From 5ce22e0865998281fb62c8f0dbe1f0c4b26a1999 Mon Sep 17 00:00:00 2001
From: "John Chodera (MSKCC)" <choderaj@mskcc.org>
Date: Thu, 30 Oct 2014 18:51:53 -0400
Subject: [PATCH 1/5] Removed immutable PDF of v0.31 docs, since these have
 been moved to mutable README.md.

---
 v0.31_docs.pdf | Bin 114616 -> 0 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 delete mode 100644 v0.31_docs.pdf

diff --git a/v0.31_docs.pdf b/v0.31_docs.pdf
deleted file mode 100644
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TP(h3f27%x_ek`pjgY$m?Mb#J-


From dddd1e42c33b668a2973e0aca52b1d59eaa12e61 Mon Sep 17 00:00:00 2001
From: "John Chodera (MSKCC)" <choderaj@mskcc.org>
Date: Thu, 30 Oct 2014 19:11:12 -0400
Subject: [PATCH 2/5] Added script to extract only primary data from old
 database file.

---
 primary-data/primary-data.pickle | 11956 +++++++++++++++++++++++++++++
 scripts/extract-primary-data.py  |    44 +
 2 files changed, 12000 insertions(+)
 create mode 100644 primary-data/primary-data.pickle
 create mode 100644 scripts/extract-primary-data.py

diff --git a/primary-data/primary-data.pickle b/primary-data/primary-data.pickle
new file mode 100644
index 00000000..ec4c2558
--- /dev/null
+++ b/primary-data/primary-data.pickle
@@ -0,0 +1,11956 @@
+(dp1
+S'mobley_1323538'
+p2
+(dp3
+S'smiles'
+p4
+S'CCOP(=O)(OCC)OCC'
+p5
+sS'notes'
+p6
+(lp7
+S'Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.'
+p8
+asS'd_expt'
+p9
+F0.20000000000000001
+sS'expt'
+p10
+F-7.5
+sS'expt_reference'
+p11
+S'10.1039/P29900000291'
+p12
+sS'nickname'
+p13
+S' triethylphosphate'
+p14
+ssS'mobley_2661134'
+p15
+(dp16
+g4
+S'c1cc(cc(c1)O)C#N'
+p17
+sg6
+(lp18
+S'Experimental uncertainty not presently available, so assigned a default value.'
+p19
+asg9
+F0.59999999999999998
+sg10
+F-9.6500000000000004
+sg11
+S'10.1021/ct050097l'
+p20
+sg13
+S' 3-hydroxybenzonitrile'
+p21
+ssS'mobley_6929123'
+p22
+(dp23
+g4
+S'COC(=O)CCl'
+p24
+sg6
+(lp25
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4
+sg11
+S'10.1139/v80-201'
+p26
+sg13
+S' methyl 2-chloroacetate'
+p27
+ssS'mobley_3395921'
+p28
+(dp29
+g4
+S'C1CCOCC1'
+p30
+sg6
+(lp31
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.1200000000000001
+sg11
+g20
+sg13
+S' tetrahydropyran'
+p32
+ssS'mobley_5449201'
+p33
+(dp34
+g4
+S'CCCCC'
+p35
+sg6
+(lp36
+g8
+asg9
+F0.20000000000000001
+sg10
+F2.2999999999999998
+sg11
+g12
+sg13
+S' n-pentane'
+p37
+ssS'mobley_5631798'
+p38
+(dp39
+g4
+S'N'
+sg6
+(lp40
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.29
+sg11
+g20
+sg13
+S' ammonia'
+p41
+ssS'mobley_1674094'
+p42
+(dp43
+g4
+S'CCCCC#C'
+p44
+sg6
+(lp45
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.28999999999999998
+sg11
+g20
+sg13
+S' hex-1-yne'
+p46
+ssS'mobley_9838013'
+p47
+(dp48
+g4
+S'CCC(C)(C)O'
+p49
+sg6
+(lp50
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.4299999999999997
+sg11
+g20
+sg13
+S' 2-methylbutan-2-ol'
+p51
+ssS'mobley_1735893'
+p52
+(dp53
+g4
+S'CCCCCC(=O)O'
+p54
+sg6
+(lp55
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.21
+sg11
+g20
+sg13
+S' hexanoic acid'
+p56
+ssS'mobley_2198613'
+p57
+(dp58
+g4
+S'CCCl'
+p59
+sg6
+(lp60
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.63
+sg11
+g20
+sg13
+S' chloroethane'
+p61
+ssS'mobley_1449384'
+p62
+(dp63
+g4
+S'Cc1ccc(cc1)C(C)C'
+p64
+sg6
+(lp65
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.68000000000000005
+sg11
+g20
+sg13
+S' 1-isopropyl-4-methyl-benzene'
+p66
+ssS'mobley_3682850'
+p67
+(dp68
+g4
+S'C1CCC(=O)CC1'
+p69
+sg6
+(lp70
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.9100000000000001
+sg11
+g20
+sg13
+S' cyclohexanone'
+p71
+ssS'mobley_3264884'
+p72
+(dp73
+g4
+S'c1ccc2cc(ccc2c1)N'
+p74
+sg6
+(lp75
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.4699999999999998
+sg11
+g20
+sg13
+S' naphthalen-2-amine'
+p76
+ssS'mobley_8614858'
+p77
+(dp78
+g4
+S'CCCCCCC'
+p79
+sg6
+(lp80
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.6699999999999999
+sg11
+g20
+sg13
+S' heptane'
+p81
+ssS'mobley_4043987'
+p82
+(dp83
+g4
+S'CCCCC(C)C'
+p84
+sg6
+(lp85
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.9300000000000002
+sg11
+g20
+sg13
+S' 2-methylhexane'
+p86
+ssS'mobley_2864987'
+p87
+(dp88
+g4
+S'CCC[C@@H](C)O'
+p89
+sg6
+(lp90
+S'Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p91
+asg9
+F0.59999999999999998
+sg10
+F-4.3899999999999997
+sg11
+g20
+sg13
+S' pentan-2-ol'
+p92
+ssS'mobley_859464'
+p93
+(dp94
+g4
+S'CC(C)COC(=O)C'
+p95
+sg6
+(lp96
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.3599999999999999
+sg11
+g20
+sg13
+S' isobutyl acetate'
+p97
+ssS'mobley_3053621'
+p98
+(dp99
+g4
+S'c1ccccc1'
+p100
+sg6
+(lp101
+g8
+asg9
+F0.20000000000000001
+sg10
+F-0.90000000000000002
+sg11
+g12
+sg13
+S' benzene'
+p102
+ssS'mobley_1352110'
+p103
+(dp104
+g4
+S'CCCCN(CC)C(=O)SCCC'
+p105
+sg6
+(lp106
+g19
+asg9
+F1.9299999999999999
+sg10
+F-3.6400000000000001
+sg11
+S'10.1021/jp806724u'
+p107
+sg13
+S' pebulate'
+p108
+ssS'mobley_4291494'
+p109
+(dp110
+g4
+S'c1ccnc(c1)Cl'
+p111
+sg6
+(lp112
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.3899999999999997
+sg11
+g20
+sg13
+S' 2-chloropyridine'
+p113
+ssS'mobley_2364370'
+p114
+(dp115
+g4
+S'CCCCOC(=O)C'
+p116
+sg6
+(lp117
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.6400000000000001
+sg11
+g20
+sg13
+S' butyl acetate'
+p118
+ssS'mobley_1893815'
+p119
+(dp120
+g4
+S'C(C(Cl)(Cl)Cl)Cl'
+p121
+sg6
+(lp122
+g19
+asg9
+F0.10000000000000001
+sg10
+F-1.4299999999999999
+sg11
+S'10.1007/s10822-012-9568-8'
+p123
+sg13
+S' 1,1,1,2-tetrachloroethane'
+p124
+ssS'mobley_5200358'
+p125
+(dp126
+g4
+S'CC(C)(/C=N\\OC(=O)NC)SC'
+p127
+sg6
+(lp128
+S'Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p129
+asg9
+F0.10000000000000001
+sg10
+F-9.8399999999999999
+sg11
+g107
+sg13
+S' aldicarb'
+p130
+ssS'mobley_9246215'
+p131
+(dp132
+g4
+S'C=CCC=C'
+p133
+sg6
+(lp134
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.93000000000000005
+sg11
+g20
+sg13
+S' penta-1,4-diene'
+p135
+ssS'mobley_5110043'
+p136
+(dp137
+g4
+S'Cc1ccc2cc(ccc2c1)C'
+p138
+sg6
+(lp139
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.6299999999999999
+sg11
+g20
+sg13
+S' 2,6-dimethylnaphthalene'
+p140
+ssS'mobley_6190089'
+p141
+(dp142
+g4
+S'C(C(Cl)Cl)(Cl)Cl'
+p143
+sg6
+(lp144
+g19
+asg9
+F0.10000000000000001
+sg10
+F-2.3700000000000001
+sg11
+g123
+sg13
+S' 1,1,2,2-tetrachloroethane'
+p145
+ssS'mobley_6266306'
+p146
+(dp147
+g4
+S'C1CNC1'
+p148
+sg6
+(lp149
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.5599999999999996
+sg11
+g20
+sg13
+S' azetidine'
+p150
+ssS'mobley_2850833'
+p151
+(dp152
+g4
+S'c1ccc(c(c1)C=O)O'
+p153
+sg6
+(lp154
+g19
+asg9
+cnumpy.core.multiarray
+scalar
+p155
+(cnumpy
+dtype
+p156
+(S'f8'
+I0
+I1
+tRp157
+(I3
+S'<'
+NNNI-1
+I-1
+I0
+tbS'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp158
+sg10
+g155
+(g157
+S'\xb8\x1e\x85\xebQ\xb8\x12\xc0'
+tRp159
+sg11
+S'SAMPL4_Guthrie'
+p160
+sg13
+S' 2-hydroxybenzaldehyde'
+p161
+ssS'mobley_9246351'
+p162
+(dp163
+g4
+S'C(Br)Br'
+p164
+sg6
+(lp165
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.96
+sg11
+g20
+sg13
+S' dibromomethane'
+p166
+ssS'mobley_8011706'
+p167
+(dp168
+g4
+S'CN(C)C=O'
+p169
+sg6
+(lp170
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.8099999999999996
+sg11
+g20
+sg13
+S' N,N-dimethylformamide'
+p171
+ssS'mobley_4924862'
+p172
+(dp173
+g4
+S'CC(C)CCOC=O'
+p174
+sg6
+(lp175
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.1299999999999999
+sg11
+g20
+sg13
+S' isopentyl formate'
+p176
+ssS'mobley_9942801'
+p177
+(dp178
+g4
+S'CCc1ccc(cc1)C'
+p179
+sg6
+(lp180
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.94999999999999996
+sg11
+g20
+sg13
+S' 1-ethyl-4-methyl-benzene'
+p181
+ssS'mobley_7578802'
+p182
+(dp183
+g4
+S'C(Br)(Br)Br'
+p184
+sg6
+(lp185
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.1299999999999999
+sg11
+g20
+sg13
+S' bromoform'
+p186
+ssS'mobley_8861672'
+p187
+(dp188
+g4
+S'Cc1ccnc(c1)C'
+p189
+sg6
+(lp190
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.8600000000000003
+sg11
+g20
+sg13
+S' 2,4-dimethylpyridine'
+p191
+ssS'mobley_194273'
+p192
+(dp193
+g4
+S'CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br'
+p194
+sg6
+(lp195
+S'Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p196
+asg9
+F1.9299999999999999
+sg10
+F-9.7300000000000004
+sg11
+g107
+sg13
+S' bromacil'
+p197
+ssS'mobley_1244778'
+p198
+(dp199
+g4
+S'C1CCCC(CC1)O'
+p200
+sg6
+(lp201
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.4800000000000004
+sg11
+g20
+sg13
+S' cycloheptanol'
+p202
+ssS'mobley_468867'
+p203
+(dp204
+g4
+S'C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl'
+p205
+sg6
+(lp206
+g19
+asg9
+F0.10000000000000001
+sg10
+F-2.5499999999999998
+sg11
+g107
+sg13
+S' heptachlor'
+p207
+ssS'mobley_8827942'
+p208
+(dp209
+g4
+S'c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl'
+p210
+sg6
+(lp211
+g19
+asg9
+F0.10000000000000001
+sg10
+F-4.0499999999999998
+sg11
+g123
+sg13
+S' 1,2,4-trichlorodibenzo-p-dioxin'
+p212
+ssS'mobley_3738859'
+p213
+(dp214
+g4
+S'CCCCCBr'
+p215
+sg6
+(lp216
+g8
+asg9
+F0.20000000000000001
+sg10
+F-0.10000000000000001
+sg11
+g12
+sg13
+S' 1-bromo-pentane'
+p217
+ssS'mobley_8427539'
+p218
+(dp219
+g4
+S'CCC(=O)N'
+p220
+sg6
+(lp221
+g8
+asg9
+F0.20000000000000001
+sg10
+F-9.4000000000000004
+sg11
+g12
+sg13
+S' propionamide'
+p222
+ssS'mobley_1107178'
+p223
+(dp224
+g4
+S'CCI'
+p225
+sg6
+(lp226
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.73999999999999999
+sg11
+g20
+sg13
+S' iodoethane'
+p227
+ssS'mobley_2789243'
+p228
+(dp229
+g4
+S'c1cc(cnc1)Cl'
+p230
+sg6
+(lp231
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.0099999999999998
+sg11
+g20
+sg13
+S' 3-chloropyridine'
+p232
+ssS'mobley_2008055'
+p233
+(dp234
+g4
+S'CC'
+p235
+sg6
+(lp236
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.8300000000000001
+sg11
+g20
+sg13
+S' ethane'
+p237
+ssS'mobley_1873346'
+p238
+(dp239
+g4
+S'Cc1ccccc1'
+p240
+sg6
+(lp241
+g8
+asg9
+F0.20000000000000001
+sg10
+F-0.90000000000000002
+sg11
+g12
+sg13
+S' toluene'
+p242
+ssS'mobley_7794077'
+p243
+(dp244
+g4
+S'c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F'
+p245
+sg6
+(lp246
+g19
+asg9
+F0.16
+sg10
+F-15.460000000000001
+sg11
+S'10.1007/s10822-010-9350-8'
+p247
+sg13
+S' 5-trifluoromethyluracil'
+p248
+ssS'mobley_1849020'
+p249
+(dp250
+g4
+S'CCOP(=S)(OCC)SCSc1ccc(cc1)Cl'
+p251
+sg6
+(lp252
+g19
+aS'Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization.'
+p253
+asg9
+F0.82999999999999996
+sg10
+F-6.5
+sg11
+g107
+sg13
+S' carbophenothion'
+p254
+ssS'mobley_8798016'
+p255
+(dp256
+g4
+S'c1cnccc1C=O'
+p257
+sg6
+(lp258
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7
+sg11
+g20
+sg13
+S' pyridine-4-carbaldehyde'
+p259
+ssS'mobley_5157661'
+p260
+(dp261
+g4
+S'CC(C)C'
+p262
+sg6
+(lp263
+g8
+asg9
+F0.20000000000000001
+sg10
+F2.2999999999999998
+sg11
+g12
+sg13
+S' isobutane'
+p264
+ssS'mobley_6201330'
+p265
+(dp266
+g4
+S'CCCOC(=O)c1ccc(cc1)O'
+p267
+sg6
+(lp268
+g19
+asg9
+F0.22
+sg10
+F-9.3699999999999992
+sg11
+g247
+sg13
+S' propyl paraben'
+p269
+ssS'mobley_4620651'
+p270
+(dp271
+g4
+S'COC(=O)C1CC1'
+p272
+sg6
+(lp273
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.0999999999999996
+sg11
+g20
+sg13
+S' methyl cyclopropanecarboxylate'
+p274
+ssS'mobley_9717937'
+p275
+(dp276
+g4
+S'c1ccc(cc1)c2ccccc2Cl'
+p277
+sg6
+(lp278
+g19
+asg9
+F0.10000000000000001
+sg10
+F-2.6899999999999999
+sg11
+g123
+sg13
+S' 1-chloro-2-phenyl-benzene'
+p279
+ssS'mobley_6861308'
+p280
+(dp281
+g4
+S'CN(C)C(=O)Nc1ccccc1'
+p282
+sg6
+(lp283
+g19
+asg9
+F1.9299999999999999
+sg10
+F-9.1300000000000008
+sg11
+g107
+sg13
+S' fenuron'
+p284
+ssS'mobley_4630641'
+p285
+(dp286
+g4
+S'COCCOC'
+p287
+sg6
+(lp288
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.8399999999999999
+sg11
+g20
+sg13
+S' 1,2-dimethoxyethane'
+p289
+ssS'mobley_2636578'
+p290
+(dp291
+g4
+S'C(CO[N+](=O)[O-])CO[N+](=O)[O-]'
+p292
+sg6
+(lp293
+g19
+aS'IUPAC name and SMILES standardized in v0.2 to match PubChem.\n'
+p294
+asg9
+g155
+(g157
+S'\xf6(\\\x8f\xc2\xf5\xd8?'
+tRp295
+sg10
+g155
+(g157
+S'333333\x13\xc0'
+tRp296
+sg11
+g160
+sg13
+S' 3-nitrooxypropyl nitrate'
+p297
+ssS'mobley_5571660'
+p298
+(dp299
+g4
+S'Cc1cccc(c1N)C'
+p300
+sg6
+(lp301
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.21
+sg11
+g20
+sg13
+S' 2,6-dimethylaniline'
+p302
+ssS'mobley_7690440'
+p303
+(dp304
+g4
+S'CSSC'
+p305
+sg6
+(lp306
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.8300000000000001
+sg11
+g20
+sg13
+S' methyldisulfanylmethane'
+p307
+ssS'mobley_2523689'
+p308
+(dp309
+g4
+S'c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl'
+p310
+sg6
+(lp311
+g19
+aS'Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization.'
+p312
+asg9
+F1.9299999999999999
+sg10
+F-16.43
+sg11
+g107
+sg13
+S' pyrazon'
+p313
+ssS'mobley_4479135'
+p314
+(dp315
+g4
+S'C=C(c1ccccc1)c2ccccc2'
+p316
+sg6
+(lp317
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp318
+sg10
+g155
+(g157
+S'=\n\xd7\xa3p=\x06\xc0'
+tRp319
+sg11
+g160
+sg13
+S' 1,1-diphenylethene'
+p320
+ssS'mobley_7176248'
+p321
+(dp322
+g4
+S'CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]'
+p323
+sg6
+(lp324
+g19
+aS'Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization.'
+p325
+asg9
+F0.10000000000000001
+sg10
+F-3.25
+sg11
+g107
+sg13
+S' trifluralin'
+p326
+ssS'mobley_2295058'
+p327
+(dp328
+g4
+S'COC(=O)c1ccc(cc1)O'
+p329
+sg6
+(lp330
+g19
+asg9
+F0.26000000000000001
+sg10
+F-9.5099999999999998
+sg11
+g247
+sg13
+S' methyl paraben'
+p331
+ssS'mobley_819018'
+p332
+(dp333
+g4
+S'CC(=CCC/C(=C/CO)/C)C'
+p334
+sg6
+(lp335
+g19
+aS'IUPAC name standardized in v0.2 to match PubChem.\n'
+p336
+asg9
+g155
+(g157
+S'\xb8\x1e\x85\xebQ\xb8\xce?'
+tRp337
+sg10
+g155
+(g157
+S'\xcd\xcc\xcc\xcc\xcc\xcc\x11\xc0'
+tRp338
+sg11
+g160
+sg13
+S' (2E)-3,7-dimethylocta-2,6-dien-1-ol'
+p339
+ssS'mobley_1976156'
+p340
+(dp341
+g4
+S'CCCCCCCCC=O'
+p342
+sg6
+(lp343
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.0699999999999998
+sg11
+g20
+sg13
+S' nonanal'
+p344
+ssS'mobley_2197088'
+p345
+(dp346
+g4
+S'CCCCCCCCCC'
+p347
+sg6
+(lp348
+g19
+asg9
+F0.59999999999999998
+sg10
+F3.1600000000000001
+sg11
+g20
+sg13
+S' decane'
+p349
+ssS'mobley_627267'
+p350
+(dp351
+g4
+S'CC(C)CBr'
+p352
+sg6
+(lp353
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.029999999999999999
+sg11
+g20
+sg13
+S' 1-bromo-2-methyl-propane'
+p354
+ssS'mobley_7415647'
+p355
+(dp356
+g4
+S'CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]'
+p357
+sg6
+(lp358
+g19
+asg9
+F0.59999999999999998
+sg10
+F-11.949999999999999
+sg11
+S'10.1139/v92-210'
+p359
+sg13
+S' N,N-dimethyl-4-nitro-benzamide'
+p360
+ssS'mobley_6812653'
+p361
+(dp362
+g4
+S'CCCCCC'
+p363
+sg6
+(lp364
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.48
+sg11
+g20
+sg13
+S' hexane'
+p365
+ssS'mobley_5052949'
+p366
+(dp367
+g4
+S'CCCSCCC'
+p368
+sg6
+(lp369
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.28
+sg11
+g20
+sg13
+S' 1-propylsulfanylpropane'
+p370
+ssS'mobley_3151666'
+p371
+(dp372
+g4
+S'CCCCCCCCCCO'
+p373
+sg6
+(lp374
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.6400000000000001
+sg11
+g20
+sg13
+S' decan-1-ol'
+p375
+ssS'mobley_1659169'
+p376
+(dp377
+g4
+S'C1COCCN1'
+p378
+sg6
+(lp379
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.1699999999999999
+sg11
+g20
+sg13
+S' morpholine'
+p380
+ssS'mobley_9534740'
+p381
+(dp382
+g4
+S'C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O'
+p383
+sg6
+(lp384
+g19
+aS'Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization.'
+p385
+asg9
+F0.22
+sg10
+F-25.469999999999999
+sg11
+g247
+sg13
+S' d-glucose'
+p386
+ssS'mobley_994483'
+p387
+(dp388
+g4
+S'CCBr'
+p389
+sg6
+(lp390
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.73999999999999999
+sg11
+g20
+sg13
+S' bromoethane'
+p391
+ssS'mobley_1189457'
+p392
+(dp393
+g4
+S'CSc1ccccc1'
+p394
+sg6
+(lp395
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.73
+sg11
+g20
+sg13
+S' methylsulfanylbenzene'
+p396
+ssS'mobley_8260524'
+p397
+(dp398
+g4
+S'CC#C'
+p399
+sg6
+(lp400
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.47999999999999998
+sg11
+g20
+sg13
+S' prop-1-yne'
+p401
+ssS'mobley_646007'
+p402
+(dp403
+g4
+S'C1CCNC1'
+p404
+sg6
+(lp405
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.4800000000000004
+sg11
+g20
+sg13
+S' pyrrolidine'
+p406
+ssS'mobley_8436428'
+p407
+(dp408
+g4
+S'CC(C)CC(C)C'
+p409
+sg6
+(lp410
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.8300000000000001
+sg11
+g20
+sg13
+S' 2,4-dimethylpentane'
+p411
+ssS'mobley_6804509'
+p412
+(dp413
+g4
+S'c1c(c(cc(c1Cl)Cl)Cl)Cl'
+p414
+sg6
+(lp415
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.3400000000000001
+sg11
+g20
+sg13
+S' 1,2,4,5-tetrachlorobenzene'
+p416
+ssS'mobley_6843802'
+p417
+(dp418
+g4
+S'c1ccc(cc1)O[C@@H](C(F)F)F'
+p419
+sg6
+(lp420
+S'Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p421
+asg9
+F0.59999999999999998
+sg10
+F-1.29
+sg11
+S'J. Lu, 1994, Ph.D. Thesis, University of Western Ontario'
+p422
+sg13
+S' 1,2,2-trifluoroethoxybenzene'
+p423
+ssS'mobley_1922649'
+p424
+(dp425
+g4
+S'COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]'
+p426
+sg6
+(lp427
+g19
+aS'Changed IUPAC name from methyparathion to methylparathion for better handling/standardization.'
+p428
+asg9
+F0.10000000000000001
+sg10
+F-7.1900000000000004
+sg11
+g107
+sg13
+S' methylparathion'
+p429
+ssS'mobley_632905'
+p430
+(dp431
+g4
+S'CC(=O)c1ccc(cc1)OC'
+p432
+sg6
+(lp433
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.4000000000000004
+sg11
+g20
+sg13
+S' 4-acetylanisole'
+p434
+ssS'mobley_4039055'
+p435
+(dp436
+g4
+S'c1c(c(=O)[nH]c(=O)[nH]1)Br'
+p437
+sg6
+(lp438
+g19
+asg9
+F0.55000000000000004
+sg10
+F-18.170000000000002
+sg11
+g247
+sg13
+S' 5-bromouracil'
+p439
+ssS'mobley_5346580'
+p440
+(dp441
+g4
+S'CC(=O)C(C)(C)C'
+p442
+sg6
+(lp443
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.1099999999999999
+sg11
+g20
+sg13
+S' 3,3-dimethylbutan-2-one'
+p444
+ssS'mobley_4683624'
+p445
+(dp446
+g4
+S'CCCc1ccc(cc1)O'
+p447
+sg6
+(lp448
+g19
+aS'Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements.\n'
+p449
+asg9
+F0.68999999999999995
+sg10
+g155
+(g157
+S'\xd7\xa3p=\n\xd7\x14\xc0'
+tRp450
+sg11
+S'10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274'
+p451
+sg13
+S' 4-propylphenol'
+p452
+ssS'mobley_6619554'
+p453
+(dp454
+g4
+S'CCCCC(=O)OCC'
+p455
+sg6
+(lp456
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4900000000000002
+sg11
+g20
+sg13
+S' ethyl pentanoate'
+p457
+ssS'mobley_3034976'
+p458
+(dp459
+g4
+S'CC(=O)O'
+p460
+sg6
+(lp461
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.6900000000000004
+sg11
+g20
+sg13
+S' acetic acid'
+p462
+ssS'mobley_8426916'
+p463
+(dp464
+g4
+S'CCNCC'
+p465
+sg6
+(lp466
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.0700000000000003
+sg11
+g20
+sg13
+S' N-ethylethanamine'
+p467
+ssS'mobley_550662'
+p468
+(dp469
+g4
+S'CC(OC)(OC)OC'
+p470
+sg6
+(lp471
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.4199999999999999
+sg11
+S'10.1021/ja00802a021'
+p472
+sg13
+S' 1,1,1-trimethoxyethane'
+p473
+ssS'mobley_755351'
+p474
+(dp475
+g4
+S'COc1cccc(c1)N'
+p476
+sg6
+(lp477
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.29
+sg11
+g20
+sg13
+S' 3-methoxyaniline'
+p478
+ssS'mobley_2751110'
+p479
+(dp480
+g4
+S'c1cc(ccc1[N+](=O)[O-])O'
+p481
+sg6
+(lp482
+g19
+asg9
+F0.59999999999999998
+sg10
+F-10.640000000000001
+sg11
+g20
+sg13
+S' 4-nitrophenol'
+p483
+ssS'mobley_5977084'
+p484
+(dp485
+g4
+S'Cc1cccnc1'
+p486
+sg6
+(lp487
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.7699999999999996
+sg11
+g20
+sg13
+S' 3-methylpyridine'
+p488
+ssS'mobley_5816127'
+p489
+(dp490
+g4
+S'COCCO'
+p491
+sg6
+(lp492
+g19
+aS'Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references.\n'
+p493
+asg9
+F0.40000000000000002
+sg10
+g155
+(g157
+S'z\x14\xaeG\xe1z\x1a\xc0'
+tRp494
+sg11
+S'10.1007/BF00646936 and 10.1136/oem.45.8.561'
+p495
+sg13
+S' 2-methoxyethanol'
+p496
+ssS'mobley_6257907'
+p497
+(dp498
+g4
+S'c1cc(cc(c1)Cl)N'
+p499
+sg6
+(lp500
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.8200000000000003
+sg11
+g20
+sg13
+S' 3-chloroaniline'
+p501
+ssS'mobley_1963873'
+p502
+(dp503
+g4
+S'CC(=O)NC'
+p504
+sg6
+(lp505
+g19
+asg9
+F0.59999999999999998
+sg10
+F-10
+sg11
+g20
+sg13
+S' N-methylacetamide'
+p506
+ssS'mobley_7015518'
+p507
+(dp508
+g4
+S'COC'
+p509
+sg6
+(lp510
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.9099999999999999
+sg11
+g20
+sg13
+S' methoxymethane'
+p511
+ssS'mobley_6195751'
+p512
+(dp513
+g4
+S'COc1c(c(c(c(c1Cl)C=O)Cl)OC)O'
+p514
+sg6
+(lp515
+g19
+asg9
+g155
+(g157
+S'R\xb8\x1e\x85\xebQ\xe8?'
+tRp516
+sg10
+F-8.6799999999999997
+sg11
+g160
+sg13
+S' 2,6-dichlorosyringaldehyde'
+p517
+ssS'mobley_5390332'
+p518
+(dp519
+g4
+S'CCCC(=O)OC'
+p520
+sg6
+(lp521
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.8300000000000001
+sg11
+g20
+sg13
+S' methyl butanoate'
+p522
+ssS'mobley_1017962'
+p523
+(dp524
+g4
+S'CCCCCC(=O)OC'
+p525
+sg6
+(lp526
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4900000000000002
+sg11
+g20
+sg13
+S' methyl hexanoate'
+p527
+ssS'mobley_5538249'
+p528
+(dp529
+g4
+S'c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl'
+p530
+sg6
+(lp531
+g19
+asg9
+F0.10000000000000001
+sg10
+F-2.1600000000000001
+sg11
+g123
+sg13
+S' 1,3,5-trichloro-2-phenyl-benzene'
+p532
+ssS'mobley_9741965'
+p533
+(dp534
+g4
+S'C[C@@H](CCON([O-])[O-])ON([O-])[O-]'
+p535
+sg6
+(lp536
+g19
+asg9
+g155
+(g157
+S'\xf6(\\\x8f\xc2\xf5\xd8?'
+tRp537
+sg10
+g155
+(g157
+S')\\\x8f\xc2\xf5(\x11\xc0'
+tRp538
+sg11
+g160
+sg13
+S' 1,3-bis-(nitrooxy)butane'
+p539
+ssS'mobley_5616693'
+p540
+(dp541
+g4
+S'C[C@@H]1CC[C@H](C(=O)C1)C(C)C'
+p542
+sg6
+(lp543
+g19
+asg9
+F0.25
+sg10
+F-2.5299999999999998
+sg11
+g160
+sg13
+S' i-menthone'
+p544
+ssS'mobley_9114381'
+p545
+(dp546
+g4
+S'COC(=O)CC#N'
+p547
+sg6
+(lp548
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.7199999999999998
+sg11
+g26
+sg13
+S' methyl 2-cyanoacetate'
+p549
+ssS'mobley_9209581'
+p550
+(dp551
+g4
+S'CN(C)C'
+p552
+sg6
+(lp553
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.2000000000000002
+sg11
+g20
+sg13
+S' N,N-dimethylmethanamine'
+p554
+ssS'mobley_1160109'
+p555
+(dp556
+g4
+S'C[C@@H]1CC[C@H](CC1=O)C(=C)C'
+p557
+sg6
+(lp558
+g19
+asg9
+F0.20999999999999999
+sg10
+F-3.75
+sg11
+g160
+sg13
+S' (E)-dihydrocarvone'
+p559
+ssS'mobley_3515580'
+p560
+(dp561
+g4
+S'COc1ccccc1O'
+p562
+sg6
+(lp563
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp564
+sg10
+g155
+(g157
+S'\xc3\xf5(\\\x8f\xc2\x17\xc0'
+tRp565
+sg11
+g160
+sg13
+S' 2-methoxyphenol'
+p566
+ssS'mobley_1571523'
+p567
+(dp568
+g4
+S'Cc1cccc(c1C)O'
+p569
+sg6
+(lp570
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.1600000000000001
+sg11
+g20
+sg13
+S' 2,3-dimethylphenol'
+p571
+ssS'mobley_2023925'
+p572
+(dp573
+g4
+S'[C@@H](C(F)(F)F)(OC(F)F)Cl'
+p574
+sg6
+(lp575
+S'Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p576
+asg9
+F0.59999999999999998
+sg10
+F0.10000000000000001
+sg11
+g20
+sg13
+S' isoflurane'
+p577
+ssS'mobley_2771569'
+p578
+(dp579
+g4
+S'CN1CCNCC1'
+p580
+sg6
+(lp581
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.7699999999999996
+sg11
+g20
+sg13
+S' 1-methylpiperazine'
+p582
+ssS'mobley_8785107'
+p583
+(dp584
+g4
+S'C[C@H]1CC[C@@H](O1)C'
+p585
+sg6
+(lp586
+S'Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p587
+asg9
+F0.59999999999999998
+sg10
+F-2.9199999999999999
+sg11
+g20
+sg13
+S' 2,5-dimethyltetrahydrofuran'
+p588
+ssS'mobley_2881590'
+p589
+(dp590
+g4
+S'CC(C)CO[N+](=O)[O-]'
+p591
+sg6
+(lp592
+g19
+asg9
+F0.10000000000000001
+sg10
+F-1.8799999999999999
+sg11
+g107
+sg13
+S' isobutyl nitrate'
+p593
+ssS'mobley_313406'
+p594
+(dp595
+g4
+S'CCCO'
+p596
+sg6
+(lp597
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.8499999999999996
+sg11
+g20
+sg13
+S' propan-1-ol'
+p598
+ssS'mobley_3274817'
+p599
+(dp600
+g4
+S'CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]'
+p601
+sg6
+(lp602
+g19
+aS'Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization.'
+p603
+asg9
+F1.9299999999999999
+sg10
+F-6.2300000000000004
+sg11
+g107
+sg13
+S' dinoseb'
+p604
+ssS'mobley_9979854'
+p605
+(dp606
+g4
+S'C[C@H](C(F)(F)F)O'
+p607
+sg6
+(lp608
+S'Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p609
+asg9
+F0.20000000000000001
+sg10
+F-4.2000000000000002
+sg11
+g12
+sg13
+S' 111-trifluoropropan-2-ol'
+p610
+ssS'mobley_2126135'
+p611
+(dp612
+g4
+S'CCc1ccccc1O'
+p613
+sg6
+(lp614
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp615
+sg10
+g155
+(g157
+S'\xa4p=\n\xd7\xa3\x16\xc0'
+tRp616
+sg11
+g160
+sg13
+S' 2-ethylphenol'
+p617
+ssS'mobley_6743808'
+p618
+(dp619
+g4
+S'Cc1ccc(cc1C)O'
+p620
+sg6
+(lp621
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.5
+sg11
+g20
+sg13
+S' 3,4-dimethylphenol'
+p622
+ssS'mobley_2493732'
+p623
+(dp624
+g4
+S'C=C(Cl)Cl'
+p625
+sg6
+(lp626
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.25
+sg11
+g20
+sg13
+S' 1,1-dichloroethylene'
+p627
+ssS'mobley_9407874'
+p628
+(dp629
+g4
+S'CCCCCCC(=O)C'
+p630
+sg6
+(lp631
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.8799999999999999
+sg11
+g20
+sg13
+S' octan-2-one'
+p632
+ssS'mobley_7142697'
+p633
+(dp634
+g4
+S'CCCCCN'
+p635
+sg6
+(lp636
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.0899999999999999
+sg11
+g20
+sg13
+S' pentan-1-amine'
+p637
+ssS'mobley_1896013'
+p638
+(dp639
+g4
+S'C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O'
+p640
+sg6
+(lp641
+g19
+aS'Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization.'
+p642
+asg9
+F0.27000000000000002
+sg10
+F-20.52
+sg11
+g247
+sg13
+S' xylose'
+p643
+ssS'mobley_49274'
+p644
+(dp645
+g4
+S'CCCCCC#C'
+p646
+sg6
+(lp647
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.59999999999999998
+sg11
+g20
+sg13
+S' hept-1-yne'
+p648
+ssS'mobley_4694328'
+p649
+(dp650
+g4
+S'CCCCCCCC=O'
+p651
+sg6
+(lp652
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.29
+sg11
+g20
+sg13
+S' octanal'
+p653
+ssS'mobley_7913234'
+p654
+(dp655
+g4
+S'CCCCOC[C@H](C)O'
+p656
+sg6
+(lp657
+S'Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p658
+asg9
+g155
+(g157
+S'333333\xc3?'
+tRp659
+sg10
+g155
+(g157
+S'\xecQ\xb8\x1e\x85\xeb\x16\xc0'
+tRp660
+sg11
+g160
+sg13
+S' 1-butoxy-2-propanol'
+p661
+ssS'mobley_1178614'
+p662
+(dp663
+g4
+S'c1ccc(c(c1)O)Cl'
+p664
+sg6
+(lp665
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5499999999999998
+sg11
+g20
+sg13
+S' 2-chlorophenol'
+p666
+ssS'mobley_951560'
+p667
+(dp668
+g4
+S'C1CNCCN1'
+p669
+sg6
+(lp670
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.4000000000000004
+sg11
+g20
+sg13
+S' piperazine'
+p671
+ssS'mobley_3211679'
+p672
+(dp673
+g4
+S'C1CCC=CC1'
+p674
+sg6
+(lp675
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp676
+sg10
+g155
+(g157
+S'\xecQ\xb8\x1e\x85\xeb\xc1?'
+tRp677
+sg11
+g160
+sg13
+S' cyclohexene'
+p678
+ssS'mobley_6359156'
+p679
+(dp680
+g4
+S'c1ccc(cc1)c2cc(ccc2Cl)Cl'
+p681
+sg6
+(lp682
+g19
+asg9
+F0.10000000000000001
+sg10
+F-2.46
+sg11
+g123
+sg13
+S' 1,4-dichloro-2-phenyl-benzene'
+p683
+ssS'mobley_3234716'
+p684
+(dp685
+g4
+S'Cc1ccc(cc1)C'
+p686
+sg6
+(lp687
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.80000000000000004
+sg11
+g20
+sg13
+S' p-xylene'
+p688
+ssS'mobley_5286200'
+p689
+(dp690
+g4
+S'C(CCCl)CCl'
+p691
+sg6
+(lp692
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.3199999999999998
+sg11
+g20
+sg13
+S' 1,4-dichlorobutane'
+p693
+ssS'mobley_7988076'
+p694
+(dp695
+g4
+S'c1cc(ccc1C=O)O'
+p696
+sg6
+(lp697
+g19
+asg9
+F0.59999999999999998
+sg10
+F-8.8300000000000001
+sg11
+g20
+sg13
+S' 4-hydroxybenzaldehyde'
+p698
+ssS'mobley_6854178'
+p699
+(dp700
+g4
+S'CC(C)OC=O'
+p701
+sg6
+(lp702
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.02
+sg11
+g20
+sg13
+S' isopropyl formate'
+p703
+ssS'mobley_9617923'
+p704
+(dp705
+g4
+S'CCCCCCCCC(=O)C'
+p706
+sg6
+(lp707
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.3399999999999999
+sg11
+g20
+sg13
+S' decan-2-one'
+p708
+ssS'mobley_2402487'
+p709
+(dp710
+g4
+S'CCOC(=O)CC(=O)OCC'
+p711
+sg6
+(lp712
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6
+sg11
+S'10.1139/v91-2'
+p713
+sg13
+S' diethyl propanedioate'
+p714
+ssS'mobley_1235151'
+p715
+(dp716
+g4
+S'CCCCC[N+](=O)[O-]'
+p717
+sg6
+(lp718
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.8199999999999998
+sg11
+g20
+sg13
+S' 1-nitropentane'
+p719
+ssS'mobley_2689721'
+p720
+(dp721
+g4
+S'C1CCCCC1'
+p722
+sg6
+(lp723
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.23
+sg11
+g20
+sg13
+S' cyclohexane'
+p724
+ssS'mobley_4613090'
+p725
+(dp726
+g4
+S'c1ccc(cc1)Cn2ccnc2'
+p727
+sg6
+(lp728
+g19
+asg9
+g155
+(g157
+S'\xb8\x1e\x85\xebQ\xb8\xbe?'
+tRp729
+sg10
+g155
+(g157
+S'\x85\xebQ\xb8\x1e\x85\x1e\xc0'
+tRp730
+sg11
+g160
+sg13
+S' 1-benzylimidazole'
+p731
+ssS'mobley_1838110'
+p732
+(dp733
+g4
+S'C(C(F)(Cl)Cl)(F)(F)Cl'
+p734
+sg6
+(lp735
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.77
+sg11
+g20
+sg13
+S' 1,1,2-Trichlorotrifluoroethane'
+p736
+ssS'mobley_3083321'
+p737
+(dp738
+g4
+S'COCOC'
+p739
+sg6
+(lp740
+S'Topology and coordinate files re-generated 10/9/13 from original .mol2 files.'
+p741
+ag19
+aS'Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n'
+p742
+asg9
+F0.20000000000000001
+sg10
+F-2.9300000000000002
+sg11
+S'10.1021/jm070549+'
+p743
+sg13
+S' dimethoxymethane'
+p744
+ssS'mobley_3572203'
+p745
+(dp746
+g4
+S'CCCCCOC(=O)CC'
+p747
+sg6
+(lp748
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.1099999999999999
+sg11
+g20
+sg13
+S' pentyl propanoate'
+p749
+ssS'mobley_3843583'
+p750
+(dp751
+g4
+S'c1ccc2c(c1)cccc2N'
+p752
+sg6
+(lp753
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.2800000000000002
+sg11
+g20
+sg13
+S' naphthalen-1-amine'
+p754
+ssS'mobley_8127829'
+p755
+(dp756
+g4
+S'CCc1ccccc1'
+p757
+sg6
+(lp758
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.79000000000000004
+sg11
+g20
+sg13
+S' ethylbenzene'
+p759
+ssS'mobley_7983227'
+p760
+(dp761
+g4
+S'CC[C@@H](C)CO'
+p762
+sg6
+(lp763
+S'Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p764
+asg9
+F0.59999999999999998
+sg10
+F-4.4199999999999999
+sg11
+g20
+sg13
+S' 2-methylbutan-1-ol'
+p765
+ssS'mobley_2390199'
+p766
+(dp767
+g4
+S'CCCC(=O)CCC'
+p768
+sg6
+(lp769
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.9199999999999999
+sg11
+g20
+sg13
+S' heptan-4-one'
+p770
+ssS'mobley_2960202'
+p771
+(dp772
+g4
+S'c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2'
+p773
+sg6
+(lp774
+g19
+asg9
+F1
+sg10
+F-3.71
+sg11
+g123
+sg13
+S' 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin'
+p775
+ssS'mobley_5326154'
+p776
+(dp777
+g4
+S'CN(C)c1ccccc1'
+p778
+sg6
+(lp779
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.4500000000000002
+sg11
+g20
+sg13
+S' N,N-dimethylaniline'
+p780
+ssS'mobley_7176290'
+p781
+(dp782
+g4
+S'c1cc(cc(c1)O)[N+](=O)[O-]'
+p783
+sg6
+(lp784
+g19
+asg9
+F0.59999999999999998
+sg10
+F-9.6199999999999992
+sg11
+g20
+sg13
+S' 3-nitrophenol'
+p785
+ssS'mobley_6334915'
+p786
+(dp787
+g4
+S'COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC'
+p788
+sg6
+(lp789
+g19
+aS'Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization.'
+p790
+asg9
+F1.9299999999999999
+sg10
+F-12.74
+sg11
+g107
+sg13
+S' trichlorfon'
+p791
+ssS'mobley_6497672'
+p792
+(dp793
+g4
+S'C/C=C/C=O'
+p794
+sg6
+(lp795
+S'Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p796
+asg9
+F0.59999999999999998
+sg10
+F-4.2199999999999998
+sg11
+g20
+sg13
+S' but-2-enal'
+p797
+ssS'mobley_5665561'
+p798
+(dp799
+g4
+S'Cc1cc(c2ccccc2c1)C'
+p800
+sg6
+(lp801
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4700000000000002
+sg11
+g20
+sg13
+S' 1,3-dimethylnaphthalene'
+p802
+ssS'mobley_4850657'
+p803
+(dp804
+g4
+S'CS(=O)(=O)Cl'
+p805
+sg6
+(lp806
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.8700000000000001
+sg11
+S'10.1139/v98-084'
+p807
+sg13
+S' methanesulfonyl chloride'
+p808
+ssS'mobley_8809190'
+p809
+(dp810
+g4
+S'CCCCc1ccccc1'
+p811
+sg6
+(lp812
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.40000000000000002
+sg11
+g20
+sg13
+S' butylbenzene'
+p813
+ssS'mobley_1743409'
+p814
+(dp815
+g4
+S'CCOC(=O)CCC(=O)OCC'
+p816
+sg6
+(lp817
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.71
+sg11
+g713
+sg13
+S' diethyl butanedioate'
+p818
+ssS'mobley_900088'
+p819
+(dp820
+g4
+S'CC(=C)C(=C)C'
+p821
+sg6
+(lp822
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.40000000000000002
+sg11
+g20
+sg13
+S' 2,3-dimethylbuta-1,3-diene'
+p823
+ssS'mobley_5759258'
+p824
+(dp825
+g4
+S'CCCCCO'
+p826
+sg6
+(lp827
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5700000000000003
+sg11
+g20
+sg13
+S' pentan-1-ol'
+p828
+ssS'mobley_7608435'
+p829
+(dp830
+g4
+S'CCCCCCCC(=O)OC'
+p831
+sg6
+(lp832
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.04
+sg11
+g20
+sg13
+S' methyl octanoate'
+p833
+ssS'mobley_3006808'
+p834
+(dp835
+g4
+S'C(C(F)(F)F)O'
+p836
+sg6
+(lp837
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.3099999999999996
+sg11
+S'10.1039/F19736901577'
+p838
+sg13
+S' 2,2,2-trifluoroethanol'
+p839
+ssS'mobley_6303022'
+p840
+(dp841
+g4
+S'CCc1ccncc1'
+p842
+sg6
+(lp843
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.7300000000000004
+sg11
+g20
+sg13
+S' 4-ethylpyridine'
+p844
+ssS'mobley_7047032'
+p845
+(dp846
+g4
+S'CC(C)(C)Cl'
+p847
+sg6
+(lp848
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.0900000000000001
+sg11
+g20
+sg13
+S' 2-chloro-2-methyl-propane'
+p849
+ssS'mobley_1708457'
+p850
+(dp851
+g4
+S'CS(=O)(=O)C'
+p852
+sg6
+(lp853
+g19
+asg9
+F0.59999999999999998
+sg10
+F-10.08
+sg11
+S'J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384'
+p854
+sg13
+S' methylsulfonylmethane'
+p855
+ssS'mobley_1079207'
+p856
+(dp857
+g4
+S'c1cc(cc(c1)Cl)Cl'
+p858
+sg6
+(lp859
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.97999999999999998
+sg11
+g20
+sg13
+S' 1,3-dichlorobenzene'
+p860
+ssS'mobley_486214'
+p861
+(dp862
+g4
+S'COc1cccc(c1O)OC'
+p863
+sg6
+(lp864
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp865
+sg10
+g155
+(g157
+S'\xd7\xa3p=\n\xd7\x1b\xc0'
+tRp866
+sg11
+g160
+sg13
+S' 2,6-dimethoxyphenol'
+p867
+ssS'mobley_8573194'
+p868
+(dp869
+g4
+S'CCCC=O'
+p870
+sg6
+(lp871
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.1800000000000002
+sg11
+g20
+sg13
+S' butanal'
+p872
+ssS'mobley_7375018'
+p873
+(dp874
+g4
+S'CCCCCCCCCC(=O)C'
+p875
+sg6
+(lp876
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.1499999999999999
+sg11
+g20
+sg13
+S' undecan-2-one'
+p877
+ssS'mobley_4792268'
+p878
+(dp879
+g4
+S'CCCCC(=O)O'
+p880
+sg6
+(lp881
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.1600000000000001
+sg11
+g20
+sg13
+S' pentanoic acid'
+p882
+ssS'mobley_1520842'
+p883
+(dp884
+g4
+S'Cc1ccncc1'
+p885
+sg6
+(lp886
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.9299999999999997
+sg11
+g20
+sg13
+S' 4-methylpyridine'
+p887
+ssS'mobley_5520946'
+p888
+(dp889
+g4
+S'c1ccc(cc1)S'
+p890
+sg6
+(lp891
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.5499999999999998
+sg11
+g20
+sg13
+S' benzenethiol'
+p892
+ssS'mobley_2005792'
+p893
+(dp894
+g4
+S'c1ccc(cc1)c2ccccc2'
+p895
+sg6
+(lp896
+g8
+aS'Changed IUPAC name from biphenyle to biphenyl for better handling/standardization.'
+p897
+asg9
+F0.20000000000000001
+sg10
+F-2.7000000000000002
+sg11
+g12
+sg13
+S' biphenyl'
+p898
+ssS'mobley_7688753'
+p899
+(dp900
+g4
+S'c1cc(cc(c1)O)C=O'
+p901
+sg6
+(lp902
+g19
+aS"Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed.\n"
+p903
+asg9
+F1.8999999999999999
+sg10
+F-9.5199999999999996
+sg11
+g20
+sg13
+S' 3-hydroxybenzaldehyde'
+p904
+ssS'mobley_7860938'
+p905
+(dp906
+g4
+S'CCCCNCCCC'
+p907
+sg6
+(lp908
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.2400000000000002
+sg11
+g20
+sg13
+S' N-butylbutan-1-amine'
+p909
+ssS'mobley_4780078'
+p910
+(dp911
+g4
+S'Cc1ccc(c(c1)C)O'
+p912
+sg6
+(lp913
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.0099999999999998
+sg11
+g20
+sg13
+S' 2,4-dimethylphenol'
+p914
+ssS'mobley_3709920'
+p915
+(dp916
+g4
+S'CCCCCCCC=C'
+p917
+sg6
+(lp918
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.0600000000000001
+sg11
+g20
+sg13
+S' non-1-ene'
+p919
+ssS'mobley_7542832'
+p920
+(dp921
+g4
+S'CCCOCCC'
+p922
+sg6
+(lp923
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.1599999999999999
+sg11
+g20
+sg13
+S' 1-propoxypropane'
+p924
+ssS'mobley_2492140'
+p925
+(dp926
+g4
+S'C(C(Cl)(Cl)Cl)(Cl)Cl'
+p927
+sg6
+(lp928
+g19
+asg9
+F0.10000000000000001
+sg10
+F-1.23
+sg11
+g123
+sg13
+S' 1,1,1,2,2-pentachloroethane'
+p929
+ssS'mobley_8899867'
+p930
+(dp931
+g4
+S'C1CCC(C1)O'
+p932
+sg6
+(lp933
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.4900000000000002
+sg11
+g20
+sg13
+S' cyclopentanol'
+p934
+ssS'mobley_5371840'
+p935
+(dp936
+g4
+S'c1ccc2c(c1)Oc3ccc(cc3O2)Cl'
+p937
+sg6
+(lp938
+g19
+asg9
+F0.10000000000000001
+sg10
+F-3.1000000000000001
+sg11
+g123
+sg13
+S' 2-chlorodibenzo-p-dioxin'
+p939
+ssS'mobley_2929847'
+p940
+(dp941
+g4
+S'CC(C)CC(=O)O'
+p942
+sg6
+(lp943
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.0899999999999999
+sg11
+g20
+sg13
+S' 3-methylbutanoic acid'
+p944
+ssS'mobley_8006582'
+p945
+(dp946
+g4
+S'C1CCCC1'
+p947
+sg6
+(lp948
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.2
+sg11
+g20
+sg13
+S' cyclopentane'
+p949
+ssS'mobley_2146331'
+p950
+(dp951
+g4
+S'C=O'
+p952
+sg6
+(lp953
+g19
+aS'Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.\n'
+p954
+asg9
+F0.59999999999999998
+sg10
+F-2.75
+sg11
+g20
+sg13
+S' formaldehyde'
+p955
+ssS'mobley_2099370'
+p956
+(dp957
+g4
+S'C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O'
+p958
+sg6
+(lp959
+S'Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p960
+asg9
+F0.17999999999999999
+sg10
+F-10.779999999999999
+sg11
+g247
+sg13
+S' ketoprofen'
+p961
+ssS'mobley_1781152'
+p962
+(dp963
+g4
+S'CC(C)(C)C(=O)OC'
+p964
+sg6
+(lp965
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.3999999999999999
+sg11
+g20
+sg13
+S' methyl 2,2-dimethylpropanoate'
+p966
+ssS'mobley_3968043'
+p967
+(dp968
+g4
+S'C1CCC(=O)C1'
+p969
+sg6
+(lp970
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.7000000000000002
+sg11
+g20
+sg13
+S' cyclopentanone'
+p971
+ssS'mobley_3323117'
+p972
+(dp973
+g4
+S'C1CC[S+2](C1)([O-])[O-]'
+p974
+sg6
+(lp975
+g19
+asg9
+F0.31
+sg10
+F-8.6099999999999994
+sg11
+g247
+sg13
+S' sulfolane'
+p976
+ssS'mobley_4043951'
+p977
+(dp978
+g4
+S'CCCC=C'
+p979
+sg6
+(lp980
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.6799999999999999
+sg11
+g20
+sg13
+S' pent-1-ene'
+p981
+ssS'mobley_8705848'
+p982
+(dp983
+g4
+S'CC(C)NC(C)C'
+p984
+sg6
+(lp985
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.2200000000000002
+sg11
+g20
+sg13
+S' 2-Propanamine'
+p986
+ssS'mobley_2484519'
+p987
+(dp988
+g4
+S'c1ccc(cc1)CCl'
+p989
+sg6
+(lp990
+g741
+ag19
+ag742
+asg9
+F0.20000000000000001
+sg10
+F-1.9299999999999999
+sg11
+g743
+sg13
+S' benzyl chloride'
+p991
+ssS'mobley_547634'
+p992
+(dp993
+g4
+S'Cc1cc2ccccc2cc1C'
+p994
+sg6
+(lp995
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.7799999999999998
+sg11
+g20
+sg13
+S' 2,3-dimethylnaphthalene'
+p996
+ssS'mobley_8311321'
+p997
+(dp998
+g4
+S'C(F)(F)Cl'
+p999
+sg6
+(lp1000
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.5
+sg11
+g20
+sg13
+S' chloro-difluoro-methane'
+p1001
+ssS'mobley_3318135'
+p1002
+(dp1003
+g4
+S'CCCCC(=O)CCCC'
+p1004
+sg6
+(lp1005
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.6400000000000001
+sg11
+g20
+sg13
+S' nonan-5-one'
+p1006
+ssS'mobley_3761215'
+p1007
+(dp1008
+g4
+S'CC(Cl)(Cl)Cl'
+p1009
+sg6
+(lp1010
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.19
+sg11
+g20
+sg13
+S' 1,1,1-trichloroethane'
+p1011
+ssS'mobley_3047364'
+p1012
+(dp1013
+g4
+S'CCNc1nc(nc(n1)SC)NC(C)C'
+p1014
+sg6
+(lp1015
+g19
+aS'Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization.'
+p1016
+asg9
+F0.45000000000000001
+sg10
+F-7.6500000000000004
+sg11
+g107
+sg13
+S' ametryne'
+p1017
+ssS'mobley_3183805'
+p1018
+(dp1019
+g4
+S'Cc1ccc(c(c1)C)C'
+p1020
+sg6
+(lp1021
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.85999999999999999
+sg11
+g20
+sg13
+S' 1,2,4-trimethylbenzene'
+p1022
+ssS'mobley_1717215'
+p1023
+(dp1024
+g4
+S'COC=O'
+p1025
+sg6
+(lp1026
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.7799999999999998
+sg11
+g20
+sg13
+S' methyl formate'
+p1027
+ssS'mobley_5600967'
+p1028
+(dp1029
+g4
+S'CN(C)C(=O)c1ccc(cc1)OC'
+p1030
+sg6
+(lp1031
+g19
+asg9
+F0.59999999999999998
+sg10
+F-11.01
+sg11
+g359
+sg13
+S' 4-methoxy-N,N-dimethyl-benzamide'
+p1032
+ssS'mobley_6794076'
+p1033
+(dp1034
+g4
+S'CC(=O)c1ccncc1'
+p1035
+sg6
+(lp1036
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.6200000000000001
+sg11
+g20
+sg13
+S' 1-(4-pyridyl)ethanone'
+p1037
+ssS'mobley_6055410'
+p1038
+(dp1039
+g4
+S'c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O'
+p1040
+sg6
+(lp1041
+g19
+asg9
+F0.20000000000000001
+sg10
+F-9.4000000000000004
+sg11
+g247
+sg13
+S' diflunisal'
+p1042
+ssS'mobley_7455579'
+p1043
+(dp1044
+g4
+S'CC(C)COC=O'
+p1045
+sg6
+(lp1046
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.2200000000000002
+sg11
+g20
+sg13
+S' isobutyl formate'
+p1047
+ssS'mobley_7393673'
+p1048
+(dp1049
+g4
+S'COc1ccc(cc1)C(=O)OC'
+p1050
+sg6
+(lp1051
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.3300000000000001
+sg11
+g359
+sg13
+S' methyl 4-methoxybenzoate'
+p1052
+ssS'mobley_7676709'
+p1053
+(dp1054
+g4
+S'CC1=CC(=O)[C@@H](CC1)C(C)C'
+p1055
+sg6
+(lp1056
+S'Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1057
+asg9
+F0.10000000000000001
+sg10
+F-4.5099999999999998
+sg11
+g160
+sg13
+S' d-piperitone'
+p1058
+ssS'mobley_2845466'
+p1059
+(dp1060
+g4
+S'c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl'
+p1061
+sg6
+(lp1062
+g19
+asg9
+F1
+sg10
+F-3.3700000000000001
+sg11
+g123
+sg13
+S' 2,3,7,8-tetrachlorodibenzo-p-dioxin'
+p1063
+ssS'mobley_9197172'
+p1064
+(dp1065
+g4
+S'CCCCCCC=C'
+p1066
+sg6
+(lp1067
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.9199999999999999
+sg11
+g20
+sg13
+S' oct-1-ene'
+p1068
+ssS'mobley_9055303'
+p1069
+(dp1070
+g4
+S'C'
+sg6
+(lp1071
+g8
+asg9
+F0.20000000000000001
+sg10
+F2
+sg11
+g12
+sg13
+S' methane'
+p1072
+ssS'mobley_6935906'
+p1073
+(dp1074
+g4
+S'CC(=CCC[C@](C)(C=C)OC(=O)C)C'
+p1075
+sg6
+(lp1076
+g19
+asg9
+g155
+(g157
+S'333333\xeb?'
+tRp1077
+sg10
+g155
+(g157
+S'\xecQ\xb8\x1e\x85\xeb\x03\xc0'
+tRp1078
+sg11
+g160
+sg13
+S' AC1L9CWH'
+p1079
+ssS'mobley_7239499'
+p1080
+(dp1081
+g4
+S'c1ccc2c(c1)Oc3cccc(c3O2)Cl'
+p1082
+sg6
+(lp1083
+g19
+asg9
+F0.10000000000000001
+sg10
+F-3.52
+sg11
+g123
+sg13
+S' 1-chlorodibenzo-p-dioxin'
+p1084
+ssS'mobley_4193752'
+p1085
+(dp1086
+g4
+S'c1ccc(cc1)[N+](=O)[O-]'
+p1087
+sg6
+(lp1088
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.1200000000000001
+sg11
+g20
+sg13
+S' nitrobenzene'
+p1089
+ssS'mobley_2844990'
+p1090
+(dp1091
+g4
+S'c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl'
+p1092
+sg6
+(lp1093
+g19
+asg9
+F1
+sg10
+F-3.8399999999999999
+sg11
+g123
+sg13
+S' 1,2,3,7-tetrachlorodibenzo-p-dioxin'
+p1094
+ssS'mobley_2925352'
+p1095
+(dp1096
+g4
+S'Cc1ccc(cc1)O'
+p1097
+sg6
+(lp1098
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.1299999999999999
+sg11
+g20
+sg13
+S' p-cresol'
+p1099
+ssS'mobley_4934872'
+p1100
+(dp1101
+g4
+S'CCOC(OCC)Oc1ccccc1'
+p1102
+sg6
+(lp1103
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.2300000000000004
+sg11
+g854
+sg13
+S' diethoxymethoxybenzene'
+p1104
+ssS'mobley_1923244'
+p1105
+(dp1106
+g4
+S'CCCC'
+p1107
+sg6
+(lp1108
+g8
+asg9
+F0.20000000000000001
+sg10
+F2.1000000000000001
+sg11
+g12
+sg13
+S' n-butane'
+p1109
+ssS'mobley_3690931'
+p1110
+(dp1111
+g4
+S'CCCC(=O)OCCC'
+p1112
+sg6
+(lp1113
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.2799999999999998
+sg11
+g20
+sg13
+S' propyl butanoate'
+p1114
+ssS'mobley_6359135'
+p1115
+(dp1116
+g4
+S'C(Cl)(Cl)(Cl)Cl'
+p1117
+sg6
+(lp1118
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.080000000000000002
+sg11
+g20
+sg13
+S' carbon tetrachloride'
+p1119
+ssS'mobley_1857976'
+p1120
+(dp1121
+g4
+S'C(CCl)Cl'
+p1122
+sg6
+(lp1123
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.79
+sg11
+g20
+sg13
+S' 1,2-dichloroethane'
+p1124
+ssS'mobley_2068538'
+p1125
+(dp1126
+g4
+S'CCC'
+p1127
+sg6
+(lp1128
+g8
+asg9
+F0.20000000000000001
+sg10
+F2
+sg11
+g12
+sg13
+S' propane'
+p1129
+ssS'mobley_52782'
+p1130
+(dp1131
+g4
+S'C(CO[N+](=O)[O-])O[N+](=O)[O-]'
+p1132
+sg6
+(lp1133
+g19
+aS'Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization.'
+p1134
+asg9
+F0.10000000000000001
+sg10
+F-5.7300000000000004
+sg11
+g107
+sg13
+S' 1,2-dinitroxyethane'
+p1135
+ssS'mobley_4584540'
+p1136
+(dp1137
+g4
+S'Cc1cccc(n1)C'
+p1138
+sg6
+(lp1139
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5899999999999999
+sg11
+g20
+sg13
+S' 2,6-dimethylpyridine'
+p1140
+ssS'mobley_7573149'
+p1141
+(dp1142
+g4
+S'CCCOC(=O)C'
+p1143
+sg6
+(lp1144
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.79
+sg11
+g20
+sg13
+S' propyl acetate'
+p1145
+ssS'mobley_7758918'
+p1146
+(dp1147
+g4
+S'CCC(=O)O'
+p1148
+sg6
+(lp1149
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.46
+sg11
+g20
+sg13
+S' propionic acid'
+p1150
+ssS'mobley_2763835'
+p1151
+(dp1152
+g4
+S'CCOc1ccccc1'
+p1153
+sg6
+(lp1154
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.2200000000000002
+sg11
+g20
+sg13
+S' ethoxybenzene'
+p1155
+ssS'mobley_4218209'
+p1156
+(dp1157
+g4
+S'COc1ccc(cc1)N'
+p1158
+sg6
+(lp1159
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.4800000000000004
+sg11
+g20
+sg13
+S' 4-methoxyaniline'
+p1160
+ssS'mobley_2727678'
+p1161
+(dp1162
+g4
+S'c1c(c(=O)[nH]c(=O)[nH]1)I'
+p1163
+sg6
+(lp1164
+g19
+asg9
+F0.64000000000000001
+sg10
+F-18.719999999999999
+sg11
+g247
+sg13
+S' 5-iodouracil'
+p1165
+ssS'mobley_6973347'
+p1166
+(dp1167
+g4
+S'CCOC(=O)C'
+p1168
+sg6
+(lp1169
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.9399999999999999
+sg11
+g20
+sg13
+S' ethyl acetate'
+p1170
+ssS'mobley_6175884'
+p1171
+(dp1172
+g4
+S'Cc1ccc(cc1)C=O'
+p1173
+sg6
+(lp1174
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.2699999999999996
+sg11
+g20
+sg13
+S' 4-methylbenzaldehyde'
+p1175
+ssS'mobley_6235784'
+p1176
+(dp1177
+g4
+S'CC[C@H](C)Cl'
+p1178
+sg6
+(lp1179
+S'Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1180
+asg9
+F0.59999999999999998
+sg10
+F0
+sg11
+g20
+sg13
+S' 2-chlorobutane'
+p1181
+ssS'mobley_5026370'
+p1182
+(dp1183
+g4
+S'c1cnccc1C#N'
+p1184
+sg6
+(lp1185
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.0199999999999996
+sg11
+g20
+sg13
+S' pyridine-4-carbonitrile'
+p1186
+ssS'mobley_3762186'
+p1187
+(dp1188
+g4
+S'C(Cl)Cl'
+p1189
+sg6
+(lp1190
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.3100000000000001
+sg11
+g20
+sg13
+S' dichloromethane'
+p1191
+ssS'mobley_1977493'
+p1192
+(dp1193
+g4
+S'CCCCl'
+p1194
+sg6
+(lp1195
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.33000000000000002
+sg11
+g20
+sg13
+S' 1-chloropropane'
+p1196
+ssS'mobley_1396156'
+p1197
+(dp1198
+g4
+S'c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O'
+p1199
+sg6
+(lp1200
+g19
+asg9
+F0.25
+sg10
+F-5.2199999999999998
+sg11
+g247
+sg13
+S' pentachloronitrobenzene'
+p1201
+ssS'mobley_9507933'
+p1202
+(dp1203
+g4
+S'Cc1ccc(nc1)C'
+p1204
+sg6
+(lp1205
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.7199999999999998
+sg11
+g20
+sg13
+S' 2,5-dimethylpyridine'
+p1206
+ssS'mobley_9913368'
+p1207
+(dp1208
+g4
+S'C(=C/Cl)\\Cl'
+p1209
+sg6
+(lp1210
+S'Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1211
+asg9
+F0.59999999999999998
+sg10
+F-0.78000000000000003
+sg11
+g20
+sg13
+S' (E)-1,2-dichloroethylene'
+p1212
+ssS'mobley_3167746'
+p1213
+(dp1214
+g4
+S'CCCCCCCC'
+p1215
+sg6
+(lp1216
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.8799999999999999
+sg11
+g20
+sg13
+S' octane'
+p1217
+ssS'mobley_2725802'
+p1218
+(dp1219
+g4
+S'CC(=O)N1CCCC1'
+p1220
+sg6
+(lp1221
+g19
+asg9
+F0.59999999999999998
+sg10
+F-9.8000000000000007
+sg11
+g20
+sg13
+S' 1-pyrrolidin-1-ylethanone'
+p1222
+ssS'mobley_7912193'
+p1223
+(dp1224
+g4
+S'CCCCOC(=O)c1ccc(cc1)O'
+p1225
+sg6
+(lp1226
+g19
+asg9
+F0.27000000000000002
+sg10
+F-8.7200000000000006
+sg11
+g247
+sg13
+S' butyl paraben'
+p1227
+ssS'mobley_242480'
+p1228
+(dp1229
+g4
+S'c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N'
+p1230
+sg6
+(lp1231
+g19
+asg9
+g155
+(g157
+S'ffffff\xd6?'
+tRp1232
+sg10
+g155
+(g157
+S"33333\xb3'\xc0"
+tRp1233
+sg11
+g160
+sg13
+S' disperse violet'
+p1234
+ssS'mobley_5445548'
+p1235
+(dp1236
+g4
+S'CC(C)c1ccccc1'
+p1237
+sg6
+(lp1238
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.29999999999999999
+sg11
+g20
+sg13
+S' cumene'
+p1239
+ssS'mobley_8823527'
+p1240
+(dp1241
+g4
+S'c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl'
+p1242
+sg6
+(lp1243
+g19
+asg9
+F0.13
+sg10
+F-3.6099999999999999
+sg11
+g123
+sg13
+S" 2,3',4',5,5'-pentachloro-biphenyl"
+p1244
+ssS'mobley_1019269'
+p1245
+(dp1246
+g4
+S'CCCCO'
+p1247
+sg6
+(lp1248
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.7199999999999998
+sg11
+g20
+sg13
+S' butan-1-ol'
+p1249
+ssS'mobley_1755375'
+p1250
+(dp1251
+g4
+S'Cc1cccc(c1O)C'
+p1252
+sg6
+(lp1253
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.2599999999999998
+sg11
+g20
+sg13
+S' 2,6-dimethylphenol'
+p1254
+ssS'mobley_4371692'
+p1255
+(dp1256
+g4
+S'c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N'
+p1257
+sg6
+(lp1258
+g19
+asg9
+g155
+(g157
+S'\xecQ\xb8\x1e\x85\xeb\xd1?'
+tRp1259
+sg10
+g155
+(g157
+S'\x8f\xc2\xf5(\\\x0f#\xc0'
+tRp1260
+sg11
+g160
+sg13
+S' 1-amino-4-hydroxyanthraquinone'
+p1261
+ssS'mobley_1139153'
+p1262
+(dp1263
+g4
+S'CC(C)CC(C)(C)C'
+p1264
+sg6
+(lp1265
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.8900000000000001
+sg11
+g20
+sg13
+S' 2,2,4-trimethylpentane'
+p1266
+ssS'mobley_5471704'
+p1267
+(dp1268
+g4
+S'CC(C)CCOC(=O)C'
+p1269
+sg6
+(lp1270
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.21
+sg11
+g20
+sg13
+S' isopentyl acetate'
+p1271
+ssS'mobley_6060301'
+p1272
+(dp1273
+g4
+S'CCCCCCN'
+p1274
+sg6
+(lp1275
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.9500000000000002
+sg11
+g20
+sg13
+S' hexan-1-amine'
+p1276
+ssS'mobley_588781'
+p1277
+(dp1278
+g4
+S'CCCCCCc1ccccc1'
+p1279
+sg6
+(lp1280
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.040000000000000001
+sg11
+g20
+sg13
+S' hexylbenzene'
+p1281
+ssS'mobley_2354112'
+p1282
+(dp1283
+g4
+S'CCc1cccc(c1)O'
+p1284
+sg6
+(lp1285
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.25
+sg11
+g20
+sg13
+S' 3-ethylphenol'
+p1286
+ssS'mobley_6896128'
+p1287
+(dp1288
+g4
+S'CCCC[C@@H](C)CC'
+p1289
+sg6
+(lp1290
+S'Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1291
+asg9
+F0.59999999999999998
+sg10
+F2.9700000000000002
+sg11
+g20
+sg13
+S' 3-methylheptane'
+p1292
+ssS'mobley_8772587'
+p1293
+(dp1294
+g4
+S'CCCCI'
+p1295
+sg6
+(lp1296
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.25
+sg11
+g20
+sg13
+S' 1-iodobutane'
+p1297
+ssS'mobley_5456566'
+p1298
+(dp1299
+g4
+S'c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl'
+p1300
+sg6
+(lp1301
+g19
+asg9
+F1
+sg10
+F-2.98
+sg11
+g123
+sg13
+S' decachlorobiphenyl'
+p1302
+ssS'mobley_2371092'
+p1303
+(dp1304
+g4
+S'Cc1ccncc1C'
+p1305
+sg6
+(lp1306
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.2199999999999998
+sg11
+g20
+sg13
+S' 3,4-dimethylpyridine'
+p1307
+ssS'mobley_1328936'
+p1308
+(dp1309
+g4
+S'COC(=O)c1ccc(cc1)[N+](=O)[O-]'
+p1310
+sg6
+(lp1311
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.8799999999999999
+sg11
+g359
+sg13
+S' methyl 4-nitrobenzoate'
+p1312
+ssS'mobley_5499659'
+p1313
+(dp1314
+g4
+S'Cn1ccnc1'
+p1315
+sg6
+(lp1316
+g19
+asg9
+F0.59999999999999998
+sg10
+F-8.4100000000000001
+sg11
+g20
+sg13
+S' 1-methylimidazole'
+p1317
+ssS'mobley_2792521'
+p1318
+(dp1319
+g4
+S'CCC/C=C/C=O'
+p1320
+sg6
+(lp1321
+S'Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1322
+aS'Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field.'
+p1323
+asg9
+F0.59999999999999998
+sg10
+F-3.6800000000000002
+sg11
+S'10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2'
+p1324
+sg13
+S' (2E)-hex-2-enal'
+p1325
+ssS'mobley_9974966'
+p1326
+(dp1327
+g4
+S'CC(C)SC(C)C'
+p1328
+sg6
+(lp1329
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.21
+sg11
+g20
+sg13
+S' 2-isopropylsulfanylpropane'
+p1330
+ssS'mobley_6733657'
+p1331
+(dp1332
+g4
+S'C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl'
+p1333
+sg6
+(lp1334
+g19
+asg9
+F0.10000000000000001
+sg10
+F-3.4399999999999999
+sg11
+g107
+sg13
+S' chlordane'
+p1335
+ssS'mobley_9121449'
+p1336
+(dp1337
+g4
+S'CCC#C'
+p1338
+sg6
+(lp1339
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.16
+sg11
+g20
+sg13
+S' but-1-yne'
+p1340
+ssS'mobley_2310185'
+p1341
+(dp1342
+g4
+S'CCO'
+p1343
+sg6
+(lp1344
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5
+sg11
+g20
+sg13
+S' ethanol'
+p1345
+ssS'mobley_7099614'
+p1346
+(dp1347
+g4
+S'C=CCCl'
+p1348
+sg6
+(lp1349
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.56999999999999995
+sg11
+g20
+sg13
+S' 3-chloroprop-1-ene'
+p1350
+ssS'mobley_7295828'
+p1351
+(dp1352
+g4
+S'COc1ccccc1'
+p1353
+sg6
+(lp1354
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4500000000000002
+sg11
+g20
+sg13
+S' anisole'
+p1355
+ssS'mobley_63712'
+p1356
+(dp1357
+g4
+S'CN1CCCCC1'
+p1358
+sg6
+(lp1359
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.8799999999999999
+sg11
+g20
+sg13
+S' 1-methylpiperidine'
+p1360
+ssS'mobley_3060426'
+p1361
+(dp1362
+g4
+S'CC(C)CCC(C)(C)C'
+p1363
+sg6
+(lp1364
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.9300000000000002
+sg11
+g20
+sg13
+S' 2,2,5-trimethylhexane'
+p1365
+ssS'mobley_5282042'
+p1366
+(dp1367
+g4
+S'CN(C)CCC=C1c2ccccc2CCc3c1cccc3'
+p1368
+sg6
+(lp1369
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.4299999999999997
+sg11
+g160
+sg13
+S' amitriptyline'
+p1370
+ssS'mobley_2607611'
+p1371
+(dp1372
+g4
+S'CCCCCCOC(=O)C'
+p1373
+sg6
+(lp1374
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.2599999999999998
+sg11
+g20
+sg13
+S' hexyl acetate'
+p1375
+ssS'mobley_1036761'
+p1376
+(dp1377
+g4
+S'C1CCC(CC1)N'
+p1378
+sg6
+(lp1379
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5899999999999999
+sg11
+g20
+sg13
+S' cyclohexanamine'
+p1380
+ssS'mobley_4893032'
+p1381
+(dp1382
+g4
+S'CCCCC#N'
+p1383
+sg6
+(lp1384
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.52
+sg11
+g20
+sg13
+S' pentanenitrile'
+p1385
+ssS'mobley_8558116'
+p1386
+(dp1387
+g4
+S'CN1CCOCC1'
+p1388
+sg6
+(lp1389
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.3200000000000003
+sg11
+g20
+sg13
+S' 4-methylmorpholine'
+p1390
+ssS'mobley_5518547'
+p1391
+(dp1392
+g4
+S'Cc1ccc(cc1)N'
+p1393
+sg6
+(lp1394
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.5700000000000003
+sg11
+g20
+sg13
+S' 4-methylaniline'
+p1395
+ssS'mobley_3378420'
+p1396
+(dp1397
+g4
+S'CCCCCCCCCO'
+p1398
+sg6
+(lp1399
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.8799999999999999
+sg11
+g20
+sg13
+S' nonan-1-ol'
+p1400
+ssS'mobley_9794857'
+p1401
+(dp1402
+g4
+S'CC(C)(C)OC'
+p1403
+sg6
+(lp1404
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.21
+sg11
+g713
+sg13
+S' 2-methoxy-2-methyl-propane'
+p1405
+ssS'mobley_6456034'
+p1406
+(dp1407
+g4
+S'CC(C)COC(=O)C(C)C'
+p1408
+sg6
+(lp1409
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.6899999999999999
+sg11
+g20
+sg13
+S' isobutyl 2-methylpropanoate'
+p1410
+ssS'mobley_3573480'
+p1411
+(dp1412
+g4
+S'CCCCCC(=O)C'
+p1413
+sg6
+(lp1414
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.04
+sg11
+g20
+sg13
+S' heptan-2-one'
+p1415
+ssS'mobley_676247'
+p1416
+(dp1417
+g4
+S'C(F)(F)(F)F'
+p1418
+sg6
+(lp1419
+g19
+asg9
+F0.59999999999999998
+sg10
+F3.1200000000000001
+sg11
+g20
+sg13
+S' tetrafluoromethane'
+p1420
+ssS'mobley_5760563'
+p1421
+(dp1422
+g4
+S'COS(=O)(=O)OC'
+p1423
+sg6
+(lp1424
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.0999999999999996
+sg11
+S'10.1139/v78-385'
+p1425
+sg13
+S' dimethyl sulfate'
+p1426
+ssS'mobley_8754702'
+p1427
+(dp1428
+g4
+S'CCCOC=O'
+p1429
+sg6
+(lp1430
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.48
+sg11
+g20
+sg13
+S' propyl formate'
+p1431
+ssS'mobley_3169935'
+p1432
+(dp1433
+g4
+S'c1ccc(c(c1)N)Cl'
+p1434
+sg6
+(lp1435
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.9100000000000001
+sg11
+g20
+sg13
+S' 2-chloroaniline'
+p1436
+ssS'mobley_5311804'
+p1437
+(dp1438
+g4
+S'c1ccc(cc1)CO'
+p1439
+sg6
+(lp1440
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.6200000000000001
+sg11
+g20
+sg13
+S' phenylmethanol'
+p1441
+ssS'mobley_6115639'
+p1442
+(dp1443
+g4
+S'COP(=O)(OC)OC'
+p1444
+sg6
+(lp1445
+g19
+asg9
+F0.10000000000000001
+sg10
+F-8.6999999999999993
+sg11
+g247
+sg13
+S' trimethyl phosphate'
+p1446
+ssS'mobley_6714389'
+p1447
+(dp1448
+g4
+S'CN'
+p1449
+sg6
+(lp1450
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5499999999999998
+sg11
+g20
+sg13
+S' methanamine'
+p1451
+ssS'mobley_9015240'
+p1452
+(dp1453
+g4
+S'CCCCCCCCBr'
+p1454
+sg6
+(lp1455
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.52000000000000002
+sg11
+g20
+sg13
+S' 1-bromooctane'
+p1456
+ssS'mobley_1417007'
+p1457
+(dp1458
+g4
+S'C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl'
+p1459
+sg6
+(lp1460
+S'Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1461
+asg9
+F1.9299999999999999
+sg10
+F-9.0099999999999998
+sg11
+g107
+sg13
+S' captan'
+p1462
+ssS'mobley_2681549'
+p1463
+(dp1464
+g4
+S'c1c(cc(cc1Cl)Cl)Cl'
+p1465
+sg6
+(lp1466
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.78000000000000003
+sg11
+g20
+sg13
+S' 1,3,5-trichlorobenzene'
+p1467
+ssS'mobley_4287564'
+p1468
+(dp1469
+g4
+S'Cc1ccccn1'
+p1470
+sg6
+(lp1471
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.6299999999999999
+sg11
+g20
+sg13
+S' 2-methylpyridine'
+p1472
+ssS'mobley_2043882'
+p1473
+(dp1474
+g4
+S'CC(=O)C1CCCCC1'
+p1475
+sg6
+(lp1476
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.8999999999999999
+sg11
+g20
+sg13
+S' 1-cyclohexylethanone'
+p1477
+ssS'mobley_352111'
+p1478
+(dp1479
+g4
+S'CC(=O)OCCOC(=O)C'
+p1480
+sg6
+(lp1481
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.3399999999999999
+sg11
+g20
+sg13
+S' 2-acetoxyethyl acetate'
+p1482
+ssS'mobley_3686115'
+p1483
+(dp1484
+g4
+S'CCOC(C)OCC'
+p1485
+sg6
+(lp1486
+g741
+ag19
+ag742
+asg9
+F0.20000000000000001
+sg10
+F-3.2799999999999998
+sg11
+g743
+sg13
+S' 1,1-diethoxyethane'
+p1487
+ssS'mobley_8337722'
+p1488
+(dp1489
+g4
+S'C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C'
+p1490
+sg6
+(lp1491
+g19
+asg9
+F0.28000000000000003
+sg10
+F-3.2000000000000002
+sg11
+g160
+sg13
+S' i-menthol'
+p1492
+ssS'mobley_7326706'
+p1493
+(dp1494
+g4
+S'CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl'
+p1495
+sg6
+(lp1496
+g19
+asg9
+F0.20999999999999999
+sg10
+F-5.04
+sg11
+g107
+sg13
+S' chlorpyrifos'
+p1497
+ssS'mobley_3144334'
+p1498
+(dp1499
+g4
+S'Cc1ccc(c(c1)O)C'
+p1500
+sg6
+(lp1501
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.9100000000000001
+sg11
+g20
+sg13
+S' 2,5-dimethylphenol'
+p1502
+ssS'mobley_5973402'
+p1503
+(dp1504
+g4
+S'CC(C)CCO'
+p1505
+sg6
+(lp1506
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.4199999999999999
+sg11
+g20
+sg13
+S' 3-methylbutan-1-ol'
+p1507
+ssS'mobley_6353617'
+p1508
+(dp1509
+g4
+S'CC(=O)c1cccnc1'
+p1510
+sg6
+(lp1511
+g19
+asg9
+F0.59999999999999998
+sg10
+F-8.2599999999999998
+sg11
+g20
+sg13
+S' 1-(3-pyridyl)ethanone'
+p1512
+ssS'mobley_2261979'
+p1513
+(dp1514
+g4
+S'c1cc2cccc3c2c(c1)CC3'
+p1515
+sg6
+(lp1516
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.1499999999999999
+sg11
+g20
+sg13
+S' acenaphthene'
+p1517
+ssS'mobley_4715906'
+p1518
+(dp1519
+g4
+S'C[C@@H]1CCCC[C@@H]1C'
+p1520
+sg6
+(lp1521
+S'Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1522
+asg9
+F0.59999999999999998
+sg10
+F1.5800000000000001
+sg11
+g20
+sg13
+S' 1,2-dimethylcyclohexane'
+p1523
+ssS'mobley_5952846'
+p1524
+(dp1525
+g4
+S'C(=C(Cl)Cl)(Cl)Cl'
+p1526
+sg6
+(lp1527
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.10000000000000001
+sg11
+g20
+sg13
+S' 1,1,2,2-tetrachloroethylene'
+p1528
+ssS'mobley_1903702'
+p1529
+(dp1530
+g4
+S'CC[C@H](C)O'
+p1531
+sg6
+(lp1532
+S'Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1533
+asg9
+F0.59999999999999998
+sg10
+F-4.6200000000000001
+sg11
+g20
+sg13
+S' butan-2-ol'
+p1534
+ssS'mobley_5220185'
+p1535
+(dp1536
+g4
+S'CCc1cnccn1'
+p1537
+sg6
+(lp1538
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.4500000000000002
+sg11
+g20
+sg13
+S' 2-ethylpyrazine'
+p1539
+ssS'mobley_5510474'
+p1540
+(dp1541
+g4
+S'c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2'
+p1542
+sg6
+(lp1543
+g19
+asg9
+F0.14000000000000001
+sg10
+F-3.8100000000000001
+sg11
+g123
+sg13
+S' 1,2,3,4-tetrachlorodibenzo-p-dioxin'
+p1544
+ssS'mobley_3980099'
+p1545
+(dp1546
+g4
+S'c1cc(c(c(c1)Cl)Cl)Cl'
+p1547
+sg6
+(lp1548
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.24
+sg11
+g20
+sg13
+S' 1,2,3-trichlorobenzene'
+p1549
+ssS'mobley_1944394'
+p1550
+(dp1551
+g4
+S'CN(C)CCOC(c1ccccc1)c2ccccc2'
+p1552
+sg6
+(lp1553
+g19
+asg9
+g155
+(g157
+S'\xd7\xa3p=\n\xd7\xe3?'
+tRp1554
+sg10
+g155
+(g157
+S'\xaeG\xe1z\x14\xae"\xc0'
+tRp1555
+sg11
+g160
+sg13
+S' benadryl'
+p1556
+ssS'mobley_2501588'
+p1557
+(dp1558
+g4
+S'CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]'
+p1559
+sg6
+(lp1560
+g19
+asg9
+F1.3700000000000001
+sg10
+F-2.4500000000000002
+sg11
+g107
+sg13
+S' profluralin'
+p1561
+ssS'mobley_3968739'
+p1562
+(dp1563
+g4
+S'COC(=O)c1ccccc1'
+p1564
+sg6
+(lp1565
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.9199999999999999
+sg11
+g20
+sg13
+S' methyl benzoate'
+p1566
+ssS'mobley_9897248'
+p1567
+(dp1568
+g4
+S'CC(=CCC/C(=C\\CO)/C)C'
+p1569
+sg6
+(lp1570
+g19
+aS'Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol'
+p1571
+asg9
+g155
+(g157
+S'\x00\x00\x00\x00\x00\x00\xd0?'
+tRp1572
+sg10
+g155
+(g157
+S'\x1f\x85\xebQ\xb8\x1e\x13\xc0'
+tRp1573
+sg11
+g160
+sg13
+S' nerol'
+p1574
+ssS'mobley_3727287'
+p1575
+(dp1576
+g4
+S'C1=CC(=O)C=CC1=O'
+p1577
+sg6
+(lp1578
+g8
+asg9
+F0.20000000000000001
+sg10
+F-6.5
+sg11
+g12
+sg13
+S' quinone'
+p1579
+ssS'mobley_2577969'
+p1580
+(dp1581
+g4
+S'c1cc2ccc3cccc4c3c2c(c1)cc4'
+p1582
+sg6
+(lp1583
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5199999999999996
+sg11
+g20
+sg13
+S' pyrene'
+p1584
+ssS'mobley_6620221'
+p1585
+(dp1586
+g4
+S'CC1(Cc2cccc(c2O1)OC(=O)NC)C'
+p1587
+sg6
+(lp1588
+g19
+asg9
+F0.29999999999999999
+sg10
+F-9.6099999999999994
+sg11
+g107
+sg13
+S' carbofuran'
+p1589
+ssS'mobley_3370989'
+p1590
+(dp1591
+g4
+S'CC(F)F'
+p1592
+sg6
+(lp1593
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.11
+sg11
+g20
+sg13
+S' 1,1-difluoroethane'
+p1594
+ssS'mobley_6239320'
+p1595
+(dp1596
+g4
+S'c1(=O)[nH]c(=O)[nH]c(=O)[nH]1'
+p1597
+sg6
+(lp1598
+g19
+asg9
+F0.27000000000000002
+sg10
+F-18.059999999999999
+sg11
+g247
+sg13
+S' cyanuric acid'
+p1599
+ssS'mobley_5056289'
+p1600
+(dp1601
+g4
+S'C[C@H]1CCCO1'
+p1602
+sg6
+(lp1603
+S'Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1604
+asg9
+F0.59999999999999998
+sg10
+F-3.2999999999999998
+sg11
+g20
+sg13
+S' 2-methyltetrahydrofuran'
+p1605
+ssS'mobley_6358463'
+p1606
+(dp1607
+g4
+S'c1ccc(c(c1)C(F)(F)F)C(F)(F)F'
+p1608
+sg6
+(lp1609
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.0700000000000001
+sg11
+g20
+sg13
+S' 1,2-bis(trifluoromethyl)benzene'
+p1610
+ssS'mobley_1261349'
+p1611
+(dp1612
+g4
+S'CC(C)(C)C'
+p1613
+sg6
+(lp1614
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.5099999999999998
+sg11
+g20
+sg13
+S' neopentane'
+p1615
+ssS'mobley_1363784'
+p1616
+(dp1617
+g4
+S'Cc1cc(cnc1)C'
+p1618
+sg6
+(lp1619
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.8399999999999999
+sg11
+g20
+sg13
+S' 3,5-dimethylpyridine'
+p1620
+ssS'mobley_628086'
+p1621
+(dp1622
+g4
+S'C[C@@H](C(F)(F)F)O'
+p1623
+sg6
+(lp1624
+S'Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1625
+asg9
+F0.59999999999999998
+sg10
+F-4.1600000000000001
+sg11
+g20
+sg13
+S' 1,1,1-trifluoropropan-2-ol'
+p1626
+ssS'mobley_8207196'
+p1627
+(dp1628
+g4
+S'CCNc1nc(nc(n1)Cl)NCC'
+p1629
+sg6
+(lp1630
+g19
+asg9
+F0.10000000000000001
+sg10
+F-10.220000000000001
+sg11
+g107
+sg13
+S' simazine'
+p1631
+ssS'mobley_5732611'
+p1632
+(dp1633
+g4
+S'Cc1c[nH]cn1'
+p1634
+sg6
+(lp1635
+g19
+asg9
+F0.59999999999999998
+sg10
+F-10.27
+sg11
+S'10.1021/bi00507a030'
+p1636
+sg13
+S' 4-methyl-1H-imidazole'
+p1637
+ssS'mobley_7039935'
+p1638
+(dp1639
+g4
+S'c1ccc2c(c1)cccc2O'
+p1640
+sg6
+(lp1641
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.6699999999999999
+sg11
+g20
+sg13
+S' naphthalen-1-ol'
+p1642
+ssS'mobley_1662128'
+p1643
+(dp1644
+g4
+S'CCC=C'
+p1645
+sg6
+(lp1646
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.3799999999999999
+sg11
+g20
+sg13
+S' but-1-ene'
+p1647
+ssS'mobley_9510785'
+p1648
+(dp1649
+g4
+S'c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl'
+p1650
+sg6
+(lp1651
+g19
+asg9
+F1
+sg10
+F-3.48
+sg11
+g123
+sg13
+S' 2,3,4,5-tetrachlorobiphenyl'
+p1652
+ssS'mobley_4465023'
+p1653
+(dp1654
+g4
+S'C(=C\\Cl)\\Cl'
+p1655
+sg6
+(lp1656
+S'Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1657
+asg9
+F0.59999999999999998
+sg10
+F-1.1699999999999999
+sg11
+g20
+sg13
+S' (Z)-1,2-dichloroethylene'
+p1658
+ssS'mobley_4364398'
+p1659
+(dp1660
+g4
+S'CI'
+p1661
+sg6
+(lp1662
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.89000000000000001
+sg11
+g20
+sg13
+S' iodomethane'
+p1663
+ssS'mobley_6917738'
+p1664
+(dp1665
+g4
+S'COCCN'
+p1666
+sg6
+(lp1667
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.5499999999999998
+sg11
+g20
+sg13
+S' 2-methoxyethanamine'
+p1668
+ssS'mobley_6102880'
+p1669
+(dp1670
+g4
+S'c1ccc(cc1)Oc2ccccc2'
+p1671
+sg6
+(lp1672
+g19
+asg9
+g155
+(g157
+S'\x14\xaeG\xe1z\x14\xe6?'
+tRp1673
+sg10
+g155
+(g157
+S'\xf6(\\\x8f\xc2\xf5\x06\xc0'
+tRp1674
+sg11
+g160
+sg13
+S' diphenyl ether'
+p1675
+ssS'mobley_8118832'
+p1676
+(dp1677
+g4
+S'C=CCO'
+p1678
+sg6
+(lp1679
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.0300000000000002
+sg11
+g20
+sg13
+S' prop-2-en-1-ol'
+p1680
+ssS'mobley_5076071'
+p1681
+(dp1682
+g4
+S'CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]'
+p1683
+sg6
+(lp1684
+g19
+aS'Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization.'
+p1685
+asg9
+F1.9299999999999999
+sg10
+F-5.6600000000000001
+sg11
+g107
+sg13
+S' dinitramine'
+p1686
+ssS'mobley_20524'
+p1687
+(dp1688
+g4
+S'c1ccc(cc1)O'
+p1689
+sg6
+(lp1690
+g8
+asg9
+F0.20000000000000001
+sg10
+F-6.5999999999999996
+sg11
+g12
+sg13
+S' phenol'
+p1691
+ssS'mobley_7378987'
+p1692
+(dp1693
+g4
+S'Cn1cnc2c1c(=O)n(c(=O)n2C)C'
+p1694
+sg6
+(lp1695
+g19
+asg9
+F0.73999999999999999
+sg10
+F-12.640000000000001
+sg11
+g247
+sg13
+S' caffeine'
+p1696
+ssS'mobley_7227357'
+p1697
+(dp1698
+g4
+S'CCC(CC)O'
+p1699
+sg6
+(lp1700
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.3499999999999996
+sg11
+g20
+sg13
+S' pentan-3-ol'
+p1701
+ssS'mobley_9139060'
+p1702
+(dp1703
+g4
+S'CC1CCC(CC1)C'
+p1704
+sg6
+(lp1705
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.1099999999999999
+sg11
+g20
+sg13
+S' 1,4-dimethylcyclohexane'
+p1706
+ssS'mobley_2996632'
+p1707
+(dp1708
+g4
+S'C(Cl)(Cl)Cl'
+p1709
+sg6
+(lp1710
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.0800000000000001
+sg11
+g20
+sg13
+S' chloroform'
+p1711
+ssS'mobley_9073553'
+p1712
+(dp1713
+g4
+S'CSC'
+p1714
+sg6
+(lp1715
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.6100000000000001
+sg11
+g20
+sg13
+S' methylsulfanylmethane'
+p1716
+ssS'mobley_397645'
+p1717
+(dp1718
+g4
+S'CCOC(=O)c1ccccc1'
+p1719
+sg6
+(lp1720
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.6400000000000001
+sg11
+g20
+sg13
+S' ethyl benzoate'
+p1721
+ssS'mobley_2518989'
+p1722
+(dp1723
+g4
+S'CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O'
+p1724
+sg6
+(lp1725
+S'Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1726
+asg9
+F1.9299999999999999
+sg10
+F-5.7400000000000002
+sg11
+g107
+sg13
+S' dialifor'
+p1727
+ssS'mobley_282648'
+p1728
+(dp1729
+g4
+S'c1ccc2ccccc2c1'
+p1730
+sg6
+(lp1731
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.3999999999999999
+sg11
+g20
+sg13
+S' naphthalene'
+p1732
+ssS'mobley_5857'
+p1733
+(dp1734
+g4
+S'c1ccc2c(c1)cccn2'
+p1735
+sg6
+(lp1736
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.7199999999999998
+sg11
+g20
+sg13
+S' quinoline'
+p1737
+ssS'mobley_197466'
+p1738
+(dp1739
+g4
+S'CC(=O)C1CC1'
+p1740
+sg6
+(lp1741
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.6100000000000003
+sg11
+g20
+sg13
+S' 1-cyclopropylethanone'
+p1742
+ssS'mobley_718988'
+p1743
+(dp1744
+g4
+S'CCCCCCCN'
+p1745
+sg6
+(lp1746
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.79
+sg11
+g20
+sg13
+S' heptan-1-amine'
+p1747
+ssS'mobley_967099'
+p1748
+(dp1749
+g4
+S'CC(C)[N+](=O)[O-]'
+p1750
+sg6
+(lp1751
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.1299999999999999
+sg11
+g20
+sg13
+S' 2-nitropropane'
+p1752
+ssS'mobley_1792062'
+p1753
+(dp1754
+g4
+S'C(CBr)Br'
+p1755
+sg6
+(lp1756
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.3300000000000001
+sg11
+g20
+sg13
+S' 1,2-dibromoethane'
+p1757
+ssS'mobley_7203421'
+p1758
+(dp1759
+g4
+S'CCCCCC(=O)N'
+p1760
+sg6
+(lp1761
+g19
+asg9
+F0.59999999999999998
+sg10
+F-9.3100000000000005
+sg11
+g20
+sg13
+S' hexanamide'
+p1762
+ssS'mobley_4678740'
+p1763
+(dp1764
+g4
+S'c1cc(cc(c1)C(F)(F)F)C(F)(F)F'
+p1765
+sg6
+(lp1766
+g741
+ag19
+aS'Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization.'
+p1767
+ag742
+asg9
+F0.20000000000000001
+sg10
+F1.0700000000000001
+sg11
+g743
+sg13
+S' m-bis(trifluoromethyl)benzene'
+p1768
+ssS'mobley_7200804'
+p1769
+(dp1770
+g4
+S'c1ccc(c(c1)O)F'
+p1771
+sg6
+(lp1772
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.29
+sg11
+g20
+sg13
+S' 2-fluorophenol'
+p1773
+ssS'mobley_7814642'
+p1774
+(dp1775
+g4
+S'c1cc(c(cc1Cl)Cl)Cl'
+p1776
+sg6
+(lp1777
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.1200000000000001
+sg11
+g20
+sg13
+S' 1,2,4-trichlorobenzene'
+p1778
+ssS'mobley_5094777'
+p1779
+(dp1780
+g4
+S'c1ccc2c(c1)CCC2'
+p1781
+sg6
+(lp1782
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.46
+sg11
+g20
+sg13
+S' indane'
+p1783
+ssS'mobley_4561957'
+p1784
+(dp1785
+g4
+S'CC(C)C(C)C'
+p1786
+sg6
+(lp1787
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.3399999999999999
+sg11
+g20
+sg13
+S' 2,3-dimethylbutane'
+p1788
+ssS'mobley_5852491'
+p1789
+(dp1790
+g4
+S'CC1CCCC1'
+p1791
+sg6
+(lp1792
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.5900000000000001
+sg11
+g20
+sg13
+S' methylcyclopentane'
+p1793
+ssS'mobley_1987439'
+p1794
+(dp1795
+g4
+S'Cc1cc(cc(c1)C)C'
+p1796
+sg6
+(lp1797
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.90000000000000002
+sg11
+g20
+sg13
+S' mesitylene'
+p1798
+ssS'mobley_8492526'
+p1799
+(dp1800
+g4
+S'CCCCC=O'
+p1801
+sg6
+(lp1802
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.0299999999999998
+sg11
+g20
+sg13
+S' pentanal'
+p1803
+ssS'mobley_4494568'
+p1804
+(dp1805
+g4
+S'Cc1ccc(cc1)Br'
+p1806
+sg6
+(lp1807
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.3899999999999999
+sg11
+g20
+sg13
+S' 1-bromo-4-methyl-benzene'
+p1808
+ssS'mobley_7869158'
+p1809
+(dp1810
+g4
+S'CC[C@H](C)O[N+](=O)[O-]'
+p1811
+sg6
+(lp1812
+g19
+aS'Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization.'
+p1813
+asg9
+F0.10000000000000001
+sg10
+F-1.8200000000000001
+sg11
+g107
+sg13
+S' [(2S)-butan-2-yl] nitrate'
+p1814
+ssS'mobley_7893124'
+p1815
+(dp1816
+g4
+S'CC(C)(C)c1ccccc1'
+p1817
+sg6
+(lp1818
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.44
+sg11
+g20
+sg13
+S' tert-butylbenzene'
+p1819
+ssS'mobley_5880265'
+p1820
+(dp1821
+g4
+S'CCCCOCCO'
+p1822
+sg6
+(lp1823
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.25
+sg11
+g20
+sg13
+S' 2-butoxyethanol'
+p1824
+ssS'mobley_8691603'
+p1825
+(dp1826
+g4
+S'Cc1cccc(c1)O'
+p1827
+sg6
+(lp1828
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.4900000000000002
+sg11
+g20
+sg13
+S' m-cresol'
+p1829
+ssS'mobley_2693089'
+p1830
+(dp1831
+g4
+S'CC(C)Cc1cnccn1'
+p1832
+sg6
+(lp1833
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.04
+sg11
+g20
+sg13
+S' 2-isobutylpyrazine'
+p1834
+ssS'mobley_8525830'
+p1835
+(dp1836
+g4
+S'CCCCCI'
+p1837
+sg6
+(lp1838
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.14000000000000001
+sg11
+g20
+sg13
+S' 1-iodopentane'
+p1839
+ssS'mobley_6232400'
+p1840
+(dp1841
+g4
+S'c1cc(cnc1)C=O'
+p1842
+sg6
+(lp1843
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.0999999999999996
+sg11
+g20
+sg13
+S' pyridine-3-carbaldehyde'
+p1844
+ssS'mobley_4506634'
+p1845
+(dp1846
+g4
+S'[C@@H](C(F)(F)F)(Cl)Br'
+p1847
+sg6
+(lp1848
+S'Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1849
+asg9
+F0.59999999999999998
+sg10
+F-0.11
+sg11
+g20
+sg13
+S' 2-bromo-2-chloro-1,1,1-trifluoro-ethane'
+p1850
+ssS'mobley_6430250'
+p1851
+(dp1852
+g4
+S'CCCc1ccccc1'
+p1853
+sg6
+(lp1854
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.53000000000000003
+sg11
+g20
+sg13
+S' propylbenzene'
+p1855
+ssS'mobley_8685905'
+p1856
+(dp1857
+g4
+S'[C@@H](C(F)(F)F)(F)Br'
+p1858
+sg6
+(lp1859
+S'Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1860
+asg9
+F0.59999999999999998
+sg10
+F0.5
+sg11
+g20
+sg13
+S' teflurane'
+p1861
+ssS'mobley_2451097'
+p1862
+(dp1863
+g4
+S'c1ccc(cc1)C#N'
+p1864
+sg6
+(lp1865
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.0999999999999996
+sg11
+S'10.1039/P29940001777'
+p1866
+sg13
+S' benzonitrile'
+p1867
+ssS'mobley_7943327'
+p1868
+(dp1869
+g4
+S'CCC(=O)OCC'
+p1870
+sg6
+(lp1871
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.6800000000000002
+sg11
+g20
+sg13
+S' ethyl propanoate'
+p1872
+ssS'mobley_337666'
+p1873
+(dp1874
+g4
+S'c1c(c(=O)[nH]c(=O)[nH]1)F'
+p1875
+sg6
+(lp1876
+g19
+aS'Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization.'
+p1877
+asg9
+F0.88
+sg10
+F-16.920000000000002
+sg11
+g247
+sg13
+S' 5-fluorouracil'
+p1878
+ssS'mobley_1893937'
+p1879
+(dp1880
+g4
+S'CCCCCCCl'
+p1881
+sg6
+(lp1882
+g19
+asg9
+F0.59999999999999998
+sg10
+F0
+sg11
+g20
+sg13
+S' 1-chlorohexane'
+p1883
+ssS'mobley_1827204'
+p1884
+(dp1885
+g4
+S'CCCCCC=O'
+p1886
+sg6
+(lp1887
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.8100000000000001
+sg11
+g20
+sg13
+S' hexanal'
+p1888
+ssS'mobley_2913224'
+p1889
+(dp1890
+g4
+S'CC(=O)Oc1ccccc1C(=O)O'
+p1891
+sg6
+(lp1892
+g19
+asg9
+F0.17999999999999999
+sg10
+F-9.9399999999999995
+sg11
+g247
+sg13
+S' acetylsalicylic acid'
+p1893
+ssS'mobley_5561855'
+p1894
+(dp1895
+g4
+S'c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl'
+p1896
+sg6
+(lp1897
+g19
+asg9
+F0.10000000000000001
+sg10
+F-1.96
+sg11
+g123
+sg13
+S" 2,2',4,6,6'-pentachlorobiphenyl"
+p1898
+ssS'mobley_8723116'
+p1899
+(dp1900
+g4
+S'c1cc(ccc1N)Cl'
+p1901
+sg6
+(lp1902
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.9000000000000004
+sg11
+g20
+sg13
+S' 4-chloroaniline'
+p1903
+ssS'mobley_2517158'
+p1904
+(dp1905
+g4
+S'CCCCCCCBr'
+p1906
+sg6
+(lp1907
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.34000000000000002
+sg11
+g20
+sg13
+S' 1-bromoheptane'
+p1908
+ssS'mobley_6250025'
+p1909
+(dp1910
+g4
+S'CCCCCCI'
+p1911
+sg6
+(lp1912
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.080000000000000002
+sg11
+g20
+sg13
+S' 1-iodohexane'
+p1913
+ssS'mobley_4687447'
+p1914
+(dp1915
+g4
+S'CCCOCCO'
+p1916
+sg6
+(lp1917
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.4000000000000004
+sg11
+g20
+sg13
+S' 2-propoxyethanol'
+p1918
+ssS'mobley_3325209'
+p1919
+(dp1920
+g4
+S'COC(c1ccccc1)(OC)OC'
+p1921
+sg6
+(lp1922
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.04
+sg11
+g26
+sg13
+S' trimethoxymethylbenzene'
+p1923
+ssS'mobley_1875719'
+p1924
+(dp1925
+g4
+S'CCC(=O)CC'
+p1926
+sg6
+(lp1927
+g8
+asg9
+F0.20000000000000001
+sg10
+F-3.4100000000000001
+sg11
+g12
+sg13
+S' pentan-3-one'
+p1928
+ssS'mobley_9112978'
+p1929
+(dp1930
+g4
+S'CC/C=C\\C'
+p1931
+sg6
+(lp1932
+S'Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p1933
+asg9
+F0.59999999999999998
+sg10
+F1.3100000000000001
+sg11
+g20
+sg13
+S' pent-2-ene'
+p1934
+ssS'mobley_5692472'
+p1935
+(dp1936
+g4
+S'CNC'
+p1937
+sg6
+(lp1938
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.29
+sg11
+g20
+sg13
+S' N-methylmethanamine'
+p1939
+ssS'mobley_2972345'
+p1940
+(dp1941
+g4
+S'c1ccc2c(c1)Cc3ccccc3C2'
+p1942
+sg6
+(lp1943
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp1944
+sg10
+g155
+(g157
+S'=\n\xd7\xa3p=\x0e\xc0'
+tRp1945
+sg11
+g160
+sg13
+S' 9,10-dihydroanthracene'
+p1946
+ssS'mobley_3976574'
+p1947
+(dp1948
+g4
+S'c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2'
+p1949
+sg6
+(lp1950
+g19
+asg9
+F1
+sg10
+F-4.1500000000000004
+sg11
+g123
+sg13
+S' 1,2,3,4,7-pentachlorodibenzo-p-dioxin'
+p1951
+ssS'mobley_8966374'
+p1952
+(dp1953
+g4
+S'Cc1cnccn1'
+p1954
+sg6
+(lp1955
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.5099999999999998
+sg11
+g20
+sg13
+S' 2-methylpyrazine'
+p1956
+ssS'mobley_2328633'
+p1957
+(dp1958
+g4
+S'CCCCCC1CCCC1'
+p1959
+sg6
+(lp1960
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.5499999999999998
+sg11
+g20
+sg13
+S' pentylcyclopentane'
+p1961
+ssS'mobley_7298388'
+p1962
+(dp1963
+g4
+S'Cc1cccc(c1)[N+](=O)[O-]'
+p1964
+sg6
+(lp1965
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.4500000000000002
+sg11
+g20
+sg13
+S' 1-methyl-3-nitro-benzene'
+p1966
+ssS'mobley_3269819'
+p1967
+(dp1968
+g4
+S'c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl'
+p1969
+sg6
+(lp1970
+g19
+asg9
+F0.10000000000000001
+sg10
+F-3.1699999999999999
+sg11
+g123
+sg13
+S" 2,3,4,5,3',4',5'-heptachlorobiphenyl"
+p1971
+ssS'mobley_3802803'
+p1972
+(dp1973
+g4
+S'CCCCCCON([O-])[O-]'
+p1974
+sg6
+(lp1975
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp1976
+sg10
+g155
+(g157
+S'\x8f\xc2\xf5(\\\x8f\xfa\xbf'
+tRp1977
+sg11
+g160
+sg13
+S' hexyl nitrate'
+p1978
+ssS'mobley_7497999'
+p1979
+(dp1980
+g4
+S'CC(=O)c1ccccc1'
+p1981
+sg6
+(lp1982
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5800000000000001
+sg11
+g20
+sg13
+S' 1-phenylethanone'
+p1983
+ssS'mobley_8208692'
+p1984
+(dp1985
+g4
+S'c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl'
+p1986
+sg6
+(lp1987
+g19
+asg9
+F0.25
+sg10
+F-4.6100000000000003
+sg11
+g123
+sg13
+S" 2,2',3,3',4,4',5,6'-octachloro-biphenyl"
+p1988
+ssS'mobley_1199854'
+p1989
+(dp1990
+g4
+S'CCCI'
+p1991
+sg6
+(lp1992
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.53000000000000003
+sg11
+g20
+sg13
+S' 1-iodopropane'
+p1993
+ssS'mobley_3867265'
+p1994
+(dp1995
+g4
+S'CC(=O)C'
+p1996
+sg6
+(lp1997
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.7999999999999998
+sg11
+g20
+sg13
+S' acetone'
+p1998
+ssS'mobley_5072416'
+p1999
+(dp2000
+g4
+S'COc1ccccc1N'
+p2001
+sg6
+(lp2002
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.1200000000000001
+sg11
+g20
+sg13
+S' 2-methoxyaniline'
+p2003
+ssS'mobley_2489709'
+p2004
+(dp2005
+g4
+S'c1ccc(c(c1)Cl)Cl'
+p2006
+sg6
+(lp2007
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.3600000000000001
+sg11
+g20
+sg13
+S' 1,2-dichlorobenzene'
+p2008
+ssS'mobley_2481002'
+p2009
+(dp2010
+g4
+S'C([N+](=O)[O-])(Cl)(Cl)Cl'
+p2011
+sg6
+(lp2012
+g19
+aS'Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization.'
+p2013
+asg9
+F0.10000000000000001
+sg10
+F-1.45
+sg11
+g107
+sg13
+S' trichloro(nitro)methane'
+p2014
+ssS'mobley_1034539'
+p2015
+(dp2016
+g4
+S'c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl'
+p2017
+sg6
+(lp2018
+g19
+asg9
+F0.10000000000000001
+sg10
+F-3.04
+sg11
+g123
+sg13
+S" 2,3,3',4,4',5-hexachlorobiphenyl"
+p2019
+ssS'mobley_9460824'
+p2020
+(dp2021
+g4
+S'CCOP(=S)(OCC)SCSCC'
+p2022
+sg6
+(lp2023
+g19
+aS'Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization.'
+p2024
+asg9
+F0.10000000000000001
+sg10
+F-4.3700000000000001
+sg11
+g107
+sg13
+S' phorate'
+p2025
+ssS'mobley_8882696'
+p2026
+(dp2027
+g4
+S'C1CCOC1'
+p2028
+sg6
+(lp2029
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.4700000000000002
+sg11
+g20
+sg13
+S' tetrahydrofuran'
+p2030
+ssS'mobley_7708038'
+p2031
+(dp2032
+g4
+S'CCCBr'
+p2033
+sg6
+(lp2034
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.56000000000000005
+sg11
+g20
+sg13
+S' 1-bromopropane'
+p2035
+ssS'mobley_8916409'
+p2036
+(dp2037
+g4
+S'CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC'
+p2038
+sg6
+(lp2039
+g19
+aS'Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization.'
+p2040
+asg9
+F0.20999999999999999
+sg10
+F-8.1500000000000004
+sg11
+g107
+sg13
+S' butanedioic acid'
+p2041
+ssS'mobley_1770205'
+p2042
+(dp2043
+g4
+S'COP(=S)(OC)SCn1c(=O)c2ccccc2nn1'
+p2044
+sg6
+(lp2045
+g19
+aS'Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization.'
+p2046
+asg9
+F1.3700000000000001
+sg10
+F-10.029999999999999
+sg11
+g107
+sg13
+S' azinphos-methyl'
+p2047
+ssS'mobley_3982371'
+p2048
+(dp2049
+g4
+S'CC(=O)OC'
+p2050
+sg6
+(lp2051
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.1299999999999999
+sg11
+g20
+sg13
+S' methyl acetate'
+p2052
+ssS'mobley_2659552'
+p2053
+(dp2054
+g4
+S'Cc1ccc(cc1)C(=O)N(C)C'
+p2055
+sg6
+(lp2056
+g741
+ag19
+ag742
+asg9
+F0.20000000000000001
+sg10
+F-9.7599999999999998
+sg11
+g743
+sg13
+S' N,N-4-trimethylbenzamide'
+p2057
+ssS'mobley_2422586'
+p2058
+(dp2059
+g4
+S'CCCOC'
+p2060
+sg6
+(lp2061
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.6599999999999999
+sg11
+g20
+sg13
+S' 1-methoxypropane'
+p2062
+ssS'mobley_2725215'
+p2063
+(dp2064
+g4
+S'CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]'
+p2065
+sg6
+(lp2066
+g19
+asg9
+F1.9299999999999999
+sg10
+F-7.9800000000000004
+sg11
+g107
+sg13
+S' nitralin'
+p2067
+ssS'mobley_9571888'
+p2068
+(dp2069
+g4
+S'C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl'
+p2070
+sg6
+(lp2071
+g19
+asg9
+F0.26000000000000001
+sg10
+F-4.2300000000000004
+sg11
+g107
+sg13
+S' endosulfan alpha'
+p2072
+ssS'mobley_3777264'
+p2073
+(dp2074
+g4
+S'c1cc(cc(c1)[N+](=O)[O-])N'
+p2075
+sg6
+(lp2076
+g19
+asg9
+F0.59999999999999998
+sg10
+F-8.8399999999999999
+sg11
+g20
+sg13
+S' 3-nitroaniline'
+p2077
+ssS'mobley_6006813'
+p2078
+(dp2079
+g4
+S'CCCC[N+](=O)[O-]'
+p2080
+sg6
+(lp2081
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.0899999999999999
+sg11
+g20
+sg13
+S' 1-nitrobutane'
+p2082
+ssS'mobley_1636752'
+p2083
+(dp2084
+g4
+S'CO'
+p2085
+sg6
+(lp2086
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.0999999999999996
+sg11
+g20
+sg13
+S' methanol'
+p2087
+ssS'mobley_3525176'
+p2088
+(dp2089
+g4
+S'CCCCCc1ccccc1'
+p2090
+sg6
+(lp2091
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.23000000000000001
+sg11
+g20
+sg13
+S' pentylbenzene'
+p2092
+ssS'mobley_1905088'
+p2093
+(dp2094
+g4
+S'c1ccc(cc1)CBr'
+p2095
+sg6
+(lp2096
+g741
+ag19
+ag742
+asg9
+F0.20000000000000001
+sg10
+F-2.3799999999999999
+sg11
+g743
+sg13
+S' benzyl bromide'
+p2097
+ssS'mobley_637522'
+p2098
+(dp2099
+g4
+S'c1ccc2cc3ccccc3cc2c1'
+p2100
+sg6
+(lp2101
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.9500000000000002
+sg11
+g20
+sg13
+S' anthracene'
+p2102
+ssS'mobley_1615431'
+p2103
+(dp2104
+g4
+S'CC(C)OC(C)C'
+p2105
+sg6
+(lp2106
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.53000000000000003
+sg11
+g20
+sg13
+S' 2-isopropoxypropane'
+p2107
+ssS'mobley_9281946'
+p2108
+(dp2109
+g4
+S'CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]'
+p2110
+sg6
+(lp2111
+g19
+aS'Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization.'
+p2112
+asg9
+F0.10000000000000001
+sg10
+F-6.7400000000000002
+sg11
+g107
+sg13
+S' parathion'
+p2113
+ssS'mobley_1469079'
+p2114
+(dp2115
+g4
+S'c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl'
+p2116
+sg6
+(lp2117
+g19
+asg9
+F1
+sg10
+F-3.5600000000000001
+sg11
+g123
+sg13
+S' 2,3-dichlorodibenzo-p-dioxin'
+p2118
+ssS'mobley_4603202'
+p2119
+(dp2120
+g4
+S'C(CCl)OCCCl'
+p2121
+sg6
+(lp2122
+g741
+ag19
+aS'Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization.'
+p2123
+ag742
+asg9
+F0.20000000000000001
+sg10
+F-4.2300000000000004
+sg11
+g743
+sg13
+S" 2,2'-dichlorodiethyl ether"
+p2124
+ssS'mobley_2341732'
+p2125
+(dp2126
+g4
+S'CCCCC(=O)OC'
+p2127
+sg6
+(lp2128
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.5600000000000001
+sg11
+g20
+sg13
+S' methyl pentanoate'
+p2129
+ssS'mobley_6981465'
+p2130
+(dp2131
+g4
+S'CC(C)OC(=O)C'
+p2132
+sg6
+(lp2133
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.6400000000000001
+sg11
+g20
+sg13
+S' isopropyl acetate'
+p2134
+ssS'mobley_1527293'
+p2135
+(dp2136
+g4
+S'C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O'
+p2137
+sg6
+(lp2138
+S'Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2139
+asg9
+F0.16
+sg10
+F-8.4199999999999999
+sg11
+g247
+sg13
+S' flurbiprofen'
+p2140
+ssS'mobley_3425174'
+p2141
+(dp2142
+g4
+S'C(F)Cl'
+p2143
+sg6
+(lp2144
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.77000000000000002
+sg11
+g20
+sg13
+S' chloro-fluoro-methane'
+p2145
+ssS'mobley_5393242'
+p2146
+(dp2147
+g4
+S'CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C'
+p2148
+sg6
+(lp2149
+g19
+asg9
+F0.13
+sg10
+F-6.4800000000000004
+sg11
+g107
+sg13
+S' diazinon'
+p2150
+ssS'mobley_9624458'
+p2151
+(dp2152
+g4
+S'C(CCl)CCl'
+p2153
+sg6
+(lp2154
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.8899999999999999
+sg11
+g20
+sg13
+S' 1,3-dichloropropane'
+p2155
+ssS'mobley_2316618'
+p2156
+(dp2157
+g4
+S'c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO'
+p2158
+sg6
+(lp2159
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xf1?'
+tRp2160
+sg10
+g155
+(g157
+S'\xecQ\xb8\x1e\x85k,\xc0'
+tRp2161
+sg11
+g160
+sg13
+S' 9,10-anthracenedione'
+p2162
+ssS'mobley_349850'
+p2163
+(dp2164
+g4
+S'Cc1ccc(cc1)C(=O)C'
+p2165
+sg6
+(lp2166
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.7000000000000002
+sg11
+g20
+sg13
+S' 1-(p-tolyl)ethanone'
+p2167
+ssS'mobley_186894'
+p2168
+(dp2169
+g4
+S'CCCS'
+p2170
+sg6
+(lp2171
+g8
+asg9
+F0.20000000000000001
+sg10
+F-1.1000000000000001
+sg11
+g12
+sg13
+S' propanethiol'
+p2172
+ssS'mobley_7463408'
+p2173
+(dp2174
+g4
+S'CCC(=O)Nc1ccc(c(c1)Cl)Cl'
+p2175
+sg6
+(lp2176
+g19
+aS'Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization.'
+p2177
+asg9
+F1.9299999999999999
+sg10
+F-7.7800000000000002
+sg11
+g107
+sg13
+S' propanil'
+p2178
+ssS'mobley_5627459'
+p2179
+(dp2180
+g4
+S'CC(C)C=O'
+p2181
+sg6
+(lp2182
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.8599999999999999
+sg11
+g20
+sg13
+S' 2-methylpropanal'
+p2183
+ssS'mobley_5123639'
+p2184
+(dp2185
+g4
+S'C[C@H](CC(C)C)O'
+p2186
+sg6
+(lp2187
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.73
+sg11
+g20
+sg13
+S' 4-methylpentan-2-ol'
+p2188
+ssS'mobley_2049967'
+p2189
+(dp2190
+g4
+S'CCSC'
+p2191
+sg6
+(lp2192
+g8
+aS'Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization.'
+p2193
+asg9
+F0.20000000000000001
+sg10
+F-1.5
+sg11
+g12
+sg13
+S' methylsulfanylethane'
+p2194
+ssS'mobley_4759887'
+p2195
+(dp2196
+g4
+S'CCCCCCCI'
+p2197
+sg6
+(lp2198
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.27000000000000002
+sg11
+g20
+sg13
+S' 1-iodoheptane'
+p2199
+ssS'mobley_4219614'
+p2200
+(dp2201
+g4
+S'c1cc(c(c(c1Cl)Cl)Cl)Cl'
+p2202
+sg6
+(lp2203
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.3400000000000001
+sg11
+g20
+sg13
+S' 1,2,3,4-tetrachlorobenzene'
+p2204
+ssS'mobley_511661'
+p2205
+(dp2206
+g4
+S'C=CC=C'
+p2207
+sg6
+(lp2208
+g8
+asg9
+F0.20000000000000001
+sg10
+F0.56000000000000005
+sg11
+S'10.1021/jo00891a006'
+p2209
+sg13
+S' butadiene'
+p2210
+ssS'mobley_4463913'
+p2211
+(dp2212
+g4
+S'CC(OC(=O)C)OC(=O)C'
+p2213
+sg6
+(lp2214
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.9699999999999998
+sg11
+g713
+sg13
+S' 1-acetoxyethyl acetate'
+p2215
+ssS'mobley_6632459'
+p2216
+(dp2217
+g4
+S'CCC=O'
+p2218
+sg6
+(lp2219
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.4300000000000002
+sg11
+g20
+sg13
+S' propanal'
+p2220
+ssS'mobley_2183616'
+p2221
+(dp2222
+g4
+S'CC[C@H](C)c1ccccc1'
+p2223
+sg6
+(lp2224
+S'Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2225
+asg9
+F0.59999999999999998
+sg10
+F-0.45000000000000001
+sg11
+g20
+sg13
+S' sec-butylbenzene'
+p2226
+ssS'mobley_6416775'
+p2227
+(dp2228
+g4
+S'CCCC1CCCC1'
+p2229
+sg6
+(lp2230
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.1299999999999999
+sg11
+g20
+sg13
+S' propylcyclopentane'
+p2231
+ssS'mobley_902954'
+p2232
+(dp2233
+g4
+S'CCCCO[N+](=O)[O-]'
+p2234
+sg6
+(lp2235
+g19
+asg9
+F0.10000000000000001
+sg10
+F-2.0899999999999999
+sg11
+g107
+sg13
+S' butyl nitrate'
+p2236
+ssS'mobley_7463799'
+p2237
+(dp2238
+g4
+S'c1ccc(cc1)CCCO'
+p2239
+sg6
+(lp2240
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.9199999999999999
+sg11
+g20
+sg13
+S' 3-phenylpropan-1-ol'
+p2241
+ssS'mobley_3969312'
+p2242
+(dp2243
+g4
+S'c1ccc(cc1)C=O'
+p2244
+sg6
+(lp2245
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.0199999999999996
+sg11
+g20
+sg13
+S' benzaldehyde'
+p2246
+ssS'mobley_6248915'
+p2247
+(dp2248
+g4
+S'CCCCCCCCN'
+p2249
+sg6
+(lp2250
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.6499999999999999
+sg11
+g20
+sg13
+S' octan-1-amine'
+p2251
+ssS'mobley_1881249'
+p2252
+(dp2253
+g4
+S'CCCC(=O)C'
+p2254
+sg6
+(lp2255
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.52
+sg11
+g20
+sg13
+S' pentan-2-one'
+p2256
+ssS'mobley_8449031'
+p2257
+(dp2258
+g4
+S'CCN(CC)CC'
+p2259
+sg6
+(lp2260
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.2200000000000002
+sg11
+g20
+sg13
+S' N,N-diethylethanamine'
+p2261
+ssS'mobley_5467162'
+p2262
+(dp2263
+g4
+S'CC(C)(C)c1ccc(cc1)O'
+p2264
+sg6
+(lp2265
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.9100000000000001
+sg11
+g20
+sg13
+S' 4-tert-butylphenol'
+p2266
+ssS'mobley_6522117'
+p2267
+(dp2268
+g4
+S'CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl'
+p2269
+sg6
+(lp2270
+S'Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2271
+asg9
+F1.3700000000000001
+sg10
+F-7.0700000000000003
+sg11
+g107
+sg13
+S' Chlorfenvinphos'
+p2272
+ssS'mobley_7977115'
+p2273
+(dp2274
+g4
+S'CCC[C@H](CC)O'
+p2275
+sg6
+(lp2276
+S'Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2277
+asg9
+F0.59999999999999998
+sg10
+F-4.0599999999999996
+sg11
+g20
+sg13
+S' hexan-3-ol'
+p2278
+ssS'mobley_8809274'
+p2279
+(dp2280
+g4
+S'c1ccc(cc1)C(F)(F)F'
+p2281
+sg6
+(lp2282
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.25
+sg11
+S'10.1039/P29940001777'
+p2283
+sg13
+S' trifluoromethylbenzene'
+p2284
+ssS'mobley_5063386'
+p2285
+(dp2286
+g4
+S'c1ccc(c(c1)[N+](=O)[O-])O'
+p2287
+sg6
+(lp2288
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5800000000000001
+sg11
+g20
+sg13
+S' 2-nitrophenol'
+p2289
+ssS'mobley_2958326'
+p2290
+(dp2291
+g4
+S'CCCNCCC'
+p2292
+sg6
+(lp2293
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.6499999999999999
+sg11
+g20
+sg13
+S' N-propylpropan-1-amine'
+p2294
+ssS'mobley_8052240'
+p2295
+(dp2296
+g4
+S'c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N'
+p2297
+sg6
+(lp2298
+g19
+asg9
+g155
+(g157
+S'\xaeG\xe1z\x14\xae\xe7?'
+tRp2299
+sg10
+g155
+(g157
+S'\xe1z\x14\xaeG\xe1"\xc0'
+tRp2300
+sg11
+g160
+sg13
+S' 1-aminoanthraquinone'
+p2301
+ssS'mobley_590519'
+p2302
+(dp2303
+g4
+S'CCSSCC'
+p2304
+sg6
+(lp2305
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.6399999999999999
+sg11
+g20
+sg13
+S' ethyldisulfanylethane'
+p2306
+ssS'mobley_6309289'
+p2307
+(dp2308
+g4
+S'C1CCNCC1'
+p2309
+sg6
+(lp2310
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.1100000000000003
+sg11
+g20
+sg13
+S' piperidine'
+p2311
+ssS'mobley_4059279'
+p2312
+(dp2313
+g4
+S'CN1CCN(CC1)C'
+p2314
+sg6
+(lp2315
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.5800000000000001
+sg11
+g713
+sg13
+S' 1,4-dimethylpiperazine'
+p2316
+ssS'mobley_9733743'
+p2317
+(dp2318
+g4
+S'CCCCN'
+p2319
+sg6
+(lp2320
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.2400000000000002
+sg11
+g20
+sg13
+S' butan-1-amine'
+p2321
+ssS'mobley_252413'
+p2322
+(dp2323
+g4
+S'CCCC(C)(C)C'
+p2324
+sg6
+(lp2325
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.8799999999999999
+sg11
+g20
+sg13
+S' 2,2-dimethylpentane'
+p2326
+ssS'mobley_1144156'
+p2327
+(dp2328
+g4
+S'CCOCC'
+p2329
+sg6
+(lp2330
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.5900000000000001
+sg11
+g20
+sg13
+S' ethoxyethane'
+p2331
+ssS'mobley_2972906'
+p2332
+(dp2333
+g4
+S'c1ccsc1'
+p2334
+sg6
+(lp2335
+g8
+asg9
+F0.20000000000000001
+sg10
+F-1.3999999999999999
+sg11
+g12
+sg13
+S' thiophene'
+p2336
+ssS'mobley_3266352'
+p2337
+(dp2338
+g4
+S'CN(CC(F)(F)F)c1ccccc1'
+p2339
+sg6
+(lp2340
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.9199999999999999
+sg11
+S'10.1139/v93-262'
+p2341
+sg13
+S' N-methyl-N-(2,2,2-trifluoroethyl)aniline'
+p2342
+ssS'mobley_1231151'
+p2343
+(dp2344
+g4
+S'CC(C)Cl'
+p2345
+sg6
+(lp2346
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.25
+sg11
+g20
+sg13
+S' 2-chloropropane'
+p2347
+ssS'mobley_4035953'
+p2348
+(dp2349
+g4
+S'Cc1ccccc1O'
+p2350
+sg6
+(lp2351
+g8
+asg9
+F0.20000000000000001
+sg10
+F-5.9000000000000004
+sg11
+g12
+sg13
+S' o-cresol'
+p2352
+ssS'mobley_299266'
+p2353
+(dp2354
+g4
+S'CC(=C)C'
+p2355
+sg6
+(lp2356
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.1599999999999999
+sg11
+g20
+sg13
+S' 2-methylprop-1-ene'
+p2357
+ssS'mobley_7774695'
+p2358
+(dp2359
+g4
+S'CNc1ccccc1'
+p2360
+sg6
+(lp2361
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.6900000000000004
+sg11
+g20
+sg13
+S' N-methylaniline'
+p2362
+ssS'mobley_7066554'
+p2363
+(dp2364
+g4
+S'c1cc(ccc1O)Cl'
+p2365
+sg6
+(lp2366
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.0300000000000002
+sg11
+g20
+sg13
+S' 4-chlorophenol'
+p2367
+ssS'mobley_1967551'
+p2368
+(dp2369
+g4
+S'CC=O'
+p2370
+sg6
+(lp2371
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.5
+sg11
+g20
+sg13
+S' acetaldehyde'
+p2372
+ssS'mobley_7326982'
+p2373
+(dp2374
+g4
+S'CC(C)O'
+p2375
+sg6
+(lp2376
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.7400000000000002
+sg11
+g20
+sg13
+S' propan-2-ol'
+p2377
+ssS'mobley_7009711'
+p2378
+(dp2379
+g4
+S'Cc1cc(cc(c1)O)C'
+p2380
+sg6
+(lp2381
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.2699999999999996
+sg11
+g20
+sg13
+S' 3,5-dimethylphenol'
+p2382
+ssS'mobley_9705941'
+p2383
+(dp2384
+g4
+S'Cc1cccs1'
+p2385
+sg6
+(lp2386
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.3799999999999999
+sg11
+g20
+sg13
+S' 2-methylthiophene'
+p2387
+ssS'mobley_4149784'
+p2388
+(dp2389
+g4
+S'c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl'
+p2390
+sg6
+(lp2391
+g19
+asg9
+F0.12
+sg10
+F-3.6699999999999999
+sg11
+g123
+sg13
+S' 2,7-dichlorodibenzo-p-dioxin'
+p2392
+ssS'mobley_2213823'
+p2393
+(dp2394
+g4
+S'CCC(C)CC'
+p2395
+sg6
+(lp2396
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.5099999999999998
+sg11
+g20
+sg13
+S' 3-methylpentane'
+p2397
+ssS'mobley_7754849'
+p2398
+(dp2399
+g4
+S'CCOP(=S)(OCC)SCSP(=S)(OCC)OCC'
+p2400
+sg6
+(lp2401
+g19
+asg9
+F1.3700000000000001
+sg10
+F-6.0999999999999996
+sg11
+g107
+sg13
+S' ethion'
+p2402
+ssS'mobley_8885088'
+p2403
+(dp2404
+g4
+S'C1CC=CC1'
+p2405
+sg6
+(lp2406
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.56000000000000005
+sg11
+g20
+sg13
+S' cyclopentene'
+p2407
+ssS'mobley_3359593'
+p2408
+(dp2409
+g4
+S'CCCc1ccc(c(c1)OC)O'
+p2410
+sg6
+(lp2411
+g19
+asg9
+F0.17999999999999999
+sg10
+F-5.2599999999999998
+sg11
+g160
+sg13
+S' 4-propylguaiacol'
+p2412
+ssS'mobley_7417968'
+p2413
+(dp2414
+g4
+S'CCOCCOC(=O)C'
+p2415
+sg6
+(lp2416
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp2417
+sg10
+g155
+(g157
+S'=\n\xd7\xa3p=\x15\xc0'
+tRp2418
+sg11
+g160
+sg13
+S' 2-ethoxyethyl acetate'
+p2419
+ssS'mobley_9653690'
+p2420
+(dp2421
+g4
+S'CC1=CC[C@H](C[C@@H]1O)C(=C)C'
+p2422
+sg6
+(lp2423
+g19
+asg9
+F0.42999999999999999
+sg10
+F-4.4400000000000004
+sg11
+g160
+sg13
+S' trans-carveol'
+p2424
+ssS'mobley_4699732'
+p2425
+(dp2426
+g4
+S'C[C@@H](CCl)Cl'
+p2427
+sg6
+(lp2428
+S'Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2429
+asg9
+F0.59999999999999998
+sg10
+F-1.27
+sg11
+g20
+sg13
+S' 1,2-dichloropropane'
+p2430
+ssS'mobley_4305650'
+p2431
+(dp2432
+g4
+S'CCC#N'
+p2433
+sg6
+(lp2434
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.8399999999999999
+sg11
+g20
+sg13
+S' propanenitrile'
+p2435
+ssS'mobley_628951'
+p2436
+(dp2437
+g4
+S'c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl'
+p2438
+sg6
+(lp2439
+g19
+asg9
+F0.12
+sg10
+F-2.2799999999999998
+sg11
+g123
+sg13
+S" 2,2',6,6'-tetrachlorobiphenyl"
+p2440
+ssS'mobley_4883284'
+p2441
+(dp2442
+g4
+S'c1ccc(cc1)N'
+p2443
+sg6
+(lp2444
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.4900000000000002
+sg11
+g20
+sg13
+S' aniline'
+p2445
+ssS'mobley_3210206'
+p2446
+(dp2447
+g4
+S'C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]'
+p2448
+sg6
+(lp2449
+g19
+asg9
+F0.10000000000000001
+sg10
+F-4.9500000000000002
+sg11
+g107
+sg13
+S' 1,2-dinitroxypropane'
+p2450
+ssS'mobley_2802855'
+p2451
+(dp2452
+g4
+S'CCCCBr'
+p2453
+sg6
+(lp2454
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.40000000000000002
+sg11
+g20
+sg13
+S' 1-bromobutane'
+p2455
+ssS'mobley_1803862'
+p2456
+(dp2457
+g4
+S'CCC(C)C'
+p2458
+sg6
+(lp2459
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.3799999999999999
+sg11
+g20
+sg13
+S' isopentane'
+p2460
+ssS'mobley_1858644'
+p2461
+(dp2462
+g4
+S'c1ccc(cc1)CCO'
+p2463
+sg6
+(lp2464
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.79
+sg11
+g20
+sg13
+S' 2-phenylethanol'
+p2465
+ssS'mobley_8467917'
+p2466
+(dp2467
+g4
+S'CCCC/C=C/C'
+p2468
+sg6
+(lp2469
+S'Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2470
+asg9
+F0.59999999999999998
+sg10
+F1.6799999999999999
+sg11
+g20
+sg13
+S' hept-2-ene'
+p2471
+ssS'mobley_7017274'
+p2472
+(dp2473
+g4
+S'c1ccc2c(c1)ccc3c2cccc3'
+p2474
+sg6
+(lp2475
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.8799999999999999
+sg11
+g20
+sg13
+S' phenanthrene'
+p2476
+ssS'mobley_8746821'
+p2477
+(dp2478
+g4
+S'Cc1cccnc1C'
+p2479
+sg6
+(lp2480
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.8200000000000003
+sg11
+g20
+sg13
+S' 2,3-dimethylpyridine'
+p2481
+ssS'mobley_4177472'
+p2482
+(dp2483
+g4
+S'CC(C)C(C)C(C)C'
+p2484
+sg6
+(lp2485
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.5600000000000001
+sg11
+g20
+sg13
+S' 2,3,4-trimethylpentane'
+p2486
+ssS'mobley_8522124'
+p2487
+(dp2488
+g4
+S'CCCCCCC#C'
+p2489
+sg6
+(lp2490
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.70999999999999996
+sg11
+g20
+sg13
+S' oct-1-yne'
+p2491
+ssS'mobley_1723043'
+p2492
+(dp2493
+g4
+S'C1(C(C(C1(F)F)(F)F)(F)F)(F)F'
+p2494
+sg6
+(lp2495
+g19
+asg9
+F0.029999999999999999
+sg10
+F3.4300000000000002
+sg11
+g247
+sg13
+S' octafluorocyclobutane'
+p2496
+ssS'mobley_2245668'
+p2497
+(dp2498
+g4
+S'CC(C)CO'
+p2499
+sg6
+(lp2500
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5
+sg11
+g20
+sg13
+S' 2-methylpropan-1-ol'
+p2501
+ssS'mobley_1592519'
+p2502
+(dp2503
+g4
+S'CCCCCC(=O)OCC'
+p2504
+sg6
+(lp2505
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.23
+sg11
+g20
+sg13
+S' ethyl hexanoate'
+p2506
+ssS'mobley_129464'
+p2507
+(dp2508
+g4
+S'CCCCOCCCC'
+p2509
+sg6
+(lp2510
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.82999999999999996
+sg11
+g20
+sg13
+S' 1-butoxybutane'
+p2511
+ssS'mobley_9434451'
+p2512
+(dp2513
+g4
+S'CC(C)Br'
+p2514
+sg6
+(lp2515
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.47999999999999998
+sg11
+g20
+sg13
+S' 2-bromopropane'
+p2516
+ssS'mobley_7261305'
+p2517
+(dp2518
+g4
+S'NN'
+p2519
+sg6
+(lp2520
+g19
+asg9
+F0.59999999999999998
+sg10
+F-9.3000000000000007
+sg11
+g20
+sg13
+S' hydrazine'
+p2521
+ssS'mobley_8191186'
+p2522
+(dp2523
+g4
+S'C(C(F)(F)F)Cl'
+p2524
+sg6
+(lp2525
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.059999999999999998
+sg11
+g20
+sg13
+S' 2-chloro-1,1,1-trifluoro-ethane'
+p2526
+ssS'mobley_3040612'
+p2527
+(dp2528
+g4
+S'CCc1ccccc1C'
+p2529
+sg6
+(lp2530
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp2531
+sg10
+g155
+(g157
+S'333333\xeb\xbf'
+tRp2532
+sg11
+g160
+sg13
+S' 1-ethyl-2-methylbenzene'
+p2533
+ssS'mobley_667278'
+p2534
+(dp2535
+g4
+S'c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl'
+p2536
+sg6
+(lp2537
+g19
+asg9
+F0.10000000000000001
+sg10
+F-4.4000000000000004
+sg11
+g123
+sg13
+S" 2,2',3,3',4,4',5-heptachlorobiphenyl"
+p2538
+ssS'mobley_6911232'
+p2539
+(dp2540
+g4
+S'CCOC'
+p2541
+sg6
+(lp2542
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.1000000000000001
+sg11
+g20
+sg13
+S' methoxyethane'
+p2543
+ssS'mobley_8057732'
+p2544
+(dp2545
+g4
+S'c1cc(cc(c1)Cl)O'
+p2546
+sg6
+(lp2547
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.6200000000000001
+sg11
+g20
+sg13
+S' 3-chlorophenol'
+p2548
+ssS'mobley_5310099'
+p2549
+(dp2550
+g4
+S'CCCCC=C'
+p2551
+sg6
+(lp2552
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.5800000000000001
+sg11
+g20
+sg13
+S' hex-1-ene'
+p2553
+ssS'mobley_6198745'
+p2554
+(dp2555
+g4
+S'CC(=O)OCC(COC(=O)C)OC(=O)C'
+p2556
+sg6
+(lp2557
+g741
+ag19
+aS'Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.'
+p2558
+ag742
+asg9
+F0.20000000000000001
+sg10
+F-8.8399999999999999
+sg11
+g743
+sg13
+S' 2,3-diacetoxypropyl acetate'
+p2559
+ssS'mobley_3201701'
+p2560
+(dp2561
+g4
+S'Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C'
+p2562
+sg6
+(lp2563
+g19
+aS'Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization.'
+p2564
+asg9
+F1.9299999999999999
+sg10
+F-9.4100000000000001
+sg11
+g107
+sg13
+S' pirimor'
+p2565
+ssS'mobley_4690963'
+p2566
+(dp2567
+g4
+S'CCOCCOCC'
+p2568
+sg6
+(lp2569
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.54
+sg11
+g20
+sg13
+S' 1,2-diethoxyethane'
+p2570
+ssS'mobley_1899443'
+p2571
+(dp2572
+g4
+S'CCCC(=C)C'
+p2573
+sg6
+(lp2574
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.47
+sg11
+g20
+sg13
+S' 2-methylpent-1-ene'
+p2575
+ssS'mobley_3187514'
+p2576
+(dp2577
+g4
+S'Cc1ccccc1N'
+p2578
+sg6
+(lp2579
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.5300000000000002
+sg11
+g20
+sg13
+S' 2-methylaniline'
+p2580
+ssS'mobley_4964807'
+p2581
+(dp2582
+g4
+S'CC(=O)CO[N+](=O)[O-]'
+p2583
+sg6
+(lp2584
+g19
+asg9
+F0.10000000000000001
+sg10
+F-5.9900000000000002
+sg11
+g107
+sg13
+S' nitroxyacetone'
+p2585
+ssS'mobley_4338603'
+p2586
+(dp2587
+g4
+S'c1c(=O)[nH]c(=O)[nH]c1Cl'
+p2588
+sg6
+(lp2589
+g19
+asg9
+F1.22
+sg10
+F-15.83
+sg11
+g247
+sg13
+S' 6-chlorouracil'
+p2590
+ssS'mobley_210639'
+p2591
+(dp2592
+g4
+S'CC(C)I'
+p2593
+sg6
+(lp2594
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.46000000000000002
+sg11
+g20
+sg13
+S' 2-iodopropane'
+p2595
+ssS'mobley_1075836'
+p2596
+(dp2597
+g4
+S'CCC(=O)OC'
+p2598
+sg6
+(lp2599
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.9300000000000002
+sg11
+g20
+sg13
+S' methyl propanoate'
+p2600
+ssS'mobley_6091882'
+p2601
+(dp2602
+g4
+S'C=C'
+p2603
+sg6
+(lp2604
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.28
+sg11
+g20
+sg13
+S' ethylene'
+p2605
+ssS'mobley_8514745'
+p2606
+(dp2607
+g4
+S'CCCCCOC(=O)C'
+p2608
+sg6
+(lp2609
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.5099999999999998
+sg11
+g20
+sg13
+S' pentyl acetate'
+p2610
+ssS'mobley_8668219'
+p2611
+(dp2612
+g4
+S'CC[C@@H](C)C(C)C'
+p2613
+sg6
+(lp2614
+S'Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2615
+asg9
+F0.59999999999999998
+sg10
+F2.52
+sg11
+g20
+sg13
+S' 2,3-dimethylpentane'
+p2616
+ssS'mobley_9729792'
+p2617
+(dp2618
+g4
+S'C1C=CC=CC=C1'
+p2619
+sg6
+(lp2620
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.98999999999999999
+sg11
+g20
+sg13
+S' cyclohepta-1,3,5-triene'
+p2621
+ssS'mobley_2784376'
+p2622
+(dp2623
+g4
+S'C1CC1'
+p2624
+sg6
+(lp2625
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.75
+sg11
+g20
+sg13
+S' cyclopropane'
+p2626
+ssS'mobley_8739734'
+p2627
+(dp2628
+g4
+S'CC(C)C(=O)C'
+p2629
+sg6
+(lp2630
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.2400000000000002
+sg11
+g20
+sg13
+S' 3-methylbutan-2-one'
+p2631
+ssS'mobley_6338073'
+p2632
+(dp2633
+g4
+S'CCNc1nc(nc(n1)SC)NC(C)(C)C'
+p2634
+sg6
+(lp2635
+g19
+aS'Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization.'
+p2636
+asg9
+F0.41999999999999998
+sg10
+F-6.6799999999999997
+sg11
+g107
+sg13
+S' terbutryn'
+p2637
+ssS'mobley_4884177'
+p2638
+(dp2639
+g4
+S'CCc1cccnc1'
+p2640
+sg6
+(lp2641
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5899999999999999
+sg11
+g20
+sg13
+S' 3-ethylpyridine'
+p2642
+ssS'mobley_6081058'
+p2643
+(dp2644
+g4
+S'CCCCC/C=C/C=O'
+p2645
+sg6
+(lp2646
+S'Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2647
+asg9
+F0.59999999999999998
+sg10
+F-3.4300000000000002
+sg11
+g20
+sg13
+S' oct-2-enal'
+p2648
+ssS'mobley_9257453'
+p2649
+(dp2650
+g4
+S'c1cc(c(cc1O)Cl)Cl'
+p2651
+sg6
+(lp2652
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp2653
+sg10
+g155
+(g157
+S')\\\x8f\xc2\xf5(\x1d\xc0'
+tRp2654
+sg11
+g160
+sg13
+S' 3,4-dichlorophenol'
+p2655
+ssS'mobley_36119'
+p2656
+(dp2657
+g4
+S'CCCCCCCCO'
+p2658
+sg6
+(lp2659
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.0899999999999999
+sg11
+g20
+sg13
+S' octan-1-ol'
+p2660
+ssS'mobley_5079234'
+p2661
+(dp2662
+g4
+S'CCCCCCCO'
+p2663
+sg6
+(lp2664
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.21
+sg11
+g20
+sg13
+S' heptan-1-ol'
+p2665
+ssS'mobley_2487143'
+p2666
+(dp2667
+g4
+S'CCCCC(=O)C'
+p2668
+sg6
+(lp2669
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.2799999999999998
+sg11
+g20
+sg13
+S' hexan-2-one'
+p2670
+ssS'mobley_430089'
+p2671
+(dp2672
+g4
+S'CCCC#C'
+p2673
+sg6
+(lp2674
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.01
+sg11
+g20
+sg13
+S' pent-1-yne'
+p2675
+ssS'mobley_7829570'
+p2676
+(dp2677
+g4
+S'CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]'
+p2678
+sg6
+(lp2679
+g19
+aS'Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization.'
+p2680
+asg9
+F1.9299999999999999
+sg10
+F-3.5099999999999998
+sg11
+g107
+sg13
+S' benefin'
+p2681
+ssS'mobley_5890803'
+p2682
+(dp2683
+g4
+S'CCCOC(=O)CC'
+p2684
+sg6
+(lp2685
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4399999999999999
+sg11
+g20
+sg13
+S' propyl propanoate'
+p2686
+ssS'mobley_3269565'
+p2687
+(dp2688
+g4
+S'CC(C)OC'
+p2689
+sg6
+(lp2690
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.0099999999999998
+sg11
+g20
+sg13
+S' 2-methoxypropane'
+p2691
+ssS'mobley_1722522'
+p2692
+(dp2693
+g4
+S'CCCC(=O)OCC'
+p2694
+sg6
+(lp2695
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4900000000000002
+sg11
+g20
+sg13
+S' ethyl butanoate'
+p2696
+ssS'mobley_766666'
+p2697
+(dp2698
+g4
+S'C(=C(Cl)Cl)Cl'
+p2699
+sg6
+(lp2700
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.44
+sg11
+g20
+sg13
+S' 1,1,2-trichloroethylene'
+p2701
+ssS'mobley_4188615'
+p2702
+(dp2703
+g4
+S'CN(C)C(=O)c1ccccc1'
+p2704
+sg6
+(lp2705
+g19
+asg9
+F0.59999999999999998
+sg10
+F-9.2899999999999991
+sg11
+g359
+sg13
+S' N,N-dimethylbenzamide'
+p2706
+ssS'mobley_3999471'
+p2707
+(dp2708
+g4
+S'CC(Cl)Cl'
+p2709
+sg6
+(lp2710
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.83999999999999997
+sg11
+g20
+sg13
+S' 1,1-dichloroethane'
+p2711
+ssS'mobley_5747981'
+p2712
+(dp2713
+g4
+S'COCC(OC)(OC)OC'
+p2714
+sg6
+(lp2715
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.7300000000000004
+sg11
+g26
+sg13
+S' 1,1,1,2-tetramethoxyethane'
+p2716
+ssS'mobley_9671033'
+p2717
+(dp2718
+g4
+S'CCC[N+](=O)[O-]'
+p2719
+sg6
+(lp2720
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.3399999999999999
+sg11
+g20
+sg13
+S' 1-nitropropane'
+p2721
+ssS'mobley_525934'
+p2722
+(dp2723
+g4
+S'CS'
+p2724
+sg6
+(lp2725
+g8
+asg9
+F0.20000000000000001
+sg10
+F-1.2
+sg11
+g12
+sg13
+S' methanethiol'
+p2726
+ssS'mobley_8578590'
+p2727
+(dp2728
+g4
+S'CS(=O)C'
+p2729
+sg6
+(lp2730
+g19
+aS'Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie --  Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints..\n'
+p2731
+asg9
+g155
+(g157
+S'8\n\xd7\xa3p=\xe2?'
+tRp2732
+sg10
+g155
+(g157
+S'\x90\xc2\xf5(\\\x8f"\xc0'
+tRp2733
+sg11
+S'10.1080/09593338709384509 and 10.1038/313384a0'
+p2734
+sg13
+S' methylsulfinylmethane'
+p2735
+ssS'mobley_1821184'
+p2736
+(dp2737
+g4
+S'Cc1c[nH]c2c1cccc2'
+p2738
+sg6
+(lp2739
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.8799999999999999
+sg11
+g1636
+sg13
+S' 3-methyl-1H-indole'
+p2740
+ssS'mobley_6571751'
+p2741
+(dp2742
+g4
+S'CC1=CCCCC1'
+p2743
+sg6
+(lp2744
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.67000000000000004
+sg11
+g20
+sg13
+S' 1-methylcyclohexene'
+p2745
+ssS'mobley_4553008'
+p2746
+(dp2747
+g4
+S'c1cc(ccc1Cl)Cl'
+p2748
+sg6
+(lp2749
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.01
+sg11
+g20
+sg13
+S' 1,4-dichlorobenzene'
+p2750
+ssS'mobley_5690766'
+p2751
+(dp2752
+g4
+S'C=CCCC=C'
+p2753
+sg6
+(lp2754
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.01
+sg11
+g20
+sg13
+S' hexa-1,5-diene'
+p2755
+ssS'mobley_7532833'
+p2756
+(dp2757
+g4
+S'CC#N'
+p2758
+sg6
+(lp2759
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.8799999999999999
+sg11
+S'10.1021/jp0264477'
+p2760
+sg13
+S' acetonitrile'
+p2761
+ssS'mobley_3398536'
+p2762
+(dp2763
+g4
+S'c1ccc(cc1)I'
+p2764
+sg6
+(lp2765
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.74
+sg11
+g20
+sg13
+S' iodobenzene'
+p2766
+ssS'mobley_3546460'
+p2767
+(dp2768
+g4
+S'CCCCCCO'
+p2769
+sg6
+(lp2770
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.4000000000000004
+sg11
+g20
+sg13
+S' hexan-1-ol'
+p2771
+ssS'mobley_4013838'
+p2772
+(dp2773
+g4
+S'CC(C)C(=O)C(C)C'
+p2774
+sg6
+(lp2775
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.7400000000000002
+sg11
+g20
+sg13
+S' 2,4-dimethylpentan-3-one'
+p2776
+ssS'mobley_2782339'
+p2777
+(dp2778
+g4
+S'c1ccc2c(c1)C(=O)NC2=O'
+p2779
+sg6
+(lp2780
+g19
+asg9
+F0.5
+sg10
+F-9.6099999999999994
+sg11
+g247
+sg13
+S' phthalimide'
+p2781
+ssS'mobley_6727159'
+p2782
+(dp2783
+g4
+S'C(CO[N+](=O)[O-])O'
+p2784
+sg6
+(lp2785
+g19
+aS'Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization.'
+p2786
+asg9
+F0.10000000000000001
+sg10
+F-8.1799999999999997
+sg11
+g107
+sg13
+S' 2-(nitrooxy)ethan-1-ol'
+p2787
+ssS'mobley_4639255'
+p2788
+(dp2789
+g4
+S'C(CO)O'
+p2790
+sg6
+(lp2791
+g19
+asg9
+F0.59999999999999998
+sg10
+F-9.3000000000000007
+sg11
+g20
+sg13
+S' ethylene glycol'
+p2792
+ssS'mobley_5006685'
+p2793
+(dp2794
+g4
+S'CC(=C)[C@H]1CCC(=CC1)C=O'
+p2795
+sg6
+(lp2796
+S'Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p2797
+asg9
+g155
+(g157
+S'\xc3\xf5(\\\x8f\xc2\xc5?'
+tRp2798
+sg10
+g155
+(g157
+S'\\\x8f\xc2\xf5(\\\x10\xc0'
+tRp2799
+sg11
+g160
+sg13
+S' perillaldehyde'
+p2800
+ssS'mobley_9565165'
+p2801
+(dp2802
+g4
+S'c1ccc-2c(c1)Cc3c2cccc3'
+p2803
+sg6
+(lp2804
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.3500000000000001
+sg11
+g20
+sg13
+S' 9H-fluorene'
+p2805
+ssS'mobley_2609604'
+p2806
+(dp2807
+g4
+S'CCC(C)(C)CC'
+p2808
+sg6
+(lp2809
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.5600000000000001
+sg11
+g20
+sg13
+S' 3,3-dimethylpentane'
+p2810
+ssS'mobley_5747188'
+p2811
+(dp2812
+g4
+S'Cc1ccccc1[N+](=O)[O-]'
+p2813
+sg6
+(lp2814
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.5800000000000001
+sg11
+g20
+sg13
+S' 1-methyl-2-nitro-benzene'
+p2815
+ssS'mobley_9626434'
+p2816
+(dp2817
+g4
+S'CCOCCO'
+p2818
+sg6
+(lp2819
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.6900000000000004
+sg11
+g20
+sg13
+S' 2-ethoxyethanol'
+p2820
+ssS'mobley_4587267'
+p2821
+(dp2822
+g4
+S'C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O'
+p2823
+sg6
+(lp2824
+g19
+asg9
+g155
+(g157
+S'{\x14\xaeG\xe1z\xd4?'
+tRp2825
+sg10
+g155
+(g157
+S'\x1f\x85\xebQ\xb8\x9e7\xc0'
+tRp2826
+sg11
+g160
+sg13
+S' mannitol'
+p2827
+ssS'mobley_172879'
+p2828
+(dp2829
+g4
+S'c1ccc2c(c1)Oc3ccccc3O2'
+p2830
+sg6
+(lp2831
+g19
+asg9
+F0.10000000000000001
+sg10
+F-3.1499999999999999
+sg11
+g123
+sg13
+S' dibenzo-p-dioxin'
+p2832
+ssS'mobley_2457863'
+p2833
+(dp2834
+g4
+S'COc1cccc(c1)O'
+p2835
+sg6
+(lp2836
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.6600000000000001
+sg11
+g20
+sg13
+S' 3-methoxyphenol'
+p2837
+ssS'mobley_2143011'
+p2838
+(dp2839
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+S'CC(C)C=C'
+p2840
+sg6
+(lp2841
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.8300000000000001
+sg11
+g2760
+sg13
+S' 3-methylbut-1-ene'
+p2842
+ssS'mobley_2837389'
+p2843
+(dp2844
+g4
+S'c1cc[nH]c1'
+p2845
+sg6
+(lp2846
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.7800000000000002
+sg11
+g20
+sg13
+S' pyrrole'
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+ssS'mobley_8789465'
+p2848
+(dp2849
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+S'c1ccc(c(c1)O)I'
+p2850
+sg6
+(lp2851
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.2000000000000002
+sg11
+g20
+sg13
+S' 2-iodophenol'
+p2852
+ssS'mobley_2859600'
+p2853
+(dp2854
+g4
+S'C=Cc1ccccc1'
+p2855
+sg6
+(lp2856
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.24
+sg11
+g20
+sg13
+S' styrene'
+p2857
+ssS'mobley_1855337'
+p2858
+(dp2859
+g4
+S'c1c(cc(c(c1Cl)Cl)Cl)Cl'
+p2860
+sg6
+(lp2861
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.6200000000000001
+sg11
+g20
+sg13
+S' 1,2,3,5-tetrachlorobenzene'
+p2862
+ssS'mobley_9740891'
+p2863
+(dp2864
+g4
+S'c1cc(c(c(c1)Cl)C#N)Cl'
+p2865
+sg6
+(lp2866
+g19
+asg9
+F1.9299999999999999
+sg10
+F-4.71
+sg11
+g107
+sg13
+S' dichlobenil'
+p2867
+ssS'mobley_7608462'
+p2868
+(dp2869
+g4
+S'c1ccc(cc1)Cl'
+p2870
+sg6
+(lp2871
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.1200000000000001
+sg11
+g20
+sg13
+S' chlorobenzene'
+p2872
+ssS'mobley_8221999'
+p2873
+(dp2874
+g4
+S'CCCC#N'
+p2875
+sg6
+(lp2876
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+asg9
+F0.59999999999999998
+sg10
+F-3.6400000000000001
+sg11
+g20
+sg13
+S' butanenitrile'
+p2877
+ssS'mobley_4762983'
+p2878
+(dp2879
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+S'CCCCCC=C'
+p2880
+sg6
+(lp2881
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.6599999999999999
+sg11
+g20
+sg13
+S' hept-1-ene'
+p2882
+ssS'mobley_2279874'
+p2883
+(dp2884
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+S'COC(OC)OC'
+p2885
+sg6
+(lp2886
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.4199999999999999
+sg11
+g838
+sg13
+S' trimethoxymethane'
+p2887
+ssS'mobley_3663158'
+p2888
+(dp2889
+g4
+S'c1ccc2cc(ccc2c1)O'
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+sg6
+(lp2891
+g19
+asg9
+F0.59999999999999998
+sg10
+F-8.1099999999999994
+sg11
+g20
+sg13
+S' naphthalen-2-ol'
+p2892
+ssS'mobley_8764620'
+p2893
+(dp2894
+g4
+S'c1cc(cnc1)C#N'
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+sg6
+(lp2896
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.75
+sg11
+g20
+sg13
+S' pyridine-3-carbonitrile'
+p2897
+ssS'mobley_820789'
+p2898
+(dp2899
+g4
+S'CCCC(=O)O'
+p2900
+sg6
+(lp2901
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.3499999999999996
+sg11
+g20
+sg13
+S' butyric acid'
+p2902
+ssS'mobley_6978427'
+p2903
+(dp2904
+g4
+S'COC(=O)C1CCCCC1'
+p2905
+sg6
+(lp2906
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.2999999999999998
+sg11
+g20
+sg13
+S' methyl cyclohexanecarboxylate'
+p2907
+ssS'mobley_6739648'
+p2908
+(dp2909
+g4
+S'C1COCCO1'
+p2910
+sg6
+(lp2911
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.0599999999999996
+sg11
+g20
+sg13
+S' 1,4-dioxane'
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+ssS'mobley_1800170'
+p2913
+(dp2914
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+S'CCS'
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+sg6
+(lp2916
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.1399999999999999
+sg11
+g20
+sg13
+S' ethanethiol'
+p2917
+ssS'mobley_1046331'
+p2918
+(dp2919
+g4
+S'c1ccc(cc1)OC=O'
+p2920
+sg6
+(lp2921
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.8199999999999998
+sg11
+g854
+sg13
+S' phenyl formate'
+p2922
+ssS'mobley_9821936'
+p2923
+(dp2924
+g4
+S'c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2'
+p2925
+sg6
+(lp2926
+g19
+asg9
+F1
+sg10
+F-4.5300000000000002
+sg11
+g123
+sg13
+S' octachlorodibenzo-p-dioxin'
+p2927
+ssS'mobley_8311303'
+p2928
+(dp2929
+g4
+S'c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl'
+p2930
+sg6
+(lp2931
+g19
+asg9
+F0.22
+sg10
+F-4.3799999999999999
+sg11
+g123
+sg13
+S" 2,3,3',4',5,6-Hexachlorobiphenyl"
+p2932
+ssS'mobley_4483973'
+p2933
+(dp2934
+g4
+S'c1ccc(cc1)F'
+p2935
+sg6
+(lp2936
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.80000000000000004
+sg11
+g20
+sg13
+S' fluorobenzene'
+p2937
+ssS'mobley_4845722'
+p2938
+(dp2939
+g4
+S'c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl'
+p2940
+sg6
+(lp2941
+g19
+asg9
+F1.1599999999999999
+sg10
+F-2.3300000000000001
+sg11
+g247
+sg13
+S' hexachlorobenzene'
+p2942
+ssS'mobley_2294995'
+p2943
+(dp2944
+g4
+S'CCOC=O'
+p2945
+sg6
+(lp2946
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.5600000000000001
+sg11
+g20
+sg13
+S' ethyl formate'
+p2947
+ssS'mobley_303222'
+p2948
+(dp2949
+g4
+S'CC=C'
+p2950
+sg6
+(lp2951
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.3200000000000001
+sg11
+g20
+sg13
+S' prop-1-ene'
+p2952
+ssS'mobley_1563176'
+p2953
+(dp2954
+g4
+S'CCCCS'
+p2955
+sg6
+(lp2956
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.98999999999999999
+sg11
+g20
+sg13
+S' butane-1-thiol'
+p2957
+ssS'mobley_4375719'
+p2958
+(dp2959
+g4
+S'CCCCCCCCC'
+p2960
+sg6
+(lp2961
+g19
+asg9
+F0.59999999999999998
+sg10
+F3.1299999999999999
+sg11
+g20
+sg13
+S' nonane'
+p2962
+ssS'mobley_8117218'
+p2963
+(dp2964
+g4
+S'C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl'
+p2965
+sg6
+(lp2966
+g19
+asg9
+F0.10000000000000001
+sg10
+F-4.8200000000000003
+sg11
+g107
+sg13
+S' endrin'
+p2967
+ssS'mobley_8765203'
+p2968
+(dp2969
+g4
+S'CC(=C)C=C'
+p2970
+sg6
+(lp2971
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.68000000000000005
+sg11
+g20
+sg13
+S' isoprene'
+p2972
+ssS'mobley_1278715'
+p2973
+(dp2974
+g4
+S'C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl'
+p2975
+sg6
+(lp2976
+g19
+asg9
+F0.10000000000000001
+sg10
+F-0.64000000000000001
+sg11
+g247
+sg13
+S' hexachloroethane'
+p2977
+ssS'mobley_2269032'
+p2978
+(dp2979
+g4
+S'C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O'
+p2980
+sg6
+(lp2981
+g19
+asg9
+F0.17999999999999999
+sg10
+F-10.210000000000001
+sg11
+g247
+sg13
+S' naproxen'
+p2982
+ssS'mobley_929676'
+p2983
+(dp2984
+g4
+S'CCCCCCBr'
+p2985
+sg6
+(lp2986
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.17999999999999999
+sg11
+g20
+sg13
+S' 1-bromohexane'
+p2987
+ssS'mobley_1328465'
+p2988
+(dp2989
+g4
+S'C(C(Cl)Cl)Cl'
+p2990
+sg6
+(lp2991
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.99
+sg11
+g20
+sg13
+S' 1,1,2-trichloroethane'
+p2992
+ssS'mobley_296847'
+p2993
+(dp2994
+g4
+S'c1ccncc1'
+p2995
+sg6
+(lp2996
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.6900000000000004
+sg11
+g20
+sg13
+S' pyridine'
+p2997
+ssS'mobley_4983965'
+p2998
+(dp2999
+g4
+S'CCSCC'
+p3000
+sg6
+(lp3001
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.46
+sg11
+g20
+sg13
+S' ethylsulfanylethane'
+p3002
+ssS'mobley_6082662'
+p3003
+(dp3004
+g4
+S'c1cc(ccc1N)N(=O)=O'
+p3005
+sg6
+(lp3006
+g19
+asg9
+F0.10000000000000001
+sg10
+F-9.8200000000000003
+sg11
+g247
+sg13
+S' 4-nitroaniline'
+p3007
+ssS'mobley_7859387'
+p3008
+(dp3009
+g4
+S'CCCCCCC=O'
+p3010
+sg6
+(lp3011
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.6699999999999999
+sg11
+g20
+sg13
+S' heptanal'
+p3012
+ssS'mobley_7360181'
+p3013
+(dp3014
+g4
+S'COC(C(F)(F)F)(OC)OC'
+p3015
+sg6
+(lp3016
+g19
+aS'Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization.'
+p3017
+asg9
+F0.20000000000000001
+sg10
+F-0.80000000000000004
+sg11
+g247
+sg13
+S' 1,1,1-trifluoro-2,2,2-trimethoxyethane'
+p3018
+ssS'mobley_2923700'
+p3019
+(dp3020
+g4
+S'CCc1ccc(cc1)O'
+p3021
+sg6
+(lp3022
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.1299999999999999
+sg11
+g20
+sg13
+S' 4-ethylphenol'
+p3023
+ssS'mobley_2123854'
+p3024
+(dp3025
+g4
+S'c1cc(ccc1C#N)O'
+p3026
+sg6
+(lp3027
+g19
+asg9
+F0.59999999999999998
+sg10
+F-10.17
+sg11
+g20
+sg13
+S' 4-hydroxybenzonitrile'
+p3028
+ssS'mobley_3589456'
+p3029
+(dp3030
+g4
+S'COC(CCl)(OC)OC'
+p3031
+sg6
+(lp3032
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5899999999999999
+sg11
+g26
+sg13
+S' 2-chloro-1,1,1-trimethoxy-ethane'
+p3033
+ssS'mobley_2078467'
+p3034
+(dp3035
+g4
+S'C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O'
+p3036
+sg6
+(lp3037
+g19
+asg9
+F0.64000000000000001
+sg10
+F-7
+sg11
+g247
+sg13
+S' ibuprofen'
+p3038
+ssS'mobley_3265457'
+p3039
+(dp3040
+g4
+S'COc1cc(c(c(c1O)OC)Cl)C=O'
+p3041
+sg6
+(lp3042
+g19
+asg9
+g155
+(g157
+S'\xa4p=\n\xd7\xa3\xe8?'
+tRp3043
+sg10
+g155
+(g157
+S'\x1f\x85\xebQ\xb8\x1e\x1f\xc0'
+tRp3044
+sg11
+g160
+sg13
+S' 2-chlorosyringaldehyde'
+p3045
+ssS'mobley_9028462'
+p3046
+(dp3047
+g4
+S'COC(=O)C(F)(F)F'
+p3048
+sg6
+(lp3049
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.1000000000000001
+sg11
+S'10.1139/v76-032'
+p3050
+sg13
+S' methyl 2,2,2-trifluoroacetate'
+p3051
+ssS'mobley_3259411'
+p3052
+(dp3053
+g4
+S'C(C(CO)O)O'
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+sg6
+(lp3055
+g19
+asg9
+F1
+sg10
+F-13.43
+sg11
+g247
+sg13
+S' glycerol'
+p3056
+ssS'mobley_7735340'
+p3057
+(dp3058
+g4
+S'c1cnc[nH]1'
+p3059
+sg6
+(lp3060
+g19
+asg9
+F0.59999999999999998
+sg10
+F-9.6300000000000008
+sg11
+g20
+sg13
+S' imidazole'
+p3061
+ssS'mobley_5948990'
+p3062
+(dp3063
+g4
+S'c1ccc(c(c1)N)[N+](=O)[O-]'
+p3064
+sg6
+(lp3065
+g19
+asg9
+F0.59999999999999998
+sg10
+F-7.3700000000000001
+sg11
+g20
+sg13
+S' 2-nitroaniline'
+p3066
+ssS'mobley_3452749'
+p3067
+(dp3068
+g4
+S'Cc1cccc(c1C)C'
+p3069
+sg6
+(lp3070
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.21
+sg11
+g20
+sg13
+S' 1,2,3-trimethylbenzene'
+p3071
+ssS'mobley_9414831'
+p3072
+(dp3073
+g4
+S'Cc1cccc2c1cccc2'
+p3074
+sg6
+(lp3075
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4399999999999999
+sg11
+g20
+sg13
+S' 1-methylnaphthalene'
+p3076
+ssS'mobley_7599023'
+p3077
+(dp3078
+g4
+S'c1ccc(cc1)Br'
+p3079
+sg6
+(lp3080
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.46
+sg11
+g20
+sg13
+S' bromobenzene'
+p3081
+ssS'mobley_9557440'
+p3082
+(dp3083
+g4
+S'c1c(c(=O)[nH]c(=O)[nH]1)Cl'
+p3084
+sg6
+(lp3085
+g19
+asg9
+F0.78000000000000003
+sg10
+F-17.739999999999998
+sg11
+g247
+sg13
+S' 5-chlorouracil'
+p3086
+ssS'mobley_6474572'
+p3087
+(dp3088
+g4
+S'C=CCl'
+p3089
+sg6
+(lp3090
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.58999999999999997
+sg11
+g20
+sg13
+S' chloroethylene'
+p3091
+ssS'mobley_6988468'
+p3092
+(dp3093
+g4
+S'CCc1ccccn1'
+p3094
+sg6
+(lp3095
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.3300000000000001
+sg11
+g20
+sg13
+S' 2-ethylpyridine'
+p3096
+ssS'mobley_7150646'
+p3097
+(dp3098
+g4
+S'c1cc(ccc1Br)Br'
+p3099
+sg6
+(lp3100
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.2999999999999998
+sg11
+g20
+sg13
+S' 1,4-dibromobenzene'
+p3101
+ssS'mobley_5708811'
+p3102
+(dp3103
+g4
+S'COc1c(ccc(c1C(=O)O)Cl)Cl'
+p3104
+sg6
+(lp3105
+g19
+asg9
+F1.9299999999999999
+sg10
+F-9.8599999999999994
+sg11
+g107
+sg13
+S' dicamba'
+p3106
+ssS'mobley_6688723'
+p3107
+(dp3108
+g4
+S'COc1c(cc(c(c1O)OC)Cl)Cl'
+p3109
+sg6
+(lp3110
+g19
+asg9
+g155
+(g157
+S'R\xb8\x1e\x85\xebQ\xd8?'
+tRp3111
+sg10
+F-6.4400000000000004
+sg11
+g160
+sg13
+S' 3,5-Dichlorosyringol'
+p3112
+ssS'mobley_4252724'
+p3113
+(dp3114
+g4
+S'CC(C)Cc1ccccc1'
+p3115
+sg6
+(lp3116
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.16
+sg11
+g20
+sg13
+S' isobutylbenzene'
+p3117
+ssS'mobley_8983100'
+p3118
+(dp3119
+g4
+S'CBr'
+p3120
+sg6
+(lp3121
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.81999999999999995
+sg11
+g20
+sg13
+S' bromomethane'
+p3122
+ssS'mobley_1952272'
+p3123
+(dp3124
+g4
+S'C[N+](=O)[O-]'
+p3125
+sg6
+(lp3126
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.0199999999999996
+sg11
+g20
+sg13
+S' nitromethane'
+p3127
+ssS'mobley_9007496'
+p3128
+(dp3129
+g4
+S'CNC(=O)Oc1cccc2c1cccc2'
+p3130
+sg6
+(lp3131
+g19
+aS'Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization.'
+p3132
+asg9
+F0.10000000000000001
+sg10
+F-9.4499999999999993
+sg11
+g107
+sg13
+S' carbaryl'
+p3133
+ssS'mobley_8124669'
+p3134
+(dp3135
+g4
+S'CCc1cccc(c1N(COC)C(=O)CCl)CC'
+p3136
+sg6
+(lp3137
+g19
+asg9
+F0.28999999999999998
+sg10
+F-8.2100000000000009
+sg11
+g107
+sg13
+S' alachlor'
+p3138
+ssS'mobley_1728386'
+p3139
+(dp3140
+g4
+S'c1ccc(cc1)C(=O)N'
+p3141
+sg6
+(lp3142
+g8
+asg9
+F0.20000000000000001
+sg10
+F-11
+sg11
+g12
+sg13
+S' benzamide'
+p3143
+ssS'mobley_9100956'
+p3144
+(dp3145
+g4
+S'CC1CCCCC1'
+p3146
+sg6
+(lp3147
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.7
+sg11
+g20
+sg13
+S' methylcyclohexane'
+p3148
+ssS'mobley_7768165'
+p3149
+(dp3150
+g4
+S'C(CBr)Cl'
+p3151
+sg6
+(lp3152
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.95
+sg11
+g20
+sg13
+S' 1-bromo-2-chloro-ethane'
+p3153
+ssS'mobley_664966'
+p3154
+(dp3155
+g4
+S'C(I)I'
+p3156
+sg6
+(lp3157
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4900000000000002
+sg11
+g20
+sg13
+S' diiodomethane'
+p3158
+ssS'mobley_852937'
+p3159
+(dp3160
+g4
+S'c1cc(ccc1O)F'
+p3161
+sg6
+(lp3162
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.1900000000000004
+sg11
+g20
+sg13
+S' 4-fluorophenol'
+p3163
+ssS'mobley_8789864'
+p3164
+(dp3165
+g4
+S'COC(CC#N)(OC)OC'
+p3166
+sg6
+(lp3167
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.4000000000000004
+sg11
+g26
+sg13
+S' 3,3,3-trimethoxypropanenitrile'
+p3168
+ssS'mobley_7364468'
+p3169
+(dp3170
+g4
+S'CC1=CC(=O)CC(C1)(C)C'
+p3171
+sg6
+(lp3172
+g19
+aS'Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization.'
+p3173
+asg9
+F1.3700000000000001
+sg10
+F-5.1799999999999997
+sg11
+g107
+sg13
+S' 3,5,5-trimethylcyclohex-2-en-1-one'
+p3174
+ssS'mobley_3414356'
+p3175
+(dp3176
+g4
+S'CCCC(C)(C)O'
+p3177
+sg6
+(lp3178
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.9199999999999999
+sg11
+g20
+sg13
+S' 2-methylpentan-2-ol'
+p3179
+ssS'mobley_778352'
+p3180
+(dp3181
+g4
+S'CC=C(C)C'
+p3182
+sg6
+(lp3183
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.3100000000000001
+sg11
+g2760
+sg13
+S' 2-methylbut-2-ene'
+p3184
+ssS'mobley_4395315'
+p3185
+(dp3186
+g4
+S'Cc1cc(ccc1Cl)O'
+p3187
+sg6
+(lp3188
+g19
+asg9
+F0.59999999999999998
+sg10
+F-6.79
+sg11
+g20
+sg13
+S' 4-chloro-3-methyl-phenol'
+p3189
+ssS'mobley_1424265'
+p3190
+(dp3191
+g4
+S'Cc1cccc(c1)C'
+p3192
+sg6
+(lp3193
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.82999999999999996
+sg11
+g20
+sg13
+S' m-xylene'
+p3194
+ssS'mobley_7610437'
+p3195
+(dp3196
+g4
+S'CC[C@H](C(C)C)O'
+p3197
+sg6
+(lp3198
+S'Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p3199
+asg9
+F0.59999999999999998
+sg10
+F-3.8799999999999999
+sg11
+g20
+sg13
+S' 2-methylpentan-3-ol'
+p3200
+ssS'mobley_4609460'
+p3201
+(dp3202
+g4
+S'CCOC(=O)c1ccc(cc1)O'
+p3203
+sg6
+(lp3204
+g19
+asg9
+F0.29999999999999999
+sg10
+F-9.1999999999999993
+sg11
+g247
+sg13
+S' ethyl paraben'
+p3205
+ssS'mobley_8713762'
+p3206
+(dp3207
+g4
+S'CCCN(CCC)C(=O)SCCC'
+p3208
+sg6
+(lp3209
+g19
+aS'Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization.'
+p3210
+asg9
+F1.3600000000000001
+sg10
+F-4.1299999999999999
+sg11
+g107
+sg13
+S' vernolate'
+p3211
+ssS'mobley_2178600'
+p3212
+(dp3213
+g4
+S'CCCCCCl'
+p3214
+sg6
+(lp3215
+g8
+asg9
+F0.20000000000000001
+sg10
+F-0.10000000000000001
+sg11
+g12
+sg13
+S' 1-chloro-pentane'
+p3216
+ssS'mobley_4936555'
+p3217
+(dp3218
+g4
+S'Cc1cccc(c1C)Nc2ccccc2C(=O)O'
+p3219
+sg6
+(lp3220
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp3221
+sg10
+g155
+(g157
+S'\x1f\x85\xebQ\xb8\x1e\x1b\xc0'
+tRp3222
+sg11
+g160
+sg13
+S' mefenamic acid'
+p3223
+ssS'mobley_1760914'
+p3224
+(dp3225
+g4
+S'Cc1ccccc1Cl'
+p3226
+sg6
+(lp3227
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.1399999999999999
+sg11
+g20
+sg13
+S' 1-chloro-2-methyl-benzene'
+p3228
+ssS'mobley_9883303'
+p3229
+(dp3230
+g4
+S'CCC[C@H](C)CC'
+p3231
+sg6
+(lp3232
+S'Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n'
+p3233
+asg9
+F0.59999999999999998
+sg10
+F2.71
+sg11
+g20
+sg13
+S' 3-methylhexane'
+p3234
+ssS'mobley_9029594'
+p3235
+(dp3236
+g4
+S'CF'
+p3237
+sg6
+(lp3238
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.22
+sg11
+g20
+sg13
+S' fluoromethane'
+p3239
+ssS'mobley_1502181'
+p3240
+(dp3241
+g4
+S'CCCCCCCC(=O)C'
+p3242
+sg6
+(lp3243
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.4900000000000002
+sg11
+g20
+sg13
+S' nonan-2-one'
+p3244
+ssS'mobley_9478823'
+p3245
+(dp3246
+g4
+S'Cc1ccccc1C'
+p3247
+sg6
+(lp3248
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.90000000000000002
+sg11
+g20
+sg13
+S' o-xylene'
+p3249
+ssS'mobley_9201263'
+p3250
+(dp3251
+g4
+S'COS(=O)(=O)C'
+p3252
+sg6
+(lp3253
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.8700000000000001
+sg11
+g807
+sg13
+S' methyl methanesulfonate'
+p3254
+ssS'mobley_2613240'
+p3255
+(dp3256
+g4
+S'COc1ccccc1OC'
+p3257
+sg6
+(lp3258
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp3259
+sg10
+g155
+(g157
+S'R\xb8\x1e\x85\xebQ\x15\xc0'
+tRp3260
+sg11
+g160
+sg13
+S' 1,2-dimethoxybenzene'
+p3261
+ssS'mobley_7769613'
+p3262
+(dp3263
+g4
+S'CC(C)(C)Br'
+p3264
+sg6
+(lp3265
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.83999999999999997
+sg11
+g20
+sg13
+S' 2-bromo-2-methyl-propane'
+p3266
+ssS'mobley_4434915'
+p3267
+(dp3268
+g4
+S'CCl'
+p3269
+sg6
+(lp3270
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.55000000000000004
+sg11
+g20
+sg13
+S' chloromethane'
+p3271
+ssS'mobley_2410897'
+p3272
+(dp3273
+g4
+S'CCN'
+p3274
+sg6
+(lp3275
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.5
+sg11
+g20
+sg13
+S' ethanamine'
+p3276
+ssS'mobley_5003962'
+p3277
+(dp3278
+g4
+S'c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N'
+p3279
+sg6
+(lp3280
+g19
+asg9
+g155
+(g157
+S'\x8f\xc2\xf5(\\\x8f\xd2?'
+tRp3281
+sg10
+g155
+(g157
+S"\x8f\xc2\xf5(\\\x0f'\xc0"
+tRp3282
+sg11
+g160
+sg13
+S' 2-amino-9,10-anthraquinone'
+p3283
+ssS'mobley_1929982'
+p3284
+(dp3285
+g4
+S'S'
+sg6
+(lp3286
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.69999999999999996
+sg11
+g20
+sg13
+S' hydrogen sulfide'
+p3287
+ssS'mobley_1650157'
+p3288
+(dp3289
+g4
+S'CC(C)(C)O'
+p3290
+sg6
+(lp3291
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.4699999999999998
+sg11
+g20
+sg13
+S' 2-methylpropan-2-ol'
+p3292
+ssS'mobley_5935995'
+p3293
+(dp3294
+g4
+S'CCC(C)(C)C'
+p3295
+sg6
+(lp3296
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.5099999999999998
+sg11
+g20
+sg13
+S' 2,2-dimethylbutane'
+p3297
+ssS'mobley_8048190'
+p3298
+(dp3299
+g4
+S'CC(=O)N'
+p3300
+sg6
+(lp3301
+g19
+asg9
+F0.59999999999999998
+sg10
+F-9.7100000000000009
+sg11
+g20
+sg13
+S' acetamide'
+p3302
+ssS'mobley_5917842'
+p3303
+(dp3304
+g4
+S'Cc1ccc(c(c1)OC)O'
+p3305
+sg6
+(lp3306
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp3307
+sg10
+g155
+(g157
+S'333333\x17\xc0'
+tRp3308
+sg11
+g160
+sg13
+S' 4-methyl-2-methoxyphenol'
+p3309
+ssS'mobley_7106722'
+p3310
+(dp3311
+g4
+S'CCCC(C)C'
+p3312
+sg6
+(lp3313
+g19
+asg9
+F0.59999999999999998
+sg10
+F2.5099999999999998
+sg11
+g20
+sg13
+S' isohexane'
+p3314
+ssS'mobley_8883511'
+p3315
+(dp3316
+g4
+S'Cc1ccccc1C=O'
+p3317
+sg6
+(lp3318
+g19
+asg9
+g155
+(g157
+S'\x9a\x99\x99\x99\x99\x99\xb9?'
+tRp3319
+sg10
+g155
+(g157
+S'q=\n\xd7\xa3p\x0f\xc0'
+tRp3320
+sg11
+g160
+sg13
+S' 2-methylbenzaldehyde'
+p3321
+ssS'mobley_7732703'
+p3322
+(dp3323
+g4
+S'C(F)(F)(F)Br'
+p3324
+sg6
+(lp3325
+g19
+asg9
+F0.59999999999999998
+sg10
+F1.79
+sg11
+g20
+sg13
+S' bromo-trifluoro-methane'
+p3326
+ssS'mobley_3639400'
+p3327
+(dp3328
+g4
+S'CCCCCl'
+p3329
+sg6
+(lp3330
+g19
+asg9
+F0.59999999999999998
+sg10
+F-0.16
+sg11
+g20
+sg13
+S' 1-chlorobutane'
+p3331
+ssS'mobley_9185328'
+p3332
+(dp3333
+g4
+S'CCCN'
+p3334
+sg6
+(lp3335
+g19
+asg9
+F0.59999999999999998
+sg10
+F-4.3899999999999997
+sg11
+g20
+sg13
+S' propan-1-amine'
+p3336
+ssS'mobley_3105103'
+p3337
+(dp3338
+g4
+S'Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl'
+p3339
+sg6
+(lp3340
+g19
+asg9
+F1.9299999999999999
+sg10
+F-11.140000000000001
+sg11
+g107
+sg13
+S' terbacil'
+p3341
+ssS'mobley_8337977'
+p3342
+(dp3343
+g4
+S'CC(C)CC(=O)C'
+p3344
+sg6
+(lp3345
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.0499999999999998
+sg11
+g20
+sg13
+S' 4-methylpentan-2-one'
+p3346
+ssS'mobley_5347550'
+p3347
+(dp3348
+g4
+S'COC(C(Cl)Cl)(F)F'
+p3349
+sg6
+(lp3350
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.1200000000000001
+sg11
+g20
+sg13
+S' methoxyflurane'
+p3351
+ssS'mobley_1733799'
+p3352
+(dp3353
+g4
+S'c1cc(ccc1O)Br'
+p3354
+sg6
+(lp3355
+g19
+aS'Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data.\n'
+p3356
+asg9
+F0.82999999999999996
+sg10
+F-5.8499999999999996
+sg11
+S'10.1039/J29710000533 and 10.1007/BF00646936'
+p3357
+sg13
+S' 4-bromophenol'
+p3358
+ssS'mobley_5494918'
+p3359
+(dp3360
+g4
+S'C(=C(F)F)(C(F)(F)F)F'
+p3361
+sg6
+(lp3362
+S'Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262.\n'
+p3363
+ag19
+asg9
+F0.59999999999999998
+sg10
+F2.9300000000000002
+sg11
+S'10.1021/cr60306a003'
+p3364
+sg13
+S' 1,1,2,3,3,3-hexafluoroprop-1-ene'
+p3365
+ssS'mobley_7010316'
+p3366
+(dp3367
+g4
+S'C1CCC(CC1)O'
+p3368
+sg6
+(lp3369
+g19
+asg9
+F0.59999999999999998
+sg10
+F-5.46
+sg11
+g20
+sg13
+S' cyclohexanol'
+p3370
+ssS'mobley_8320545'
+p3371
+(dp3372
+g4
+S'CC[N+](=O)[O-]'
+p3373
+sg6
+(lp3374
+g19
+asg9
+F0.59999999999999998
+sg10
+F-3.71
+sg11
+g20
+sg13
+S' 1-nitroethane'
+p3375
+ssS'mobley_3775790'
+p3376
+(dp3377
+g4
+S'Cn1cccc1'
+p3378
+sg6
+(lp3379
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.8900000000000001
+sg11
+g20
+sg13
+S' 1-methylpyrrole'
+p3380
+ssS'mobley_7157427'
+p3381
+(dp3382
+g4
+S'CCCCCCCCl'
+p3383
+sg6
+(lp3384
+g19
+asg9
+F0.59999999999999998
+sg10
+F0.28999999999999998
+sg11
+g20
+sg13
+S' 1-chloroheptane'
+p3385
+ssS'mobley_3746675'
+p3386
+(dp3387
+g4
+S'CC(=C)c1ccccc1'
+p3388
+sg6
+(lp3389
+g19
+asg9
+F0.59999999999999998
+sg10
+F-1.24
+sg11
+g20
+sg13
+S' isopropenylbenzene'
+p3390
+ssS'mobley_3715043'
+p3391
+(dp3392
+g4
+S'Cc1ccc(c2c1cccc2)C'
+p3393
+sg6
+(lp3394
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.8199999999999998
+sg11
+g20
+sg13
+S' 1,4-dimethylnaphthalene'
+p3395
+ssS'mobley_5263791'
+p3396
+(dp3397
+g4
+S'CCc1cccc2c1cccc2'
+p3398
+sg6
+(lp3399
+g19
+asg9
+F0.59999999999999998
+sg10
+F-2.3999999999999999
+sg11
+g20
+sg13
+S' 1-ethylnaphthalene'
+p3400
+ss.
\ No newline at end of file
diff --git a/scripts/extract-primary-data.py b/scripts/extract-primary-data.py
new file mode 100644
index 00000000..152f5215
--- /dev/null
+++ b/scripts/extract-primary-data.py
@@ -0,0 +1,44 @@
+"""
+Extract the primary data from the original database pickle file.
+
+Primary data is defined as:
+
+- canonical isomeric SMILES all match
+- experimental data:
+  + experimental value
+  + experiemntal uncertainty
+  + citation for experimental data
+- notes field
+- nickname field
+
+Example entry:
+{'smiles': 'CCc1cccc2c1cccc2', 'expt_reference': '10.1021/ct050097l', 'd_calc': 0.03, 'notes': ['Experimental uncertainty not presently available, so assigned a default value.'], 'iupac': '1-ethylnaphthalene', 'PubChemID': 14315, 'd_expt': 0.6, 'expt': -2.4, 'groups': ['aromatic'], 'calc': -3.0, 'nickname': ' 1-ethylnaphthalene', 'calc_reference': '10.1021/ct800409d'}
+
+
+"""
+
+import cPickle as pickle
+
+# Components that constitute primary data.
+primary_data_components = ['smiles', 'expt_reference', 'expt', 'd_expt', 'notes', 'nickname']
+
+if __name__ == '__main__':
+    # Extract primary data from original database pickle file.
+    original_database_filename = 'database.pickle'
+    with open(original_database_filename, 'r') as database_file:
+        database = pickle.load(database_file)
+
+    # Extract primary data.
+    for key in database.keys():
+        entry = database[key]
+        # Build new primary database entry with only primary data.
+        primary_database_entry = dict()
+        for k in primary_data_components:
+            primary_database_entry[k] = entry[k]
+        # Store it.
+            database[key] = primary_database_entry
+
+    # Write primary data.
+    primary_database_filename = 'primary-data/primary-data.pickle'
+    with open(primary_database_filename, 'w') as primary_database_file:
+        pickle.dump(database, primary_database_file)

From 1972c89193fec074d76f97b7f4b1b8f7070c3f72 Mon Sep 17 00:00:00 2001
From: "John Chodera (MSKCC)" <choderaj@mskcc.org>
Date: Thu, 30 Oct 2014 19:18:37 -0400
Subject: [PATCH 3/5] Removed changelog_docs.txt, since it is redundant with
 README.md.

---
 changelog_docs.txt | 112 ---------------------------------------------
 1 file changed, 112 deletions(-)
 delete mode 100644 changelog_docs.txt

diff --git a/changelog_docs.txt b/changelog_docs.txt
deleted file mode 100644
index e5c3eba9..00000000
--- a/changelog_docs.txt
+++ /dev/null
@@ -1,112 +0,0 @@
-Correspondence: dmobley@uci.edu (David Mobley)
-
-Abstract:
-
-This work provides a curated database of experimental and calculated hydration free energies for small molecules in water, along with experimental values and input files. Experimental values are taken from prior literature and will continue to be curated, with updated experimental references and data added as it becomes available. Calculated values are based on the GAFF small molecule force field in TIP3P water with AM1-BCC charges, as in the provided parameter files. Values were calculated using the GROMACS simulation package, with full details given in references cited within the database itself. This database builds on previous work from the Mobley lab and others, and extends the prior database. With deposition in eScholarship, the database is now versioned, allowing citation of specific versions of the database, and easier updates.  
-
-
-Background:
-
-This page provides an update of David Mobley's hydration free energy database. The current goal is to provide curated calculated and experimental values for every molecule which the Mobley group has studied at any point, and to allow these to be updated in a versioned manner as issues are found, better experimental data is tracked down or obtained, and so on.
-
-The prior database gives calculated and experimental values for a 504 molecule set which has been called the "504 molecule set", or "the Mobley set" or similar variants. The explicit solvent study on this set was published in (1) and the implicit solvent version in (2), and the full database is in the supporting information. The "504 molecule set" built on earlier sets, notably that from Rizzo (3) and earlier hydration studies by David Mobley and collaborators. 
-
-The current set and format is motivated by several factors:
-There were several problems with specific molecules and/or experimental values in the 504 molecule set which needed correcting
-We have studied many additional molecules since then and these need adding to the set
-We need a way to continue sharing and expanding our set, providing both experimental data with references and calculated values (with parameters) as these are used as inputs to test other methods
-We want to be able to update the set in a versioned manner without having to write a new paper for every update, which necessitates migrating away from journal supporting information.
-
-What we provide:
-
-The database consists of a .tar.gz file containing:
-database.txt: A semicolon delimited text file containing compound IDs, SMILES, IUPAC names or similar, experimental values and uncertainties, calculated values, DOIs for references, and notes. Format described in the header
-database.pickle: Python pickle file containing the same database, with some extra fields as well (notably, 'groups', which provides functional groups for the compounds as assigned by checkmol)
-groups.txt: Functional groups for compounds as assigned by checkmol. Semicolon delimited. First field is compound ID, second field is compound name, and subsequent fields are functional groups.
-iupac_to_cid.pickle, smiles_to_cid.pickle: Python pickle files containing conversion of IUPAC name to compound id and SMILES string to compound id, stored in dictionaries
-Structure files:
-mol2files_sybyl: Mol2 files with partial charges as written by OEChem in Sybyl format/Sybyl atom types
-mol2files_gaff: Mol2 files with partial charges as used for our hydration free energy calculations (AMBER GAFF atom types)
-sdffiles: sdf files with partial charges as written by OEChem
-topgro: GROMACS format topology and coordinate files as used for our AM1-BCC GAFF hydration free energy calculations. Technical note: There may be some variation as to whether water molecules are or are not included in these files; these are intended to be used for the small molecule parameters only.
-
-The future:
-
-We plan to write a paper reporting the work done to create this database. This paper will provide a static version of the database.
-
-In addition, we plan to maintain our database on the cite-able eScholarship repository of the University of California. It is currently available on that site at www.escholarship.org/uc/item/6sd403pz. Updated versions will be maintained there.
-
-Please cite:
-Mobley, David L. (2013). Experimental and Calculated Small Molecule Hydration Free Energies. UC Irvine: Department of Pharmaceutical Sciences, UCI. Retrieved from: http://www.escholarship.org/uc/item/6sd403pz
-
-
-
-Change log/version history:
-
-This dataset started by taking all of the compounds we have studied previously with hydration free energies (references 1, 2, 4-9) including those from SAMPL4 and compiling them all into one big set, removing any redundancies and providing data, references, etc. for all of them. Details of changes for specific versions are found below. 
-
-On 12/20/2013 this database was moved to the eScholarship site of the University of California, at http://www.escholarship.org/uc/item/6sd403pz.
-
-Version 0.1:
-We corrected the following problems from the 504 molecule set (1-2):
-Removal of 504/triacetyl glycerol, which was not the intended molecule (and the intended molecule, glycerol triacetate, is present in v0.1 anyway as it comes in via reference (5)
-Correction of the experimental value for hexafluoropropene, which had (via (3)) incorrectly been the value for hexafluoro-propan-2-ol
-Removed several duplicates within the set:
-2-methylbut-2-ene under two names
-3-methylbut-1-ene
-benzonitrile vs cyanobenzene
-Removed a "duplicate" butanal which had an incorrect experimental value 
-We also corrected issues from other sets:
-The molecule labeled pentan-2-one in the set of (4) was pentan-3-one; the corresponding experimental value was corrected from -3.52 kcal/mol to -3.41 kcal/mol. 
-The molecule "lindane" was removed from the set of reference (6) because the 3D structure has the incorrect stereoisomer and thus the calculations were wrong; this issue seems to have originated with the Guthrie 2009 experimental paper providing the source data.
-We removed 'prometryn' (set of reference 6)  because chemical structure (3D/2D) does not match the name -- an ethyl where there should be a dimethyl. Again this seems to have originated from Guthrie 2009 experimental paper with the source data. 
-We removed 'ethylene glycol diacetate' from the set of reference (5) because the 3D structure does not match the 2D structure as indicated in the paper. [See v0.2 notes -- this revision was actually a mistake, and in fact this was the correct compound, though the tools we were using did not properly parse the alternative name, "ethylene glycol diacetate". 
-Sulfonyl urea compounds with questionable vapor pressure were removed from the set of SAMPL1 (6) after consultation with J. Peter Guthrie, who had concerns about the quality of this data.
-Based on a cross-comparison with data from J. Peter Guthrie's dataset (in preparation), we updated several experimental values. Details of how these were changed and why are provided in the 'notes' field within the database itself. The compounds affected were:
-4-propylphenol
-4-bromophenol
-3-hydroxybenzaldehyde
-2-methoxyethanol
-dimethyl sulfoxide (methanesulfinylmethane)
-Notes were added in a few other cases, especially for formaldehyde, and a number of IUPAC names were standardized
-Currently this set contains 642 molecules. Full details will be provided in a paper reporting this database.
-Please also note that some discrepancies between experimental values here and values in J. Peter Guthrie's database are still being investigated, so we expect that a new version will be released relatively shortly which will update some subset of the experimental values (less than 60, but more than zero). 
-
-Version 0.2:
-
-Corrected the experimental references from one of our earlier papers (10.1021/jp0667442) which incorrectly reported the data as having come from the Rizzo set, but it instead came from Abraham et al. 1990 (10.1039/P29900000291). Updated experimental uncertainty estimates for this set to match the Abraham et al. "suggestion" of 0.2 kcal/mol
-Corrected the experimental value for 1,3-butadiene (and the experimental reference), as pointed out by Christopher Bayly (OpenEye Software). Specifically, the Hine and Mookerjee paper (JOC (1975) 40:292) finds two experimental values for 1,3-butadiene: -log(cg)=1.39 and -log(cw)=1.87. From these, he derives a value of -0.41 for the former minus the latter, which leads to a transfer free energy of 0.56 kcal/mol. The correct difference is -0.48 not -0.41, which leads to a transfer free energy of 0.65 kcal/mol. This applies to compound mobley_511661, IUPAC 'butadiene'. The prior value was listed as 0.6 kcal/mol in this set (0.56 kcal/mol rounded). The citation was updated as well to point to this original experimental data.
-Updating 2,6-dichlorosyringaldehyde (mobley_6195751) and 3,5-dichloro-2,6-methoxyphenol (mobley_6688723) with improved values from J. Peter Guthrie's SAMPL4 writeup which were NOT used in the SAMPL4 challenge, as he didn't make final changes until many people's manuscripts were submitted. These took the values for 2,6-dichlorosyringaldehyde from -8.24+/-0.76 to -8.68+/-0.76, and 3,5-dichloro-2,6-methoxyphenol from -6.24+/-0.38 kcal/mol to -6.44+/-0.38 kcal/mol
-Updated (2E)-hex-2-enal, mobley_2792521, with detailed experimental references and a slight update to the hydration free energy (-3.60 kcal/mol, vs previous value of -3.68 kcal/mol) based on a weighted average of the available experimental data.
-Re-added "ethylene glycol diacetate" (which was removed under v0.1) from reference (5) as this was in fact the correct compound, and had been removed because of issues relating to handling of the name. This has been assigned the more standard name, "2-acetoxyethyl acetate". 
-Updated uncertainty estimates for experimental values in the set of reference (5) to 0.2 rather than 0.6 kcal/mol, to match the estimate given in reference (5). 
-Experimental references were updated/corrected, typically by drilling down (for example, in v0.1, the experimental citation for the 504 molecule set was listed as reference (2); now, references point to reference (3), the reference for the Bordner set, and to original source data, depending on the compound). Much more could be done here, but as substantial manual intervention is needed it is unlikely to happen soon. 
-In v0.1, IUPAC names for various compounds were supposed to have been modified to make them easier to parse (essentially, standardization of various nonstandard names) and this was reflected in the notes field for these compounds. However, the IUPAC names themselves were never updated. These have now been corrected.
-In preparation for adding PubChem compound IDs, we detected several IUPAC name/SMILES string pairs which did not lead to a compound on PubChem. Alternate IUPAC names were assigned as follows:
-mobley_2636578, formerly 1,3-bis-(nitrooxy)propane, renamed as 3-nitrooxypropyl nitrate
-mobley_819018, formerly trans-3,7-Dimethylocta-2,6-dien-1-ol, renamed as (2E)-3,7-dimethylocta-2,6-dien-1-ol
-PubChemIDs for all compounds were added automatically using PubChemPy by looking up compounds via IUPAC name, with a fallback to SMILES string. In several cases cases (mobley_6843802, [(1R)-1,2,2-trifluoroethoxy]benzene; mobley_7869158,  [(2S)-butan-2-yl] nitrate; and mobley_9741965, 1,3-bis-(nitrooxy)butane) the PubChem ID was assigned manually because of issues with PubChem's name for the compound and/or issues relating to PubChem not specifying stereochemistry for a chiral center.
-Version 0.21:
-The structure files for 2-acetoxyethyl acetate, mobley_4689084, SMILES CC(=O)OCCOC(=O)C, contained multiple conformations of the molecule. This was corrected. Additionally, the .sdf file for this molecule had been written in mol2 format.
-Version 0.3 (Feb. 4, 2014):
-Due to bug(s) in Checkmol and issues with its handling of the .mol2 file format, functional groups assigned to some molecules were incorrect (for example, around eight molecules were incorrectly labeled as cations, with no other groups correctly assigned). After correspondence with the authors, we switched to running checkmol on the associated .sdf files, which are better supported by the program, eliminating these problems. All functional groups were re-computed and re-stored. 
-
-Version 0.31 (Sept. 25, 2014):
-Repaired partial charges in some .mol2/.sdf files: Due to a human error in retrieving old files, the .mol2 and .sdf files for the compounds from the Dumont set (calculated value reference key 10.1021/jp0667442) contained partial charges which were inconsistent with those used for the calculated values. In six cases, the partial charges in the distributed files were zero, whereas in the remainder of cases they were only slightly different due to use of an apparently different charge calculation procedure. The six compounds with zero charges were mobley_186894, mobley_2005792, mobley_3738859, mobley_5157661, mobley_5449201, and mobley_9055303, while the full list of affected compounds was IDs mobley_1323538, mobley_5449201, mobley_3053621, mobley_3738859, mobley_8427539, mobley_1873346, mobley_5157661, mobley_9979854, mobley_2005792, mobley_9055303, mobley_1923244, mobley_3727287, mobley_20524, mobley_2068538, mobley_1875719, mobley_186894, mobley_2049967, mobley_511661, mobley_2972906, mobley_4035953, mobley_525934, mobley_1728386, mobley_2178600.
-Some .mol2 files had residue names listed as <0>, which can cause problems for some codes. All .mol2 files were standardized to use the residue name “MOL”.
-Corrected expt_reference field for 423 molecules to correctly point to the Rizzo et al. work (10.1021/ct050097l) rather than the Mobley et al. 504 molecule study. Corrected expt_reference field for mobley_8809274 as it had been in error in the Rizzo work (personal correspondence, RC Rizzo)
-Minor details:
-Updated database.txt to have correct release date and version, and to list units of free energies in the headers.
-Added citation detail for FreeSolv to the References section below.
-Corrected IUPAC name of ‘biphenyle’ to ‘biphenyl’; the notes already said this had been done, but the name had not been updated. 
-
-References:
-(1) Mobley, D. L., Bayly, C. I., Cooper, M. D., Shirts, M. R., & Dill, K. A. (2009). Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations. Journal of Chemical Theory and Computation, 5(2), 350–358.
-(2) Mobley, D. L., Dill, K., & Chodera, J. D. (2008). Treating entropy and conformational changes in implicit solvent simulations of small molecules.The Journal of Physical Chemistry B,112(3), 938.
-(3) Rizzo, R. C., Aynechi, T., Case, D. A., & Kuntz, I. D. (2006). Estimation of Absolute Free Energies of Hydration Using Continuum Methods:  Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions.Journal of Chemical Theory and Computation,2(1), 128–139. doi:10.1021/ct050097l
-(4) Mobley, D. L., Dumont, É., Chodera, J. D., & Dill, K. (2007). Comparison of charge models for fixed-charge force fields: Small-molecule hydration free energies in explicit solvent.The Journal of Physical Chemistry B,111(9), 2242–2254.
-(5) Nicholls, A., Mobley, D. L., Guthrie, J. P., Chodera, J. D., Bayly, C. I., Cooper, M. D., & Pande, V. S. (2008). Predicting small-molecule solvation free energies: an informal blind test for computational chemistry.Journal of Medicinal Chemistry,51(4), 769–779. doi:10.1021/jm070549+
-(6) Mobley, D. L., Bayly, C. I., Cooper, M. D., & Dill, K. A. (2009). Predictions of hydration free energies from all-atom molecular dynamics simulations.The Journal of Physical Chemistry B,113(14), 4533–4537. doi:10.1021/jp806838b
-(7) Klimovich, P., & Mobley, D. L. (2010). Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.Journal of Computer-Aided Molecular Design,24(4), 307–316.
-(8) Mobley, D. L., Liu, S., Cerutti, D. S., Swope, W. C., & Rice, J. E. (2012). Alchemical prediction of hydration free energies for SAMPL.Journal of Computer-Aided Molecular Design,26(5), 551–562. doi:10.1007/s10822-011-9528-8
-(9) Mobley, D. L., Wymer, K. L., Lim, N. M., Guthrie, J. P.  (2014) "Blind prediction of solvation free energies from the SAMPL4 challenge", Journal of Computer-Aided Molecular Design, 28(7):711-720 (2014).

From e897fd5c0efd6d070a0dbbb84d88cacbd821d000 Mon Sep 17 00:00:00 2001
From: "John Chodera (MSKCC)" <choderaj@mskcc.org>
Date: Thu, 30 Oct 2014 19:51:13 -0400
Subject: [PATCH 4/5] Added draft of script to regenerate Tripos mol2files.

---
 scripts/generate-tripos-mol2files.py | 141 +++++++++++++++++++++++++++
 scripts/utils.py                     |  12 +++
 2 files changed, 153 insertions(+)
 create mode 100644 scripts/generate-tripos-mol2files.py
 create mode 100644 scripts/utils.py

diff --git a/scripts/generate-tripos-mol2files.py b/scripts/generate-tripos-mol2files.py
new file mode 100644
index 00000000..7094bfd3
--- /dev/null
+++ b/scripts/generate-tripos-mol2files.py
@@ -0,0 +1,141 @@
+"""
+Generate Tripos mol2 files with AM1-BCC charges from canonical isomeric SMILES strings.
+
+Molecules will be named after database key.
+
+"""
+
+import os
+
+from openeye import oechem
+from openeye import oeiupac
+from openeye import oeomega
+from openeye import oequacpac
+
+import utils
+
+def generate_molecule_from_smiles(smiles, name=None):
+    """
+    Parameters
+    ----------
+    smiles : str
+       The canonical isomeric SMILES string.
+    name : str, optional, default=None
+       If specified, the molecule title will be set to this; if not, the IUPAC name will be assigned.
+
+    """
+
+    # Generate a molecule from canonical isomeric SMILES.
+    molecule = oechem.OEMol()
+    if not oechem.OEParseSmiles(molecule, smiles):
+        raise ValueError("The supplied SMILES '%s' could not be parsed." % smiles)
+
+    # Assign aromaticity.
+    oechem.OEAssignAromaticFlags(molecule, oechem.OEAroModelOpenEye)
+
+    # Add hydrogens.
+    oechem.OEAddExplicitHydrogens(molecule)
+
+    # Set title.
+    if name is None:
+        # Set title to IUPAC name.
+        name = oeiupac.OECreateIUPACName(molecule)
+    molecule.SetTitle(name)
+
+    # Check for any missing atom names, if found reassign all of them.
+    if any([atom.GetName() == '' for atom in molecule.GetAtoms()]):
+        oechem.OETriposAtomNames(molecule)
+
+    return molecule
+
+def assign_conformations(molecule, max_confs=None):
+    """
+    Generate set of expanded conformations.
+
+    Parameters
+    ----------
+    molecule : openeye.oechem.OEMol
+       The molecule to be assigned conformations (will be modified).
+    max_confs : int, optional, default=None
+       If specified, will limit number of conformations generated.
+
+    """
+
+    omega = oeomega.OEOmega()
+    strictStereo = True # maintain strict stereochemistry
+    omega.SetStrictStereo(strictStereo)
+    omega.SetIncludeInput(False)  # don't include input
+    if max_confs is not None:
+        omega.SetMaxConfs(max_confs)
+    omega(molecule)  # generate conformation
+    return
+
+def assign_charges(molecule):
+    """
+    Assign AM1-BCC charges using recommended scheme from Christopher Bayly.
+
+    Parameters
+    ----------
+    molecule : openeye.oechem.OEMol
+       The molecule to be assigned conformations (will be modified).
+
+    """
+    oequacpac.OEAssignPartialCharges(molecule, oequacpac.OECharges_AM1BCCSym)  # AM1BCCSym recommended by Chris Bayly to KAB+JDC, Oct. 20 2014.
+    return
+
+def write_tripos_mol2(molecule, filename, substructure_name='MOL', nconfs=None):
+    """
+    Write the molecule as a Tripos mol2 file.
+
+    Parameters
+    ----------
+    molecule : openeye.oechem.OEMol
+       The molecule to be written.
+    filename : str
+       The file to write to.
+    substructure_name : str, optional, default='MOL'
+       The name of the substructure to write.
+    nconfs : int, optional, default=None
+       The number of conformers to write.
+
+    """
+
+    # Avoid changing molecule by making a deep copy.
+    molecule = oechem.OEMol(molecule)
+
+    # Select number of conformers to write.
+    if nconfs is None: nconfs = molecule.GetConfs()
+
+    # Write the molecule in Tripos mol2 format.
+    ofs = oechem.oemolostream(filename)
+    ofs.SetFormat(oechem.OEFormat_MOL2H)
+    for k, mol in enumerate(molecule.GetConfs()):
+        if (k < nconfs):
+            oechem.OEWriteMolecule(ofs, mol)
+    ofs.close()
+
+    # Replace <0> substructure names with valid text.
+    if substructure_name:
+        infile = open(filename, 'r')
+        lines = infile.readlines()
+        infile.close()
+        newlines = [line.replace('<0>', substructure_name) for line in lines]
+        outfile = open(filename, 'w')
+        outfile.writelines(newlines)
+        outfile.close()
+
+    return
+
+if __name__ == '__main__':
+    # Read database.
+    database = utils.read_database()
+
+    # Process molecules.
+    for (key, entry) in database.iteritems():
+        print "Processing molecule %s [%s]..." % (key, entry['iupac'])
+        molecule = generate_molecule_from_smiles(entry['smiles'])
+        assign_conformations(molecule) # assign expanded set of conformations
+        assign_charges(molecule) # assign charges
+        filename = os.path.join('tripos_mol2', key + '.mol2')
+        write_tripos_mol2(molecule, filename, nconfs=1)
+
diff --git a/scripts/utils.py b/scripts/utils.py
new file mode 100644
index 00000000..07dcf58d
--- /dev/null
+++ b/scripts/utils.py
@@ -0,0 +1,12 @@
+"""
+Shared utilities.
+
+"""
+
+import cPickle as pickle
+
+def read_database():
+    database_filename = 'database.pickle'
+    with open(database_filename, 'r') as database_file:
+        database = pickle.load(database_file)
+    return database

From 878f73a1308a0b3b8b087ca904596024f6a61376 Mon Sep 17 00:00:00 2001
From: "John Chodera (MSKCC)" <choderaj@mskcc.org>
Date: Thu, 30 Oct 2014 20:14:43 -0400
Subject: [PATCH 5/5] Removed mol2files_sybyl/ and replaced them with newly
 generated tripos_mol2/ files. mol2 files are titled using IUPAC names now.

---
 mol2files_sybyl/mobley_1036761.mol2           | 48 ---------
 mol2files_sybyl/mobley_1046331.mol2           | 38 -------
 mol2files_sybyl/mobley_1079207.mol2           | 32 ------
 mol2files_sybyl/mobley_1139153.mol2           | 59 -----------
 mol2files_sybyl/mobley_1160109.mol2           | 62 ------------
 mol2files_sybyl/mobley_1178614.mol2           | 34 -------
 mol2files_sybyl/mobley_1189457.mol2           | 40 --------
 mol2files_sybyl/mobley_1235151.mol2           | 45 ---------
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diff --git a/mol2files_sybyl/mobley_1036761.mol2 b/mol2files_sybyl/mobley_1036761.mol2
deleted file mode 100644
index 79a447c0..00000000
--- a/mol2files_sybyl/mobley_1036761.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclohexylamine
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0091    0.0279    0.4296 C.3       1 MOL        -0.0724
-      2 C2          1.9788    0.6051   -0.5982 C.3       1 MOL        -0.0710
-      3 C3          0.9869    0.8493    1.7159 C.3       1 MOL        -0.0710
-      4 C4          1.6941    2.0823   -0.8729 C.3       1 MOL        -0.0703
-      5 C5          0.7042    2.3259    1.4357 C.3       1 MOL        -0.0703
-      6 C6          1.6666    2.9312    0.4051 C.3       1 MOL         0.1740
-      7 N1          3.0131    3.0391    0.9711 N.3       1 MOL        -0.9132
-      8 H1          0.0000    0.0006   -0.0001 H         1 MOL         0.0360
-      9 H2          1.2860   -1.0075    0.6576 H         1 MOL         0.0360
-     10 H3          3.0080    0.4836   -0.2397 H         1 MOL         0.0403
-     11 H4          1.9017    0.0380   -1.5331 H         1 MOL         0.0403
-     12 H5          0.2201    0.4520    2.3907 H         1 MOL         0.0403
-     13 H6          1.9476    0.7449    2.2342 H         1 MOL         0.0403
-     14 H7          2.4396    2.4748   -1.5756 H         1 MOL         0.0405
-     15 H8          0.7216    2.1674   -1.3752 H         1 MOL         0.0405
-     16 H9         -0.3232    2.4243    1.0610 H         1 MOL         0.0405
-     17 H10         0.7456    2.8917    2.3748 H         1 MOL         0.0405
-     18 H11         1.3301    3.9433    0.1540 H         1 MOL         0.0040
-     19 H12         3.0337    3.8160    1.6256 H         1 MOL         0.3474
-     20 H13         3.6654    3.2687    0.2268 H         1 MOL         0.3474
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    6    7 1
-     8    1    8 1
-     9    1    9 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    3   13 1
-    14    4   14 1
-    15    4   15 1
-    16    5   16 1
-    17    5   17 1
-    18    6   18 1
-    19    7   19 1
-    20    7   20 1
diff --git a/mol2files_sybyl/mobley_1046331.mol2 b/mol2files_sybyl/mobley_1046331.mol2
deleted file mode 100644
index 8f0c22ad..00000000
--- a/mol2files_sybyl/mobley_1046331.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-phenyl_formate
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1287
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1185
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1185
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1322
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1322
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0830
-      7 C7          1.2111   -2.0572    4.6194 C.2       1 MOL         0.6285
-      8 O1          0.7052   -3.0041    4.0375 O.2       1 MOL        -0.4893
-      9 O2          1.8342   -0.9476    4.0403 O.3       1 MOL        -0.3659
-     10 H1          1.8990   -1.0598   -1.1948 H         1 MOL         0.1367
-     11 H2         -0.0004   -0.0007   -0.0000 H         1 MOL         0.1382
-     12 H3          3.7656   -2.0682    0.0905 H         1 MOL         0.1382
-     13 H4         -0.0336    0.0549    2.4746 H         1 MOL         0.1475
-     14 H5          3.7386   -2.0165    2.5657 H         1 MOL         0.1475
-     15 H6          1.2447   -1.9502    5.7155 H         1 MOL         0.0659
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    9 1
-     8    7    8 2
-     9    7    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    7   15 1
diff --git a/mol2files_sybyl/mobley_1079207.mol2 b/mol2files_sybyl/mobley_1079207.mol2
deleted file mode 100644
index 87a70d37..00000000
--- a/mol2files_sybyl/mobley_1079207.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-13_dichlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.1132
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1246
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.1246
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1211
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL         0.0243
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.0243
-      7 Cl1         4.2838   -2.2835   -0.1434 Cl        1 MOL        -0.0858
-      8 Cl2         1.9069   -0.6513    4.4196 Cl        1 MOL        -0.0858
-      9 H1          0.0002    0.0001   -0.0000 H         1 MOL         0.1429
-     10 H2          1.8835   -1.0950   -1.1608 H         1 MOL         0.1509
-     11 H3         -0.0028    0.2023    2.4601 H         1 MOL         0.1509
-     12 H4          3.8045   -1.8035    2.6291 H         1 MOL         0.1618
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
diff --git a/mol2files_sybyl/mobley_1139153.mol2 b/mol2files_sybyl/mobley_1139153.mol2
deleted file mode 100644
index 385f72e1..00000000
--- a/mol2files_sybyl/mobley_1139153.mol2
+++ /dev/null
@@ -1,59 +0,0 @@
-@<TRIPOS>MOLECULE
-224_trimethylpentane
-   26    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1431   -1.3722    1.8257 C.3       1 MOL        -0.0870
-      2 C2         -1.1166   -0.6952   -0.2133 C.3       1 MOL        -0.0870
-      3 C3         -2.9258   -4.7488    2.2767 C.3       1 MOL        -0.0835
-      4 C4         -2.1639   -2.7308    3.5511 C.3       1 MOL        -0.0835
-      5 C5         -0.4897   -4.3145    2.5936 C.3       1 MOL        -0.0835
-      6 C6         -1.7667   -2.8207    1.0369 C.3       1 MOL        -0.0628
-      7 C7         -1.2356   -1.3727    1.1556 C.3       1 MOL        -0.0624
-      8 C8         -1.8598   -3.6475    2.3520 C.3       1 MOL        -0.0516
-      9 H1          0.8651   -1.9624    1.2509 H         1 MOL         0.0319
-     10 H2          0.5329   -0.3525    1.9160 H         1 MOL         0.0319
-     11 H3          0.0842   -1.7944    2.8347 H         1 MOL         0.0319
-     12 H4         -0.4216   -1.2361   -0.8650 H         1 MOL         0.0319
-     13 H5         -0.7432    0.3291   -0.1048 H         1 MOL         0.0319
-     14 H6         -2.0797   -0.6382   -0.7255 H         1 MOL         0.0319
-     15 H7         -3.9353   -4.3311    2.2078 H         1 MOL         0.0326
-     16 H8         -2.9023   -5.3810    3.1719 H         1 MOL         0.0326
-     17 H9         -2.7623   -5.3990    1.4106 H         1 MOL         0.0326
-     18 H10        -2.1304   -3.2912    4.4927 H         1 MOL         0.0326
-     19 H11        -1.4318   -1.9188    3.6237 H         1 MOL         0.0326
-     20 H12        -3.1584   -2.2795    3.4801 H         1 MOL         0.0326
-     21 H13         0.3071   -3.5661    2.6723 H         1 MOL         0.0326
-     22 H14        -0.4890   -4.8985    3.5211 H         1 MOL         0.0326
-     23 H15        -0.2308   -4.9940    1.7736 H         1 MOL         0.0326
-     24 H16        -2.7538   -2.7992    0.5550 H         1 MOL         0.0367
-     25 H17        -1.1207   -3.3821    0.3471 H         1 MOL         0.0367
-     26 H18        -1.9013   -0.7694    1.7806 H         1 MOL         0.0429
-@<TRIPOS>BOND
-     1    1    7 1
-     2    2    7 1
-     3    3    8 1
-     4    4    8 1
-     5    5    8 1
-     6    6    7 1
-     7    6    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
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-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    3   17 1
-    17    4   18 1
-    18    4   19 1
-    19    4   20 1
-    20    5   21 1
-    21    5   22 1
-    22    5   23 1
-    23    6   24 1
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diff --git a/mol2files_sybyl/mobley_1160109.mol2 b/mol2files_sybyl/mobley_1160109.mol2
deleted file mode 100644
index c028a7d3..00000000
--- a/mol2files_sybyl/mobley_1160109.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_012
-   27    27     0     0     0
-SMALL
-USER_CHARGES
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-@<TRIPOS>ATOM
-      1 C1          0.9080    0.7080   -0.0010 C.2       1 MOL         0.5701
-      2 C2         -0.8140   -2.2040    2.8840 C.2       1 MOL        -0.2220
-      3 C3         -1.3900   -1.0550    2.5020 C.2       1 MOL        -0.1124
-      4 C4          0.4850    0.0700    1.3060 C.3       1 MOL        -0.1774
-      5 C5         -0.8620   -0.5070   -1.2700 C.3       1 MOL        -0.0714
-      6 C6         -1.2620   -1.2250    0.0200 C.3       1 MOL        -0.0774
-      7 C7          0.6130   -0.0970   -1.2620 C.3       1 MOL        -0.1637
-      8 C8         -0.9860   -0.3460    1.2460 C.3       1 MOL        -0.0225
-      9 C9         -2.4770   -0.4060    3.3070 C.3       1 MOL        -0.0619
-     10 C10         0.9640    0.6830   -2.5250 C.3       1 MOL        -0.0861
-     11 O1          1.5300    1.7690   -0.0160 O.2       1 MOL        -0.5291
-     12 H1         -1.1140   -2.7100    3.7960 H         1 MOL         0.1135
-     13 H2         -0.0290   -2.6650    2.2950 H         1 MOL         0.1135
-     14 H3          1.1420   -0.7890    1.4890 H         1 MOL         0.0717
-     15 H4          0.6450    0.7920    2.1150 H         1 MOL         0.0717
-     16 H5         -1.0610   -1.1650   -2.1250 H         1 MOL         0.0487
-     17 H6         -1.4980    0.3790   -1.3960 H         1 MOL         0.0487
-     18 H7         -2.3270   -1.4810   -0.0310 H         1 MOL         0.0482
-     19 H8         -0.7110   -2.1720    0.0960 H         1 MOL         0.0482
-     20 H9          1.2440   -0.9940   -1.2210 H         1 MOL         0.0687
-     21 H10        -1.6020    0.5590    1.1630 H         1 MOL         0.0587
-     22 H11        -2.0460    0.2870    4.0370 H         1 MOL         0.0437
-     23 H12        -3.1520    0.1540    2.6520 H         1 MOL         0.0437
-     24 H13        -3.0770   -1.1390    3.8570 H         1 MOL         0.0437
-     25 H14         0.3500    1.5800   -2.5900 H         1 MOL         0.0434
-     26 H15         0.7840    0.0650   -3.4040 H         1 MOL         0.0434
-     27 H16         2.0140    0.9710   -2.5030 H         1 MOL         0.0434
-@<TRIPOS>BOND
-     1    1    4 1
-     2    1    7 1
-     3    1   11 2
-     4    2    3 2
-     5    3    8 1
-     6    3    9 1
-     7    4    8 1
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-     9    5    7 1
-    10    6    8 1
-    11    7   10 1
-    12    2   12 1
-    13    2   13 1
-    14    4   14 1
-    15    4   15 1
-    16    5   16 1
-    17    5   17 1
-    18    6   18 1
-    19    6   19 1
-    20    7   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24    9   24 1
-    25   10   25 1
-    26   10   26 1
-    27   10   27 1
diff --git a/mol2files_sybyl/mobley_1178614.mol2 b/mol2files_sybyl/mobley_1178614.mol2
deleted file mode 100644
index b1aa5b19..00000000
--- a/mol2files_sybyl/mobley_1178614.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-2_chlorophenol
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0940
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1589
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1515
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0850
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.1372
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0711
-      7 O1          3.9570   -2.1349    2.6890 O.3       1 MOL        -0.4922
-      8 Cl1         1.8053   -0.9221    4.4035 Cl        1 MOL        -0.0965
-      9 H1          1.8989   -1.0591   -1.1949 H         1 MOL         0.1387
-     10 H2          0.0007    0.0019    0.0003 H         1 MOL         0.1395
-     11 H3          3.7625   -2.0670    0.0834 H         1 MOL         0.1553
-     12 H4         -0.0372    0.0588    2.4661 H         1 MOL         0.1477
-     13 H5          3.8734   -1.9056    3.6319 H         1 MOL         0.4307
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_1189457.mol2 b/mol2files_sybyl/mobley_1189457.mol2
deleted file mode 100644
index b60bff13..00000000
--- a/mol2files_sybyl/mobley_1189457.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-phenyl_methyl_sulfide
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1253
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1264
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1264
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1119
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1119
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0145
-      7 C7          1.7877    0.8469    4.7910 C.3       1 MOL        -0.0558
-      8 S1          1.8293   -0.9375    4.4617 S.3       1 MOL        -0.1995
-      9 H1          1.8979   -1.0618   -1.1946 H         1 MOL         0.1324
-     10 H2          0.0005    0.0004   -0.0006 H         1 MOL         0.1331
-     11 H3          3.7653   -2.0685    0.0904 H         1 MOL         0.1331
-     12 H4         -0.0393    0.0592    2.4630 H         1 MOL         0.1380
-     13 H5          3.7455   -2.0197    2.5544 H         1 MOL         0.1380
-     14 H6          0.8621    1.2758    4.3992 H         1 MOL         0.0657
-     15 H7          2.6385    1.3334    4.3076 H         1 MOL         0.0657
-     16 H8          1.8373    1.0269    5.8676 H         1 MOL         0.0657
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
diff --git a/mol2files_sybyl/mobley_1235151.mol2 b/mol2files_sybyl/mobley_1235151.mol2
deleted file mode 100644
index 3056b9f6..00000000
--- a/mol2files_sybyl/mobley_1235151.mol2
+++ /dev/null
@@ -1,45 +0,0 @@
-@<TRIPOS>MOLECULE
-1_nitropentane
-   19    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.3785   -0.7859    0.7064 C.3       1 MOL        -0.0918
-      2 C2          1.5222   -0.2153    1.5296 C.3       1 MOL        -0.0784
-      3 C3          2.6996    0.1938    0.6447 C.3       1 MOL        -0.0799
-      4 C4          3.8612    0.7357    1.4788 C.3       1 MOL        -0.0898
-      5 C5          5.0101    1.1785    0.5895 C.3       1 MOL        -0.0746
-      6 N1          6.0590    1.7461    1.4531 N.pl3     1 MOL         0.2282
-      7 O1          6.0254    2.9687    1.6778 O.3       1 MOL        -0.2111
-      8 O2          6.9051    0.9633    1.9200 O.2       1 MOL        -0.2111
-      9 H1         -0.4522   -1.0720    1.3592 H         1 MOL         0.0359
-     10 H2          0.0072   -0.0493   -0.0132 H         1 MOL         0.0359
-     11 H3          0.6983   -1.6753    0.1542 H         1 MOL         0.0359
-     12 H4          1.8480   -0.9650    2.2602 H         1 MOL         0.0413
-     13 H5          1.1611    0.6524    2.0939 H         1 MOL         0.0413
-     14 H6          2.3731    0.9583   -0.0710 H         1 MOL         0.0482
-     15 H7          3.0387   -0.6712    0.0615 H         1 MOL         0.0482
-     16 H8          4.2043   -0.0376    2.1782 H         1 MOL         0.0673
-     17 H9          3.5135    1.5786    2.0901 H         1 MOL         0.0673
-     18 H10         4.7211    1.9683   -0.1082 H         1 MOL         0.0935
-     19 H11         5.4685    0.3464    0.0496 H         1 MOL         0.0935
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    6    8 2
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
diff --git a/mol2files_sybyl/mobley_1244778.mol2 b/mol2files_sybyl/mobley_1244778.mol2
deleted file mode 100644
index 7d6c62f0..00000000
--- a/mol2files_sybyl/mobley_1244778.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-cycloheptanol
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2291   -1.5570   -1.4436 C.3       1 MOL        -0.0732
-      2 C2         -0.2458   -0.0787   -1.0669 C.3       1 MOL        -0.0732
-      3 C3         -0.9658   -1.9058   -2.7326 C.3       1 MOL        -0.0689
-      4 C4         -1.5322    0.6953   -1.3371 C.3       1 MOL        -0.0689
-      5 C5         -2.4546   -2.1564   -2.5084 C.3       1 MOL        -0.0974
-      6 C6         -2.8212   -0.0637   -1.0445 C.3       1 MOL        -0.0974
-      7 C7         -3.2963   -0.9140   -2.2236 C.3       1 MOL         0.1469
-      8 O1         -4.6304   -1.3402   -1.9321 O.3       1 MOL        -0.6060
-      9 H1          0.8208   -1.8612   -1.5439 H         1 MOL         0.0372
-     10 H2         -0.6303   -2.1507   -0.6127 H         1 MOL         0.0372
-     11 H3         -0.0002   -0.0003    0.0002 H         1 MOL         0.0372
-     12 H4          0.5706    0.4318   -1.5943 H         1 MOL         0.0372
-     13 H5         -0.8053   -1.1433   -3.5034 H         1 MOL         0.0387
-     14 H6         -0.5343   -2.8367   -3.1223 H         1 MOL         0.0387
-     15 H7         -1.5088    1.6013   -0.7177 H         1 MOL         0.0387
-     16 H8         -1.5362    1.0488   -2.3759 H         1 MOL         0.0387
-     17 H9         -2.8657   -2.6438   -3.4028 H         1 MOL         0.0463
-     18 H10        -2.5942   -2.8898   -1.7030 H         1 MOL         0.0463
-     19 H11        -2.7309   -0.6704   -0.1351 H         1 MOL         0.0463
-     20 H12        -3.6072    0.6711   -0.8230 H         1 MOL         0.0463
-     21 H13        -3.3545   -0.2961   -3.1269 H         1 MOL         0.0524
-     22 H14        -4.5994   -1.7457   -1.0533 H         1 MOL         0.3966
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    7 1
-     7    6    7 1
-     8    7    8 1
-     9    1    9 1
-    10    1   10 1
-    11    2   11 1
-    12    2   12 1
-    13    3   13 1
-    14    3   14 1
-    15    4   15 1
-    16    4   16 1
-    17    5   17 1
-    18    5   18 1
-    19    6   19 1
-    20    6   20 1
-    21    7   21 1
-    22    8   22 1
diff --git a/mol2files_sybyl/mobley_1261349.mol2 b/mol2files_sybyl/mobley_1261349.mol2
deleted file mode 100644
index 69b65b8c..00000000
--- a/mol2files_sybyl/mobley_1261349.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-22_dimethylpropane
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6138   -0.1246    0.8990 C.3       1 MOL        -0.0820
-      2 C2          1.1851    0.8592    2.3421 C.3       1 MOL        -0.0820
-      3 C3          1.1078   -1.6156    1.9474 C.3       1 MOL        -0.0820
-      4 C4         -0.6372   -0.5188    3.3750 C.3       1 MOL        -0.0820
-      5 C5          0.2605   -0.3499    2.1409 C.3       1 MOL        -0.0601
-      6 H1         -1.2320    0.7735    1.0077 H         1 MOL         0.0323
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0323
-      8 H3         -1.2859   -0.9732    0.7288 H         1 MOL         0.0323
-      9 H4          1.8230    0.7275    3.2233 H         1 MOL         0.0323
-     10 H5          0.6080    1.7801    2.4830 H         1 MOL         0.0323
-     11 H6          1.8397    1.0055    1.4756 H         1 MOL         0.0323
-     12 H7          0.4743   -2.4976    1.8003 H         1 MOL         0.0323
-     13 H8          1.7610   -1.5248    1.0723 H         1 MOL         0.0323
-     14 H9          1.7435   -1.8036    2.8198 H         1 MOL         0.0323
-     15 H10        -1.2562    0.3705    3.5391 H         1 MOL         0.0323
-     16 H11        -0.0404   -0.6810    4.2795 H         1 MOL         0.0323
-     17 H12        -1.3098   -1.3765    3.2610 H         1 MOL         0.0323
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    5 1
-     3    3    5 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    4   17 1
diff --git a/mol2files_sybyl/mobley_1278715.mol2 b/mol2files_sybyl/mobley_1278715.mol2
deleted file mode 100644
index 6e376877..00000000
--- a/mol2files_sybyl/mobley_1278715.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-hexachloroethane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4110    0.7270    1.3110 C.3       1 MOL         0.2217
-      2 C2          0.0000    0.0000    0.0000 C.3       1 MOL         0.2217
-      3 Cl1        -1.3720   -0.3460    2.4000 Cl        1 MOL        -0.0740
-      4 Cl2         1.0270    1.2810    2.2510 Cl        1 MOL        -0.0735
-      5 Cl3        -1.4210    2.1860    0.9810 Cl        1 MOL        -0.0742
-      6 Cl4        -1.4380   -0.5540   -0.9400 Cl        1 MOL        -0.0735
-      7 Cl5         1.0100   -1.4590    0.3310 Cl        1 MOL        -0.0742
-      8 Cl6         0.9610    1.0730   -1.0890 Cl        1 MOL        -0.0740
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
-     5    2    6 1
-     6    2    7 1
-     7    2    8 1
diff --git a/mol2files_sybyl/mobley_1323538.mol2 b/mol2files_sybyl/mobley_1323538.mol2
deleted file mode 100644
index d806608d..00000000
--- a/mol2files_sybyl/mobley_1323538.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-res
-   26    25     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 O4         -0.7140    2.0810    1.2330 O.2       1 MOL     -0.802900
-      2 P1         -0.0040    1.5980   -0.0140 P.3       1 MOL      1.592300
-      3 O1          0.1020   -0.0330   -0.1350 O.3       1 MOL     -0.571800
-      4 C1         -1.1000   -0.7810   -0.0240 C.3       1 MOL      0.166300
-      5 H11        -1.4700   -0.6740    0.9930 H         1 MOL      0.055500
-      6 H12        -1.8390   -0.3870   -0.7330 H         1 MOL      0.035500
-      7 C4         -0.7990   -2.2340   -0.3330 C.3       1 MOL     -0.097000
-      8 H41        -1.6950   -2.8390   -0.2410 H         1 MOL      0.045600
-      9 H42        -0.0440   -2.6290    0.3350 H         1 MOL      0.049100
-     10 H43        -0.4040   -2.3430   -1.3400 H         1 MOL      0.049500
-     11 O2          1.5430    2.0670   -0.1580 O.3       1 MOL     -0.571700
-     12 C2          1.8130    3.4810   -0.0360 C.3       1 MOL      0.167200
-     13 H21         1.2020    4.0340   -0.7280 H         1 MOL      0.036900
-     14 H22         1.5930    3.8050    0.9880 H         1 MOL      0.054200
-     15 C5          3.2740    3.7160   -0.3370 C.3       1 MOL     -0.097200
-     16 H51         3.5380    3.3710   -1.3420 H         1 MOL      0.050200
-     17 H52         3.9140    3.1670    0.3480 H         1 MOL      0.048500
-     18 H53         3.5240    4.7720   -0.2620 H         1 MOL      0.045600
-     19 O3         -0.6890    2.0790   -1.4190 O.3       1 MOL     -0.558900
-     20 C3         -0.1080    1.6710   -2.6630 C.3       1 MOL      0.163100
-     21 H31         0.9200    2.0360   -2.7350 H         1 MOL      0.046300
-     22 H32        -0.0890    0.5810   -2.7100 H         1 MOL      0.045900
-     23 C6         -0.9320    2.2150   -3.7980 C.3       1 MOL     -0.096500
-     24 H61        -0.9640    3.3220   -3.7400 H         1 MOL      0.050500
-     25 H62        -1.9870    1.8700   -3.7300 H         1 MOL      0.050400
-     26 H63        -0.5190    1.9650   -4.7730 H         1 MOL      0.043200
-@<TRIPOS>BOND
-     1    1    2 2   
-     2    2    3 1   
-     3    2   11 1   
-     4    2   19 1   
-     5    3    4 1   
-     6    4    5 1   
-     7    4    6 1   
-     8    4    7 1   
-     9    7    8 1   
-    10    7    9 1   
-    11    7   10 1   
-    12   11   12 1   
-    13   12   13 1   
-    14   12   14 1   
-    15   12   15 1   
-    16   15   16 1   
-    17   15   17 1   
-    18   15   18 1   
-    19   19   20 1   
-    20   20   21 1   
-    21   20   22 1   
-    22   20   23 1   
-    23   23   24 1   
-    24   23   25 1   
-    25   23   26 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 res         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_1328465.mol2 b/mol2files_sybyl/mobley_1328465.mol2
deleted file mode 100644
index c5225975..00000000
--- a/mol2files_sybyl/mobley_1328465.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-112_trichloroethane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.3098   -0.9813    0.3742 C.3       1 MOL         0.0130
-      2 C2          0.3109   -2.0958   -0.4640 C.3       1 MOL         0.1388
-      3 Cl1        -2.0927   -1.0020    0.3817 Cl        1 MOL        -0.1541
-      4 Cl2        -0.1403   -1.9651   -2.1822 Cl        1 MOL        -0.1408
-      5 Cl3        -0.1100   -3.7101    0.1605 Cl        1 MOL        -0.1408
-      6 H1          0.0182   -1.0557    1.4163 H         1 MOL         0.0886
-      7 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0886
-      8 H3          1.4010   -2.0167   -0.4190 H         1 MOL         0.1066
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    2    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
diff --git a/mol2files_sybyl/mobley_1328936.mol2 b/mol2files_sybyl/mobley_1328936.mol2
deleted file mode 100644
index 52b66758..00000000
--- a/mol2files_sybyl/mobley_1328936.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_p_nitrobenzoate
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0808
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0808
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.0889
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.0889
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.0955
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.1403
-      7 C7          1.9062   -1.0665   -1.5589 C.2       1 MOL         0.6386
-      8 C8          3.1650   -1.7814   -3.4554 C.3       1 MOL         0.1307
-      9 N1          1.8315   -0.9342    4.1028 N.pl3     1 MOL         0.3077
-     10 O1          1.0203   -0.5917   -2.2819 O.2       1 MOL        -0.5273
-     11 O2          0.8613   -0.3922    4.6856 O.3       1 MOL        -0.1975
-     12 O3          2.7860   -1.4467    4.7362 O.2       1 MOL        -0.1975
-     13 O4          3.0293   -1.6875   -2.0333 O.3       1 MOL        -0.4371
-     14 H1         -0.0054    0.0042    0.0093 H         1 MOL         0.1721
-     15 H2          3.7740   -2.0650    0.1074 H         1 MOL         0.1721
-     16 H3         -0.0401    0.0611    2.4678 H         1 MOL         0.1743
-     17 H4          3.7443   -2.0061    2.5669 H         1 MOL         0.1743
-     18 H5          4.0611   -2.3570   -3.6995 H         1 MOL         0.0549
-     19 H6          3.2360   -0.7779   -3.8826 H         1 MOL         0.0549
-     20 H7          2.2870   -2.2877   -3.8636 H         1 MOL         0.0549
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    9 1
-     9    7   10 2
-    10    7   13 1
-    11    8   13 1
-    12    9   11 1
-    13    9   12 2
-    14    1   14 1
-    15    2   15 1
-    16    3   16 1
-    17    4   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
diff --git a/mol2files_sybyl/mobley_1352110.mol2 b/mol2files_sybyl/mobley_1352110.mol2
deleted file mode 100644
index 9dfa04b2..00000000
--- a/mol2files_sybyl/mobley_1352110.mol2
+++ /dev/null
@@ -1,75 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08044_AM1BCC_v1_0
-   34    33     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.8340   -1.4538    2.5987 C.2       1 MOL         0.6839
-      2 C2         -5.2763    2.2909    2.7123 C.3       1 MOL        -0.0897
-      3 C3         -0.3797   -4.2945    6.9828 C.3       1 MOL        -0.0951
-      4 C4          0.4584   -0.1390   -0.0857 C.3       1 MOL        -0.1094
-      5 C5         -3.7562    2.2754    2.6878 C.3       1 MOL        -0.0765
-      6 C6         -0.8176   -2.9417    6.4404 C.3       1 MOL        -0.0712
-      7 C7         -3.2176    0.9230    2.2232 C.3       1 MOL        -0.1019
-      8 C8         -0.9424   -0.5609    0.3300 C.3       1 MOL         0.0928
-      9 C9         -1.6877    0.9142    2.1975 C.3       1 MOL         0.0921
-     10 C10        -0.6238   -2.8669    4.9279 C.3       1 MOL        -0.0116
-     11 N1         -1.1584   -0.3849    1.7647 N.am      1 MOL        -0.4607
-     12 O1         -0.3524   -2.5037    2.1860 O.2       1 MOL        -0.6080
-     13 S1         -1.1572   -1.2418    4.3157 S.3       1 MOL        -0.2700
-     14 H1         -5.6652    1.5313    3.3980 H         1 MOL         0.0340
-     15 H2         -5.6406    3.2677    3.0457 H         1 MOL         0.0340
-     16 H3         -5.6867    2.0973    1.7160 H         1 MOL         0.0340
-     17 H4         -0.9619   -5.1047    6.5321 H         1 MOL         0.0369
-     18 H5          0.6799   -4.4756    6.7762 H         1 MOL         0.0369
-     19 H6         -0.5257   -4.3332    8.0669 H         1 MOL         0.0369
-     20 H7          0.6368    0.9167    0.1427 H         1 MOL         0.0410
-     21 H8          1.2193   -0.7266    0.4384 H         1 MOL         0.0410
-     22 H9          0.5952   -0.2838   -1.1617 H         1 MOL         0.0410
-     23 H10        -3.3990    3.0678    2.0200 H         1 MOL         0.0391
-     24 H11        -3.3782    2.5016    3.6917 H         1 MOL         0.0391
-     25 H12        -0.2351   -2.1581    6.9400 H         1 MOL         0.0501
-     26 H13        -1.8719   -2.7842    6.6985 H         1 MOL         0.0501
-     27 H14        -3.5886    0.1315    2.8849 H         1 MOL         0.0506
-     28 H15        -3.6045    0.6966    1.2220 H         1 MOL         0.0506
-     29 H16        -1.0950   -1.6126    0.0621 H         1 MOL         0.0584
-     30 H17        -1.6934    0.0188   -0.2180 H         1 MOL         0.0584
-     31 H18        -1.2881    1.1758    3.1818 H         1 MOL         0.0582
-     32 H19        -1.3173    1.6823    1.5078 H         1 MOL         0.0582
-     33 H20         0.4319   -3.0179    4.6785 H         1 MOL         0.0885
-     34 H21        -1.2130   -3.6486    4.4364 H         1 MOL         0.0885
-@<TRIPOS>BOND
-     1    1   11 am
-     2    1   12 2
-     3    1   13 1
-     4    2    5 1
-     5    3    6 1
-     6    4    8 1
-     7    5    7 1
-     8    6   10 1
-     9    7    9 1
-    10    8   11 1
-    11    9   11 1
-    12   10   13 1
-    13    2   14 1
-    14    2   15 1
-    15    2   16 1
-    16    3   17 1
-    17    3   18 1
-    18    3   19 1
-    19    4   20 1
-    20    4   21 1
-    21    4   22 1
-    22    5   23 1
-    23    5   24 1
-    24    6   25 1
-    25    6   26 1
-    26    7   27 1
-    27    7   28 1
-    28    8   29 1
-    29    8   30 1
-    30    9   31 1
-    31    9   32 1
-    32   10   33 1
-    33   10   34 1
diff --git a/mol2files_sybyl/mobley_1363784.mol2 b/mol2files_sybyl/mobley_1363784.mol2
deleted file mode 100644
index 9f894407..00000000
--- a/mol2files_sybyl/mobley_1363784.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-35_dimethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.6140   -0.1639    1.4246 C.ar      1 MOL        -0.0987
-      2 C2         -0.4936   -1.2317    1.6986 C.ar      1 MOL         0.3870
-      3 C3          1.1127   -1.5150    3.3168 C.ar      1 MOL         0.3870
-      4 C4          0.3360   -0.4209    0.9405 C.ar      1 MOL        -0.1777
-      5 C5          2.0175   -0.7175    2.6347 C.ar      1 MOL        -0.1777
-      6 C6         -0.1257    0.1566   -0.3501 C.3       1 MOL        -0.0567
-      7 C7          3.3777   -0.4616    3.1794 C.3       1 MOL        -0.0567
-      8 N1         -0.1369   -1.7872    2.8784 N.ar      1 MOL        -0.6595
-      9 H1          2.2950    0.4677    0.8589 H         1 MOL         0.1371
-     10 H2         -1.5016   -1.4672    1.3716 H         1 MOL         0.0208
-     11 H3          1.3713   -1.9738    4.2662 H         1 MOL         0.0208
-     12 H4         -0.6329   -0.6070   -0.9550 H         1 MOL         0.0458
-     13 H5         -0.8242    0.9902   -0.1910 H         1 MOL         0.0458
-     14 H6          0.7143    0.5577   -0.9349 H         1 MOL         0.0458
-     15 H7          3.4345    0.5431    3.6194 H         1 MOL         0.0458
-     16 H8          3.6448   -1.1931    3.9551 H         1 MOL         0.0458
-     17 H9          4.1457   -0.5390    2.3967 H         1 MOL         0.0458
-@<TRIPOS>BOND
-     1    1    4 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    8 ar
-     5    3    5 ar
-     6    3    8 ar
-     7    4    6 1
-     8    5    7 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_1396156.mol2 b/mol2files_sybyl/mobley_1396156.mol2
deleted file mode 100644
index 5e3a68ad..00000000
--- a/mol2files_sybyl/mobley_1396156.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-pentachloronitrobenzene
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL        -0.1455
-      2 C2          0.8070   -0.4630    0.5610 C.ar      1 MOL         0.0615
-      3 C3          2.9210   -1.6310    0.6080 C.ar      1 MOL         0.0616
-      4 C4          0.7640   -0.4840    1.9550 C.ar      1 MOL         0.0156
-      5 C5          2.8780   -1.6520    2.0020 C.ar      1 MOL         0.0156
-      6 C6          1.8000   -1.0790    2.6760 C.ar      1 MOL         0.0490
-      7 N1          1.9290   -1.0150   -1.5410 N.pl3     1 MOL         0.6196
-      8 O1          1.4170   -1.9670   -2.1700 O.2       1 MOL        -0.3182
-      9 O2          2.4770   -0.0460   -2.1090 O.2       1 MOL        -0.3182
-     10 Cl1        -0.4770    0.2750   -0.3570 Cl        1 MOL        -0.0042
-     11 Cl2         4.2590   -2.3440   -0.2510 Cl        1 MOL        -0.0047
-     12 Cl3        -0.5870    0.2320    2.7920 Cl        1 MOL        -0.0111
-     13 Cl4         4.1740   -2.3970    2.8990 Cl        1 MOL        -0.0106
-     14 Cl5         1.7470   -1.1030    4.4180 Cl        1 MOL        -0.0104
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    1    7 1
-     4    2    4 ar
-     5    2   10 1
-     6    3    5 ar
-     7    3   11 1
-     8    4    6 ar
-     9    4   12 1
-    10    5    6 ar
-    11    5   13 1
-    12    6   14 1
-    13    7    8 2
-    14    7    9 2
diff --git a/mol2files_sybyl/mobley_1417007.mol2 b/mol2files_sybyl/mobley_1417007.mol2
deleted file mode 100644
index e5b2cfe9..00000000
--- a/mol2files_sybyl/mobley_1417007.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08014_AM1BCC_v1_0
-   24    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.6307   -1.0365   -0.8217 C.2       1 MOL        -0.1726
-      2 C2          0.8153   -0.6633    0.1852 C.2       1 MOL        -0.1726
-      3 C3          3.6384   -3.6696    1.1701 C.2       1 MOL         0.7049
-      4 C4          2.5078   -2.7600    2.9564 C.2       1 MOL         0.7049
-      5 C5          2.7253   -2.0727   -0.6743 C.3       1 MOL        -0.0289
-      6 C6          0.9402   -1.1827    1.6022 C.3       1 MOL        -0.0289
-      7 C7          2.5187   -2.8383    0.6168 C.3       1 MOL        -0.1390
-      8 C8          2.2798   -1.8715    1.7675 C.3       1 MOL        -0.1390
-      9 C9          3.2753   -6.2381    3.6094 C.3       1 MOL         0.2385
-     10 N1          3.4075   -3.7240    2.5339 N.am      1 MOL        -0.4652
-     11 O1          4.5121   -4.2129    0.5167 O.2       1 MOL        -0.5272
-     12 O2          2.0437   -2.5825    4.0701 O.2       1 MOL        -0.5272
-     13 S1          4.2772   -4.7118    3.5964 S.3       1 MOL         0.0949
-     14 Cl1         4.0236   -7.4067    4.7458 Cl        1 MOL        -0.0950
-     15 Cl2         1.6015   -5.9265    4.1512 Cl        1 MOL        -0.0950
-     16 Cl3         3.2166   -6.9954    1.9913 Cl        1 MOL        -0.0950
-     17 H1          1.5008   -0.5948   -1.8079 H         1 MOL         0.1349
-     18 H2          0.0292    0.0652   -0.0043 H         1 MOL         0.1349
-     19 H3          2.6933   -2.7650   -1.5231 H         1 MOL         0.0694
-     20 H4          3.7035   -1.5791   -0.6983 H         1 MOL         0.0694
-     21 H5          0.8644   -0.3478    2.3080 H         1 MOL         0.0694
-     22 H6          0.1085   -1.8631    1.8182 H         1 MOL         0.0694
-     23 H7          1.6623   -3.5211    0.4982 H         1 MOL         0.0975
-     24 H8          3.0750   -1.1099    1.8029 H         1 MOL         0.0975
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    5 1
-     3    2    6 1
-     4    3    7 1
-     5    3   10 am
-     6    3   11 2
-     7    4    8 1
-     8    4   10 am
-     9    4   12 2
-    10    5    7 1
-    11    6    8 1
-    12    7    8 1
-    13    9   13 1
-    14    9   14 1
-    15    9   15 1
-    16    9   16 1
-    17   10   13 1
-    18    1   17 1
-    19    2   18 1
-    20    5   19 1
-    21    5   20 1
-    22    6   21 1
-    23    6   22 1
-    24    7   23 1
-    25    8   24 1
diff --git a/mol2files_sybyl/mobley_1424265.mol2 b/mol2files_sybyl/mobley_1424265.mol2
deleted file mode 100644
index 1dafd7e5..00000000
--- a/mol2files_sybyl/mobley_1424265.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-m_xylene
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.1235
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1352
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.1352
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1315
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL        -0.0643
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL        -0.0643
-      7 C7          4.1091   -2.1808   -0.0358 C.3       1 MOL        -0.0602
-      8 C8          1.9062   -0.6713    4.1907 C.3       1 MOL        -0.0602
-      9 H1         -0.0002   -0.0005    0.0000 H         1 MOL         0.1294
-     10 H2          1.8884   -1.0964   -1.1602 H         1 MOL         0.1299
-     11 H3         -0.0005    0.2005    2.4647 H         1 MOL         0.1299
-     12 H4          3.8041   -1.8044    2.6283 H         1 MOL         0.1300
-     13 H5          4.8781   -2.4787    0.6874 H         1 MOL         0.0425
-     14 H6          3.7793   -3.0746   -0.5810 H         1 MOL         0.0425
-     15 H7          4.5671   -1.5095   -0.7740 H         1 MOL         0.0425
-     16 H8          2.8209   -0.1720    4.5329 H         1 MOL         0.0425
-     17 H9          1.0418   -0.0952    4.5457 H         1 MOL         0.0425
-     18 H10         1.8484   -1.6578    4.6690 H         1 MOL         0.0425
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
diff --git a/mol2files_sybyl/mobley_1449384.mol2 b/mol2files_sybyl/mobley_1449384.mol2
deleted file mode 100644
index b29c35a5..00000000
--- a/mol2files_sybyl/mobley_1449384.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-4_isopropyltoluene@0
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.3674    0.0952    0.5565 C.ar      1 MOL        -0.1295
-      2 C2          2.3697   -2.0952    0.6092 C.ar      1 MOL        -0.1295
-      3 C3          1.4200    0.1529    1.9518 C.ar      1 MOL        -0.1229
-      4 C4          2.4224   -2.0376    2.0046 C.ar      1 MOL        -0.1229
-      5 C5          1.8301   -1.0346   -0.1255 C.ar      1 MOL        -0.0709
-      6 C6          1.9461   -0.9136    2.6948 C.ar      1 MOL        -0.0682
-      7 C7          1.8049   -1.0823   -1.6232 C.3       1 MOL        -0.0594
-      8 C8          3.4321   -0.8631    4.7298 C.3       1 MOL        -0.0848
-      9 C9          1.1495   -1.9251    4.8623 C.3       1 MOL        -0.0848
-     10 C10         1.9932   -0.8274    4.2089 C.3       1 MOL         0.0925
-     11 H1          0.9609    0.9406    0.0067 H         1 MOL         0.1296
-     12 H2          2.7534   -2.9765    0.1010 H         1 MOL         0.1296
-     13 H3          1.0475    1.0430    2.4532 H         1 MOL         0.1305
-     14 H4          2.8433   -2.8810    2.5463 H         1 MOL         0.1305
-     15 H5          1.6930   -2.1116   -1.9798 H         1 MOL         0.0423
-     16 H6          0.9598   -0.5088   -2.0184 H         1 MOL         0.0423
-     17 H7          2.7336   -0.6672   -2.0267 H         1 MOL         0.0423
-     18 H8          3.9223   -1.8189    4.5149 H         1 MOL         0.0142
-     19 H9          3.4522   -0.7160    5.8151 H         1 MOL         0.0142
-     20 H10         4.0336   -0.0694    4.2728 H         1 MOL         0.0142
-     21 H11         0.1163   -1.8931    4.4990 H         1 MOL         0.0142
-     22 H12         1.1264   -1.7964    5.9499 H         1 MOL         0.0142
-     23 H13         1.5456   -2.9251    4.6547 H         1 MOL         0.0142
-     24 H14         1.5629    0.1347    4.5176 H         1 MOL         0.0483
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    1   11 1
-     4    2    4 ar
-     5    2    5 ar
-     6    2   12 1
-     7    3    6 ar
-     8    3   13 1
-     9    4    6 ar
-    10    4   14 1
-    11    5    7 1
-    12    6   10 1
-    13    7   15 1
-    14    7   16 1
-    15    7   17 1
-    16    8   10 1
-    17    8   18 1
-    18    8   19 1
-    19    8   20 1
-    20    9   10 1
-    21    9   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
diff --git a/mol2files_sybyl/mobley_1502181.mol2 b/mol2files_sybyl/mobley_1502181.mol2
deleted file mode 100644
index d0303c8a..00000000
--- a/mol2files_sybyl/mobley_1502181.mol2
+++ /dev/null
@@ -1,63 +0,0 @@
-@<TRIPOS>MOLECULE
-nonan_2_one
-   28    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.0326   -2.5792    0.1205 C.2       1 MOL         0.5592
-      2 C2          2.2867   -3.2378   -1.2101 C.3       1 MOL        -0.2005
-      3 C3          3.5737    4.5334    5.2229 C.3       1 MOL        -0.0895
-      4 C4          2.6298   -1.2050    0.3478 C.3       1 MOL        -0.1784
-      5 C5          2.9873    3.1479    5.0042 C.3       1 MOL        -0.0785
-      6 C6          2.3683   -0.6660    1.7508 C.3       1 MOL        -0.0697
-      7 C7          3.2702    2.6364    3.5920 C.3       1 MOL        -0.0769
-      8 C8          2.9612    0.7296    1.9633 C.3       1 MOL        -0.0799
-      9 C9          2.7075    1.2289    3.3872 C.3       1 MOL        -0.0749
-     10 O1          1.3756   -3.1425    0.9962 O.2       1 MOL        -0.5289
-     11 H1          1.6368   -4.1112   -1.3156 H         1 MOL         0.0618
-     12 H2          3.3284   -3.5603   -1.2727 H         1 MOL         0.0618
-     13 H3          2.0579   -2.5385   -2.0181 H         1 MOL         0.0618
-     14 H4          3.1440    5.2562    4.5221 H         1 MOL         0.0314
-     15 H5          4.6599    4.5260    5.0865 H         1 MOL         0.0314
-     16 H6          3.3615    4.8785    6.2397 H         1 MOL         0.0314
-     17 H7          2.2261   -0.5205   -0.4073 H         1 MOL         0.0627
-     18 H8          3.7082   -1.2747    0.1656 H         1 MOL         0.0627
-     19 H9          3.4116    2.4574    5.7423 H         1 MOL         0.0380
-     20 H10         1.9055    3.1838    5.1777 H         1 MOL         0.0380
-     21 H11         2.8132   -1.3587    2.4757 H         1 MOL         0.0480
-     22 H12         1.2916   -0.6431    1.9548 H         1 MOL         0.0480
-     23 H13         2.8264    3.3199    2.8578 H         1 MOL         0.0389
-     24 H14         4.3524    2.6291    3.4138 H         1 MOL         0.0389
-     25 H15         2.5217    1.4352    1.2486 H         1 MOL         0.0441
-     26 H16         4.0407    0.7031    1.7709 H         1 MOL         0.0441
-     27 H17         3.1696    0.5409    4.1055 H         1 MOL         0.0375
-     28 H18         1.6294    1.2311    3.5888 H         1 MOL         0.0375
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    4 1
-     3    1   10 2
-     4    3    5 1
-     5    4    6 1
-     6    5    7 1
-     7    6    8 1
-     8    7    9 1
-     9    8    9 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    6   22 1
-    22    7   23 1
-    23    7   24 1
-    24    8   25 1
-    25    8   26 1
-    26    9   27 1
-    27    9   28 1
diff --git a/mol2files_sybyl/mobley_1520842.mol2 b/mol2files_sybyl/mobley_1520842.mol2
deleted file mode 100644
index 8836caf5..00000000
--- a/mol2files_sybyl/mobley_1520842.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-4_methylpyridine
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1834   -0.3460    1.0107 C.ar      1 MOL        -0.2492
-      2 C2          1.5263   -0.4068    3.0052 C.ar      1 MOL        -0.2492
-      3 C3         -0.7036   -1.1995    1.6468 C.ar      1 MOL         0.3959
-      4 C4          0.5791   -1.2576    3.5520 C.ar      1 MOL         0.3959
-      5 C5          1.3172    0.0532    1.7098 C.ar      1 MOL        -0.0289
-      6 C6          2.3048    0.9706    1.0728 C.3       1 MOL        -0.0678
-      7 N1         -0.5344   -1.6671    2.9040 N.ar      1 MOL        -0.6691
-      8 H1         -0.0078   -0.0051   -0.0010 H         1 MOL         0.1421
-      9 H2          2.4005   -0.1139    3.5765 H         1 MOL         0.1421
-     10 H3         -1.6029   -1.5408    1.1447 H         1 MOL         0.0207
-     11 H4          0.6956   -1.6444    4.5591 H         1 MOL         0.0207
-     12 H5          3.3264    0.6049    1.2350 H         1 MOL         0.0489
-     13 H6          2.1329    1.0534   -0.0084 H         1 MOL         0.0489
-     14 H7          2.2296    1.9857    1.4845 H         1 MOL         0.0489
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    7 ar
-     6    4    7 ar
-     7    5    6 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
diff --git a/mol2files_sybyl/mobley_1527293.mol2 b/mol2files_sybyl/mobley_1527293.mol2
deleted file mode 100644
index af04e624..00000000
--- a/mol2files_sybyl/mobley_1527293.mol2
+++ /dev/null
@@ -1,71 +0,0 @@
-@<TRIPOS>MOLECULE
-flurbiprofen
-   31    32     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1130 C.ar      1 MOL        -0.1217
-      2 C2          1.8400    0.1610    0.6020 C.ar      1 MOL        -0.1331
-      3 C3          1.8870   -2.2550    0.5670 C.ar      1 MOL        -0.1301
-      4 C4          1.7980    0.1400    1.9960 C.ar      1 MOL        -0.1145
-      5 C5          1.8440   -2.2760    1.9610 C.ar      1 MOL        -0.1055
-      6 C6          0.6750   -0.5260    4.7900 C.ar      1 MOL        -0.1020
-      7 C7          0.6270   -0.5450    6.1840 C.ar      1 MOL        -0.1317
-      8 C8          2.7410   -1.7140    6.2410 C.ar      1 MOL        -0.1540
-      9 C9          1.8000   -1.0790    2.6760 C.ar      1 MOL        -0.0456
-     10 C10         1.7550   -1.1010    4.1220 C.ar      1 MOL        -0.0575
-     11 C11         1.6600   -1.1390    6.9100 C.ar      1 MOL        -0.0675
-     12 C12         2.7890   -1.6940    4.8470 C.ar      1 MOL         0.1368
-     13 C13         1.5430   -2.5810    8.9680 C.2       1 MOL         0.6396
-     14 C14         2.7760   -0.4040    9.0700 C.3       1 MOL        -0.0918
-     15 C15         1.6100   -1.1590    8.4000 C.3       1 MOL        -0.0583
-     16 O1          1.5540   -3.5980    8.2870 O.2       1 MOL        -0.5474
-     17 O2          1.4600   -2.6100   10.3250 O.3       1 MOL        -0.6053
-     18 F1          3.8340   -2.2510    4.2180 F         1 MOL        -0.1336
-     19 H1          1.9180   -1.0200   -1.1980 H         1 MOL         0.1328
-     20 H2          1.8390    1.1090    0.0730 H         1 MOL         0.1323
-     21 H3          1.9210   -3.1860    0.0100 H         1 MOL         0.1346
-     22 H4          1.7640    1.0810    2.5400 H         1 MOL         0.1336
-     23 H5          1.8470   -3.2330    2.4770 H         1 MOL         0.1421
-     24 H6         -0.1380   -0.0580    4.2400 H         1 MOL         0.1437
-     25 H7         -0.2190   -0.0950    6.6970 H         1 MOL         0.1391
-     26 H8          3.5510   -2.1780    6.7970 H         1 MOL         0.1708
-     27 H9          3.7460   -0.8360    8.7970 H         1 MOL         0.0599
-     28 H10         2.7740    0.6500    8.7720 H         1 MOL         0.0531
-     29 H11         2.7110   -0.4420   10.1630 H         1 MOL         0.0469
-     30 H12         0.6800   -0.6560    8.7320 H         1 MOL         0.0892
-     31 H13         1.4090   -3.5050   10.7230 H         1 MOL         0.4451
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    9 ar
-     6    5    9 ar
-     7    6    7 ar
-     8    6   10 ar
-     9    7   11 ar
-    10    8   11 ar
-    11    8   12 ar
-    12    9   10 1
-    13   10   12 ar
-    14   11   15 1
-    15   12   18 1
-    16   13   15 1
-    17   13   16 2
-    18   13   17 1
-    19   14   15 1
-    20    1   19 1
-    21    2   20 1
-    22    3   21 1
-    23    4   22 1
-    24    5   23 1
-    25    6   24 1
-    26    7   25 1
-    27    8   26 1
-    28   14   27 1
-    29   14   28 1
-    30   14   29 1
-    31   15   30 1
-    32   17   31 1
diff --git a/mol2files_sybyl/mobley_1571523.mol2 b/mol2files_sybyl/mobley_1571523.mol2
deleted file mode 100644
index ec255aec..00000000
--- a/mol2files_sybyl/mobley_1571523.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-23_dimethylphenol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8159   -0.4438    0.5629 C.ar      1 MOL        -0.0938
-      2 C2          1.8852   -1.0364   -0.1086 C.ar      1 MOL        -0.1613
-      3 C3          0.7945   -0.4211    1.9574 C.ar      1 MOL        -0.2148
-      4 C4          2.9331   -1.6064    0.6143 C.ar      1 MOL        -0.0383
-      5 C5          2.9117   -1.5837    2.0089 C.ar      1 MOL        -0.0907
-      6 C6          1.8424   -0.9911    2.6804 C.ar      1 MOL         0.1259
-      7 C7          4.0662   -2.2347   -0.1287 C.3       1 MOL        -0.0616
-      8 C8          4.0323   -2.1935    2.7890 C.3       1 MOL        -0.0522
-      9 O1          1.8038   -0.9591    4.0421 O.3       1 MOL        -0.5019
-     10 H1         -0.0003    0.0000   -0.0000 H         1 MOL         0.1316
-     11 H2          1.8931   -1.0492   -1.1955 H         1 MOL         0.1324
-     12 H3         -0.0410    0.0432    2.4738 H         1 MOL         0.1316
-     13 H4          4.8418   -2.5664    0.5712 H         1 MOL         0.0449
-     14 H5          3.7269   -3.1005   -0.7106 H         1 MOL         0.0449
-     15 H6          4.5144   -1.5286   -0.8387 H         1 MOL         0.0449
-     16 H7          4.5386   -1.4268    3.3855 H         1 MOL         0.0467
-     17 H8          3.6639   -2.9761    3.4626 H         1 MOL         0.0467
-     18 H9          4.7666   -2.6626    2.1235 H         1 MOL         0.0467
-     19 H10         1.1485   -0.2945    4.3214 H         1 MOL         0.4184
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_1615431.mol2 b/mol2files_sybyl/mobley_1615431.mol2
deleted file mode 100644
index 55694ff2..00000000
--- a/mol2files_sybyl/mobley_1615431.mol2
+++ /dev/null
@@ -1,49 +0,0 @@
-@<TRIPOS>MOLECULE
-diisopropyl_ether
-   21    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2247   -0.0420    1.7545 C.3       1 MOL        -0.1042
-      2 C2          2.1168    0.4790    0.1733 C.3       1 MOL        -0.1042
-      3 C3          1.5259    4.4509    0.6852 C.3       1 MOL        -0.1042
-      4 C4          1.5304    3.5647    3.0445 C.3       1 MOL        -0.1042
-      5 C5          1.3532    0.9191    1.4130 C.3       1 MOL         0.1410
-      6 C6          1.7303    3.2332    1.5735 C.3       1 MOL         0.1410
-      7 O1          0.8123    2.2184    1.1940 O.3       1 MOL        -0.4254
-      8 H1          0.6070   -1.0468    1.9586 H         1 MOL         0.0411
-      9 H2         -0.3221    0.3102    2.6357 H         1 MOL         0.0411
-     10 H3         -0.5024   -0.1029    0.9372 H         1 MOL         0.0411
-     11 H4          2.5713   -0.5062    0.3155 H         1 MOL         0.0411
-     12 H5          2.9081    1.1987   -0.0624 H         1 MOL         0.0411
-     13 H6          1.4583    0.4381   -0.7014 H         1 MOL         0.0411
-     14 H7          2.2378    5.2450    0.9299 H         1 MOL         0.0411
-     15 H8          1.6527    4.1795   -0.3684 H         1 MOL         0.0411
-     16 H9          0.5096    4.8475    0.7872 H         1 MOL         0.0411
-     17 H10         2.2415    4.3256    3.3805 H         1 MOL         0.0411
-     18 H11         1.6616    2.6674    3.6587 H         1 MOL         0.0411
-     19 H12         0.5139    3.9281    3.2319 H         1 MOL         0.0411
-     20 H13         2.0424    0.9895    2.2609 H         1 MOL         0.0334
-     21 H14         2.7393    2.8358    1.4223 H         1 MOL         0.0334
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    5 1
-     3    3    6 1
-     4    4    6 1
-     5    5    7 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    6   21 1
diff --git a/mol2files_sybyl/mobley_1636752.mol2 b/mol2files_sybyl/mobley_1636752.mol2
deleted file mode 100644
index 551caa11..00000000
--- a/mol2files_sybyl/mobley_1636752.mol2
+++ /dev/null
@@ -1,19 +0,0 @@
-@<TRIPOS>MOLECULE
-methanol@0
-    6     5     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2832    0.7683    0.7237 C.3       1 MOL         0.1201
-      2 O1         -0.3115    2.0010    0.3618 O.3       1 MOL        -0.6003
-      3 H1          1.3700    0.8797    0.7463 H         1 MOL         0.0277
-      4 H2         -0.0001   -0.0002    0.0003 H         1 MOL         0.0277
-      5 H3         -0.0720    0.4801    1.7159 H         1 MOL         0.0277
-      6 H4          0.0222    2.2307   -0.5221 H         1 MOL         0.3971
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
-     5    2    6 1
diff --git a/mol2files_sybyl/mobley_1650157.mol2 b/mol2files_sybyl/mobley_1650157.mol2
deleted file mode 100644
index 475a71aa..00000000
--- a/mol2files_sybyl/mobley_1650157.mol2
+++ /dev/null
@@ -1,37 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylpropan_2_ol
-   15    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4645   -0.0646    0.9894 C.3       1 MOL        -0.1062
-      2 C2          1.6273    0.6910    2.1567 C.3       1 MOL        -0.1062
-      3 C3          1.2036   -1.7604    1.8118 C.3       1 MOL        -0.1062
-      4 C4          0.5609   -0.3988    2.0719 C.3       1 MOL         0.1467
-      5 O1         -0.1082   -0.4451    3.3327 O.3       1 MOL        -0.6011
-      6 H1         -0.9608    0.8886    1.2038 H         1 MOL         0.0418
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0418
-      8 H3         -1.2548   -0.8231    0.9519 H         1 MOL         0.0418
-      9 H4          2.3378    0.4796    2.9640 H         1 MOL         0.0418
-     10 H5          1.1755    1.6620    2.3896 H         1 MOL         0.0418
-     11 H6          2.1853    0.7842    1.2194 H         1 MOL         0.0418
-     12 H7          0.4460   -2.5520    1.7867 H         1 MOL         0.0418
-     13 H8          1.7494   -1.7742    0.8629 H         1 MOL         0.0418
-     14 H9          1.8988   -2.0233    2.6173 H         1 MOL         0.0418
-     15 H10        -0.6576    0.3516    3.3800 H         1 MOL         0.3970
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    4 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    5   15 1
diff --git a/mol2files_sybyl/mobley_1659169.mol2 b/mol2files_sybyl/mobley_1659169.mol2
deleted file mode 100644
index 4b58b38c..00000000
--- a/mol2files_sybyl/mobley_1659169.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-morpholine
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0249   -0.3810    0.0561 C.3       1 MOL         0.1198
-      2 C2          2.4946   -2.1399   -0.6472 C.3       1 MOL         0.1198
-      3 C3          1.9946    0.6358   -0.5350 C.3       1 MOL         0.1053
-      4 C4          3.4375   -1.0908   -1.2254 C.3       1 MOL         0.1053
-      5 N1          1.1099   -1.6577   -0.6600 N.3       1 MOL        -0.8034
-      6 O1          3.3303    0.1303   -0.4913 O.3       1 MOL        -0.4158
-      7 H1          1.2540   -0.5448    1.1162 H         1 MOL         0.0514
-      8 H2          0.0016    0.0030   -0.0071 H         1 MOL         0.0514
-      9 H3          2.5623   -3.0620   -1.2333 H         1 MOL         0.0514
-     10 H4          2.7852   -2.3776    0.3833 H         1 MOL         0.0514
-     11 H5          1.7340    0.8885   -1.5700 H         1 MOL         0.0518
-     12 H6          1.9690    1.5610    0.0493 H         1 MOL         0.0518
-     13 H7          4.4734   -1.4361   -1.1486 H         1 MOL         0.0518
-     14 H8          3.2286   -0.8992   -2.2849 H         1 MOL         0.0518
-     15 H9          0.5069   -2.3431   -0.2064 H         1 MOL         0.3557
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    5 1
-     3    2    4 1
-     4    2    5 1
-     5    3    6 1
-     6    4    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    4   14 1
-    15    5   15 1
diff --git a/mol2files_sybyl/mobley_1674094.mol2 b/mol2files_sybyl/mobley_1674094.mol2
deleted file mode 100644
index 34e074de..00000000
--- a/mol2files_sybyl/mobley_1674094.mol2
+++ /dev/null
@@ -1,39 +0,0 @@
-@<TRIPOS>MOLECULE
-hex_1_yne
-   16    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.2173    3.6499   -3.2577 C.1       1 MOL        -0.1285
-      2 C2          1.3907   -0.4449   -1.0600 C.3       1 MOL        -0.0907
-      3 C3          2.1450    3.1118   -2.4091 C.3       1 MOL        -0.0094
-      4 C4          1.2135    1.0470   -1.2938 C.3       1 MOL        -0.0783
-      5 C5          2.3265    1.6120   -2.1762 C.3       1 MOL        -0.0716
-      6 H1          4.8677    4.4852   -4.5656 H         1 MOL         0.1628
-      7 C6          4.0918    4.0926   -3.9508 C.1       1 MOL        -0.1648
-      8 H2          0.5842   -0.8277   -0.4268 H         1 MOL         0.0328
-      9 H3          2.3425   -0.6534   -0.5610 H         1 MOL         0.0328
-     10 H4          1.3705   -0.9954   -2.0059 H         1 MOL         0.0328
-     11 H5          2.1404    3.6392   -1.4480 H         1 MOL         0.0575
-     12 H6          1.1747    3.2995   -2.8835 H         1 MOL         0.0575
-     13 H7          0.2392    1.2238   -1.7642 H         1 MOL         0.0396
-     14 H8          1.2060    1.5639   -0.3271 H         1 MOL         0.0396
-     15 H9          3.3003    1.4246   -1.7055 H         1 MOL         0.0439
-     16 H10         2.3358    1.0853   -3.1392 H         1 MOL         0.0439
-@<TRIPOS>BOND
-     1    1    7 3
-     2    6    7 1
-     3    1    3 1
-     4    2    4 1
-     5    2    8 1
-     6    2    9 1
-     7    2   10 1
-     8    3    5 1
-     9    3   11 1
-    10    3   12 1
-    11    4    5 1
-    12    4   13 1
-    13    4   14 1
-    14    5   15 1
-    15    5   16 1
diff --git a/mol2files_sybyl/mobley_1723043.mol2 b/mol2files_sybyl/mobley_1723043.mol2
deleted file mode 100644
index 65638c6a..00000000
--- a/mol2files_sybyl/mobley_1723043.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-octafluorocyclobutane
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7740   -0.6330   -0.4490 C.3       1 MOL         0.3464
-      2 C2          0.7840   -2.0790    0.0880 C.3       1 MOL         0.3463
-      3 C3          0.3770   -1.2250   -1.8170 C.3       1 MOL         0.3464
-      4 C4         -0.2080   -2.4240   -1.0430 C.3       1 MOL         0.3463
-      5 F1         -0.1420    0.1880    0.1150 F         1 MOL        -0.1733
-      6 F2          1.9580    0.0160   -0.4120 F         1 MOL        -0.1731
-      7 F3          1.9780   -2.7130    0.0250 F         1 MOL        -0.1732
-      8 F4          0.3200   -2.2420    1.3460 F         1 MOL        -0.1731
-      9 F5         -0.5100   -0.5010   -2.5350 F         1 MOL        -0.1732
-     10 F6          1.4070   -1.5160   -2.6440 F         1 MOL        -0.1733
-     11 F7         -1.5170   -2.3350   -0.7230 F         1 MOL        -0.1731
-     12 F8         -0.0270   -3.6330   -1.6240 F         1 MOL        -0.1732
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    5 1
-     4    1    6 1
-     5    2    4 1
-     6    2    7 1
-     7    2    8 1
-     8    3    4 1
-     9    3    9 1
-    10    3   10 1
-    11    4   11 1
-    12    4   12 1
diff --git a/mol2files_sybyl/mobley_1728386.mol2 b/mol2files_sybyl/mobley_1728386.mol2
deleted file mode 100644
index 28ff95fb..00000000
--- a/mol2files_sybyl/mobley_1728386.mol2
+++ /dev/null
@@ -1,43 +0,0 @@
-@<TRIPOS>MOLECULE
-res
-   16    16     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H11         0.0000   -0.5120    0.8370 H         1 MOL      0.307300
-      2 N1          0.0000    0.0210    0.0060 N.am      1 MOL     -0.674900
-      3 H12        -0.0180   -0.5420   -0.8490 H         1 MOL      0.317800
-      4 C1         -0.0330    1.3620   -0.0910 C.2       1 MOL      0.670700
-      5 O1         -0.0660    1.9680   -1.1890 O.2       1 MOL     -0.611600
-      6 C2          0.0220    2.1320    1.1800 C.ar      1 MOL     -0.141000
-      7 C3          0.5170    1.5740    2.3760 C.ar      1 MOL     -0.104300
-      8 H31         0.9060    0.5850    2.4480 H         1 MOL      0.131500
-      9 C5          0.5160    2.3580    3.5470 C.ar      1 MOL     -0.139800
-     10 H51         0.9130    1.9440    4.4470 H         1 MOL      0.135500
-     11 C7          0.0600    3.6780    3.5270 C.ar      1 MOL     -0.107900
-     12 C6         -0.4140    4.2290    2.3510 C.ar      1 MOL     -0.138600
-     13 H61        -0.7820    5.2540    2.3480 H         1 MOL      0.138600
-     14 C4         -0.4310    3.4770    1.1660 C.ar      1 MOL     -0.076300
-     15 H41        -0.8170    3.9310    0.2740 H         1 MOL      0.157900
-     16 H71         0.0720    4.2690    4.4510 H         1 MOL      0.135200
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    4 am  
-     4    4    5 2   
-     5    4    6 1   
-     6    6    7 ar  
-     7    6   14 ar  
-     8    7    8 1   
-     9    7    9 ar  
-    10    9   10 1   
-    11    9   11 ar  
-    12   11   12 ar  
-    13   11   16 1   
-    14   12   13 1   
-    15   12   14 ar  
-    16   14   15 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 res         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_1733799.mol2 b/mol2files_sybyl/mobley_1733799.mol2
deleted file mode 100644
index 283075d5..00000000
--- a/mol2files_sybyl/mobley_1733799.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-4_bromophenol
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1870
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1870
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.0662
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.0662
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL         0.1383
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0649
-      7 O1          1.9054   -1.0650   -1.4657 O.3       1 MOL        -0.4942
-      8 Br1         1.8248   -0.9245    4.5730 Br        1 MOL        -0.0882
-      9 H1         -0.0027    0.0029    0.0054 H         1 MOL         0.1477
-     10 H2          3.7719   -2.0633    0.1036 H         1 MOL         0.1477
-     11 H3         -0.0413    0.0617    2.4651 H         1 MOL         0.1486
-     12 H4          3.7458   -2.0064    2.5638 H         1 MOL         0.1486
-     13 H5          2.6765   -1.5843   -1.7583 H         1 MOL         0.4229
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_1743409.mol2 b/mol2files_sybyl/mobley_1743409.mol2
deleted file mode 100644
index 1af1db57..00000000
--- a/mol2files_sybyl/mobley_1743409.mol2
+++ /dev/null
@@ -1,59 +0,0 @@
-@<TRIPOS>MOLECULE
-diethyl_succinate
-   26    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.9609   -0.7900    1.6264 C.2       1 MOL         0.6326
-      2 C2         -4.2185   -0.8776    4.7842 C.2       1 MOL         0.6326
-      3 C3         -1.1826    0.7928   -1.5834 C.3       1 MOL        -0.1119
-      4 C4         -4.8806   -2.3184    8.0856 C.3       1 MOL        -0.1119
-      5 C5         -3.1097   -0.4434    2.5493 C.3       1 MOL        -0.1253
-      6 C6         -3.0932   -1.2532    3.8439 C.3       1 MOL        -0.1253
-      7 C7         -0.9877   -0.1846   -0.4439 C.3       1 MOL         0.1410
-      8 C8         -5.1280   -1.4045    6.9043 C.3       1 MOL         0.1410
-      9 O1         -1.1304   -1.6651    1.8284 O.2       1 MOL        -0.5416
-     10 O2         -5.0771   -0.0360    4.5591 O.2       1 MOL        -0.5416
-     11 O3         -2.0119    0.0280    0.5329 O.3       1 MOL        -0.4439
-     12 O4         -4.1204   -1.6384    5.9150 O.3       1 MOL        -0.4439
-     13 H1         -0.4140    0.6574   -2.3494 H         1 MOL         0.0480
-     14 H2         -2.1673    0.6585   -2.0430 H         1 MOL         0.0480
-     15 H3         -1.1398    1.8244   -1.2184 H         1 MOL         0.0480
-     16 H4         -5.6347   -2.1645    8.8625 H         1 MOL         0.0480
-     17 H5         -4.9036   -3.3676    7.7734 H         1 MOL         0.0480
-     18 H6         -3.8896   -2.1354    8.5140 H         1 MOL         0.0480
-     19 H7         -4.0511   -0.5861    2.0076 H         1 MOL         0.0947
-     20 H8         -3.0072    0.6177    2.8053 H         1 MOL         0.0947
-     21 H9         -2.1529   -1.0455    4.3681 H         1 MOL         0.0947
-     22 H10        -3.1519   -2.3273    3.6375 H         1 MOL         0.0947
-     23 H11        -0.0128   -0.0332    0.0290 H         1 MOL         0.0579
-     24 H12        -1.0543   -1.2148   -0.8060 H         1 MOL         0.0579
-     25 H13        -5.0815   -0.3562    7.2138 H         1 MOL         0.0579
-     26 H14        -6.1087   -1.6047    6.4627 H         1 MOL         0.0579
-@<TRIPOS>BOND
-     1    1    5 1
-     2    1    9 2
-     3    1   11 1
-     4    2    6 1
-     5    2   10 2
-     6    2   12 1
-     7    3    7 1
-     8    4    8 1
-     9    5    6 1
-    10    7   11 1
-    11    8   12 1
-    12    3   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    6   22 1
-    22    7   23 1
-    23    7   24 1
-    24    8   25 1
-    25    8   26 1
diff --git a/mol2files_sybyl/mobley_1755375.mol2 b/mol2files_sybyl/mobley_1755375.mol2
deleted file mode 100644
index 6ad15e31..00000000
--- a/mol2files_sybyl/mobley_1755375.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-26_dimethylphenol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1585
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1007
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1007
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1170
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1170
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1221
-      7 C7         -0.3507    0.2322    2.6577 C.3       1 MOL        -0.0548
-      8 C8          4.0507   -2.1859    2.7641 C.3       1 MOL        -0.0548
-      9 O1          1.8341   -0.9476    4.0435 O.3       1 MOL        -0.5007
-     10 H1          1.8976   -1.0618   -1.1944 H         1 MOL         0.1324
-     11 H2          0.0041   -0.0027   -0.0092 H         1 MOL         0.1323
-     12 H3          3.7610   -2.0673    0.0814 H         1 MOL         0.1323
-     13 H4         -0.2943    0.0411    3.7357 H         1 MOL         0.0442
-     14 H5         -0.3585    1.3171    2.4951 H         1 MOL         0.0442
-     15 H6         -1.3075   -0.1533    2.2840 H         1 MOL         0.0442
-     16 H7          4.5558   -1.4270    3.3731 H         1 MOL         0.0442
-     17 H8          3.6989   -2.9873    3.4255 H         1 MOL         0.0442
-     18 H9          4.7856   -2.6336    2.0834 H         1 MOL         0.0442
-     19 H10         1.1790   -0.2881    4.3334 H         1 MOL         0.4197
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_1760914.mol2 b/mol2files_sybyl/mobley_1760914.mol2
deleted file mode 100644
index e7ca02f8..00000000
--- a/mol2files_sybyl/mobley_1760914.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-2_chlorotoluene
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1256
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1274
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1241
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1211
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0566
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0144
-      7 C7          4.0622   -2.1906    2.7455 C.3       1 MOL        -0.0629
-      8 Cl1         1.7954   -0.9200    4.4041 Cl        1 MOL        -0.0991
-      9 H1          1.8976   -1.0612   -1.1947 H         1 MOL         0.1347
-     10 H2          0.0001   -0.0002   -0.0003 H         1 MOL         0.1364
-     11 H3          3.7613   -2.0660    0.0803 H         1 MOL         0.1360
-     12 H4         -0.0381    0.0584    2.4652 H         1 MOL         0.1458
-     13 H5          4.5645   -1.4381    3.3636 H         1 MOL         0.0499
-     14 H6          3.7206   -3.0060    3.3943 H         1 MOL         0.0499
-     15 H7          4.7945   -2.6195    2.0509 H         1 MOL         0.0499
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
diff --git a/mol2files_sybyl/mobley_1770205.mol2 b/mol2files_sybyl/mobley_1770205.mol2
deleted file mode 100644
index 595f7dd2..00000000
--- a/mol2files_sybyl/mobley_1770205.mol2
+++ /dev/null
@@ -1,71 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08010_AM1BCC_v1_0
-   31    32     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -3.8235   -2.6718   -4.7117 C.ar      1 MOL        -0.1258
-      2 C2         -2.8277   -1.6961   -4.6948 C.ar      1 MOL        -0.1003
-      3 C3         -3.4756   -4.0163   -4.5981 C.ar      1 MOL        -0.0631
-      4 C4         -1.4856   -2.0676   -4.5640 C.ar      1 MOL        -0.0907
-      5 C5         -2.1271   -4.3687   -4.4683 C.ar      1 MOL        -0.1577
-      6 C6         -1.1223   -3.4146   -4.4489 C.ar      1 MOL         0.0997
-      7 C7         -1.7015   -5.7595   -4.3464 C.2       1 MOL         0.6985
-      8 C8         -0.5666  -11.8281   -1.5271 C.3       1 MOL         0.1221
-      9 C9          3.3883   -9.5374   -2.3131 C.3       1 MOL         0.1221
-     10 C10         0.1847   -7.2918   -4.0602 C.3       1 MOL         0.3286
-     11 N1          0.2324   -3.7415   -4.3206 N.2       1 MOL        -0.2180
-     12 N2          0.5769   -4.9368   -4.2067 N.2       1 MOL        -0.0296
-     13 N3         -0.3393   -5.9504   -4.2245 N.am      1 MOL        -0.2695
-     14 O1         -2.5337   -6.6626   -4.3603 O.2       1 MOL        -0.5798
-     15 O2         -0.1724  -10.4834   -1.3295 O.3       1 MOL        -0.4663
-     16 O3          2.2015   -9.9939   -1.6910 O.3       1 MOL        -0.4663
-     17 P1          0.7764   -9.7655   -2.4414 P.3       1 MOL         0.8062
-     18 S1          0.6981  -10.6541   -4.1766 S.2       1 MOL        -0.4330
-     19 S2          0.3552   -7.7130   -2.3104 S.3       1 MOL        -0.4445
-     20 H1         -4.8679   -2.3853   -4.8122 H         1 MOL         0.1477
-     21 H2         -3.0939   -0.6450   -4.7822 H         1 MOL         0.1459
-     22 H3         -4.2467   -4.7833   -4.6094 H         1 MOL         0.1665
-     23 H4         -0.7149   -1.3000   -4.5505 H         1 MOL         0.1596
-     24 H5         -1.4771  -12.0107   -0.9505 H         1 MOL         0.0709
-     25 H6          0.2160  -12.4994   -1.1647 H         1 MOL         0.0709
-     26 H7         -0.7734  -12.0319   -2.5808 H         1 MOL         0.0709
-     27 H8          4.1579   -9.4183   -1.5461 H         1 MOL         0.0709
-     28 H9          3.2348   -8.5742   -2.8062 H         1 MOL         0.0709
-     29 H10         3.7319  -10.2766   -3.0410 H         1 MOL         0.0709
-     30 H11        -0.4837   -8.0082   -4.5462 H         1 MOL         0.1112
-     31 H12         1.1615   -7.3554   -4.5509 H         1 MOL         0.1112
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6   11 1
-     9    7   13 am
-    10    7   14 2
-    11    8   15 1
-    12    9   16 1
-    13   10   13 1
-    14   10   19 1
-    15   11   12 2
-    16   12   13 1
-    17   15   17 1
-    18   16   17 1
-    19   17   18 2
-    20   17   19 1
-    21    1   20 1
-    22    2   21 1
-    23    3   22 1
-    24    4   23 1
-    25    8   24 1
-    26    8   25 1
-    27    8   26 1
-    28    9   27 1
-    29    9   28 1
-    30    9   29 1
-    31   10   30 1
-    32   10   31 1
diff --git a/mol2files_sybyl/mobley_1781152.mol2 b/mol2files_sybyl/mobley_1781152.mol2
deleted file mode 100644
index 80f8fd00..00000000
--- a/mol2files_sybyl/mobley_1781152.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_trimethylacetate
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.9196   -1.5216    1.0965 C.2       1 MOL         0.6305
-      2 C2          0.7043   -0.4120    0.7314 C.3       1 MOL        -0.0862
-      3 C3          2.5939    0.0304   -0.8446 C.3       1 MOL        -0.0862
-      4 C4          1.4943   -2.2146   -0.8431 C.3       1 MOL        -0.0862
-      5 C5          3.1760   -2.9928    2.9354 C.3       1 MOL         0.1271
-      6 C6          1.9238   -1.0345    0.0387 C.3       1 MOL        -0.0849
-      7 O1          4.0726   -1.1204    1.1996 O.2       1 MOL        -0.5383
-      8 O2          2.3401   -2.4606    1.9028 O.3       1 MOL        -0.4358
-      9 H1          1.0054    0.3984    1.4052 H         1 MOL         0.0461
-     10 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0461
-     11 H3          0.1615   -1.1493    1.3334 H         1 MOL         0.0461
-     12 H4          2.9232    0.8903   -0.2497 H         1 MOL         0.0461
-     13 H5          1.9063    0.3997   -1.6138 H         1 MOL         0.0461
-     14 H6          3.4777   -0.3733   -1.3522 H         1 MOL         0.0461
-     15 H7          0.9620   -2.9785   -0.2651 H         1 MOL         0.0461
-     16 H8          0.8279   -1.8861   -1.6484 H         1 MOL         0.0461
-     17 H9          2.3638   -2.7012   -1.3002 H         1 MOL         0.0461
-     18 H10         4.1360   -2.4708    2.9334 H         1 MOL         0.0486
-     19 H11         3.3299   -4.0615    2.7662 H         1 MOL         0.0486
-     20 H12         2.6859   -2.8456    3.9007 H         1 MOL         0.0486
-@<TRIPOS>BOND
-     1    1    6 1
-     2    1    7 2
-     3    1    8 1
-     4    2    6 1
-     5    3    6 1
-     6    4    6 1
-     7    5    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    5   20 1
diff --git a/mol2files_sybyl/mobley_1792062.mol2 b/mol2files_sybyl/mobley_1792062.mol2
deleted file mode 100644
index 5fedb476..00000000
--- a/mol2files_sybyl/mobley_1792062.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-12_dibromoethane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.6188   -0.7312    0.5282 C.3       1 MOL        -0.0147
-      2 C2          1.1142   -1.8289   -0.3811 C.3       1 MOL        -0.0147
-      3 Br1        -0.4978   -1.5000    1.9242 Br        1 MOL        -0.1570
-      4 Br2         2.1855   -1.0543   -1.8093 Br        1 MOL        -0.1570
-      5 H1          1.4361   -0.2087    1.0339 H         1 MOL         0.0858
-      6 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0858
-      7 H3          0.2958   -2.3714   -0.8633 H         1 MOL         0.0858
-      8 H4          1.7580   -2.5432    0.1403 H         1 MOL         0.0858
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    1    5 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
diff --git a/mol2files_sybyl/mobley_1803862.mol2 b/mol2files_sybyl/mobley_1803862.mol2
deleted file mode 100644
index 6f6da226..00000000
--- a/mol2files_sybyl/mobley_1803862.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylbutane
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0257   -1.8271   -2.8721 C.3       1 MOL        -0.0892
-      2 C2          2.6687   -1.6484   -1.3707 C.3       1 MOL        -0.0867
-      3 C3          2.5201   -0.0904   -3.3235 C.3       1 MOL        -0.0867
-      4 C4          0.4312   -0.6227   -2.0345 C.3       1 MOL        -0.0736
-      5 C5          1.9539   -0.4226   -1.9410 C.3       1 MOL        -0.0667
-      6 H1         -1.0572   -1.9776   -2.8122 H         1 MOL         0.0315
-      7 H2          0.5144   -2.7386   -2.5135 H         1 MOL         0.0315
-      8 H3          0.2808   -1.6878   -3.9265 H         1 MOL         0.0315
-      9 H4          2.4496   -2.5454   -1.9595 H         1 MOL         0.0319
-     10 H5          2.3697   -1.8382   -0.3354 H         1 MOL         0.0319
-     11 H6          3.7541   -1.5003   -1.3723 H         1 MOL         0.0319
-     12 H7          2.3516   -0.9105   -4.0298 H         1 MOL         0.0319
-     13 H8          3.5983    0.0940   -3.2689 H         1 MOL         0.0319
-     14 H9          2.0492    0.8105   -3.7311 H         1 MOL         0.0319
-     15 H10        -0.0429    0.2763   -2.4470 H         1 MOL         0.0368
-     16 H11         0.0248   -0.7578   -1.0244 H         1 MOL         0.0368
-     17 H12         2.1567    0.4305   -1.2810 H         1 MOL         0.0430
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    5 1
-     3    3    5 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
diff --git a/mol2files_sybyl/mobley_1821184.mol2 b/mol2files_sybyl/mobley_1821184.mol2
deleted file mode 100644
index 554f4009..00000000
--- a/mol2files_sybyl/mobley_1821184.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-3_methyl_1h_indole
-   19    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.0572    0.9297    1.6236 C.ar      1 MOL        -0.1602
-      2 C2         -0.8011   -0.1060    0.7272 C.ar      1 MOL        -0.1125
-      3 C3         -2.0821    0.8205    2.5705 C.ar      1 MOL        -0.0809
-      4 C4         -1.5584   -1.2807    0.7476 C.ar      1 MOL        -0.1476
-      5 C5         -4.3013   -2.0546    2.9823 C.2       1 MOL        -0.1100
-      6 C6         -2.8590   -0.3544    2.6101 C.ar      1 MOL        -0.0913
-      7 C7         -3.9474   -0.7967    3.4130 C.2       1 MOL        -0.1360
-      8 C8         -2.5798   -1.3758    1.6995 C.ar      1 MOL        -0.0446
-      9 C9         -4.5897   -0.0495    4.5134 C.3       1 MOL        -0.0188
-     10 N1         -3.4708   -2.3953    1.9487 N.pl3     1 MOL        -0.1932
-     11 H1         -0.4554    1.8341    1.5876 H         1 MOL         0.1282
-     12 H2         -0.0006    0.0003   -0.0005 H         1 MOL         0.1279
-     13 H3         -2.2702    1.6366    3.2623 H         1 MOL         0.1329
-     14 H4         -1.3587   -2.0863    0.0494 H         1 MOL         0.1304
-     15 H5         -5.0692   -2.7382    3.3172 H         1 MOL         0.1638
-     16 H6         -4.1064   -0.2783    5.4737 H         1 MOL         0.0385
-     17 H7         -4.5347    1.0390    4.3672 H         1 MOL         0.0385
-     18 H8         -5.6559   -0.3022    4.6072 H         1 MOL         0.0385
-     19 H9         -3.5065   -3.2685    1.4407 H         1 MOL         0.2965
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    6 ar
-     5    4    8 ar
-     6    5    7 2
-     7    5   10 1
-     8    6    7 1
-     9    6    8 ar
-    10    7    9 1
-    11    8   10 1
-    12    1   11 1
-    13    2   12 1
-    14    3   13 1
-    15    4   14 1
-    16    5   15 1
-    17    9   16 1
-    18    9   17 1
-    19    9   18 1
-    20   10   19 1
diff --git a/mol2files_sybyl/mobley_1827204.mol2 b/mol2files_sybyl/mobley_1827204.mol2
deleted file mode 100644
index da23606e..00000000
--- a/mol2files_sybyl/mobley_1827204.mol2
+++ /dev/null
@@ -1,45 +0,0 @@
-@<TRIPOS>MOLECULE
-hexanal
-   19    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0801    2.1730   -6.8042 C.2       1 MOL         0.5602
-      2 C2         -0.1636   -0.2887   -1.0437 C.3       1 MOL        -0.0902
-      3 C3          0.5536    1.1252   -5.8514 C.3       1 MOL        -0.1977
-      4 C4          0.4168    0.7620   -1.9768 C.3       1 MOL        -0.0774
-      5 C5          0.7706    1.4609   -4.3783 C.3       1 MOL        -0.0719
-      6 C6          0.1592    0.4130   -3.4430 C.3       1 MOL        -0.0790
-      7 O1          1.6925    3.1814   -6.4704 O.2       1 MOL        -0.5230
-      8 H1          0.8557    1.9852   -7.8686 H         1 MOL        -0.0085
-      9 H2          0.0294   -0.0177   -0.0009 H         1 MOL         0.0329
-     10 H3          0.2865   -1.2692   -1.2289 H         1 MOL         0.0329
-     11 H4         -1.2466   -0.3766   -1.1768 H         1 MOL         0.0329
-     12 H5          1.0227    0.1687   -6.1049 H         1 MOL         0.0677
-     13 H6         -0.5202    1.0343   -6.0496 H         1 MOL         0.0677
-     14 H7          1.4951    0.8453   -1.7980 H         1 MOL         0.0387
-     15 H8         -0.0275    1.7361   -1.7417 H         1 MOL         0.0387
-     16 H9          1.8412    1.5700   -4.1670 H         1 MOL         0.0472
-     17 H10         0.3039    2.4319   -4.1720 H         1 MOL         0.0472
-     18 H11        -0.9215    0.3508   -3.6200 H         1 MOL         0.0408
-     19 H12         0.5775   -0.5766   -3.6596 H         1 MOL         0.0408
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    7 2
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    5   16 1
-    16    5   17 1
-    17    6   18 1
-    18    6   19 1
diff --git a/mol2files_sybyl/mobley_1838110.mol2 b/mol2files_sybyl/mobley_1838110.mol2
deleted file mode 100644
index 99cf4c23..00000000
--- a/mol2files_sybyl/mobley_1838110.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-112_trichloro_122_trifluoroethane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.3843    0.0329    0.6380 C.3       1 MOL         0.5084
-      2 C2          0.0000    0.0000    0.0000 C.3       1 MOL         0.3445
-      3 F1          1.7627   -1.2352    0.9511 F         1 MOL        -0.1868
-      4 F2          2.2875    0.4784   -0.2760 F         1 MOL        -0.1868
-      5 F3          0.0855   -0.7667   -1.1252 F         1 MOL        -0.1705
-      6 Cl1         1.4934    1.0429    2.0949 Cl        1 MOL        -0.1321
-      7 Cl2        -0.5438    1.6250   -0.4900 Cl        1 MOL        -0.0883
-      8 Cl3        -1.2088   -0.7470    1.0758 Cl        1 MOL        -0.0883
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    6 1
-     5    2    5 1
-     6    2    7 1
-     7    2    8 1
diff --git a/mol2files_sybyl/mobley_1849020.mol2 b/mol2files_sybyl/mobley_1849020.mol2
deleted file mode 100644
index 2ed4ecbc..00000000
--- a/mol2files_sybyl/mobley_1849020.mol2
+++ /dev/null
@@ -1,76 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08017_AM1BCC_v1_0
-   34    34     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -4.7415    1.5983    3.8728 C.ar      1 MOL        -0.0872
-      2 C2         -3.1152    3.3690    3.6301 C.ar      1 MOL        -0.0872
-      3 C3         -5.7665    2.4981    3.5661 C.ar      1 MOL        -0.1222
-      4 C4         -4.1392    4.2694    3.3233 C.ar      1 MOL        -0.1222
-      5 C5         -3.4098    2.0273    3.8948 C.ar      1 MOL        -0.0718
-      6 C6         -5.4605    3.8293    3.2901 C.ar      1 MOL         0.0331
-      7 C7          0.1159   -1.9114   -1.8634 C.3       1 MOL        -0.1134
-      8 C8         -2.0143   -5.8204    3.4143 C.3       1 MOL        -0.1134
-      9 C9          0.3653   -1.6076   -0.4003 C.3       1 MOL         0.1323
-     10 C10        -2.4772   -4.6355    2.5912 C.3       1 MOL         0.1323
-     11 C11        -2.2377   -0.2451    2.8931 C.3       1 MOL         0.1143
-     12 O1         -0.0282   -2.7349    0.3667 O.3       1 MOL        -0.4648
-     13 O2         -1.3894   -4.1846    1.7991 O.3       1 MOL        -0.4648
-     14 P1         -1.3856   -2.6485    1.2611 P.3       1 MOL         0.6390
-     15 S1         -2.9606   -2.2245    0.1919 S.2       1 MOL        -0.4586
-     16 S2         -2.0822    0.9063    4.2894 S.3       1 MOL         0.0602
-     17 S3         -0.9014   -1.4569    2.9234 S.3       1 MOL        -0.3419
-     18 Cl1        -6.7217    4.9358    2.9122 Cl        1 MOL        -0.0809
-     19 H1         -4.9985    0.5679    4.1067 H         1 MOL         0.1464
-     20 H2         -2.0875    3.7253    3.6603 H         1 MOL         0.1464
-     21 H3         -6.7983    2.1565    3.5518 H         1 MOL         0.1541
-     22 H4         -3.8989    5.3088    3.1163 H         1 MOL         0.1541
-     23 H5          0.6954   -2.7852   -2.1795 H         1 MOL         0.0503
-     24 H6         -0.9389   -2.1504   -2.0338 H         1 MOL         0.0503
-     25 H7          0.3913   -1.0597   -2.4914 H         1 MOL         0.0503
-     26 H8         -1.6515   -6.6238    2.7646 H         1 MOL         0.0503
-     27 H9         -1.1805   -5.5358    4.0648 H         1 MOL         0.0503
-     28 H10        -2.8283   -6.2071    4.0335 H         1 MOL         0.0503
-     29 H11        -0.2302   -0.7431   -0.0918 H         1 MOL         0.0750
-     30 H12         1.4244   -1.3827   -0.2421 H         1 MOL         0.0750
-     31 H13        -2.8295   -3.8379    3.2522 H         1 MOL         0.0750
-     32 H14        -3.2966   -4.9373    1.9318 H         1 MOL         0.0750
-     33 H15        -3.1952   -0.7685    2.9514 H         1 MOL         0.1074
-     34 H16        -2.1948    0.3125    1.9536 H         1 MOL         0.1074
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5   16 1
-     8    6   18 1
-     9    7    9 1
-    10    8   10 1
-    11    9   12 1
-    12   10   13 1
-    13   11   16 1
-    14   11   17 1
-    15   12   14 1
-    16   13   14 1
-    17   14   15 2
-    18   14   17 1
-    19    1   19 1
-    20    2   20 1
-    21    3   21 1
-    22    4   22 1
-    23    7   23 1
-    24    7   24 1
-    25    7   25 1
-    26    8   26 1
-    27    8   27 1
-    28    8   28 1
-    29    9   29 1
-    30    9   30 1
-    31   10   31 1
-    32   10   32 1
-    33   11   33 1
-    34   11   34 1
diff --git a/mol2files_sybyl/mobley_1855337.mol2 b/mol2files_sybyl/mobley_1855337.mol2
deleted file mode 100644
index 6d0e7063..00000000
--- a/mol2files_sybyl/mobley_1855337.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-1235_tetrachlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1156
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1156
-      3 C3          1.8867   -1.0341   -0.1051 C.ar      1 MOL         0.0296
-      4 C4          0.7994   -0.4058    1.9588 C.ar      1 MOL         0.0308
-      5 C5          2.9185   -1.5646    2.0141 C.ar      1 MOL         0.0308
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.0141
-      7 Cl1         1.9091   -1.0758   -1.8257 Cl        1 MOL        -0.0686
-      8 Cl2        -0.5594    0.3502    2.7188 Cl        1 MOL        -0.0529
-      9 Cl3         4.2564   -2.2822    2.8451 Cl        1 MOL        -0.0529
-     10 Cl4         1.8259   -0.9293    4.4217 Cl        1 MOL        -0.0376
-     11 H1         -0.0001   -0.0008   -0.0044 H         1 MOL         0.1690
-     12 H2          3.7687   -2.0617    0.0935 H         1 MOL         0.1690
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    3 ar
-     4    2    5 ar
-     5    3    7 1
-     6    4    6 ar
-     7    4    8 1
-     8    5    6 ar
-     9    5    9 1
-    10    6   10 1
-    11    1   11 1
-    12    2   12 1
diff --git a/mol2files_sybyl/mobley_1857976.mol2 b/mol2files_sybyl/mobley_1857976.mol2
deleted file mode 100644
index 5c223ff4..00000000
--- a/mol2files_sybyl/mobley_1857976.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-12_dichloroethane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.3490    0.4174   -0.9492 C.3       1 MOL         0.0231
-      2 C2         -1.3747   -0.5098   -1.5787 C.3       1 MOL         0.0231
-      3 Cl1         1.0832    0.6225   -1.9863 Cl        1 MOL        -0.1765
-      4 Cl2        -1.9766    0.1239   -3.1295 Cl        1 MOL        -0.1765
-      5 H1         -0.7693    1.4085   -0.7518 H         1 MOL         0.0767
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0767
-      7 H3         -2.2403   -0.6143   -0.9179 H         1 MOL         0.0767
-      8 H4         -0.9602   -1.5067   -1.7579 H         1 MOL         0.0767
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    1    5 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
diff --git a/mol2files_sybyl/mobley_1858644.mol2 b/mol2files_sybyl/mobley_1858644.mol2
deleted file mode 100644
index 3d863da8..00000000
--- a/mol2files_sybyl/mobley_1858644.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-2_phenylethanol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1309
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1296
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1296
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1236
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1236
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0693
-      7 C7          1.8328   -0.9437    4.1709 C.3       1 MOL        -0.0565
-      8 C8          2.5045    0.3053    4.7493 C.3       1 MOL         0.1367
-      9 O1          2.4163    0.2794    6.1682 O.3       1 MOL        -0.6015
-     10 H1          1.8979   -1.0612   -1.1948 H         1 MOL         0.1303
-     11 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1304
-     12 H3          3.7655   -2.0682    0.0906 H         1 MOL         0.1304
-     13 H4         -0.0347    0.0567    2.4718 H         1 MOL         0.1322
-     14 H5          3.7404   -2.0171    2.5631 H         1 MOL         0.1322
-     15 H6          2.3258   -1.8430    4.5774 H         1 MOL         0.0571
-     16 H7          0.7906   -0.9853    4.5291 H         1 MOL         0.0571
-     17 H8          1.9944    1.2083    4.3989 H         1 MOL         0.0293
-     18 H9          3.5592    0.3642    4.4618 H         1 MOL         0.0293
-     19 H10         2.4675   -0.6527    6.4345 H         1 MOL         0.3995
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 1
-     9    8    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_186894.mol2 b/mol2files_sybyl/mobley_186894.mol2
deleted file mode 100644
index 71f382dd..00000000
--- a/mol2files_sybyl/mobley_186894.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-mfc
-   12    11     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H5          0.5220    1.4330    0.6690 H         1 MOL      0.056600
-      2 C1          0.6260    0.3620    0.6050 C.3       1 MOL     -0.073900
-      3 H6          0.4990   -0.0630    1.6050 H         1 MOL      0.056600
-      4 C3          2.0310    0.0160    0.1210 C.3       1 MOL     -0.092500
-      5 H10         2.2060   -1.0480    0.0510 H         1 MOL      0.034200
-      6 H11         2.2020    0.4540   -0.8800 H         1 MOL      0.034200
-      7 H9          2.7770    0.4490    0.8080 H         1 MOL      0.039300
-      8 C2         -0.4270   -0.2180   -0.3330 C.3       1 MOL      0.011200
-      9 H7         -0.3070    0.2030   -1.3460 H         1 MOL      0.058800
-     10 H8         -0.3250   -1.2980   -0.4210 H         1 MOL      0.058800
-     11 S4         -2.1010    0.1860    0.2540 S.3       1 MOL     -0.383000
-     12 H12        -2.7860   -0.4290   -0.7300 H         1 MOL      0.199600
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    4 1   
-     4    2    8 1   
-     5    4    5 1   
-     6    4    6 1   
-     7    4    7 1   
-     8    8    9 1   
-     9    8   10 1   
-    10    8   11 1   
-    11   11   12 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 mfc         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_1873346.mol2 b/mol2files_sybyl/mobley_1873346.mol2
deleted file mode 100644
index 5f46ea8c..00000000
--- a/mol2files_sybyl/mobley_1873346.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-res
-   15    15     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H1          1.0000    1.8870    0.0360 H         1 MOL      0.042400
-      2 C1         -0.0030    1.4930    0.0200 C.3       1 MOL     -0.054000
-      3 H2         -0.5220    1.8810    0.9000 H         1 MOL      0.042800
-      4 H8         -0.5240    1.8970   -0.8650 H         1 MOL      0.046300
-      5 C2         -0.0510    0.0040    0.0060 C.ar      1 MOL     -0.077000
-      6 C3         -1.1440   -0.6990    0.5480 C.ar      1 MOL     -0.131000
-      7 H3         -1.9640   -0.1640    0.9880 H         1 MOL      0.130000
-      8 C5         -1.1810   -2.0830    0.5070 C.ar      1 MOL     -0.126700
-      9 H5         -2.0090   -2.6240    0.9080 H         1 MOL      0.129700
-     10 C7         -0.1270   -2.8080   -0.0720 C.ar      1 MOL     -0.134800
-     11 C6          0.9580   -2.1410   -0.6240 C.ar      1 MOL     -0.126800
-     12 H6          1.7810   -2.6720   -1.0770 H         1 MOL      0.129700
-     13 C4          1.0000   -0.7190   -0.5820 C.ar      1 MOL     -0.130700
-     14 H4          1.8570   -0.2100   -1.0160 H         1 MOL      0.130000
-     15 H7         -0.1520   -3.8930   -0.1210 H         1 MOL      0.129900
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    4 1   
-     4    2    5 1   
-     5    5    6 ar  
-     6    5   13 ar  
-     7    6    7 1   
-     8    6    8 ar  
-     9    8    9 1   
-    10    8   10 ar  
-    11   10   11 ar  
-    12   10   15 1   
-    13   11   12 1   
-    14   11   13 ar  
-    15   13   14 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 res         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_1875719.mol2 b/mol2files_sybyl/mobley_1875719.mol2
deleted file mode 100644
index 84383e0d..00000000
--- a/mol2files_sybyl/mobley_1875719.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-ZINC01648158
-   16    15     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -4.9840   -7.1490   -2.1410 C.3       1 MOL     -0.087800
-      2 C2         -5.8030   -7.3270   -0.8750 C.3       1 MOL     -0.183000
-      3 C3         -5.0240   -6.9740    0.3820 C.2       1 MOL      0.561600
-      4 O1         -3.8570   -6.5880    0.3440 O.2       1 MOL     -0.526300
-      5 C4         -5.7850   -7.1310    1.6890 C.3       1 MOL     -0.183000
-      6 C5         -4.9490   -6.7620    2.9010 C.3       1 MOL     -0.087800
-      7 H1         -5.5800   -7.4120   -3.0200 H         1 MOL      0.034500
-      8 H2         -4.6520   -6.1110   -2.2510 H         1 MOL      0.047400
-      9 H3         -4.0940   -7.7860   -2.1270 H         1 MOL      0.047300
-     10 H4         -6.6890   -6.6850   -0.9190 H         1 MOL      0.062000
-     11 H5         -6.1280   -8.3700   -0.7930 H         1 MOL      0.061900
-     12 H6         -6.6710   -6.4890    1.6470 H         1 MOL      0.062100
-     13 H7         -6.1100   -8.1730    1.7720 H         1 MOL      0.061800
-     14 H8         -5.5330   -6.8880    3.8190 H         1 MOL      0.034500
-     15 H9         -4.0590   -7.3950    2.9730 H         1 MOL      0.047400
-     16 H10        -4.6170   -5.7200    2.8480 H         1 MOL      0.047400
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    1    7 1   
-     3    1    8 1   
-     4    1    9 1   
-     5    2    3 1   
-     6    2   10 1   
-     7    2   11 1   
-     8    3    4 2   
-     9    3    5 1   
-    10    5    6 1   
-    11    5   12 1   
-    12    5   13 1   
-    13    6   14 1   
-    14    6   15 1   
-    15    6   16 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 MOL         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_1896013.mol2 b/mol2files_sybyl/mobley_1896013.mol2
deleted file mode 100644
index 4065ee96..00000000
--- a/mol2files_sybyl/mobley_1896013.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-d-xylose
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.3520   -0.7180   -0.7490 C.3       1 MOL         0.0942
-      2 C2          0.3580   -2.1200   -0.1520 C.3       1 MOL         0.0781
-      3 C3          0.9790   -3.1310   -1.1190 C.3       1 MOL         0.1435
-      4 C4          2.3190   -2.6090   -1.6400 C.3       1 MOL         0.1016
-      5 C5          2.2080   -1.1750   -2.1650 C.3       1 MOL         0.2994
-      6 O1          1.6550   -0.3160   -1.1640 O.3       1 MOL        -0.4394
-      7 O2         -0.9850   -2.4860    0.1440 O.3       1 MOL        -0.5704
-      8 O3          1.2210   -4.3590   -0.4300 O.3       1 MOL        -0.5582
-      9 O4          2.8090   -3.4530   -2.6760 O.3       1 MOL        -0.5719
-     10 O5          1.4910   -1.0970   -3.3960 O.3       1 MOL        -0.6200
-     11 H1         -0.3500   -0.6430   -1.5890 H         1 MOL         0.0593
-     12 H2          0.0010    0.0010   -0.0000 H         1 MOL         0.0690
-     13 H3          0.9190   -2.1200    0.7890 H         1 MOL         0.0397
-     14 H4          0.2950   -3.3680   -1.9400 H         1 MOL         0.1210
-     15 H5          3.0480   -2.6380   -0.8200 H         1 MOL         0.0532
-     16 H6          3.2120   -0.8000   -2.3870 H         1 MOL         0.0728
-     17 H7         -1.3170   -1.8320    0.7790 H         1 MOL         0.3996
-     18 H8          1.8300   -4.1500    0.2940 H         1 MOL         0.3916
-     19 H9          3.6550   -3.0760   -2.9650 H         1 MOL         0.4128
-     20 H10         1.4740   -0.1610   -3.6450 H         1 MOL         0.4243
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    6 1
-     3    2    3 1
-     4    2    7 1
-     5    3    4 1
-     6    3    8 1
-     7    4    5 1
-     8    4    9 1
-     9    5    6 1
-    10    5   10 1
-    11    1   11 1
-    12    1   12 1
-    13    2   13 1
-    14    3   14 1
-    15    4   15 1
-    16    5   16 1
-    17    7   17 1
-    18    8   18 1
-    19    9   19 1
-    20   10   20 1
diff --git a/mol2files_sybyl/mobley_1905088.mol2 b/mol2files_sybyl/mobley_1905088.mol2
deleted file mode 100644
index dfd2f02f..00000000
--- a/mol2files_sybyl/mobley_1905088.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-bb.xyz	      0.0000000
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0215    2.4020   -0.0111 C.ar      1 MOL        -0.1186
-      2 C2          1.3658    2.4101   -0.0064 C.ar      1 MOL        -0.1271
-      3 C3         -0.7037    1.1940   -0.0064 C.ar      1 MOL        -0.1271
-      4 C4          2.0664    1.2144    0.0000 C.ar      1 MOL        -0.1094
-      5 C5          0.0000    0.0000    0.0000 C.ar      1 MOL        -0.1094
-      6 C6          1.3900    0.0000    0.0000 C.ar      1 MOL        -0.0917
-      7 C7          2.1476   -1.2892   -0.0606 C.3       1 MOL         0.0613
-      8 Br1         2.5639   -1.9963    1.7317 Br        1 MOL        -0.1905
-      9 H1         -0.5664    3.3292   -0.0197 H         1 MOL         0.1313
-     10 H2          1.9001    3.3434   -0.0110 H         1 MOL         0.1325
-     11 H3         -1.7790    1.1814   -0.0110 H         1 MOL         0.1325
-     12 H4          3.1428    1.2261    0.0015 H         1 MOL         0.1325
-     13 H5         -0.5340   -0.9346    0.0014 H         1 MOL         0.1325
-     14 H6          1.5867   -2.0718   -0.5434 H         1 MOL         0.0756
-     15 H7          3.1039   -1.1802   -0.5441 H         1 MOL         0.0756
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
-    15    7   15 1
diff --git a/mol2files_sybyl/mobley_1922649.mol2 b/mol2files_sybyl/mobley_1922649.mol2
deleted file mode 100644
index 1860fe62..00000000
--- a/mol2files_sybyl/mobley_1922649.mol2
+++ /dev/null
@@ -1,60 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08038_AM1BCC_v1_0
-   26    26     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -3.6224    0.6659   -5.9464 C.ar      1 MOL        -0.0547
-      2 C2         -2.4977   -1.4160   -6.4993 C.ar      1 MOL        -0.0547
-      3 C3         -2.7050    0.8862   -4.9125 C.ar      1 MOL        -0.1423
-      4 C4         -1.5878   -1.1853   -5.4646 C.ar      1 MOL        -0.1423
-      5 C5         -3.5151   -0.4850   -6.7378 C.ar      1 MOL        -0.1778
-      6 C6         -1.6860   -0.0354   -4.6752 C.ar      1 MOL         0.1634
-      7 C7          1.8141    0.3652   -2.0635 C.3       1 MOL         0.1298
-      8 C8         -1.9104    2.3645   -0.8149 C.3       1 MOL         0.1298
-      9 N1         -4.4781   -0.7183   -7.8213 N.pl3     1 MOL         0.3147
-     10 O1         -5.3805    0.1160   -7.9802 O.3       1 MOL        -0.2025
-     11 O2         -4.3326   -1.7372   -8.5117 O.2       1 MOL        -0.2025
-     12 O3         -0.7450    0.0838   -3.6925 O.3       1 MOL        -0.4466
-     13 O4          0.5244    0.7716   -1.6497 O.3       1 MOL        -0.5100
-     14 O5         -1.8583    1.4703   -1.9090 O.3       1 MOL        -0.5100
-     15 P1         -0.4845    1.3805   -2.7636 P.3       1 MOL         1.1644
-     16 S1          0.1076    3.0070   -3.6418 S.2       1 MOL        -0.5640
-     17 H1         -4.4099    1.3977   -6.1179 H         1 MOL         0.1797
-     18 H2         -2.3999   -2.3168   -7.1016 H         1 MOL         0.1797
-     19 H3         -2.8212    1.7832   -4.3114 H         1 MOL         0.1726
-     20 H4         -0.7964   -1.9077   -5.2753 H         1 MOL         0.1726
-     21 H5          2.2669   -0.2240   -1.2619 H         1 MOL         0.0667
-     22 H6          2.4411    1.2405   -2.2502 H         1 MOL         0.0667
-     23 H7          1.7587   -0.2530   -2.9635 H         1 MOL         0.0667
-     24 H8         -2.8119    2.1514   -0.2348 H         1 MOL         0.0667
-     25 H9         -1.9629    3.3950   -1.1748 H         1 MOL         0.0667
-     26 H10        -1.0397    2.2397   -0.1660 H         1 MOL         0.0667
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    9 1
-     8    6   12 1
-     9    7   13 1
-    10    8   14 1
-    11    9   10 1
-    12    9   11 2
-    13   12   15 1
-    14   13   15 1
-    15   14   15 1
-    16   15   16 2
-    17    1   17 1
-    18    2   18 1
-    19    3   19 1
-    20    4   20 1
-    21    7   21 1
-    22    7   22 1
-    23    7   23 1
-    24    8   24 1
-    25    8   25 1
-    26    8   26 1
diff --git a/mol2files_sybyl/mobley_1923244.mol2 b/mol2files_sybyl/mobley_1923244.mol2
deleted file mode 100644
index 460d2b28..00000000
--- a/mol2files_sybyl/mobley_1923244.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-s61
-   14    13     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H3         -1.7780   -0.4710   -0.0910 H         1 MOL      0.032200
-      2 C1         -1.9780    0.0030   -1.0330 C.3       1 MOL     -0.092600
-      3 H2         -1.0410    0.3740   -1.4610 H         1 MOL      0.032100
-      4 H6         -2.5990    0.8750   -0.8330 H         1 MOL      0.032200
-      5 C3         -2.6860   -0.9260   -1.9960 C.3       1 MOL     -0.080400
-      6 H1         -2.0270   -1.7840   -2.2110 H         1 MOL      0.038200
-      7 H7         -2.8610   -0.4360   -2.9490 H         1 MOL      0.038200
-      8 C5         -4.0040   -1.4420   -1.4240 C.3       1 MOL     -0.080400
-      9 H10        -3.8030   -1.9500   -0.4810 H         1 MOL      0.038200
-     10 C7         -4.7040   -2.3870   -2.3750 C.3       1 MOL     -0.092600
-     11 H8         -4.0860   -3.2500   -2.5790 H         1 MOL      0.032200
-     12 H9         -5.6570   -2.7670   -1.9630 H         1 MOL      0.032100
-     13 H4         -4.9210   -1.9050   -3.3530 H         1 MOL      0.032200
-     14 H5         -4.6720   -0.5830   -1.2210 H         1 MOL      0.038200
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    4 1   
-     4    2    5 1   
-     5    5    6 1   
-     6    5    7 1   
-     7    5    8 1   
-     8    8    9 1   
-     9    8   10 1   
-    10    8   14 1   
-    11   10   11 1   
-    12   10   12 1   
-    13   10   13 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 s61         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_1929982.mol2 b/mol2files_sybyl/mobley_1929982.mol2
deleted file mode 100644
index 9879f282..00000000
--- a/mol2files_sybyl/mobley_1929982.mol2
+++ /dev/null
@@ -1,13 +0,0 @@
-@<TRIPOS>MOLECULE
-hydrogen_sulfide
-    3     2     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 S1         -0.8869    0.2325    0.9787 S.3       1 MOL        -0.4391
-      2 H1         -0.4014    1.4557    1.2363 H         1 MOL         0.2195
-      3 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.2195
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
diff --git a/mol2files_sybyl/mobley_194273.mol2 b/mol2files_sybyl/mobley_194273.mol2
deleted file mode 100644
index e747e0b4..00000000
--- a/mol2files_sybyl/mobley_194273.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08013_AM1BCC_v1_0
-   27    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -6.3828   -4.2597   -5.5711 C.2       1 MOL        -0.2519
-      2 C2         -5.3319   -5.0928   -5.4924 C.2       1 MOL         0.1363
-      3 C3         -6.3447   -2.9817   -4.7810 C.2       1 MOL         0.7329
-      4 C4         -4.1546   -3.6354   -3.9389 C.2       1 MOL         0.8091
-      5 C5         -5.1875   -6.4068   -6.2114 C.3       1 MOL        -0.0894
-      6 C6         -6.2982   -2.5678   -1.1471 C.3       1 MOL        -0.0915
-      7 C7         -5.0452   -0.2787   -4.0479 C.3       1 MOL        -0.1094
-      8 C8         -6.2576   -1.3962   -2.1193 C.3       1 MOL        -0.0955
-      9 C9         -5.1353   -1.5314   -3.1687 C.3       1 MOL         0.1119
-     10 N1         -4.2639   -4.7629   -4.6994 N.am      1 MOL        -0.4694
-     11 N2         -5.2276   -2.7621   -3.9792 N.am      1 MOL        -0.4780
-     12 O1         -7.2791   -2.1842   -4.8650 O.2       1 MOL        -0.5910
-     13 O2         -3.1315   -3.4690   -3.2781 O.2       1 MOL        -0.6388
-     14 Br1        -7.9090   -4.5740   -6.6099 Br        1 MOL        -0.0137
-     15 H1         -4.3004   -6.3876   -6.8543 H         1 MOL         0.0738
-     16 H2         -6.0399   -6.6621   -6.8447 H         1 MOL         0.0738
-     17 H3         -5.0664   -7.2199   -5.4869 H         1 MOL         0.0738
-     18 H4         -5.3343   -2.6943   -0.6445 H         1 MOL         0.0347
-     19 H5         -7.0594   -2.3931   -0.3800 H         1 MOL         0.0347
-     20 H6         -6.5474   -3.5029   -1.6576 H         1 MOL         0.0347
-     21 H7         -5.9743   -0.0828   -4.5908 H         1 MOL         0.0502
-     22 H8         -4.8293    0.6042   -3.4366 H         1 MOL         0.0502
-     23 H9         -4.2422   -0.3816   -4.7858 H         1 MOL         0.0502
-     24 H10        -7.2392   -1.2912   -2.5920 H         1 MOL         0.0610
-     25 H11        -6.0956   -0.4765   -1.5431 H         1 MOL         0.0610
-     26 H12        -4.1957   -1.5596   -2.6031 H         1 MOL         0.0868
-     27 H13        -3.4622   -5.3822   -4.6391 H         1 MOL         0.3539
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    1   14 1
-     4    2    5 1
-     5    2   10 1
-     6    3   11 am
-     7    3   12 2
-     8    4   10 am
-     9    4   11 am
-    10    4   13 2
-    11    6    8 1
-    12    7    9 1
-    13    8    9 1
-    14    9   11 1
-    15    5   15 1
-    16    5   16 1
-    17    5   17 1
-    18    6   18 1
-    19    6   19 1
-    20    6   20 1
-    21    7   21 1
-    22    7   22 1
-    23    7   23 1
-    24    8   24 1
-    25    8   25 1
-    26    9   26 1
-    27   10   27 1
diff --git a/mol2files_sybyl/mobley_1944394.mol2 b/mol2files_sybyl/mobley_1944394.mol2
deleted file mode 100644
index 54bc1000..00000000
--- a/mol2files_sybyl/mobley_1944394.mol2
+++ /dev/null
@@ -1,89 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_023
-   40    41     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          4.6570    1.3350    7.0000 C.ar      1 MOL        -0.1260
-      2 C2         -0.7640   -3.2210    5.8390 C.ar      1 MOL        -0.1260
-      3 C3          4.9590   -0.0250    6.9300 C.ar      1 MOL        -0.1328
-      4 C4          3.6980    1.8810    6.1470 C.ar      1 MOL        -0.1328
-      5 C5          0.5120   -3.7690    5.9620 C.ar      1 MOL        -0.1328
-      6 C6         -0.9420   -2.0110    5.1700 C.ar      1 MOL        -0.1328
-      7 C7          4.3010   -0.8390    6.0070 C.ar      1 MOL        -0.1117
-      8 C8          3.0400    1.0680    5.2240 C.ar      1 MOL        -0.1117
-      9 C9          1.6110   -3.1070    5.4160 C.ar      1 MOL        -0.1117
-     10 C10         0.1570   -1.3480    4.6230 C.ar      1 MOL        -0.1117
-     11 C11         3.3420   -0.2920    5.1540 C.ar      1 MOL        -0.0963
-     12 C12         1.4340   -1.8960    4.7460 C.ar      1 MOL        -0.0963
-     13 C13         1.5710   -0.4880   -1.7140 C.3       1 MOL         0.1576
-     14 C14         0.1110   -1.8860   -0.4160 C.3       1 MOL         0.1576
-     15 C15         1.6470   -0.4040    0.6860 C.3       1 MOL         0.1658
-     16 C16         2.0250   -1.2580    1.8820 C.3       1 MOL         0.1264
-     17 C17         2.6280   -1.1750    4.1520 C.3       1 MOL         0.2377
-     18 N1          1.4310   -1.2600   -0.4800 N.3       1 MOL        -0.7406
-     19 O1          2.2690   -0.4190    3.0030 O.3       1 MOL        -0.4236
-     20 H1          5.1680    1.9680    7.7190 H         1 MOL         0.1305
-     21 H2         -1.6200   -3.7380    6.2640 H         1 MOL         0.1305
-     22 H3          5.7050   -0.4510    7.5940 H         1 MOL         0.1310
-     23 H4          3.4620    2.9400    6.2020 H         1 MOL         0.1310
-     24 H5          0.6510   -4.7120    6.4830 H         1 MOL         0.1310
-     25 H6         -1.9360   -1.5840    5.0730 H         1 MOL         0.1310
-     26 H7          4.5430   -1.8970    5.9590 H         1 MOL         0.1367
-     27 H8          2.2950    1.5020    4.5640 H         1 MOL         0.1367
-     28 H9          2.6020   -3.5410    5.5170 H         1 MOL         0.1367
-     29 H10         0.0090   -0.4050    4.1030 H         1 MOL         0.1367
-     30 H11         2.5590   -0.0220   -1.7560 H         1 MOL         0.0317
-     31 H12         0.8100    0.2960   -1.7580 H         1 MOL         0.0317
-     32 H13         1.4520   -1.1400   -2.5830 H         1 MOL         0.0317
-     33 H14         0.0130   -2.4620    0.5080 H         1 MOL         0.0317
-     34 H15        -0.0300   -2.5590   -1.2660 H         1 MOL         0.0317
-     35 H16        -0.6710   -1.1230   -0.4400 H         1 MOL         0.0317
-     36 H17         0.7270    0.1580    0.8740 H         1 MOL         0.0442
-     37 H18         2.4530    0.2980    0.4490 H         1 MOL         0.0442
-     38 H19         2.9440   -1.8140    1.6700 H         1 MOL         0.0397
-     39 H20         1.2300   -1.9660    2.1380 H         1 MOL         0.0397
-     40 H21         3.3380   -1.9220    3.7750 H         1 MOL         0.0507
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    2    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7   11 ar
-    10    8   11 ar
-    11    9   12 ar
-    12   10   12 ar
-    13   11   17 1
-    14   12   17 1
-    15   13   18 1
-    16   14   18 1
-    17   15   16 1
-    18   15   18 1
-    19   16   19 1
-    20   17   19 1
-    21    1   20 1
-    22    2   21 1
-    23    3   22 1
-    24    4   23 1
-    25    5   24 1
-    26    6   25 1
-    27    7   26 1
-    28    8   27 1
-    29    9   28 1
-    30   10   29 1
-    31   13   30 1
-    32   13   31 1
-    33   13   32 1
-    34   14   33 1
-    35   14   34 1
-    36   14   35 1
-    37   15   36 1
-    38   15   37 1
-    39   16   38 1
-    40   16   39 1
-    41   17   40 1
diff --git a/mol2files_sybyl/mobley_1952272.mol2 b/mol2files_sybyl/mobley_1952272.mol2
deleted file mode 100644
index e7a7ebbc..00000000
--- a/mol2files_sybyl/mobley_1952272.mol2
+++ /dev/null
@@ -1,21 +0,0 @@
-@<TRIPOS>MOLECULE
-nitromethane
-    7     6     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0498   -1.0800    0.1408 C.3       1 MOL        -0.0988
-      2 N1         -0.9541   -1.6164   -0.8788 N.pl3     1 MOL         0.2335
-      3 O1         -1.0592   -0.9955   -1.9554 O.3       1 MOL        -0.2092
-      4 O2         -1.5581   -2.6771   -0.6220 O.2       1 MOL        -0.2092
-      5 H1         -0.4683   -1.3356    1.1145 H         1 MOL         0.0946
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0946
-      7 H3          0.9232   -1.5476   -0.0111 H         1 MOL         0.0946
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    2    4 2
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
diff --git a/mol2files_sybyl/mobley_1963873.mol2 b/mol2files_sybyl/mobley_1963873.mol2
deleted file mode 100644
index ae6d2862..00000000
--- a/mol2files_sybyl/mobley_1963873.mol2
+++ /dev/null
@@ -1,31 +0,0 @@
-@<TRIPOS>MOLECULE
-N_methylacetamide
-   12    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2718   -0.8050    1.5134 C.2       1 MOL         0.6526
-      2 C2          0.1409    0.0891    1.0806 C.3       1 MOL        -0.1705
-      3 C3          1.8252   -3.2057    1.8648 C.3       1 MOL         0.0836
-      4 N1          0.9132   -2.1421    1.5109 N.am      1 MOL        -0.5833
-      5 O1          2.3768   -0.3562    1.8069 O.2       1 MOL        -0.6076
-      6 H1          0.3773    1.1276    1.3290 H         1 MOL         0.0639
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0639
-      8 H3         -0.7842   -0.1901    1.5931 H         1 MOL         0.0639
-      9 H4          1.8142   -3.3308    2.9494 H         1 MOL         0.0423
-     10 H5          2.8283   -2.9365    1.5269 H         1 MOL         0.0423
-     11 H6          1.4996   -4.1264    1.3760 H         1 MOL         0.0423
-     12 H7         -0.0367   -2.3874    1.2477 H         1 MOL         0.3070
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    4 am
-     3    1    5 2
-     4    3    4 1
-     5    2    6 1
-     6    2    7 1
-     7    2    8 1
-     8    3    9 1
-     9    3   10 1
-    10    3   11 1
-    11    4   12 1
diff --git a/mol2files_sybyl/mobley_197466.mol2 b/mol2files_sybyl/mobley_197466.mol2
deleted file mode 100644
index 7ab02f10..00000000
--- a/mol2files_sybyl/mobley_197466.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_cyclopropyl_ketone
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.3856    0.7991    3.1697 C.2       1 MOL         0.5887
-      2 C2          0.0374    1.7911    2.9135 C.3       1 MOL        -0.1061
-      3 C3          0.7572    2.0269    1.6180 C.3       1 MOL        -0.1061
-      4 C4          1.0817    0.8320    2.4501 C.3       1 MOL        -0.2464
-      5 C5          3.0370   -0.5476    3.2860 C.3       1 MOL        -0.1942
-      6 O1          2.8712    1.8269    3.6260 O.2       1 MOL        -0.5294
-      7 H1          0.2855    2.4276    3.7540 H         1 MOL         0.0776
-      8 H2         -1.0059    1.5037    2.8629 H         1 MOL         0.0776
-      9 H3          0.1969    1.8985    0.6999 H         1 MOL         0.0776
-     10 H4          1.4893    2.8247    1.5874 H         1 MOL         0.0776
-     11 H5          0.7592   -0.1323    2.0943 H         1 MOL         0.0950
-     12 H6          2.3792   -1.2299    3.8304 H         1 MOL         0.0627
-     13 H7          3.2473   -0.9426    2.2889 H         1 MOL         0.0627
-     14 H8          3.9785   -0.4534    3.8341 H         1 MOL         0.0627
-@<TRIPOS>BOND
-     1    1    4 1
-     2    1    5 1
-     3    1    6 2
-     4    2    3 1
-     5    2    4 1
-     6    3    4 1
-     7    2    7 1
-     8    2    8 1
-     9    3    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
-    13    5   13 1
-    14    5   14 1
diff --git a/mol2files_sybyl/mobley_1976156.mol2 b/mol2files_sybyl/mobley_1976156.mol2
deleted file mode 100644
index 4ad49326..00000000
--- a/mol2files_sybyl/mobley_1976156.mol2
+++ /dev/null
@@ -1,63 +0,0 @@
-@<TRIPOS>MOLECULE
-nonanal
-   28    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.4906   -9.7367   -2.7708 C.2       1 MOL         0.5603
-      2 C2         -1.1900   -0.0012   -0.4312 C.3       1 MOL        -0.0897
-      3 C3         -0.4461   -8.7156   -2.1680 C.3       1 MOL        -0.1982
-      4 C4         -1.7146   -1.4252   -0.3268 C.3       1 MOL        -0.0780
-      5 C5          0.0932   -7.2881   -2.1930 C.3       1 MOL        -0.0711
-      6 C6         -0.7679   -2.4187   -1.0013 C.3       1 MOL        -0.0772
-      7 C7         -0.8808   -6.2838   -1.5688 C.3       1 MOL        -0.0774
-      8 C8         -1.2866   -3.8594   -0.9868 C.3       1 MOL        -0.0768
-      9 C9         -0.3279   -4.8578   -1.6394 C.3       1 MOL        -0.0770
-     10 O1          1.6172   -9.4949   -3.1899 O.2       1 MOL        -0.5226
-     11 H1          0.0797  -10.7592   -2.8368 H         1 MOL        -0.0086
-     12 H2         -1.0883    0.3043   -1.4775 H         1 MOL         0.0317
-     13 H3         -1.8792    0.6933    0.0596 H         1 MOL         0.0317
-     14 H4         -0.2119    0.0927    0.0514 H         1 MOL         0.0317
-     15 H5         -0.6743   -9.0269   -1.1432 H         1 MOL         0.0680
-     16 H6         -1.3749   -8.7636   -2.7473 H         1 MOL         0.0680
-     17 H7         -2.7049   -1.4781   -0.7933 H         1 MOL         0.0375
-     18 H8         -1.8382   -1.6752    0.7322 H         1 MOL         0.0375
-     19 H9          0.2716   -7.0032   -3.2373 H         1 MOL         0.0458
-     20 H10         1.0607   -7.2385   -1.6787 H         1 MOL         0.0458
-     21 H11         0.2172   -2.3773   -0.5206 H         1 MOL         0.0389
-     22 H12        -0.6211   -2.1195   -2.0467 H         1 MOL         0.0389
-     23 H13        -1.0750   -6.5460   -0.5226 H         1 MOL         0.0414
-     24 H14        -1.8414   -6.3306   -2.0961 H         1 MOL         0.0414
-     25 H15        -2.2449   -3.8824   -1.5206 H         1 MOL         0.0388
-     26 H16        -1.4937   -4.1651    0.0461 H         1 MOL         0.0388
-     27 H17        -0.1638   -4.5791   -2.6872 H         1 MOL         0.0401
-     28 H18         0.6456   -4.8270   -1.1375 H         1 MOL         0.0401
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1   10 2
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    7 1
-     7    6    8 1
-     8    7    9 1
-     9    8    9 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    6   22 1
-    22    7   23 1
-    23    7   24 1
-    24    8   25 1
-    25    8   26 1
-    26    9   27 1
-    27    9   28 1
diff --git a/mol2files_sybyl/mobley_1977493.mol2 b/mol2files_sybyl/mobley_1977493.mol2
deleted file mode 100644
index 282a8cfe..00000000
--- a/mol2files_sybyl/mobley_1977493.mol2
+++ /dev/null
@@ -1,29 +0,0 @@
-@<TRIPOS>MOLECULE
-1_chloropropane@0
-   11    10     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.4629   -0.6320    1.1402 C.3       1 MOL        -0.0935
-      2 C2          1.2940    0.5326    1.6594 C.3       1 MOL         0.0858
-      3 C3          0.7106    1.1851    2.9072 C.3       1 MOL         0.0412
-      4 Cl1         0.7432    0.0916    4.3096 Cl        1 MOL        -0.2021
-      5 H1         -0.5678   -0.3205    0.9431 H         1 MOL         0.0382
-      6 H2          0.8874   -1.0074    0.2035 H         1 MOL         0.0382
-      7 H3          0.4423   -1.4630    1.8515 H         1 MOL         0.0382
-      8 H4          2.3182    0.1928    1.8537 H         1 MOL        -0.0350
-      9 H5          1.3576    1.2906    0.8696 H         1 MOL        -0.0350
-     10 H6         -0.3268    1.4926    2.7441 H         1 MOL         0.0621
-     11 H7          1.2924    2.0722    3.1747 H         1 MOL         0.0621
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    5 1
-     3    1    6 1
-     4    1    7 1
-     5    2    3 1
-     6    2    8 1
-     7    2    9 1
-     8    3    4 1
-     9    3   10 1
-    10    3   11 1
diff --git a/mol2files_sybyl/mobley_1987439.mol2 b/mol2files_sybyl/mobley_1987439.mol2
deleted file mode 100644
index cd5d2af0..00000000
--- a/mol2files_sybyl/mobley_1987439.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-135_trimethylbenzene
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8994   -1.0130   -0.0784 C.ar      1 MOL        -0.1355
-      2 C2          0.8129   -0.3274    1.9678 C.ar      1 MOL        -0.1355
-      3 C3          2.9471   -1.4565    2.0530 C.ar      1 MOL        -0.1355
-      4 C4          0.8258   -0.4081    0.5753 C.ar      1 MOL        -0.0613
-      5 C5          2.9600   -1.5372    0.6605 C.ar      1 MOL        -0.0613
-      6 C6          1.8736   -0.8516    2.7066 C.ar      1 MOL        -0.0613
-      7 C7         -0.3076    0.1530   -0.2153 C.3       1 MOL        -0.0599
-      8 C8          4.1077   -2.1844   -0.0386 C.3       1 MOL        -0.0599
-      9 C9          1.8596   -0.7651    4.1956 C.3       1 MOL        -0.0599
-     10 H1          1.9097   -1.0760   -1.1642 H         1 MOL         0.1299
-     11 H2         -0.0237    0.1452    2.4769 H         1 MOL         0.1299
-     12 H3          3.7745   -1.8646    2.6287 H         1 MOL         0.1299
-     13 H4         -1.1955   -0.4831   -0.1142 H         1 MOL         0.0423
-     14 H5         -0.5650    1.1657    0.1209 H         1 MOL         0.0423
-     15 H6         -0.0521    0.2272   -1.2804 H         1 MOL         0.0423
-     16 H7          4.8777   -2.4798    0.6845 H         1 MOL         0.0423
-     17 H8          3.7861   -3.0779   -0.5891 H         1 MOL         0.0423
-     18 H9          4.5613   -1.5053   -0.7722 H         1 MOL         0.0423
-     19 H10         2.7703   -0.2730    4.5580 H         1 MOL         0.0423
-     20 H11         0.9911   -0.1970    4.5534 H         1 MOL         0.0423
-     21 H12         1.7972   -1.7616    4.6518 H         1 MOL         0.0423
-@<TRIPOS>BOND
-     1    1    4 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    6 ar
-     5    3    5 ar
-     6    3    6 ar
-     7    4    7 1
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
-    20    9   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_2005792.mol2 b/mol2files_sybyl/mobley_2005792.mol2
deleted file mode 100644
index 29765809..00000000
--- a/mol2files_sybyl/mobley_2005792.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-TMP
-   22    23     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -1.3270   -6.3390   -1.1210 C.ar      1 MOL     -0.127700
-      2 C2         -0.7590   -5.6580   -2.1940 C.ar      1 MOL     -0.130800
-      3 C3          0.3850   -4.8790   -2.0030 C.ar      1 MOL     -0.118600
-      4 C4          0.9840   -4.7640   -0.7360 C.ar      1 MOL     -0.038000
-      5 C5          0.3930   -5.4610    0.3330 C.ar      1 MOL     -0.118600
-      6 C6         -0.7510   -6.2410    0.1420 C.ar      1 MOL     -0.130800
-      7 C7          2.1920   -3.9410   -0.5340 C.ar      1 MOL     -0.038000
-      8 C8          3.2990   -4.0510   -1.3950 C.ar      1 MOL     -0.118600
-      9 C9          4.4430   -3.2720   -1.2040 C.ar      1 MOL     -0.130800
-     10 C10         4.5030   -2.3660   -0.1490 C.ar      1 MOL     -0.127700
-     11 C11         3.4190   -2.2390    0.7160 C.ar      1 MOL     -0.130800
-     12 C12         2.2750   -3.0190    0.5250 C.ar      1 MOL     -0.118600
-     13 H1         -2.2160   -6.9450   -1.2700 H         1 MOL      0.131300
-     14 H2         -1.2060   -5.7300   -3.1820 H         1 MOL      0.131700
-     15 H3          0.8000   -4.3500   -2.8600 H         1 MOL      0.134900
-     16 H4          0.8250   -5.4120    1.3310 H         1 MOL      0.134900
-     17 H5         -1.1900   -6.7730    0.9820 H         1 MOL      0.131700
-     18 H6          3.2860   -4.7580   -2.2220 H         1 MOL      0.134800
-     19 H7          5.2880   -3.3750   -1.8790 H         1 MOL      0.131700
-     20 H8          5.3910   -1.7600   -0.0000 H         1 MOL      0.131300
-     21 H9          3.4600   -1.5320    1.5390 H         1 MOL      0.131700
-     22 H10         1.4400   -2.8900    1.2110 H         1 MOL      0.134900
-@<TRIPOS>BOND
-     1    1    2 ar  
-     2    1    6 ar  
-     3    1   13 1   
-     4    2    3 ar  
-     5    2   14 1   
-     6    3    4 ar  
-     7    3   15 1   
-     8    4    5 ar  
-     9    4    7 1   
-    10    5    6 ar  
-    11    5   16 1   
-    12    6   17 1   
-    13    7    8 ar  
-    14    7   12 ar  
-    15    8    9 ar  
-    16    8   18 1   
-    17    9   10 ar  
-    18    9   19 1   
-    19   10   11 ar  
-    20   10   20 1   
-    21   11   12 ar  
-    22   11   21 1   
-    23   12   22 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 TMP         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_2023925.mol2 b/mol2files_sybyl/mobley_2023925.mol2
deleted file mode 100644
index 80947e9d..00000000
--- a/mol2files_sybyl/mobley_2023925.mol2
+++ /dev/null
@@ -1,31 +0,0 @@
-@<TRIPOS>MOLECULE
-isoflurane
-   12    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0671   -1.4261    2.2066 C.3       1 MOL         0.2120
-      2 C2         -2.0898   -0.9930    1.0491 C.3       1 MOL         0.6027
-      3 C3          0.3612   -2.3453    3.3303 C.3       1 MOL         0.6334
-      4 O1         -1.2351   -1.9787    1.6027 O.3       1 MOL        -0.4340
-      5 F1         -2.4893   -0.1814    2.0592 F         1 MOL        -0.2236
-      6 F2         -3.2016   -1.6005    0.5684 F         1 MOL        -0.2236
-      7 F3         -0.5966   -2.4402    4.2787 F         1 MOL        -0.2247
-      8 F4          1.4763   -1.8725    3.9319 F         1 MOL        -0.2247
-      9 F5          0.6326   -3.5910    2.8863 F         1 MOL        -0.2247
-     10 Cl1         1.2374   -1.3110    0.9970 Cl        1 MOL        -0.1144
-     11 H1         -0.2622   -0.4235    2.6032 H         1 MOL         0.1179
-     12 H2         -1.6121   -0.3928    0.2686 H         1 MOL         0.1036
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    4 1
-     3    1   10 1
-     4    2    4 1
-     5    2    5 1
-     6    2    6 1
-     7    3    7 1
-     8    3    8 1
-     9    3    9 1
-    10    1   11 1
-    11    2   12 1
diff --git a/mol2files_sybyl/mobley_2043882.mol2 b/mol2files_sybyl/mobley_2043882.mol2
deleted file mode 100644
index 38703bdf..00000000
--- a/mol2files_sybyl/mobley_2043882.mol2
+++ /dev/null
@@ -1,54 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_cyclohexyl_ketone
-   23    23     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.9221    0.2617   -0.5381 C.2       1 MOL         0.5630
-      2 C2         -3.6084   -2.8787   -1.7939 C.3       1 MOL        -0.0753
-      3 C3         -2.1232   -3.2080   -1.6774 C.3       1 MOL        -0.0753
-      4 C4         -3.8300   -1.4772   -2.3548 C.3       1 MOL        -0.0753
-      5 C5         -1.3753   -2.1559   -0.8628 C.3       1 MOL        -0.0656
-      6 C6         -3.0859   -0.4210   -1.5420 C.3       1 MOL        -0.0656
-      7 C7         -1.5959   -0.7476   -1.4194 C.3       1 MOL        -0.1591
-      8 C8          0.5158    0.5784   -0.8484 C.3       1 MOL        -0.1972
-      9 O1         -1.5152    0.8025    0.3940 O.2       1 MOL        -0.5321
-     10 H1         -4.1005   -3.6161   -2.4380 H         1 MOL         0.0396
-     11 H2         -4.0771   -2.9538   -0.8049 H         1 MOL         0.0396
-     12 H3         -1.9987   -4.1921   -1.2115 H         1 MOL         0.0419
-     13 H4         -1.6840   -3.2714   -2.6806 H         1 MOL         0.0419
-     14 H5         -3.4875   -1.4428   -3.3964 H         1 MOL         0.0419
-     15 H6         -4.9018   -1.2483   -2.3632 H         1 MOL         0.0419
-     16 H7         -1.7070   -2.2018    0.1830 H         1 MOL         0.0452
-     17 H8         -0.3040   -2.3919   -0.8555 H         1 MOL         0.0452
-     18 H9         -3.2174    0.5624   -2.0098 H         1 MOL         0.0452
-     19 H10        -3.5360   -0.3484   -0.5430 H         1 MOL         0.0452
-     20 H11        -1.1252   -0.6701   -2.4072 H         1 MOL         0.0680
-     21 H12         1.1183   -0.3290   -0.7587 H         1 MOL         0.0623
-     22 H13         0.5915    0.9833   -1.8605 H         1 MOL         0.0623
-     23 H14         0.8906    1.3230   -0.1407 H         1 MOL         0.0623
-@<TRIPOS>BOND
-     1    1    7 1
-     2    1    8 1
-     3    1    9 2
-     4    2    3 1
-     5    2    4 1
-     6    3    5 1
-     7    4    6 1
-     8    5    7 1
-     9    6    7 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    3   13 1
-    14    4   14 1
-    15    4   15 1
-    16    5   16 1
-    17    5   17 1
-    18    6   18 1
-    19    6   19 1
-    20    7   20 1
-    21    8   21 1
-    22    8   22 1
-    23    8   23 1
diff --git a/mol2files_sybyl/mobley_2049967.mol2 b/mol2files_sybyl/mobley_2049967.mol2
deleted file mode 100644
index e304ee88..00000000
--- a/mol2files_sybyl/mobley_2049967.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-mfc
-   12    11     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H5          1.1270    0.4020    1.0640 H         1 MOL      0.056700
-      2 C1          0.9100   -0.0490    0.1030 C.3       1 MOL     -0.010200
-      3 H6          1.1080   -1.1380    0.1670 H         1 MOL      0.056700
-      4 C3          1.8270    0.5490   -0.9350 C.3       1 MOL     -0.085200
-      5 H7          2.8890    0.3680   -0.6780 H         1 MOL      0.041000
-      6 H8          1.6780    0.0870   -1.9150 H         1 MOL      0.048800
-      7 H9          1.7200    1.6200   -1.0310 H         1 MOL      0.048700
-      8 S2         -0.8130    0.2310   -0.3400 S.3       1 MOL     -0.299000
-      9 C4         -1.6050   -0.5970    1.0310 C.3       1 MOL     -0.042000
-     10 H10        -2.6990   -0.5140    0.9610 H         1 MOL      0.077700
-     11 H11        -1.3350   -1.6420    1.0660 H         1 MOL      0.053400
-     12 H12        -1.3020   -0.1070    1.9960 H         1 MOL      0.053500
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    4 1   
-     4    2    8 1   
-     5    4    5 1   
-     6    4    6 1   
-     7    4    7 1   
-     8    8    9 1   
-     9    9   10 1   
-    10    9   11 1   
-    11    9   12 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 mfc         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_20524.mol2 b/mol2files_sybyl/mobley_20524.mol2
deleted file mode 100644
index 00d17c94..00000000
--- a/mol2files_sybyl/mobley_20524.mol2
+++ /dev/null
@@ -1,37 +0,0 @@
-@<TRIPOS>MOLECULE
-TMP
-   13    13     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         26.6760    5.5420    3.3280 C.ar      1 MOL     -0.156600
-      2 C2         27.4690    6.6640    3.5940 C.ar      1 MOL      0.122900
-      3 C3         25.9730    4.9200    4.3660 C.ar      1 MOL     -0.097000
-      4 C4         27.5590    7.1650    4.8980 C.ar      1 MOL     -0.213300
-      5 O5         28.1580    7.2730    2.5770 O.3       1 MOL     -0.498700
-      6 C6         26.0620    5.4200    5.6700 C.ar      1 MOL     -0.165500
-      7 C7         26.8560    6.5420    5.9360 C.ar      1 MOL     -0.091600
-      8 H1         26.6080    5.1630    2.3380 H         1 MOL      0.149700
-      9 H2         25.3710    4.0680    4.1640 H         1 MOL      0.133900
-     10 H3         28.1610    8.0150    5.1000 H         1 MOL      0.132600
-     11 H4         25.5290    4.9480    6.4570 H         1 MOL      0.133300
-     12 H5         26.9240    6.9220    6.9250 H         1 MOL      0.132100
-     13 H6         29.0750    7.4850    2.8810 H         1 MOL      0.418300
-@<TRIPOS>BOND
-     1    1    2 ar  
-     2    1    3 ar  
-     3    1    8 1   
-     4    2    4 ar  
-     5    2    5 1   
-     6    3    6 ar  
-     7    3    9 1   
-     8    4    7 ar  
-     9    4   10 1   
-    10    5   13 1   
-    11    6    7 ar  
-    12    6   11 1   
-    13    7   12 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 TMP         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_2068538.mol2 b/mol2files_sybyl/mobley_2068538.mol2
deleted file mode 100644
index 3ec22cc3..00000000
--- a/mol2files_sybyl/mobley_2068538.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-s60
-   11    10     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -1.9970   -0.0150   -1.0150 C.3       1 MOL     -0.092700
-      2 H1         -1.8650   -0.1010   -2.0560 H         1 MOL      0.032300
-      3 H2         -1.2160    0.6620   -0.6290 H         1 MOL      0.031600
-      4 C2         -1.9010   -1.3490   -0.2820 C.3       1 MOL     -0.081200
-      5 H4         -0.9110   -1.8040   -0.4910 H         1 MOL      0.037100
-      6 H5         -2.0210   -1.1860    0.7610 H         1 MOL      0.037100
-      7 C8         -2.9810   -2.3160   -0.7890 C.3       1 MOL     -0.092700
-      8 H3         -2.9070   -3.3000   -0.2920 H         1 MOL      0.031600
-      9 H6         -3.9730   -1.9150   -0.6320 H         1 MOL      0.032300
-     10 H7         -2.8900   -2.5100   -1.8690 H         1 MOL      0.032300
-     11 H8         -2.9800    0.4660   -0.8200 H         1 MOL      0.032300
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    1    3 1   
-     3    1    4 1   
-     4    1   11 1   
-     5    4    5 1   
-     6    4    6 1   
-     7    4    7 1   
-     8    7    8 1   
-     9    7    9 1   
-    10    7   10 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 s60         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_2078467.mol2 b/mol2files_sybyl/mobley_2078467.mol2
deleted file mode 100644
index 6d8c7aa5..00000000
--- a/mol2files_sybyl/mobley_2078467.mol2
+++ /dev/null
@@ -1,74 +0,0 @@
-@<TRIPOS>MOLECULE
-ibuprofen
-   33    33     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6110    2.1910   -0.8100 C.ar      1 MOL        -0.1316
-      2 C2         -2.5150    3.1790    0.3010 C.ar      1 MOL        -0.1289
-      3 C3         -1.1620    2.5210   -2.0480 C.ar      1 MOL        -0.1132
-      4 C4         -3.0660    3.5090   -0.9370 C.ar      1 MOL        -0.1102
-      5 C5         -1.2870    2.5200    0.3650 C.ar      1 MOL        -0.0656
-      6 C6         -2.3900    3.1800   -2.1110 C.ar      1 MOL        -0.1002
-      7 C7         -4.3140    2.8250   -3.6930 C.2       1 MOL         0.6410
-      8 C8         -3.1670    5.0500   -3.6450 C.3       1 MOL        -0.0908
-      9 C9         -0.6890   -0.3470    1.2670 C.3       1 MOL        -0.0923
-     10 C10        -0.4950    0.5290    3.6040 C.3       1 MOL        -0.0916
-     11 C11        -0.6900    2.1630    1.7040 C.3       1 MOL        -0.0376
-     12 C12        -2.9790    3.5340   -3.4350 C.3       1 MOL        -0.0551
-     13 C13        -1.1090    0.7730    2.2230 C.3       1 MOL        -0.0642
-     14 O1         -4.8600    2.0690   -2.9000 O.2       1 MOL        -0.5515
-     15 O2         -4.8420    3.1110   -4.9130 O.3       1 MOL        -0.6071
-     16 H1          0.3460    1.6770   -0.7700 H         1 MOL         0.1340
-     17 H2         -3.0490    3.4390    1.2120 H         1 MOL         0.1357
-     18 H3         -0.6280    2.2620   -2.9580 H         1 MOL         0.1326
-     19 H4         -4.0230    4.0220   -0.9770 H         1 MOL         0.1520
-     20 H5         -3.8370    5.4820   -2.8940 H         1 MOL         0.0574
-     21 H6         -2.2040    5.5690   -3.5840 H         1 MOL         0.0523
-     22 H7         -3.6050    5.2740   -4.6250 H         1 MOL         0.0438
-     23 H8          0.3970   -0.3570    1.1210 H         1 MOL         0.0314
-     24 H9         -1.1630   -0.2340    0.2880 H         1 MOL         0.0411
-     25 H10        -0.9850   -1.3240    1.6620 H         1 MOL         0.0349
-     26 H11         0.5980    0.5550    3.5540 H         1 MOL         0.0338
-     27 H12        -0.8210    1.2880    4.3230 H         1 MOL         0.0328
-     28 H13        -0.7870   -0.4530    3.9910 H         1 MOL         0.0365
-     29 H14         0.4050    2.2280    1.6540 H         1 MOL         0.0490
-     30 H15        -0.9980    2.9350    2.4220 H         1 MOL         0.0504
-     31 H16        -2.2940    3.1890   -4.2340 H         1 MOL         0.0862
-     32 H17        -2.2000    0.7360    2.3310 H         1 MOL         0.0522
-     33 H18        -5.6940    2.6690   -5.1150 H         1 MOL         0.4429
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5   11 1
-     8    6   12 1
-     9    7   12 1
-    10    7   14 2
-    11    7   15 1
-    12    8   12 1
-    13    9   13 1
-    14   10   13 1
-    15   11   13 1
-    16    1   16 1
-    17    2   17 1
-    18    3   18 1
-    19    4   19 1
-    20    8   20 1
-    21    8   21 1
-    22    8   22 1
-    23    9   23 1
-    24    9   24 1
-    25    9   25 1
-    26   10   26 1
-    27   10   27 1
-    28   10   28 1
-    29   11   29 1
-    30   11   30 1
-    31   12   31 1
-    32   13   32 1
-    33   15   33 1
diff --git a/mol2files_sybyl/mobley_2099370.mol2 b/mol2files_sybyl/mobley_2099370.mol2
deleted file mode 100644
index dce0e926..00000000
--- a/mol2files_sybyl/mobley_2099370.mol2
+++ /dev/null
@@ -1,75 +0,0 @@
-@<TRIPOS>MOLECULE
-ketoprofen
-   33    34     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.4830   -4.9770    4.1200 C.ar      1 MOL        -0.0979
-      2 C2          4.0750   -3.9480    3.3880 C.ar      1 MOL        -0.1474
-      3 C3          2.3230   -4.7320    4.8550 C.ar      1 MOL        -0.1463
-      4 C4         -1.8930   -0.6240    5.0130 C.ar      1 MOL        -0.1344
-      5 C5          3.5070   -2.6740    3.3910 C.ar      1 MOL        -0.0719
-      6 C6          1.7550   -3.4580    4.8580 C.ar      1 MOL        -0.0785
-      7 C7         -0.7350   -0.9250    4.2960 C.ar      1 MOL        -0.0934
-      8 C8         -1.8020   -0.1760    6.3300 C.ar      1 MOL        -0.1053
-      9 C9          0.6070   -0.3300    6.2150 C.ar      1 MOL        -0.0844
-     10 C10         2.3470   -2.4290    4.1260 C.ar      1 MOL        -0.1772
-     11 C11         0.5150   -0.7780    4.8970 C.ar      1 MOL        -0.1510
-     12 C12        -0.5520   -0.0290    6.9320 C.ar      1 MOL        -0.0967
-     13 C13         1.7550   -1.1000    4.1290 C.2       1 MOL         0.5912
-     14 C14         0.1690   -0.5940    9.2750 C.2       1 MOL         0.6380
-     15 C15         0.3120    1.7800    8.4920 C.3       1 MOL        -0.0915
-     16 C16        -0.4530    0.4500    8.3410 C.3       1 MOL        -0.0563
-     17 O1          2.2770   -0.1820    3.4800 O.2       1 MOL        -0.5195
-     18 O2          0.5700   -1.6930    8.9150 O.2       1 MOL        -0.5476
-     19 O3          0.2300   -0.1820   10.5690 O.3       1 MOL        -0.6069
-     20 H1          3.9250   -5.9680    4.1180 H         1 MOL         0.1344
-     21 H2          4.9770   -4.1380    2.8140 H         1 MOL         0.1376
-     22 H3          1.8630   -5.5330    5.4260 H         1 MOL         0.1367
-     23 H4         -2.8670   -0.7390    4.5440 H         1 MOL         0.1387
-     24 H5          3.9770   -1.8790    2.8160 H         1 MOL         0.1548
-     25 H6          0.8520   -3.2790    5.4350 H         1 MOL         0.1434
-     26 H7         -0.8190   -1.2720    3.2690 H         1 MOL         0.1431
-     27 H8         -2.7090    0.0570    6.8810 H         1 MOL         0.1370
-     28 H9          1.5800   -0.2150    6.6860 H         1 MOL         0.1600
-     29 H10         1.3440    1.6950    8.1320 H         1 MOL         0.0591
-     30 H11        -0.1830    2.5760    7.9260 H         1 MOL         0.0547
-     31 H12         0.3690    2.1010    9.5380 H         1 MOL         0.0461
-     32 H13        -1.4750    0.6310    8.7270 H         1 MOL         0.0875
-     33 H14         0.6170   -0.8280   11.1980 H         1 MOL         0.4440
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    7 ar
-     6    4    8 ar
-     7    5   10 ar
-     8    6   10 ar
-     9    7   11 ar
-    10    8   12 ar
-    11    9   11 ar
-    12    9   12 ar
-    13   10   13 1
-    14   11   13 1
-    15   12   16 1
-    16   13   17 2
-    17   14   16 1
-    18   14   18 2
-    19   14   19 1
-    20   15   16 1
-    21    1   20 1
-    22    2   21 1
-    23    3   22 1
-    24    4   23 1
-    25    5   24 1
-    26    6   25 1
-    27    7   26 1
-    28    8   27 1
-    29    9   28 1
-    30   15   29 1
-    31   15   30 1
-    32   15   31 1
-    33   16   32 1
-    34   19   33 1
diff --git a/mol2files_sybyl/mobley_210639.mol2 b/mol2files_sybyl/mobley_210639.mol2
deleted file mode 100644
index 6fcc8c04..00000000
--- a/mol2files_sybyl/mobley_210639.mol2
+++ /dev/null
@@ -1,29 +0,0 @@
-@<TRIPOS>MOLECULE
-2_iodopropane
-   11    10     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7305   -0.7059    0.4096 C.3       1 MOL        -0.0909
-      2 C2          1.2424    0.8463    2.3236 C.3       1 MOL        -0.0909
-      3 C3          0.8189   -0.5646    1.9263 C.3       1 MOL         0.1027
-      4 I1          2.2327   -1.9953    2.7088 I         1 MOL        -0.2679
-      5 H1          0.4129   -1.7145    0.1231 H         1 MOL         0.0453
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0453
-      7 H3          1.6939   -0.5080   -0.0737 H         1 MOL         0.0453
-      8 H4          1.2906    0.9537    3.4128 H         1 MOL         0.0453
-      9 H5          0.5233    1.5831    1.9498 H         1 MOL         0.0453
-     10 H6          2.2269    1.1042    1.9176 H         1 MOL         0.0453
-     11 H7         -0.1648   -0.7765    2.3611 H         1 MOL         0.0754
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    3 1
-     3    3    4 1
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
diff --git a/mol2files_sybyl/mobley_2123854.mol2 b/mol2files_sybyl/mobley_2123854.mol2
deleted file mode 100644
index a8ecb776..00000000
--- a/mol2files_sybyl/mobley_2123854.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-4_cyanophenol
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.9049   -1.0682   -1.5334 C.1       1 MOL         0.2351
-      2 C2          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0531
-      3 C3          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0531
-      4 C4          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1926
-      5 C5          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1926
-      6 C6          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.0574
-      7 C7          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1495
-      8 N1          1.9198   -1.0960   -2.6950 N.1       1 MOL        -0.3661
-      9 O1          1.8308   -0.9369    4.0444 O.3       1 MOL        -0.4913
-     10 H1         -0.0081    0.0057    0.0137 H         1 MOL         0.1478
-     11 H2          3.7778   -2.0637    0.1119 H         1 MOL         0.1478
-     12 H3         -0.0355    0.0599    2.4751 H         1 MOL         0.1503
-     13 H4          3.7401   -2.0045    2.5731 H         1 MOL         0.1503
-     14 H5          1.1748   -0.2771    4.3345 H         1 MOL         0.4254
-@<TRIPOS>BOND
-     1    1    6 1
-     2    1    8 3
-     3    2    4 ar
-     4    2    6 ar
-     5    3    5 ar
-     6    3    6 ar
-     7    4    7 ar
-     8    5    7 ar
-     9    7    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    9   14 1
diff --git a/mol2files_sybyl/mobley_2126135.mol2 b/mol2files_sybyl/mobley_2126135.mol2
deleted file mode 100644
index 59ff0bbf..00000000
--- a/mol2files_sybyl/mobley_2126135.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_036
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.3660   -1.3020   -0.3360 C.ar      1 MOL        -0.1620
-      2 C2          3.2850   -1.9550    0.4850 C.ar      1 MOL        -0.0960
-      3 C3          1.3230   -0.5690    0.2300 C.ar      1 MOL        -0.0980
-      4 C4          3.1600   -1.8760    1.8730 C.ar      1 MOL        -0.2110
-      5 C5          1.1970   -0.4900    1.6170 C.ar      1 MOL        -0.0993
-      6 C6          2.1160   -1.1440    2.4380 C.ar      1 MOL         0.1231
-      7 C7         -1.0530   -0.5950    2.7170 C.3       1 MOL        -0.0881
-      8 C8          0.0740    0.2970    2.2040 C.3       1 MOL        -0.0271
-      9 O1          2.0070   -1.0780    3.7950 O.3       1 MOL        -0.4981
-     10 H1          2.4630   -1.3630   -1.4160 H         1 MOL         0.1330
-     11 H2          4.0970   -2.5260    0.0450 H         1 MOL         0.1320
-     12 H3          0.6110   -0.0650   -0.4190 H         1 MOL         0.1340
-     13 H4          3.8780   -2.3870    2.5070 H         1 MOL         0.1320
-     14 H5         -1.4410   -1.2360    1.9180 H         1 MOL         0.0360
-     15 H6         -1.8820    0.0100    3.0980 H         1 MOL         0.0360
-     16 H7         -0.7040   -1.2420    3.5280 H         1 MOL         0.0360
-     17 H8          0.4390    0.9270    3.0300 H         1 MOL         0.0497
-     18 H9         -0.3320    0.9990    1.4590 H         1 MOL         0.0497
-     19 H10         2.7210   -1.5850    4.2130 H         1 MOL         0.4170
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    8 1
-     8    6    9 1
-     9    7    8 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_2146331.mol2 b/mol2files_sybyl/mobley_2146331.mol2
deleted file mode 100644
index 4d8ed6e9..00000000
--- a/mol2files_sybyl/mobley_2146331.mol2
+++ /dev/null
@@ -1,15 +0,0 @@
-@<TRIPOS>MOLECULE
-formaldehyde
-    4     3     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4874   -0.0359    0.9874 C.2       1 MOL         0.5600
-      2 O1         -1.0697   -1.0342    1.3926 O.2       1 MOL        -0.5127
-      3 H1         -0.4159    0.8863    1.5859 H         1 MOL        -0.0236
-      4 H2          0.0000    0.0000    0.0000 H         1 MOL        -0.0236
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    1    4 1
diff --git a/mol2files_sybyl/mobley_2178600.mol2 b/mol2files_sybyl/mobley_2178600.mol2
deleted file mode 100644
index b42b7270..00000000
--- a/mol2files_sybyl/mobley_2178600.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-ZINC01586303
-   17    16     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -6.3090   -7.6540   -2.5390 C.3       1 MOL     -0.093200
-      2 C2         -5.7390   -6.7260   -1.4780 C.3       1 MOL     -0.079400
-      3 C3         -5.4080   -7.4810   -0.1920 C.3       1 MOL     -0.080600
-      4 C4         -4.8350   -6.5440    0.8730 C.3       1 MOL     -0.092100
-      5 C5         -4.5070   -7.3030    2.1520 C.3       1 MOL      0.038700
-      6 Cl1        -3.8420   -6.1970    3.3760 Cl        1 MOL     -0.200400
-      7 H1         -6.5390   -7.0930   -3.4500 H         1 MOL      0.035200
-      8 H2         -5.5940   -8.4420   -2.7960 H         1 MOL      0.033400
-      9 H3         -7.2320   -8.1280   -2.1900 H         1 MOL      0.033400
-     10 H4         -4.8360   -6.2440   -1.8710 H         1 MOL      0.041100
-     11 H5         -6.4650   -5.9320   -1.2680 H         1 MOL      0.041100
-     12 H6         -6.3140   -7.9650    0.1940 H         1 MOL      0.041600
-     13 H7         -4.6850   -8.2770   -0.4090 H         1 MOL      0.041700
-     14 H8         -3.9300   -6.0610    0.4840 H         1 MOL      0.056300
-     15 H9         -5.5590   -5.7490    1.0870 H         1 MOL      0.056300
-     16 H10        -5.4020   -7.7680    2.5760 H         1 MOL      0.063400
-     17 H11        -3.7620   -8.0820    1.9690 H         1 MOL      0.063400
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    1    7 1   
-     3    1    8 1   
-     4    1    9 1   
-     5    2    3 1   
-     6    2   10 1   
-     7    2   11 1   
-     8    3    4 1   
-     9    3   12 1   
-    10    3   13 1   
-    11    4    5 1   
-    12    4   14 1   
-    13    4   15 1   
-    14    5    6 1   
-    15    5   16 1   
-    16    5   17 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 MOL         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_2183616.mol2 b/mol2files_sybyl/mobley_2183616.mol2
deleted file mode 100644
index 65ccd3d5..00000000
--- a/mol2files_sybyl/mobley_2183616.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-sec_butylbenzene
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.8370   -3.0528    1.5023 C.ar      1 MOL        -0.1338
-      2 C2         -1.4516   -2.9814    1.6465 C.ar      1 MOL        -0.1290
-      3 C3         -3.6204   -1.9195    1.7207 C.ar      1 MOL        -0.1290
-      4 C4         -0.8493   -1.7767    2.0092 C.ar      1 MOL        -0.1283
-      5 C5         -3.0182   -0.7146    2.0832 C.ar      1 MOL        -0.1283
-      6 C6         -1.6445   -0.6670    2.2202 C.ar      1 MOL        -0.0614
-      7 C7          0.3373    0.9317    0.4460 C.3       1 MOL        -0.0913
-      8 C8         -0.8826    0.7539    4.1414 C.3       1 MOL        -0.0847
-      9 C9          0.3956    0.8503    1.9666 C.3       1 MOL        -0.0715
-     10 C10        -0.9885    0.6449    2.6154 C.3       1 MOL        -0.0306
-     11 H1         -3.3060   -3.9909    1.2201 H         1 MOL         0.1298
-     12 H2         -0.8418   -3.8639    1.4768 H         1 MOL         0.1295
-     13 H3         -4.6992   -1.9754    1.6084 H         1 MOL         0.1295
-     14 H4          0.2309   -1.7304    2.1193 H         1 MOL         0.1311
-     15 H5         -3.6364    0.1633    2.2512 H         1 MOL         0.1311
-     16 H6          1.3312    1.1539    0.0442 H         1 MOL         0.0337
-     17 H7          0.0040   -0.0124    0.0046 H         1 MOL         0.0337
-     18 H8         -0.3435    1.7250    0.1215 H         1 MOL         0.0337
-     19 H9         -0.2073   -0.0005    4.5595 H         1 MOL         0.0356
-     20 H10        -0.5012    1.7389    4.4317 H         1 MOL         0.0356
-     21 H11        -1.8631    0.6236    4.6132 H         1 MOL         0.0356
-     22 H12         1.0880    0.0509    2.2561 H         1 MOL         0.0398
-     23 H13         0.8289    1.7870    2.3395 H         1 MOL         0.0398
-     24 H14        -1.6319    1.4717    2.2846 H         1 MOL         0.0495
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6   10 1
-     8    7    9 1
-     9    8   10 1
-    10    9   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    5   15 1
-    16    7   16 1
-    17    7   17 1
-    18    7   18 1
-    19    8   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
diff --git a/mol2files_sybyl/mobley_2245668.mol2 b/mol2files_sybyl/mobley_2245668.mol2
deleted file mode 100644
index cd66283e..00000000
--- a/mol2files_sybyl/mobley_2245668.mol2
+++ /dev/null
@@ -1,37 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylpropan_1_ol
-   15    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9983   -0.3578   -0.2742 C.3       1 MOL        -0.0862
-      2 C2          1.1578    1.1798   -2.2511 C.3       1 MOL        -0.0862
-      3 C3          1.9991    1.9493   -0.0132 C.3       1 MOL         0.1366
-      4 C4          1.8182    0.7470   -0.9439 C.3       1 MOL        -0.0656
-      5 O1          2.6930    1.5517    1.1621 O.3       1 MOL        -0.6021
-      6 H1          0.8775   -1.2129   -0.9479 H         1 MOL         0.0361
-      7 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0361
-      8 H3          1.4902   -0.7202    0.6344 H         1 MOL         0.0361
-      9 H4          1.0535    0.3304   -2.9344 H         1 MOL         0.0361
-     10 H5          1.7593    1.9426   -2.7566 H         1 MOL         0.0361
-     11 H6          0.1602    1.5965   -2.0744 H         1 MOL         0.0361
-     12 H7          2.5871    2.7313   -0.5051 H         1 MOL         0.0191
-     13 H8          1.0318    2.3718    0.2794 H         1 MOL         0.0191
-     14 H9          2.8075    0.3294   -1.1709 H         1 MOL         0.0504
-     15 H10         3.4100    2.1927    1.2941 H         1 MOL         0.3983
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    4 1
-     4    3    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    5   15 1
diff --git a/mol2files_sybyl/mobley_2261979.mol2 b/mol2files_sybyl/mobley_2261979.mol2
deleted file mode 100644
index 4b74aa49..00000000
--- a/mol2files_sybyl/mobley_2261979.mol2
+++ /dev/null
@@ -1,54 +0,0 @@
-@<TRIPOS>MOLECULE
-acenaphthene
-   22    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          5.8334   -0.4961    0.1922 C.ar      1 MOL        -0.1225
-      2 C2          0.9669   -0.4611    0.1853 C.ar      1 MOL        -0.1225
-      3 C3          4.6692    0.2396   -0.1041 C.ar      1 MOL        -0.1198
-      4 C4          2.1424    0.2577   -0.1078 C.ar      1 MOL        -0.1198
-      5 C5          5.7584   -1.7963    0.7191 C.ar      1 MOL        -0.1214
-      6 C6          1.0218   -1.7622    0.7125 C.ar      1 MOL        -0.1214
-      7 C7          3.4014   -0.3259    0.1269 C.ar      1 MOL        -0.0216
-      8 C8          3.3913   -1.6201    0.6513 C.ar      1 MOL        -0.0632
-      9 C9          4.5111   -2.3518    0.9463 C.ar      1 MOL        -0.0611
-     10 C10         2.2603   -2.3356    0.9429 C.ar      1 MOL        -0.0611
-     11 C11         4.1519   -3.7014    1.4931 C.3       1 MOL        -0.0404
-     12 C12         2.5985   -3.6898    1.4920 C.3       1 MOL        -0.0404
-     13 H1          6.8076   -0.0491    0.0095 H         1 MOL         0.1290
-     14 H2         -0.0001   -0.0003   -0.0004 H         1 MOL         0.1290
-     15 H3          4.7596    1.2435   -0.5108 H         1 MOL         0.1324
-     16 H4          2.0677    1.2626   -0.5151 H         1 MOL         0.1324
-     17 H5          6.6653   -2.3489    0.9420 H         1 MOL         0.1336
-     18 H6          0.1064   -2.3017    0.9326 H         1 MOL         0.1336
-     19 H7          4.5355   -4.5012    0.8511 H         1 MOL         0.0563
-     20 H8          4.5385   -3.8321    2.5090 H         1 MOL         0.0563
-     21 H9          2.2077   -3.8118    2.5076 H         1 MOL         0.0563
-     22 H10         2.2047   -4.4857    0.8517 H         1 MOL         0.0563
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    6 ar
-     5    3    7 ar
-     6    4    7 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7    8 ar
-    10    8    9 ar
-    11    8   10 ar
-    12    9   11 1
-    13   10   12 1
-    14   11   12 1
-    15    1   13 1
-    16    2   14 1
-    17    3   15 1
-    18    4   16 1
-    19    5   17 1
-    20    6   18 1
-    21   11   19 1
-    22   11   20 1
-    23   12   21 1
-    24   12   22 1
diff --git a/mol2files_sybyl/mobley_2269032.mol2 b/mol2files_sybyl/mobley_2269032.mol2
deleted file mode 100644
index e3c58de9..00000000
--- a/mol2files_sybyl/mobley_2269032.mol2
+++ /dev/null
@@ -1,71 +0,0 @@
-@<TRIPOS>MOLECULE
-naproxen
-   31    32     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0480   -3.3540    0.5450 C.ar      1 MOL        -0.1268
-      2 C2          3.4210   -2.9900   -0.7270 C.ar      1 MOL        -0.0786
-      3 C3         -0.4970   -2.0340    0.4940 C.ar      1 MOL        -0.1064
-      4 C4          3.8690   -4.3100   -0.6760 C.ar      1 MOL        -0.1860
-      5 C5          1.6480   -1.3370   -0.3660 C.ar      1 MOL        -0.0834
-      6 C6          1.7240   -5.0070    0.1850 C.ar      1 MOL        -0.1625
-      7 C7          2.1170   -2.6600   -0.3220 C.ar      1 MOL        -0.0692
-      8 C8          1.2560   -3.6840    0.1400 C.ar      1 MOL         0.0012
-      9 C9          0.3500   -1.0280    0.0390 C.ar      1 MOL        -0.1077
-     10 C10         3.0230   -5.3170   -0.2210 C.ar      1 MOL         0.1277
-     11 C11         0.6620    1.3120    0.9120 C.2       1 MOL         0.6400
-     12 C12        -0.1410    0.9820   -1.4360 C.3       1 MOL        -0.0907
-     13 C13         4.7990   -6.8510   -0.6030 C.3       1 MOL         0.1139
-     14 C14        -0.1310    0.3830   -0.0140 C.3       1 MOL        -0.0539
-     15 O1          1.6050    0.9540    1.6070 O.2       1 MOL        -0.5529
-     16 O2          0.2090    2.5930    0.8990 O.3       1 MOL        -0.6058
-     17 O3          3.4620   -6.6040   -0.1730 O.3       1 MOL        -0.3276
-     18 H1         -0.7270   -4.1250    0.9040 H         1 MOL         0.1369
-     19 H2          4.1000   -2.2190   -1.0860 H         1 MOL         0.1384
-     20 H3         -1.5090   -1.8020    0.8120 H         1 MOL         0.1343
-     21 H4          4.8810   -4.5450   -0.9930 H         1 MOL         0.1392
-     22 H5          2.3000   -0.5400   -0.7200 H         1 MOL         0.1509
-     23 H6          1.0750   -5.8060    0.5380 H         1 MOL         0.1512
-     24 H7          0.8620    0.9900   -1.8770 H         1 MOL         0.0561
-     25 H8         -0.7990    0.4020   -2.0920 H         1 MOL         0.0529
-     26 H9         -0.4950    2.0180   -1.4390 H         1 MOL         0.0442
-     27 H10         5.0210   -7.9170   -0.5140 H         1 MOL         0.0674
-     28 H11         5.4930   -6.2710    0.0100 H         1 MOL         0.0339
-     29 H12         4.8980   -6.5470   -1.6480 H         1 MOL         0.0330
-     30 H13        -1.1770    0.4170    0.3470 H         1 MOL         0.0868
-     31 H14         0.6890    3.2150    1.4860 H         1 MOL         0.4435
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    8 ar
-     3    2    4 ar
-     4    2    7 ar
-     5    3    9 ar
-     6    4   10 ar
-     7    5    7 ar
-     8    5    9 ar
-     9    6    8 ar
-    10    6   10 ar
-    11    7    8 ar
-    12    9   14 1
-    13   10   17 1
-    14   11   14 1
-    15   11   15 2
-    16   11   16 1
-    17   12   14 1
-    18   13   17 1
-    19    1   18 1
-    20    2   19 1
-    21    3   20 1
-    22    4   21 1
-    23    5   22 1
-    24    6   23 1
-    25   12   24 1
-    26   12   25 1
-    27   12   26 1
-    28   13   27 1
-    29   13   28 1
-    30   13   29 1
-    31   14   30 1
-    32   16   31 1
diff --git a/mol2files_sybyl/mobley_2279874.mol2 b/mol2files_sybyl/mobley_2279874.mol2
deleted file mode 100644
index 5b7c7255..00000000
--- a/mol2files_sybyl/mobley_2279874.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-trimethoxy_methane
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.1608   -1.3926   -1.8317 C.3       1 MOL         0.1298
-      2 C2          1.0963   -0.0528   -4.6789 C.3       1 MOL         0.1298
-      3 C3         -1.0435    2.6425   -2.2620 C.3       1 MOL         0.1298
-      4 C4         -0.6863    0.4751   -3.1994 C.3       1 MOL         0.5099
-      5 O1          0.0234    0.0004   -2.0470 O.3       1 MOL        -0.4437
-      6 O2         -0.2849   -0.2223   -4.3889 O.3       1 MOL        -0.4437
-      7 O3         -0.5679    1.8974   -3.3756 O.3       1 MOL        -0.4437
-      8 H1         -0.2482   -1.5879   -0.7601 H         1 MOL         0.0402
-      9 H2          0.6892   -1.9416   -2.2448 H         1 MOL         0.0402
-     10 H3         -1.0771   -1.7118   -2.3339 H         1 MOL         0.0402
-     11 H4          1.2077    0.5000   -5.6150 H         1 MOL         0.0402
-     12 H5          1.5748   -1.0318   -4.7624 H         1 MOL         0.0402
-     13 H6          1.5633    0.5109   -3.8678 H         1 MOL         0.0402
-     14 H7         -0.8387    3.7043   -2.4188 H         1 MOL         0.0402
-     15 H8         -0.5480    2.2954   -1.3518 H         1 MOL         0.0402
-     16 H9         -2.1215    2.4917   -2.1677 H         1 MOL         0.0402
-     17 H10        -1.7581    0.2871   -3.0579 H         1 MOL         0.0703
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    6 1
-     3    3    7 1
-     4    4    5 1
-     5    4    6 1
-     6    4    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
diff --git a/mol2files_sybyl/mobley_2295058.mol2 b/mol2files_sybyl/mobley_2295058.mol2
deleted file mode 100644
index a970d1af..00000000
--- a/mol2files_sybyl/mobley_2295058.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL        -0.0381
-      2 C2          2.8780   -1.6520    2.0020 C.ar      1 MOL        -0.0289
-      3 C3          0.8070   -0.4630    0.5610 C.ar      1 MOL        -0.1762
-      4 C4          1.8000   -1.0790    2.6760 C.ar      1 MOL        -0.2347
-      5 C5          2.9210   -1.6310    0.6080 C.ar      1 MOL        -0.1741
-      6 C6          0.7640   -0.4840    1.9550 C.ar      1 MOL         0.1591
-      7 C7          4.0460   -2.2280   -0.0940 C.2       1 MOL         0.6494
-      8 C8          6.1160   -3.3760    0.2050 C.3       1 MOL         0.1285
-      9 O1          4.1680   -2.2560   -1.3250 O.2       1 MOL        -0.5470
-     10 O2         -0.2890    0.0740    2.6120 O.3       1 MOL        -0.4902
-     11 O3          4.9580   -2.7580    0.7770 O.3       1 MOL        -0.4423
-     12 H1          1.9090   -1.0150   -1.1990 H         1 MOL         0.1616
-     13 H2          3.6800   -2.1130    2.5730 H         1 MOL         0.1564
-     14 H3          0.0030   -0.0010   -0.0060 H         1 MOL         0.1579
-     15 H4          1.7710   -1.0990    3.7620 H         1 MOL         0.1407
-     16 H5          6.7590   -3.7560    1.0030 H         1 MOL         0.0606
-     17 H6          6.6590   -2.6450   -0.3990 H         1 MOL         0.0465
-     18 H7          5.7980   -4.2070   -0.4300 H         1 MOL         0.0462
-     19 H8         -0.1750   -0.0190    3.5710 H         1 MOL         0.4246
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   10 1
-     9    7    9 2
-    10    7   11 1
-    11    8   11 1
-    12    1   12 1
-    13    2   13 1
-    14    3   14 1
-    15    4   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19   10   19 1
diff --git a/mol2files_sybyl/mobley_2316618.mol2 b/mol2files_sybyl/mobley_2316618.mol2
deleted file mode 100644
index 0d40714f..00000000
--- a/mol2files_sybyl/mobley_2316618.mol2
+++ /dev/null
@@ -1,76 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_047
-   33    35     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9970   -0.5960    0.1390 C.ar      1 MOL        -0.1200
-      2 C2          1.4420   -1.8150   -0.3660 C.ar      1 MOL        -0.1170
-      3 C3          7.2800    0.1160    3.9580 C.ar      1 MOL        -0.0740
-      4 C4          1.8000    0.1330    1.0160 C.ar      1 MOL        -0.0860
-      5 C5          2.6920   -2.3120    0.0040 C.ar      1 MOL        -0.0890
-      6 C6          6.0300    0.6120    3.5870 C.ar      1 MOL        -0.1410
-      7 C7          7.7250   -1.1040    3.4520 C.ar      1 MOL        -0.1950
-      8 C8          3.0550   -0.3610    1.3910 C.ar      1 MOL        -0.1306
-      9 C9          3.5010   -1.5840    0.8840 C.ar      1 MOL        -0.1246
-     10 C10         5.2210   -0.1160    2.7070 C.ar      1 MOL        -0.0866
-     11 C11         5.6670   -1.3380    2.2000 C.ar      1 MOL        -0.2076
-     12 C12         6.9220   -1.8330    2.5750 C.ar      1 MOL         0.2286
-     13 C13         3.8980    0.4170    2.3200 C.2       1 MOL         0.5823
-     14 C14         4.8230   -2.1170    1.2710 C.2       1 MOL         0.6013
-     15 C15         8.7230   -3.5570    2.4910 C.3       1 MOL         0.1958
-     16 C16         8.9950   -4.8730    1.7840 C.3       1 MOL         0.1194
-     17 N1          7.4410   -3.0610    2.1040 N.pl3     1 MOL        -0.7436
-     18 O1          3.5070    1.4900    2.7650 O.2       1 MOL        -0.5221
-     19 O2          5.1810   -3.1920    0.8060 O.2       1 MOL        -0.5531
-     20 O3          8.0140   -5.8270    2.1710 O.3       1 MOL        -0.6008
-     21 H1          0.0230   -0.2110   -0.1510 H         1 MOL         0.1400
-     22 H2          0.8150   -2.3810   -1.0490 H         1 MOL         0.1400
-     23 H3          7.9070    0.6810    4.6410 H         1 MOL         0.1380
-     24 H4          1.4300    1.0820    1.3960 H         1 MOL         0.1570
-     25 H5          3.0140   -3.2660   -0.4050 H         1 MOL         0.1570
-     26 H6          5.7060    1.5660    3.9950 H         1 MOL         0.1590
-     27 H7          8.7020   -1.4760    3.7520 H         1 MOL         0.1380
-     28 H8          8.7290   -3.6830    3.5790 H         1 MOL         0.0492
-     29 H9          9.4760   -2.8130    2.2120 H         1 MOL         0.0492
-     30 H10         9.9760   -5.2600    2.0760 H         1 MOL         0.0362
-     31 H11         8.9650   -4.7590    0.6960 H         1 MOL         0.0362
-     32 H12         6.8650   -3.5820    1.4730 H         1 MOL         0.4548
-     33 H13         8.2230   -6.6490    1.6990 H         1 MOL         0.4070
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7   12 ar
-    10    8    9 ar
-    11    8   13 1
-    12    9   14 1
-    13   10   11 ar
-    14   10   13 1
-    15   11   12 ar
-    16   11   14 1
-    17   12   17 1
-    18   13   18 2
-    19   14   19 2
-    20   15   16 1
-    21   15   17 1
-    22   16   20 1
-    23    1   21 1
-    24    2   22 1
-    25    3   23 1
-    26    4   24 1
-    27    5   25 1
-    28    6   26 1
-    29    7   27 1
-    30   15   28 1
-    31   15   29 1
-    32   16   30 1
-    33   16   31 1
-    34   17   32 1
-    35   20   33 1
diff --git a/mol2files_sybyl/mobley_2328633.mol2 b/mol2files_sybyl/mobley_2328633.mol2
deleted file mode 100644
index ad4a0322..00000000
--- a/mol2files_sybyl/mobley_2328633.mol2
+++ /dev/null
@@ -1,68 +0,0 @@
-@<TRIPOS>MOLECULE
-n_pentylcyclopentane
-   30    30     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.8763   -0.8503   -1.3328 C.3       1 MOL        -0.0797
-      2 C2         -0.9663   -1.9682   -0.8209 C.3       1 MOL        -0.0797
-      3 C3         -1.4103   -0.5405   -2.7521 C.3       1 MOL        -0.0771
-      4 C4         -0.0087   -2.2898   -1.9636 C.3       1 MOL        -0.0771
-      5 C5          0.0448   -0.9981   -2.7731 C.3       1 MOL        -0.0697
-      6 C6          1.6445    1.0177   -8.5869 C.3       1 MOL        -0.0896
-      7 C7          0.5910   -1.1933   -4.1767 C.3       1 MOL        -0.0686
-      8 C8          1.0975    1.2142   -7.1821 C.3       1 MOL        -0.0776
-      9 C9          0.5686    0.1113   -4.9728 C.3       1 MOL        -0.0762
-     10 C10         1.1506   -0.0821   -6.3740 C.3       1 MOL        -0.0768
-     11 H1         -2.9309   -1.1440   -1.3165 H         1 MOL         0.0392
-     12 H2         -1.7720    0.0345   -0.6947 H         1 MOL         0.0392
-     13 H3         -0.4083   -1.6197    0.0561 H         1 MOL         0.0392
-     14 H4         -1.5364   -2.8520   -0.5173 H         1 MOL         0.0392
-     15 H5         -2.0075   -1.1134   -3.4725 H         1 MOL         0.0414
-     16 H6         -1.5175    0.5208   -2.9963 H         1 MOL         0.0414
-     17 H7          0.9770   -2.5958   -1.5997 H         1 MOL         0.0414
-     18 H8         -0.4143   -3.1102   -2.5684 H         1 MOL         0.0414
-     19 H9          0.6679   -0.2626   -2.2491 H         1 MOL         0.0501
-     20 H10         2.6887    0.6903   -8.5592 H         1 MOL         0.0313
-     21 H11         1.5977    1.9570   -9.1468 H         1 MOL         0.0313
-     22 H12         1.0633    0.2676   -9.1327 H         1 MOL         0.0313
-     23 H13        -0.0062   -1.9545   -4.6920 H         1 MOL         0.0388
-     24 H14         1.6171   -1.5736   -4.1135 H         1 MOL         0.0388
-     25 H15         0.0631    1.5713   -7.2459 H         1 MOL         0.0371
-     26 H16         1.6790    1.9931   -6.6754 H         1 MOL         0.0371
-     27 H17        -0.4626    0.4767   -5.0504 H         1 MOL         0.0392
-     28 H18         1.1435    0.8775   -4.4387 H         1 MOL         0.0392
-     29 H19         2.1899   -0.4242   -6.2962 H         1 MOL         0.0377
-     30 H20         0.5911   -0.8658   -6.8994 H         1 MOL         0.0377
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    5    7 1
-     7    6    8 1
-     8    7    9 1
-     9    8   10 1
-    10    9   10 1
-    11    1   11 1
-    12    1   12 1
-    13    2   13 1
-    14    2   14 1
-    15    3   15 1
-    16    3   16 1
-    17    4   17 1
-    18    4   18 1
-    19    5   19 1
-    20    6   20 1
-    21    6   21 1
-    22    6   22 1
-    23    7   23 1
-    24    7   24 1
-    25    8   25 1
-    26    8   26 1
-    27    9   27 1
-    28    9   28 1
-    29   10   29 1
-    30   10   30 1
diff --git a/mol2files_sybyl/mobley_2354112.mol2 b/mol2files_sybyl/mobley_2354112.mol2
deleted file mode 100644
index 8809a070..00000000
--- a/mol2files_sybyl/mobley_2354112.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-3_ethylphenol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0900
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1634
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.2168
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1556
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL        -0.0337
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.1255
-      7 C7          5.2123   -1.1949   -0.4081 C.3       1 MOL        -0.0866
-      8 C8          4.1088   -2.1816   -0.0352 C.3       1 MOL        -0.0482
-      9 O1          1.9063   -0.6804    4.0607 O.3       1 MOL        -0.5007
-     10 H1         -0.0005   -0.0006    0.0002 H         1 MOL         0.1317
-     11 H2          1.8886   -1.0964   -1.1604 H         1 MOL         0.1333
-     12 H3          0.0010    0.1999    2.4675 H         1 MOL         0.1324
-     13 H4          3.8030   -1.8026    2.6305 H         1 MOL         0.1497
-     14 H5          4.8327   -0.4157   -1.0777 H         1 MOL         0.0363
-     15 H6          6.0350   -1.7075   -0.9164 H         1 MOL         0.0363
-     16 H7          5.6176   -0.7038    0.4831 H         1 MOL         0.0363
-     17 H8          4.5359   -2.9772    0.5963 H         1 MOL         0.0475
-     18 H9          3.7583   -2.6909   -0.9474 H         1 MOL         0.0475
-     19 H10         1.2264   -0.0343    4.3256 H         1 MOL         0.4187
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    8 1
-     8    6    9 1
-     9    7    8 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_2371092.mol2 b/mol2files_sybyl/mobley_2371092.mol2
deleted file mode 100644
index 5729495b..00000000
--- a/mol2files_sybyl/mobley_2371092.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-34_dimethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2061   -0.4420    0.9680 C.ar      1 MOL        -0.2441
-      2 C2         -0.6461   -1.3849    1.5199 C.ar      1 MOL         0.3903
-      3 C3          0.6597   -1.5966    3.3985 C.ar      1 MOL         0.3959
-      4 C4          1.3347   -0.0801    1.6952 C.ar      1 MOL        -0.0321
-      5 C5          1.5731   -0.6637    2.9345 C.ar      1 MOL        -0.1850
-      6 C6          2.2736    0.9330    1.1282 C.3       1 MOL        -0.0656
-      7 C7          2.7669   -0.3139    3.7537 C.3       1 MOL        -0.0546
-      8 N1         -0.4477   -1.9735    2.7207 N.ar      1 MOL        -0.6664
-      9 H1         -0.0088   -0.0050   -0.0012 H         1 MOL         0.1415
-     10 H2         -1.5408   -1.7005    0.9934 H         1 MOL         0.0204
-     11 H3          0.7926   -2.0857    4.3587 H         1 MOL         0.0203
-     12 H4          3.3092    0.5855    1.2210 H         1 MOL         0.0481
-     13 H5          2.0618    1.1209    0.0682 H         1 MOL         0.0481
-     14 H6          2.1800    1.8950    1.6475 H         1 MOL         0.0481
-     15 H7          2.8762    0.7757    3.8272 H         1 MOL         0.0450
-     16 H8          2.6891   -0.7235    4.7699 H         1 MOL         0.0450
-     17 H9          3.6869   -0.7257    3.3167 H         1 MOL         0.0450
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    8 ar
-     4    3    5 ar
-     5    3    8 ar
-     6    4    5 ar
-     7    4    6 1
-     8    5    7 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_2410897.mol2 b/mol2files_sybyl/mobley_2410897.mol2
deleted file mode 100644
index e8904091..00000000
--- a/mol2files_sybyl/mobley_2410897.mol2
+++ /dev/null
@@ -1,27 +0,0 @@
-@<TRIPOS>MOLECULE
-ethylamine
-   10     9     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2605    0.7905    0.7119 C.3       1 MOL        -0.1347
-      2 C2          0.0815    0.3848    2.1354 C.3       1 MOL         0.1506
-      3 N1          1.5069    0.1164    2.2786 N.3       1 MOL        -0.9060
-      4 H1          0.2716    1.7026    0.4212 H         1 MOL         0.0349
-      5 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0349
-      6 H3         -1.3344    0.9839    0.6226 H         1 MOL         0.0349
-      7 H4         -0.4834   -0.5110    2.4131 H         1 MOL         0.0493
-      8 H5         -0.2063    1.1819    2.8287 H         1 MOL         0.0493
-      9 H6          2.0104    0.5793    1.5253 H         1 MOL         0.3435
-     10 H7          1.6713   -0.8810    2.1640 H         1 MOL         0.3435
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    1    4 1
-     4    1    5 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
-     8    3    9 1
-     9    3   10 1
diff --git a/mol2files_sybyl/mobley_242480.mol2 b/mol2files_sybyl/mobley_242480.mol2
deleted file mode 100644
index b599fb65..00000000
--- a/mol2files_sybyl/mobley_242480.mol2
+++ /dev/null
@@ -1,66 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_048
-   28    30     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          7.5910   -0.1820    3.9730 C.ar      1 MOL        -0.1195
-      2 C2          7.9810   -1.3990    3.4190 C.ar      1 MOL        -0.1195
-      3 C3          6.3510    0.3690    3.6500 C.ar      1 MOL        -0.0875
-      4 C4          7.1320   -2.0720    2.5400 C.ar      1 MOL        -0.0875
-      5 C5          1.1970   -0.5540    0.2920 C.ar      1 MOL        -0.1405
-      6 C6          1.5870   -1.7720   -0.2610 C.ar      1 MOL        -0.1405
-      7 C7          5.4960   -0.3020    2.7680 C.ar      1 MOL        -0.1271
-      8 C8          5.8860   -1.5230    2.2130 C.ar      1 MOL        -0.1271
-      9 C9          3.2920   -0.4310    1.4990 C.ar      1 MOL        -0.1756
-     10 C10         3.6820   -1.6510    0.9440 C.ar      1 MOL        -0.1756
-     11 C11         2.0460    0.1180    1.1720 C.ar      1 MOL         0.1731
-     12 C12         2.8270   -2.3230    0.0620 C.ar      1 MOL         0.1731
-     13 C13         4.1840    0.2880    2.4310 C.2       1 MOL         0.5988
-     14 C14         4.9940   -2.2420    1.2810 C.2       1 MOL         0.5988
-     15 N1          1.5820    1.3480    1.6920 N.pl3     1 MOL        -0.8327
-     16 N2          3.1540   -3.5600   -0.5400 N.pl3     1 MOL        -0.8327
-     17 O1          3.8760    1.3590    2.9380 O.2       1 MOL        -0.5541
-     18 O2          5.3700   -3.3100    0.8150 O.2       1 MOL        -0.5541
-     19 H1          8.2540    0.3400    4.6580 H         1 MOL         0.1390
-     20 H2          8.9480   -1.8250    3.6720 H         1 MOL         0.1390
-     21 H3          6.0730    1.3200    4.0970 H         1 MOL         0.1550
-     22 H4          7.4610   -3.0200    2.1230 H         1 MOL         0.1550
-     23 H5          0.2270   -0.1390    0.0290 H         1 MOL         0.1385
-     24 H6          0.9130   -2.2830   -0.9450 H         1 MOL         0.1385
-     25 H7          0.7040    1.7060    1.3800 H         1 MOL         0.4158
-     26 H8          2.1830    1.8790    2.2870 H         1 MOL         0.4158
-     27 H9          2.4790   -4.0080   -1.1230 H         1 MOL         0.4158
-     28 H10         4.0120   -4.0060   -0.2940 H         1 MOL         0.4158
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    7 ar
-     5    4    8 ar
-     6    5    6 ar
-     7    5   11 ar
-     8    6   12 ar
-     9    7    8 ar
-    10    7   13 1
-    11    8   14 1
-    12    9   10 ar
-    13    9   11 ar
-    14    9   13 1
-    15   10   12 ar
-    16   10   14 1
-    17   11   15 1
-    18   12   16 1
-    19   13   17 2
-    20   14   18 2
-    21    1   19 1
-    22    2   20 1
-    23    3   21 1
-    24    4   22 1
-    25    5   23 1
-    26    6   24 1
-    27   15   25 1
-    28   15   26 1
-    29   16   27 1
-    30   16   28 1
diff --git a/mol2files_sybyl/mobley_2451097.mol2 b/mol2files_sybyl/mobley_2451097.mol2
deleted file mode 100644
index 0a19bc74..00000000
--- a/mol2files_sybyl/mobley_2451097.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-cyanobenzene
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8335   -0.9455    4.1084 C.1       1 MOL         0.2311
-      2 C2          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1068
-      3 C3          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1349
-      4 C4          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1349
-      5 C5          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0907
-      6 C6          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0907
-      7 C7          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0188
-      8 N1          1.8193   -0.9202    5.2700 N.1       1 MOL        -0.3622
-      9 H1          1.8978   -1.0612   -1.1947 H         1 MOL         0.1379
-     10 H2          0.0001   -0.0002   -0.0003 H         1 MOL         0.1400
-     11 H3          3.7655   -2.0682    0.0905 H         1 MOL         0.1400
-     12 H4         -0.0380    0.0582    2.4662 H         1 MOL         0.1451
-     13 H5          3.7439   -2.0189    2.5576 H         1 MOL         0.1451
-@<TRIPOS>BOND
-     1    1    7 1
-     2    1    8 3
-     3    2    3 ar
-     4    2    4 ar
-     5    3    5 ar
-     6    4    6 ar
-     7    5    7 ar
-     8    6    7 ar
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
-    13    6   13 1
diff --git a/mol2files_sybyl/mobley_2457863.mol2 b/mol2files_sybyl/mobley_2457863.mol2
deleted file mode 100644
index 8e96fb12..00000000
--- a/mol2files_sybyl/mobley_2457863.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-3_methoxyphenol
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0602
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.2481
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.2146
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.2111
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL         0.1559
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.1570
-      7 C7          0.7837   -0.0377    4.6623 C.3       1 MOL         0.1167
-      8 O1          4.0086   -2.1246    0.0256 O.3       1 MOL        -0.4983
-      9 O2          1.9062   -0.6810    4.0606 O.3       1 MOL        -0.3266
-     10 H1         -0.0010   -0.0011    0.0005 H         1 MOL         0.1340
-     11 H2          1.8915   -1.0984   -1.1600 H         1 MOL         0.1345
-     12 H3          0.0009    0.1990    2.4683 H         1 MOL         0.1446
-     13 H4          3.8039   -1.8035    2.6280 H         1 MOL         0.1608
-     14 H5         -0.0029   -0.7734    4.8472 H         1 MOL         0.0447
-     15 H6          0.4139    0.7479    3.9986 H         1 MOL         0.0447
-     16 H7          1.0947    0.4060    5.6110 H         1 MOL         0.0447
-     17 H8          4.6597   -2.4135    0.6909 H         1 MOL         0.4211
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    8 1
-     8    6    9 1
-     9    7    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
diff --git a/mol2files_sybyl/mobley_2481002.mol2 b/mol2files_sybyl/mobley_2481002.mol2
deleted file mode 100644
index 5ebc762b..00000000
--- a/mol2files_sybyl/mobley_2481002.mol2
+++ /dev/null
@@ -1,21 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08021_AM1BCC_v1_0
-    7     6     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.4276   -0.1419    0.4900 C.3       1 MOL         0.1851
-      2 N1         -0.0217    0.0040   -0.0075 N.pl3     1 MOL         0.2318
-      3 O1         -0.4787   -0.9009   -0.7312 O.3       1 MOL        -0.1474
-      4 O2         -0.6805    1.0044    0.3260 O.2       1 MOL        -0.1474
-      5 Cl1         1.4816   -1.6291    1.4529 Cl        1 MOL        -0.0407
-      6 Cl2         2.4512   -0.2343   -0.9545 Cl        1 MOL        -0.0407
-      7 Cl3         1.8774    1.2600    1.4804 Cl        1 MOL        -0.0407
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    5 1
-     3    1    6 1
-     4    1    7 1
-     5    2    3 1
-     6    2    4 2
diff --git a/mol2files_sybyl/mobley_2484519.mol2 b/mol2files_sybyl/mobley_2484519.mol2
deleted file mode 100644
index 326e0f56..00000000
--- a/mol2files_sybyl/mobley_2484519.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-bencl.xyz	      0.0000000
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0230    2.4025   -0.0044 C.ar      1 MOL        -0.1161
-      2 C2          1.3641    2.4109   -0.0030 C.ar      1 MOL        -0.1293
-      3 C3         -0.7043    1.1941   -0.0031 C.ar      1 MOL        -0.1293
-      4 C4          2.0657    1.2152    0.0000 C.ar      1 MOL        -0.1057
-      5 C5          0.0000    0.0000    0.0000 C.ar      1 MOL        -0.1057
-      6 C6          1.3903    0.0000    0.0000 C.ar      1 MOL        -0.1036
-      7 C7          2.1521   -1.2948    0.0100 C.3       1 MOL         0.1060
-      8 Cl1         2.5068   -1.9020   -1.6568 Cl        1 MOL        -0.2123
-      9 H1         -0.5683    3.3294   -0.0053 H         1 MOL         0.1314
-     10 H2          1.8981    3.3445   -0.0028 H         1 MOL         0.1325
-     11 H3         -1.7797    1.1809   -0.0029 H         1 MOL         0.1325
-     12 H4          3.1420    1.2281   -0.0029 H         1 MOL         0.1324
-     13 H5         -0.5341   -0.9345   -0.0029 H         1 MOL         0.1324
-     14 H6          3.1108   -1.1890    0.4919 H         1 MOL         0.0674
-     15 H7          1.5948   -2.0808    0.4941 H         1 MOL         0.0674
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
-    15    7   15 1
diff --git a/mol2files_sybyl/mobley_2487143.mol2 b/mol2files_sybyl/mobley_2487143.mol2
deleted file mode 100644
index f0fb52b8..00000000
--- a/mol2files_sybyl/mobley_2487143.mol2
+++ /dev/null
@@ -1,45 +0,0 @@
-@<TRIPOS>MOLECULE
-hexan_2_one
-   19    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0524   -1.1535    1.4356 C.2       1 MOL         0.5592
-      2 C2          0.6248    0.1472    0.8064 C.3       1 MOL        -0.1999
-      3 C3          3.1880   -5.7095    0.9832 C.3       1 MOL        -0.0898
-      4 C4          1.7900   -2.1235    0.5294 C.3       1 MOL        -0.1793
-      5 C5          2.8590   -4.3961    0.2917 C.3       1 MOL        -0.0800
-      6 C6          2.1535   -3.4261    1.2382 C.3       1 MOL        -0.0703
-      7 O1          0.8085   -1.3966    2.6164 O.2       1 MOL        -0.5288
-      8 H1          1.5048    0.6894    0.4521 H         1 MOL         0.0619
-      9 H2         -0.0551   -0.0542   -0.0249 H         1 MOL         0.0619
-     10 H3          0.1051    0.7620    1.5467 H         1 MOL         0.0619
-     11 H4          2.2787   -6.2026    1.3414 H         1 MOL         0.0325
-     12 H5          3.6912   -6.3885    0.2876 H         1 MOL         0.0325
-     13 H6          3.8511   -5.5470    1.8389 H         1 MOL         0.0325
-     14 H7          2.6990   -1.6260    0.1732 H         1 MOL         0.0631
-     15 H8          1.1465   -2.3345   -0.3318 H         1 MOL         0.0631
-     16 H9          2.2225   -4.5973   -0.5779 H         1 MOL         0.0417
-     17 H10         3.7855   -3.9445   -0.0817 H         1 MOL         0.0417
-     18 H11         2.8012   -3.2110    2.0973 H         1 MOL         0.0481
-     19 H12         1.2453   -3.8944    1.6379 H         1 MOL         0.0481
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    4 1
-     3    1    7 2
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    5   16 1
-    16    5   17 1
-    17    6   18 1
-    18    6   19 1
diff --git a/mol2files_sybyl/mobley_2489709.mol2 b/mol2files_sybyl/mobley_2489709.mol2
deleted file mode 100644
index ffa52e88..00000000
--- a/mol2files_sybyl/mobley_2489709.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-12_dichlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1214
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1214
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1175
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1175
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.0175
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0175
-      7 Cl1         4.2486   -2.2906    2.8467 Cl        1 MOL        -0.0706
-      8 Cl2         1.7705   -0.9089    4.4056 Cl        1 MOL        -0.0706
-      9 H1          1.8980   -1.0610   -1.1946 H         1 MOL         0.1409
-     10 H2          0.0003   -0.0005   -0.0003 H         1 MOL         0.1409
-     11 H3          3.7585   -2.0638    0.0736 H         1 MOL         0.1511
-     12 H4         -0.0387    0.0589    2.4638 H         1 MOL         0.1511
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
diff --git a/mol2files_sybyl/mobley_2493732.mol2 b/mol2files_sybyl/mobley_2493732.mol2
deleted file mode 100644
index 849532c1..00000000
--- a/mol2files_sybyl/mobley_2493732.mol2
+++ /dev/null
@@ -1,19 +0,0 @@
-@<TRIPOS>MOLECULE
-11_dichloroethene
-    6     5     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5468   -0.2635   -0.8997 C.2       1 MOL        -0.2062
-      2 C2         -0.9360   -1.5194   -1.1376 C.2       1 MOL         0.0740
-      3 Cl1        -0.5836   -2.7829   -0.0179 Cl        1 MOL        -0.0763
-      4 Cl2        -1.8050   -1.9208   -2.5723 Cl        1 MOL        -0.0763
-      5 H1         -0.7632    0.5391   -1.5975 H         1 MOL         0.1424
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1424
-@<TRIPOS>BOND
-     1    1    2 2
-     2    2    3 1
-     3    2    4 1
-     4    1    5 1
-     5    1    6 1
diff --git a/mol2files_sybyl/mobley_2501588.mol2 b/mol2files_sybyl/mobley_2501588.mol2
deleted file mode 100644
index 4c178b67..00000000
--- a/mol2files_sybyl/mobley_2501588.mol2
+++ /dev/null
@@ -1,89 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08046_AM1BCC_v1_0
-   40    41     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          5.0474   -1.7094   -1.2327 C.ar      1 MOL         0.0061
-      2 C2          6.3388    0.2217   -1.8426 C.ar      1 MOL         0.0061
-      3 C3          6.2761   -1.0412   -1.2391 C.ar      1 MOL        -0.1895
-      4 C4          3.9132   -1.0983   -1.8020 C.ar      1 MOL        -0.2073
-      5 C5          5.1823    0.8045   -2.4056 C.ar      1 MOL        -0.2073
-      6 C6          3.9203    0.1814   -2.3962 C.ar      1 MOL         0.2977
-      7 C7          0.7695    0.3106   -6.1862 C.3       1 MOL        -0.1255
-      8 C8          0.1917    1.2598   -5.1752 C.3       1 MOL        -0.1255
-      9 C9          1.2113    0.2332   -4.7454 C.3       1 MOL        -0.1376
-     10 C10         1.3884    3.1242   -0.2299 C.3       1 MOL        -0.0891
-     11 C11         2.6125    0.6247   -4.3742 C.3       1 MOL         0.2239
-     12 C12         1.9918    1.8517   -0.8041 C.3       1 MOL        -0.1077
-     13 C13         2.2217    1.9754   -2.3125 C.3       1 MOL         0.1979
-     14 C14         7.5149   -1.6786   -0.6529 C.3       1 MOL         0.7050
-     15 N1          2.7242    0.7152   -2.9027 N.pl3     1 MOL        -0.6912
-     16 N2          2.6796   -1.8573   -1.7496 N.pl3     1 MOL         0.3201
-     17 N3          5.3767    2.0940   -3.0324 N.pl3     1 MOL         0.3201
-     18 O1          2.3958   -2.5331   -2.7481 O.3       1 MOL        -0.1862
-     19 O2          2.0542   -1.8345   -0.6810 O.2       1 MOL        -0.1862
-     20 O3          5.4105    2.1213   -4.2690 O.3       1 MOL        -0.1862
-     21 O4          5.5418    3.0613   -2.2778 O.2       1 MOL        -0.1862
-     22 F1          7.2346   -2.6178    0.2895 F         1 MOL        -0.2315
-     23 F2          8.2634   -2.3008   -1.6012 F         1 MOL        -0.2315
-     24 F3          8.3345   -0.7737   -0.0541 F         1 MOL        -0.2315
-     25 H1          4.9641   -2.7007   -0.7847 H         1 MOL         0.1875
-     26 H2          7.2901    0.7564   -1.8787 H         1 MOL         0.1875
-     27 H3          0.1317   -0.4821   -6.5616 H         1 MOL         0.0743
-     28 H4          1.4565    0.7111   -6.9232 H         1 MOL         0.0743
-     29 H5          0.4870    2.3009   -5.2346 H         1 MOL         0.0743
-     30 H6         -0.8359    1.1082   -4.8637 H         1 MOL         0.0743
-     31 H7          0.8663   -0.6259   -4.1796 H         1 MOL         0.0964
-     32 H8          2.0525    3.9795   -0.3908 H         1 MOL         0.0370
-     33 H9          0.4226    3.3458   -0.6951 H         1 MOL         0.0370
-     34 H10         1.2288    3.0154    0.8474 H         1 MOL         0.0370
-     35 H11         2.8892    1.5781   -4.8400 H         1 MOL         0.0554
-     36 H12         3.2875   -0.1432   -4.7743 H         1 MOL         0.0554
-     37 H13         1.3199    1.0105   -0.5979 H         1 MOL         0.0528
-     38 H14         2.9340    1.6452   -0.2840 H         1 MOL         0.0528
-     39 H15         1.2592    2.2223   -2.7750 H         1 MOL         0.0735
-     40 H16         2.8869    2.8146   -2.5364 H         1 MOL         0.0735
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    3 ar
-     4    2    5 ar
-     5    3   14 1
-     6    4    6 ar
-     7    4   16 1
-     8    5    6 ar
-     9    5   17 1
-    10    6   15 1
-    11    7    8 1
-    12    7    9 1
-    13    8    9 1
-    14    9   11 1
-    15   10   12 1
-    16   11   15 1
-    17   12   13 1
-    18   13   15 1
-    19   14   22 1
-    20   14   23 1
-    21   14   24 1
-    22   16   18 1
-    23   16   19 2
-    24   17   20 1
-    25   17   21 2
-    26    1   25 1
-    27    2   26 1
-    28    7   27 1
-    29    7   28 1
-    30    8   29 1
-    31    8   30 1
-    32    9   31 1
-    33   10   32 1
-    34   10   33 1
-    35   10   34 1
-    36   11   35 1
-    37   11   36 1
-    38   12   37 1
-    39   12   38 1
-    40   13   39 1
-    41   13   40 1
diff --git a/mol2files_sybyl/mobley_2517158.mol2 b/mol2files_sybyl/mobley_2517158.mol2
deleted file mode 100644
index a29e8e49..00000000
--- a/mol2files_sybyl/mobley_2517158.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-1_bromoheptane
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2501   -0.5584    0.8998 C.3       1 MOL        -0.0899
-      2 C2          1.7279   -0.3976    1.2185 C.3       1 MOL        -0.0777
-      3 C3          2.6062   -0.9723    0.1073 C.3       1 MOL        -0.0770
-      4 C4          4.0924   -0.8387    0.4475 C.3       1 MOL        -0.0766
-      5 C5          4.9703   -1.3796   -0.6833 C.3       1 MOL        -0.0807
-      6 C6          6.4692   -1.2815   -0.3869 C.3       1 MOL        -0.0775
-      7 C7          7.3340   -1.8513   -1.4992 C.3       1 MOL        -0.0052
-      8 Br1         9.2123   -1.7427   -0.9902 Br        1 MOL        -0.1821
-      9 H1         -0.3593   -0.1443    1.7091 H         1 MOL         0.0320
-     10 H2         -0.0112   -0.0336   -0.0247 H         1 MOL         0.0320
-     11 H3         -0.0134   -1.6143    0.7821 H         1 MOL         0.0320
-     12 H4          1.9484   -0.9023    2.1664 H         1 MOL         0.0375
-     13 H5          1.9521    0.6665    1.3574 H         1 MOL         0.0375
-     14 H6          2.3958   -0.4498   -0.8338 H         1 MOL         0.0394
-     15 H7          2.3585   -2.0296   -0.0474 H         1 MOL         0.0394
-     16 H8          4.2976   -1.3833    1.3758 H         1 MOL         0.0397
-     17 H9          4.3339    0.2156    0.6281 H         1 MOL         0.0397
-     18 H10         4.7648   -0.8120   -1.5994 H         1 MOL         0.0450
-     19 H11         4.7046   -2.4231   -0.8923 H         1 MOL         0.0450
-     20 H12         6.7177   -0.2232   -0.2343 H         1 MOL         0.0531
-     21 H13         6.6897   -1.7892    0.5606 H         1 MOL         0.0531
-     22 H14         7.1333   -2.9090   -1.6857 H         1 MOL         0.0706
-     23 H15         7.2309   -1.2865   -2.4296 H         1 MOL         0.0706
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    7    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
-    20    6   21 1
-    21    7   22 1
-    22    7   23 1
diff --git a/mol2files_sybyl/mobley_2518989.mol2 b/mol2files_sybyl/mobley_2518989.mol2
deleted file mode 100644
index 0074d543..00000000
--- a/mol2files_sybyl/mobley_2518989.mol2
+++ /dev/null
@@ -1,89 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08023_AM1BCC_v1_0
-   40    41     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          5.9797   -9.8869   -4.1427 C.ar      1 MOL        -0.1130
-      2 C2          6.7851   -9.7590   -2.9916 C.ar      1 MOL        -0.1130
-      3 C3          5.3817   -8.7663   -4.7281 C.ar      1 MOL        -0.0571
-      4 C4          7.0063   -8.5083   -2.4062 C.ar      1 MOL        -0.0571
-      5 C5          5.6128   -7.5439   -4.1286 C.ar      1 MOL        -0.1341
-      6 C6          6.4017   -7.4183   -3.0009 C.ar      1 MOL        -0.1341
-      7 C7          5.1467   -6.2078   -4.4892 C.2       1 MOL         0.7327
-      8 C8          6.4428   -6.0015   -2.6473 C.2       1 MOL         0.7327
-      9 C9         -0.4152   -2.1294   -3.7797 C.3       1 MOL        -0.1205
-     10 C10         2.2635   -5.0226    1.3353 C.3       1 MOL        -0.1205
-     11 C11         0.2452   -3.1347   -2.8586 C.3       1 MOL         0.1462
-     12 C12         2.4812   -5.4269   -0.1082 C.3       1 MOL         0.1462
-     13 C13         6.7494   -3.1125   -3.7084 C.3       1 MOL         0.0261
-     14 C14         5.4399   -3.9108   -3.6060 C.3       1 MOL         0.3613
-     15 N1          5.6454   -5.3483   -3.5471 N.am      1 MOL        -0.5338
-     16 O1          4.4577   -5.9620   -5.4608 O.2       1 MOL        -0.5576
-     17 O2          7.1035   -5.5499   -1.7323 O.2       1 MOL        -0.5576
-     18 O3          1.6534   -3.0078   -2.9850 O.3       1 MOL        -0.4841
-     19 O4          1.9788   -4.3966   -0.9439 O.3       1 MOL        -0.4841
-     20 P1          2.6073   -4.2019   -2.4301 P.3       1 MOL         0.8699
-     21 S1          2.4872   -5.8077   -3.5311 S.2       1 MOL        -0.4465
-     22 S2          4.4927   -3.3175   -2.1681 S.3       1 MOL        -0.5305
-     23 Cl1         7.6498   -3.5309   -5.1979 Cl        1 MOL        -0.1869
-     24 H1          5.8247  -10.8717   -4.5805 H         1 MOL         0.1478
-     25 H2          7.2412  -10.6465   -2.5559 H         1 MOL         0.1478
-     26 H3          4.7625   -8.8498   -5.6152 H         1 MOL         0.1617
-     27 H4          7.6268   -8.3948   -1.5232 H         1 MOL         0.1617
-     28 H5         -0.1066   -1.1105   -3.5264 H         1 MOL         0.0578
-     29 H6         -0.1154   -2.3035   -4.8184 H         1 MOL         0.0578
-     30 H7         -1.5046   -2.1940   -3.7107 H         1 MOL         0.0578
-     31 H8          2.7889   -4.0876    1.5564 H         1 MOL         0.0578
-     32 H9          1.2010   -4.8443    1.5308 H         1 MOL         0.0578
-     33 H10         2.6230   -5.7986    2.0167 H         1 MOL         0.0578
-     34 H11        -0.0762   -4.1460   -3.1227 H         1 MOL         0.0762
-     35 H12        -0.0395   -2.9347   -1.8212 H         1 MOL         0.0762
-     36 H13         1.9397   -6.3528   -0.3241 H         1 MOL         0.0762
-     37 H14         3.5474   -5.5898   -0.2922 H         1 MOL         0.0762
-     38 H15         6.5503   -2.0371   -3.7641 H         1 MOL         0.1091
-     39 H16         7.4243   -3.2908   -2.8664 H         1 MOL         0.1091
-     40 H17         4.8416   -3.6828   -4.4943 H         1 MOL         0.1267
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7   15 am
-    10    7   16 2
-    11    8   15 am
-    12    8   17 2
-    13    9   11 1
-    14   10   12 1
-    15   11   18 1
-    16   12   19 1
-    17   13   14 1
-    18   13   23 1
-    19   14   15 1
-    20   14   22 1
-    21   18   20 1
-    22   19   20 1
-    23   20   21 2
-    24   20   22 1
-    25    1   24 1
-    26    2   25 1
-    27    3   26 1
-    28    4   27 1
-    29    9   28 1
-    30    9   29 1
-    31    9   30 1
-    32   10   31 1
-    33   10   32 1
-    34   10   33 1
-    35   11   34 1
-    36   11   35 1
-    37   12   36 1
-    38   12   37 1
-    39   13   38 1
-    40   13   39 1
-    41   14   40 1
diff --git a/mol2files_sybyl/mobley_2523689.mol2 b/mol2files_sybyl/mobley_2523689.mol2
deleted file mode 100644
index 34929dc9..00000000
--- a/mol2files_sybyl/mobley_2523689.mol2
+++ /dev/null
@@ -1,55 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08049_AM1BCC_v1_0
-   23    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          6.0996    0.8286   -6.6981 C.ar      1 MOL        -0.1268
-      2 C2          4.7779    1.2036   -6.9077 C.ar      1 MOL        -0.1265
-      3 C3          6.4655    0.2751   -5.4785 C.ar      1 MOL        -0.1265
-      4 C4          3.8199    1.0253   -5.8989 C.ar      1 MOL        -0.1112
-      5 C5          5.5064    0.0991   -4.4738 C.ar      1 MOL        -0.1112
-      6 C6          4.1571    0.4683   -4.6562 C.ar      1 MOL         0.0528
-      7 C7          3.0049   -0.4940   -1.4322 C.2       1 MOL         0.2917
-      8 C8          1.5601   -0.2117   -1.3251 C.2       1 MOL         0.1563
-      9 C9          1.0308    0.3010   -2.4421 C.2       1 MOL        -0.2261
-     10 C10         1.8334    0.5768   -3.6765 C.2       1 MOL         0.7115
-     11 N1          3.7653   -0.2762   -2.4490 N.2       1 MOL        -0.3851
-     12 N2          3.2026    0.2680   -3.5893 N.am      1 MOL        -0.1241
-     13 N3          0.9237   -0.5002   -0.1272 N.pl3     1 MOL        -0.8654
-     14 O1          1.2549    1.0487   -4.6552 O.2       1 MOL        -0.5939
-     15 Cl1        -0.6598    0.7009   -2.4943 Cl        1 MOL        -0.0645
-     16 H1          6.8391    0.9674   -7.4818 H         1 MOL         0.1342
-     17 H2          4.4803    1.6383   -7.8590 H         1 MOL         0.1362
-     18 H3          7.4953   -0.0232   -5.3009 H         1 MOL         0.1362
-     19 H4          2.8113    1.3442   -6.1366 H         1 MOL         0.1507
-     20 H5          5.8399   -0.3397   -3.5363 H         1 MOL         0.1507
-     21 H6          3.4659   -0.9383   -0.5338 H         1 MOL         0.0521
-     22 H7          1.4880   -0.3058    0.6976 H         1 MOL         0.4444
-     23 H8         -0.0007   -0.0714   -0.0642 H         1 MOL         0.4444
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6   12 1
-     8    7    8 1
-     9    7   11 2
-    10    8    9 2
-    11    8   13 1
-    12    9   10 1
-    13    9   15 1
-    14   10   12 am
-    15   10   14 2
-    16   11   12 1
-    17    1   16 1
-    18    2   17 1
-    19    3   18 1
-    20    4   19 1
-    21    5   20 1
-    22    7   21 1
-    23   13   22 1
-    24   13   23 1
diff --git a/mol2files_sybyl/mobley_252413.mol2 b/mol2files_sybyl/mobley_252413.mol2
deleted file mode 100644
index f9e8912d..00000000
--- a/mol2files_sybyl/mobley_252413.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-22_dimethylpentane
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1157   -0.6028    0.9138 C.3       1 MOL        -0.0898
-      2 C2          4.2864   -1.3365    2.5308 C.3       1 MOL        -0.0830
-      3 C3          3.1823    0.3307    4.0430 C.3       1 MOL        -0.0830
-      4 C4          3.1488   -2.0999    4.6201 C.3       1 MOL        -0.0830
-      5 C5          1.4841   -0.3503    1.5314 C.3       1 MOL        -0.0757
-      6 C6          1.7432   -1.2968    2.7085 C.3       1 MOL        -0.0671
-      7 C7          3.0858   -1.0883    3.4587 C.3       1 MOL        -0.0538
-      8 H1         -0.6813   -0.4428    1.6470 H         1 MOL         0.0312
-      9 H2         -0.0528    0.0798    0.0749 H         1 MOL         0.0312
-     10 H3          0.0377   -1.6281    0.5382 H         1 MOL         0.0312
-     11 H4          4.2222   -2.3222    2.0568 H         1 MOL         0.0326
-     12 H5          4.3494   -0.5843    1.7378 H         1 MOL         0.0326
-     13 H6          5.2295   -1.2966    3.0880 H         1 MOL         0.0326
-     14 H7          4.0809    0.4413    4.6612 H         1 MOL         0.0326
-     15 H8          2.3155    0.5581    4.6736 H         1 MOL         0.0326
-     16 H9          3.2367    1.0908    3.2572 H         1 MOL         0.0326
-     17 H10         3.0980   -3.1304    4.2506 H         1 MOL         0.0326
-     18 H11         4.0805   -1.9965    5.1880 H         1 MOL         0.0326
-     19 H12         2.3167   -1.9535    5.3179 H         1 MOL         0.0326
-     20 H13         2.2453   -0.4851    0.7563 H         1 MOL         0.0378
-     21 H14         1.5291    0.6928    1.8608 H         1 MOL         0.0378
-     22 H15         1.6996   -2.3304    2.3390 H         1 MOL         0.0366
-     23 H16         0.9164   -1.1952    3.4248 H         1 MOL         0.0366
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    7 1
-     3    3    7 1
-     4    4    7 1
-     5    5    6 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
-    22    6   23 1
diff --git a/mol2files_sybyl/mobley_2577969.mol2 b/mol2files_sybyl/mobley_2577969.mol2
deleted file mode 100644
index f9ec82a2..00000000
--- a/mol2files_sybyl/mobley_2577969.mol2
+++ /dev/null
@@ -1,63 +0,0 @@
-@<TRIPOS>MOLECULE
-pyrene
-   26    29     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          5.0322    4.9314    4.0194 C.ar      1 MOL        -0.1273
-      2 C2          0.6739    0.6604    0.5383 C.ar      1 MOL        -0.1273
-      3 C3          3.8665    4.4770    4.6339 C.ar      1 MOL        -0.1139
-      4 C4          5.3358    4.5408    2.7163 C.ar      1 MOL        -0.1139
-      5 C5          0.3704    1.0508    1.8415 C.ar      1 MOL        -0.1139
-      6 C6          1.8395    1.1148   -0.0764 C.ar      1 MOL        -0.1139
-      7 C7          1.8096    3.1560    4.5523 C.ar      1 MOL        -0.1089
-      8 C8          4.7629    3.2844    0.6973 C.ar      1 MOL        -0.1089
-      9 C9          0.9434    2.3071    3.8604 C.ar      1 MOL        -0.1089
-     10 C10         3.8966    2.4356    0.0054 C.ar      1 MOL        -0.1089
-     11 C11         2.9864    3.6238    3.9523 C.ar      1 MOL        -0.0390
-     12 C12         4.4760    3.6886    2.0081 C.ar      1 MOL        -0.0390
-     13 C13         1.2303    1.9029    2.5497 C.ar      1 MOL        -0.0390
-     14 C14         2.7198    1.9677    0.6053 C.ar      1 MOL        -0.0390
-     15 C15         3.2928    3.2263    2.6300 C.ar      1 MOL        -0.0154
-     16 C16         2.4137    2.3648    1.9278 C.ar      1 MOL        -0.0154
-     17 H1          5.7053    5.5922    4.5581 H         1 MOL         0.1330
-     18 H2          0.0005    0.0001   -0.0009 H         1 MOL         0.1330
-     19 H3          3.6512    4.7959    5.6516 H         1 MOL         0.1336
-     20 H4          6.2517    4.9089    2.2588 H         1 MOL         0.1336
-     21 H5         -0.5454    0.6828    2.2993 H         1 MOL         0.1336
-     22 H6          2.0541    0.7964   -1.0944 H         1 MOL         0.1336
-     23 H7          1.5529    3.4483    5.5686 H         1 MOL         0.1330
-     24 H8          5.6670    3.6273    0.1982 H         1 MOL         0.1330
-     25 H9          0.0386    1.9641    4.3585 H         1 MOL         0.1330
-     26 H10         4.1524    2.1433   -1.0111 H         1 MOL         0.1330
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    2    6 ar
-     5    3   11 ar
-     6    4   12 ar
-     7    5   13 ar
-     8    6   14 ar
-     9    7    9 ar
-    10    7   11 ar
-    11    8   10 ar
-    12    8   12 ar
-    13    9   13 ar
-    14   10   14 ar
-    15   11   15 ar
-    16   12   15 ar
-    17   13   16 ar
-    18   14   16 ar
-    19   15   16 ar
-    20    1   17 1
-    21    2   18 1
-    22    3   19 1
-    23    4   20 1
-    24    5   21 1
-    25    6   22 1
-    26    7   23 1
-    27    8   24 1
-    28    9   25 1
-    29   10   26 1
diff --git a/mol2files_sybyl/mobley_2613240.mol2 b/mol2files_sybyl/mobley_2613240.mol2
deleted file mode 100644
index 9dc9dcfd..00000000
--- a/mol2files_sybyl/mobley_2613240.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_005
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL        -0.1290
-      2 C2          0.8070   -0.4630    0.5610 C.ar      1 MOL        -0.1290
-      3 C3          2.9210   -1.6310    0.6080 C.ar      1 MOL        -0.1790
-      4 C4          0.7640   -0.4840    1.9550 C.ar      1 MOL        -0.1790
-      5 C5          2.8780   -1.6520    2.0020 C.ar      1 MOL         0.1021
-      6 C6          1.8000   -1.0790    2.6760 C.ar      1 MOL         0.1021
-      7 C7          4.9610   -2.7970    1.9300 C.3       1 MOL         0.1107
-      8 C8          0.6100   -0.4840    4.6470 C.3       1 MOL         0.1107
-      9 O1          3.8970   -2.2350    2.6950 O.3       1 MOL        -0.3049
-     10 O2          1.7470   -1.0920    4.0370 O.3       1 MOL        -0.3049
-     11 H1          1.9180   -1.0200   -1.1980 H         1 MOL         0.1330
-     12 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.1330
-     13 H3          3.7580   -2.0760    0.0770 H         1 MOL         0.1380
-     14 H4         -0.0790   -0.0340    2.4730 H         1 MOL         0.1380
-     15 H5          5.7060   -3.2290    2.6040 H         1 MOL         0.0430
-     16 H6          5.4190   -2.0200    1.3140 H         1 MOL         0.0430
-     17 H7          4.5590   -3.5820    1.2850 H         1 MOL         0.0430
-     18 H8          0.6930   -0.5640    5.7340 H         1 MOL         0.0430
-     19 H9         -0.2990   -0.9830    4.3030 H         1 MOL         0.0430
-     20 H10         0.5750    0.5700    4.3630 H         1 MOL         0.0430
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    9 1
-     8    6   10 1
-     9    7    9 1
-    10    8   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
diff --git a/mol2files_sybyl/mobley_2636578.mol2 b/mol2files_sybyl/mobley_2636578.mol2
deleted file mode 100644
index 52d63424..00000000
--- a/mol2files_sybyl/mobley_2636578.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_027
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -6.1760    0.8030    0.1260 C.3       1 MOL        -0.0954
-      2 C2         -6.1870    1.7610   -1.0530 C.3       1 MOL         0.1344
-      3 C3         -5.2920   -0.4070   -0.1310 C.3       1 MOL         0.1344
-      4 N1         -7.0990    3.8350   -1.7790 N.3       1 MOL         0.3792
-      5 N2         -4.4950   -2.4230    0.8500 N.3       1 MOL         0.3792
-      6 O1         -6.4310    3.5310   -2.7680 O.3       1 MOL        -0.1740
-      7 O2         -3.9360   -2.4750   -0.2460 O.3       1 MOL        -0.1740
-      8 O3         -7.8030    4.8290   -1.5820 O.3       1 MOL        -0.1740
-      9 O4         -4.4500   -3.2170    1.7930 O.3       1 MOL        -0.1740
-     10 O5         -7.0180    2.8700   -0.7370 O.3       1 MOL        -0.3500
-     11 O6         -5.3010   -1.2610    1.0050 O.3       1 MOL        -0.3500
-     12 H1         -5.8440    1.3250    1.0330 H         1 MOL         0.0877
-     13 H2         -7.2000    0.4800    0.3550 H         1 MOL         0.0877
-     14 H3         -5.1780    2.1320   -1.2640 H         1 MOL         0.0727
-     15 H4         -6.5820    1.2740   -1.9490 H         1 MOL         0.0727
-     16 H5         -4.2570   -0.1020   -0.3140 H         1 MOL         0.0727
-     17 H6         -5.6400   -0.9790   -0.9970 H         1 MOL         0.0727
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2   10 1
-     4    3   11 1
-     5    4    6 1
-     6    4    8 1
-     7    4   10 1
-     8    5    7 1
-     9    5    9 1
-    10    5   11 1
-    11    1   12 1
-    12    1   13 1
-    13    2   14 1
-    14    2   15 1
-    15    3   16 1
-    16    3   17 1
diff --git a/mol2files_sybyl/mobley_2659552.mol2 b/mol2files_sybyl/mobley_2659552.mol2
deleted file mode 100644
index 27d0fda2..00000000
--- a/mol2files_sybyl/mobley_2659552.mol2
+++ /dev/null
@@ -1,58 +0,0 @@
-@<TRIPOS>MOLECULE
-ch3ph.xyz
-   25    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.3376    2.4162    0.0231 C.ar      1 MOL        -0.0944
-      2 C2         -0.7133    1.1854    0.0000 C.ar      1 MOL        -0.0800
-      3 C3          2.0491    1.2256    0.0000 C.ar      1 MOL        -0.1391
-      4 C4          0.0000    0.0000    0.0000 C.ar      1 MOL        -0.1379
-      5 C5         -0.0502    2.4075    0.0307 C.ar      1 MOL        -0.1525
-      6 C6          1.3932    0.0000    0.0000 C.ar      1 MOL        -0.0580
-      7 C7         -0.8691    3.6657   -0.0465 C.2       1 MOL         0.6823
-      8 C8          2.1635   -1.2991    0.0104 C.3       1 MOL        -0.0488
-      9 C9         -1.2173    5.9813    0.4873 C.3       1 MOL         0.0786
-     10 C10         0.1890    4.6528    1.9780 C.3       1 MOL         0.0907
-     11 N1         -0.4888    4.7429    0.6967 N.am      1 MOL        -0.4806
-     12 O1         -1.8129    3.7149   -0.7951 O.2       1 MOL        -0.5809
-     13 H1          1.8707    3.3503    0.0140 H         1 MOL         0.1361
-     14 H2         -1.7871    1.1724   -0.0350 H         1 MOL         0.1456
-     15 H3          3.1247    1.2555   -0.0228 H         1 MOL         0.1311
-     16 H4         -0.5320   -0.9358   -0.0145 H         1 MOL         0.1326
-     17 H5          3.1895   -1.1502   -0.3059 H         1 MOL         0.0417
-     18 H6          2.1824   -1.7278    1.0087 H         1 MOL         0.0463
-     19 H7          1.7091   -2.0282   -0.6518 H         1 MOL         0.0452
-     20 H8         -1.4604    6.0943   -0.5570 H         1 MOL         0.0639
-     21 H9         -2.1417    6.0047    1.0605 H         1 MOL         0.0255
-     22 H10        -0.5909    6.8081    0.8023 H         1 MOL         0.0359
-     23 H11         0.5210    3.6477    2.1775 H         1 MOL         0.0529
-     24 H12        -0.4878    4.9490    2.7760 H         1 MOL         0.0265
-     25 H13         1.0489    5.3152    2.0001 H         1 MOL         0.0373
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7   11 am
-    10    7   12 2
-    11    9   11 1
-    12   10   11 1
-    13    1   13 1
-    14    2   14 1
-    15    3   15 1
-    16    4   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22    9   22 1
-    23   10   23 1
-    24   10   24 1
-    25   10   25 1
diff --git a/mol2files_sybyl/mobley_2661134.mol2 b/mol2files_sybyl/mobley_2661134.mol2
deleted file mode 100644
index 11c78a02..00000000
--- a/mol2files_sybyl/mobley_2661134.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-3_cyanophenol
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          4.0608   -2.1543   -0.0062 C.1       1 MOL         0.2298
-      2 C2          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0955
-      3 C3          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1283
-      4 C4          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.1924
-      5 C5          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1200
-      6 C6          2.9683   -1.5204    0.6618 C.ar      1 MOL         0.0174
-      7 C7          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.1216
-      8 N1          4.9492   -2.6698   -0.5495 N.1       1 MOL        -0.3554
-      9 O1          1.9057   -0.6810    4.0609 O.3       1 MOL        -0.4936
-     10 H1         -0.0003   -0.0001    0.0002 H         1 MOL         0.1417
-     11 H2          1.8825   -1.0931   -1.1612 H         1 MOL         0.1478
-     12 H3          0.0009    0.2000    2.4674 H         1 MOL         0.1396
-     13 H4          3.8005   -1.8011    2.6364 H         1 MOL         0.1639
-     14 H5          1.2259   -0.0346    4.3256 H         1 MOL         0.4236
-@<TRIPOS>BOND
-     1    1    6 1
-     2    1    8 3
-     3    2    3 ar
-     4    2    4 ar
-     5    3    6 ar
-     6    4    7 ar
-     7    5    6 ar
-     8    5    7 ar
-     9    7    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    9   14 1
diff --git a/mol2files_sybyl/mobley_2681549.mol2 b/mol2files_sybyl/mobley_2681549.mol2
deleted file mode 100644
index c1771f50..00000000
--- a/mol2files_sybyl/mobley_2681549.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-135_trichlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8994   -1.0130   -0.0784 C.ar      1 MOL        -0.1221
-      2 C2          0.8129   -0.3274    1.9678 C.ar      1 MOL        -0.1221
-      3 C3          2.9471   -1.4565    2.0530 C.ar      1 MOL        -0.1221
-      4 C4          0.8258   -0.4081    0.5753 C.ar      1 MOL         0.0316
-      5 C5          2.9600   -1.5372    0.6605 C.ar      1 MOL         0.0316
-      6 C6          1.8736   -0.8516    2.7066 C.ar      1 MOL         0.0316
-      7 Cl1        -0.4826    0.2387   -0.3368 Cl        1 MOL        -0.0750
-      8 Cl2         4.2844   -2.2835   -0.1463 Cl        1 MOL        -0.0750
-      9 Cl3         1.8571   -0.7527    4.4248 Cl        1 MOL        -0.0750
-     10 H1          1.9095   -1.0762   -1.1646 H         1 MOL         0.1656
-     11 H2         -0.0242    0.1446    2.4781 H         1 MOL         0.1656
-     12 H3          3.7746   -1.8650    2.6295 H         1 MOL         0.1656
-@<TRIPOS>BOND
-     1    1    4 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    6 ar
-     5    3    5 ar
-     6    3    6 ar
-     7    4    7 1
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
diff --git a/mol2files_sybyl/mobley_2689721.mol2 b/mol2files_sybyl/mobley_2689721.mol2
deleted file mode 100644
index 89b64c03..00000000
--- a/mol2files_sybyl/mobley_2689721.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclohexane
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1105   -1.0856    0.1131 C.3       1 MOL        -0.0738
-      2 C2          1.2040   -1.3799    1.1364 C.3       1 MOL        -0.0738
-      3 C3         -1.2275   -1.6906    0.5295 C.3       1 MOL        -0.0738
-      4 C4          0.7971   -0.9348    2.5386 C.3       1 MOL        -0.0738
-      5 C5         -1.6344   -1.2454    1.9315 C.3       1 MOL        -0.0738
-      6 C6         -0.5409   -1.5397    2.9549 C.3       1 MOL        -0.0738
-      7 H1          0.0001   -0.0000   -0.0000 H         1 MOL         0.0369
-      8 H2          0.4053   -1.4803   -0.8657 H         1 MOL         0.0369
-      9 H3          1.4165   -2.4561    1.1431 H         1 MOL         0.0369
-     10 H4          2.1302   -0.8733    0.8428 H         1 MOL         0.0369
-     11 H5         -2.0028   -1.4012   -0.1890 H         1 MOL         0.0369
-     12 H6         -1.1571   -2.7850    0.5008 H         1 MOL         0.0369
-     13 H7          1.5724   -1.2243    3.2570 H         1 MOL         0.0369
-     14 H8          0.7268    0.1595    2.5672 H         1 MOL         0.0369
-     15 H9         -1.8468   -0.1691    1.9248 H         1 MOL         0.0369
-     16 H10        -2.5606   -1.7519    2.2252 H         1 MOL         0.0369
-     17 H11        -0.4306   -2.6253    3.0680 H         1 MOL         0.0369
-     18 H12        -0.8356   -1.1449    3.9337 H         1 MOL         0.0369
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    4   14 1
-    15    5   15 1
-    16    5   16 1
-    17    6   17 1
-    18    6   18 1
diff --git a/mol2files_sybyl/mobley_2693089.mol2 b/mol2files_sybyl/mobley_2693089.mol2
deleted file mode 100644
index 046df4d1..00000000
--- a/mol2files_sybyl/mobley_2693089.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-2_isobutylpyrazine
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.3106    3.1444   -1.9980 C.ar      1 MOL         0.2725
-      2 C2         -3.1113    3.0372   -0.8822 C.ar      1 MOL         0.2850
-      3 C3         -0.4783    2.6221   -0.7332 C.ar      1 MOL         0.2780
-      4 C4         -1.2871    2.5197    0.3646 C.ar      1 MOL         0.3046
-      5 C5         -2.0273    0.0017    1.8759 C.3       1 MOL        -0.0891
-      6 C6          0.3173   -0.0296    1.0009 C.3       1 MOL        -0.0891
-      7 C7         -0.6900    2.1628    1.7040 C.3       1 MOL        -0.1231
-      8 C8         -0.6434    0.6475    1.9816 C.3       1 MOL        -0.0622
-      9 N1         -0.9796    2.9388   -1.9435 N.ar      1 MOL        -0.6277
-     10 N2         -2.6101    2.7203    0.3281 N.ar      1 MOL        -0.6330
-     11 H1         -2.7141    3.3990   -2.9702 H         1 MOL         0.0335
-     12 H2         -4.1807    3.2026   -0.9268 H         1 MOL         0.0327
-     13 H3          0.5923    2.4577   -0.6971 H         1 MOL         0.0329
-     14 H4         -2.4722    0.1745    0.8900 H         1 MOL         0.0357
-     15 H5         -2.7109    0.3989    2.6327 H         1 MOL         0.0357
-     16 H6         -1.9626   -1.0806    2.0315 H         1 MOL         0.0357
-     17 H7          0.3859   -1.1039    1.2022 H         1 MOL         0.0357
-     18 H8         -0.0146    0.1006   -0.0349 H         1 MOL         0.0357
-     19 H9          1.3247    0.3905    1.0902 H         1 MOL         0.0357
-     20 H10         0.3182    2.5893    1.7889 H         1 MOL         0.0594
-     21 H11        -1.2868    2.6637    2.4783 H         1 MOL         0.0594
-     22 H12        -0.2628    0.4721    2.9960 H         1 MOL         0.0521
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    9 ar
-     3    2   10 ar
-     4    3    4 ar
-     5    3    9 ar
-     6    4    7 1
-     7    4   10 ar
-     8    5    8 1
-     9    6    8 1
-    10    7    8 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    5   14 1
-    15    5   15 1
-    16    5   16 1
-    17    6   17 1
-    18    6   18 1
-    19    6   19 1
-    20    7   20 1
-    21    7   21 1
-    22    8   22 1
diff --git a/mol2files_sybyl/mobley_2725215.mol2 b/mol2files_sybyl/mobley_2725215.mol2
deleted file mode 100644
index 176a78da..00000000
--- a/mol2files_sybyl/mobley_2725215.mol2
+++ /dev/null
@@ -1,92 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08040_AM1BCC_v1_0
-   42    42     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          4.0856   -1.9690   -4.0932 C.ar      1 MOL         0.0688
-      2 C2          4.6516   -1.6551   -1.7647 C.ar      1 MOL         0.0688
-      3 C3          3.1949   -0.8871   -3.9914 C.ar      1 MOL        -0.2376
-      4 C4          3.7505   -0.5736   -1.7057 C.ar      1 MOL        -0.2376
-      5 C5          2.9678   -0.1574   -2.8023 C.ar      1 MOL         0.3490
-      6 C6          4.7956   -2.3563   -2.9607 C.ar      1 MOL        -0.4017
-      7 C7         -1.1940   -0.5700   -1.2718 C.3       1 MOL        -0.0914
-      8 C8          2.4495    4.4804   -4.0013 C.3       1 MOL        -0.0914
-      9 C9          4.9785   -5.1303   -2.7012 C.3       1 MOL        -0.3684
-     10 C10         0.0393   -0.5050   -2.1593 C.3       1 MOL        -0.1077
-     11 C11         1.8203    3.1043   -3.8517 C.3       1 MOL        -0.1077
-     12 C12         0.8632    0.7537   -1.8775 C.3       1 MOL         0.2283
-     13 C13         2.6144    2.2304   -2.8771 C.3       1 MOL         0.2283
-     14 N1          2.0160    0.8764   -2.7987 N.pl3     1 MOL        -0.7247
-     15 N2          2.4672   -0.5413   -5.1954 N.pl3     1 MOL         0.3173
-     16 N3          3.6829    0.1097   -0.4319 N.pl3     1 MOL         0.3173
-     17 O1          1.4738   -1.2319   -5.4614 O.3       1 MOL        -0.1879
-     18 O2          2.9430    0.3584   -5.9002 O.2       1 MOL        -0.1879
-     19 O3          3.1293   -0.4991    0.4935 O.3       1 MOL        -0.1879
-     20 O4          4.2172    1.2225   -0.3545 O.2       1 MOL        -0.1879
-     21 O5          6.3884   -3.7721   -4.4475 O.2       1 MOL        -0.6454
-     22 O6          6.9140   -3.5096   -1.9921 O.2       1 MOL        -0.6454
-     23 S1          5.9590   -3.6978   -3.0657 S.o2      1 MOL         1.4020
-     24 H1          4.2186   -2.4858   -5.0431 H         1 MOL         0.1911
-     25 H2          5.2375   -1.9299   -0.8870 H         1 MOL         0.1911
-     26 H3         -0.9146   -0.5855   -0.2133 H         1 MOL         0.0387
-     27 H4         -1.8469    0.2919   -1.4429 H         1 MOL         0.0387
-     28 H5         -1.7673   -1.4776   -1.4855 H         1 MOL         0.0387
-     29 H6          2.4840    5.0022   -3.0396 H         1 MOL         0.0387
-     30 H7          3.4704    4.4053   -4.3890 H         1 MOL         0.0387
-     31 H8          1.8660    5.0902   -4.6982 H         1 MOL         0.0387
-     32 H9          5.6294   -6.0061   -2.7449 H         1 MOL         0.1210
-     33 H10         4.5590   -5.0291   -1.6985 H         1 MOL         0.1210
-     34 H11         4.1861   -5.2192   -3.4469 H         1 MOL         0.1210
-     35 H12        -0.2729   -0.5184   -3.2101 H         1 MOL         0.0566
-     36 H13         0.6402   -1.4059   -1.9913 H         1 MOL         0.0566
-     37 H14         1.7698    2.6228   -4.8345 H         1 MOL         0.0566
-     38 H15         0.7870    3.2221   -3.5075 H         1 MOL         0.0566
-     39 H16         0.2077    1.6219   -2.0151 H         1 MOL         0.0568
-     40 H17         1.1812    0.7826   -0.8312 H         1 MOL         0.0568
-     41 H18         3.6551    2.1789   -3.2243 H         1 MOL         0.0568
-     42 H19         2.6255    2.6969   -1.8847 H         1 MOL         0.0568
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    6 ar
-     3    2    4 ar
-     4    2    6 ar
-     5    3    5 ar
-     6    3   15 1
-     7    4    5 ar
-     8    4   16 1
-     9    5   14 1
-    10    6   23 1
-    11    7   10 1
-    12    8   11 1
-    13    9   23 1
-    14   10   12 1
-    15   11   13 1
-    16   12   14 1
-    17   13   14 1
-    18   15   17 1
-    19   15   18 2
-    20   16   19 1
-    21   16   20 2
-    22   21   23 2
-    23   22   23 2
-    24    1   24 1
-    25    2   25 1
-    26    7   26 1
-    27    7   27 1
-    28    7   28 1
-    29    8   29 1
-    30    8   30 1
-    31    8   31 1
-    32    9   32 1
-    33    9   33 1
-    34    9   34 1
-    35   10   35 1
-    36   10   36 1
-    37   11   37 1
-    38   11   38 1
-    39   12   39 1
-    40   12   40 1
-    41   13   41 1
-    42   13   42 1
diff --git a/mol2files_sybyl/mobley_2727678.mol2 b/mol2files_sybyl/mobley_2727678.mol2
deleted file mode 100644
index 0609f951..00000000
--- a/mol2files_sybyl/mobley_2727678.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-5-iodouracil
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.5240    0.5120    1.2700 C.2       1 MOL         0.0939
-      2 C2         -2.6200    0.1500    1.9480 C.2       1 MOL        -0.1961
-      3 C3         -3.0940   -1.2620    1.8360 C.2       1 MOL         0.7300
-      4 C4         -1.1750   -1.6840    0.3080 C.2       1 MOL         0.8034
-      5 N1         -0.8210   -0.3560    0.4810 N.am      1 MOL        -0.4668
-      6 N2         -2.3170   -2.0710    1.0120 N.am      1 MOL        -0.5825
-      7 O1         -4.0890   -1.6730    2.4260 O.2       1 MOL        -0.5860
-      8 O2         -0.5380   -2.4600   -0.4050 O.2       1 MOL        -0.6261
-      9 I1         -3.6560    1.4670    3.1240 I         1 MOL        -0.0602
-     10 H1         -1.1190    1.5180    1.3010 H         1 MOL         0.1733
-     11 H2         -0.0000    0.0000   -0.0000 H         1 MOL         0.3587
-     12 H3         -2.6100   -3.0390    0.9120 H         1 MOL         0.3584
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    5 1
-     3    2    3 1
-     4    2    9 1
-     5    3    6 am
-     6    3    7 2
-     7    4    5 am
-     8    4    6 am
-     9    4    8 2
-    10    1   10 1
-    11    5   11 1
-    12    6   12 1
diff --git a/mol2files_sybyl/mobley_2751110.mol2 b/mol2files_sybyl/mobley_2751110.mol2
deleted file mode 100644
index 0efa9deb..00000000
--- a/mol2files_sybyl/mobley_2751110.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-4_nitrophenol
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0319
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0319
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1962
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1962
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.2123
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1675
-      7 N1          1.9042   -1.0694   -1.5246 N.pl3     1 MOL         0.3167
-      8 O1          0.9484   -0.5590   -2.1573 O.3       1 MOL        -0.2082
-      9 O2          2.8753   -1.6096   -2.1074 O.2       1 MOL        -0.2082
-     10 O3          1.8323   -0.9359    4.0442 O.3       1 MOL        -0.4846
-     11 H1         -0.0075    0.0034    0.0116 H         1 MOL         0.1697
-     12 H2          3.7762   -2.0651    0.1102 H         1 MOL         0.1697
-     13 H3         -0.0355    0.0604    2.4747 H         1 MOL         0.1580
-     14 H4          3.7401   -2.0043    2.5731 H         1 MOL         0.1580
-     15 H5          1.1760   -0.2766    4.3348 H         1 MOL         0.4303
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   10 1
-     9    7    8 1
-    10    7    9 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15   10   15 1
diff --git a/mol2files_sybyl/mobley_2763835.mol2 b/mol2files_sybyl/mobley_2763835.mol2
deleted file mode 100644
index 3b68fe74..00000000
--- a/mol2files_sybyl/mobley_2763835.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-ethyl_phenyl_ether
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1665
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.0974
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0974
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1822
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1822
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1290
-      7 C7          1.8189    0.4351    5.9955 C.3       1 MOL        -0.1155
-      8 C8          1.1678    0.1523    4.6584 C.3       1 MOL         0.1305
-      9 O1          1.8342   -0.9476    4.0403 O.3       1 MOL        -0.3339
-     10 H1          1.8990   -1.0598   -1.1948 H         1 MOL         0.1320
-     11 H2         -0.0004   -0.0007   -0.0000 H         1 MOL         0.1314
-     12 H3          3.7656   -2.0682    0.0905 H         1 MOL         0.1314
-     13 H4         -0.0336    0.0549    2.4746 H         1 MOL         0.1419
-     14 H5          3.7386   -2.0165    2.5657 H         1 MOL         0.1419
-     15 H6          1.3311    1.2756    6.4971 H         1 MOL         0.0468
-     16 H7          1.7641   -0.4445    6.6453 H         1 MOL         0.0468
-     17 H8          2.8807    0.6692    5.8658 H         1 MOL         0.0468
-     18 H9          1.2442    1.0245    4.0023 H         1 MOL         0.0481
-     19 H10         0.1127   -0.1045    4.7917 H         1 MOL         0.0481
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    9 1
-     8    7    8 1
-     9    8    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
diff --git a/mol2files_sybyl/mobley_2771569.mol2 b/mol2files_sybyl/mobley_2771569.mol2
deleted file mode 100644
index b5f2dcd9..00000000
--- a/mol2files_sybyl/mobley_2771569.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-N_methylpiperazine
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.3124   -0.9378    0.4727 C.3       1 MOL         0.1415
-      2 C2          0.0898   -3.3035    0.5317 C.3       1 MOL         0.1415
-      3 C3         -0.0739   -0.8523    1.9823 C.3       1 MOL         0.1485
-      4 C4          0.3304   -3.2322    2.0417 C.3       1 MOL         0.1485
-      5 C5         -0.1859   -2.0442    4.0765 C.3       1 MOL         0.1486
-      6 N1          0.4337   -2.0438   -0.1317 N.3       1 MOL        -0.8067
-      7 N2         -0.4223   -2.1203    2.6363 N.3       1 MOL        -0.7105
-      8 H1         -1.3838   -1.0510    0.2634 H         1 MOL         0.0380
-      9 H2          0.0072   -0.0002    0.0050 H         1 MOL         0.0380
-     10 H3          0.7050   -4.1046    0.1072 H         1 MOL         0.0380
-     11 H4         -0.9570   -3.5609    0.3257 H         1 MOL         0.0380
-     12 H5          0.9747   -0.5903    2.1781 H         1 MOL         0.0452
-     13 H6         -0.6945   -0.0453    2.3898 H         1 MOL         0.0452
-     14 H7          0.0069   -4.1781    2.4925 H         1 MOL         0.0452
-     15 H8          1.4052   -3.1245    2.2419 H         1 MOL         0.0452
-     16 H9         -1.0909   -1.7207    4.5985 H         1 MOL         0.0322
-     17 H10         0.6159   -1.3321    4.2905 H         1 MOL         0.0322
-     18 H11         0.1109   -3.0233    4.4628 H         1 MOL         0.0322
-     19 H12         0.2057   -2.1072   -1.1232 H         1 MOL         0.3596
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    6 1
-     3    2    4 1
-     4    2    6 1
-     5    3    7 1
-     6    4    7 1
-     7    5    7 1
-     8    1    8 1
-     9    1    9 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    3   13 1
-    14    4   14 1
-    15    4   15 1
-    16    5   16 1
-    17    5   17 1
-    18    5   18 1
-    19    6   19 1
diff --git a/mol2files_sybyl/mobley_2782339.mol2 b/mol2files_sybyl/mobley_2782339.mol2
deleted file mode 100644
index 6fd0cd9d..00000000
--- a/mol2files_sybyl/mobley_2782339.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-phthalimide
-   16    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4090   -0.9490   -1.8990 C.ar      1 MOL        -0.1173
-      2 C2         -0.1120   -0.9480   -0.5200 C.ar      1 MOL        -0.1180
-      3 C3         -0.5590   -2.1490   -2.6010 C.ar      1 MOL        -0.0620
-      4 C4          0.0410   -2.1460    0.1840 C.ar      1 MOL        -0.0611
-      5 C5         -0.4040   -3.3180   -1.8860 C.ar      1 MOL        -0.1406
-      6 C6         -0.1120   -3.3170   -0.5290 C.ar      1 MOL        -0.1402
-      7 C7         -0.4960   -4.7100   -2.3260 C.2       1 MOL         0.7227
-      8 C8         -0.0150   -4.7070   -0.0860 C.2       1 MOL         0.7232
-      9 N1         -0.2550   -5.4680   -1.2060 N.am      1 MOL        -0.6235
-     10 O1         -0.7390   -5.0650   -3.4640 O.2       1 MOL        -0.5701
-     11 O2          0.2310   -5.0600    1.0520 O.2       1 MOL        -0.5700
-     12 H1         -0.5220   -0.0030   -2.4210 H         1 MOL         0.1440
-     13 H2          0.0000   -0.0000   -0.0000 H         1 MOL         0.1437
-     14 H3         -0.7870   -2.1500   -3.6600 H         1 MOL         0.1605
-     15 H4          0.2690   -2.1440    1.2440 H         1 MOL         0.1603
-     16 H5         -0.2530   -6.4820   -1.2050 H         1 MOL         0.3484
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7    9 am
-    10    7   10 2
-    11    8    9 am
-    12    8   11 2
-    13    1   12 1
-    14    2   13 1
-    15    3   14 1
-    16    4   15 1
-    17    9   16 1
diff --git a/mol2files_sybyl/mobley_2784376.mol2 b/mol2files_sybyl/mobley_2784376.mol2
deleted file mode 100644
index a661b270..00000000
--- a/mol2files_sybyl/mobley_2784376.mol2
+++ /dev/null
@@ -1,26 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclopropane
-    9     9     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.5948   -0.7129    0.5570 C.3       1 MOL        -0.1346
-      2 C2          1.5175   -1.6099   -0.2149 C.3       1 MOL        -0.1346
-      3 C3          2.0779   -0.4929    0.6159 C.3       1 MOL        -0.1346
-      4 H1          0.0000   -0.0001   -0.0001 H         1 MOL         0.0673
-      5 H2          0.1095   -1.1218    1.4342 H         1 MOL         0.0673
-      6 H3          1.6535   -2.6229    0.1425 H         1 MOL         0.0673
-      7 H4          1.5441   -1.5011   -1.2918 H         1 MOL         0.0673
-      8 H5          2.4820    0.3679    0.0983 H         1 MOL         0.0673
-      9 H6          2.5914   -0.7537    1.5327 H         1 MOL         0.0673
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    3 1
-     4    1    4 1
-     5    1    5 1
-     6    2    6 1
-     7    2    7 1
-     8    3    8 1
-     9    3    9 1
diff --git a/mol2files_sybyl/mobley_2789243.mol2 b/mol2files_sybyl/mobley_2789243.mol2
deleted file mode 100644
index b1536806..00000000
--- a/mol2files_sybyl/mobley_2789243.mol2
+++ /dev/null
@@ -1,30 +0,0 @@
-@<TRIPOS>MOLECULE
-3_chloropyridine
-   11    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2061   -0.4420    0.9680 C.ar      1 MOL        -0.2374
-      2 C2          1.3347   -0.0801    1.6952 C.ar      1 MOL        -0.0885
-      3 C3         -0.6461   -1.3849    1.5199 C.ar      1 MOL         0.3937
-      4 C4          0.6597   -1.5966    3.3985 C.ar      1 MOL         0.4038
-      5 C5          1.5731   -0.6637    2.9345 C.ar      1 MOL        -0.1065
-      6 N1         -0.4477   -1.9735    2.7207 N.ar      1 MOL        -0.6546
-      7 Cl1         2.9544   -0.2428    3.8588 Cl        1 MOL        -0.0746
-      8 H1         -0.0003   -0.0004   -0.0002 H         1 MOL         0.1485
-      9 H2          2.0191    0.6575    1.2844 H         1 MOL         0.1525
-     10 H3         -1.5407   -1.7009    0.9934 H         1 MOL         0.0269
-     11 H4          0.7890   -2.0881    4.3582 H         1 MOL         0.0364
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
diff --git a/mol2files_sybyl/mobley_2792521.mol2 b/mol2files_sybyl/mobley_2792521.mol2
deleted file mode 100644
index 299e4b2e..00000000
--- a/mol2files_sybyl/mobley_2792521.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-E_hex_2_enal
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8259    0.1301   -1.0402 C.2       1 MOL        -0.2832
-      2 C2          0.9945    0.4384   -0.0376 C.2       1 MOL        -0.0879
-      3 C3          1.4149   -0.8857   -2.0280 C.2       1 MOL         0.5602
-      4 C4          1.6138    1.8764    3.4820 C.3       1 MOL        -0.0923
-      5 C5          1.3140    1.4614    1.0144 C.3       1 MOL        -0.0608
-      6 C6          1.2639    0.8505    2.4153 C.3       1 MOL        -0.0754
-      7 O1          2.1355   -1.2064   -2.9655 O.2       1 MOL        -0.5255
-      8 H1          2.7959    0.5974   -1.1592 H         1 MOL         0.1479
-      9 H2          0.0270   -0.0518    0.0422 H         1 MOL         0.1239
-     10 H3          0.4220   -1.3414   -1.8771 H         1 MOL        -0.0091
-     11 H4          2.6240    2.2703    3.3313 H         1 MOL         0.0351
-     12 H5          0.9111    2.7154    3.4649 H         1 MOL         0.0351
-     13 H6          1.5725    1.4191    4.4756 H         1 MOL         0.0351
-     14 H7          2.3030    1.9030    0.8398 H         1 MOL         0.0552
-     15 H8          0.5847    2.2766    0.9380 H         1 MOL         0.0552
-     16 H9          0.2622    0.4518    2.6172 H         1 MOL         0.0433
-     17 H10         1.9643    0.0092    2.4836 H         1 MOL         0.0433
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    5 1
-     4    3    7 2
-     5    4    6 1
-     6    5    6 1
-     7    1    8 1
-     8    2    9 1
-     9    3   10 1
-    10    4   11 1
-    11    4   12 1
-    12    4   13 1
-    13    5   14 1
-    14    5   15 1
-    15    6   16 1
-    16    6   17 1
diff --git a/mol2files_sybyl/mobley_2802855.mol2 b/mol2files_sybyl/mobley_2802855.mol2
deleted file mode 100644
index 514bd513..00000000
--- a/mol2files_sybyl/mobley_2802855.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-1_bromobutane
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0591    0.4633    0.9896 C.3       1 MOL        -0.0919
-      2 C2          0.7280   -0.3543    2.0015 C.3       1 MOL        -0.0803
-      3 C3          0.6658    0.2687    3.3956 C.3       1 MOL        -0.0774
-      4 C4          1.4216   -0.5779    4.4055 C.3       1 MOL        -0.0047
-      5 Br1         1.3673    0.2763    6.1538 Br        1 MOL        -0.1825
-      6 H1          0.3384    1.4802    0.9128 H         1 MOL         0.0346
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0346
-      8 H3         -1.1147    0.5273    1.2724 H         1 MOL         0.0346
-      9 H4          1.7711   -0.4262    1.6720 H         1 MOL         0.0430
-     10 H5          0.3258   -1.3737    2.0309 H         1 MOL         0.0430
-     11 H6          1.0883    1.2810    3.3641 H         1 MOL         0.0527
-     12 H7         -0.3820    0.3741    3.7038 H         1 MOL         0.0527
-     13 H8          2.4776   -0.6839    4.1425 H         1 MOL         0.0708
-     14 H9          0.9739   -1.5681    4.5274 H         1 MOL         0.0708
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    4   13 1
-    13    4   14 1
diff --git a/mol2files_sybyl/mobley_282648.mol2 b/mol2files_sybyl/mobley_282648.mol2
deleted file mode 100644
index 599a9dc1..00000000
--- a/mol2files_sybyl/mobley_282648.mol2
+++ /dev/null
@@ -1,45 +0,0 @@
-@<TRIPOS>MOLECULE
-naphthalene
-   18    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5587   -2.0541    0.3109 C.ar      1 MOL        -0.1277
-      2 C2          0.3405   -1.0310    0.0253 C.ar      1 MOL        -0.1277
-      3 C3          3.0180   -5.3222   -0.1347 C.ar      1 MOL        -0.1277
-      4 C4          3.9172   -4.2992   -0.4204 C.ar      1 MOL        -0.1277
-      5 C5         -0.1222   -3.3788    0.3437 C.ar      1 MOL        -0.1175
-      6 C6          1.6797   -1.3287   -0.2286 C.ar      1 MOL        -0.1175
-      7 C7          1.6789   -5.0245    0.1193 C.ar      1 MOL        -0.1175
-      8 C8          3.4807   -2.9745   -0.4531 C.ar      1 MOL        -0.1175
-      9 C9          1.2221   -3.6968    0.0906 C.ar      1 MOL        -0.0369
-     10 C10         2.1365   -2.6565   -0.1999 C.ar      1 MOL        -0.0369
-     11 H1         -1.6010   -1.8219    0.5090 H         1 MOL         0.1317
-     12 H2         -0.0010   -0.0003   -0.0005 H         1 MOL         0.1317
-     13 H3          3.3579   -6.3536   -0.1086 H         1 MOL         0.1317
-     14 H4          4.9596   -4.5322   -0.6170 H         1 MOL         0.1317
-     15 H5         -0.8427   -4.1623    0.5694 H         1 MOL         0.1320
-     16 H6          2.3651   -0.5130   -0.4498 H         1 MOL         0.1320
-     17 H7          0.9939   -5.8401    0.3418 H         1 MOL         0.1320
-     18 H8          4.2012   -2.1908   -0.6778 H         1 MOL         0.1320
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    5 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7    9 ar
-    10    8   10 ar
-    11    9   10 ar
-    12    1   11 1
-    13    2   12 1
-    14    3   13 1
-    15    4   14 1
-    16    5   15 1
-    17    6   16 1
-    18    7   17 1
-    19    8   18 1
diff --git a/mol2files_sybyl/mobley_2837389.mol2 b/mol2files_sybyl/mobley_2837389.mol2
deleted file mode 100644
index 3fbe615d..00000000
--- a/mol2files_sybyl/mobley_2837389.mol2
+++ /dev/null
@@ -1,28 +0,0 @@
-@<TRIPOS>MOLECULE
-pyrrole
-   10    10     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.4336    0.4029    1.6736 C.2       1 MOL        -0.1964
-      2 C2          0.2535   -0.0702    1.0484 C.2       1 MOL        -0.1964
-      3 C3          1.3373    0.1029    3.0144 C.2       1 MOL        -0.1704
-      4 C4         -0.5282   -0.6446    2.0264 C.2       1 MOL        -0.1704
-      5 N1          0.1404   -0.5332    3.2174 N.pl3     1 MOL        -0.1797
-      6 H1          2.2636    0.9069    1.1987 H         1 MOL         0.1500
-      7 H2          0.0005    0.0000   -0.0002 H         1 MOL         0.1500
-      8 H3          2.0114    0.2850    3.8396 H         1 MOL         0.1619
-      9 H4         -1.4975   -1.1207    1.9811 H         1 MOL         0.1619
-     10 H5         -0.1972   -0.8690    4.1089 H         1 MOL         0.2896
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 2
-     3    2    4 2
-     4    3    5 1
-     5    4    5 1
-     6    1    6 1
-     7    2    7 1
-     8    3    8 1
-     9    4    9 1
-    10    5   10 1
diff --git a/mol2files_sybyl/mobley_2850833.mol2 b/mol2files_sybyl/mobley_2850833.mol2
deleted file mode 100644
index c5e41ae4..00000000
--- a/mol2files_sybyl/mobley_2850833.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_035
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.6000   -1.4240   -0.3850 C.ar      1 MOL        -0.1850
-      2 C2          3.4990   -1.9540    0.5400 C.ar      1 MOL        -0.0610
-      3 C3          1.4370   -0.7930    0.0550 C.ar      1 MOL        -0.0510
-      4 C4          3.2350   -1.8520    1.9060 C.ar      1 MOL        -0.1820
-      5 C5          1.1720   -0.6910    1.4210 C.ar      1 MOL        -0.2926
-      6 C6          2.0710   -1.2200    2.3460 C.ar      1 MOL         0.2101
-      7 C7         -0.0480   -0.0280    1.8590 C.2       1 MOL         0.5905
-      8 O1         -0.3530    0.1020    3.0460 O.2       1 MOL        -0.5641
-      9 O2          1.8320   -1.1290    3.6850 O.3       1 MOL        -0.4991
-     10 H1          2.8060   -1.5030   -1.4490 H         1 MOL         0.1390
-     11 H2          4.4040   -2.4460    0.1970 H         1 MOL         0.1390
-     12 H3          0.7440   -0.3830   -0.6760 H         1 MOL         0.1340
-     13 H4          3.9390   -2.2670    2.6220 H         1 MOL         0.1570
-     14 H5         -0.7210    0.3720    1.0710 H         1 MOL         0.0062
-     15 H6          0.9930   -0.6690    3.8440 H         1 MOL         0.4590
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    9 1
-     9    7    8 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    9   15 1
diff --git a/mol2files_sybyl/mobley_2859600.mol2 b/mol2files_sybyl/mobley_2859600.mol2
deleted file mode 100644
index 4986145a..00000000
--- a/mol2files_sybyl/mobley_2859600.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-styrene
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.1569    2.6195    5.2951 C.ar      1 MOL        -0.1273
-      2 C2          0.5866    2.5885    4.1155 C.ar      1 MOL        -0.1311
-      3 C3         -0.2467    1.4790    6.0933 C.ar      1 MOL        -0.1311
-      4 C4          1.2404    1.4170    3.7338 C.ar      1 MOL        -0.1190
-      5 C5          0.4072    0.3074    5.7118 C.ar      1 MOL        -0.1190
-      6 C6          1.1509    0.2764    4.5320 C.ar      1 MOL        -0.0576
-      7 C7          2.3431   -1.8813    4.9603 C.2       1 MOL        -0.2087
-      8 C8          1.8330   -0.9450    4.1340 C.2       1 MOL        -0.1139
-      9 H1         -0.6663    3.5316    5.5922 H         1 MOL         0.1310
-     10 H2          0.6565    3.4766    3.4943 H         1 MOL         0.1311
-     11 H3         -0.8256    1.5035    7.0118 H         1 MOL         0.1311
-     12 H4          1.8162    1.4085    2.8114 H         1 MOL         0.1318
-     13 H5          0.3283   -0.5733    6.3446 H         1 MOL         0.1318
-     14 H6          2.8409   -2.7712    4.5929 H         1 MOL         0.1138
-     15 H7          2.2566   -1.7713    6.0365 H         1 MOL         0.1138
-     16 H8          1.9612   -1.1164    3.0596 H         1 MOL         0.1232
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    8 2
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
diff --git a/mol2files_sybyl/mobley_2881590.mol2 b/mol2files_sybyl/mobley_2881590.mol2
deleted file mode 100644
index 580786bb..00000000
--- a/mol2files_sybyl/mobley_2881590.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08005_AM1BCC_v1_0
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9772   -0.3456   -0.2659 C.3       1 MOL        -0.0923
-      2 C2          1.1726    1.1785   -2.2501 C.3       1 MOL        -0.0923
-      3 C3          1.9918    1.9606   -0.0023 C.3       1 MOL         0.1359
-      4 C4          1.8134    0.7499   -0.9315 C.3       1 MOL        -0.0691
-      5 N1          2.9004    2.6006    2.0841 N.pl3     1 MOL         0.3771
-      6 O1          3.5074    2.2438    3.0920 O.3       1 MOL        -0.1853
-      7 O2          2.4599    3.7098    1.7782 O.2       1 MOL        -0.1853
-      8 O3          2.7017    1.5455    1.1623 O.3       1 MOL        -0.3508
-      9 H1         -0.0213    0.0213   -0.0047 H         1 MOL         0.0424
-     10 H2          1.4556   -0.7080    0.6498 H         1 MOL         0.0424
-     11 H3          0.8573   -1.2028   -0.9370 H         1 MOL         0.0424
-     12 H4          0.1759    1.6029   -2.0886 H         1 MOL         0.0424
-     13 H5          1.0717    0.3252   -2.9291 H         1 MOL         0.0424
-     14 H6          1.7855    1.9340   -2.7528 H         1 MOL         0.0424
-     15 H7          2.5669    2.7334   -0.5280 H         1 MOL         0.0675
-     16 H8          1.0073    2.3598    0.2738 H         1 MOL         0.0675
-     17 H9          2.8028    0.3246   -1.1434 H         1 MOL         0.0724
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    4 1
-     4    3    8 1
-     5    5    6 1
-     6    5    7 2
-     7    5    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
diff --git a/mol2files_sybyl/mobley_2913224.mol2 b/mol2files_sybyl/mobley_2913224.mol2
deleted file mode 100644
index 24a45a77..00000000
--- a/mol2files_sybyl/mobley_2913224.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-acetylsalicylic
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL        -0.1542
-      2 C2          0.8070   -0.4630    0.5610 C.ar      1 MOL        -0.0813
-      3 C3          2.9210   -1.6310    0.6080 C.ar      1 MOL        -0.0576
-      4 C4          0.7640   -0.4840    1.9550 C.ar      1 MOL        -0.1471
-      5 C5          2.8780   -1.6520    2.0020 C.ar      1 MOL        -0.1469
-      6 C6          1.8000   -1.0790    2.6760 C.ar      1 MOL         0.1799
-      7 C7          3.9700   -2.2780    2.7350 C.2       1 MOL         0.6661
-      8 C8          1.0950   -2.2150    4.5730 C.2       1 MOL         0.6650
-      9 C9          1.0800   -2.1330    6.0700 C.3       1 MOL        -0.1476
-     10 O1          4.3540   -1.9510    3.8610 O.2       1 MOL        -0.5644
-     11 O2          0.6090   -3.1360    3.9290 O.2       1 MOL        -0.5174
-     12 O3          4.5470   -3.2940    2.0380 O.3       1 MOL        -0.6053
-     13 O4          1.7390   -1.0890    4.0370 O.3       1 MOL        -0.3814
-     14 H1          1.9180   -1.0200   -1.1980 H         1 MOL         0.1424
-     15 H2         -0.0000   -0.0000   -0.0000 H         1 MOL         0.1417
-     16 H3          3.7560   -2.0740    0.0720 H         1 MOL         0.1583
-     17 H4         -0.0800   -0.0360    2.4730 H         1 MOL         0.1540
-     18 H5          1.9750   -2.6120    6.4770 H         1 MOL         0.0983
-     19 H6          0.2000   -2.6580    6.4530 H         1 MOL         0.0749
-     20 H7          1.0260   -1.0870    6.3830 H         1 MOL         0.0746
-     21 H8          5.2840   -3.7230    2.5240 H         1 MOL         0.4482
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6   13 1
-     9    7   10 2
-    10    7   12 1
-    11    8    9 1
-    12    8   11 2
-    13    8   13 1
-    14    1   14 1
-    15    2   15 1
-    16    3   16 1
-    17    4   17 1
-    18    9   18 1
-    19    9   19 1
-    20    9   20 1
-    21   12   21 1
diff --git a/mol2files_sybyl/mobley_2923700.mol2 b/mol2files_sybyl/mobley_2923700.mol2
deleted file mode 100644
index 2b7b7616..00000000
--- a/mol2files_sybyl/mobley_2923700.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-4_ethylphenol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0920
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0920
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1829
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1829
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.1028
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1202
-      7 C7          1.2381   -2.3203   -2.1573 C.3       1 MOL        -0.0869
-      8 C8          1.9072   -1.0684   -1.5957 C.3       1 MOL        -0.0407
-      9 O1          1.8304   -0.9375    4.0442 O.3       1 MOL        -0.5000
-     10 H1         -0.0043    0.0035    0.0079 H         1 MOL         0.1333
-     11 H2          3.7744   -2.0629    0.1065 H         1 MOL         0.1333
-     12 H3         -0.0353    0.0603    2.4754 H         1 MOL         0.1409
-     13 H4          3.7401   -2.0041    2.5732 H         1 MOL         0.1409
-     14 H5          1.7434   -3.2266   -1.8066 H         1 MOL         0.0348
-     15 H6          1.2671   -2.3178   -3.2514 H         1 MOL         0.0348
-     16 H7          0.1896   -2.3784   -1.8459 H         1 MOL         0.0348
-     17 H8          1.4063   -0.1774   -2.0076 H         1 MOL         0.0442
-     18 H9          2.9435   -1.0171   -1.9671 H         1 MOL         0.0442
-     19 H10         1.1745   -0.2775    4.3346 H         1 MOL         0.4186
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    8 1
-     8    6    9 1
-     9    7    8 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_2925352.mol2 b/mol2files_sybyl/mobley_2925352.mol2
deleted file mode 100644
index 4718f22d..00000000
--- a/mol2files_sybyl/mobley_2925352.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-p_cresol
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0949
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0949
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1813
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1813
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.1027
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1190
-      7 C7          1.9072   -1.0684   -1.5957 C.3       1 MOL        -0.0550
-      8 O1          1.8304   -0.9375    4.0442 O.3       1 MOL        -0.5000
-      9 H1         -0.0043    0.0035    0.0079 H         1 MOL         0.1331
-     10 H2          3.7744   -2.0629    0.1065 H         1 MOL         0.1331
-     11 H3         -0.0353    0.0603    2.4754 H         1 MOL         0.1409
-     12 H4          3.7401   -2.0041    2.5732 H         1 MOL         0.1409
-     13 H5          2.1026   -2.0873   -1.9519 H         1 MOL         0.0415
-     14 H6          0.9506   -0.7308   -2.0155 H         1 MOL         0.0415
-     15 H7          2.6828   -0.4042   -1.9991 H         1 MOL         0.0415
-     16 H8          1.1745   -0.2775    4.3346 H         1 MOL         0.4185
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
diff --git a/mol2files_sybyl/mobley_2929847.mol2 b/mol2files_sybyl/mobley_2929847.mol2
deleted file mode 100644
index b6f99097..00000000
--- a/mol2files_sybyl/mobley_2929847.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-3_methylbutanoic_acid
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.8819   -1.5796   -0.6666 C.2       1 MOL         0.6369
-      2 C2          0.0229   -1.0823   -0.1670 C.3       1 MOL        -0.0935
-      3 C3          0.3915   -0.8159   -2.6287 C.3       1 MOL        -0.0935
-      4 C4         -1.9626   -0.9779   -1.7031 C.3       1 MOL        -0.1229
-      5 C5         -0.5051   -1.4418   -1.5572 C.3       1 MOL        -0.0593
-      6 O1         -3.5152   -0.9656    0.1789 O.2       1 MOL        -0.5499
-      7 O2         -2.9440   -2.9270   -0.8226 O.3       1 MOL        -0.6115
-      8 H1         -0.5799   -1.5590    0.6132 H         1 MOL         0.0397
-      9 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0397
-     10 H3          1.0564   -1.4227   -0.0432 H         1 MOL         0.0397
-     11 H4          0.3866    0.2775   -2.5619 H         1 MOL         0.0397
-     12 H5          1.4264   -1.1553   -2.5132 H         1 MOL         0.0397
-     13 H6          0.0639   -1.0943   -3.6351 H         1 MOL         0.0397
-     14 H7         -2.3356   -1.2381   -2.7009 H         1 MOL         0.0779
-     15 H8         -2.0239    0.1105   -1.5855 H         1 MOL         0.0779
-     16 H9         -0.4566   -2.5328   -1.6645 H         1 MOL         0.0573
-     17 H10        -3.5555   -3.3418   -0.1775 H         1 MOL         0.4425
-@<TRIPOS>BOND
-     1    1    4 1
-     2    1    6 2
-     3    1    7 1
-     4    2    5 1
-     5    3    5 1
-     6    4    5 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    5   16 1
-    16    7   17 1
diff --git a/mol2files_sybyl/mobley_2958326.mol2 b/mol2files_sybyl/mobley_2958326.mol2
deleted file mode 100644
index 7bc3f50f..00000000
--- a/mol2files_sybyl/mobley_2958326.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-di_n_propylamine
-   22    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.5498   -1.2782    0.9741 C.3       1 MOL        -0.0889
-      2 C2          3.4123    0.6160    6.1742 C.3       1 MOL        -0.0889
-      3 C3         -1.3233   -0.8631    2.4196 C.3       1 MOL        -0.0793
-      4 C4          1.9484    0.3578    5.8524 C.3       1 MOL        -0.0793
-      5 C5          0.1575   -0.6240    2.7038 C.3       1 MOL         0.1708
-      6 C6          1.7608   -0.0265    4.3870 C.3       1 MOL         0.1708
-      7 N1          0.3507   -0.2480    4.0992 N.3       1 MOL        -0.8323
-      8 H1         -1.2015   -0.5029    0.2842 H         1 MOL         0.0333
-      9 H2         -1.0175   -2.2069    0.7445 H         1 MOL         0.0333
-     10 H3         -2.6159   -1.4431    0.7896 H         1 MOL         0.0333
-     11 H4          4.0185   -0.2759    5.9857 H         1 MOL         0.0333
-     12 H5          3.8089    1.4358    5.5666 H         1 MOL         0.0333
-     13 H6          3.5266    0.8880    7.2281 H         1 MOL         0.0333
-     14 H7         -1.7118   -1.6465    3.0815 H         1 MOL         0.0422
-     15 H8         -1.8988    0.0480    2.6236 H         1 MOL         0.0422
-     16 H9          1.3676    1.2592    6.0825 H         1 MOL         0.0422
-     17 H10         1.5758   -0.4425    6.5033 H         1 MOL         0.0422
-     18 H11         0.5443    0.1709    2.0566 H         1 MOL         0.0249
-     19 H12         0.7329   -1.5326    2.4962 H         1 MOL         0.0249
-     20 H13         2.3254   -0.9371    4.1584 H         1 MOL         0.0249
-     21 H14         2.1367    0.7709    3.7368 H         1 MOL         0.0249
-     22 H15        -0.1700    0.6072    4.2899 H         1 MOL         0.3586
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    4 1
-     3    3    5 1
-     4    4    6 1
-     5    5    7 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
-    20    6   21 1
-    21    7   22 1
diff --git a/mol2files_sybyl/mobley_296847.mol2 b/mol2files_sybyl/mobley_296847.mol2
deleted file mode 100644
index 965fba41..00000000
--- a/mol2files_sybyl/mobley_296847.mol2
+++ /dev/null
@@ -1,30 +0,0 @@
-@<TRIPOS>MOLECULE
-pyridine
-   11    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2858   -0.0601    1.7333 C.ar      1 MOL        -0.0932
-      2 C2          0.1842   -0.4388    0.9739 C.ar      1 MOL        -0.2466
-      3 C3          1.4967   -0.6399    2.9793 C.ar      1 MOL        -0.2466
-      4 C4         -0.6697   -1.3939    1.5014 C.ar      1 MOL         0.3930
-      5 C5          0.5838   -1.5858    3.4172 C.ar      1 MOL         0.3930
-      6 N1         -0.4976   -1.9792    2.7078 N.ar      1 MOL        -0.6652
-      7 H1          1.9788    0.6851    1.3547 H         1 MOL         0.1374
-      8 H2          0.0002   -0.0002   -0.0005 H         1 MOL         0.1427
-      9 H3          2.3487   -0.3604    3.5885 H         1 MOL         0.1427
-     10 H4         -1.5433   -1.7237    0.9484 H         1 MOL         0.0215
-     11 H5          0.7027   -2.0679    4.3821 H         1 MOL         0.0215
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    1    7 1
-     8    2    8 1
-     9    3    9 1
-    10    4   10 1
-    11    5   11 1
diff --git a/mol2files_sybyl/mobley_2972345.mol2 b/mol2files_sybyl/mobley_2972345.mol2
deleted file mode 100644
index ba6dcd05..00000000
--- a/mol2files_sybyl/mobley_2972345.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_019
-   26    28     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.3820   -0.3500    0.2050 C.ar      1 MOL        -0.1300
-      2 C2          1.7170   -1.5750   -0.3650 C.ar      1 MOL        -0.1300
-      3 C3          7.8280   -0.2370    3.7420 C.ar      1 MOL        -0.1300
-      4 C4          8.1630   -1.4610    3.1710 C.ar      1 MOL        -0.1300
-      5 C5          2.1890    0.1970    1.2020 C.ar      1 MOL        -0.1270
-      6 C6          2.8590   -2.2520    0.0600 C.ar      1 MOL        -0.1270
-      7 C7          6.5400    0.2740    3.5890 C.ar      1 MOL        -0.1270
-      8 C8          7.2090   -2.1750    2.4470 C.ar      1 MOL        -0.1270
-      9 C9          3.3470   -0.4700    1.6290 C.ar      1 MOL        -0.0693
-     10 C10         3.6850   -1.7050    1.0540 C.ar      1 MOL        -0.0693
-     11 C11         5.5760   -0.4300    2.8520 C.ar      1 MOL        -0.0693
-     12 C12         5.9130   -1.6660    2.2760 C.ar      1 MOL        -0.0693
-     13 C13         4.1810    0.1310    2.7320 C.3       1 MOL         0.0082
-     14 C14         4.8930   -2.4780    1.5180 C.3       1 MOL         0.0082
-     15 H1          0.4890    0.1760   -0.1210 H         1 MOL         0.1310
-     16 H2          1.0860   -2.0060   -1.1370 H         1 MOL         0.1310
-     17 H3          8.5680    0.3180    4.3120 H         1 MOL         0.1310
-     18 H4          9.1650   -1.8630    3.2940 H         1 MOL         0.1310
-     19 H5          1.9100    1.1490    1.6460 H         1 MOL         0.1300
-     20 H6          3.1020   -3.2130   -0.3870 H         1 MOL         0.1300
-     21 H7          6.2890    1.2270    4.0490 H         1 MOL         0.1300
-     22 H8          7.4810   -3.1360    2.0160 H         1 MOL         0.1300
-     23 H9          4.2600    1.2110    2.5550 H         1 MOL         0.0607
-     24 H10         3.6610   -0.0250    3.6860 H         1 MOL         0.0607
-     25 H11         4.5550   -3.2980    2.1630 H         1 MOL         0.0607
-     26 H12         5.3850   -2.9100    0.6370 H         1 MOL         0.0607
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    5 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7   11 ar
-    10    8   12 ar
-    11    9   10 ar
-    12    9   13 1
-    13   10   14 1
-    14   11   12 ar
-    15   11   13 1
-    16   12   14 1
-    17    1   15 1
-    18    2   16 1
-    19    3   17 1
-    20    4   18 1
-    21    5   19 1
-    22    6   20 1
-    23    7   21 1
-    24    8   22 1
-    25   13   23 1
-    26   13   24 1
-    27   14   25 1
-    28   14   26 1
diff --git a/mol2files_sybyl/mobley_2972906.mol2 b/mol2files_sybyl/mobley_2972906.mol2
deleted file mode 100644
index 2a1d40c8..00000000
--- a/mol2files_sybyl/mobley_2972906.mol2
+++ /dev/null
@@ -1,29 +0,0 @@
-@<TRIPOS>MOLECULE
-ZINC01597767
-    9     9     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -5.3600   -6.2800   -1.6460 C.2       1 MOL     -0.156800
-      2 C2         -4.4750   -5.6360   -2.5590 C.2       1 MOL     -0.156800
-      3 C3         -3.2660   -5.3250   -1.9760 C.2       1 MOL     -0.169400
-      4 S1         -3.2020   -5.8080   -0.3350 S.3       1 MOL      0.008600
-      5 C4         -4.7930   -6.4360   -0.4000 C.2       1 MOL     -0.169400
-      6 H1         -6.3600   -6.6120   -1.8910 H         1 MOL      0.152400
-      7 H2         -4.7130   -5.4130   -3.5910 H         1 MOL      0.152400
-      8 H3         -2.4180   -4.8370   -2.4350 H         1 MOL      0.169500
-      9 H4         -5.2370   -6.8880    0.4750 H         1 MOL      0.169500
-@<TRIPOS>BOND
-     1    1    2 ar  
-     2    1    5 ar  
-     3    1    6 1   
-     4    2    3 ar  
-     5    2    7 1   
-     6    3    4 ar  
-     7    3    8 1   
-     8    4    5 ar  
-     9    5    9 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 MOL         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_2996632.mol2 b/mol2files_sybyl/mobley_2996632.mol2
deleted file mode 100644
index bbf56435..00000000
--- a/mol2files_sybyl/mobley_2996632.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-trichloromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0000    0.0000    0.0000 C.3       1 MOL         0.2284
-      2 Cl1        -0.8884   -1.5303   -0.0874 Cl        1 MOL        -0.1160
-      3 Cl2         0.3145    0.4422    1.6865 Cl        1 MOL        -0.1160
-      4 Cl3         1.5171   -0.1079   -0.9089 Cl        1 MOL        -0.1160
-      5 H1         -0.6163    0.7817   -0.4514 H         1 MOL         0.1195
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_3040612.mol2 b/mol2files_sybyl/mobley_3040612.mol2
deleted file mode 100644
index 51b7c6f9..00000000
--- a/mol2files_sybyl/mobley_3040612.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_039
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.2580   -1.9340    0.4980 C.ar      1 MOL        -0.1300
-      2 C2          2.3340   -1.2760   -0.3140 C.ar      1 MOL        -0.1330
-      3 C3          3.1420   -1.8620    1.8860 C.ar      1 MOL        -0.1290
-      4 C4          1.2950   -0.5460    0.2620 C.ar      1 MOL        -0.1260
-      5 C5          2.1030   -1.1310    2.4630 C.ar      1 MOL        -0.0733
-      6 C6          1.1790   -0.4730    1.6510 C.ar      1 MOL        -0.0763
-      7 C7          1.9980   -1.0690    3.9510 C.3       1 MOL        -0.0528
-      8 C8         -1.0670   -0.5770    2.7590 C.3       1 MOL        -0.0891
-      9 C9          0.0590    0.3150    2.2450 C.3       1 MOL        -0.0391
-     10 H1          4.0670   -2.5020    0.0490 H         1 MOL         0.1300
-     11 H2          2.4250   -1.3320   -1.3950 H         1 MOL         0.1300
-     12 H3          3.8680   -2.3770    2.5100 H         1 MOL         0.1290
-     13 H4          0.5800   -0.0370   -0.3790 H         1 MOL         0.1300
-     14 H5          2.5650   -0.2130    4.3360 H         1 MOL         0.0437
-     15 H6          0.9540   -0.9690    4.2710 H         1 MOL         0.0437
-     16 H7          2.3880   -1.9840    4.4150 H         1 MOL         0.0437
-     17 H8         -1.4600   -1.2150    1.9600 H         1 MOL         0.0357
-     18 H9         -1.8940    0.0290    3.1450 H         1 MOL         0.0357
-     19 H10        -0.7160   -1.2270    3.5670 H         1 MOL         0.0357
-     20 H11         0.4290    0.9430    3.0710 H         1 MOL         0.0462
-     21 H12        -0.3480    1.0190    1.5020 H         1 MOL         0.0462
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    9 1
-     9    8    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_3047364.mol2 b/mol2files_sybyl/mobley_3047364.mol2
deleted file mode 100644
index 1618594b..00000000
--- a/mol2files_sybyl/mobley_3047364.mol2
+++ /dev/null
@@ -1,72 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08009_AM1BCC_v1_0
-   32    32     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8257   -2.1457   -1.9285 C.ar      1 MOL         0.9284
-      2 C2          2.0363   -1.9204   -0.0448 C.ar      1 MOL         0.9274
-      3 C3          2.6692   -3.3722   -1.6214 C.ar      1 MOL         0.7971
-      4 C4         -1.3901   -1.2619   -4.7621 C.3       1 MOL        -0.1092
-      5 C5          1.8383   -3.0794    2.8138 C.3       1 MOL        -0.1113
-      6 C6          3.1863   -1.0397    3.3626 C.3       1 MOL        -0.1113
-      7 C7          5.1081   -4.5077   -1.0158 C.3       1 MOL        -0.0642
-      8 C8         -0.1287   -1.7915   -4.0982 C.3       1 MOL         0.2155
-      9 C9          2.8029   -2.0298    2.2619 C.3       1 MOL         0.2133
-     10 N1          0.9847   -1.5437   -0.7580 N.ar      1 MOL        -0.8461
-     11 N2          1.6450   -3.0665   -2.4074 N.ar      1 MOL        -0.8046
-     12 N3          2.9104   -2.8340   -0.4329 N.ar      1 MOL        -0.8360
-     13 N4         -0.2911   -1.7496   -2.6558 N.pl3     1 MOL        -0.8455
-     14 N5          2.1879   -1.2796    1.1746 N.pl3     1 MOL        -0.8257
-     15 S1          3.7833   -4.6142   -2.2433 S.3       1 MOL        -0.1944
-     16 H1         -2.2627   -1.8611   -4.4809 H         1 MOL         0.0442
-     17 H2         -1.5856   -0.2259   -4.4652 H         1 MOL         0.0442
-     18 H3         -1.2895   -1.2924   -5.8514 H         1 MOL         0.0442
-     19 H4          0.9027   -2.6214    3.1542 H         1 MOL         0.0429
-     20 H5          1.5828   -3.8246    2.0532 H         1 MOL         0.0429
-     21 H6          2.2852   -3.6098    3.6613 H         1 MOL         0.0429
-     22 H7          2.3079   -0.5105    3.7490 H         1 MOL         0.0429
-     23 H8          3.8838   -0.2862    2.9803 H         1 MOL         0.0429
-     24 H9          3.6699   -1.5541    4.1995 H         1 MOL         0.0429
-     25 H10         5.9019   -5.2083   -1.2894 H         1 MOL         0.0740
-     26 H11         4.7419   -4.7795   -0.0217 H         1 MOL         0.0740
-     27 H12         5.5350   -3.5011   -0.9895 H         1 MOL         0.0740
-     28 H13         0.7249   -1.1770   -4.4095 H         1 MOL         0.0518
-     29 H14         0.0407   -2.8189   -4.4417 H         1 MOL         0.0518
-     30 H15         3.7260   -2.5202    1.9284 H         1 MOL         0.0815
-     31 H16        -0.5791   -0.8554   -2.2729 H         1 MOL         0.4423
-     32 H17         1.3037   -0.8318    1.3914 H         1 MOL         0.4274
-@<TRIPOS>BOND
-     1    1   10 ar
-     2    1   11 ar
-     3    1   13 1
-     4    2   10 ar
-     5    2   12 ar
-     6    2   14 1
-     7    3   11 ar
-     8    3   12 ar
-     9    3   15 1
-    10    4    8 1
-    11    5    9 1
-    12    6    9 1
-    13    7   15 1
-    14    8   13 1
-    15    9   14 1
-    16    4   16 1
-    17    4   17 1
-    18    4   18 1
-    19    5   19 1
-    20    5   20 1
-    21    5   21 1
-    22    6   22 1
-    23    6   23 1
-    24    6   24 1
-    25    7   25 1
-    26    7   26 1
-    27    7   27 1
-    28    8   28 1
-    29    8   29 1
-    30    9   30 1
-    31   13   31 1
-    32   14   32 1
diff --git a/mol2files_sybyl/mobley_3053621.mol2 b/mol2files_sybyl/mobley_3053621.mol2
deleted file mode 100644
index e4668d4b..00000000
--- a/mol2files_sybyl/mobley_3053621.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-AAB
-   12    12     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         25.8790    5.1590    4.4080 C.ar      1 MOL     -0.130100
-      2 C2         26.7720    5.6590    3.4520 C.ar      1 MOL     -0.130100
-      3 C3         25.8730    5.6880    5.7040 C.ar      1 MOL     -0.130100
-      4 C4         27.6580    6.6900    3.7930 C.ar      1 MOL     -0.130100
-      5 C5         26.7580    6.7190    6.0450 C.ar      1 MOL     -0.130100
-      6 C6         27.6510    7.2190    5.0890 C.ar      1 MOL     -0.130100
-      7 H7         25.2080    4.3790    4.1500 H         1 MOL      0.130100
-      8 H8         26.7780    5.2580    2.4690 H         1 MOL      0.130100
-      9 H9         25.1960    5.3100    6.4280 H         1 MOL      0.130100
-     10 H10        28.3350    7.0680    3.0690 H         1 MOL      0.130100
-     11 H11        26.7520    7.1200    7.0280 H         1 MOL      0.130100
-     12 H12        28.3220    7.9990    5.3470 H         1 MOL      0.130100
-@<TRIPOS>BOND
-     1    1    2 ar  
-     2    1    3 ar  
-     3    1    7 1   
-     4    2    4 ar  
-     5    2    8 1   
-     6    3    5 ar  
-     7    3    9 1   
-     8    4    6 ar  
-     9    4   10 1   
-    10    5    6 ar  
-    11    5   11 1   
-    12    6   12 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 AAB         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_3060426.mol2 b/mol2files_sybyl/mobley_3060426.mol2
deleted file mode 100644
index 5e302e7d..00000000
--- a/mol2files_sybyl/mobley_3060426.mol2
+++ /dev/null
@@ -1,65 +0,0 @@
-@<TRIPOS>MOLECULE
-225_trimethylhexane
-   29    28     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.4692    0.4894   -2.1352 C.3       1 MOL        -0.0867
-      2 C2         -0.7788    0.2465   -0.3072 C.3       1 MOL        -0.0867
-      3 C3          2.0242    3.4770   -2.4216 C.3       1 MOL        -0.0831
-      4 C4          0.4806    3.5968   -4.3836 C.3       1 MOL        -0.0831
-      5 C5          0.1738    5.1534   -2.4419 C.3       1 MOL        -0.0831
-      6 C6         -0.0453    1.2039   -2.5132 C.3       1 MOL        -0.0713
-      7 C7         -0.3321    2.6686   -2.1508 C.3       1 MOL        -0.0665
-      8 C8         -0.9989    0.2079   -1.8218 C.3       1 MOL        -0.0668
-      9 C9          0.5651    3.7244   -2.8538 C.3       1 MOL        -0.0548
-     10 H1         -2.6879    0.3339   -3.1958 H         1 MOL         0.0319
-     11 H2         -2.7404    1.5186   -1.8771 H         1 MOL         0.0319
-     12 H3         -3.1226   -0.1838   -1.5696 H         1 MOL         0.0319
-     13 H4         -1.0036    1.2373    0.1022 H         1 MOL         0.0319
-     14 H5         -1.4203   -0.4830    0.1985 H         1 MOL         0.0319
-     15 H6          0.2597    0.0040   -0.0582 H         1 MOL         0.0319
-     16 H7          2.1361    3.5695   -1.3354 H         1 MOL         0.0325
-     17 H8          2.3573    2.4730   -2.7080 H         1 MOL         0.0325
-     18 H9          2.7052    4.1978   -2.8883 H         1 MOL         0.0325
-     19 H10         0.7105    2.5759   -4.7080 H         1 MOL         0.0325
-     20 H11        -0.5160    3.8533   -4.7574 H         1 MOL         0.0325
-     21 H12         1.1927    4.2699   -4.8749 H         1 MOL         0.0325
-     22 H13         0.1702    5.2633   -1.3517 H         1 MOL         0.0325
-     23 H14        -0.8193    5.4273   -2.8120 H         1 MOL         0.0325
-     24 H15         0.8806    5.8869   -2.8469 H         1 MOL         0.0325
-     25 H16         0.9890    0.9516   -2.2515 H         1 MOL         0.0387
-     26 H17        -0.1417    1.0715   -3.5964 H         1 MOL         0.0387
-     27 H18        -0.2215    2.7923   -1.0663 H         1 MOL         0.0387
-     28 H19        -1.3836    2.8868   -2.3803 H         1 MOL         0.0387
-     29 H20        -0.7614   -0.8057   -2.1690 H         1 MOL         0.0435
-@<TRIPOS>BOND
-     1    1    8 1
-     2    2    8 1
-     3    3    9 1
-     4    4    9 1
-     5    5    9 1
-     6    6    7 1
-     7    6    8 1
-     8    7    9 1
-     9    1   10 1
-    10    1   11 1
-    11    1   12 1
-    12    2   13 1
-    13    2   14 1
-    14    2   15 1
-    15    3   16 1
-    16    3   17 1
-    17    3   18 1
-    18    4   19 1
-    19    4   20 1
-    20    4   21 1
-    21    5   22 1
-    22    5   23 1
-    23    5   24 1
-    24    6   25 1
-    25    6   26 1
-    26    7   27 1
-    27    7   28 1
-    28    8   29 1
diff --git a/mol2files_sybyl/mobley_3083321.mol2 b/mol2files_sybyl/mobley_3083321.mol2
deleted file mode 100644
index 93a56f47..00000000
--- a/mol2files_sybyl/mobley_3083321.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-dmetm.xyz	      0.0000000
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0000    0.0000    0.0000 C.3       1 MOL         0.1283
-      2 C2          2.4437    1.4196   -2.3017 C.3       1 MOL         0.1284
-      3 C3          1.9919    1.2499    0.0000 C.3       1 MOL         0.3298
-      4 O1          1.4016    0.0000    0.0000 O.3       1 MOL        -0.4394
-      5 O2          1.7959    1.9483   -1.1767 O.3       1 MOL        -0.4395
-      6 H1         -0.3161   -1.0326    0.0492 H         1 MOL         0.0537
-      7 H2         -0.3873    0.5320    0.8667 H         1 MOL         0.0141
-      8 H3         -0.3975    0.4567   -0.8998 H         1 MOL         0.0265
-      9 H4          2.2420    2.0889   -3.1263 H         1 MOL         0.0537
-     10 H5          2.0757    0.4283   -2.5429 H         1 MOL         0.0265
-     11 H6          3.5187    1.3677   -2.1409 H         1 MOL         0.0141
-     12 H7          1.5778    1.8724    0.7865 H         1 MOL         0.0519
-     13 H8          3.0489    1.0784    0.1757 H         1 MOL         0.0519
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    5 1
-     3    3    4 1
-     4    3    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
diff --git a/mol2files_sybyl/mobley_3105103.mol2 b/mol2files_sybyl/mobley_3105103.mol2
deleted file mode 100644
index a053ed30..00000000
--- a/mol2files_sybyl/mobley_3105103.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08052_AM1BCC_v1_0
-   27    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.6612   -2.3966   -1.3850 C.2       1 MOL        -0.1911
-      2 C2         -1.4908   -1.2337   -0.7444 C.2       1 MOL         0.1086
-      3 C3         -2.9298   -2.6038   -2.1503 C.2       1 MOL         0.7280
-      4 C4         -3.5680   -0.3603   -1.6610 C.2       1 MOL         0.8142
-      5 C5         -0.3253   -0.8663    0.1284 C.3       1 MOL        -0.0800
-      6 C6         -4.4559   -2.5313   -4.6570 C.3       1 MOL        -0.1039
-      7 C7         -6.0399   -2.0609   -2.7584 C.3       1 MOL        -0.1039
-      8 C8         -5.0931   -0.2108   -4.1744 C.3       1 MOL        -0.1039
-      9 C9         -4.7754   -1.5651   -3.4835 C.3       1 MOL         0.1366
-     10 N1         -2.4684   -0.2810   -0.8492 N.am      1 MOL        -0.4742
-     11 N2         -3.6252   -1.4512   -2.5190 N.am      1 MOL        -0.4754
-     12 O1         -3.3022   -3.7501   -2.3959 O.2       1 MOL        -0.5940
-     13 O2         -4.4125    0.5252   -1.5560 O.2       1 MOL        -0.6404
-     14 Cl1        -0.5482   -3.7083   -1.3172 Cl        1 MOL        -0.0427
-     15 H1          0.1549    0.0433   -0.2486 H         1 MOL         0.0705
-     16 H2          0.4433   -1.6417    0.1787 H         1 MOL         0.0705
-     17 H3         -0.6657   -0.6744    1.1517 H         1 MOL         0.0705
-     18 H4         -3.4795   -2.3015   -5.0984 H         1 MOL         0.0509
-     19 H5         -4.4558   -3.5826   -4.3577 H         1 MOL         0.0509
-     20 H6         -5.2079   -2.4565   -5.4519 H         1 MOL         0.0509
-     21 H7         -6.3353   -1.3764   -1.9558 H         1 MOL         0.0509
-     22 H8         -5.8822   -3.0445   -2.3032 H         1 MOL         0.0509
-     23 H9         -6.8850   -2.1465   -3.4507 H         1 MOL         0.0509
-     24 H10        -5.5882    0.5019   -3.5095 H         1 MOL         0.0509
-     25 H11        -4.1794    0.2565   -4.5594 H         1 MOL         0.0509
-     26 H12        -5.7808   -0.3446   -5.0183 H         1 MOL         0.0509
-     27 H13        -2.4204    0.5666   -0.2934 H         1 MOL         0.3532
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    1   14 1
-     4    2    5 1
-     5    2   10 1
-     6    3   11 am
-     7    3   12 2
-     8    4   10 am
-     9    4   11 am
-    10    4   13 2
-    11    6    9 1
-    12    7    9 1
-    13    8    9 1
-    14    9   11 1
-    15    5   15 1
-    16    5   16 1
-    17    5   17 1
-    18    6   18 1
-    19    6   19 1
-    20    6   20 1
-    21    7   21 1
-    22    7   22 1
-    23    7   23 1
-    24    8   24 1
-    25    8   25 1
-    26    8   26 1
-    27   10   27 1
diff --git a/mol2files_sybyl/mobley_3144334.mol2 b/mol2files_sybyl/mobley_3144334.mol2
deleted file mode 100644
index 63f9ce00..00000000
--- a/mol2files_sybyl/mobley_3144334.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-25_dimethylphenol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8743   -1.0531   -0.1334 C.ar      1 MOL        -0.1638
-      2 C2          0.8060   -0.4743    0.5520 C.ar      1 MOL        -0.0890
-      3 C3          2.8764   -1.6932    1.9697 C.ar      1 MOL        -0.1574
-      4 C4          2.9095   -1.6626    0.5756 C.ar      1 MOL        -0.0367
-      5 C5          0.7731   -0.5047    1.9461 C.ar      1 MOL        -0.1548
-      6 C6          1.8083   -1.1142    2.6550 C.ar      1 MOL         0.1294
-      7 C7          4.0508   -2.2823   -0.1574 C.3       1 MOL        -0.0622
-      8 C8         -0.3780    0.1201    2.6629 C.3       1 MOL        -0.0597
-      9 O1          1.7917   -1.1528    4.0168 O.3       1 MOL        -0.5021
-     10 H1          1.8919   -1.0253   -1.2195 H         1 MOL         0.1327
-     11 H2          0.0045   -0.0011   -0.0097 H         1 MOL         0.1310
-     12 H3          3.6819   -2.1684    2.5243 H         1 MOL         0.1491
-     13 H4          4.8278   -2.6038    0.5470 H         1 MOL         0.0451
-     14 H5          3.7249   -3.1551   -0.7380 H         1 MOL         0.0451
-     15 H6          4.4976   -1.5761   -0.8696 H         1 MOL         0.0451
-     16 H7         -0.3037   -0.0699    3.7401 H         1 MOL         0.0426
-     17 H8         -0.4050    1.2048    2.5006 H         1 MOL         0.0426
-     18 H9         -1.3341   -0.2801    2.3028 H         1 MOL         0.0426
-     19 H10         1.1571   -0.4888    4.3416 H         1 MOL         0.4204
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    4 ar
-     5    3    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_3169935.mol2 b/mol2files_sybyl/mobley_3169935.mol2
deleted file mode 100644
index 60a9500d..00000000
--- a/mol2files_sybyl/mobley_3169935.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-2_chloroaniline
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0876
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1710
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1916
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0826
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.1644
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0539
-      7 N1          3.9967   -2.1544    2.7123 N.pl3     1 MOL        -0.8299
-      8 Cl1         1.7900   -0.9168    4.4052 Cl        1 MOL        -0.1058
-      9 H1          1.8975   -1.0613   -1.1947 H         1 MOL         0.1331
-     10 H2         -0.0001   -0.0003   -0.0001 H         1 MOL         0.1367
-     11 H3          3.7608   -2.0655    0.0787 H         1 MOL         0.1356
-     12 H4         -0.0383    0.0582    2.4651 H         1 MOL         0.1447
-     13 H5          4.5495   -2.8536    2.2620 H         1 MOL         0.4039
-     14 H6          4.1272   -1.9245    3.6753 H         1 MOL         0.4039
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
diff --git a/mol2files_sybyl/mobley_3183805.mol2 b/mol2files_sybyl/mobley_3183805.mol2
deleted file mode 100644
index 7f341595..00000000
--- a/mol2files_sybyl/mobley_3183805.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-124_trimethylbenzene
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8743   -1.0531   -0.1334 C.ar      1 MOL        -0.1318
-      2 C2          0.8060   -0.4743    0.5520 C.ar      1 MOL        -0.1234
-      3 C3          2.8764   -1.6932    1.9697 C.ar      1 MOL        -0.1272
-      4 C4          2.9095   -1.6626    0.5756 C.ar      1 MOL        -0.0693
-      5 C5          0.7731   -0.5047    1.9461 C.ar      1 MOL        -0.0732
-      6 C6          1.8083   -1.1142    2.6550 C.ar      1 MOL        -0.0652
-      7 C7          4.0520   -2.2807   -0.1570 C.3       1 MOL        -0.0590
-      8 C8         -0.3817    0.1205    2.6576 C.3       1 MOL        -0.0576
-      9 C9          1.7932   -1.1609    4.1477 C.3       1 MOL        -0.0586
-     10 H1          1.8919   -1.0244   -1.2196 H         1 MOL         0.1296
-     11 H2          0.0045   -0.0016   -0.0097 H         1 MOL         0.1292
-     12 H3          3.6843   -2.1680    2.5217 H         1 MOL         0.1296
-     13 H4          4.8290   -2.6014    0.5477 H         1 MOL         0.0420
-     14 H5          3.7274   -3.1538   -0.7378 H         1 MOL         0.0420
-     15 H6          4.4981   -1.5739   -0.8688 H         1 MOL         0.0420
-     16 H7         -0.3135   -0.0718    3.7346 H         1 MOL         0.0417
-     17 H8         -0.4059    1.2053    2.4969 H         1 MOL         0.0417
-     18 H9         -1.3358   -0.2780    2.2909 H         1 MOL         0.0417
-     19 H10         2.6837   -0.6660    4.5523 H         1 MOL         0.0420
-     20 H11         0.9029   -0.6628    4.5509 H         1 MOL         0.0420
-     21 H12         1.7725   -2.1957    4.5116 H         1 MOL         0.0420
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    4 ar
-     5    3    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
-    20    9   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_3187514.mol2 b/mol2files_sybyl/mobley_3187514.mol2
deleted file mode 100644
index 080aad60..00000000
--- a/mol2files_sybyl/mobley_3187514.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-o_toluidine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1705
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.0965
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0935
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1908
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1281
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1413
-      7 C7          4.0560   -2.1875    2.7567 C.3       1 MOL        -0.0537
-      8 N1          1.8167   -0.9364    4.0910 N.pl3     1 MOL        -0.8226
-      9 H1          1.8976   -1.0613   -1.1947 H         1 MOL         0.1304
-     10 H2          0.0000   -0.0003   -0.0003 H         1 MOL         0.1286
-     11 H3          3.7615   -2.0661    0.0807 H         1 MOL         0.1284
-     12 H4         -0.0361    0.0573    2.4694 H         1 MOL         0.1297
-     13 H5          4.5594   -1.4309    3.3691 H         1 MOL         0.0397
-     14 H6          3.7084   -2.9946    3.4129 H         1 MOL         0.0397
-     15 H7          4.7897   -2.6273    2.0701 H         1 MOL         0.0397
-     16 H8          2.4105   -1.5503    4.6095 H         1 MOL         0.3891
-     17 H9          1.1344   -0.3644    4.5445 H         1 MOL         0.3891
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
diff --git a/mol2files_sybyl/mobley_3201701.mol2 b/mol2files_sybyl/mobley_3201701.mol2
deleted file mode 100644
index cc82f4d4..00000000
--- a/mol2files_sybyl/mobley_3201701.mol2
+++ /dev/null
@@ -1,78 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08063_AM1BCC_v1_0
-   35    35     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          4.1056   -2.9695    1.6072 C.ar      1 MOL        -0.3513
-      2 C2          4.7150   -4.2059    1.5174 C.ar      1 MOL         0.4904
-      3 C3          3.0739   -2.9252    2.5245 C.ar      1 MOL         0.7046
-      4 C4          3.3768   -5.0886    3.2045 C.ar      1 MOL         0.8971
-      5 C5          1.3227   -1.5736    1.8727 C.2       1 MOL         0.7553
-      6 C6          4.4715   -1.8090    0.7421 C.3       1 MOL        -0.0338
-      7 C7          5.8218   -4.4778    0.5410 C.3       1 MOL        -0.1509
-      8 C8          3.4612   -7.4583    3.5322 C.3       1 MOL         0.1963
-      9 C9          1.7059   -6.0789    4.6018 C.3       1 MOL         0.1963
-     10 C10        -0.6947   -0.2609    1.4553 C.3       1 MOL         0.0780
-     11 C11         0.6983    0.2672    3.4292 C.3       1 MOL         0.0780
-     12 N1          4.3652   -5.2466    2.3071 N.ar      1 MOL        -0.7581
-     13 N2          2.7214   -3.9315    3.3435 N.ar      1 MOL        -0.7802
-     14 N3          3.0439   -6.1606    4.0381 N.pl3     1 MOL        -0.7393
-     15 N4          0.5468   -0.4564    2.1786 N.am      1 MOL        -0.4363
-     16 O1          1.0893   -2.3068    0.9154 O.2       1 MOL        -0.5315
-     17 O2          2.3859   -1.7295    2.7461 O.3       1 MOL        -0.4918
-     18 H1          3.9653   -1.8862   -0.2251 H         1 MOL         0.0450
-     19 H2          4.1955   -0.8557    1.2044 H         1 MOL         0.0450
-     20 H3          5.5522   -1.7635    0.5739 H         1 MOL         0.0450
-     21 H4          6.7057   -3.8838    0.7923 H         1 MOL         0.0580
-     22 H5          6.1097   -5.5343    0.5639 H         1 MOL         0.0580
-     23 H6          5.5010   -4.2428   -0.4786 H         1 MOL         0.0580
-     24 H7          3.1889   -8.2475    4.2424 H         1 MOL         0.0457
-     25 H8          4.5493   -7.5155    3.4125 H         1 MOL         0.0457
-     26 H9          2.9790   -7.6913    2.5755 H         1 MOL         0.0457
-     27 H10         1.5181   -6.9361    5.2584 H         1 MOL         0.0457
-     28 H11         0.9386   -6.0853    3.8188 H         1 MOL         0.0457
-     29 H12         1.5815   -5.1842    5.2227 H         1 MOL         0.0457
-     30 H13        -1.5101   -0.7104    2.0300 H         1 MOL         0.0491
-     31 H14        -0.6606   -0.7250    0.4660 H         1 MOL         0.0491
-     32 H15        -0.8767    0.8108    1.3338 H         1 MOL         0.0491
-     33 H16         0.4020    1.3098    3.2821 H         1 MOL         0.0491
-     34 H17         1.7312    0.2486    3.7851 H         1 MOL         0.0491
-     35 H18         0.0534   -0.1971    4.1811 H         1 MOL         0.0491
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    1    6 1
-     4    2    7 1
-     5    2   12 ar
-     6    3   13 ar
-     7    3   17 1
-     8    4   12 ar
-     9    4   13 ar
-    10    4   14 1
-    11    5   15 am
-    12    5   16 2
-    13    5   17 1
-    14    8   14 1
-    15    9   14 1
-    16   10   15 1
-    17   11   15 1
-    18    6   18 1
-    19    6   19 1
-    20    6   20 1
-    21    7   21 1
-    22    7   22 1
-    23    7   23 1
-    24    8   24 1
-    25    8   25 1
-    26    8   26 1
-    27    9   27 1
-    28    9   28 1
-    29    9   29 1
-    30   10   30 1
-    31   10   31 1
-    32   10   32 1
-    33   11   33 1
-    34   11   34 1
-    35   11   35 1
diff --git a/mol2files_sybyl/mobley_3210206.mol2 b/mol2files_sybyl/mobley_3210206.mol2
deleted file mode 100644
index 4c934dfa..00000000
--- a/mol2files_sybyl/mobley_3210206.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08002_AM1BCC_v1_0
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4105    0.8713    0.5831 C.3       1 MOL        -0.1253
-      2 C2         -0.8984    1.6182    2.9260 C.3       1 MOL         0.1293
-      3 C3         -0.1798    0.5713    2.0620 C.3       1 MOL         0.1470
-      4 N1         -1.1456    2.3142    5.1728 N.pl3     1 MOL         0.3820
-      5 N2          0.1115   -1.7992    2.1708 N.pl3     1 MOL         0.3833
-      6 O1         -0.8322    2.1279    6.3460 O.3       1 MOL        -0.1710
-      7 O2         -1.8903    3.1599    4.6754 O.2       1 MOL        -0.1710
-      8 O3         -0.3996   -2.8715    2.4855 O.3       1 MOL        -0.1746
-      9 O4          1.2246   -1.5621    1.7017 O.2       1 MOL        -0.1746
-     10 O5         -0.5271    1.3983    4.2882 O.3       1 MOL        -0.3576
-     11 O6         -0.7551   -0.6999    2.3853 O.3       1 MOL        -0.3590
-     12 H1         -1.4778    0.8306    0.3381 H         1 MOL         0.0652
-     13 H2         -0.0274    1.8610    0.3157 H         1 MOL         0.0652
-     14 H3          0.0841    0.1301   -0.0526 H         1 MOL         0.0652
-     15 H4         -0.5880    2.6236    2.6162 H         1 MOL         0.0926
-     16 H5         -1.9844    1.5022    2.8180 H         1 MOL         0.0926
-     17 H6          0.8873    0.6129    2.3142 H         1 MOL         0.1108
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    3 1
-     3    2   10 1
-     4    3   11 1
-     5    4    6 1
-     6    4    7 2
-     7    4   10 1
-     8    5    8 1
-     9    5    9 2
-    10    5   11 1
-    11    1   12 1
-    12    1   13 1
-    13    1   14 1
-    14    2   15 1
-    15    2   16 1
-    16    3   17 1
diff --git a/mol2files_sybyl/mobley_3211679.mol2 b/mol2files_sybyl/mobley_3211679.mol2
deleted file mode 100644
index 6defbe2c..00000000
--- a/mol2files_sybyl/mobley_3211679.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_043
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.4070    0.0330   -0.0310 C.2       1 MOL        -0.1702
-      2 C2         -0.7560   -0.0650   -1.1980 C.2       1 MOL        -0.1702
-      3 C3         -0.7080    0.0930    1.2940 C.3       1 MOL        -0.0462
-      4 C4          0.7390   -0.0900   -1.3030 C.3       1 MOL        -0.0462
-      5 C5          0.7710   -0.2930    1.2120 C.3       1 MOL        -0.0754
-      6 C6          1.4400    0.3310   -0.0090 C.3       1 MOL        -0.0754
-      7 H1         -2.4930    0.0670   -0.0300 H         1 MOL         0.1190
-      8 H2         -1.3270   -0.1260   -2.1210 H         1 MOL         0.1190
-      9 H3         -0.8040    1.1120    1.6890 H         1 MOL         0.0467
-     10 H4         -1.2120   -0.5750    2.0020 H         1 MOL         0.0467
-     11 H5          1.0500   -1.1050   -1.5790 H         1 MOL         0.0467
-     12 H6          1.0590    0.5750   -2.1140 H         1 MOL         0.0467
-     13 H7          1.2860    0.0220    2.1270 H         1 MOL         0.0402
-     14 H8          0.8630   -1.3850    1.1570 H         1 MOL         0.0402
-     15 H9          2.4960    0.0410   -0.0500 H         1 MOL         0.0402
-     16 H10         1.4140    1.4250    0.0830 H         1 MOL         0.0402
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    1    7 1
-     8    2    8 1
-     9    3    9 1
-    10    3   10 1
-    11    4   11 1
-    12    4   12 1
-    13    5   13 1
-    14    5   14 1
-    15    6   15 1
-    16    6   16 1
diff --git a/mol2files_sybyl/mobley_3234716.mol2 b/mol2files_sybyl/mobley_3234716.mol2
deleted file mode 100644
index a27d4a42..00000000
--- a/mol2files_sybyl/mobley_3234716.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-p_xylene
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1273
-      2 C2          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1273
-      3 C3          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1273
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1273
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.0723
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0723
-      7 C7          1.9062   -1.0696   -1.5957 C.3       1 MOL        -0.0593
-      8 C8          1.8300   -0.9337    4.1742 C.3       1 MOL        -0.0593
-      9 H1         -0.0047    0.0028    0.0080 H         1 MOL         0.1297
-     10 H2         -0.0371    0.0613    2.4718 H         1 MOL         0.1297
-     11 H3          3.7741   -2.0633    0.1065 H         1 MOL         0.1297
-     12 H4          3.7414   -2.0053    2.5707 H         1 MOL         0.1297
-     13 H5          2.1012   -2.0889   -1.9512 H         1 MOL         0.0422
-     14 H6          0.9494   -0.7321   -2.0151 H         1 MOL         0.0422
-     15 H7          2.6817   -0.4060   -2.0001 H         1 MOL         0.0422
-     16 H8          2.7332   -0.4426    4.5569 H         1 MOL         0.0422
-     17 H9          0.9532   -0.3895    4.5487 H         1 MOL         0.0422
-     18 H10         1.7792   -1.9460    4.5963 H         1 MOL         0.0422
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    5 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
diff --git a/mol2files_sybyl/mobley_3259411.mol2 b/mol2files_sybyl/mobley_3259411.mol2
deleted file mode 100644
index 8d85226e..00000000
--- a/mol2files_sybyl/mobley_3259411.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-glycerol
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9520    0.5380   -0.0330 C.3       1 MOL         0.1014
-      2 C2          0.9860    0.2570   -2.5350 C.3       1 MOL         0.1013
-      3 C3          1.1440    1.2330   -1.3740 C.3       1 MOL         0.1329
-      4 O1          1.1390    1.4890    1.0110 O.3       1 MOL        -0.5878
-      5 O2          1.1660    0.9420   -3.7700 O.3       1 MOL        -0.5866
-      6 O3          2.4670    1.7730   -1.4060 O.3       1 MOL        -0.5724
-      7 H1          1.6850   -0.2630    0.1080 H         1 MOL         0.0229
-      8 H2         -0.0590    0.1290    0.0590 H         1 MOL         0.0265
-      9 H3         -0.0090   -0.2010   -2.5430 H         1 MOL         0.0278
-     10 H4          1.7390   -0.5350   -2.4900 H         1 MOL         0.0211
-     11 H5          0.4550    2.0800   -1.4720 H         1 MOL         0.1228
-     12 H6          1.0100    1.0130    1.8460 H         1 MOL         0.4008
-     13 H7          1.0560    0.2820   -4.4720 H         1 MOL         0.4005
-     14 H8          3.0700    1.0220   -1.3020 H         1 MOL         0.3886
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    4 1
-     3    2    3 1
-     4    2    5 1
-     5    3    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    4   12 1
-    12    5   13 1
-    13    6   14 1
diff --git a/mol2files_sybyl/mobley_3264884.mol2 b/mol2files_sybyl/mobley_3264884.mol2
deleted file mode 100644
index 76818eb0..00000000
--- a/mol2files_sybyl/mobley_3264884.mol2
+++ /dev/null
@@ -1,49 +0,0 @@
-@<TRIPOS>MOLECULE
-2_naphthylamine
-   20    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5710   -2.0558    0.2748 C.ar      1 MOL        -0.1433
-      2 C2          0.3374   -1.0322    0.0227 C.ar      1 MOL        -0.1177
-      3 C3         -0.1389   -3.3821    0.3036 C.ar      1 MOL        -0.1042
-      4 C4          1.6817   -1.3308   -0.2013 C.ar      1 MOL        -0.1309
-      5 C5          1.6634   -5.0301    0.1058 C.ar      1 MOL        -0.0851
-      6 C6          3.0079   -5.3284   -0.1178 C.ar      1 MOL        -0.1695
-      7 C7          3.4839   -2.9787   -0.3987 C.ar      1 MOL        -0.2019
-      8 C8          1.2105   -3.7009    0.0804 C.ar      1 MOL        -0.0719
-      9 C9          2.1345   -2.6600   -0.1755 C.ar      1 MOL         0.0045
-     10 C10         3.9165   -4.3048   -0.3696 C.ar      1 MOL         0.1447
-     11 N1          5.2755   -4.6085   -0.5937 N.pl3     1 MOL        -0.8244
-     12 H1         -1.6175   -1.8224    0.4484 H         1 MOL         0.1305
-     13 H2          0.0003   -0.0000    0.0006 H         1 MOL         0.1297
-     14 H3         -0.8671   -4.1662    0.5009 H         1 MOL         0.1294
-     15 H4          2.3743   -0.5146   -0.3966 H         1 MOL         0.1309
-     16 H5          0.9704   -5.8461    0.3006 H         1 MOL         0.1319
-     17 H6          3.3341   -6.3651   -0.0927 H         1 MOL         0.1324
-     18 H7          4.2040   -2.1859   -0.5962 H         1 MOL         0.1330
-     19 H8          5.5202   -5.5030   -0.9675 H         1 MOL         0.3909
-     20 H9          5.9760   -3.9635   -0.2884 H         1 MOL         0.3909
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    8 ar
-     5    4    9 ar
-     6    5    6 ar
-     7    5    8 ar
-     8    6   10 ar
-     9    7    9 ar
-    10    7   10 ar
-    11    8    9 ar
-    12   10   11 1
-    13    1   12 1
-    14    2   13 1
-    15    3   14 1
-    16    4   15 1
-    17    5   16 1
-    18    6   17 1
-    19    7   18 1
-    20   11   19 1
-    21   11   20 1
diff --git a/mol2files_sybyl/mobley_3265457.mol2 b/mol2files_sybyl/mobley_3265457.mol2
deleted file mode 100644
index a5f5b051..00000000
--- a/mol2files_sybyl/mobley_3265457.mol2
+++ /dev/null
@@ -1,54 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_011
-   23    23     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.8440   -1.7000    3.2480 C.ar      1 MOL        -0.1100
-      2 C2          1.6480   -0.9850    3.2960 C.ar      1 MOL        -0.1896
-      3 C3          3.4250   -2.0050    2.0170 C.ar      1 MOL         0.0391
-      4 C4          2.8100   -1.5940    0.8350 C.ar      1 MOL         0.1231
-      5 C5          1.6130   -0.8790    0.8830 C.ar      1 MOL         0.0801
-      6 C6          1.0320   -0.5750    2.1140 C.ar      1 MOL         0.0504
-      7 C7          1.0810   -0.6920    4.6080 C.2       1 MOL         0.5795
-      8 C8          5.1570   -3.0850    3.2370 C.3       1 MOL         0.1187
-      9 C9          0.0950   -1.3890   -0.8750 C.3       1 MOL         0.1137
-     10 O1          0.7560   -1.5700    5.4090 O.2       1 MOL        -0.5311
-     11 O2          3.3800   -1.8930   -0.3680 O.3       1 MOL        -0.4811
-     12 O3          4.5940   -2.7040    1.9840 O.3       1 MOL        -0.3469
-     13 O4          1.0260   -0.4860   -0.2840 O.3       1 MOL        -0.3159
-     14 Cl1        -0.4540    0.3140    2.1630 Cl        1 MOL        -0.0614
-     15 H1          3.3290   -2.0230    4.1660 H         1 MOL         0.1690
-     16 H2          0.9450    0.3770    4.8740 H         1 MOL         0.0192
-     17 H3          6.0860   -3.6360    3.0680 H         1 MOL         0.0514
-     18 H4          4.4450   -3.7100    3.7820 H         1 MOL         0.0514
-     19 H5          5.3700   -2.1860    3.8200 H         1 MOL         0.0514
-     20 H6         -0.2990   -0.9560   -1.7980 H         1 MOL         0.0484
-     21 H7         -0.7210   -1.5840   -0.1740 H         1 MOL         0.0484
-     22 H8          0.6070   -2.3270   -1.1050 H         1 MOL         0.0484
-     23 H9          4.2010   -2.3900   -0.2330 H         1 MOL         0.4440
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    6 ar
-     4    2    7 1
-     5    3    4 ar
-     6    3   12 1
-     7    4    5 ar
-     8    4   11 1
-     9    5    6 ar
-    10    5   13 1
-    11    6   14 1
-    12    7   10 2
-    13    8   12 1
-    14    9   13 1
-    15    1   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22    9   22 1
-    23   11   23 1
diff --git a/mol2files_sybyl/mobley_3266352.mol2 b/mol2files_sybyl/mobley_3266352.mol2
deleted file mode 100644
index 7429bc3e..00000000
--- a/mol2files_sybyl/mobley_3266352.mol2
+++ /dev/null
@@ -1,54 +0,0 @@
-@<TRIPOS>MOLECULE
-N_methyl_N__222_trifluoroethyl__aniline
-   23    23     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8840   -1.0358   -0.1090 C.ar      1 MOL        -0.1691
-      2 C2          2.8267   -0.2762    0.5836 C.ar      1 MOL        -0.0911
-      3 C3          0.9246   -1.7659    0.5927 C.ar      1 MOL        -0.0911
-      4 C4          2.8102   -0.2468    1.9780 C.ar      1 MOL        -0.1888
-      5 C5          0.9080   -1.7364    1.9872 C.ar      1 MOL        -0.1888
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1850
-      7 C7          0.8409   -1.7015    4.8281 C.3       1 MOL         0.2120
-      8 C8          2.8173   -0.1711    4.8194 C.3       1 MOL         0.2140
-      9 C9          2.3190    1.2389    5.0223 C.3       1 MOL         0.5952
-     10 N1          1.8337   -0.9465    4.0899 N.pl3     1 MOL        -0.6989
-     11 F1          3.2372    1.9731    5.6894 F         1 MOL        -0.2458
-     12 F2          2.0830    1.8536    3.8438 F         1 MOL        -0.2458
-     13 F3          1.1776    1.2606    5.7429 F         1 MOL        -0.2458
-     14 H1          1.8973   -1.0587   -1.1948 H         1 MOL         0.1336
-     15 H2          3.5735    0.2921    0.0367 H         1 MOL         0.1317
-     16 H3          0.1905   -2.3572    0.0538 H         1 MOL         0.1317
-     17 H4          3.5489    0.3491    2.5080 H         1 MOL         0.1332
-     18 H5          0.1561   -2.3092    2.5239 H         1 MOL         0.1332
-     19 H6         -0.1265   -1.1946    4.7833 H         1 MOL         0.0429
-     20 H7          1.1401   -1.7965    5.8755 H         1 MOL         0.0429
-     21 H8          0.7336   -2.7027    4.4021 H         1 MOL         0.0429
-     22 H9          3.0086   -0.6451    5.7870 H         1 MOL         0.0833
-     23 H10         3.7582   -0.1605    4.2608 H         1 MOL         0.0833
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6   10 1
-     8    7   10 1
-     9    8    9 1
-    10    8   10 1
-    11    9   11 1
-    12    9   12 1
-    13    9   13 1
-    14    1   14 1
-    15    2   15 1
-    16    3   16 1
-    17    4   17 1
-    18    5   18 1
-    19    7   19 1
-    20    7   20 1
-    21    7   21 1
-    22    8   22 1
-    23    8   23 1
diff --git a/mol2files_sybyl/mobley_3269565.mol2 b/mol2files_sybyl/mobley_3269565.mol2
deleted file mode 100644
index 64318f22..00000000
--- a/mol2files_sybyl/mobley_3269565.mol2
+++ /dev/null
@@ -1,37 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_isopropyl_ether
-   15    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0765    0.0499    0.1958 C.3       1 MOL        -0.1113
-      2 C2          2.8427    1.0382    1.6976 C.3       1 MOL        -0.1113
-      3 C3         -0.5911    2.1671    0.9830 C.3       1 MOL         0.1199
-      4 C4          1.3532    0.9191    1.4130 C.3       1 MOL         0.1383
-      5 O1          0.8123    2.2184    1.1940 O.3       1 MOL        -0.4218
-      6 H1          1.4532   -0.9673    0.3403 H         1 MOL         0.0417
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0417
-      8 H3          1.5401    0.4709   -0.7032 H         1 MOL         0.0417
-      9 H4          3.2882    0.0592    1.8989 H         1 MOL         0.0417
-     10 H5          3.0145    1.6858    2.5641 H         1 MOL         0.0417
-     11 H6          3.3699    1.4961    0.8534 H         1 MOL         0.0417
-     12 H7         -0.7946    1.9577   -0.0701 H         1 MOL         0.0301
-     13 H8         -1.0386    3.1224    1.2686 H         1 MOL         0.0301
-     14 H9         -1.0143    1.3701    1.5989 H         1 MOL         0.0301
-     15 H10         0.8468    0.4961    2.2868 H         1 MOL         0.0456
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    5 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
diff --git a/mol2files_sybyl/mobley_3274817.mol2 b/mol2files_sybyl/mobley_3274817.mol2
deleted file mode 100644
index 2055434c..00000000
--- a/mol2files_sybyl/mobley_3274817.mol2
+++ /dev/null
@@ -1,66 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08028_AM1BCC_v1_0
-   29    29     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.4826   -1.1841    0.9197 C.ar      1 MOL        -0.0073
-      2 C2         -2.8976   -3.0879    1.4603 C.ar      1 MOL         0.0212
-      3 C3         -1.6391   -0.6631    2.2197 C.ar      1 MOL        -0.1060
-      4 C4         -2.1058   -2.3837    0.5483 C.ar      1 MOL        -0.2265
-      5 C5         -3.0619   -2.5771    2.7575 C.ar      1 MOL        -0.2885
-      6 C6         -2.4384   -1.3723    3.1402 C.ar      1 MOL         0.2597
-      7 C7          1.2105   -0.4456    3.4408 C.3       1 MOL        -0.0921
-      8 C8         -1.4899    1.8071    1.7629 C.3       1 MOL        -0.0901
-      9 C9          0.5896    0.5695    2.4887 C.3       1 MOL        -0.0748
-     10 C10        -0.9476    0.6444    2.6049 C.3       1 MOL        -0.0309
-     11 N1         -1.9233   -2.9055   -0.8140 N.pl3     1 MOL         0.3233
-     12 N2         -3.8976   -3.3309    3.7006 N.pl3     1 MOL         0.3281
-     13 O1         -1.2139   -2.2525   -1.5910 O.3       1 MOL        -0.1998
-     14 O2         -2.4906   -3.9682   -1.1005 O.2       1 MOL        -0.1998
-     15 O3         -4.4195   -4.3808    3.3041 O.3       1 MOL        -0.2067
-     16 O4         -4.0317   -2.8676    4.8441 O.2       1 MOL        -0.2067
-     17 O5         -2.5578   -0.8233    4.3908 O.3       1 MOL        -0.4806
-     18 H1         -0.8682   -0.6450    0.1986 H         1 MOL         0.1852
-     19 H2         -3.3785   -4.0197    1.1648 H         1 MOL         0.2068
-     20 H3          0.9025   -1.4669    3.1975 H         1 MOL         0.0367
-     21 H4          2.3024   -0.4028    3.3742 H         1 MOL         0.0367
-     22 H5          0.9269   -0.2362    4.4771 H         1 MOL         0.0367
-     23 H6         -1.2402    1.6984    0.7019 H         1 MOL         0.0414
-     24 H7         -2.5804    1.8752    1.8455 H         1 MOL         0.0414
-     25 H8         -1.0692    2.7588    2.1055 H         1 MOL         0.0414
-     26 H9          1.0130    1.5551    2.7207 H         1 MOL         0.0452
-     27 H10         0.8976    0.3344    1.4631 H         1 MOL         0.0452
-     28 H11        -1.1753    0.8925    3.6484 H         1 MOL         0.0824
-     29 H12        -3.1266   -1.3786    4.9653 H         1 MOL         0.4783
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    3   10 1
-     7    4   11 1
-     8    5    6 ar
-     9    5   12 1
-    10    6   17 1
-    11    7    9 1
-    12    8   10 1
-    13    9   10 1
-    14   11   13 1
-    15   11   14 2
-    16   12   15 1
-    17   12   16 2
-    18    1   18 1
-    19    2   19 1
-    20    7   20 1
-    21    7   21 1
-    22    7   22 1
-    23    8   23 1
-    24    8   24 1
-    25    8   25 1
-    26    9   26 1
-    27    9   27 1
-    28   10   28 1
-    29   17   29 1
diff --git a/mol2files_sybyl/mobley_3318135.mol2 b/mol2files_sybyl/mobley_3318135.mol2
deleted file mode 100644
index 47d5aa9a..00000000
--- a/mol2files_sybyl/mobley_3318135.mol2
+++ /dev/null
@@ -1,63 +0,0 @@
-@<TRIPOS>MOLECULE
-nonan_5_one
-   28    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2374   -2.1823   -4.7279 C.2       1 MOL         0.5603
-      2 C2         -1.1644   -0.3042   -0.2486 C.3       1 MOL        -0.0892
-      3 C3          1.5236   -4.3444   -9.1384 C.3       1 MOL        -0.0892
-      4 C4         -0.6041   -1.1539   -3.9880 C.3       1 MOL        -0.1787
-      5 C5          0.0827   -2.1870   -6.2421 C.3       1 MOL        -0.1787
-      6 C6         -1.3117   -0.2088   -1.7588 C.3       1 MOL        -0.0802
-      7 C7          0.7125   -3.2491   -8.4638 C.3       1 MOL        -0.0802
-      8 C8         -0.4246   -1.2272   -2.4734 C.3       1 MOL        -0.0703
-      9 C9          0.8880   -3.2797   -6.9435 C.3       1 MOL        -0.0703
-     10 O1          0.9705   -2.9753   -4.1394 O.2       1 MOL        -0.5283
-     11 H1         -1.8048    0.4354    0.2422 H         1 MOL         0.0321
-     12 H2         -0.1306   -0.1150    0.0575 H         1 MOL         0.0321
-     13 H3         -1.4535   -1.2966    0.1118 H         1 MOL         0.0321
-     14 H4          1.3790   -4.3096  -10.2228 H         1 MOL         0.0321
-     15 H5          2.5920   -4.2234   -8.9338 H         1 MOL         0.0321
-     16 H6          1.2157   -5.3342   -8.7867 H         1 MOL         0.0321
-     17 H7         -0.3149   -0.1605   -4.3485 H         1 MOL         0.0623
-     18 H8         -1.6538   -1.3288   -4.2489 H         1 MOL         0.0623
-     19 H9          0.3721   -1.2032   -6.6272 H         1 MOL         0.0623
-     20 H10        -0.9826   -2.3357   -6.4525 H         1 MOL         0.0623
-     21 H11        -1.0497    0.8052   -2.0824 H         1 MOL         0.0418
-     22 H12        -2.3611   -0.3751   -2.0286 H         1 MOL         0.0418
-     23 H13        -0.3459   -3.3795   -8.7178 H         1 MOL         0.0418
-     24 H14         1.0234   -2.2785   -8.8653 H         1 MOL         0.0418
-     25 H15         0.6267   -1.0462   -2.2173 H         1 MOL         0.0489
-     26 H16        -0.6652   -2.2380   -2.1212 H         1 MOL         0.0489
-     27 H17         0.5496   -4.2535   -6.5686 H         1 MOL         0.0489
-     28 H18         1.9510   -3.1926   -6.6884 H         1 MOL         0.0489
-@<TRIPOS>BOND
-     1    1    4 1
-     2    1    5 1
-     3    1   10 2
-     4    2    6 1
-     5    3    7 1
-     6    4    8 1
-     7    5    9 1
-     8    6    8 1
-     9    7    9 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    6   22 1
-    22    7   23 1
-    23    7   24 1
-    24    8   25 1
-    25    8   26 1
-    26    9   27 1
-    27    9   28 1
diff --git a/mol2files_sybyl/mobley_3323117.mol2 b/mol2files_sybyl/mobley_3323117.mol2
deleted file mode 100644
index 8cdfbcf8..00000000
--- a/mol2files_sybyl/mobley_3323117.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-sulfolane
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.3390    0.4830    0.9250 C.3       1 MOL        -0.0585
-      2 C2         -0.8090    0.5230    1.9320 C.3       1 MOL        -0.0533
-      3 C3          1.4400   -0.3490    1.5720 C.3       1 MOL        -0.3123
-      4 C4         -1.0390   -0.9200    2.3680 C.3       1 MOL        -0.3144
-      5 O1          1.0340   -1.6420    3.8320 O.3       1 MOL        -0.6078
-      6 O2          0.6020   -2.8500    1.6430 O.3       1 MOL        -0.6072
-      7 S1          0.5900   -1.6500    2.4540 S.3       1 MOL         1.2199
-      8 H1         -0.0010    0.0000    0.0000 H         1 MOL         0.0578
-      9 H2          0.6930    1.4860    0.6700 H         1 MOL         0.0637
-     10 H3         -0.5180    1.1330    2.7960 H         1 MOL         0.0558
-     11 H4         -1.7150    0.9600    1.5020 H         1 MOL         0.0631
-     12 H5          2.1230   -0.7830    0.8390 H         1 MOL         0.1245
-     13 H6          1.9990    0.2410    2.3040 H         1 MOL         0.1219
-     14 H7         -1.5290   -0.9910    3.3410 H         1 MOL         0.1235
-     15 H8         -1.6130   -1.4700    1.6170 H         1 MOL         0.1233
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    7 1
-     5    4    7 1
-     6    5    7 1
-     7    6    7 1
-     8    1    8 1
-     9    1    9 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    3   13 1
-    14    4   14 1
-    15    4   15 1
diff --git a/mol2files_sybyl/mobley_3325209.mol2 b/mol2files_sybyl/mobley_3325209.mol2
deleted file mode 100644
index b9ad8aa2..00000000
--- a/mol2files_sybyl/mobley_3325209.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-trimethoxymethylbenzene
-   27    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.5328    4.0882   -3.2317 C.ar      1 MOL        -0.1137
-      2 C2         -1.3303    2.7194   -3.0573 C.ar      1 MOL        -0.1427
-      3 C3         -1.4263    4.9535   -2.1428 C.ar      1 MOL        -0.1427
-      4 C4         -1.0213    2.2155   -1.7938 C.ar      1 MOL        -0.0920
-      5 C5         -1.1172    4.4497   -0.8793 C.ar      1 MOL        -0.0920
-      6 C6         -0.9242    3.0962   -0.7437 C.ar      1 MOL        -0.1081
-      7 C7          1.7957    2.7093    0.1682 C.3       1 MOL         0.1303
-      8 C8         -2.9016    2.2163    1.2138 C.3       1 MOL         0.1303
-      9 C9         -0.1139    3.3276    2.9008 C.3       1 MOL         0.1303
-     10 C10        -0.5845    2.5417    0.6462 C.3       1 MOL         0.5650
-     11 O1          0.7053    1.8843    0.5666 O.3       1 MOL        -0.4438
-     12 O2         -1.6075    1.6330    1.1030 O.3       1 MOL        -0.4438
-     13 O3         -0.4333    3.6623    1.5538 O.3       1 MOL        -0.4438
-     14 H1         -1.7735    4.4806   -4.2155 H         1 MOL         0.1325
-     15 H2         -1.4135    2.0457   -3.9051 H         1 MOL         0.1345
-     16 H3         -1.5841    6.0194   -2.2789 H         1 MOL         0.1345
-     17 H4         -0.8653    1.1474   -1.6673 H         1 MOL         0.1487
-     18 H5         -1.0361    5.1313   -0.0367 H         1 MOL         0.1487
-     19 H6          2.7298    2.2889    0.5487 H         1 MOL         0.0409
-     20 H7          1.6519    3.7193    0.5603 H         1 MOL         0.0409
-     21 H8          1.8333    2.7463   -0.9231 H         1 MOL         0.0409
-     22 H9         -2.8235    3.3010    1.1074 H         1 MOL         0.0409
-     23 H10        -3.3334    1.9650    2.1858 H         1 MOL         0.0409
-     24 H11        -3.5394    1.8196    0.4204 H         1 MOL         0.0409
-     25 H12         0.9213    3.6075    3.1108 H         1 MOL         0.0409
-     26 H13        -0.2502    2.2539    3.0525 H         1 MOL         0.0409
-     27 H14        -0.7803    3.8758    3.5709 H         1 MOL         0.0409
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6   10 1
-     8    7   11 1
-     9    8   12 1
-    10    9   13 1
-    11   10   11 1
-    12   10   12 1
-    13   10   13 1
-    14    1   14 1
-    15    2   15 1
-    16    3   16 1
-    17    4   17 1
-    18    5   18 1
-    19    7   19 1
-    20    7   20 1
-    21    7   21 1
-    22    8   22 1
-    23    8   23 1
-    24    8   24 1
-    25    9   25 1
-    26    9   26 1
-    27    9   27 1
diff --git a/mol2files_sybyl/mobley_3359593.mol2 b/mol2files_sybyl/mobley_3359593.mol2
deleted file mode 100644
index a3bde09d..00000000
--- a/mol2files_sybyl/mobley_3359593.mol2
+++ /dev/null
@@ -1,60 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_006
-   26    26     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.1270   -1.5820    0.4800 C.ar      1 MOL        -0.1230
-      2 C2          1.8630   -1.0540    0.2180 C.ar      1 MOL        -0.1870
-      3 C3          2.7050   -1.4120    2.8530 C.ar      1 MOL        -0.1740
-      4 C4          3.5480   -1.7610    1.7980 C.ar      1 MOL        -0.0763
-      5 C5          1.0200   -0.7050    1.2720 C.ar      1 MOL         0.0991
-      6 C6          1.4410   -0.8840    2.5900 C.ar      1 MOL         0.1031
-      7 C7          6.2540   -4.4400    2.4350 C.3       1 MOL        -0.0941
-      8 C8          1.1320   -0.7610    4.9450 C.3       1 MOL         0.1107
-      9 C9          4.8980   -2.3280    2.0790 C.3       1 MOL        -0.0341
-     10 C10         4.8710   -3.8610    2.1830 C.3       1 MOL        -0.0774
-     11 O1         -0.2120   -0.1900    1.0020 O.3       1 MOL        -0.4761
-     12 O2          0.6260   -0.5460    3.6290 O.3       1 MOL        -0.3049
-     13 H1          3.7770   -1.8520   -0.3480 H         1 MOL         0.1340
-     14 H2          1.5420   -0.9160   -0.8110 H         1 MOL         0.1350
-     15 H3          3.0300   -1.5520    3.8810 H         1 MOL         0.1400
-     16 H4          6.9510   -4.1520    1.6410 H         1 MOL         0.0337
-     17 H5          6.6580   -4.0900    3.3910 H         1 MOL         0.0337
-     18 H6          6.2080   -5.5330    2.4660 H         1 MOL         0.0337
-     19 H7          0.3840   -0.4500    5.6790 H         1 MOL         0.0434
-     20 H8          2.0520   -0.1870    5.0810 H         1 MOL         0.0434
-     21 H9          1.3460   -1.8250    5.0750 H         1 MOL         0.0434
-     22 H10         5.6140   -2.0330    1.2930 H         1 MOL         0.0472
-     23 H11         5.3060   -1.9120    3.0160 H         1 MOL         0.0472
-     24 H12         4.2000   -4.1680    2.9940 H         1 MOL         0.0432
-     25 H13         4.4660   -4.2900    1.2580 H         1 MOL         0.0432
-     26 H14        -0.3470   -0.1300    0.0440 H         1 MOL         0.4130
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    4 ar
-     5    3    6 ar
-     6    4    9 1
-     7    5    6 ar
-     8    5   11 1
-     9    6   12 1
-    10    7   10 1
-    11    8   12 1
-    12    9   10 1
-    13    1   13 1
-    14    2   14 1
-    15    3   15 1
-    16    7   16 1
-    17    7   17 1
-    18    7   18 1
-    19    8   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
-    25   10   25 1
-    26   11   26 1
diff --git a/mol2files_sybyl/mobley_3370989.mol2 b/mol2files_sybyl/mobley_3370989.mol2
deleted file mode 100644
index b79eb638..00000000
--- a/mol2files_sybyl/mobley_3370989.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-11_difluoroethane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2184    0.5515    0.9188 C.3       1 MOL        -0.1489
-      2 C2          0.4582   -0.0919    2.1026 C.3       1 MOL         0.4112
-      3 F1          0.2140    0.6396    3.2172 F         1 MOL        -0.2535
-      4 F2          1.8006   -0.0868    1.9155 F         1 MOL        -0.2535
-      5 H1          0.1426    1.5766    0.7878 H         1 MOL         0.0625
-      6 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0625
-      7 H3         -1.3010    0.5948    1.0671 H         1 MOL         0.0625
-      8 H4          0.1240   -1.1193    2.2686 H         1 MOL         0.0571
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    2    4 1
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
diff --git a/mol2files_sybyl/mobley_337666.mol2 b/mol2files_sybyl/mobley_337666.mol2
deleted file mode 100644
index 2ebe3863..00000000
--- a/mol2files_sybyl/mobley_337666.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-5-flurouracil
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.0700    0.3560    1.7120 C.2       1 MOL         0.0010
-      2 C2         -1.9310   -0.1090    2.6140 C.2       1 MOL        -0.0315
-      3 C3         -2.4750   -1.4770    2.5050 C.2       1 MOL         0.7039
-      4 C4         -1.0990   -1.7120    0.4430 C.2       1 MOL         0.8037
-      5 N1         -0.6590   -0.4100    0.6550 N.am      1 MOL        -0.4624
-      6 N2         -2.0040   -2.1830    1.4030 N.am      1 MOL        -0.5816
-      7 O1         -3.2680   -1.9180    3.3300 O.2       1 MOL        -0.5759
-      8 O2         -0.7240   -2.3970   -0.5090 O.2       1 MOL        -0.6267
-      9 F1         -2.3500    0.6240    3.6620 F         1 MOL        -0.1315
-     10 H1         -0.6540    1.3540    1.7650 H         1 MOL         0.1793
-     11 H2         -0.0010   -0.0090   -0.0060 H         1 MOL         0.3613
-     12 H3         -2.3490   -3.1310    1.2820 H         1 MOL         0.3603
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    5 1
-     3    2    3 1
-     4    2    9 1
-     5    3    6 am
-     6    3    7 2
-     7    4    5 am
-     8    4    6 am
-     9    4    8 2
-    10    1   10 1
-    11    5   11 1
-    12    6   12 1
diff --git a/mol2files_sybyl/mobley_3395921.mol2 b/mol2files_sybyl/mobley_3395921.mol2
deleted file mode 100644
index 0afe324c..00000000
--- a/mol2files_sybyl/mobley_3395921.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-tetrahydropyran
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8370    0.4782    0.5204 C.3       1 MOL        -0.0748
-      2 C2          0.8028    0.1268    2.0040 C.3       1 MOL        -0.1104
-      3 C3          0.7814    1.9898    0.3264 C.3       1 MOL        -0.1104
-      4 C4          1.8519    0.9219    2.7705 C.3       1 MOL         0.1284
-      5 C5          1.8310    2.6829    1.1856 C.3       1 MOL         0.1284
-      6 O1          1.6794    2.3231    2.5588 O.3       1 MOL        -0.4160
-      7 H1          1.7601    0.0875    0.0747 H         1 MOL         0.0407
-      8 H2         -0.0003   -0.0000    0.0001 H         1 MOL         0.0407
-      9 H3         -0.1913    0.3715    2.3980 H         1 MOL         0.0487
-     10 H4          0.9598   -0.9477    2.1450 H         1 MOL         0.0487
-     11 H5          0.9240    2.2439   -0.7291 H         1 MOL         0.0487
-     12 H6         -0.2142    2.3434    0.6215 H         1 MOL         0.0487
-     13 H7          1.7524    0.7318    3.8441 H         1 MOL         0.0446
-     14 H8          2.8670    0.6309    2.4754 H         1 MOL         0.0446
-     15 H9          2.8456    2.4337    0.8536 H         1 MOL         0.0446
-     16 H10         1.7158    3.7689    1.1105 H         1 MOL         0.0446
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    4   14 1
-    15    5   15 1
-    16    5   16 1
diff --git a/mol2files_sybyl/mobley_3398536.mol2 b/mol2files_sybyl/mobley_3398536.mol2
deleted file mode 100644
index 894ddbd8..00000000
--- a/mol2files_sybyl/mobley_3398536.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-iodobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1122
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1338
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1338
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0964
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0964
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0229
-      7 I1          1.8259   -0.9308    4.7566 I         1 MOL        -0.1460
-      8 H1          1.8979   -1.0610   -1.1947 H         1 MOL         0.1351
-      9 H2          0.0001   -0.0000   -0.0003 H         1 MOL         0.1368
-     10 H3          3.7657   -2.0679    0.0905 H         1 MOL         0.1368
-     11 H4         -0.0397    0.0595    2.4611 H         1 MOL         0.1436
-     12 H5          3.7461   -2.0198    2.5525 H         1 MOL         0.1436
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
diff --git a/mol2files_sybyl/mobley_3425174.mol2 b/mol2files_sybyl/mobley_3425174.mol2
deleted file mode 100644
index e04fbfdd..00000000
--- a/mol2files_sybyl/mobley_3425174.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-chlorofluoromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5233    0.9585    0.0273 C.3       1 MOL         0.2789
-      2 F1         -1.3057    1.0628   -1.0762 F         1 MOL        -0.2202
-      3 Cl1        -1.5247    1.0429    1.4780 Cl        1 MOL        -0.2037
-      4 H1          0.1939    1.7825    0.0308 H         1 MOL         0.0725
-      5 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0725
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_3452749.mol2 b/mol2files_sybyl/mobley_3452749.mol2
deleted file mode 100644
index b2c409f9..00000000
--- a/mol2files_sybyl/mobley_3452749.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-123_trimethylbenzene
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1286
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1319
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1319
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0651
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0651
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0662
-      7 C7         -0.3535    0.2345    2.6522 C.3       1 MOL        -0.0591
-      8 C8          4.0547   -2.1869    2.7585 C.3       1 MOL        -0.0591
-      9 C9          1.8327   -0.9442    4.1752 C.3       1 MOL        -0.0610
-     10 H1          1.8974   -1.0621   -1.1949 H         1 MOL         0.1294
-     11 H2          0.0042   -0.0032   -0.0100 H         1 MOL         0.1292
-     12 H3          3.7609   -2.0671    0.0806 H         1 MOL         0.1292
-     13 H4         -0.3034    0.0415    3.7299 H         1 MOL         0.0421
-     14 H5         -0.3571    1.3194    2.4907 H         1 MOL         0.0421
-     15 H6         -1.3087   -0.1483    2.2721 H         1 MOL         0.0421
-     16 H7          4.5585   -1.4296    3.3700 H         1 MOL         0.0421
-     17 H8          3.7063   -2.9926    3.4161 H         1 MOL         0.0421
-     18 H9          4.7888   -2.6286    2.0734 H         1 MOL         0.0421
-     19 H10         2.7354   -0.4523    4.5532 H         1 MOL         0.0427
-     20 H11         0.9553   -0.4025    4.5470 H         1 MOL         0.0427
-     21 H12         1.7843   -1.9576    4.5908 H         1 MOL         0.0427
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
-    20    9   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_349850.mol2 b/mol2files_sybyl/mobley_349850.mol2
deleted file mode 100644
index 2b233596..00000000
--- a/mol2files_sybyl/mobley_349850.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-4_methylacetophenone
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0777
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0777
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1479
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1479
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.1827
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0360
-      7 C7          1.9055   -1.0700   -1.5589 C.2       1 MOL         0.5733
-      8 C8          1.8299   -0.9327    4.1745 C.3       1 MOL        -0.0673
-      9 C9          0.7598   -0.4582   -2.3578 C.3       1 MOL        -0.1936
-     10 O1          2.8478   -1.5952   -2.1848 O.2       1 MOL        -0.5367
-     11 H1         -0.0059    0.0032    0.0092 H         1 MOL         0.1446
-     12 H2          3.7746   -2.0647    0.1081 H         1 MOL         0.1446
-     13 H3         -0.0372    0.0603    2.4723 H         1 MOL         0.1363
-     14 H4          3.7415   -2.0051    2.5705 H         1 MOL         0.1363
-     15 H5          2.7333   -0.4417    4.5566 H         1 MOL         0.0478
-     16 H6          0.9533   -0.3880    4.5482 H         1 MOL         0.0478
-     17 H7          1.7788   -1.9448    4.5969 H         1 MOL         0.0478
-     18 H8          0.6979    0.6136   -2.1527 H         1 MOL         0.0631
-     19 H9         -0.1772   -0.9609   -2.1046 H         1 MOL         0.0631
-     20 H10         0.9327   -0.5882   -3.4307 H         1 MOL         0.0631
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7    9 1
-    10    7   10 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    8   15 1
-    16    8   16 1
-    17    8   17 1
-    18    9   18 1
-    19    9   19 1
-    20    9   20 1
diff --git a/mol2files_sybyl/mobley_3515580.mol2 b/mol2files_sybyl/mobley_3515580.mol2
deleted file mode 100644
index 9a7a1416..00000000
--- a/mol2files_sybyl/mobley_3515580.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_037
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.0990   -1.7440    0.1850 C.ar      1 MOL        -0.1250
-      2 C2          1.9830   -1.0940   -0.3420 C.ar      1 MOL        -0.1300
-      3 C3          3.2450   -1.8690    1.5660 C.ar      1 MOL        -0.1880
-      4 C4          1.0130   -0.5690    0.5120 C.ar      1 MOL        -0.1760
-      5 C5          2.2760   -1.3450    2.4210 C.ar      1 MOL         0.1011
-      6 C6          1.1600   -0.6940    1.8940 C.ar      1 MOL         0.1011
-      7 C7         -0.9020    0.4730    2.0990 C.3       1 MOL         0.1107
-      8 O1          2.4300   -1.4720    3.7680 O.3       1 MOL        -0.4761
-      9 O2          0.2060   -0.1760    2.7180 O.3       1 MOL        -0.3039
-     10 H1          3.8540   -2.1530   -0.4810 H         1 MOL         0.1340
-     11 H2          1.8690   -0.9960   -1.4180 H         1 MOL         0.1340
-     12 H3          4.1170   -2.3770    1.9700 H         1 MOL         0.1350
-     13 H4          0.1470   -0.0620    0.0950 H         1 MOL         0.1390
-     14 H5         -1.5870    0.8390    2.8680 H         1 MOL         0.0440
-     15 H6         -1.4190   -0.2330    1.4430 H         1 MOL         0.0440
-     16 H7         -0.5360    1.3160    1.5080 H         1 MOL         0.0440
-     17 H8          3.2540   -1.9460    3.9670 H         1 MOL         0.4140
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    8 1
-     8    6    9 1
-     9    7    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
diff --git a/mol2files_sybyl/mobley_3525176.mol2 b/mol2files_sybyl/mobley_3525176.mol2
deleted file mode 100644
index 15a233e7..00000000
--- a/mol2files_sybyl/mobley_3525176.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-n_pentylbenzene
-   27    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2838   -3.6910   -7.1144 C.ar      1 MOL        -0.1337
-      2 C2          2.2260   -3.1747   -6.2251 C.ar      1 MOL        -0.1283
-      3 C3          0.2659   -2.8729   -7.6048 C.ar      1 MOL        -0.1283
-      4 C4          2.1504   -1.8404   -5.8258 C.ar      1 MOL        -0.1282
-      5 C5          0.1903   -1.5385   -7.2057 C.ar      1 MOL        -0.1282
-      6 C6          1.1335   -1.0380   -6.3209 C.ar      1 MOL        -0.0661
-      7 C7         -0.9742    3.7507   -2.6542 C.3       1 MOL        -0.0898
-      8 C8          1.0518    0.4046   -5.8890 C.3       1 MOL        -0.0453
-      9 C9         -0.8062    2.2828   -3.0127 C.3       1 MOL        -0.0771
-     10 C10         0.2022    0.6278   -4.6327 C.3       1 MOL        -0.0719
-     11 C11         0.0690    2.1061   -4.2541 C.3       1 MOL        -0.0780
-     12 H1          1.3425   -4.7300   -7.4252 H         1 MOL         0.1299
-     13 H2          3.0184   -3.8118   -5.8431 H         1 MOL         0.1297
-     14 H3         -0.4677   -3.2752   -8.2972 H         1 MOL         0.1297
-     15 H4          2.8889   -1.4468   -5.1323 H         1 MOL         0.1304
-     16 H5         -0.6061   -0.9085   -7.5929 H         1 MOL         0.1304
-     17 H6         -1.4498    4.3020   -3.4717 H         1 MOL         0.0317
-     18 H7         -1.6027    3.8541   -1.7641 H         1 MOL         0.0317
-     19 H8         -0.0063    4.2165   -2.4427 H         1 MOL         0.0317
-     20 H9          2.0593    0.8099   -5.7312 H         1 MOL         0.0461
-     21 H10         0.6256    0.9855   -6.7172 H         1 MOL         0.0461
-     22 H11        -0.3588    1.7539   -2.1633 H         1 MOL         0.0368
-     23 H12        -1.7939    1.8406   -3.1871 H         1 MOL         0.0368
-     24 H13         0.6181    0.0673   -3.7866 H         1 MOL         0.0414
-     25 H14        -0.7981    0.2183   -4.8209 H         1 MOL         0.0414
-     26 H15         1.0590    2.5346   -4.0597 H         1 MOL         0.0403
-     27 H16        -0.3670    2.6627   -5.0926 H         1 MOL         0.0403
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    9 1
-     9    8   10 1
-    10    9   11 1
-    11   10   11 1
-    12    1   12 1
-    13    2   13 1
-    14    3   14 1
-    15    4   15 1
-    16    5   16 1
-    17    7   17 1
-    18    7   18 1
-    19    7   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
-    25   10   25 1
-    26   11   26 1
-    27   11   27 1
diff --git a/mol2files_sybyl/mobley_3589456.mol2 b/mol2files_sybyl/mobley_3589456.mol2
deleted file mode 100644
index 20c036a4..00000000
--- a/mol2files_sybyl/mobley_3589456.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-2_chloro_111_trimethoxyethane
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.5867   -0.4909    1.8109 C.3       1 MOL         0.1313
-      2 C2         -0.1014    0.0570    4.6870 C.3       1 MOL         0.1313
-      3 C3         -2.2871   -2.4594    3.9524 C.3       1 MOL         0.1313
-      4 C4          0.2816   -2.9821    2.6037 C.3       1 MOL         0.0066
-      5 C5         -0.2684   -1.5764    2.9328 C.3       1 MOL         0.5220
-      6 O1          0.1782   -0.6337    1.9330 O.3       1 MOL        -0.4397
-      7 O2          0.2990   -1.2236    4.2158 O.3       1 MOL        -0.4397
-      8 O3         -1.7101   -1.5926    2.9862 O.3       1 MOL        -0.4397
-      9 Cl1        -0.2434   -3.5549    0.9953 Cl        1 MOL        -0.1443
-     10 H1          1.8595    0.5596    1.9377 H         1 MOL         0.0422
-     11 H2          1.9059   -0.8452    0.8275 H         1 MOL         0.0422
-     12 H3          2.0730   -1.0874    2.5864 H         1 MOL         0.0422
-     13 H4          0.5538    0.8228    4.2646 H         1 MOL         0.0422
-     14 H5         -0.0477    0.0779    5.7784 H         1 MOL         0.0422
-     15 H6         -1.1301    0.2463    4.3711 H         1 MOL         0.0422
-     16 H7         -1.4959   -2.9166    4.5516 H         1 MOL         0.0422
-     17 H8         -2.8695   -3.2338    3.4468 H         1 MOL         0.0422
-     18 H9         -2.9447   -1.8785    4.6035 H         1 MOL         0.0422
-     19 H10        -0.0356   -3.7263    3.3401 H         1 MOL         0.0803
-     20 H11         1.3757   -2.9843    2.5810 H         1 MOL         0.0803
-@<TRIPOS>BOND
-     1    1    6 1
-     2    2    7 1
-     3    3    8 1
-     4    4    5 1
-     5    4    9 1
-     6    5    6 1
-     7    5    7 1
-     8    5    8 1
-     9    1   10 1
-    10    1   11 1
-    11    1   12 1
-    12    2   13 1
-    13    2   14 1
-    14    2   15 1
-    15    3   16 1
-    16    3   17 1
-    17    3   18 1
-    18    4   19 1
-    19    4   20 1
diff --git a/mol2files_sybyl/mobley_3663158.mol2 b/mol2files_sybyl/mobley_3663158.mol2
deleted file mode 100644
index aa6336f0..00000000
--- a/mol2files_sybyl/mobley_3663158.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-2_naphthol
-   19    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5710   -2.0558    0.2748 C.ar      1 MOL        -0.1388
-      2 C2          0.3374   -1.0322    0.0227 C.ar      1 MOL        -0.1165
-      3 C3         -0.1389   -3.3821    0.3036 C.ar      1 MOL        -0.1057
-      4 C4          1.6817   -1.3308   -0.2013 C.ar      1 MOL        -0.1294
-      5 C5          1.6634   -5.0301    0.1058 C.ar      1 MOL        -0.0883
-      6 C6          3.0079   -5.3284   -0.1178 C.ar      1 MOL        -0.1417
-      7 C7          3.4839   -2.9787   -0.3987 C.ar      1 MOL        -0.2193
-      8 C8          1.2105   -3.7009    0.0804 C.ar      1 MOL        -0.0658
-      9 C9          2.1345   -2.6600   -0.1755 C.ar      1 MOL         0.0020
-     10 C10         3.9165   -4.3048   -0.3696 C.ar      1 MOL         0.1312
-     11 O1          5.2278   -4.5970   -0.5869 O.3       1 MOL        -0.4987
-     12 H1         -1.6172   -1.8217    0.4492 H         1 MOL         0.1324
-     13 H2          0.0004    0.0001    0.0007 H         1 MOL         0.1317
-     14 H3         -0.8666   -4.1665    0.5015 H         1 MOL         0.1316
-     15 H4          2.3741   -0.5142   -0.3960 H         1 MOL         0.1318
-     16 H5          0.9707   -5.8465    0.2992 H         1 MOL         0.1364
-     17 H6          3.3389   -6.3631   -0.0938 H         1 MOL         0.1516
-     18 H7          4.2073   -2.1899   -0.5975 H         1 MOL         0.1353
-     19 H8          5.6977   -4.5903    0.2671 H         1 MOL         0.4203
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    8 ar
-     5    4    9 ar
-     6    5    6 ar
-     7    5    8 ar
-     8    6   10 ar
-     9    7    9 ar
-    10    7   10 ar
-    11    8    9 ar
-    12   10   11 1
-    13    1   12 1
-    14    2   13 1
-    15    3   14 1
-    16    4   15 1
-    17    5   16 1
-    18    6   17 1
-    19    7   18 1
-    20   11   19 1
diff --git a/mol2files_sybyl/mobley_3682850.mol2 b/mol2files_sybyl/mobley_3682850.mol2
deleted file mode 100644
index 019c0700..00000000
--- a/mol2files_sybyl/mobley_3682850.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclohexanone
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6952   -1.9195   -0.6358 C.2       1 MOL         0.5647
-      2 C2         -0.2070   -0.5209   -0.9407 C.3       1 MOL        -0.1786
-      3 C3         -0.8243   -2.8611   -1.8123 C.3       1 MOL        -0.1786
-      4 C4          1.0522   -0.5658   -1.7953 C.3       1 MOL        -0.0711
-      5 C5          0.4488   -2.8550   -2.6471 C.3       1 MOL        -0.0711
-      6 C6          0.8647   -1.4377   -3.0351 C.3       1 MOL        -0.0801
-      7 O1         -1.0683   -2.2409    0.4914 O.2       1 MOL        -0.5321
-      8 H1         -1.0114    0.0136   -1.4577 H         1 MOL         0.0701
-      9 H2          0.0001    0.0003   -0.0004 H         1 MOL         0.0701
-     10 H3         -1.0215   -3.8728   -1.4425 H         1 MOL         0.0701
-     11 H4         -1.6853   -2.5418   -2.4095 H         1 MOL         0.0701
-     12 H5          1.3296    0.4506   -2.0960 H         1 MOL         0.0454
-     13 H6          1.8835   -0.9633   -1.1996 H         1 MOL         0.0454
-     14 H7          1.2612   -3.3247   -2.0783 H         1 MOL         0.0454
-     15 H8          0.2995   -3.4573   -3.5505 H         1 MOL         0.0454
-     16 H9          0.1048   -0.9937   -3.6899 H         1 MOL         0.0423
-     17 H10         1.8003   -1.4724   -3.6045 H         1 MOL         0.0423
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    7 2
-     4    2    4 1
-     5    3    5 1
-     6    4    6 1
-     7    5    6 1
-     8    2    8 1
-     9    2    9 1
-    10    3   10 1
-    11    3   11 1
-    12    4   12 1
-    13    4   13 1
-    14    5   14 1
-    15    5   15 1
-    16    6   16 1
-    17    6   17 1
diff --git a/mol2files_sybyl/mobley_3686115.mol2 b/mol2files_sybyl/mobley_3686115.mol2
deleted file mode 100644
index 30d1dcb1..00000000
--- a/mol2files_sybyl/mobley_3686115.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-detet.xyz	      0.0000000
-   22    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0000    0.0000    0.0000 C.3       1 MOL        -0.0921
-      2 C2          4.2933    0.8371    3.4121 C.3       1 MOL        -0.0928
-      3 C3          3.5800    2.9881   -0.3632 C.3       1 MOL        -0.1150
-      4 C4          1.5152    0.0000    0.0000 C.3       1 MOL         0.1456
-      5 C5          3.6958    1.6847    2.3065 C.3       1 MOL         0.1424
-      6 C6          3.3320    1.5211   -0.0656 C.3       1 MOL         0.3499
-      7 O1          1.9582    1.3345    0.0000 O.3       1 MOL        -0.4482
-      8 O2          3.9789    1.0577    1.0782 O.3       1 MOL        -0.4503
-      9 H1         -0.3755   -1.0193   -0.0035 H         1 MOL         0.0396
-     10 H2         -0.3816    0.5030    0.8821 H         1 MOL         0.0435
-     11 H3         -0.3832    0.5120   -0.8760 H         1 MOL         0.0432
-     12 H4          3.8536   -0.1545    3.4152 H         1 MOL         0.0412
-     13 H5          4.1114    1.2980    4.3790 H         1 MOL         0.0384
-     14 H6          5.3644    0.7333    3.2764 H         1 MOL         0.0433
-     15 H7          3.0849    3.6252    0.3600 H         1 MOL         0.0493
-     16 H8          3.1848    3.2265   -1.3439 H         1 MOL         0.0499
-     17 H9          4.6446    3.1957   -0.3529 H         1 MOL         0.0519
-     18 H10         1.8966   -0.5087   -0.8846 H         1 MOL         0.0182
-     19 H11         1.9001   -0.5207    0.8713 H         1 MOL         0.0317
-     20 H12         2.6228    1.7842    2.4371 H         1 MOL         0.0330
-     21 H13         4.1302    2.6811    2.3264 H         1 MOL         0.0200
-     22 H14         3.7453    0.9072   -0.8607 H         1 MOL         0.0573
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    5 1
-     3    3    6 1
-     4    4    7 1
-     5    5    8 1
-     6    6    7 1
-     7    6    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    3   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
diff --git a/mol2files_sybyl/mobley_3709920.mol2 b/mol2files_sybyl/mobley_3709920.mol2
deleted file mode 100644
index 5de9a33c..00000000
--- a/mol2files_sybyl/mobley_3709920.mol2
+++ /dev/null
@@ -1,61 +0,0 @@
-@<TRIPOS>MOLECULE
-non_1_ene
-   27    26     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.2734   -4.5030    4.8404 C.2       1 MOL        -0.2250
-      2 C2         -0.9595   -3.5271    3.9812 C.2       1 MOL        -0.1640
-      3 C3         -5.7587    2.8704    0.0592 C.3       1 MOL        -0.0896
-      4 C4         -1.5827   -2.1625    3.9971 C.3       1 MOL        -0.0486
-      5 C5         -5.0280    1.5379    0.0143 C.3       1 MOL        -0.0777
-      6 C6         -2.2130   -1.7737    2.6555 C.3       1 MOL        -0.0728
-      7 C7         -4.3103    1.2482    1.3324 C.3       1 MOL        -0.0763
-      8 C8         -2.9190   -0.4129    2.6293 C.3       1 MOL        -0.0773
-      9 C9         -3.6036   -0.1087    1.2950 C.3       1 MOL        -0.0766
-     10 H1         -0.7818   -5.4678    4.7792 H         1 MOL         0.1104
-     11 H2         -2.0210   -4.3601    5.6127 H         1 MOL         0.1104
-     12 H3         -0.2001   -3.7202    3.2281 H         1 MOL         0.1177
-     13 H4         -6.5136    2.8770    0.8521 H         1 MOL         0.0314
-     14 H5         -6.2646    3.0578   -0.8931 H         1 MOL         0.0314
-     15 H6         -5.0615    3.6944    0.2415 H         1 MOL         0.0314
-     16 H7         -2.3227   -2.0753    4.8007 H         1 MOL         0.0447
-     17 H8         -0.7945   -1.4366    4.2324 H         1 MOL         0.0447
-     18 H9         -5.7481    0.7400   -0.2009 H         1 MOL         0.0373
-     19 H10        -4.3040    1.5524   -0.8087 H         1 MOL         0.0373
-     20 H11        -1.4297   -1.7830    1.8873 H         1 MOL         0.0401
-     21 H12        -2.9382   -2.5441    2.3634 H         1 MOL         0.0401
-     22 H13        -3.5768    2.0387    1.5329 H         1 MOL         0.0377
-     23 H14        -5.0348    1.2630    2.1558 H         1 MOL         0.0377
-     24 H15        -2.2083    0.3856    2.8726 H         1 MOL         0.0393
-     25 H16        -3.6731   -0.4083    3.4264 H         1 MOL         0.0393
-     26 H17        -2.8658   -0.1046    0.4854 H         1 MOL         0.0387
-     27 H18        -4.3324   -0.8960    1.0678 H         1 MOL         0.0387
-@<TRIPOS>BOND
-     1    1    2 2
-     2    2    4 1
-     3    3    5 1
-     4    4    6 1
-     5    5    7 1
-     6    6    8 1
-     7    7    9 1
-     8    8    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
-    20    6   21 1
-    21    7   22 1
-    22    7   23 1
-    23    8   24 1
-    24    8   25 1
-    25    9   26 1
-    26    9   27 1
diff --git a/mol2files_sybyl/mobley_3715043.mol2 b/mol2files_sybyl/mobley_3715043.mol2
deleted file mode 100644
index da0abdd6..00000000
--- a/mol2files_sybyl/mobley_3715043.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-14_dimethylnaphthalene
-   24    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5687   -2.0634    0.2176 C.ar      1 MOL        -0.1290
-      2 C2          0.3424   -1.0306    0.0174 C.ar      1 MOL        -0.1290
-      3 C3         -0.1298   -3.3875    0.2401 C.ar      1 MOL        -0.1194
-      4 C4          1.6959   -1.3179   -0.1610 C.ar      1 MOL        -0.1194
-      5 C5          3.0419   -5.3094   -0.0962 C.ar      1 MOL        -0.1266
-      6 C6          3.9531   -4.2766   -0.2964 C.ar      1 MOL        -0.1266
-      7 C7          1.2289   -3.6952    0.0623 C.ar      1 MOL        -0.0300
-      8 C8          2.1554   -2.6449   -0.1412 C.ar      1 MOL        -0.0300
-      9 C9          1.6884   -5.0221    0.0821 C.ar      1 MOL        -0.0592
-     10 C10         3.5141   -2.9525   -0.3190 C.ar      1 MOL        -0.0592
-     11 C11         0.7627   -6.1798    0.2939 C.3       1 MOL        -0.0613
-     12 C12         4.5466   -1.8906   -0.5383 C.3       1 MOL        -0.0613
-     13 H1         -1.6223   -1.8386    0.3564 H         1 MOL         0.1310
-     14 H2         -0.0002   -0.0000    0.0002 H         1 MOL         0.1310
-     15 H3         -0.8724   -4.1661    0.3985 H         1 MOL         0.1323
-     16 H4          2.3765   -0.4836   -0.3146 H         1 MOL         0.1323
-     17 H5          3.3961   -6.3371   -0.0812 H         1 MOL         0.1309
-     18 H6          5.0048   -4.5137   -0.4344 H         1 MOL         0.1309
-     19 H7          1.0594   -6.7400    1.1866 H         1 MOL         0.0438
-     20 H8         -0.2707   -5.8383    0.4190 H         1 MOL         0.0438
-     21 H9          0.7766   -6.8563   -0.5679 H         1 MOL         0.0438
-     22 H10         5.2196   -1.8367    0.3236 H         1 MOL         0.0438
-     23 H11         5.1392   -2.0986   -1.4360 H         1 MOL         0.0438
-     24 H12         4.0776   -0.9107   -0.6815 H         1 MOL         0.0438
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    7 ar
-     5    4    8 ar
-     6    5    6 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7    8 ar
-    10    7    9 ar
-    11    8   10 ar
-    12    9   11 1
-    13   10   12 1
-    14    1   13 1
-    15    2   14 1
-    16    3   15 1
-    17    4   16 1
-    18    5   17 1
-    19    6   18 1
-    20   11   19 1
-    21   11   20 1
-    22   11   21 1
-    23   12   22 1
-    24   12   23 1
-    25   12   24 1
diff --git a/mol2files_sybyl/mobley_3727287.mol2 b/mol2files_sybyl/mobley_3727287.mol2
deleted file mode 100644
index bc5679c4..00000000
--- a/mol2files_sybyl/mobley_3727287.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-DRG
-   12    12     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -0.7600   -9.6100   -2.9100 C.2       1 MOL     -0.184100
-      2 C3         -0.0100   -8.8900   -1.9600 C.2       1 MOL     -0.184100
-      3 C2          1.2700   -9.3600   -1.6000 C.2       1 MOL      0.537600
-      4 O3          1.9300   -8.7300   -0.7700 O.2       1 MOL     -0.490200
-      5 C8          1.8200  -10.5400   -2.1500 C.2       1 MOL     -0.184100
-      6 C6          1.0700  -11.2600   -3.0900 C.2       1 MOL     -0.184100
-      7 C4         -0.2100  -10.7900   -3.4600 C.2       1 MOL      0.537600
-      8 O4         -0.8700  -11.4200   -4.2800 O.2       1 MOL     -0.490200
-      9 H0         -1.6660   -9.2920   -3.1900 H         1 MOL      0.160400
-     10 H1         -0.3800   -8.0580   -1.5470 H         1 MOL      0.160400
-     11 H2          2.7280  -10.8550   -1.8740 H         1 MOL      0.160400
-     12 H3          1.4370  -12.0980   -3.4950 H         1 MOL      0.160400
-@<TRIPOS>BOND
-     1    1    2 2   
-     2    1    7 1   
-     3    1    9 1   
-     4    2    3 1   
-     5    2   10 1   
-     6    3    4 2   
-     7    3    5 1   
-     8    5    6 2   
-     9    5   11 1   
-    10    6    7 1   
-    11    6   12 1   
-    12    7    8 2   
-@<TRIPOS>SUBSTRUCTURE
-     1 DRG         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_3738859.mol2 b/mol2files_sybyl/mobley_3738859.mol2
deleted file mode 100644
index 3fb6534e..00000000
--- a/mol2files_sybyl/mobley_3738859.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-TMP
-   17    16     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -6.3040   -7.6060   -2.5800 C.3       1 MOL     -0.093300
-      2 C2         -5.7280   -6.7080   -1.4960 C.3       1 MOL     -0.079500
-      3 C3         -5.4290   -7.4930   -0.2190 C.3       1 MOL     -0.080900
-      4 C4         -4.8490   -6.5870    0.8680 C.3       1 MOL     -0.081600
-      5 C5         -4.5540   -7.3740    2.1340 C.3       1 MOL     -0.008400
-      6 Br1        -3.8190   -6.1880    3.4910 Br        1 MOL     -0.179600
-      7 H1         -6.5110   -7.0250   -3.4830 H         1 MOL      0.035300
-      8 H2         -5.6030   -8.4040   -2.8420 H         1 MOL      0.033500
-      9 H3         -7.2410   -8.0670   -2.2500 H         1 MOL      0.033500
-     10 H4         -4.8110   -6.2390   -1.8690 H         1 MOL      0.041100
-     11 H5         -6.4400   -5.9030   -1.2800 H         1 MOL      0.041100
-     12 H6         -6.3490   -7.9640    0.1470 H         1 MOL      0.041800
-     13 H7         -4.7190   -8.3000   -0.4420 H         1 MOL      0.041800
-     14 H8         -3.9310   -6.1120    0.4990 H         1 MOL      0.056000
-     15 H9         -5.5570   -5.7780    1.0860 H         1 MOL      0.056000
-     16 H10        -5.4580   -7.8160    2.5610 H         1 MOL      0.071700
-     17 H11        -3.8080   -8.1560    1.9650 H         1 MOL      0.071700
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    1    7 1   
-     3    1    8 1   
-     4    1    9 1   
-     5    2    3 1   
-     6    2   10 1   
-     7    2   11 1   
-     8    3    4 1   
-     9    3   12 1   
-    10    3   13 1   
-    11    4    5 1   
-    12    4   14 1   
-    13    4   15 1   
-    14    5    6 1   
-    15    5   16 1   
-    16    5   17 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 TMP         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_3746675.mol2 b/mol2files_sybyl/mobley_3746675.mol2
deleted file mode 100644
index 6a16d00b..00000000
--- a/mol2files_sybyl/mobley_3746675.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-alpha_methylstyrene
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1288
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1311
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1311
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1198
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1198
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0528
-      7 C7          1.2296    0.0518    4.8343 C.2       1 MOL        -0.2144
-      8 C8          1.8330   -0.9450    4.1340 C.2       1 MOL        -0.0635
-      9 C9          2.5269   -2.0546    4.9035 C.3       1 MOL        -0.0565
-     10 H1          1.8979   -1.0610   -1.1947 H         1 MOL         0.1307
-     11 H2         -0.0000   -0.0004   -0.0003 H         1 MOL         0.1308
-     12 H3          3.7654   -2.0683    0.0905 H         1 MOL         0.1308
-     13 H4         -0.0380    0.0582    2.4662 H         1 MOL         0.1332
-     14 H5          3.7436   -2.0193    2.5577 H         1 MOL         0.1332
-     15 H6          1.2256    0.0722    5.9198 H         1 MOL         0.1152
-     16 H7          0.7390    0.8809    4.3351 H         1 MOL         0.1152
-     17 H8          3.6145   -1.9662    4.8159 H         1 MOL         0.0429
-     18 H9          2.2191   -3.0316    4.5150 H         1 MOL         0.0429
-     19 H10         2.2847   -2.0444    5.9723 H         1 MOL         0.0429
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    8 2
-     9    8    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    7   15 1
-    16    7   16 1
-    17    9   17 1
-    18    9   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_3762186.mol2 b/mol2files_sybyl/mobley_3762186.mol2
deleted file mode 100644
index 2989efb2..00000000
--- a/mol2files_sybyl/mobley_3762186.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-dichloromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.3567    0.9864   -0.3064 C.3       1 MOL         0.1252
-      2 Cl1        -1.0409    0.8711   -1.9317 Cl        1 MOL        -0.1510
-      3 Cl2        -1.5643    1.5476    0.8554 Cl        1 MOL        -0.1510
-      4 H1          0.4777    1.6918   -0.3209 H         1 MOL         0.0884
-      5 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0884
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_3775790.mol2 b/mol2files_sybyl/mobley_3775790.mol2
deleted file mode 100644
index a0e9b06e..00000000
--- a/mol2files_sybyl/mobley_3775790.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-1_methyl_pyrrole
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.4336    0.4029    1.6736 C.2       1 MOL        -0.1965
-      2 C2          0.2535   -0.0702    1.0484 C.2       1 MOL        -0.1965
-      3 C3          1.3373    0.1029    3.0144 C.2       1 MOL        -0.1660
-      4 C4         -0.5282   -0.6446    2.0264 C.2       1 MOL        -0.1660
-      5 C5         -0.3421   -1.0130    4.4922 C.3       1 MOL         0.0285
-      6 N1          0.1404   -0.5332    3.2174 N.pl3     1 MOL        -0.0696
-      7 H1          2.2635    0.9073    1.1988 H         1 MOL         0.1497
-      8 H2          0.0006   -0.0009   -0.0004 H         1 MOL         0.1497
-      9 H3          2.0171    0.2903    3.8349 H         1 MOL         0.1617
-     10 H4         -1.4986   -1.1198    1.9721 H         1 MOL         0.1617
-     11 H5          0.4439   -0.8487    5.2339 H         1 MOL         0.0477
-     12 H6         -1.2482   -0.4661    4.7678 H         1 MOL         0.0477
-     13 H7         -0.5771   -2.0780    4.4121 H         1 MOL         0.0477
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 2
-     3    2    4 2
-     4    3    6 1
-     5    4    6 1
-     6    5    6 1
-     7    1    7 1
-     8    2    8 1
-     9    3    9 1
-    10    4   10 1
-    11    5   11 1
-    12    5   12 1
-    13    5   13 1
diff --git a/mol2files_sybyl/mobley_3777264.mol2 b/mol2files_sybyl/mobley_3777264.mol2
deleted file mode 100644
index 3dc1526a..00000000
--- a/mol2files_sybyl/mobley_3777264.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-3_nitroaniline
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0950
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1641
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.1217
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1497
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL         0.1546
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL        -0.1226
-      7 N1          4.0465   -2.1460    0.0026 N.pl3     1 MOL        -0.8311
-      8 N2          1.9059   -0.6762    4.1196 N.pl3     1 MOL         0.3078
-      9 O1          0.9360   -0.1166    4.6858 O.3       1 MOL        -0.2054
-     10 O2          2.8770   -1.1389    4.7654 O.2       1 MOL        -0.2054
-     11 H1          0.0001    0.0004   -0.0000 H         1 MOL         0.1463
-     12 H2          1.8870   -1.0950   -1.1606 H         1 MOL         0.1428
-     13 H3         -0.0029    0.2019    2.4608 H         1 MOL         0.1666
-     14 H4          3.8062   -1.8050    2.6260 H         1 MOL         0.1661
-     15 H5          3.8594   -2.7648   -0.7604 H         1 MOL         0.4054
-     16 H6          4.9713   -2.0356    0.3669 H         1 MOL         0.4054
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    8    9 1
-    10    8   10 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    7   15 1
-    16    7   16 1
diff --git a/mol2files_sybyl/mobley_3802803.mol2 b/mol2files_sybyl/mobley_3802803.mol2
deleted file mode 100644
index c54b418a..00000000
--- a/mol2files_sybyl/mobley_3802803.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_029
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -7.7170    4.9230   -1.8210 C.3       1 MOL        -0.0931
-      2 C2         -6.9160    3.6580   -2.0940 C.3       1 MOL        -0.0804
-      3 C3         -6.8860    2.7420   -0.8700 C.3       1 MOL        -0.0794
-      4 C4         -6.0320    1.4870   -1.0700 C.3       1 MOL        -0.0784
-      5 C5         -6.0220    0.5600    0.1440 C.3       1 MOL        -0.0874
-      6 C6         -5.1340   -0.6560   -0.0890 C.3       1 MOL         0.1334
-      7 N1         -4.3780   -2.6560    0.9540 N.3       1 MOL         0.3772
-      8 O1         -4.4250   -3.3640    1.9610 O.3       1 MOL        -0.1845
-      9 O2         -3.7530   -2.8230   -0.0950 O.3       1 MOL        -0.1845
-     10 O3         -5.1780   -1.4840    1.0650 O.3       1 MOL        -0.3500
-     11 H1         -8.7420    4.6680   -1.5350 H         1 MOL         0.0350
-     12 H2         -7.2700    5.5010   -1.0050 H         1 MOL         0.0350
-     13 H3         -7.7610    5.5600   -2.7100 H         1 MOL         0.0350
-     14 H4         -5.8940    3.9350   -2.3780 H         1 MOL         0.0397
-     15 H5         -7.3640    3.1390   -2.9480 H         1 MOL         0.0397
-     16 H6         -7.9090    2.4520   -0.5990 H         1 MOL         0.0437
-     17 H7         -6.4800    3.3000   -0.0170 H         1 MOL         0.0437
-     18 H8         -5.0040    1.8050   -1.2850 H         1 MOL         0.0447
-     19 H9         -6.3840    0.9390   -1.9520 H         1 MOL         0.0447
-     20 H10        -7.0360    0.2170    0.3810 H         1 MOL         0.0647
-     21 H11        -5.6710    1.1000    1.0330 H         1 MOL         0.0647
-     22 H12        -5.4850   -1.2360   -0.9480 H         1 MOL         0.0677
-     23 H13        -4.0960   -0.3550   -0.2620 H         1 MOL         0.0677
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6   10 1
-     7    7    8 1
-     8    7    9 1
-     9    7   10 1
-    10    1   11 1
-    11    1   12 1
-    12    1   13 1
-    13    2   14 1
-    14    2   15 1
-    15    3   16 1
-    16    3   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
-    22    6   23 1
diff --git a/mol2files_sybyl/mobley_3843583.mol2 b/mol2files_sybyl/mobley_3843583.mol2
deleted file mode 100644
index 2c1779e2..00000000
--- a/mol2files_sybyl/mobley_3843583.mol2
+++ /dev/null
@@ -1,49 +0,0 @@
-@<TRIPOS>MOLECULE
-1_naphthylamine
-   20    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5682   -2.0626    0.2276 C.ar      1 MOL        -0.1207
-      2 C2          0.3420   -1.0307    0.0184 C.ar      1 MOL        -0.1389
-      3 C3          3.0392   -5.3112   -0.1006 C.ar      1 MOL        -0.0853
-      4 C4         -0.1295   -3.3868    0.2509 C.ar      1 MOL        -0.1253
-      5 C5          1.6942   -1.3191   -0.1681 C.ar      1 MOL        -0.1105
-      6 C6          1.6869   -5.0226    0.0857 C.ar      1 MOL        -0.1647
-      7 C7          3.9495   -4.2793   -0.3094 C.ar      1 MOL        -0.2140
-      8 C8          1.2279   -3.6954    0.0653 C.ar      1 MOL        -0.0061
-      9 C9          2.1534   -2.6461   -0.1474 C.ar      1 MOL        -0.0661
-     10 C10         3.5108   -2.9550   -0.3332 C.ar      1 MOL         0.1560
-     11 N1          4.4788   -1.9437   -0.5498 N.pl3     1 MOL        -0.8218
-     12 H1         -1.6207   -1.8375    0.3728 H         1 MOL         0.1316
-     13 H2         -0.0005   -0.0002    0.0003 H         1 MOL         0.1310
-     14 H3          3.3810   -6.3419   -0.0824 H         1 MOL         0.1299
-     15 H4         -0.8586   -4.1774    0.4159 H         1 MOL         0.1328
-     16 H5          2.3730   -0.4846   -0.3287 H         1 MOL         0.1268
-     17 H6          0.9932   -5.8451    0.2474 H         1 MOL         0.1324
-     18 H7          5.0003   -4.5184   -0.4531 H         1 MOL         0.1307
-     19 H8          5.2797   -1.9086    0.0429 H         1 MOL         0.3911
-     20 H9          4.2920   -1.2354   -1.2262 H         1 MOL         0.3911
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6    8 ar
-     9    7   10 ar
-    10    8    9 ar
-    11    9   10 ar
-    12   10   11 1
-    13    1   12 1
-    14    2   13 1
-    15    3   14 1
-    16    4   15 1
-    17    5   16 1
-    18    6   17 1
-    19    7   18 1
-    20   11   19 1
-    21   11   20 1
diff --git a/mol2files_sybyl/mobley_3867265.mol2 b/mol2files_sybyl/mobley_3867265.mol2
deleted file mode 100644
index 594e01ae..00000000
--- a/mol2files_sybyl/mobley_3867265.mol2
+++ /dev/null
@@ -1,27 +0,0 @@
-@<TRIPOS>MOLECULE
-propanone
-   10     9     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0565   -0.4470    2.0875 C.2       1 MOL         0.5580
-      2 C2         -0.7025   -0.4113    0.7289 C.3       1 MOL        -0.2002
-      3 C3          0.3848    0.8720    2.6618 C.3       1 MOL        -0.2002
-      4 O1          0.1012   -1.5023    2.6993 O.2       1 MOL        -0.5290
-      5 H1         -1.6066    0.2014    0.7693 H         1 MOL         0.0619
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0619
-      7 H3         -0.9758   -1.4251    0.4237 H         1 MOL         0.0619
-      8 H4          0.8354    0.7136    3.6456 H         1 MOL         0.0619
-      9 H5         -0.4796    1.5315    2.7711 H         1 MOL         0.0619
-     10 H6          1.1270    1.3287    2.0026 H         1 MOL         0.0619
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 2
-     4    2    5 1
-     5    2    6 1
-     6    2    7 1
-     7    3    8 1
-     8    3    9 1
-     9    3   10 1
diff --git a/mol2files_sybyl/mobley_3968043.mol2 b/mol2files_sybyl/mobley_3968043.mol2
deleted file mode 100644
index dcef9390..00000000
--- a/mol2files_sybyl/mobley_3968043.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclopentanone
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.1818   -1.5417    0.9429 C.2       1 MOL         0.5633
-      2 C2         -0.1043   -0.4890    0.9707 C.3       1 MOL        -0.1883
-      3 C3         -0.7180   -2.8480    1.5333 C.3       1 MOL        -0.1883
-      4 C4          1.1263   -1.3137    1.3262 C.3       1 MOL        -0.0809
-      5 C5          0.5903   -2.4404    2.1989 C.3       1 MOL        -0.0809
-      6 O1         -2.3050   -1.3570    0.4920 O.2       1 MOL        -0.5222
-      7 H1         -0.0001    0.0005    0.0004 H         1 MOL         0.0746
-      8 H2         -0.3379    0.2392    1.7525 H         1 MOL         0.0746
-      9 H3         -1.4385   -3.2367    2.2560 H         1 MOL         0.0746
-     10 H4         -0.5492   -3.5641    0.7242 H         1 MOL         0.0746
-     11 H5          1.5760   -1.7289    0.4160 H         1 MOL         0.0497
-     12 H6          1.8877   -0.7175    1.8372 H         1 MOL         0.0497
-     13 H7          0.3964   -2.0673    3.2122 H         1 MOL         0.0497
-     14 H8          1.2912   -3.2769    2.2760 H         1 MOL         0.0497
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    6 2
-     4    2    4 1
-     5    3    5 1
-     6    4    5 1
-     7    2    7 1
-     8    2    8 1
-     9    3    9 1
-    10    3   10 1
-    11    4   11 1
-    12    4   12 1
-    13    5   13 1
-    14    5   14 1
diff --git a/mol2files_sybyl/mobley_3968739.mol2 b/mol2files_sybyl/mobley_3968739.mol2
deleted file mode 100644
index c4d42a06..00000000
--- a/mol2files_sybyl/mobley_3968739.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_benzoate
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0963
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1478
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1478
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0711
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0711
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1347
-      7 C7          1.8333   -0.9446    4.1336 C.2       1 MOL         0.6448
-      8 C8          3.0391   -1.5804    6.0918 C.3       1 MOL         0.1317
-      9 O1          0.9301   -0.4374    4.8121 O.2       1 MOL        -0.5438
-     10 O2          2.9414   -1.5472    4.6639 O.3       1 MOL        -0.4410
-     11 H1          1.8975   -1.0613   -1.1948 H         1 MOL         0.1360
-     12 H2          0.0001    0.0000   -0.0000 H         1 MOL         0.1392
-     13 H3          3.7651   -2.0690    0.0906 H         1 MOL         0.1392
-     14 H4         -0.0358    0.0574    2.4697 H         1 MOL         0.1559
-     15 H5          3.7417   -2.0179    2.5610 H         1 MOL         0.1559
-     16 H6          2.0559   -1.7894    6.5203 H         1 MOL         0.0504
-     17 H7          3.4097   -0.6186    6.4550 H         1 MOL         0.0504
-     18 H8          3.7359   -2.3703    6.3821 H         1 MOL         0.0504
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    9 2
-     9    7   10 1
-    10    8   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    5   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
diff --git a/mol2files_sybyl/mobley_3969312.mol2 b/mol2files_sybyl/mobley_3969312.mol2
deleted file mode 100644
index 44023601..00000000
--- a/mol2files_sybyl/mobley_3969312.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-benzaldehyde
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0984
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1452
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1452
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0781
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0781
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1974
-      7 C7          1.8333   -0.9446    4.1336 C.2       1 MOL         0.5725
-      8 O1          2.7308   -1.4281    4.8293 O.2       1 MOL        -0.5260
-      9 H1          1.8975   -1.0613   -1.1948 H         1 MOL         0.1353
-     10 H2          0.0001    0.0000   -0.0000 H         1 MOL         0.1374
-     11 H3          3.7651   -2.0690    0.0906 H         1 MOL         0.1374
-     12 H4         -0.0358    0.0574    2.4697 H         1 MOL         0.1441
-     13 H5          3.7417   -2.0179    2.5610 H         1 MOL         0.1441
-     14 H6          0.9622   -0.4579    4.6242 H         1 MOL        -0.0023
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 2
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
diff --git a/mol2files_sybyl/mobley_397645.mol2 b/mol2files_sybyl/mobley_397645.mol2
deleted file mode 100644
index 8cb32312..00000000
--- a/mol2files_sybyl/mobley_397645.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-ethyl_benzoate
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0969
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1480
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1480
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0715
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0715
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1350
-      7 C7          1.8333   -0.9446    4.1336 C.2       1 MOL         0.6481
-      8 C8          4.3227   -2.2817    6.4820 C.3       1 MOL        -0.1131
-      9 C9          3.0391   -1.5804    6.0918 C.3       1 MOL         0.1423
-     10 O1          0.9301   -0.4374    4.8121 O.2       1 MOL        -0.5464
-     11 O2          2.9414   -1.5472    4.6639 O.3       1 MOL        -0.4436
-     12 H1          1.8975   -1.0613   -1.1948 H         1 MOL         0.1357
-     13 H2          0.0001    0.0000   -0.0000 H         1 MOL         0.1389
-     14 H3          3.7651   -2.0690    0.0906 H         1 MOL         0.1389
-     15 H4         -0.0358    0.0574    2.4697 H         1 MOL         0.1559
-     16 H5          3.7417   -2.0179    2.5610 H         1 MOL         0.1559
-     17 H6          4.4292   -2.3241    7.5695 H         1 MOL         0.0473
-     18 H7          4.3412   -3.3020    6.0849 H         1 MOL         0.0473
-     19 H8          5.1898   -1.7611    6.0621 H         1 MOL         0.0473
-     20 H9          3.0327   -0.5536    6.4695 H         1 MOL         0.0583
-     21 H10         2.1725   -2.1150    6.4921 H         1 MOL         0.0583
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7   10 2
-     9    7   11 1
-    10    8    9 1
-    11    9   11 1
-    12    1   12 1
-    13    2   13 1
-    14    3   14 1
-    15    4   15 1
-    16    5   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_3980099.mol2 b/mol2files_sybyl/mobley_3980099.mol2
deleted file mode 100644
index 3b746fcc..00000000
--- a/mol2files_sybyl/mobley_3980099.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-123_trichlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1137
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1178
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1178
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL         0.0236
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.0236
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0167
-      7 Cl1        -0.5560    0.3471    2.7183 Cl        1 MOL        -0.0627
-      8 Cl2         4.2525   -2.2993    2.8366 Cl        1 MOL        -0.0627
-      9 Cl3         1.8277   -0.9420    4.4177 Cl        1 MOL        -0.0450
-     10 H1          1.8979   -1.0608   -1.1947 H         1 MOL         0.1464
-     11 H2          0.0077   -0.0056   -0.0173 H         1 MOL         0.1548
-     12 H3          3.7583   -2.0634    0.0727 H         1 MOL         0.1548
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
diff --git a/mol2files_sybyl/mobley_4013838.mol2 b/mol2files_sybyl/mobley_4013838.mol2
deleted file mode 100644
index 6d4339e4..00000000
--- a/mol2files_sybyl/mobley_4013838.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-24_dimethylpentan_3_one
-   22    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.7027   -1.9952    0.8734 C.2       1 MOL         0.5646
-      2 C2         -0.5404   -0.7409    0.5952 C.3       1 MOL        -0.0839
-      3 C3         -2.7425    0.3836    0.1372 C.3       1 MOL        -0.0839
-      4 C4         -4.8868   -3.2315    1.0394 C.3       1 MOL        -0.0839
-      5 C5         -3.0695   -4.0412   -0.4988 C.3       1 MOL        -0.0839
-      6 C6         -1.9627   -0.9241    0.0741 C.3       1 MOL        -0.1615
-      7 C7         -3.7423   -2.8206    0.1176 C.3       1 MOL        -0.1615
-      8 O1         -2.4727   -2.1837    2.0689 O.2       1 MOL        -0.5247
-      9 H1         -0.5336   -0.3725    1.6270 H         1 MOL         0.0417
-     10 H2          0.0103   -0.0244   -0.0232 H         1 MOL         0.0417
-     11 H3          0.0040   -1.6914    0.5797 H         1 MOL         0.0417
-     12 H4         -3.7545    0.2586   -0.2621 H         1 MOL         0.0417
-     13 H5         -2.8401    0.7384    1.1693 H         1 MOL         0.0417
-     14 H6         -2.2439    1.1640   -0.4469 H         1 MOL         0.0417
-     15 H7         -5.3439   -2.3522    1.5061 H         1 MOL         0.0417
-     16 H8         -5.6647   -3.7615    0.4799 H         1 MOL         0.0417
-     17 H9         -4.5400   -3.8903    1.8434 H         1 MOL         0.0417
-     18 H10        -2.6246   -4.6807    0.2718 H         1 MOL         0.0417
-     19 H11        -3.7901   -4.6397   -1.0655 H         1 MOL         0.0417
-     20 H12        -2.2660   -3.7456   -1.1817 H         1 MOL         0.0417
-     21 H13        -1.8977   -1.2596   -0.9674 H         1 MOL         0.0593
-     22 H14        -4.1614   -2.1945   -0.6787 H         1 MOL         0.0593
-@<TRIPOS>BOND
-     1    1    6 1
-     2    1    7 1
-     3    1    8 2
-     4    2    6 1
-     5    3    6 1
-     6    4    7 1
-     7    5    7 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    7   22 1
diff --git a/mol2files_sybyl/mobley_4035953.mol2 b/mol2files_sybyl/mobley_4035953.mol2
deleted file mode 100644
index b4fdb9cb..00000000
--- a/mol2files_sybyl/mobley_4035953.mol2
+++ /dev/null
@@ -1,43 +0,0 @@
-@<TRIPOS>MOLECULE
-ZINC00901022
-   16    16     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1          0.3700    0.5440   -2.7470 C.3       1 MOL     -0.054500
-      2 C2          0.0700    1.0590   -1.3700 C.ar      1 MOL     -0.159400
-      3 C3         -1.2330    0.9550   -0.8610 C.ar      1 MOL     -0.092300
-      4 C4         -1.5420    1.4250    0.4170 C.ar      1 MOL     -0.163100
-      5 C5         -0.5520    2.0060    1.2060 C.ar      1 MOL     -0.100300
-      6 C6          0.7470    2.1180    0.7170 C.ar      1 MOL     -0.155200
-      7 C7          1.0540    1.6480   -0.5620 C.ar      1 MOL      0.125300
-      8 O1          2.3520    1.7940   -0.9690 O.3       1 MOL     -0.500200
-      9 H1          2.4550    1.4370   -1.8650 H         1 MOL      0.419900
-     10 H2         -0.5210    0.1210   -3.2230 H         1 MOL      0.051500
-     11 H3          0.7300    1.3570   -3.3860 H         1 MOL      0.040600
-     12 H4          1.1260   -0.2460   -2.7010 H         1 MOL      0.040700
-     13 H5         -2.0220    0.5040   -1.4590 H         1 MOL      0.131300
-     14 H6         -2.5570    1.3360    0.7970 H         1 MOL      0.132900
-     15 H7         -0.7930    2.3720    2.2000 H         1 MOL      0.133600
-     16 H8          1.5170    2.5720    1.3340 H         1 MOL      0.149200
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    1   10 1   
-     3    1   11 1   
-     4    1   12 1   
-     5    2    3 ar  
-     6    2    7 ar  
-     7    3    4 ar  
-     8    3   13 1   
-     9    4    5 ar  
-    10    4   14 1   
-    11    5    6 ar  
-    12    5   15 1   
-    13    6    7 ar  
-    14    6   16 1   
-    15    7    8 1   
-    16    8    9 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 MOL         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_4039055.mol2 b/mol2files_sybyl/mobley_4039055.mol2
deleted file mode 100644
index 4f0e9056..00000000
--- a/mol2files_sybyl/mobley_4039055.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-5-bromouracil
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.2200    0.5240    1.5610 C.2       1 MOL         0.0814
-      2 C2         -2.1940    0.1880    2.4140 C.2       1 MOL        -0.2471
-      3 C3         -2.7820   -1.1800    2.3230 C.2       1 MOL         0.7285
-      4 C4         -1.2180   -1.6240    0.4410 C.2       1 MOL         0.8035
-      5 N1         -0.7410   -0.3340    0.6090 N.am      1 MOL        -0.4659
-      6 N2         -2.2350   -1.9830    1.3280 N.am      1 MOL        -0.5831
-      7 O1         -3.6780   -1.5570    3.0740 O.2       1 MOL        -0.5816
-      8 O2         -0.7830   -2.3920   -0.4180 O.2       1 MOL        -0.6262
-      9 Br1        -2.8430    1.3570    3.7080 Br        1 MOL        -0.0029
-     10 H1         -0.7470    1.5000    1.5690 H         1 MOL         0.1750
-     11 H2         -0.0000   -0.0090   -0.0050 H         1 MOL         0.3593
-     12 H3         -2.6120   -2.9220    1.2370 H         1 MOL         0.3589
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    5 1
-     3    2    3 1
-     4    2    9 1
-     5    3    6 am
-     6    3    7 2
-     7    4    5 am
-     8    4    6 am
-     9    4    8 2
-    10    1   10 1
-    11    5   11 1
-    12    6   12 1
diff --git a/mol2files_sybyl/mobley_4059279.mol2 b/mol2files_sybyl/mobley_4059279.mol2
deleted file mode 100644
index 0157fcd8..00000000
--- a/mol2files_sybyl/mobley_4059279.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-14_dimethyl_piperazine
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9733   -0.4226   -0.2775 C.3       1 MOL         0.1463
-      2 C2          0.7469   -1.4824   -1.3611 C.3       1 MOL         0.1463
-      3 C3          2.8769   -1.6606    0.5350 C.3       1 MOL         0.1463
-      4 C4          2.6493   -2.7208   -0.5481 C.3       1 MOL         0.1463
-      5 C5          1.8318    0.0009    1.9360 C.3       1 MOL         0.1480
-      6 C6          1.7938   -3.1419   -2.7630 C.3       1 MOL         0.1480
-      7 N1          1.6130   -1.0119    0.9052 N.3       1 MOL        -0.7094
-      8 N2          2.0113   -2.1302   -1.7310 N.3       1 MOL        -0.7094
-      9 H1          1.5833    0.3969   -0.6816 H         1 MOL         0.0436
-     10 H2          0.0018    0.0021    0.0036 H         1 MOL         0.0436
-     11 H3          0.0182   -2.2248   -1.0079 H         1 MOL         0.0436
-     12 H4          0.3134   -0.9934   -2.2419 H         1 MOL         0.0436
-     13 H5          3.3096   -2.1500    1.4158 H         1 MOL         0.0436
-     14 H6          3.6061   -0.9188    0.1814 H         1 MOL         0.0436
-     15 H7          3.6207   -3.1457   -0.8289 H         1 MOL         0.0436
-     16 H8          2.0382   -3.5396   -0.1440 H         1 MOL         0.0436
-     17 H9          0.8804    0.3157    2.3742 H         1 MOL         0.0314
-     18 H10         2.3268    0.8762    1.5063 H         1 MOL         0.0314
-     19 H11         2.4684   -0.3996    2.7299 H         1 MOL         0.0314
-     20 H12         2.1079   -4.1275   -2.4080 H         1 MOL         0.0314
-     21 H13         2.3657   -2.8939   -3.6615 H         1 MOL         0.0314
-     22 H14         0.7344   -3.1866   -3.0307 H         1 MOL         0.0314
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    7 1
-     3    2    8 1
-     4    3    4 1
-     5    3    7 1
-     6    4    8 1
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    1   10 1
-    11    2   11 1
-    12    2   12 1
-    13    3   13 1
-    14    3   14 1
-    15    4   15 1
-    16    4   16 1
-    17    5   17 1
-    18    5   18 1
-    19    5   19 1
-    20    6   20 1
-    21    6   21 1
-    22    6   22 1
diff --git a/mol2files_sybyl/mobley_4177472.mol2 b/mol2files_sybyl/mobley_4177472.mol2
deleted file mode 100644
index bee497d2..00000000
--- a/mol2files_sybyl/mobley_4177472.mol2
+++ /dev/null
@@ -1,59 +0,0 @@
-@<TRIPOS>MOLECULE
-234_trimethylpentane
-   26    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5868   -0.0105    0.9251 C.3       1 MOL        -0.0868
-      2 C2          1.4653    0.7007    2.1707 C.3       1 MOL        -0.0868
-      3 C3         -0.8922   -2.9279    3.2585 C.3       1 MOL        -0.0868
-      4 C4         -2.2367   -1.6119    4.8847 C.3       1 MOL        -0.0868
-      5 C5         -1.0991    0.9483    3.8637 C.3       1 MOL        -0.0870
-      6 C6          0.3137   -0.3124    2.1259 C.3       1 MOL        -0.0629
-      7 C7         -1.5111   -1.5510    3.5322 C.3       1 MOL        -0.0629
-      8 C8         -0.4557   -0.3968    3.4829 C.3       1 MOL        -0.0524
-      9 H1         -1.0653    0.9698    1.0134 H         1 MOL         0.0321
-     10 H2         -0.0009   -0.0082   -0.0010 H         1 MOL         0.0321
-     11 H3         -1.3697   -0.7652    0.8093 H         1 MOL         0.0321
-     12 H4          2.0955    0.5393    3.0515 H         1 MOL         0.0321
-     13 H5          1.1063    1.7342    2.1855 H         1 MOL         0.0321
-     14 H6          2.1011    0.5916    1.2849 H         1 MOL         0.0321
-     15 H7         -1.6300   -3.7249    3.4032 H         1 MOL         0.0321
-     16 H8         -0.5407   -3.0133    2.2263 H         1 MOL         0.0321
-     17 H9         -0.0493   -3.1231    3.9299 H         1 MOL         0.0321
-     18 H10        -2.8592   -0.7273    5.0474 H         1 MOL         0.0321
-     19 H11        -1.5248   -1.6916    5.7129 H         1 MOL         0.0321
-     20 H12        -2.9061   -2.4782    4.9309 H         1 MOL         0.0321
-     21 H13        -0.3883    1.7760    3.7959 H         1 MOL         0.0328
-     22 H14        -1.4496    0.9396    4.9004 H         1 MOL         0.0328
-     23 H15        -1.9551    1.1788    3.2217 H         1 MOL         0.0328
-     24 H16         0.7899   -1.2833    1.9456 H         1 MOL         0.0439
-     25 H17        -2.2752   -1.3704    2.7660 H         1 MOL         0.0439
-     26 H18         0.2961   -0.6158    4.2550 H         1 MOL         0.0408
-@<TRIPOS>BOND
-     1    1    6 1
-     2    2    6 1
-     3    3    7 1
-     4    4    7 1
-     5    5    8 1
-     6    6    8 1
-     7    7    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    3   17 1
-    17    4   18 1
-    18    4   19 1
-    19    4   20 1
-    20    5   21 1
-    21    5   22 1
-    22    5   23 1
-    23    6   24 1
-    24    7   25 1
-    25    8   26 1
diff --git a/mol2files_sybyl/mobley_4188615.mol2 b/mol2files_sybyl/mobley_4188615.mol2
deleted file mode 100644
index bd1d61c8..00000000
--- a/mol2files_sybyl/mobley_4188615.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-NN_dimethylbenzamide
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.7423   -1.1605   -0.1510 C.ar      1 MOL        -0.1149
-      2 C2          0.6920   -0.5509    0.5350 C.ar      1 MOL        -0.1351
-      3 C3          2.8148   -1.7042    0.5560 C.ar      1 MOL        -0.1351
-      4 C4          0.7142   -0.4848    1.9282 C.ar      1 MOL        -0.0966
-      5 C5          2.8370   -1.6382    1.9492 C.ar      1 MOL        -0.0966
-      6 C6          1.7866   -1.0286    2.6354 C.ar      1 MOL        -0.1304
-      7 C7          1.8097   -0.9593    4.0876 C.2       1 MOL         0.6705
-      8 C8          1.2309   -2.0171    6.2849 C.3       1 MOL         0.0844
-      9 C9          0.5966   -3.1554    4.1871 C.3       1 MOL         0.0844
-     10 N1          1.2327   -2.0070    4.8288 N.am      1 MOL        -0.4824
-     11 O1          2.3571    0.0291    4.5943 O.2       1 MOL        -0.5941
-     12 H1          1.7249   -1.2119   -1.2358 H         1 MOL         0.1346
-     13 H2         -0.1429   -0.1274   -0.0154 H         1 MOL         0.1365
-     14 H3          3.6322   -2.1796    0.0217 H         1 MOL         0.1365
-     15 H4         -0.1098   -0.0071    2.4522 H         1 MOL         0.1434
-     16 H5          3.6779   -2.0655    2.4897 H         1 MOL         0.1434
-     17 H6          0.1969   -1.9894    6.6344 H         1 MOL         0.0419
-     18 H7          1.7735   -1.1398    6.6437 H         1 MOL         0.0419
-     19 H8          1.7216   -2.9289    6.6316 H         1 MOL         0.0419
-     20 H9         -0.3336   -3.3802    4.7129 H         1 MOL         0.0419
-     21 H10         1.2754   -4.0094    4.2407 H         1 MOL         0.0419
-     22 H11         0.3893   -2.9064    3.1442 H         1 MOL         0.0419
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7   10 am
-     9    7   11 2
-    10    8   10 1
-    11    9   10 1
-    12    1   12 1
-    13    2   13 1
-    14    3   14 1
-    15    4   15 1
-    16    5   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22    9   22 1
diff --git a/mol2files_sybyl/mobley_4193752.mol2 b/mol2files_sybyl/mobley_4193752.mol2
deleted file mode 100644
index dcb76d1c..00000000
--- a/mol2files_sybyl/mobley_4193752.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-nitrobenzene
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0913
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1362
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1362
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0710
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0710
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1695
-      7 N1          1.8324   -0.9478    4.0993 N.pl3     1 MOL         0.3105
-      8 O1          0.8621   -0.4079    4.6840 O.3       1 MOL        -0.2054
-      9 O2          2.7865   -1.4631    4.7307 O.2       1 MOL        -0.2054
-     10 H1          1.8984   -1.0608   -1.1947 H         1 MOL         0.1443
-     11 H2          0.0006    0.0002   -0.0005 H         1 MOL         0.1484
-     12 H3          3.7658   -2.0678    0.0907 H         1 MOL         0.1484
-     13 H4         -0.0377    0.0565    2.4681 H         1 MOL         0.1672
-     14 H5          3.7420   -2.0193    2.5596 H         1 MOL         0.1672
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 1
-     9    7    9 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
diff --git a/mol2files_sybyl/mobley_4218209.mol2 b/mol2files_sybyl/mobley_4218209.mol2
deleted file mode 100644
index 8783cbd7..00000000
--- a/mol2files_sybyl/mobley_4218209.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-4_methoxyaniline
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1567
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1567
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1425
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1425
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL         0.1024
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.0833
-      7 C7          0.7085   -0.3130    4.6643 C.3       1 MOL         0.1186
-      8 N1          1.9052   -1.0664   -1.5150 N.pl3     1 MOL        -0.8142
-      9 O1          1.8316   -0.9373    4.0441 O.3       1 MOL        -0.3300
-     10 H1         -0.0063    0.0028    0.0096 H         1 MOL         0.1332
-     11 H2          3.7753   -2.0632    0.1079 H         1 MOL         0.1332
-     12 H3         -0.0358    0.0597    2.4747 H         1 MOL         0.1417
-     13 H4          3.7403   -2.0039    2.5735 H         1 MOL         0.1417
-     14 H5         -0.1097   -1.0325    4.7469 H         1 MOL         0.0408
-     15 H6          0.3931    0.5468    4.0679 H         1 MOL         0.0408
-     16 H7          0.9960    0.0246    5.6629 H         1 MOL         0.0408
-     17 H8          1.1739   -0.6115   -2.0231 H         1 MOL         0.3830
-     18 H9          2.5942   -1.6215   -1.9810 H         1 MOL         0.3830
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    8 1
-     8    6    9 1
-     9    7    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
diff --git a/mol2files_sybyl/mobley_4219614.mol2 b/mol2files_sybyl/mobley_4219614.mol2
deleted file mode 100644
index 5a295865..00000000
--- a/mol2files_sybyl/mobley_4219614.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-1234_tetrachlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1105
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1105
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL         0.0217
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL         0.0217
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.0227
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0227
-      7 Cl1         4.2213   -2.3250   -0.2916 Cl        1 MOL        -0.0556
-      8 Cl2        -0.5570    0.3473    2.7168 Cl        1 MOL        -0.0556
-      9 Cl3         4.2342   -2.2836    2.8980 Cl        1 MOL        -0.0380
-     10 Cl4         1.8178   -0.9320    4.4191 Cl        1 MOL        -0.0380
-     11 H1          1.8812   -1.0520   -1.1960 H         1 MOL         0.1597
-     12 H2          0.0078   -0.0054   -0.0174 H         1 MOL         0.1597
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    3    7 1
-     6    4    6 ar
-     7    4    8 1
-     8    5    6 ar
-     9    5    9 1
-    10    6   10 1
-    11    1   11 1
-    12    2   12 1
diff --git a/mol2files_sybyl/mobley_4252724.mol2 b/mol2files_sybyl/mobley_4252724.mol2
deleted file mode 100644
index 4265b73a..00000000
--- a/mol2files_sybyl/mobley_4252724.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-isobutylbenzene
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.3834    3.1744   -2.0958 C.ar      1 MOL        -0.1335
-      2 C2         -1.0115    2.9508   -1.9809 C.ar      1 MOL        -0.1291
-      3 C3         -3.2038    3.0685   -0.9726 C.ar      1 MOL        -0.1291
-      4 C4         -0.4598    2.6212   -0.7429 C.ar      1 MOL        -0.1280
-      5 C5         -2.6522    2.7391    0.2655 C.ar      1 MOL        -0.1280
-      6 C6         -1.2871    2.5197    0.3646 C.ar      1 MOL        -0.0637
-      7 C7         -2.0273    0.0017    1.8759 C.3       1 MOL        -0.0884
-      8 C8          0.3173   -0.0296    1.0009 C.3       1 MOL        -0.0884
-      9 C9         -0.6900    2.1628    1.7040 C.3       1 MOL        -0.0409
-     10 C10        -0.6434    0.6475    1.9816 C.3       1 MOL        -0.0599
-     11 H1         -2.8130    3.4308   -3.0598 H         1 MOL         0.1298
-     12 H2         -0.3728    3.0330   -2.8556 H         1 MOL         0.1296
-     13 H3         -4.2720    3.2426   -1.0623 H         1 MOL         0.1296
-     14 H4          0.6103    2.4486   -0.6630 H         1 MOL         0.1308
-     15 H5         -3.2990    2.6590    1.1352 H         1 MOL         0.1308
-     16 H6         -2.4722    0.1745    0.8900 H         1 MOL         0.0343
-     17 H7         -2.7109    0.3989    2.6327 H         1 MOL         0.0343
-     18 H8         -1.9626   -1.0806    2.0315 H         1 MOL         0.0343
-     19 H9          0.3859   -1.1039    1.2022 H         1 MOL         0.0343
-     20 H10        -0.0146    0.1006   -0.0349 H         1 MOL         0.0343
-     21 H11         1.3247    0.3905    1.0902 H         1 MOL         0.0343
-     22 H12         0.3182    2.5893    1.7889 H         1 MOL         0.0458
-     23 H13        -1.2868    2.6637    2.4783 H         1 MOL         0.0458
-     24 H14        -0.2628    0.4721    2.9960 H         1 MOL         0.0413
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    9 1
-     8    7   10 1
-     9    8   10 1
-    10    9   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    5   15 1
-    16    7   16 1
-    17    7   17 1
-    18    7   18 1
-    19    8   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
diff --git a/mol2files_sybyl/mobley_4287564.mol2 b/mol2files_sybyl/mobley_4287564.mol2
deleted file mode 100644
index a49fd263..00000000
--- a/mol2files_sybyl/mobley_4287564.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylpyridine
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2858   -0.0601    1.7333 C.ar      1 MOL        -0.0897
-      2 C2          0.1842   -0.4388    0.9739 C.ar      1 MOL        -0.2533
-      3 C3          1.4967   -0.6399    2.9793 C.ar      1 MOL        -0.2515
-      4 C4         -0.6697   -1.3939    1.5014 C.ar      1 MOL         0.3994
-      5 C5          0.5838   -1.5858    3.4172 C.ar      1 MOL         0.4120
-      6 C6          0.7795   -2.2284    4.7501 C.3       1 MOL        -0.1474
-      7 N1         -0.4976   -1.9792    2.7078 N.ar      1 MOL        -0.6678
-      8 H1          1.9786    0.6854    1.3544 H         1 MOL         0.1364
-      9 H2          0.0001   -0.0010   -0.0004 H         1 MOL         0.1424
-     10 H3          2.3525   -0.3531    3.5811 H         1 MOL         0.1410
-     11 H4         -1.5432   -1.7235    0.9483 H         1 MOL         0.0206
-     12 H5          1.5658   -1.7096    5.3111 H         1 MOL         0.0527
-     13 H6         -0.1443   -2.2054    5.3417 H         1 MOL         0.0527
-     14 H7          1.0640   -3.2831    4.6447 H         1 MOL         0.0527
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    7 ar
-     6    5    6 1
-     7    5    7 ar
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
diff --git a/mol2files_sybyl/mobley_4291494.mol2 b/mol2files_sybyl/mobley_4291494.mol2
deleted file mode 100644
index eacc71f8..00000000
--- a/mol2files_sybyl/mobley_4291494.mol2
+++ /dev/null
@@ -1,30 +0,0 @@
-@<TRIPOS>MOLECULE
-2_chloropyridine
-   11    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2858   -0.0601    1.7333 C.ar      1 MOL        -0.0856
-      2 C2          0.1842   -0.4388    0.9739 C.ar      1 MOL        -0.2475
-      3 C3          1.4967   -0.6399    2.9793 C.ar      1 MOL        -0.2356
-      4 C4         -0.6697   -1.3939    1.5014 C.ar      1 MOL         0.4075
-      5 C5          0.5838   -1.5858    3.4172 C.ar      1 MOL         0.4887
-      6 N1         -0.4976   -1.9792    2.7078 N.ar      1 MOL        -0.6544
-      7 Cl1         0.7643   -2.3528    4.9411 Cl        1 MOL        -0.1514
-      8 H1          1.9786    0.6854    1.3545 H         1 MOL         0.1438
-      9 H2          0.0004   -0.0005   -0.0002 H         1 MOL         0.1483
-     10 H3          2.3531   -0.3512    3.5799 H         1 MOL         0.1570
-     11 H4         -1.5429   -1.7240    0.9485 H         1 MOL         0.0291
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
diff --git a/mol2files_sybyl/mobley_430089.mol2 b/mol2files_sybyl/mobley_430089.mol2
deleted file mode 100644
index 56f5c94e..00000000
--- a/mol2files_sybyl/mobley_430089.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-pent_1_yne
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.8759   -3.3884    1.2010 C.1       1 MOL        -0.1629
-      2 C2          2.9022   -2.8462    0.7546 C.1       1 MOL        -0.1304
-      3 C3          0.7826   -0.0539   -0.7635 C.3       1 MOL        -0.0921
-      4 C4          1.7082   -2.1860    0.2094 C.3       1 MOL        -0.0099
-      5 C5          2.0200   -0.7558   -0.2268 C.3       1 MOL        -0.0747
-      6 H1          4.7397   -3.8690    1.5969 H         1 MOL         0.1629
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0336
-      8 H3          1.0295    0.9676   -1.0695 H         1 MOL         0.0336
-      9 H4          0.3788   -0.5810   -1.6337 H         1 MOL         0.0336
-     10 H5          1.3306   -2.7611   -0.6441 H         1 MOL         0.0573
-     11 H6          0.9162   -2.1790    0.9674 H         1 MOL         0.0573
-     12 H7          2.7962   -0.7595   -1.0020 H         1 MOL         0.0457
-     13 H8          2.4205   -0.1832    0.6189 H         1 MOL         0.0457
-@<TRIPOS>BOND
-     1    1    2 3
-     2    2    4 1
-     3    3    5 1
-     4    4    5 1
-     5    1    6 1
-     6    3    7 1
-     7    3    8 1
-     8    3    9 1
-     9    4   10 1
-    10    4   11 1
-    11    5   12 1
-    12    5   13 1
diff --git a/mol2files_sybyl/mobley_4305650.mol2 b/mol2files_sybyl/mobley_4305650.mol2
deleted file mode 100644
index d27cd92c..00000000
--- a/mol2files_sybyl/mobley_4305650.mol2
+++ /dev/null
@@ -1,25 +0,0 @@
-@<TRIPOS>MOLECULE
-propanenitrile
-    9     8     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8887   -1.3256    2.5142 C.1       1 MOL         0.2152
-      2 C2          0.5567   -0.7933    0.5092 C.3       1 MOL        -0.0909
-      3 C3          1.1376   -0.2768    1.8144 C.3       1 MOL        -0.0288
-      4 N1          2.4836   -2.1531    3.0688 N.1       1 MOL        -0.3745
-      5 H1         -0.1277   -1.6306    0.6846 H         1 MOL         0.0456
-      6 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0456
-      7 H3          1.3468   -1.1415   -0.1649 H         1 MOL         0.0456
-      8 H4          0.3272    0.0882    2.4548 H         1 MOL         0.0711
-      9 H5          1.7952    0.5749    1.6085 H         1 MOL         0.0711
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    4 3
-     3    2    3 1
-     4    2    5 1
-     5    2    6 1
-     6    2    7 1
-     7    3    8 1
-     8    3    9 1
diff --git a/mol2files_sybyl/mobley_4338603.mol2 b/mol2files_sybyl/mobley_4338603.mol2
deleted file mode 100644
index c07d682f..00000000
--- a/mol2files_sybyl/mobley_4338603.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-6-chlorouracil
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.8880   -0.5310    2.6100 C.2       1 MOL        -0.3036
-      2 C2         -1.1990    0.0980    1.6560 C.2       1 MOL         0.1899
-      3 C3         -1.8930   -2.0150    2.6190 C.2       1 MOL         0.7167
-      4 C4         -0.4360   -1.9430    0.6060 C.2       1 MOL         0.8121
-      5 N1         -0.4960   -0.5590    0.6870 N.am      1 MOL        -0.4759
-      6 N2         -1.1560   -2.6100    1.6030 N.am      1 MOL        -0.5846
-      7 O1         -2.5130   -2.6340    3.4790 O.2       1 MOL        -0.5962
-      8 O2          0.1980   -2.5370   -0.2670 O.2       1 MOL        -0.6259
-      9 Cl1        -1.1160    1.8050    1.5380 Cl        1 MOL        -0.0472
-     10 H1         -2.4440   -0.0110    3.3800 H         1 MOL         0.1927
-     11 H2          0.0040   -0.0110   -0.0060 H         1 MOL         0.3637
-     12 H3         -1.1380   -3.6250    1.5810 H         1 MOL         0.3584
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    5 1
-     4    2    9 1
-     5    3    6 am
-     6    3    7 2
-     7    4    5 am
-     8    4    6 am
-     9    4    8 2
-    10    1   10 1
-    11    5   11 1
-    12    6   12 1
diff --git a/mol2files_sybyl/mobley_4364398.mol2 b/mol2files_sybyl/mobley_4364398.mol2
deleted file mode 100644
index fff9058a..00000000
--- a/mol2files_sybyl/mobley_4364398.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-iodomethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6296    0.7327   -0.5136 C.3       1 MOL         0.0396
-      2 I1         -1.8760    1.7539    0.8514 I         1 MOL        -0.2438
-      3 H1          0.0296    1.4277   -1.0423 H         1 MOL         0.0681
-      4 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0681
-      5 H3         -1.2215    0.1989   -1.2630 H         1 MOL         0.0681
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_4371692.mol2 b/mol2files_sybyl/mobley_4371692.mol2
deleted file mode 100644
index f02a24e2..00000000
--- a/mol2files_sybyl/mobley_4371692.mol2
+++ /dev/null
@@ -1,64 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_051
-   27    29     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          7.9760   -1.3270    3.4160 C.ar      1 MOL        -0.1150
-      2 C2          7.5680   -0.1080    3.9520 C.ar      1 MOL        -0.1200
-      3 C3          7.1380   -2.0250    2.5460 C.ar      1 MOL        -0.0870
-      4 C4          6.3200    0.4200    3.6200 C.ar      1 MOL        -0.0830
-      5 C5          1.5910   -1.8480   -0.2620 C.ar      1 MOL        -0.1500
-      6 C6          1.1830   -0.6280    0.2740 C.ar      1 MOL        -0.1050
-      7 C7          5.8840   -1.5000    2.2100 C.ar      1 MOL        -0.1236
-      8 C8          5.4760   -0.2770    2.7470 C.ar      1 MOL        -0.1296
-      9 C9          3.6840   -1.6790    0.9430 C.ar      1 MOL        -0.1866
-     10 C10         3.2750   -0.4560    1.4790 C.ar      1 MOL        -0.1846
-     11 C11         2.8390   -2.3760    0.0700 C.ar      1 MOL         0.1896
-     12 C12         2.0210    0.0690    1.1430 C.ar      1 MOL         0.1521
-     13 C13         5.0030   -2.2450    1.2880 C.2       1 MOL         0.6023
-     14 C14         4.1560    0.2890    2.4010 C.2       1 MOL         0.6003
-     15 N1          3.1830   -3.6170   -0.5120 N.pl3     1 MOL        -0.8342
-     16 O1          5.3960   -3.3140    0.8380 O.2       1 MOL        -0.5561
-     17 O2          3.8200    1.3630    2.8860 O.2       1 MOL        -0.5621
-     18 O3          1.5620    1.2570    1.6320 O.3       1 MOL        -0.5041
-     19 H1          8.9480   -1.7360    3.6770 H         1 MOL         0.1410
-     20 H2          8.2220    0.4330    4.6300 H         1 MOL         0.1410
-     21 H3          7.4810   -2.9740    2.1440 H         1 MOL         0.1570
-     22 H4          6.0260    1.3730    4.0520 H         1 MOL         0.1580
-     23 H5          0.9250   -2.3790   -0.9380 H         1 MOL         0.1430
-     24 H6          0.2090   -0.2270    0.0080 H         1 MOL         0.1590
-     25 H7          2.5150   -4.0840   -1.0890 H         1 MOL         0.4198
-     26 H8          4.0490   -4.0470   -0.2600 H         1 MOL         0.4198
-     27 H9          2.2220    1.6520    2.2220 H         1 MOL         0.4570
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    7 ar
-     5    4    8 ar
-     6    5    6 ar
-     7    5   11 ar
-     8    6   12 ar
-     9    7    8 ar
-    10    7   13 1
-    11    8   14 1
-    12    9   10 ar
-    13    9   11 ar
-    14    9   13 1
-    15   10   12 ar
-    16   10   14 1
-    17   11   15 1
-    18   12   18 1
-    19   13   16 2
-    20   14   17 2
-    21    1   19 1
-    22    2   20 1
-    23    3   21 1
-    24    4   22 1
-    25    5   23 1
-    26    6   24 1
-    27   15   25 1
-    28   15   26 1
-    29   18   27 1
diff --git a/mol2files_sybyl/mobley_4395315.mol2 b/mol2files_sybyl/mobley_4395315.mol2
deleted file mode 100644
index d561e163..00000000
--- a/mol2files_sybyl/mobley_4395315.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-4_chloro_3_methylphenol
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1546
-      2 C2          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.0872
-      3 C3          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.2101
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.0164
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL         0.1302
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0226
-      7 C7          4.0628   -2.1788    2.7538 C.3       1 MOL        -0.0656
-      8 O1          1.9045   -1.0658   -1.4657 O.3       1 MOL        -0.4960
-      9 Cl1         1.7922   -0.9096    4.4076 Cl        1 MOL        -0.0975
-     10 H1         -0.0033    0.0018    0.0052 H         1 MOL         0.1555
-     11 H2         -0.0408    0.0622    2.4654 H         1 MOL         0.1494
-     12 H3          3.7683   -2.0604    0.0935 H         1 MOL         0.1380
-     13 H4          4.5643   -1.4241    3.3699 H         1 MOL         0.0519
-     14 H5          3.7215   -2.9924    3.4049 H         1 MOL         0.0519
-     15 H6          4.7958   -2.6093    2.0609 H         1 MOL         0.0519
-     16 H7          2.6748   -1.5862   -1.7584 H         1 MOL         0.4212
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    5 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    5 ar
-     6    4    6 ar
-     7    4    7 1
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
diff --git a/mol2files_sybyl/mobley_4434915.mol2 b/mol2files_sybyl/mobley_4434915.mol2
deleted file mode 100644
index c79bedf9..00000000
--- a/mol2files_sybyl/mobley_4434915.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-chloromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6360    0.7003   -0.5458 C.3       1 MOL         0.0175
-      2 Cl1        -1.6890    1.5373    0.6002 Cl        1 MOL        -0.1907
-      3 H1         -0.0178    1.4356   -1.0654 H         1 MOL         0.0577
-      4 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0577
-      5 H3         -1.2522    0.1578   -1.2661 H         1 MOL         0.0577
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_4463913.mol2 b/mol2files_sybyl/mobley_4463913.mol2
deleted file mode 100644
index 31da72c0..00000000
--- a/mol2files_sybyl/mobley_4463913.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-11_diacetoxyethane
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2722   -1.7662    0.3115 C.2       1 MOL         0.6421
-      2 C2          3.3155   -5.0351   -1.2938 C.2       1 MOL         0.6421
-      3 C3          0.9939   -0.3188    0.5828 C.3       1 MOL        -0.1472
-      4 C4          4.6475   -5.3297   -0.6734 C.3       1 MOL        -0.1472
-      5 C5          1.7139   -3.2985   -2.9814 C.3       1 MOL        -0.1125
-      6 C6          1.6576   -3.3147   -1.4605 C.3       1 MOL         0.3525
-      7 O1          1.3720   -2.6196    1.1826 O.2       1 MOL        -0.5299
-      8 O2          2.7000   -5.8231   -1.9985 O.2       1 MOL        -0.5299
-      9 O3          1.3893   -1.9629   -1.0325 O.3       1 MOL        -0.4481
-     10 O4          2.9237   -3.7758   -0.9490 O.3       1 MOL        -0.4481
-     11 H1          1.8164    0.2941    0.2051 H         1 MOL         0.0764
-     12 H2          0.0501   -0.0287    0.1141 H         1 MOL         0.0764
-     13 H3          0.9104   -0.1617    1.6620 H         1 MOL         0.0764
-     14 H4          5.3951   -4.6269   -1.0495 H         1 MOL         0.0764
-     15 H5          4.5719   -5.2669    0.4150 H         1 MOL         0.0764
-     16 H6          4.9563   -6.3439   -0.9423 H         1 MOL         0.0764
-     17 H7          0.7813   -2.9094   -3.4023 H         1 MOL         0.0601
-     18 H8          1.8995   -4.2984   -3.3849 H         1 MOL         0.0601
-     19 H9          2.5261   -2.6496   -3.3284 H         1 MOL         0.0601
-     20 H10         0.8356   -3.9590   -1.1226 H         1 MOL         0.0877
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    7 2
-     3    1    9 1
-     4    2    4 1
-     5    2    8 2
-     6    2   10 1
-     7    5    6 1
-     8    6    9 1
-     9    6   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
diff --git a/mol2files_sybyl/mobley_4465023.mol2 b/mol2files_sybyl/mobley_4465023.mol2
deleted file mode 100644
index d7d3f010..00000000
--- a/mol2files_sybyl/mobley_4465023.mol2
+++ /dev/null
@@ -1,19 +0,0 @@
-@<TRIPOS>MOLECULE
-Z_12_dichloroethene
-    6     5     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.0175   -0.6856   -0.1987 C.2       1 MOL        -0.0745
-      2 C2          0.7545   -0.5145   -0.5799 C.2       1 MOL        -0.0745
-      3 Cl1         2.6207   -0.0983    1.2927 Cl        1 MOL        -0.0862
-      4 Cl2        -0.3985    0.3104    0.3811 Cl        1 MOL        -0.0862
-      5 H1          2.7721   -1.2008   -0.7782 H         1 MOL         0.1607
-      6 H2          0.3385   -0.8711   -1.5127 H         1 MOL         0.1607
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    1    5 1
-     5    2    6 1
diff --git a/mol2files_sybyl/mobley_4479135.mol2 b/mol2files_sybyl/mobley_4479135.mol2
deleted file mode 100644
index 2bcfeeef..00000000
--- a/mol2files_sybyl/mobley_4479135.mol2
+++ /dev/null
@@ -1,61 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_020
-   26    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          4.8470    0.6380    6.4600 C.ar      1 MOL        -0.1270
-      2 C2          1.6970   -1.2030   -0.1610 C.ar      1 MOL        -0.1270
-      3 C3          5.1380   -0.4100    5.5870 C.ar      1 MOL        -0.1330
-      4 C4          3.5410    1.1150    6.5670 C.ar      1 MOL        -0.1330
-      5 C5          1.7310    0.0210    0.5070 C.ar      1 MOL        -0.1330
-      6 C6          1.6820   -2.3940    0.5660 C.ar      1 MOL        -0.1330
-      7 C7          4.1220   -0.9820    4.8210 C.ar      1 MOL        -0.1170
-      8 C8          2.5250    0.5430    5.8010 C.ar      1 MOL        -0.1170
-      9 C9          1.7500    0.0540    1.9010 C.ar      1 MOL        -0.1170
-     10 C10         1.7010   -2.3600    1.9600 C.ar      1 MOL        -0.1170
-     11 C11         2.8150   -0.5050    4.9280 C.ar      1 MOL        -0.0558
-     12 C12         1.7350   -1.1360    2.6280 C.ar      1 MOL        -0.0558
-     13 C13         0.6930   -1.6770    4.7550 C.2       1 MOL        -0.2010
-     14 C14         1.7560   -1.1010    4.1290 C.2       1 MOL        -0.0094
-     15 H1          5.6380    1.0830    7.0570 H         1 MOL         0.1310
-     16 H2          1.6810   -1.2290   -1.2460 H         1 MOL         0.1310
-     17 H3          6.1550   -0.7820    5.5050 H         1 MOL         0.1315
-     18 H4          3.3140    1.9310    7.2470 H         1 MOL         0.1315
-     19 H5          1.7420    0.9480   -0.0580 H         1 MOL         0.1315
-     20 H6          1.6540   -3.3470    0.0460 H         1 MOL         0.1315
-     21 H7          4.3640   -1.7980    4.1450 H         1 MOL         0.1375
-     22 H8          1.5110    0.9260    5.8950 H         1 MOL         0.1375
-     23 H9          1.7770    1.0160    2.4080 H         1 MOL         0.1375
-     24 H10         1.6880   -3.2970    2.5120 H         1 MOL         0.1375
-     25 H11        -0.1140   -2.1290    4.1860 H         1 MOL         0.1190
-     26 H12         0.5890   -1.7170    5.8360 H         1 MOL         0.1190
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    2    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7   11 ar
-    10    8   11 ar
-    11    9   12 ar
-    12   10   12 ar
-    13   11   14 1
-    14   12   14 1
-    15   13   14 2
-    16    1   15 1
-    17    2   16 1
-    18    3   17 1
-    19    4   18 1
-    20    5   19 1
-    21    6   20 1
-    22    7   21 1
-    23    8   22 1
-    24    9   23 1
-    25   10   24 1
-    26   13   25 1
-    27   13   26 1
diff --git a/mol2files_sybyl/mobley_4483973.mol2 b/mol2files_sybyl/mobley_4483973.mol2
deleted file mode 100644
index 55e6cda1..00000000
--- a/mol2files_sybyl/mobley_4483973.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-fluorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1451
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1054
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1054
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1657
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1657
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1247
-      7 F1          1.8348   -0.9470    4.0190 F         1 MOL        -0.1431
-      8 H1          1.8980   -1.0610   -1.1947 H         1 MOL         0.1361
-      9 H2          0.0001    0.0000   -0.0001 H         1 MOL         0.1368
-     10 H3          3.7659   -2.0677    0.0907 H         1 MOL         0.1368
-     11 H4         -0.0297    0.0544    2.4801 H         1 MOL         0.1479
-     12 H5          3.7358   -2.0136    2.5709 H         1 MOL         0.1479
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
diff --git a/mol2files_sybyl/mobley_4494568.mol2 b/mol2files_sybyl/mobley_4494568.mol2
deleted file mode 100644
index 2ebd714b..00000000
--- a/mol2files_sybyl/mobley_4494568.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-4_bromotoluene
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1323
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1323
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.0994
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.0994
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.0527
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0321
-      7 C7          1.9078   -1.0696   -1.5956 C.3       1 MOL        -0.0644
-      8 Br1         1.8251   -0.9242    4.5729 Br        1 MOL        -0.0921
-      9 H1         -0.0047    0.0033    0.0082 H         1 MOL         0.1370
-     10 H2          3.7740   -2.0640    0.1072 H         1 MOL         0.1370
-     11 H3         -0.0409    0.0616    2.4658 H         1 MOL         0.1454
-     12 H4          3.7452   -2.0071    2.5639 H         1 MOL         0.1454
-     13 H5          2.1041   -2.0887   -1.9510 H         1 MOL         0.0467
-     14 H6          0.9512   -0.7330   -2.0161 H         1 MOL         0.0467
-     15 H7          2.6831   -0.4052   -1.9993 H         1 MOL         0.0467
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
diff --git a/mol2files_sybyl/mobley_4506634.mol2 b/mol2files_sybyl/mobley_4506634.mol2
deleted file mode 100644
index 8457b902..00000000
--- a/mol2files_sybyl/mobley_4506634.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-halothane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0000   -0.0000    0.0000 C.3       1 MOL         0.0304
-      2 C2         -0.3426   -0.5418   -1.3672 C.3       1 MOL         0.6539
-      3 F1         -0.0822   -1.8677   -1.4374 F         1 MOL        -0.2238
-      4 F2         -1.6449   -0.3642   -1.6762 F         1 MOL        -0.2238
-      5 F3          0.3956    0.0568   -2.3291 F         1 MOL        -0.2238
-      6 Cl1        -0.9657   -0.7876    1.2616 Cl        1 MOL        -0.0824
-      7 Br1        -0.3208    1.9193    0.0594 Br        1 MOL        -0.0636
-      8 H1          1.0583   -0.1464    0.2314 H         1 MOL         0.1332
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    6 1
-     3    1    7 1
-     4    2    3 1
-     5    2    4 1
-     6    2    5 1
-     7    1    8 1
diff --git a/mol2files_sybyl/mobley_4553008.mol2 b/mol2files_sybyl/mobley_4553008.mol2
deleted file mode 100644
index 64edc8b1..00000000
--- a/mol2files_sybyl/mobley_4553008.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-14_dichlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1164
-      2 C2          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1164
-      3 C3          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1164
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1164
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL         0.0157
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.0157
-      7 Cl1         1.9097   -1.0742   -1.8253 Cl        1 MOL        -0.0875
-      8 Cl2         1.8268   -0.9287    4.4038 Cl        1 MOL        -0.0875
-      9 H1         -0.0071    0.0040    0.0122 H         1 MOL         0.1524
-     10 H2         -0.0396    0.0615    2.4676 H         1 MOL         0.1524
-     11 H3          3.7761   -2.0645    0.1109 H         1 MOL         0.1524
-     12 H4          3.7434   -2.0071    2.5663 H         1 MOL         0.1524
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    5 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
diff --git a/mol2files_sybyl/mobley_4561957.mol2 b/mol2files_sybyl/mobley_4561957.mol2
deleted file mode 100644
index a83d68d1..00000000
--- a/mol2files_sybyl/mobley_4561957.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-23_dimethylbutane
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.5108   -0.7952    0.5544 C.3       1 MOL        -0.0865
-      2 C2          0.2493    0.5315    2.6603 C.3       1 MOL        -0.0865
-      3 C3          1.2273   -2.3856    3.1709 C.3       1 MOL        -0.0865
-      4 C4          3.2006   -1.8542    1.7262 C.3       1 MOL        -0.0865
-      5 C5          1.2455   -0.2135    1.7653 C.3       1 MOL        -0.0612
-      6 C6          2.0681   -1.2569    2.5683 C.3       1 MOL        -0.0612
-      7 H1         -0.2471   -1.5264    0.8518 H         1 MOL         0.0322
-      8 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0322
-      9 H3          1.2025   -1.2797   -0.1406 H         1 MOL         0.0322
-     10 H4         -0.2113    1.3612    2.1127 H         1 MOL         0.0322
-     11 H5         -0.5571   -0.1227    3.0058 H         1 MOL         0.0322
-     12 H6          0.7505    0.9525    3.5379 H         1 MOL         0.0322
-     13 H7          0.4483   -1.9966    3.8329 H         1 MOL         0.0322
-     14 H8          0.7494   -2.9943    2.3969 H         1 MOL         0.0322
-     15 H9          1.8574   -3.0526    3.7703 H         1 MOL         0.0322
-     16 H10         2.8192   -2.4901    0.9210 H         1 MOL         0.0322
-     17 H11         3.8574   -2.4706    2.3500 H         1 MOL         0.0322
-     18 H12         3.8143   -1.0649    1.2798 H         1 MOL         0.0322
-     19 H13         1.9519    0.5380    1.3867 H         1 MOL         0.0413
-     20 H14         2.5440   -0.7248    3.4034 H         1 MOL         0.0413
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    5 1
-     3    3    6 1
-     4    4    6 1
-     5    5    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    6   20 1
diff --git a/mol2files_sybyl/mobley_4584540.mol2 b/mol2files_sybyl/mobley_4584540.mol2
deleted file mode 100644
index 8201ed56..00000000
--- a/mol2files_sybyl/mobley_4584540.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-26_dimethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2858   -0.0601    1.7333 C.ar      1 MOL        -0.0866
-      2 C2          0.1842   -0.4388    0.9739 C.ar      1 MOL        -0.2575
-      3 C3          1.4967   -0.6399    2.9793 C.ar      1 MOL        -0.2575
-      4 C4         -0.6697   -1.3939    1.5014 C.ar      1 MOL         0.4180
-      5 C5          0.5838   -1.5858    3.4172 C.ar      1 MOL         0.4180
-      6 C6         -1.8619   -1.8242    0.7136 C.3       1 MOL        -0.1470
-      7 C7          0.7787   -2.2290    4.7496 C.3       1 MOL        -0.1470
-      8 N1         -0.4976   -1.9792    2.7078 N.ar      1 MOL        -0.6703
-      9 H1          1.9786    0.6854    1.3546 H         1 MOL         0.1356
-     10 H2          0.0088    0.0056    0.0001 H         1 MOL         0.1407
-     11 H3          2.3522   -0.3533    3.5816 H         1 MOL         0.1407
-     12 H4         -2.2340   -2.7879    1.0815 H         1 MOL         0.0522
-     13 H5         -2.6723   -1.0876    0.7844 H         1 MOL         0.0522
-     14 H6         -1.6183   -1.9280   -0.3514 H         1 MOL         0.0522
-     15 H7          1.5650   -1.7109    5.3115 H         1 MOL         0.0522
-     16 H8         -0.1454   -2.2060    5.3411 H         1 MOL         0.0522
-     17 H9          1.0628   -3.2839    4.6440 H         1 MOL         0.0522
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 1
-     6    4    8 ar
-     7    5    7 1
-     8    5    8 ar
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_4587267.mol2 b/mol2files_sybyl/mobley_4587267.mol2
deleted file mode 100644
index 4dc08fea..00000000
--- a/mol2files_sybyl/mobley_4587267.mol2
+++ /dev/null
@@ -1,59 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_001
-   26    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2790   -0.8740    1.4860 C.3       1 MOL         0.1159
-      2 C2          1.2290   -1.5520   -3.1280 C.3       1 MOL         0.1159
-      3 C3          1.1630   -1.7450    0.5960 C.3       1 MOL         0.0796
-      4 C4          0.1590   -0.9170   -2.2410 C.3       1 MOL         0.0796
-      5 C5          0.3820   -2.6670   -0.3630 C.3       1 MOL         0.1366
-      6 C6         -0.5630   -1.9130   -1.3130 C.3       1 MOL         0.1366
-      7 O1          1.1140   -0.0980    2.3410 O.3       1 MOL        -0.6048
-      8 O2          1.8050   -0.5580   -3.9730 O.3       1 MOL        -0.6048
-      9 O3          1.9500   -2.5690    1.4650 O.3       1 MOL        -0.6118
-     10 O4         -0.8140   -0.3300   -3.1140 O.3       1 MOL        -0.6118
-     11 O5         -0.3830   -3.6070    0.3910 O.3       1 MOL        -0.5868
-     12 O6         -1.2830   -2.8640   -2.0960 O.3       1 MOL        -0.5868
-     13 H1         -0.3750   -1.4760    2.1210 H         1 MOL         0.0527
-     14 H2         -0.3240   -0.1790    0.8930 H         1 MOL         0.0527
-     15 H3          0.8020   -2.3180   -3.7830 H         1 MOL         0.0527
-     16 H4          2.0390   -1.9980   -2.5460 H         1 MOL         0.0527
-     17 H5          1.8700   -1.1170    0.0430 H         1 MOL         0.0577
-     18 H6          0.5920   -0.0920   -1.6640 H         1 MOL         0.0577
-     19 H7          1.1120   -3.2400   -0.9460 H         1 MOL         0.0587
-     20 H8         -1.3020   -1.3530   -0.7280 H         1 MOL         0.0587
-     21 H9          0.5230    0.4410    2.8890 H         1 MOL         0.4135
-     22 H10         2.4730   -1.0080   -4.5130 H         1 MOL         0.4135
-     23 H11         2.4680   -1.9620    2.0130 H         1 MOL         0.4190
-     24 H12        -1.4840    0.0680   -2.5400 H         1 MOL         0.4190
-     25 H13         0.2510   -4.1160    0.9200 H         1 MOL         0.4175
-     26 H14        -1.9210   -2.3590   -2.6230 H         1 MOL         0.4175
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    7 1
-     3    2    4 1
-     4    2    8 1
-     5    3    5 1
-     6    3    9 1
-     7    4    6 1
-     8    4   10 1
-     9    5    6 1
-    10    5   11 1
-    11    6   12 1
-    12    1   13 1
-    13    1   14 1
-    14    2   15 1
-    15    2   16 1
-    16    3   17 1
-    17    4   18 1
-    18    5   19 1
-    19    6   20 1
-    20    7   21 1
-    21    8   22 1
-    22    9   23 1
-    23   10   24 1
-    24   11   25 1
-    25   12   26 1
diff --git a/mol2files_sybyl/mobley_4603202.mol2 b/mol2files_sybyl/mobley_4603202.mol2
deleted file mode 100644
index c1294d8b..00000000
--- a/mol2files_sybyl/mobley_4603202.mol2
+++ /dev/null
@@ -1,37 +0,0 @@
-@<TRIPOS>MOLECULE
-clet2o.xyz	      0.0000000
-   15    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.3159    1.4220    0.0000 C.3       1 MOL         0.1359
-      2 C2          4.3805    2.5585    0.0001 C.3       1 MOL         0.1358
-      3 C3          1.7922    0.0000    0.0000 C.3       1 MOL         0.0478
-      4 C4          5.8622    2.2407   -0.0000 C.3       1 MOL         0.0478
-      5 O1          3.7106    1.3319   -0.0000 O.3       1 MOL        -0.4275
-      6 Cl1         0.0000    0.0000    0.0000 Cl        1 MOL        -0.1965
-      7 Cl2         6.8204    3.7553    0.0002 Cl        1 MOL        -0.1965
-      8 H1          1.9647    1.9529   -0.8815 H         1 MOL         0.0379
-      9 H2          1.9647    1.9529    0.8815 H         1 MOL         0.0379
-     10 H3          4.1196    3.1393   -0.8813 H         1 MOL         0.0379
-     11 H4          4.1197    3.1390    0.8817 H         1 MOL         0.0379
-     12 H5          2.1148   -0.5310   -0.8815 H         1 MOL         0.0754
-     13 H6          2.1148   -0.5310    0.8815 H         1 MOL         0.0754
-     14 H7          6.1384    1.6844   -0.8817 H         1 MOL         0.0754
-     15 H8          6.1385    1.6840    0.8814 H         1 MOL         0.0754
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    5 1
-     3    2    4 1
-     4    2    5 1
-     5    3    6 1
-     6    4    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
diff --git a/mol2files_sybyl/mobley_4609460.mol2 b/mol2files_sybyl/mobley_4609460.mol2
deleted file mode 100644
index c51a0b5c..00000000
--- a/mol2files_sybyl/mobley_4609460.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-ethyl
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL        -0.0384
-      2 C2          2.8780   -1.6520    2.0020 C.ar      1 MOL        -0.0295
-      3 C3          0.8070   -0.4630    0.5610 C.ar      1 MOL        -0.1763
-      4 C4          1.8000   -1.0790    2.6760 C.ar      1 MOL        -0.2346
-      5 C5          2.9210   -1.6310    0.6080 C.ar      1 MOL        -0.1739
-      6 C6          0.7640   -0.4840    1.9550 C.ar      1 MOL         0.1582
-      7 C7          4.0460   -2.2280   -0.0940 C.2       1 MOL         0.6520
-      8 C8          6.9980   -3.8980    1.3190 C.3       1 MOL        -0.1007
-      9 C9          6.1160   -3.3760    0.2050 C.3       1 MOL         0.1405
-     10 O1          4.1680   -2.2560   -1.3250 O.2       1 MOL        -0.5499
-     11 O2         -0.2890    0.0740    2.6120 O.3       1 MOL        -0.4905
-     12 O3          4.9580   -2.7580    0.7770 O.3       1 MOL        -0.4449
-     13 H1          1.9090   -1.0150   -1.1990 H         1 MOL         0.1616
-     14 H2          3.6800   -2.1130    2.5730 H         1 MOL         0.1565
-     15 H3          0.0030   -0.0010   -0.0060 H         1 MOL         0.1576
-     16 H4          1.7710   -1.0990    3.7620 H         1 MOL         0.1405
-     17 H5          7.3240   -3.0830    1.9720 H         1 MOL         0.0473
-     18 H6          6.4630   -4.6400    1.9200 H         1 MOL         0.0474
-     19 H7          7.8820   -4.3970    0.9090 H         1 MOL         0.0475
-     20 H8          5.7930   -4.1960   -0.4440 H         1 MOL         0.0528
-     21 H9          6.6520   -2.6340   -0.3940 H         1 MOL         0.0525
-     22 H10        -0.1750   -0.0190    3.5710 H         1 MOL         0.4243
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   11 1
-     9    7   10 2
-    10    7   12 1
-    11    8    9 1
-    12    9   12 1
-    13    1   13 1
-    14    2   14 1
-    15    3   15 1
-    16    4   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22   11   22 1
diff --git a/mol2files_sybyl/mobley_4613090.mol2 b/mol2files_sybyl/mobley_4613090.mol2
deleted file mode 100644
index 89eaf137..00000000
--- a/mol2files_sybyl/mobley_4613090.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_021
-   22    23     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          4.8260    0.3920    6.2160 C.ar      1 MOL        -0.1200
-      2 C2          4.8940   -0.8690    5.6230 C.ar      1 MOL        -0.1280
-      3 C3          3.6490    1.1360    6.1390 C.ar      1 MOL        -0.1280
-      4 C4          3.7850   -1.3850    4.9520 C.ar      1 MOL        -0.1135
-      5 C5          2.5400    0.6210    5.4690 C.ar      1 MOL        -0.1135
-      6 C6          2.1630   -1.4950    0.6430 C.2       1 MOL         0.2912
-      7 C7          2.3250   -1.9620    1.9260 C.2       1 MOL        -0.2616
-      8 C8          1.0110   -0.1940    1.8710 C.2       1 MOL         0.3944
-      9 C9          2.6080   -0.6400    4.8750 C.ar      1 MOL        -0.1183
-     10 C10         1.4220   -1.1910    4.1580 C.3       1 MOL         0.0886
-     11 N1          1.3450   -0.3940    0.6160 N.2       1 MOL        -0.6680
-     12 N2          1.5810   -1.1180    2.7020 N.pl3     1 MOL        -0.2079
-     13 H1          5.6890    0.7930    6.7390 H         1 MOL         0.1350
-     14 H2          5.8100   -1.4490    5.6830 H         1 MOL         0.1355
-     15 H3          3.5950    2.1170    6.6020 H         1 MOL         0.1355
-     16 H4          3.8470   -2.3670    4.4920 H         1 MOL         0.1350
-     17 H5          1.6270    1.2080    5.4140 H         1 MOL         0.1350
-     18 H6          2.5950   -1.8960   -0.2620 H         1 MOL         0.0411
-     19 H7          2.8840   -2.7910    2.3380 H         1 MOL         0.1740
-     20 H8          0.3670    0.5950    2.2360 H         1 MOL         0.0601
-     21 H9          1.2370   -2.2440    4.4210 H         1 MOL         0.0667
-     22 H10         0.4980   -0.6500    4.4190 H         1 MOL         0.0667
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    9 ar
-     6    5    9 ar
-     7    6    7 2
-     8    6   11 1
-     9    7   12 1
-    10    8   11 2
-    11    8   12 1
-    12    9   10 1
-    13   10   12 1
-    14    1   13 1
-    15    2   14 1
-    16    3   15 1
-    17    4   16 1
-    18    5   17 1
-    19    6   18 1
-    20    7   19 1
-    21    8   20 1
-    22   10   21 1
-    23   10   22 1
diff --git a/mol2files_sybyl/mobley_4620651.mol2 b/mol2files_sybyl/mobley_4620651.mol2
deleted file mode 100644
index 46126830..00000000
--- a/mol2files_sybyl/mobley_4620651.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_cyclopropanecarboxylate
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.5829    0.1981    0.8839 C.2       1 MOL         0.6573
-      2 C2          0.4281    1.7842    0.8223 C.3       1 MOL        -0.1043
-      3 C3          0.8600    0.5025    0.1723 C.3       1 MOL        -0.1043
-      4 C4         -0.5664    0.9397    0.0948 C.3       1 MOL        -0.1904
-      5 C5         -3.6988    0.3438    1.9201 C.3       1 MOL         0.1282
-      6 O1         -1.4126   -0.9670    1.2135 O.2       1 MOL        -0.5380
-      7 O2         -2.6640    0.9772    1.1610 O.3       1 MOL        -0.4361
-      8 H1          0.3660    1.8080    1.9034 H         1 MOL         0.0817
-      9 H2          0.7611    2.7120    0.3730 H         1 MOL         0.0817
-     10 H3          1.4825    0.5708   -0.7115 H         1 MOL         0.0817
-     11 H4          1.0904   -0.3362    0.8179 H         1 MOL         0.0817
-     12 H5         -0.9279    1.2992   -0.8562 H         1 MOL         0.1111
-     13 H6         -4.6721    0.5967    1.4926 H         1 MOL         0.0499
-     14 H7         -3.6470    0.6791    2.9590 H         1 MOL         0.0499
-     15 H8         -3.5564   -0.7388    1.8811 H         1 MOL         0.0499
-@<TRIPOS>BOND
-     1    1    4 1
-     2    1    6 2
-     3    1    7 1
-     4    2    3 1
-     5    2    4 1
-     6    3    4 1
-     7    5    7 1
-     8    2    8 1
-     9    2    9 1
-    10    3   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    5   14 1
-    15    5   15 1
diff --git a/mol2files_sybyl/mobley_4678740.mol2 b/mol2files_sybyl/mobley_4678740.mol2
deleted file mode 100644
index 97296822..00000000
--- a/mol2files_sybyl/mobley_4678740.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-cf32ben.xyz	      0.0000000
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.4013    2.3973   -0.0000 C.ar      1 MOL        -0.1366
-      2 C2          2.0925    1.1897    0.0000 C.ar      1 MOL        -0.0491
-      3 C3          0.0222    2.4049   -0.0000 C.ar      1 MOL        -0.0525
-      4 C4          0.0000    0.0000    0.0000 C.ar      1 MOL        -0.0304
-      5 C5          1.3920    0.0000    0.0000 C.ar      1 MOL        -0.2104
-      6 C6         -0.6778    1.2007    0.0000 C.ar      1 MOL        -0.2090
-      7 C7          2.1070   -1.3248   -0.0002 C.3       1 MOL         0.7338
-      8 C8         -2.1827    1.2399   -0.0001 C.3       1 MOL         0.7340
-      9 F1          1.7878   -2.0521    1.0618 F         1 MOL        -0.2320
-     10 F2          3.4219   -1.1843    0.0017 F         1 MOL        -0.2330
-     11 F3          1.7907   -2.0502   -1.0644 F         1 MOL        -0.2320
-     12 F4         -2.7173    0.0310    0.0004 F         1 MOL        -0.2309
-     13 F5         -2.6530    1.8791    1.0627 F         1 MOL        -0.2330
-     14 F6         -2.6529    1.8781   -1.0635 F         1 MOL        -0.2330
-     15 H1          1.9446    3.3242    0.0000 H         1 MOL         0.1476
-     16 H2          3.1657    1.1851    0.0000 H         1 MOL         0.1540
-     17 H3         -0.5126    3.3373    0.0000 H         1 MOL         0.1505
-     18 H4         -0.5399   -0.9277    0.0001 H         1 MOL         0.1621
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7    9 1
-    10    7   10 1
-    11    7   11 1
-    12    8   12 1
-    13    8   13 1
-    14    8   14 1
-    15    1   15 1
-    16    2   16 1
-    17    3   17 1
-    18    4   18 1
diff --git a/mol2files_sybyl/mobley_4683624.mol2 b/mol2files_sybyl/mobley_4683624.mol2
deleted file mode 100644
index 4737842a..00000000
--- a/mol2files_sybyl/mobley_4683624.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-4_n_propylphenol
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0922
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0922
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1829
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1829
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.1011
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1199
-      7 C7          1.2279   -2.3398   -3.6783 C.3       1 MOL        -0.0908
-      8 C8          1.9072   -1.0684   -1.5957 C.3       1 MOL        -0.0403
-      9 C9          1.2338   -2.3282   -2.1579 C.3       1 MOL        -0.0736
-     10 O1          1.8304   -0.9375    4.0442 O.3       1 MOL        -0.5001
-     11 H1         -0.0043    0.0035    0.0079 H         1 MOL         0.1337
-     12 H2          3.7744   -2.0629    0.1065 H         1 MOL         0.1337
-     13 H3         -0.0353    0.0603    2.4754 H         1 MOL         0.1408
-     14 H4          3.7401   -2.0041    2.5732 H         1 MOL         0.1408
-     15 H5          0.6853   -1.4757   -4.0750 H         1 MOL         0.0332
-     16 H6          2.2482   -2.3170   -4.0745 H         1 MOL         0.0332
-     17 H7          0.7397   -3.2467   -4.0487 H         1 MOL         0.0332
-     18 H8          1.4088   -0.1729   -2.0034 H         1 MOL         0.0448
-     19 H9          2.9456   -1.0124   -1.9633 H         1 MOL         0.0448
-     20 H10         1.7537   -3.2228   -1.7940 H         1 MOL         0.0397
-     21 H11         0.2009   -2.3924   -1.7945 H         1 MOL         0.0397
-     22 H12         1.1745   -0.2775    4.3346 H         1 MOL         0.4186
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    8 1
-     8    6   10 1
-     9    7    9 1
-    10    8    9 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22   10   22 1
diff --git a/mol2files_sybyl/mobley_468867.mol2 b/mol2files_sybyl/mobley_468867.mol2
deleted file mode 100644
index bc4e35f1..00000000
--- a/mol2files_sybyl/mobley_468867.mol2
+++ /dev/null
@@ -1,54 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08033_AM1BCC_v1_0
-   22    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.0697    0.3626    0.3540 C.2       1 MOL        -0.1530
-      2 C2         -0.9601   -0.3854    0.3436 C.2       1 MOL        -0.1639
-      3 C3         -2.7929    0.2820    3.2078 C.2       1 MOL        -0.0260
-      4 C4         -2.2613   -0.9102    3.5025 C.2       1 MOL        -0.0457
-      5 C5         -3.2561   -0.4024    0.8512 C.3       1 MOL        -0.0430
-      6 C6         -1.1766   -1.7883    0.8185 C.3       1 MOL         0.0828
-      7 C7         -2.6655   -1.8179    1.1941 C.3       1 MOL        -0.0788
-      8 C8         -3.9074    0.0430    2.2068 C.3       1 MOL         0.0851
-      9 C9         -3.0229   -1.9560    2.7090 C.3       1 MOL         0.0838
-     10 C10        -4.4514   -1.3125    2.7592 C.3       1 MOL         0.1345
-     11 Cl1        -2.2973    1.8064    3.7520 Cl        1 MOL        -0.0029
-     12 Cl2        -0.9454   -1.2383    4.5162 Cl        1 MOL        -0.0064
-     13 Cl3        -0.8366   -2.9003   -0.5286 Cl        1 MOL        -0.1694
-     14 Cl4        -5.0886    1.3286    2.0288 Cl        1 MOL        -0.0752
-     15 Cl5        -2.9089   -3.6064    3.2963 Cl        1 MOL        -0.0712
-     16 Cl6        -5.1814   -1.2199    4.4097 Cl        1 MOL        -0.0906
-     17 Cl7        -5.6825   -2.1086    1.7154 Cl        1 MOL        -0.0906
-     18 H1         -2.1125    1.3974    0.0341 H         1 MOL         0.1595
-     19 H2          0.0080   -0.0259    0.0152 H         1 MOL         0.1608
-     20 H3         -3.9986   -0.4865    0.0481 H         1 MOL         0.1023
-     21 H4         -0.5092   -2.0540    1.6405 H         1 MOL         0.0974
-     22 H5         -3.1991   -2.5859    0.6182 H         1 MOL         0.1106
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    5 1
-     3    2    6 1
-     4    3    4 2
-     5    3    8 1
-     6    3   11 1
-     7    4    9 1
-     8    4   12 1
-     9    5    7 1
-    10    5    8 1
-    11    6    7 1
-    12    6   13 1
-    13    7    9 1
-    14    8   10 1
-    15    8   14 1
-    16    9   10 1
-    17    9   15 1
-    18   10   16 1
-    19   10   17 1
-    20    1   18 1
-    21    2   19 1
-    22    5   20 1
-    23    6   21 1
-    24    7   22 1
diff --git a/mol2files_sybyl/mobley_4689084.mol2 b/mol2files_sybyl/mobley_4689084.mol2
deleted file mode 100644
index d1262cbf..00000000
--- a/mol2files_sybyl/mobley_4689084.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-etgd.xyz	      0.0000000
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.5005    0.0000    0.0000 C.2       1 MOL         0.6513
-      2 C2          3.0803   -0.0743   -2.9305 C.2       1 MOL         0.6512
-      3 C3          0.0000    0.0000    0.0000 C.3       1 MOL        -0.1552
-      4 C4          3.4592   -1.4092   -3.5017 C.3       1 MOL        -0.1552
-      5 C5          3.3847    1.4490   -0.0738 C.3       1 MOL         0.1153
-      6 C6          3.8652    1.6533   -1.4970 C.3       1 MOL         0.1151
-      7 O1          2.1852   -0.9748   -0.0080 O.2       1 MOL        -0.5383
-      8 O2          2.0370    0.4738   -3.1047 O.2       1 MOL        -0.5384
-      9 O3          1.9841    1.2367    0.0000 O.3       1 MOL        -0.4290
-     10 O4          4.0579    0.4277   -2.1851 O.3       1 MOL        -0.4290
-     11 H1         -0.3409    0.3739   -0.9590 H         1 MOL         0.0791
-     12 H2         -0.3762    0.6595    0.7725 H         1 MOL         0.0661
-     13 H3         -0.3614   -1.0065    0.1508 H         1 MOL         0.0705
-     14 H4          4.4346   -1.3547   -3.9692 H         1 MOL         0.0660
-     15 H5          3.5135   -2.1251   -2.6891 H         1 MOL         0.0791
-     16 H6          2.7123   -1.7214   -4.2165 H         1 MOL         0.0705
-     17 H7          3.9117    0.6314    0.3961 H         1 MOL         0.0702
-     18 H8          3.5585    2.3614    0.4818 H         1 MOL         0.0703
-     19 H9          3.1831    2.2862   -2.0456 H         1 MOL         0.0702
-     20 H10         4.8443    2.1135   -1.4665 H         1 MOL         0.0703
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    7 2
-     3    1    9 1
-     4    2    4 1
-     5    2    8 2
-     6    2   10 1
-     7    5    6 1
-     8    5    9 1
-     9    6   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    6   19 1
-    19    6   20 1
diff --git a/mol2files_sybyl/mobley_4694328.mol2 b/mol2files_sybyl/mobley_4694328.mol2
deleted file mode 100644
index 3eddebfa..00000000
--- a/mol2files_sybyl/mobley_4694328.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-octanal
-   25    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.3564    7.9468    3.6756 C.2       1 MOL         0.5607
-      2 C2         -0.8549   -0.2439    0.5419 C.3       1 MOL        -0.0899
-      3 C3         -1.4534    6.7620    3.4267 C.3       1 MOL        -0.1986
-      4 C4         -1.7807    0.9400    0.7718 C.3       1 MOL        -0.0782
-      5 C5         -2.1478    5.6525    2.6422 C.3       1 MOL        -0.0723
-      6 C6         -1.0725    2.0677    1.5223 C.3       1 MOL        -0.0767
-      7 C7         -1.2756    4.4101    2.4444 C.3       1 MOL        -0.0794
-      8 C8         -1.9972    3.2706    1.7215 C.3       1 MOL        -0.0761
-      9 O1         -3.5292    8.0186    3.3244 O.2       1 MOL        -0.5241
-     10 H1         -1.8816    8.7882    4.2095 H         1 MOL        -0.0077
-     11 H2          0.0159    0.0489   -0.0533 H         1 MOL         0.0318
-     12 H3         -1.3820   -1.0384    0.0046 H         1 MOL         0.0318
-     13 H4         -0.4995   -0.6545    1.4924 H         1 MOL         0.0318
-     14 H5         -1.1246    6.3906    4.4033 H         1 MOL         0.0695
-     15 H6         -0.5770    7.1346    2.8875 H         1 MOL         0.0695
-     16 H7         -2.6564    0.6065    1.3406 H         1 MOL         0.0383
-     17 H8         -2.1426    1.3065   -0.1959 H         1 MOL         0.0383
-     18 H9         -2.4741    6.0348    1.6670 H         1 MOL         0.0452
-     19 H10        -3.0591    5.3506    3.1741 H         1 MOL         0.0452
-     20 H11        -0.7303    1.7010    2.4979 H         1 MOL         0.0388
-     21 H12        -0.1815    2.3783    0.9629 H         1 MOL         0.0388
-     22 H13        -0.3672    4.6825    1.8933 H         1 MOL         0.0423
-     23 H14        -0.9520    4.0592    3.4323 H         1 MOL         0.0423
-     24 H15        -2.8765    2.9654    2.3014 H         1 MOL         0.0394
-     25 H16        -2.3547    3.6128    0.7439 H         1 MOL         0.0394
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    9 2
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    7 1
-     7    6    8 1
-     8    7    8 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
-    20    6   21 1
-    21    7   22 1
-    22    7   23 1
-    23    8   24 1
-    24    8   25 1
diff --git a/mol2files_sybyl/mobley_4715906.mol2 b/mol2files_sybyl/mobley_4715906.mol2
deleted file mode 100644
index 51a38078..00000000
--- a/mol2files_sybyl/mobley_4715906.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-cis_12_dimethylcyclohexane
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7402    0.0391    0.8075 C.3       1 MOL        -0.0727
-      2 C2          0.2013    0.8940    1.9491 C.3       1 MOL        -0.0727
-      3 C3          1.0623   -1.3797    1.2712 C.3       1 MOL        -0.0699
-      4 C4          1.1337    0.8902    3.1576 C.3       1 MOL        -0.0699
-      5 C5          2.0172   -1.4136    2.4777 C.3       1 MOL        -0.0568
-      6 C6          1.4552   -0.5381    3.6246 C.3       1 MOL        -0.0568
-      7 C7          3.4435   -1.0419    2.0543 C.3       1 MOL        -0.0850
-      8 C8          2.3663   -0.5074    4.8525 C.3       1 MOL        -0.0850
-      9 H1          0.0045    0.0030   -0.0040 H         1 MOL         0.0366
-     10 H2          1.6434    0.5063    0.3966 H         1 MOL         0.0366
-     11 H3          0.0535    1.9227    1.6012 H         1 MOL         0.0366
-     12 H4         -0.7835    0.5161    2.2509 H         1 MOL         0.0366
-     13 H5          0.1262   -1.8835    1.5449 H         1 MOL         0.0374
-     14 H6          1.4908   -1.9497    0.4381 H         1 MOL         0.0374
-     15 H7          2.0622    1.4162    2.9020 H         1 MOL         0.0374
-     16 H8          0.6666    1.4528    3.9751 H         1 MOL         0.0374
-     17 H9          2.0637   -2.4501    2.8366 H         1 MOL         0.0394
-     18 H10         0.5113   -0.9953    3.9520 H         1 MOL         0.0394
-     19 H11         3.7254   -0.0685    2.4666 H         1 MOL         0.0323
-     20 H12         4.1581   -1.7883    2.4138 H         1 MOL         0.0323
-     21 H13         3.5193   -0.9892    0.9641 H         1 MOL         0.0323
-     22 H14         3.2153    0.1619    4.6844 H         1 MOL         0.0323
-     23 H15         1.8170   -0.1534    5.7301 H         1 MOL         0.0323
-     24 H16         2.7537   -1.5075    5.0687 H         1 MOL         0.0323
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    1   10 1
-    11    2   11 1
-    12    2   12 1
-    13    3   13 1
-    14    3   14 1
-    15    4   15 1
-    16    4   16 1
-    17    5   17 1
-    18    6   18 1
-    19    7   19 1
-    20    7   20 1
-    21    7   21 1
-    22    8   22 1
-    23    8   23 1
-    24    8   24 1
diff --git a/mol2files_sybyl/mobley_4759887.mol2 b/mol2files_sybyl/mobley_4759887.mol2
deleted file mode 100644
index 97c2a1c5..00000000
--- a/mol2files_sybyl/mobley_4759887.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-1_iodoheptane
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6509   -1.2104   -2.1828 C.3       1 MOL        -0.0899
-      2 C2          0.5393   -0.2941   -1.9438 C.3       1 MOL        -0.0778
-      3 C3          0.3571    1.1092   -2.5260 C.3       1 MOL        -0.0770
-      4 C4          1.5847    2.0050   -2.3459 C.3       1 MOL        -0.0768
-      5 C5          1.3382    3.4035   -2.9167 C.3       1 MOL        -0.0789
-      6 C6          2.5754    4.2918   -2.7676 C.3       1 MOL        -0.0737
-      7 C7          2.3113    5.6987   -3.3026 C.3       1 MOL         0.0721
-      8 I1          4.0586    6.9171   -3.1166 I         1 MOL        -0.2564
-      9 H1         -1.5368   -0.8672   -1.6409 H         1 MOL         0.0321
-     10 H2         -0.8960   -1.2672   -3.2481 H         1 MOL         0.0321
-     11 H3         -0.4211   -2.2223   -1.8338 H         1 MOL         0.0321
-     12 H4          1.4254   -0.7479   -2.4036 H         1 MOL         0.0376
-     13 H5          0.7392   -0.2289   -0.8679 H         1 MOL         0.0376
-     14 H6         -0.5191    1.5855   -2.0695 H         1 MOL         0.0391
-     15 H7          0.1401    1.0097   -3.5967 H         1 MOL         0.0391
-     16 H8          2.4480    1.5509   -2.8471 H         1 MOL         0.0399
-     17 H9          1.8336    2.0913   -1.2822 H         1 MOL         0.0399
-     18 H10         0.4891    3.8663   -2.3990 H         1 MOL         0.0420
-     19 H11         1.0680    3.3257   -3.9769 H         1 MOL         0.0420
-     20 H12         3.4165    3.8375   -3.3062 H         1 MOL         0.0519
-     21 H13         2.8626    4.3408   -1.7098 H         1 MOL         0.0519
-     22 H14         1.4860    6.1621   -2.7505 H         1 MOL         0.0706
-     23 H15         2.0135    5.6506   -4.3560 H         1 MOL         0.0706
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    7    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
-    20    6   21 1
-    21    7   22 1
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diff --git a/mol2files_sybyl/mobley_4780078.mol2 b/mol2files_sybyl/mobley_4780078.mol2
deleted file mode 100644
index 9595faae..00000000
--- a/mol2files_sybyl/mobley_4780078.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-24_dimethylphenol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0978
-      2 C2          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.2057
-      3 C3          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1009
-      4 C4          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.0982
-      5 C5          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.0857
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1152
-      7 C7          1.9060   -1.0689   -1.5959 C.3       1 MOL        -0.0548
-      8 C8          4.0517   -2.1708    2.7740 C.3       1 MOL        -0.0489
-      9 O1          1.8160   -0.9286    4.0450 O.3       1 MOL        -0.4992
-     10 H1         -0.0052    0.0021    0.0079 H         1 MOL         0.1320
-     11 H2         -0.0364    0.0595    2.4743 H         1 MOL         0.1317
-     12 H3          3.7703   -2.0610    0.0970 H         1 MOL         0.1340
-     13 H4          2.1006   -2.0880   -1.9518 H         1 MOL         0.0412
-     14 H5          0.9493   -0.7308   -2.0149 H         1 MOL         0.0412
-     15 H6          2.6817   -0.4052   -1.9999 H         1 MOL         0.0412
-     16 H7          4.5551   -1.4079    3.3793 H         1 MOL         0.0456
-     17 H8          3.7010   -2.9694    3.4396 H         1 MOL         0.0456
-     18 H9          4.7881   -2.6210    2.0964 H         1 MOL         0.0456
-     19 H10         1.1580   -0.2660    4.3228 H         1 MOL         0.4176
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    5 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_4845722.mol2 b/mol2files_sybyl/mobley_4845722.mol2
deleted file mode 100644
index df6c3bbb..00000000
--- a/mol2files_sybyl/mobley_4845722.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-hexachlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL         0.0261
-      2 C2          0.8070   -0.4630    0.5610 C.ar      1 MOL         0.0261
-      3 C3          2.9210   -1.6310    0.6080 C.ar      1 MOL         0.0262
-      4 C4          0.7640   -0.4840    1.9550 C.ar      1 MOL         0.0260
-      5 C5          2.8780   -1.6520    2.0020 C.ar      1 MOL         0.0261
-      6 C6          1.8000   -1.0790    2.6760 C.ar      1 MOL         0.0260
-      7 Cl1         1.9380   -1.0110   -1.8550 Cl        1 MOL        -0.0263
-      8 Cl2        -0.4880    0.2810   -0.3400 Cl        1 MOL        -0.0260
-      9 Cl3         4.2690   -2.3480   -0.2340 Cl        1 MOL        -0.0260
-     10 Cl4        -0.5840    0.2330    2.7970 Cl        1 MOL        -0.0260
-     11 Cl5         4.1730   -2.3960    2.9030 Cl        1 MOL        -0.0261
-     12 Cl6         1.7460   -1.1050    4.4180 Cl        1 MOL        -0.0260
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    1    7 1
-     4    2    4 ar
-     5    2    8 1
-     6    3    5 ar
-     7    3    9 1
-     8    4    6 ar
-     9    4   10 1
-    10    5    6 ar
-    11    5   11 1
-    12    6   12 1
diff --git a/mol2files_sybyl/mobley_486214.mol2 b/mol2files_sybyl/mobley_486214.mol2
deleted file mode 100644
index 1c3509a9..00000000
--- a/mol2files_sybyl/mobley_486214.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_033
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.5460   -1.5100    3.3320 C.ar      1 MOL        -0.1000
-      2 C2          1.3250   -0.8360    3.2980 C.ar      1 MOL        -0.1980
-      3 C3          3.1970   -1.8340    2.1420 C.ar      1 MOL        -0.1980
-      4 C4          0.7570   -0.4840    2.0740 C.ar      1 MOL         0.0941
-      5 C5          2.6290   -1.4820    0.9180 C.ar      1 MOL         0.0941
-      6 C6          1.4090   -0.8070    0.8840 C.ar      1 MOL         0.0831
-      7 C7         -1.0340    0.4680    3.3160 C.3       1 MOL         0.1167
-      8 C8          4.5190   -2.4930   -0.1140 C.3       1 MOL         0.1167
-      9 O1          0.8530   -0.4650   -0.3130 O.3       1 MOL        -0.4751
-     10 O2         -0.4350    0.1760    2.0550 O.3       1 MOL        -0.3249
-     11 O3          3.2760   -1.8030   -0.2370 O.3       1 MOL        -0.3249
-     12 H1          2.9880   -1.7840    4.2860 H         1 MOL         0.1340
-     13 H2          0.8220   -0.5870    4.2280 H         1 MOL         0.1395
-     14 H3          4.1480   -2.3600    2.1750 H         1 MOL         0.1395
-     15 H4         -1.9780    0.9950    3.1580 H         1 MOL         0.0450
-     16 H5         -0.3540    1.0850    3.9090 H         1 MOL         0.0450
-     17 H6         -1.2260   -0.4690    3.8440 H         1 MOL         0.0450
-     18 H7          4.9280   -2.6880   -1.1080 H         1 MOL         0.0450
-     19 H8          4.3620   -3.4340    0.4190 H         1 MOL         0.0450
-     20 H9          5.2170   -1.8700    0.4500 H         1 MOL         0.0450
-     21 H10         1.4230   -0.7570   -1.0420 H         1 MOL         0.4310
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    4   10 1
-     7    5    6 ar
-     8    5   11 1
-     9    6    9 1
-    10    7   10 1
-    11    8   11 1
-    12    1   12 1
-    13    2   13 1
-    14    3   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_4883284.mol2 b/mol2files_sybyl/mobley_4883284.mol2
deleted file mode 100644
index 812081bd..00000000
--- a/mol2files_sybyl/mobley_4883284.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-aniline
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1737
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.0930
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0930
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1924
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1924
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1413
-      7 N1          1.8337   -0.9465    4.0899 N.pl3     1 MOL        -0.8249
-      8 H1          1.8974   -1.0609   -1.1947 H         1 MOL         0.1307
-      9 H2          0.0001   -0.0003   -0.0006 H         1 MOL         0.1286
-     10 H3          3.7655   -2.0684    0.0912 H         1 MOL         0.1286
-     11 H4         -0.0360    0.0562    2.4705 H         1 MOL         0.1304
-     12 H5          3.7416   -2.0175    2.5613 H         1 MOL         0.1304
-     13 H6          2.4330   -1.5646    4.5985 H         1 MOL         0.3896
-     14 H7          1.1574   -0.3771    4.5572 H         1 MOL         0.3896
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
-    13    7   13 1
-    14    7   14 1
diff --git a/mol2files_sybyl/mobley_4884177.mol2 b/mol2files_sybyl/mobley_4884177.mol2
deleted file mode 100644
index c7690dc0..00000000
--- a/mol2files_sybyl/mobley_4884177.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-3_ethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2061   -0.4420    0.9680 C.ar      1 MOL        -0.2438
-      2 C2          1.3347   -0.0801    1.6952 C.ar      1 MOL        -0.0931
-      3 C3         -0.6461   -1.3849    1.5199 C.ar      1 MOL         0.3885
-      4 C4          0.6597   -1.5966    3.3985 C.ar      1 MOL         0.3950
-      5 C5          1.5731   -0.6637    2.9345 C.ar      1 MOL        -0.1820
-      6 C6          3.9764   -1.1851    3.4231 C.3       1 MOL        -0.0877
-      7 C7          2.7718   -0.2985    3.7358 C.3       1 MOL        -0.0417
-      8 N1         -0.4477   -1.9735    2.7207 N.ar      1 MOL        -0.6635
-      9 H1         -0.0001   -0.0001    0.0001 H         1 MOL         0.1421
-     10 H2          2.0221    0.6563    1.2881 H         1 MOL         0.1374
-     11 H3         -1.5396   -1.7024    0.9920 H         1 MOL         0.0211
-     12 H4          0.7934   -2.0868    4.3580 H         1 MOL         0.0213
-     13 H5          3.7544   -2.2365    3.6353 H         1 MOL         0.0368
-     14 H6          4.8423   -0.8932    4.0256 H         1 MOL         0.0368
-     15 H7          4.2562   -1.1073    2.3671 H         1 MOL         0.0368
-     16 H8          3.0491    0.7550    3.5612 H         1 MOL         0.0481
-     17 H9          2.5516   -0.3630    4.8150 H         1 MOL         0.0481
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    8 ar
-     5    4    5 ar
-     6    4    8 ar
-     7    5    7 1
-     8    6    7 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    6   13 1
-    14    6   14 1
-    15    6   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_49274.mol2 b/mol2files_sybyl/mobley_49274.mol2
deleted file mode 100644
index 299d9161..00000000
--- a/mol2files_sybyl/mobley_49274.mol2
+++ /dev/null
@@ -1,45 +0,0 @@
-@<TRIPOS>MOLECULE
-hept_1_yne
-   19    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.4731    1.7273    7.8631 C.1       1 MOL        -0.1626
-      2 C2          1.4164    0.9600    6.9415 C.1       1 MOL        -0.1303
-      3 C3          0.3156   -0.5244    0.9080 C.3       1 MOL        -0.0900
-      4 C4          1.3493    0.0173    5.8164 C.3       1 MOL        -0.0094
-      5 C5          0.3835    0.4440    2.0781 C.3       1 MOL        -0.0779
-      6 C6          0.8999    0.7191    4.5349 C.3       1 MOL        -0.0739
-      7 C7          0.8647   -0.2502    3.3519 C.3       1 MOL        -0.0788
-      8 H1          1.5240    2.4078    8.6807 H         1 MOL         0.1629
-      9 H2         -0.0314   -0.0077    0.0077 H         1 MOL         0.0321
-     10 H3         -0.3781   -1.3448    1.1174 H         1 MOL         0.0321
-     11 H4          1.3004   -0.9525    0.6955 H         1 MOL         0.0321
-     12 H5          2.3339   -0.4400    5.6638 H         1 MOL         0.0574
-     13 H6          0.6528   -0.7935    6.0600 H         1 MOL         0.0574
-     14 H7          1.0606    1.2679    1.8241 H         1 MOL         0.0389
-     15 H8         -0.6093    0.8787    2.2430 H         1 MOL         0.0389
-     16 H9         -0.0956    1.1574    4.6813 H         1 MOL         0.0466
-     17 H10         1.5802    1.5504    4.3091 H         1 MOL         0.0466
-     18 H11         1.8665   -0.6657    3.1877 H         1 MOL         0.0391
-     19 H12         0.2001   -1.0909    3.5855 H         1 MOL         0.0391
-@<TRIPOS>BOND
-     1    1    2 3
-     2    2    4 1
-     3    3    5 1
-     4    4    6 1
-     5    5    7 1
-     6    6    7 1
-     7    1    8 1
-     8    3    9 1
-     9    3   10 1
-    10    3   11 1
-    11    4   12 1
-    12    4   13 1
-    13    5   14 1
-    14    5   15 1
-    15    6   16 1
-    16    6   17 1
-    17    7   18 1
-    18    7   19 1
diff --git a/mol2files_sybyl/mobley_4934872.mol2 b/mol2files_sybyl/mobley_4934872.mol2
deleted file mode 100644
index b216c989..00000000
--- a/mol2files_sybyl/mobley_4934872.mol2
+++ /dev/null
@@ -1,68 +0,0 @@
-@<TRIPOS>MOLECULE
-diethoxymethoxybenzene
-   30    30     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -5.3212    3.2310    3.9369 C.ar      1 MOL        -0.1621
-      2 C2         -5.2340    3.1894    2.5455 C.ar      1 MOL        -0.0996
-      3 C3         -4.3029    2.6820    4.7163 C.ar      1 MOL        -0.0996
-      4 C4         -4.1287    2.5987    1.9333 C.ar      1 MOL        -0.1744
-      5 C5         -3.1974    2.0913    4.1042 C.ar      1 MOL        -0.1744
-      6 C6         -3.1163    2.0530    2.7159 C.ar      1 MOL         0.1358
-      7 C7          1.8365    2.4176   -0.4704 C.3       1 MOL        -0.0948
-      8 C8         -2.6465   -0.7913   -1.3974 C.3       1 MOL        -0.0948
-      9 C9          0.3249    2.4998   -0.4716 C.3       1 MOL         0.1392
-     10 C10        -1.9455   -0.1271   -0.2315 C.3       1 MOL         0.1392
-     11 C11        -1.6086    1.9688    0.8331 C.3       1 MOL         0.5184
-     12 O1         -2.0314    1.4740    2.1154 O.3       1 MOL        -0.3559
-     13 O2         -0.1706    1.9379    0.7371 O.3       1 MOL        -0.4330
-     14 O3         -2.2391    1.2639   -0.2461 O.3       1 MOL        -0.4330
-     15 H1         -6.1827    3.6892    4.4139 H         1 MOL         0.1330
-     16 H2         -6.0265    3.6175    1.9385 H         1 MOL         0.1325
-     17 H3         -4.3710    2.7144    5.7998 H         1 MOL         0.1325
-     18 H4         -4.0660    2.5701    0.8489 H         1 MOL         0.1458
-     19 H5         -2.4072    1.6658    4.7166 H         1 MOL         0.1458
-     20 H6          2.2511    2.8419   -1.3890 H         1 MOL         0.0461
-     21 H7          2.2517    2.9571    0.3871 H         1 MOL         0.0461
-     22 H8          2.1662    1.3771   -0.3817 H         1 MOL         0.0461
-     23 H9         -2.4406   -1.8651   -1.4161 H         1 MOL         0.0461
-     24 H10        -3.7291   -0.6399   -1.3339 H         1 MOL         0.0461
-     25 H11        -2.3188   -0.3522   -2.3455 H         1 MOL         0.0461
-     26 H12        -0.0892    1.9406   -1.3159 H         1 MOL         0.0361
-     27 H13        -0.0030    3.5416   -0.5364 H         1 MOL         0.0361
-     28 H14        -0.8622   -0.2595   -0.3092 H         1 MOL         0.0361
-     29 H15        -2.2913   -0.5505    0.7162 H         1 MOL         0.0361
-     30 H16        -1.8654    3.0342    0.7774 H         1 MOL         0.0782
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6   12 1
-     8    7    9 1
-     9    8   10 1
-    10    9   13 1
-    11   10   14 1
-    12   11   12 1
-    13   11   13 1
-    14   11   14 1
-    15    1   15 1
-    16    2   16 1
-    17    3   17 1
-    18    4   18 1
-    19    5   19 1
-    20    7   20 1
-    21    7   21 1
-    22    7   22 1
-    23    8   23 1
-    24    8   24 1
-    25    8   25 1
-    26    9   26 1
-    27    9   27 1
-    28   10   28 1
-    29   10   29 1
-    30   11   30 1
diff --git a/mol2files_sybyl/mobley_4936555.mol2 b/mol2files_sybyl/mobley_4936555.mol2
deleted file mode 100644
index ec330961..00000000
--- a/mol2files_sybyl/mobley_4936555.mol2
+++ /dev/null
@@ -1,75 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_022
-   33    34     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.5420    1.6430    7.1220 C.ar      1 MOL        -0.2040
-      2 C2          1.4730    1.4860    6.2400 C.ar      1 MOL        -0.0500
-      3 C3          1.3610    0.2440    0.7270 C.ar      1 MOL        -0.1130
-      4 C4          3.7200    0.9220    6.9260 C.ar      1 MOL        -0.0280
-      5 C5          1.0830   -0.9510    0.0640 C.ar      1 MOL        -0.1440
-      6 C6          1.5810    0.6060    5.1630 C.ar      1 MOL        -0.2220
-      7 C7          1.9470    0.2200    1.9920 C.ar      1 MOL        -0.1590
-      8 C8          3.8280    0.0430    5.8490 C.ar      1 MOL        -0.2276
-      9 C9          1.3920   -2.1710    0.6660 C.ar      1 MOL        -0.0553
-     10 C10         1.9780   -2.1950    1.9310 C.ar      1 MOL        -0.1003
-     11 C11         2.7590   -0.1150    4.9670 C.ar      1 MOL         0.2636
-     12 C12         2.2560   -1.0000    2.5950 C.ar      1 MOL         0.1466
-     13 C13         5.0720   -0.6970    5.6720 C.2       1 MOL         0.6667
-     14 C14         1.0850   -3.4360   -0.0660 C.3       1 MOL        -0.0548
-     15 C15         2.3080   -3.5060    2.5740 C.3       1 MOL        -0.0598
-     16 N1          2.8470   -1.0020    3.8710 N.pl3     1 MOL        -0.6540
-     17 O1          5.5310   -1.0710    4.5900 O.2       1 MOL        -0.5920
-     18 O2          5.6990   -0.9430    6.8530 O.3       1 MOL        -0.6071
-     19 H1          2.4590    2.3290    7.9600 H         1 MOL         0.1390
-     20 H2          0.5560    2.0470    6.3930 H         1 MOL         0.1350
-     21 H3          1.1210    1.1940    0.2570 H         1 MOL         0.1340
-     22 H4          4.5450    1.0540    7.6210 H         1 MOL         0.1530
-     23 H5          0.6260   -0.9210   -0.9220 H         1 MOL         0.1330
-     24 H6          0.7410    0.4910    4.4830 H         1 MOL         0.1500
-     25 H7          2.1590    1.1580    2.4990 H         1 MOL         0.1430
-     26 H8          1.9400   -3.7350   -0.6840 H         1 MOL         0.0460
-     27 H9          0.8550   -4.2510    0.6310 H         1 MOL         0.0460
-     28 H10         0.2090   -3.3150   -0.7150 H         1 MOL         0.0460
-     29 H11         3.3240   -3.8130    2.3040 H         1 MOL         0.0494
-     30 H12         2.2390   -3.4370    3.6660 H         1 MOL         0.0494
-     31 H13         1.6080   -4.2870    2.2560 H         1 MOL         0.0494
-     32 H14         3.4570   -1.7960    4.0410 H         1 MOL         0.4748
-     33 H15         6.5380   -1.4400    6.7450 H         1 MOL         0.4460
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    6 ar
-     4    3    5 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   11 ar
-     9    7   12 ar
-    10    8   11 ar
-    11    8   13 1
-    12    9   10 ar
-    13    9   14 1
-    14   10   12 ar
-    15   10   15 1
-    16   11   16 1
-    17   12   16 1
-    18   13   17 2
-    19   13   18 1
-    20    1   19 1
-    21    2   20 1
-    22    3   21 1
-    23    4   22 1
-    24    5   23 1
-    25    6   24 1
-    26    7   25 1
-    27   14   26 1
-    28   14   27 1
-    29   14   28 1
-    30   15   29 1
-    31   15   30 1
-    32   15   31 1
-    33   16   32 1
-    34   18   33 1
diff --git a/mol2files_sybyl/mobley_4964807.mol2 b/mol2files_sybyl/mobley_4964807.mol2
deleted file mode 100644
index 3e1afba8..00000000
--- a/mol2files_sybyl/mobley_4964807.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08041_AM1BCC_v1_0
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.6927    1.0844   -0.4795 C.2       1 MOL         0.5597
-      2 C2         -0.4206    0.3309   -0.7700 C.3       1 MOL        -0.1994
-      3 C3         -2.8446    0.2605    0.0716 C.3       1 MOL         0.0211
-      4 N1         -5.0689    0.3835    0.8087 N.pl3     1 MOL         0.3748
-      5 O1         -1.7727    2.2950   -0.6837 O.2       1 MOL        -0.4728
-      6 O2         -4.9180   -0.8265    0.9898 O.3       1 MOL        -0.1763
-      7 O3         -6.0514    1.0937    1.0083 O.2       1 MOL        -0.1763
-      8 O4         -3.9659    1.0970    0.2952 O.3       1 MOL        -0.3223
-      9 H1         -0.6149   -0.4409   -1.5188 H         1 MOL         0.0721
-     10 H2          0.3351    1.0188   -1.1593 H         1 MOL         0.0721
-     11 H3         -0.0448   -0.1222    0.1506 H         1 MOL         0.0721
-     12 H4         -2.5042   -0.1868    1.0128 H         1 MOL         0.0877
-     13 H5         -3.0806   -0.5085   -0.6732 H         1 MOL         0.0877
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    5 2
-     4    3    8 1
-     5    4    6 1
-     6    4    7 2
-     7    4    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
diff --git a/mol2files_sybyl/mobley_5003962.mol2 b/mol2files_sybyl/mobley_5003962.mol2
deleted file mode 100644
index a6937ef6..00000000
--- a/mol2files_sybyl/mobley_5003962.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_045
-   26    28     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2900   -1.6870   -0.3520 C.ar      1 MOL        -0.1160
-      2 C2          0.9560   -0.4630    0.2260 C.ar      1 MOL        -0.1200
-      3 C3          2.5180   -2.2840   -0.0640 C.ar      1 MOL        -0.0890
-      4 C4          1.8480    0.1680    1.0930 C.ar      1 MOL        -0.0870
-      5 C5          6.8850   -2.2140    2.3150 C.ar      1 MOL        -0.0410
-      6 C6          7.7770   -1.5830    3.1820 C.ar      1 MOL        -0.1950
-      7 C7          6.2150    0.2380    3.4720 C.ar      1 MOL        -0.1610
-      8 C8          3.4160   -1.6540    0.8060 C.ar      1 MOL        -0.1236
-      9 C9          3.0810   -0.4280    1.3840 C.ar      1 MOL        -0.1306
-     10 C10         5.6520   -1.6180    2.0240 C.ar      1 MOL        -0.1846
-     11 C11         5.3170   -0.3920    2.6020 C.ar      1 MOL        -0.0816
-     12 C12         7.4420   -0.3590    3.7590 C.ar      1 MOL         0.1766
-     13 C13         4.7130   -2.2940    1.1040 C.2       1 MOL         0.5923
-     14 C14         4.0190    0.2480    2.3040 C.2       1 MOL         0.5843
-     15 N1          8.3470    0.2760    4.6360 N.pl3     1 MOL        -0.8332
-     16 O1          5.0070   -3.3690    0.5970 O.2       1 MOL        -0.5371
-     17 O2          3.7250    1.3230    2.8100 O.2       1 MOL        -0.5271
-     18 H1          0.5940   -2.1770   -1.0250 H         1 MOL         0.1410
-     19 H2         -0.0010   -0.0010    0.0010 H         1 MOL         0.1410
-     20 H3          2.7550   -3.2380   -0.5270 H         1 MOL         0.1600
-     21 H4          1.5650    1.1220    1.5300 H         1 MOL         0.1590
-     22 H5          7.1690   -3.1680    1.8780 H         1 MOL         0.1590
-     23 H6          8.7310   -2.0550    3.4020 H         1 MOL         0.1400
-     24 H7          5.9680    1.1940    3.9300 H         1 MOL         0.1590
-     25 H8          9.2030   -0.1840    4.8720 H         1 MOL         0.4078
-     26 H9          8.0760    1.1300    5.0810 H         1 MOL         0.4078
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    8 ar
-     5    4    9 ar
-     6    5    6 ar
-     7    5   10 ar
-     8    6   12 ar
-     9    7   11 ar
-    10    7   12 ar
-    11    8    9 ar
-    12    8   13 1
-    13    9   14 1
-    14   10   11 ar
-    15   10   13 1
-    16   11   14 1
-    17   12   15 1
-    18   13   16 2
-    19   14   17 2
-    20    1   18 1
-    21    2   19 1
-    22    3   20 1
-    23    4   21 1
-    24    5   22 1
-    25    6   23 1
-    26    7   24 1
-    27   15   25 1
-    28   15   26 1
diff --git a/mol2files_sybyl/mobley_5006685.mol2 b/mol2files_sybyl/mobley_5006685.mol2
deleted file mode 100644
index 7acc177e..00000000
--- a/mol2files_sybyl/mobley_5006685.mol2
+++ /dev/null
@@ -1,58 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_014
-   25    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6480   -0.7410   -1.1460 C.2       1 MOL        -0.1002
-      2 C2          0.3450    0.1580   -1.1480 C.2       1 MOL        -0.2194
-      3 C3         -2.3770   -0.4370    3.4030 C.2       1 MOL        -0.2220
-      4 C4          0.9300    0.5240   -2.4400 C.2       1 MOL         0.5661
-      5 C5         -1.4460   -0.9720    2.5990 C.2       1 MOL        -0.1124
-      6 C6         -1.3330   -1.1890    0.1150 C.3       1 MOL        -0.0532
-      7 C7          0.9030    0.7890    0.0920 C.3       1 MOL        -0.0372
-      8 C8          0.4770    0.0560    1.3690 C.3       1 MOL        -0.0714
-      9 C9         -1.0150   -0.3010    1.3310 C.3       1 MOL        -0.0285
-     10 C10        -0.7770   -2.2760    2.9170 C.3       1 MOL        -0.0619
-     11 O1          1.8410    1.3370   -2.5450 O.2       1 MOL        -0.5271
-     12 H1         -0.9990   -1.1870   -2.0730 H         1 MOL         0.1240
-     13 H2         -2.6820   -0.9310    4.3190 H         1 MOL         0.1135
-     14 H3         -2.8550    0.5070    3.1630 H         1 MOL         0.1135
-     15 H4          0.4900    0.0160   -3.3140 H         1 MOL        -0.0088
-     16 H5         -2.4170   -1.1930   -0.0540 H         1 MOL         0.0607
-     17 H6         -1.0400   -2.2300    0.3070 H         1 MOL         0.0607
-     18 H7          1.9980    0.8100    0.0480 H         1 MOL         0.0627
-     19 H8          0.5620    1.8300    0.1390 H         1 MOL         0.0627
-     20 H9          1.0760   -0.8580    1.4800 H         1 MOL         0.0477
-     21 H10         0.7040    0.6880    2.2370 H         1 MOL         0.0477
-     22 H11        -1.5910    0.6290    1.2420 H         1 MOL         0.0557
-     23 H12        -1.3410   -3.1080    2.4830 H         1 MOL         0.0424
-     24 H13         0.2380   -2.2920    2.5070 H         1 MOL         0.0424
-     25 H14        -0.7040   -2.4490    3.9960 H         1 MOL         0.0424
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    6 1
-     3    2    4 1
-     4    2    7 1
-     5    3    5 2
-     6    4   11 2
-     7    5    9 1
-     8    5   10 1
-     9    6    9 1
-    10    7    8 1
-    11    8    9 1
-    12    1   12 1
-    13    3   13 1
-    14    3   14 1
-    15    4   15 1
-    16    6   16 1
-    17    6   17 1
-    18    7   18 1
-    19    7   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23   10   23 1
-    24   10   24 1
-    25   10   25 1
diff --git a/mol2files_sybyl/mobley_5026370.mol2 b/mol2files_sybyl/mobley_5026370.mol2
deleted file mode 100644
index 9ba9eeb1..00000000
--- a/mol2files_sybyl/mobley_5026370.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-4_cyanopyridine
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.2632    0.9327    1.0994 C.1       1 MOL         0.2231
-      2 C2          0.1834   -0.3460    1.0107 C.ar      1 MOL        -0.2105
-      3 C3          1.5263   -0.4068    3.0052 C.ar      1 MOL        -0.2105
-      4 C4         -0.7036   -1.1995    1.6468 C.ar      1 MOL         0.3932
-      5 C5          0.5791   -1.2576    3.5520 C.ar      1 MOL         0.3932
-      6 C6          1.3172    0.0532    1.7098 C.ar      1 MOL         0.0247
-      7 N1          3.0328    1.6483    0.6029 N.1       1 MOL        -0.3420
-      8 N2         -0.5344   -1.6671    2.9040 N.ar      1 MOL        -0.6468
-      9 H1         -0.0135   -0.0078   -0.0015 H         1 MOL         0.1568
-     10 H2          2.3985   -0.1171    3.5821 H         1 MOL         0.1568
-     11 H3         -1.6035   -1.5394    1.1448 H         1 MOL         0.0311
-     12 H4          0.6957   -1.6443    4.5593 H         1 MOL         0.0311
-@<TRIPOS>BOND
-     1    1    6 1
-     2    1    7 3
-     3    2    4 ar
-     4    2    6 ar
-     5    3    5 ar
-     6    3    6 ar
-     7    4    8 ar
-     8    5    8 ar
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
diff --git a/mol2files_sybyl/mobley_5056289.mol2 b/mol2files_sybyl/mobley_5056289.mol2
deleted file mode 100644
index 793859a1..00000000
--- a/mol2files_sybyl/mobley_5056289.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methyltetrahydrofuran
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9183   -0.3716    0.4620 C.3       1 MOL        -0.1098
-      2 C2          0.6782   -1.2623    1.6553 C.3       1 MOL        -0.1071
-      3 C3          1.7110   -1.2801   -0.4497 C.3       1 MOL         0.1264
-      4 C4          1.9621   -2.0748    1.7321 C.3       1 MOL         0.1356
-      5 C5          3.0085   -1.4464    2.6423 C.3       1 MOL        -0.0990
-      6 O1          2.4969   -2.1287    0.3977 O.3       1 MOL        -0.4315
-      7 H1          0.0010    0.0026    0.0003 H         1 MOL         0.0539
-      8 H2          1.5300    0.4884    0.7590 H         1 MOL         0.0539
-      9 H3          0.4482   -0.7129    2.5726 H         1 MOL         0.0544
-     10 H4         -0.1655   -1.9305    1.4427 H         1 MOL         0.0544
-     11 H5          1.0497   -1.9202   -1.0437 H         1 MOL         0.0454
-     12 H6          2.3660   -0.7282   -1.1294 H         1 MOL         0.0454
-     13 H7          1.7638   -3.0962    2.0719 H         1 MOL         0.0512
-     14 H8          2.8409   -0.3691    2.7342 H         1 MOL         0.0422
-     15 H9          2.9638   -1.8886    3.6421 H         1 MOL         0.0422
-     16 H10         4.0133   -1.6055    2.2398 H         1 MOL         0.0422
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    6 1
-     5    4    5 1
-     6    4    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    5   15 1
-    16    5   16 1
diff --git a/mol2files_sybyl/mobley_5063386.mol2 b/mol2files_sybyl/mobley_5063386.mol2
deleted file mode 100644
index 205c41a3..00000000
--- a/mol2files_sybyl/mobley_5063386.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-2_nitrophenol
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1679
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.0568
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0451
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.2192
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1968
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1838
-      7 N1          3.9971   -2.1550    2.7291 N.pl3     1 MOL         0.3240
-      8 O1          4.9385   -2.6817    2.0901 O.3       1 MOL        -0.1954
-      9 O2          3.9754   -2.1236    3.9822 O.2       1 MOL        -0.1954
-     10 O3          1.8116   -0.9352    4.0422 O.3       1 MOL        -0.4722
-     11 H1          1.8977   -1.0612   -1.1948 H         1 MOL         0.1501
-     12 H2         -0.0000   -0.0003   -0.0001 H         1 MOL         0.1454
-     13 H3          3.7598   -2.0654    0.0768 H         1 MOL         0.1637
-     14 H4         -0.0334    0.0561    2.4739 H         1 MOL         0.1473
-     15 H5          1.1535   -0.2715    4.3157 H         1 MOL         0.4345
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6   10 1
-     9    7    8 1
-    10    7    9 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15   10   15 1
diff --git a/mol2files_sybyl/mobley_5072416.mol2 b/mol2files_sybyl/mobley_5072416.mol2
deleted file mode 100644
index e5706016..00000000
--- a/mol2files_sybyl/mobley_5072416.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methoxyaniline
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1246
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1395
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1653
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1674
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.1200
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0641
-      7 C7          1.1868   -2.0307    4.7058 C.3       1 MOL         0.1232
-      8 N1          3.9877   -2.1500    2.7269 N.pl3     1 MOL        -0.8084
-      9 O1          1.8154   -0.9365    4.0419 O.3       1 MOL        -0.3424
-     10 H1          1.8976   -1.0613   -1.1948 H         1 MOL         0.1311
-     11 H2          0.0000   -0.0002   -0.0002 H         1 MOL         0.1315
-     12 H3          3.7610   -2.0659    0.0795 H         1 MOL         0.1348
-     13 H4         -0.0335    0.0561    2.4738 H         1 MOL         0.1348
-     14 H5          1.9022   -2.8490    4.8186 H         1 MOL         0.0419
-     15 H6          0.3242   -2.3643    4.1236 H         1 MOL         0.0419
-     16 H7          0.8529   -1.7030    5.6931 H         1 MOL         0.0419
-     17 H8          4.5475   -2.8510    2.2868 H         1 MOL         0.3913
-     18 H9          4.1075   -1.9164    3.6911 H         1 MOL         0.3913
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    8 1
-     8    6    9 1
-     9    7    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
diff --git a/mol2files_sybyl/mobley_5076071.mol2 b/mol2files_sybyl/mobley_5076071.mol2
deleted file mode 100644
index e38fcaa1..00000000
--- a/mol2files_sybyl/mobley_5076071.mol2
+++ /dev/null
@@ -1,78 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08027_AM1BCC_v1_0
-   35    35     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0626   -0.4745    0.6124 C.ar      1 MOL         0.0673
-      2 C2          0.5199    0.1528    1.7481 C.ar      1 MOL        -0.2988
-      3 C3          2.1456   -1.3573    0.7359 C.ar      1 MOL        -0.2971
-      4 C4          1.0928   -0.0941    3.0124 C.ar      1 MOL         0.3518
-      5 C5          2.7174   -1.7070    1.9693 C.ar      1 MOL         0.3836
-      6 C6          2.1382   -1.0651    3.0914 C.ar      1 MOL        -0.3313
-      7 C7          6.2411   -2.7395    1.7948 C.3       1 MOL        -0.1186
-      8 C8          3.6015   -4.9939    1.3449 C.3       1 MOL        -0.1186
-      9 C9          5.0634   -2.0794    2.4949 C.3       1 MOL         0.2349
-     10 C10         3.4168   -3.9838    2.4680 C.3       1 MOL         0.2349
-     11 C11        -0.6809    1.0531    1.5580 C.3       1 MOL         0.7075
-     12 N1          0.4918    0.4426    4.1689 N.pl3     1 MOL        -0.8384
-     13 N2          3.7822   -2.6274    2.0040 N.pl3     1 MOL        -0.7310
-     14 N3          2.6820   -1.9030   -0.4968 N.pl3     1 MOL         0.3283
-     15 N4          2.6420   -1.3768    4.4143 N.pl3     1 MOL         0.3262
-     16 O1          1.9744   -2.7264   -1.0937 O.3       1 MOL        -0.2035
-     17 O2          3.7592   -1.4420   -0.8984 O.2       1 MOL        -0.2035
-     18 O3          3.3031   -0.4925    4.9797 O.3       1 MOL        -0.2030
-     19 O4          2.3526   -2.4786    4.8991 O.2       1 MOL        -0.2030
-     20 F1         -0.6905    1.6642    0.3399 F         1 MOL        -0.2385
-     21 F2         -1.8570    0.3770    1.6455 F         1 MOL        -0.2385
-     22 F3         -0.7522    2.0635    2.4716 F         1 MOL        -0.2385
-     23 H1          0.6409   -0.2731   -0.3743 H         1 MOL         0.1916
-     24 H2          6.3244   -3.7962    2.0663 H         1 MOL         0.0494
-     25 H3          6.1416   -2.6736    0.7065 H         1 MOL         0.0494
-     26 H4          7.1756   -2.2487    2.0842 H         1 MOL         0.0494
-     27 H5          2.9282   -4.7806    0.5097 H         1 MOL         0.0494
-     28 H6          4.6240   -4.9909    0.9574 H         1 MOL         0.0494
-     29 H7          3.3782   -6.0030    1.7055 H         1 MOL         0.0494
-     30 H8          5.1183   -1.0019    2.2921 H         1 MOL         0.0527
-     31 H9          5.1593   -2.2151    3.5781 H         1 MOL         0.0527
-     32 H10         4.0341   -4.2764    3.3256 H         1 MOL         0.0527
-     33 H11         2.3708   -4.0339    2.7947 H         1 MOL         0.0527
-     34 H12        -0.0233    1.3164    4.0416 H         1 MOL         0.4644
-     35 H13         1.0961    0.5182    4.9902 H         1 MOL         0.4644
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    2   11 1
-     5    3    5 ar
-     6    3   14 1
-     7    4    6 ar
-     8    4   12 1
-     9    5    6 ar
-    10    5   13 1
-    11    6   15 1
-    12    7    9 1
-    13    8   10 1
-    14    9   13 1
-    15   10   13 1
-    16   11   20 1
-    17   11   21 1
-    18   11   22 1
-    19   14   16 1
-    20   14   17 2
-    21   15   18 1
-    22   15   19 2
-    23    1   23 1
-    24    7   24 1
-    25    7   25 1
-    26    7   26 1
-    27    8   27 1
-    28    8   28 1
-    29    8   29 1
-    30    9   30 1
-    31    9   31 1
-    32   10   32 1
-    33   10   33 1
-    34   12   34 1
-    35   12   35 1
diff --git a/mol2files_sybyl/mobley_5094777.mol2 b/mol2files_sybyl/mobley_5094777.mol2
deleted file mode 100644
index 4fb61a43..00000000
--- a/mol2files_sybyl/mobley_5094777.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-indane
-   19    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2473   -0.9840    0.3892 C.ar      1 MOL        -0.1317
-      2 C2         -1.0711   -1.0949    1.5208 C.ar      1 MOL        -0.1317
-      3 C3          0.2633   -2.1245   -0.2346 C.ar      1 MOL        -0.1171
-      4 C4         -1.3967   -2.3478    2.0447 C.ar      1 MOL        -0.1171
-      5 C5         -0.0750   -3.3628    0.2842 C.ar      1 MOL        -0.0796
-      6 C6         -0.8965   -3.4734    1.4123 C.ar      1 MOL        -0.0796
-      7 C7          0.3742   -4.7116   -0.1820 C.3       1 MOL        -0.0451
-      8 C8         -1.0729   -4.9062    1.8048 C.3       1 MOL        -0.0451
-      9 C9         -0.6484   -5.6225    0.5140 C.3       1 MOL        -0.0784
-     10 H1          0.0000   -0.0002   -0.0001 H         1 MOL         0.1289
-     11 H2         -1.4538   -0.1957    1.9961 H         1 MOL         0.1289
-     12 H3          0.9088   -2.0359   -1.1016 H         1 MOL         0.1324
-     13 H4         -2.0238   -2.4305    2.9258 H         1 MOL         0.1324
-     14 H5          0.3274   -4.8167   -1.2691 H         1 MOL         0.0526
-     15 H6          1.3900   -4.9135    0.1725 H         1 MOL         0.0526
-     16 H7         -0.4029   -5.1545    2.6343 H         1 MOL         0.0526
-     17 H8         -2.1065   -5.1438    2.0717 H         1 MOL         0.0526
-     18 H9         -1.5266   -5.7390   -0.1366 H         1 MOL         0.0461
-     19 H10        -0.2534   -6.6256    0.7037 H         1 MOL         0.0461
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7    9 1
-    10    8    9 1
-    11    1   10 1
-    12    2   11 1
-    13    3   12 1
-    14    4   13 1
-    15    7   14 1
-    16    7   15 1
-    17    8   16 1
-    18    8   17 1
-    19    9   18 1
-    20    9   19 1
diff --git a/mol2files_sybyl/mobley_5110043.mol2 b/mol2files_sybyl/mobley_5110043.mol2
deleted file mode 100644
index a8b7dbae..00000000
--- a/mol2files_sybyl/mobley_5110043.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-26_dimethylnaphthalene
-   24    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.6793   -1.3224   -0.2668 C.ar      1 MOL        -0.1162
-      2 C2          1.7133   -5.0126    0.1346 C.ar      1 MOL        -0.1162
-      3 C3          0.3478   -1.0286    0.0286 C.ar      1 MOL        -0.1262
-      4 C4          3.0446   -5.3066   -0.1614 C.ar      1 MOL        -0.1262
-      5 C5          3.4816   -2.9613   -0.5293 C.ar      1 MOL        -0.1186
-      6 C6         -0.0893   -3.3741    0.3973 C.ar      1 MOL        -0.1186
-      7 C7          2.1450   -2.6470   -0.2343 C.ar      1 MOL        -0.0358
-      8 C8          1.2475   -3.6881    0.1025 C.ar      1 MOL        -0.0358
-      9 C9         -0.5346   -2.0524    0.3602 C.ar      1 MOL        -0.0673
-     10 C10         3.9272   -4.2829   -0.4929 C.ar      1 MOL        -0.0673
-     11 C11        -1.9581   -1.7367    0.6754 C.3       1 MOL        -0.0604
-     12 C12         5.3506   -4.5984   -0.8081 C.3       1 MOL        -0.0604
-     13 H1          2.3515   -0.5061   -0.5232 H         1 MOL         0.1316
-     14 H2          1.0410   -5.8288    0.3908 H         1 MOL         0.1316
-     15 H3          0.0091    0.0037   -0.0028 H         1 MOL         0.1312
-     16 H4          3.3831   -6.3390   -0.1312 H         1 MOL         0.1312
-     17 H5          4.1825   -2.1699   -0.7899 H         1 MOL         0.1317
-     18 H6         -0.7903   -4.1657    0.6570 H         1 MOL         0.1317
-     19 H7         -2.2363   -2.1594    1.6485 H         1 MOL         0.0433
-     20 H8         -2.1283   -0.6528    0.7051 H         1 MOL         0.0433
-     21 H9         -2.6345   -2.1438   -0.0874 H         1 MOL         0.0433
-     22 H10         5.9818   -4.4368    0.0742 H         1 MOL         0.0433
-     23 H11         5.4652   -5.6410   -1.1318 H         1 MOL         0.0433
-     24 H12         5.7265   -3.9689   -1.6252 H         1 MOL         0.0433
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    7 ar
-     3    2    4 ar
-     4    2    8 ar
-     5    3    9 ar
-     6    4   10 ar
-     7    5    7 ar
-     8    5   10 ar
-     9    6    8 ar
-    10    6    9 ar
-    11    7    8 ar
-    12    9   11 1
-    13   10   12 1
-    14    1   13 1
-    15    2   14 1
-    16    3   15 1
-    17    4   16 1
-    18    5   17 1
-    19    6   18 1
-    20   11   19 1
-    21   11   20 1
-    22   11   21 1
-    23   12   22 1
-    24   12   23 1
-    25   12   24 1
diff --git a/mol2files_sybyl/mobley_511661.mol2 b/mol2files_sybyl/mobley_511661.mol2
deleted file mode 100644
index aa3376b5..00000000
--- a/mol2files_sybyl/mobley_511661.mol2
+++ /dev/null
@@ -1,30 +0,0 @@
-@<TRIPOS>MOLECULE
-s10
-   10     9     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H1         -2.0230   -0.0050   -1.0160 H         1 MOL      0.111700
-      2 C2         -2.4780   -0.9360   -0.8080 C.2       1 MOL     -0.208700
-      3 H2         -3.4010   -1.1620   -1.3910 H         1 MOL      0.113000
-      4 C1         -2.0660   -1.7770    0.1600 C.2       1 MOL     -0.137100
-      5 H3         -2.6020   -2.7120    0.3010 H         1 MOL      0.121100
-      6 C4         -0.9020   -1.5620    0.9230 C.2       1 MOL     -0.137100
-      7 H4         -0.3490   -0.6430    0.7950 H         1 MOL      0.121100
-      8 C3         -0.4320   -2.4080    1.8900 C.2       1 MOL     -0.208700
-      9 H5          0.4320   -2.1920    2.4530 H         1 MOL      0.113000
-     10 H6         -0.9710   -3.3680    2.0660 H         1 MOL      0.111700
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    4 2   
-     4    4    5 1   
-     5    4    6 1   
-     6    6    7 1   
-     7    6    8 2   
-     8    8    9 1   
-     9    8   10 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 s10         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_5123639.mol2 b/mol2files_sybyl/mobley_5123639.mol2
deleted file mode 100644
index e073bd33..00000000
--- a/mol2files_sybyl/mobley_5123639.mol2
+++ /dev/null
@@ -1,49 +0,0 @@
-@<TRIPOS>MOLECULE
-4_methylpentan_2_ol
-   21    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.0908   -0.8788   -2.1936 C.3       1 MOL        -0.0875
-      2 C2         -1.0610    0.5650   -0.1496 C.3       1 MOL        -0.0875
-      3 C3          1.9552    2.3018   -3.0394 C.3       1 MOL        -0.1281
-      4 C4         -0.3932    1.5685   -2.3523 C.3       1 MOL        -0.0817
-      5 C5         -1.3046    0.5383   -1.6612 C.3       1 MOL        -0.0627
-      6 C6          1.1132    1.2947   -2.2678 C.3       1 MOL         0.1427
-      7 O1          1.4812    1.3583   -0.8884 O.3       1 MOL        -0.6028
-      8 H1         -0.0426   -1.1828   -2.1035 H         1 MOL         0.0333
-      9 H2         -1.3800   -0.9565   -3.2459 H         1 MOL         0.0333
-     10 H3         -1.7003   -1.5988   -1.6366 H         1 MOL         0.0333
-     11 H4         -1.2457    1.5650    0.2569 H         1 MOL         0.0333
-     12 H5         -1.7313   -0.1320    0.3646 H         1 MOL         0.0333
-     13 H6         -0.0301    0.2849    0.0928 H         1 MOL         0.0333
-     14 H7          1.7513    3.3232   -2.7000 H         1 MOL         0.0415
-     15 H8          3.0217    2.1215   -2.8656 H         1 MOL         0.0415
-     16 H9          1.7730    2.2450   -4.1159 H         1 MOL         0.0415
-     17 H10        -0.5859    2.5666   -1.9347 H         1 MOL         0.0484
-     18 H11        -0.6765    1.6478   -3.4111 H         1 MOL         0.0484
-     19 H12        -2.3523    0.8149   -1.8277 H         1 MOL         0.0461
-     20 H13         1.3352    0.2794   -2.6120 H         1 MOL         0.0432
-     21 H14         2.1974    2.0076   -0.8273 H         1 MOL         0.3972
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    5 1
-     3    3    6 1
-     4    4    5 1
-     5    4    6 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    6   20 1
-    20    7   21 1
diff --git a/mol2files_sybyl/mobley_5157661.mol2 b/mol2files_sybyl/mobley_5157661.mol2
deleted file mode 100644
index 66bf7194..00000000
--- a/mol2files_sybyl/mobley_5157661.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-LEU
-   14    13     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -0.3000    0.2800   -1.4500 C.3       1 MOL     -0.089600
-      2 H1          0.2800   -0.5200   -1.9200 H         1 MOL      0.033200
-      3 H2         -1.3600    0.1900   -1.6700 H         1 MOL      0.032400
-      4 H3         -0.0200    1.2700   -1.7900 H         1 MOL      0.032600
-      5 C4         -0.0800    0.2800    0.0600 C.3       1 MOL     -0.070200
-      6 H5         -0.5400    1.1400    0.5400 H         1 MOL      0.044300
-      7 C3         -0.9100   -0.8600    0.6500 C.3       1 MOL     -0.089600
-      8 H6         -0.9800   -1.0200    1.7200 H         1 MOL      0.032400
-      9 H7         -0.7600   -1.8800    0.2700 H         1 MOL      0.033200
-     10 H8         -1.8700   -0.5900    0.2100 H         1 MOL      0.032500
-     11 C2          1.3800    0.3700    0.5100 C.3       1 MOL     -0.089600
-     12 H9          1.4900   -0.3400    1.3300 H         1 MOL      0.032600
-     13 H10         1.7200    1.4000    0.6400 H         1 MOL      0.032400
-     14 H4          2.0700   -0.1500   -0.1500 H         1 MOL      0.033200
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    1    3 1   
-     3    1    4 1   
-     4    1    5 1   
-     5    5    6 1   
-     6    5    7 1   
-     7    5   11 1   
-     8    7    8 1   
-     9    7    9 1   
-    10    7   10 1   
-    11   11   12 1   
-    12   11   13 1   
-    13   11   14 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 LEU         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_5200358.mol2 b/mol2files_sybyl/mobley_5200358.mol2
deleted file mode 100644
index abe219be..00000000
--- a/mol2files_sybyl/mobley_5200358.mol2
+++ /dev/null
@@ -1,59 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08008_AM1BCC_v1_0
-   26    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.4775   -0.7668   -0.5653 C.2       1 MOL         0.3967
-      2 C2         -0.0238   -1.8313   -2.6917 C.2       1 MOL         0.7549
-      3 C3          0.6943    0.4413    0.7492 C.3       1 MOL        -0.0859
-      4 C4          2.0353    1.6619   -1.0365 C.3       1 MOL        -0.0859
-      5 C5         -2.0371   -1.8761   -4.0901 C.3       1 MOL         0.0864
-      6 C6          2.9301    2.6733    1.7996 C.3       1 MOL        -0.0348
-      7 C7          2.0464    0.5771    0.0429 C.3       1 MOL         0.0012
-      8 N1          1.8502   -1.5177   -1.4243 N.2       1 MOL        -0.4460
-      9 N2         -1.2173   -1.2737   -3.0748 N.am      1 MOL        -0.5573
-     10 O1          0.3855   -2.9130   -3.0929 O.2       1 MOL        -0.5292
-     11 O2          0.6154   -0.9847   -1.8184 O.3       1 MOL        -0.1923
-     12 S1          3.3465    0.9722    1.3355 S.3       1 MOL        -0.3025
-     13 H1          3.4586   -1.1630   -0.2494 H         1 MOL         0.0294
-     14 H2          0.4117    1.3503    1.2890 H         1 MOL         0.0491
-     15 H3         -0.1176    0.2503    0.0406 H         1 MOL         0.0491
-     16 H4          0.6951   -0.3938    1.4597 H         1 MOL         0.0491
-     17 H5          1.7069    2.6304   -0.6454 H         1 MOL         0.0491
-     18 H6          1.3468    1.4177   -1.8517 H         1 MOL         0.0491
-     19 H7          3.0250    1.7868   -1.4914 H         1 MOL         0.0491
-     20 H8         -1.6205   -1.6267   -5.0696 H         1 MOL         0.0482
-     21 H9         -3.0487   -1.4726   -4.0054 H         1 MOL         0.0482
-     22 H10        -2.0573   -2.9626   -3.9699 H         1 MOL         0.0482
-     23 H11         3.5688    2.9683    2.6373 H         1 MOL         0.0645
-     24 H12         1.8918    2.7617    2.1245 H         1 MOL         0.0645
-     25 H13         3.1278    3.3621    0.9749 H         1 MOL         0.0645
-     26 H14        -1.3800   -0.3190   -2.7915 H         1 MOL         0.3330
-@<TRIPOS>BOND
-     1    1    7 1
-     2    1    8 2
-     3    2    9 am
-     4    2   10 2
-     5    2   11 1
-     6    3    7 1
-     7    4    7 1
-     8    5    9 1
-     9    6   12 1
-    10    7   12 1
-    11    8   11 1
-    12    1   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    5   22 1
-    22    6   23 1
-    23    6   24 1
-    24    6   25 1
-    25    9   26 1
diff --git a/mol2files_sybyl/mobley_5220185.mol2 b/mol2files_sybyl/mobley_5220185.mol2
deleted file mode 100644
index b4c992c2..00000000
--- a/mol2files_sybyl/mobley_5220185.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-2_ethylpyrazine
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.7559   -1.1746    0.4303 C.ar      1 MOL         0.2733
-      2 C2         -0.4277   -0.9882    0.1159 C.ar      1 MOL         0.2853
-      3 C3         -1.4465   -3.4402    0.3942 C.ar      1 MOL         0.2787
-      4 C4         -0.1183   -3.2537    0.0799 C.ar      1 MOL         0.3004
-      5 C5          1.4586   -4.8585    1.1865 C.3       1 MOL        -0.0887
-      6 C6          0.7837   -4.4227   -0.1125 C.3       1 MOL        -0.1261
-      7 N1         -2.2892   -2.4040    0.5751 N.ar      1 MOL        -0.6276
-      8 N2          0.4150   -2.0243   -0.0647 N.ar      1 MOL        -0.6315
-      9 H1         -2.4324   -0.3415    0.5754 H         1 MOL         0.0336
-     10 H2          0.0000   -0.0000   -0.0002 H         1 MOL         0.0330
-     11 H3         -1.8820   -4.4254    0.5127 H         1 MOL         0.0329
-     12 H4          2.0654   -4.0479    1.6041 H         1 MOL         0.0403
-     13 H5          2.1135   -5.7185    1.0152 H         1 MOL         0.0403
-     14 H6          0.7148   -5.1430    1.9385 H         1 MOL         0.0403
-     15 H7          0.2253   -5.2771   -0.5300 H         1 MOL         0.0578
-     16 H8          1.5609   -4.1923   -0.8602 H         1 MOL         0.0578
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    7 ar
-     3    2    8 ar
-     4    3    4 ar
-     5    3    7 ar
-     6    4    6 1
-     7    4    8 ar
-     8    5    6 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    5   12 1
-    13    5   13 1
-    14    5   14 1
-    15    6   15 1
-    16    6   16 1
diff --git a/mol2files_sybyl/mobley_525934.mol2 b/mol2files_sybyl/mobley_525934.mol2
deleted file mode 100644
index abdf00b5..00000000
--- a/mol2files_sybyl/mobley_525934.mol2
+++ /dev/null
@@ -1,22 +0,0 @@
-@<TRIPOS>MOLECULE
-res
-    6     5     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H11        -1.7290    0.3590   -0.5740 H         1 MOL      0.080100
-      2 C1         -0.7000    0.0560   -0.6690 C.3       1 MOL     -0.023800
-      3 H12        -0.5790   -1.0380   -0.4440 H         1 MOL      0.055500
-      4 H13        -0.3030    0.2300   -1.6890 H         1 MOL      0.055400
-      5 S1          0.3030    1.0070    0.5120 S.3       1 MOL     -0.363400
-      6 H1          1.4920    0.4060    0.2160 H         1 MOL      0.196200
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    4 1   
-     4    2    5 1   
-     5    5    6 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 res         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_5263791.mol2 b/mol2files_sybyl/mobley_5263791.mol2
deleted file mode 100644
index 4e63be10..00000000
--- a/mol2files_sybyl/mobley_5263791.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-1_ethylnaphthalene
-   24    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5682   -2.0626    0.2276 C.ar      1 MOL        -0.1284
-      2 C2          0.3420   -1.0307    0.0184 C.ar      1 MOL        -0.1291
-      3 C3          3.0392   -5.3112   -0.1006 C.ar      1 MOL        -0.1248
-      4 C4         -0.1295   -3.3868    0.2509 C.ar      1 MOL        -0.1182
-      5 C5          1.6942   -1.3191   -0.1681 C.ar      1 MOL        -0.1193
-      6 C6          1.6869   -5.0226    0.0857 C.ar      1 MOL        -0.1221
-      7 C7          3.9495   -4.2793   -0.3094 C.ar      1 MOL        -0.1298
-      8 C8          1.2279   -3.6954    0.0653 C.ar      1 MOL        -0.0356
-      9 C9          2.1534   -2.6461   -0.1474 C.ar      1 MOL        -0.0295
-     10 C10         3.5108   -2.9550   -0.3332 C.ar      1 MOL        -0.0519
-     11 C11         5.1501   -1.3915    0.7414 C.3       1 MOL        -0.0883
-     12 C12         4.5424   -1.8938   -0.5630 C.3       1 MOL        -0.0482
-     13 H1         -1.6210   -1.8375    0.3714 H         1 MOL         0.1316
-     14 H2         -0.0010   -0.0004   -0.0001 H         1 MOL         0.1310
-     15 H3          3.3815   -6.3418   -0.0815 H         1 MOL         0.1313
-     16 H4         -0.8587   -4.1774    0.4165 H         1 MOL         0.1316
-     17 H5          2.3743   -0.4857   -0.3288 H         1 MOL         0.1332
-     18 H6          0.9934   -5.8453    0.2481 H         1 MOL         0.1317
-     19 H7          5.0007   -4.5162   -0.4523 H         1 MOL         0.1323
-     20 H8          4.3833   -0.9604    1.3939 H         1 MOL         0.0361
-     21 H9          5.8997   -0.6191    0.5429 H         1 MOL         0.0361
-     22 H10         5.6381   -2.2052    1.2885 H         1 MOL         0.0361
-     23 H11         5.3417   -2.2783   -1.2130 H         1 MOL         0.0470
-     24 H12         4.0990   -1.0477   -1.1080 H         1 MOL         0.0470
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6    8 ar
-     9    7   10 ar
-    10    8    9 ar
-    11    9   10 ar
-    12   10   12 1
-    13   11   12 1
-    14    1   13 1
-    15    2   14 1
-    16    3   15 1
-    17    4   16 1
-    18    5   17 1
-    19    6   18 1
-    20    7   19 1
-    21   11   20 1
-    22   11   21 1
-    23   11   22 1
-    24   12   23 1
-    25   12   24 1
diff --git a/mol2files_sybyl/mobley_52782.mol2 b/mol2files_sybyl/mobley_52782.mol2
deleted file mode 100644
index 58ea77c5..00000000
--- a/mol2files_sybyl/mobley_52782.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08001_AM1BCC_v1_0
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.8790    0.4226    0.4536 C.3       1 MOL         0.1315
-      2 C2         -2.1580   -0.2058   -0.0925 C.3       1 MOL         0.1315
-      3 N1          0.2716    0.8359    2.4765 N.pl3     1 MOL         0.3828
-      4 N2         -3.2246   -2.2947   -0.3843 N.pl3     1 MOL         0.3828
-      5 O1          0.2743    0.7167    3.6994 O.3       1 MOL        -0.1656
-      6 O2          1.1004    1.3563    1.7284 O.2       1 MOL        -0.1656
-      7 O3         -3.1605   -3.5115   -0.2260 O.3       1 MOL        -0.1656
-      8 O4         -4.1134   -1.6061   -0.8872 O.2       1 MOL        -0.1656
-      9 O5         -0.8844    0.2840    1.8743 O.3       1 MOL        -0.3574
-     10 O6         -2.0752   -1.6189    0.0911 O.3       1 MOL        -0.3574
-     11 H1         -0.8635    1.4850    0.1828 H         1 MOL         0.0872
-     12 H2         -0.0094   -0.0962    0.0317 H         1 MOL         0.0872
-     13 H3         -2.2381    0.0274   -1.1609 H         1 MOL         0.0872
-     14 H4         -3.0216    0.1912    0.4550 H         1 MOL         0.0872
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    9 1
-     3    2   10 1
-     4    3    5 1
-     5    3    6 2
-     6    3    9 1
-     7    4    7 1
-     8    4    8 2
-     9    4   10 1
-    10    1   11 1
-    11    1   12 1
-    12    2   13 1
-    13    2   14 1
diff --git a/mol2files_sybyl/mobley_5282042.mol2 b/mol2files_sybyl/mobley_5282042.mol2
deleted file mode 100644
index 4c34b2b7..00000000
--- a/mol2files_sybyl/mobley_5282042.mol2
+++ /dev/null
@@ -1,98 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_024
-   44    46     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.8660    1.0810    6.7820 C.ar      1 MOL        -0.1350
-      2 C2          0.9650   -0.4230    0.5620 C.ar      1 MOL        -0.1350
-      3 C3          5.1180    0.5220    6.5790 C.ar      1 MOL        -0.1255
-      4 C4          1.7760   -1.4230    0.0320 C.ar      1 MOL        -0.1255
-      5 C5          2.7820    0.6460    6.0200 C.ar      1 MOL        -0.1185
-      6 C6          0.9430   -0.1990    1.9390 C.ar      1 MOL        -0.1185
-      7 C7          5.2810   -0.4680    5.6120 C.ar      1 MOL        -0.1340
-      8 C8          2.5700   -2.1990    0.8760 C.ar      1 MOL        -0.1340
-      9 C9          2.9210   -0.3680    5.0470 C.ar      1 MOL        -0.0418
-     10 C10         1.7350   -0.9780    2.7960 C.ar      1 MOL        -0.0418
-     11 C11         4.1980   -0.9340    4.8350 C.ar      1 MOL        -0.0593
-     12 C12         2.5580   -1.9830    2.2620 C.ar      1 MOL        -0.0593
-     13 C13         1.7210   -0.7510    4.2570 C.2       1 MOL        -0.0154
-     14 C14         0.5610   -1.0060    4.8940 C.2       1 MOL        -0.1462
-     15 C15         4.5480   -1.9880    3.8000 C.3       1 MOL        -0.0316
-     16 C16         3.4250   -2.8150    3.1720 C.3       1 MOL        -0.0316
-     17 C17        -3.8880   -2.9650    5.3890 C.3       1 MOL         0.1561
-     18 C18        -2.6370   -3.6840    3.4670 C.3       1 MOL         0.1561
-     19 C19        -0.7020   -1.3980    4.1940 C.3       1 MOL        -0.0572
-     20 C20        -1.6220   -2.2260    5.0850 C.3       1 MOL         0.1748
-     21 N1         -2.8460   -2.5840    4.4220 N.3       1 MOL        -0.7396
-     22 H1          3.7270    1.8490    7.5370 H         1 MOL         0.1315
-     23 H2          0.3470    0.1810   -0.0950 H         1 MOL         0.1315
-     24 H3          5.9650    0.8460    7.1760 H         1 MOL         0.1310
-     25 H4          1.7900   -1.6000   -1.0400 H         1 MOL         0.1310
-     26 H5          1.8140    1.1080    6.2080 H         1 MOL         0.1345
-     27 H6          0.3020    0.5850    2.3340 H         1 MOL         0.1345
-     28 H7          6.2750   -0.8870    5.4650 H         1 MOL         0.1300
-     29 H8          3.1960   -2.9760    0.4450 H         1 MOL         0.1300
-     30 H9          0.5390   -0.9120    5.9720 H         1 MOL         0.1270
-     31 H10         5.0570   -1.4770    2.9710 H         1 MOL         0.0527
-     32 H11         5.2840   -2.6660    4.2550 H         1 MOL         0.0527
-     33 H12         2.8090   -3.2320    3.9780 H         1 MOL         0.0527
-     34 H13         3.8240   -3.6790    2.6250 H         1 MOL         0.0527
-     35 H14        -4.0520   -2.1540    6.1030 H         1 MOL         0.0307
-     36 H15        -3.5850   -3.8610    5.9370 H         1 MOL         0.0307
-     37 H16        -4.8280   -3.1720    4.8700 H         1 MOL         0.0307
-     38 H17        -1.8650   -3.4110    2.7430 H         1 MOL         0.0307
-     39 H18        -3.5640   -3.8980    2.9290 H         1 MOL         0.0307
-     40 H19        -2.3210   -4.5880    3.9950 H         1 MOL         0.0307
-     41 H20        -0.4860   -1.9480    3.2690 H         1 MOL         0.0612
-     42 H21        -1.2220   -0.4780    3.9030 H         1 MOL         0.0612
-     43 H22        -1.8970   -1.6510    5.9750 H         1 MOL         0.0312
-     44 H23        -1.1390   -3.1520    5.4150 H         1 MOL         0.0312
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7   11 ar
-    10    8   12 ar
-    11    9   11 ar
-    12    9   13 1
-    13   10   12 ar
-    14   10   13 1
-    15   11   15 1
-    16   12   16 1
-    17   13   14 2
-    18   14   19 1
-    19   15   16 1
-    20   17   21 1
-    21   18   21 1
-    22   19   20 1
-    23   20   21 1
-    24    1   22 1
-    25    2   23 1
-    26    3   24 1
-    27    4   25 1
-    28    5   26 1
-    29    6   27 1
-    30    7   28 1
-    31    8   29 1
-    32   14   30 1
-    33   15   31 1
-    34   15   32 1
-    35   16   33 1
-    36   16   34 1
-    37   17   35 1
-    38   17   36 1
-    39   17   37 1
-    40   18   38 1
-    41   18   39 1
-    42   18   40 1
-    43   19   41 1
-    44   19   42 1
-    45   20   43 1
-    46   20   44 1
diff --git a/mol2files_sybyl/mobley_5286200.mol2 b/mol2files_sybyl/mobley_5286200.mol2
deleted file mode 100644
index 57836e57..00000000
--- a/mol2files_sybyl/mobley_5286200.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-14_dichlorobutane
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8978   -0.5217    0.3539 C.3       1 MOL        -0.0907
-      2 C2          2.0855    0.4471    0.3015 C.3       1 MOL        -0.0907
-      3 C3          0.6160   -1.0495    1.7578 C.3       1 MOL         0.0404
-      4 C4          2.3215    1.0320   -1.0881 C.3       1 MOL         0.0404
-      5 Cl1         1.9965   -1.9549    2.4197 Cl        1 MOL        -0.1968
-      6 Cl2         2.6839   -0.2282   -2.2898 Cl        1 MOL        -0.1968
-      7 H1          1.0605   -1.3657   -0.3264 H         1 MOL         0.0593
-      8 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0593
-      9 H3          3.0001   -0.0477    0.6483 H         1 MOL         0.0593
-     10 H4          1.8950    1.2777    0.9924 H         1 MOL         0.0593
-     11 H5          0.3853   -0.2331    2.4489 H         1 MOL         0.0643
-     12 H6         -0.2387   -1.7322    1.7377 H         1 MOL         0.0643
-     13 H7          1.4468    1.5894   -1.4369 H         1 MOL         0.0643
-     14 H8          3.1760    1.7150   -1.0678 H         1 MOL         0.0643
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    4   13 1
-    13    4   14 1
diff --git a/mol2files_sybyl/mobley_5311804.mol2 b/mol2files_sybyl/mobley_5311804.mol2
deleted file mode 100644
index 402a855c..00000000
--- a/mol2files_sybyl/mobley_5311804.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-benzyl_alcohol
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1215
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1327
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1327
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1125
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1125
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1266
-      7 C7          1.8328   -0.9437    4.1709 C.3       1 MOL         0.1670
-      8 O1          2.4730    0.2424    4.6249 O.3       1 MOL        -0.5964
-      9 H1          1.8979   -1.0612   -1.1948 H         1 MOL         0.1325
-     10 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1331
-     11 H3          3.7655   -2.0682    0.0906 H         1 MOL         0.1331
-     12 H4         -0.0347    0.0567    2.4718 H         1 MOL         0.1345
-     13 H5          3.7404   -2.0171    2.5631 H         1 MOL         0.1345
-     14 H6          0.8054   -0.9589    4.5597 H         1 MOL         0.0491
-     15 H7          2.3572   -1.8117    4.5934 H         1 MOL         0.0491
-     16 H8          2.4691    0.8644    3.8798 H         1 MOL         0.4020
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
diff --git a/mol2files_sybyl/mobley_5326154.mol2 b/mol2files_sybyl/mobley_5326154.mol2
deleted file mode 100644
index 3954a34d..00000000
--- a/mol2files_sybyl/mobley_5326154.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-NN_dimethylaniline
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1856
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.0879
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0879
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.2062
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.2062
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1998
-      7 C7          0.5753   -0.9576    4.8090 C.3       1 MOL         0.2224
-      8 C8          3.0745   -0.9181    4.8385 C.3       1 MOL         0.2224
-      9 N1          1.8337   -0.9465    4.0899 N.pl3     1 MOL        -0.7108
-     10 H1          1.8974   -1.0609   -1.1947 H         1 MOL         0.1292
-     11 H2          0.0001   -0.0003   -0.0006 H         1 MOL         0.1261
-     12 H3          3.7655   -2.0684    0.0912 H         1 MOL         0.1261
-     13 H4         -0.0360    0.0562    2.4705 H         1 MOL         0.1300
-     14 H5          3.7416   -2.0175    2.5613 H         1 MOL         0.1300
-     15 H6          0.1058    0.0283    4.7599 H         1 MOL         0.0331
-     16 H7          0.7418   -1.2163    5.8582 H         1 MOL         0.0331
-     17 H8         -0.1042   -1.6932    4.3703 H         1 MOL         0.0331
-     18 H9          2.9530   -0.3188    5.7446 H         1 MOL         0.0331
-     19 H10         3.8721   -0.4807    4.2318 H         1 MOL         0.0331
-     20 H11         3.3672   -1.9321    5.1238 H         1 MOL         0.0331
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    9 1
-     8    7    9 1
-     9    8    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
diff --git a/mol2files_sybyl/mobley_5346580.mol2 b/mol2files_sybyl/mobley_5346580.mol2
deleted file mode 100644
index 81a43fb7..00000000
--- a/mol2files_sybyl/mobley_5346580.mol2
+++ /dev/null
@@ -1,45 +0,0 @@
-@<TRIPOS>MOLECULE
-33_dimethylbutan_2_one
-   19    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.9541   -0.8993   -0.0332 C.2       1 MOL         0.5654
-      2 C2         -0.6286   -0.3787   -0.5367 C.3       1 MOL        -0.1962
-      3 C3         -1.8402    0.0713    2.2688 C.3       1 MOL        -0.0813
-      4 C4         -1.1119   -2.3073    1.8941 C.3       1 MOL        -0.0813
-      5 C5         -3.5277   -1.7025    1.7550 C.3       1 MOL        -0.0813
-      6 C6         -2.0979   -1.2116    1.4689 C.3       1 MOL        -0.1500
-      7 O1         -2.8917   -1.0445   -0.8212 O.2       1 MOL        -0.5291
-      8 H1         -0.7436   -0.0321   -1.5682 H         1 MOL         0.0625
-      9 H2         -0.2945    0.4659    0.0687 H         1 MOL         0.0625
-     10 H3          0.1158   -1.1778   -0.5203 H         1 MOL         0.0625
-     11 H4         -0.8113    0.4258    2.1446 H         1 MOL         0.0407
-     12 H5         -2.5035    0.8803    1.9416 H         1 MOL         0.0407
-     13 H6         -2.0065   -0.0891    3.3399 H         1 MOL         0.0407
-     14 H7         -0.0721   -1.9745    1.8036 H         1 MOL         0.0407
-     15 H8         -1.2255   -3.2027    1.2723 H         1 MOL         0.0407
-     16 H9         -1.2694   -2.5994    2.9386 H         1 MOL         0.0407
-     17 H10        -3.7614   -2.6001    1.1708 H         1 MOL         0.0407
-     18 H11        -4.2718   -0.9402    1.4959 H         1 MOL         0.0407
-     19 H12        -3.6603   -1.9474    2.8149 H         1 MOL         0.0407
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    6 1
-     3    1    7 2
-     4    3    6 1
-     5    4    6 1
-     6    5    6 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    5   19 1
diff --git a/mol2files_sybyl/mobley_5347550.mol2 b/mol2files_sybyl/mobley_5347550.mol2
deleted file mode 100644
index 1bc8d8a3..00000000
--- a/mol2files_sybyl/mobley_5347550.mol2
+++ /dev/null
@@ -1,31 +0,0 @@
-@<TRIPOS>MOLECULE
-methoxyflurane
-   12    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.1039   -0.6279    0.8892 C.3       1 MOL         0.1221
-      2 C2          2.2982   -1.0595    3.6818 C.3       1 MOL         0.1011
-      3 C3          1.0259   -1.2531    2.8738 C.3       1 MOL         0.6010
-      4 O1          1.0674   -0.4786    1.6791 O.3       1 MOL        -0.4374
-      5 F1         -0.0653   -0.9058    3.5984 F         1 MOL        -0.2328
-      6 F2          0.8923   -2.5596    2.5312 F         1 MOL        -0.2328
-      7 Cl1         2.5218    0.6541    4.1193 Cl        1 MOL        -0.1014
-      8 Cl2         2.2549   -2.0459    5.1645 Cl        1 MOL        -0.1014
-      9 H1          0.0060   -1.4951    0.2335 H         1 MOL         0.0541
-     10 H2         -0.2605    0.2751    0.2938 H         1 MOL         0.0541
-     11 H3         -0.9610   -0.7797    1.5496 H         1 MOL         0.0541
-     12 H4          3.1747   -1.3677    3.1047 H         1 MOL         0.1192
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    3 1
-     3    2    7 1
-     4    2    8 1
-     5    3    4 1
-     6    3    5 1
-     7    3    6 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
diff --git a/mol2files_sybyl/mobley_5393242.mol2 b/mol2files_sybyl/mobley_5393242.mol2
deleted file mode 100644
index 697c0234..00000000
--- a/mol2files_sybyl/mobley_5393242.mol2
+++ /dev/null
@@ -1,88 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08024_AM1BCC_v1_0
-   40    40     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.3333    0.3158   -5.9138 C.ar      1 MOL        -0.3659
-      2 C2         -2.2635    0.1680   -6.9192 C.ar      1 MOL         0.4834
-      3 C3         -1.7527   -0.0382   -4.6553 C.ar      1 MOL         0.6762
-      4 C4         -3.8216   -0.6119   -5.4134 C.ar      1 MOL         0.7258
-      5 C5         -1.9149    0.5232   -8.3326 C.3       1 MOL        -0.1579
-      6 C6         -3.7947    1.9991   -0.2585 C.3       1 MOL        -0.1114
-      7 C7          2.3055    0.8868   -0.9923 C.3       1 MOL        -0.1114
-      8 C8         -5.9392   -0.2609   -4.1204 C.3       1 MOL        -0.0972
-      9 C9         -5.1683   -2.5913   -4.6915 C.3       1 MOL        -0.0972
-     10 C10        -2.9051    0.7829   -0.4160 C.3       1 MOL         0.1752
-     11 C11         1.3017   -0.1322   -1.4918 C.3       1 MOL         0.1752
-     12 C12        -5.2153   -1.1333   -5.1460 C.3       1 MOL        -0.0975
-     13 N1         -3.5091   -0.2930   -6.6843 N.ar      1 MOL        -0.7153
-     14 N2         -2.9748   -0.5010   -4.3758 N.ar      1 MOL        -0.8285
-     15 O1         -0.8560    0.1030   -3.6305 O.3       1 MOL        -0.5359
-     16 O2         -2.4180    0.7514   -1.7450 O.3       1 MOL        -0.5373
-     17 O3         -0.0023    0.3941   -1.3105 O.3       1 MOL        -0.5373
-     18 P1         -1.2379   -0.2966   -2.1126 P.3       1 MOL         1.2127
-     19 S1         -1.5124   -2.1747   -1.6852 S.2       1 MOL        -0.5290
-     20 H1         -0.3353    0.6881   -6.0981 H         1 MOL         0.1739
-     21 H2         -1.0745   -0.0860   -8.6795 H         1 MOL         0.0642
-     22 H3         -2.7636    0.3442   -9.0006 H         1 MOL         0.0642
-     23 H4         -1.6446    1.5815   -8.4012 H         1 MOL         0.0642
-     24 H5         -3.2357    2.9162   -0.4723 H         1 MOL         0.0503
-     25 H6         -4.6281    1.9614   -0.9681 H         1 MOL         0.0503
-     26 H7         -4.1974    2.0594    0.7565 H         1 MOL         0.0503
-     27 H8          2.2063    1.8275   -1.5439 H         1 MOL         0.0503
-     28 H9          2.1294    1.1166    0.0638 H         1 MOL         0.0503
-     29 H10         3.3280    0.5164   -1.1071 H         1 MOL         0.0503
-     30 H11        -5.4409   -0.2820   -3.1444 H         1 MOL         0.0486
-     31 H12        -6.9689   -0.6058   -3.9780 H         1 MOL         0.0486
-     32 H13        -5.9767    0.7829   -4.4516 H         1 MOL         0.0486
-     33 H14        -4.6352   -2.7026   -3.7407 H         1 MOL         0.0486
-     34 H15        -4.6589   -3.2169   -5.4331 H         1 MOL         0.0486
-     35 H16        -6.1806   -2.9870   -4.5564 H         1 MOL         0.0486
-     36 H17        -3.4819   -0.1254   -0.2191 H         1 MOL         0.0596
-     37 H18        -2.0704    0.8355    0.2898 H         1 MOL         0.0596
-     38 H19         1.3986   -1.0601   -0.9205 H         1 MOL         0.0596
-     39 H20         1.4821   -0.3456   -2.5499 H         1 MOL         0.0596
-     40 H21        -5.7840   -1.0902   -6.0838 H         1 MOL         0.0752
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 1
-     4    2   13 ar
-     5    3   14 ar
-     6    3   15 1
-     7    4   12 1
-     8    4   13 ar
-     9    4   14 ar
-    10    6   10 1
-    11    7   11 1
-    12    8   12 1
-    13    9   12 1
-    14   10   16 1
-    15   11   17 1
-    16   15   18 1
-    17   16   18 1
-    18   17   18 1
-    19   18   19 2
-    20    1   20 1
-    21    5   21 1
-    22    5   22 1
-    23    5   23 1
-    24    6   24 1
-    25    6   25 1
-    26    6   26 1
-    27    7   27 1
-    28    7   28 1
-    29    7   29 1
-    30    8   30 1
-    31    8   31 1
-    32    8   32 1
-    33    9   33 1
-    34    9   34 1
-    35    9   35 1
-    36   10   36 1
-    37   10   37 1
-    38   11   38 1
-    39   11   39 1
-    40   12   40 1
diff --git a/mol2files_sybyl/mobley_5445548.mol2 b/mol2files_sybyl/mobley_5445548.mol2
deleted file mode 100644
index 9cc15922..00000000
--- a/mol2files_sybyl/mobley_5445548.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-isopropylbenzene
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1333
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1290
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1290
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1265
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1265
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0635
-      7 C7          2.5110    0.3167    4.7402 C.3       1 MOL        -0.0849
-      8 C8          2.4627   -2.2031    4.7955 C.3       1 MOL        -0.0849
-      9 C9          1.8328   -0.9437    4.1709 C.3       1 MOL        -0.0331
-     10 H1          1.8979   -1.0612   -1.1948 H         1 MOL         0.1298
-     11 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1296
-     12 H3          3.7655   -2.0682    0.0906 H         1 MOL         0.1296
-     13 H4         -0.0347    0.0567    2.4718 H         1 MOL         0.1309
-     14 H5          3.7404   -2.0171    2.5631 H         1 MOL         0.1309
-     15 H6          3.5791    0.3439    4.4987 H         1 MOL         0.0352
-     16 H7          2.4156    0.3653    5.8304 H         1 MOL         0.0352
-     17 H8          2.0514    1.2197    4.3229 H         1 MOL         0.0352
-     18 H9          1.9704   -3.1054    4.4158 H         1 MOL         0.0352
-     19 H10         2.3639   -2.2013    5.8865 H         1 MOL         0.0352
-     20 H11         3.5296   -2.2800    4.5589 H         1 MOL         0.0352
-     21 H12         0.7874   -0.9159    4.5329 H         1 MOL         0.0487
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    9 1
-     8    7    9 1
-     9    8    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_5449201.mol2 b/mol2files_sybyl/mobley_5449201.mol2
deleted file mode 100644
index c80af0e8..00000000
--- a/mol2files_sybyl/mobley_5449201.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-ZINC01698513
-   17    16     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C1         -5.0440   -7.2750   -3.2750 C.3       1 MOL     -0.092400
-      2 C2         -5.2060   -6.2520   -2.1620 C.3       1 MOL     -0.080300
-      3 C3         -3.8950   -6.0350   -1.4060 C.3       1 MOL     -0.079400
-      4 C4         -4.0620   -5.0060   -0.2890 C.3       1 MOL     -0.080200
-      5 C5         -2.7600   -4.7870    0.4660 C.3       1 MOL     -0.092400
-      6 H1         -5.9930   -7.4150   -3.8020 H         1 MOL      0.032100
-      7 H2         -4.2960   -6.9480   -4.0040 H         1 MOL      0.032300
-      8 H3         -4.7330   -8.2450   -2.8740 H         1 MOL      0.032400
-      9 H4         -5.5490   -5.3040   -2.5930 H         1 MOL      0.038100
-     10 H5         -5.9830   -6.5940   -1.4700 H         1 MOL      0.038100
-     11 H6         -3.5540   -6.9870   -0.9810 H         1 MOL      0.039400
-     12 H7         -3.1190   -5.6970   -2.1050 H         1 MOL      0.039300
-     13 H8         -4.3980   -4.0510   -0.7090 H         1 MOL      0.038100
-     14 H9         -4.8330   -5.3410    0.4140 H         1 MOL      0.038000
-     15 H10        -2.9020   -4.0480    1.2600 H         1 MOL      0.032100
-     16 H11        -2.4120   -5.7170    0.9260 H         1 MOL      0.032400
-     17 H12        -1.9750   -4.4200   -0.2030 H         1 MOL      0.032400
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    1    6 1   
-     3    1    7 1   
-     4    1    8 1   
-     5    2    3 1   
-     6    2    9 1   
-     7    2   10 1   
-     8    3    4 1   
-     9    3   11 1   
-    10    3   12 1   
-    11    4    5 1   
-    12    4   13 1   
-    13    4   14 1   
-    14    5   15 1   
-    15    5   16 1   
-    16    5   17 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 MOL         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_5467162.mol2 b/mol2files_sybyl/mobley_5467162.mol2
deleted file mode 100644
index abdc2035..00000000
--- a/mol2files_sybyl/mobley_5467162.mol2
+++ /dev/null
@@ -1,58 +0,0 @@
-@<TRIPOS>MOLECULE
-4_tert_butylphenol
-   25    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.9659   -1.0091    2.4083 C.ar      1 MOL        -0.0927
-      2 C2         -3.2644   -1.5027    1.8512 C.ar      1 MOL        -0.0927
-      3 C3         -0.9817   -2.0203    3.3690 C.ar      1 MOL        -0.1843
-      4 C4         -3.2802   -2.5138    2.8120 C.ar      1 MOL        -0.1843
-      5 C5         -2.1077   -0.7840    1.6815 C.ar      1 MOL        -0.0898
-      6 C6         -2.1388   -2.7726    3.5709 C.ar      1 MOL         0.1196
-      7 C7         -1.0055    0.0255   -0.4341 C.3       1 MOL        -0.0828
-      8 C8         -1.7775    1.6835    1.2954 C.3       1 MOL        -0.0828
-      9 C9         -3.4286    0.4950   -0.1338 C.3       1 MOL        -0.0828
-     10 C10        -2.0904    0.3299    0.6216 C.3       1 MOL        -0.0150
-     11 O1         -2.1536   -3.7584    4.5093 O.3       1 MOL        -0.4999
-     12 H1         -0.0596   -0.4287    2.2572 H         1 MOL         0.1349
-     13 H2         -4.1582   -1.3086    1.2641 H         1 MOL         0.1349
-     14 H3         -0.0895   -2.2184    3.9569 H         1 MOL         0.1403
-     15 H4         -4.1843   -3.0970    2.9641 H         1 MOL         0.1403
-     16 H5         -0.9950    0.7883   -1.2214 H         1 MOL         0.0354
-     17 H6          0.0000    0.0000    0.0000 H         1 MOL         0.0354
-     18 H7         -1.1820   -0.9453   -0.9124 H         1 MOL         0.0354
-     19 H8         -0.7879    1.6938    1.7653 H         1 MOL         0.0354
-     20 H9         -1.7939    2.5015    0.5657 H         1 MOL         0.0354
-     21 H10        -2.5137    1.9161    2.0739 H         1 MOL         0.0354
-     22 H11        -3.3662    1.2992   -0.8768 H         1 MOL         0.0354
-     23 H12        -3.7038   -0.4195   -0.6721 H         1 MOL         0.0354
-     24 H13        -4.2482    0.7498    0.5482 H         1 MOL         0.0354
-     25 H14        -1.3183   -4.2575    4.4548 H         1 MOL         0.4183
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5   10 1
-     8    6   11 1
-     9    7   10 1
-    10    8   10 1
-    11    9   10 1
-    12    1   12 1
-    13    2   13 1
-    14    3   14 1
-    15    4   15 1
-    16    7   16 1
-    17    7   17 1
-    18    7   18 1
-    19    8   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24    9   24 1
-    25   11   25 1
diff --git a/mol2files_sybyl/mobley_547634.mol2 b/mol2files_sybyl/mobley_547634.mol2
deleted file mode 100644
index 1153b748..00000000
--- a/mol2files_sybyl/mobley_547634.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-23_dimethylnaphthalene
-   24    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5710   -2.0558    0.2748 C.ar      1 MOL        -0.1291
-      2 C2          0.3374   -1.0322    0.0227 C.ar      1 MOL        -0.1291
-      3 C3         -0.1389   -3.3821    0.3036 C.ar      1 MOL        -0.1173
-      4 C4          1.6817   -1.3308   -0.2013 C.ar      1 MOL        -0.1173
-      5 C5          1.6634   -5.0301    0.1058 C.ar      1 MOL        -0.1183
-      6 C6          3.4839   -2.9787   -0.3987 C.ar      1 MOL        -0.1183
-      7 C7          1.2105   -3.7009    0.0804 C.ar      1 MOL        -0.0359
-      8 C8          2.1345   -2.6600   -0.1755 C.ar      1 MOL        -0.0359
-      9 C9          3.0079   -5.3284   -0.1178 C.ar      1 MOL        -0.0631
-     10 C10         3.9165   -4.3048   -0.3696 C.ar      1 MOL        -0.0631
-     11 C11         3.4494   -6.7551   -0.0813 C.3       1 MOL        -0.0598
-     12 C12         5.3601   -4.6015   -0.6124 C.3       1 MOL        -0.0598
-     13 H1         -1.6179   -1.8237    0.4485 H         1 MOL         0.1308
-     14 H2          0.0003    0.0001    0.0007 H         1 MOL         0.1308
-     15 H3         -0.8666   -4.1660    0.5024 H         1 MOL         0.1312
-     16 H4          2.3743   -0.5143   -0.3954 H         1 MOL         0.1312
-     17 H5          0.9628   -5.8401    0.3020 H         1 MOL         0.1317
-     18 H6          4.2044   -2.1868   -0.5972 H         1 MOL         0.1317
-     19 H7          4.1136   -6.9250    0.7739 H         1 MOL         0.0433
-     20 H8          2.5912   -7.4332    0.0020 H         1 MOL         0.0433
-     21 H9          3.9841   -7.0277   -0.9994 H         1 MOL         0.0433
-     22 H10         5.9515   -4.3653    0.2797 H         1 MOL         0.0433
-     23 H11         5.5107   -5.6589   -0.8620 H         1 MOL         0.0433
-     24 H12         5.7486   -4.0159   -1.4548 H         1 MOL         0.0433
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    7 ar
-     5    4    8 ar
-     6    5    7 ar
-     7    5    9 ar
-     8    6    8 ar
-     9    6   10 ar
-    10    7    8 ar
-    11    9   10 ar
-    12    9   11 1
-    13   10   12 1
-    14    1   13 1
-    15    2   14 1
-    16    3   15 1
-    17    4   16 1
-    18    5   17 1
-    19    6   18 1
-    20   11   19 1
-    21   11   20 1
-    22   11   21 1
-    23   12   22 1
-    24   12   23 1
-    25   12   24 1
diff --git a/mol2files_sybyl/mobley_5494918.mol2 b/mol2files_sybyl/mobley_5494918.mol2
deleted file mode 100644
index 92891636..00000000
--- a/mol2files_sybyl/mobley_5494918.mol2
+++ /dev/null
@@ -1,25 +0,0 @@
-@<TRIPOS>MOLECULE
-hexafluoropropene
-    9     8     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.1672    0.4711   -0.4491 C.2       1 MOL        -0.0569
-      2 C2          0.0000   -0.0000    0.0000 C.2       1 MOL         0.3759
-      3 C3          1.4860    0.7501   -1.8745 C.3       1 MOL         0.7130
-      4 F1          2.1365    0.7134    0.4641 F         1 MOL        -0.1123
-      5 F2         -0.1971   -0.2227    1.3162 F         1 MOL        -0.1276
-      6 F3         -0.9955   -0.2569   -0.8747 F         1 MOL        -0.1276
-      7 F4          2.7425    1.2234   -2.0690 F         1 MOL        -0.2215
-      8 F5          1.3672   -0.3685   -2.6342 F         1 MOL        -0.2215
-      9 F6          0.6363    1.6699   -2.3982 F         1 MOL        -0.2215
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    1    4 1
-     4    2    5 1
-     5    2    6 1
-     6    3    7 1
-     7    3    8 1
-     8    3    9 1
diff --git a/mol2files_sybyl/mobley_5499659.mol2 b/mol2files_sybyl/mobley_5499659.mol2
deleted file mode 100644
index 28c1bb82..00000000
--- a/mol2files_sybyl/mobley_5499659.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-1_methyl_imidazole
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.0280   -0.7312   -0.6604 C.2       1 MOL         0.2902
-      2 C2          0.6793   -0.7426   -0.3926 C.2       1 MOL        -0.2583
-      3 C3          1.3580   -2.6792   -1.1960 C.2       1 MOL         0.3845
-      4 C4         -1.0811   -2.5087   -0.6452 C.3       1 MOL         0.0285
-      5 N1          2.4441   -1.9395   -1.1608 N.2       1 MOL        -0.6672
-      6 N2          0.2641   -1.9971   -0.7406 N.pl3     1 MOL        -0.2087
-      7 H1          2.7201    0.0860   -0.5187 H         1 MOL         0.0417
-      8 H2          0.0049    0.0050    0.0010 H         1 MOL         0.1753
-      9 H3          1.3020   -3.7038   -1.5375 H         1 MOL         0.0591
-     10 H4         -1.1161   -3.2115    0.1914 H         1 MOL         0.0517
-     11 H5         -1.7748   -1.6800   -0.4775 H         1 MOL         0.0517
-     12 H6         -1.3436   -3.0119   -1.5799 H         1 MOL         0.0517
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    5 1
-     3    2    6 1
-     4    3    5 2
-     5    3    6 1
-     6    4    6 1
-     7    1    7 1
-     8    2    8 1
-     9    3    9 1
-    10    4   10 1
-    11    4   11 1
-    12    4   12 1
diff --git a/mol2files_sybyl/mobley_5518547.mol2 b/mol2files_sybyl/mobley_5518547.mol2
deleted file mode 100644
index c566354f..00000000
--- a/mol2files_sybyl/mobley_5518547.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-p_toluidine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0933
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0933
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1876
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1876
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.1115
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1344
-      7 C7          1.9064   -1.0687   -1.5959 C.3       1 MOL        -0.0518
-      8 N1          1.8308   -0.9367    4.0937 N.pl3     1 MOL        -0.8211
-      9 H1         -0.0050    0.0025    0.0079 H         1 MOL         0.1290
-     10 H2          3.7741   -2.0634    0.1065 H         1 MOL         0.1290
-     11 H3         -0.0386    0.0602    2.4706 H         1 MOL         0.1303
-     12 H4          3.7422   -2.0063    2.5690 H         1 MOL         0.1303
-     13 H5          2.1012   -2.0878   -1.9518 H         1 MOL         0.0392
-     14 H6          0.9497   -0.7308   -2.0151 H         1 MOL         0.0392
-     15 H7          2.6821   -0.4049   -1.9996 H         1 MOL         0.0392
-     16 H8          2.4295   -1.5542    4.6037 H         1 MOL         0.3877
-     17 H9          1.1540   -0.3666    4.5592 H         1 MOL         0.3877
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
diff --git a/mol2files_sybyl/mobley_5520946.mol2 b/mol2files_sybyl/mobley_5520946.mol2
deleted file mode 100644
index 5b1e8bb9..00000000
--- a/mol2files_sybyl/mobley_5520946.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-thiophenol
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1371
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1130
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1130
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1319
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1319
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0166
-      7 S1          1.8293   -0.9375    4.4617 S.3       1 MOL        -0.2541
-      8 H1          1.8979   -1.0618   -1.1946 H         1 MOL         0.1335
-      9 H2          0.0005    0.0004   -0.0006 H         1 MOL         0.1338
-     10 H3          3.7653   -2.0685    0.0904 H         1 MOL         0.1338
-     11 H4         -0.0393    0.0592    2.4630 H         1 MOL         0.1364
-     12 H5          3.7455   -2.0197    2.5544 H         1 MOL         0.1364
-     13 H6          0.6757   -0.2675    4.6037 H         1 MOL         0.1904
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_5571660.mol2 b/mol2files_sybyl/mobley_5571660.mol2
deleted file mode 100644
index 602789f5..00000000
--- a/mol2files_sybyl/mobley_5571660.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-26_dimethylaniline
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1678
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.0967
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0967
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1271
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1271
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1428
-      7 C7         -0.3558    0.2355    2.6485 C.3       1 MOL        -0.0539
-      8 C8          4.0570   -2.1880    2.7551 C.3       1 MOL        -0.0539
-      9 N1          1.8331   -0.9469    4.0937 N.pl3     1 MOL        -0.8211
-     10 H1          1.8976   -1.0614   -1.1948 H         1 MOL         0.1303
-     11 H2          0.0044   -0.0028   -0.0098 H         1 MOL         0.1283
-     12 H3          3.7615   -2.0661    0.0808 H         1 MOL         0.1283
-     13 H4         -0.3098    0.0411    3.7260 H         1 MOL         0.0395
-     14 H5         -0.3568    1.3204    2.4880 H         1 MOL         0.0395
-     15 H6         -1.3096   -0.1457    2.2640 H         1 MOL         0.0395
-     16 H7          4.5602   -1.4318    3.3683 H         1 MOL         0.0395
-     17 H8          3.7102   -2.9962    3.4102 H         1 MOL         0.0395
-     18 H9          4.7904   -2.6261    2.0672 H         1 MOL         0.0395
-     19 H10         2.4324   -1.5651    4.5985 H         1 MOL         0.3889
-     20 H11         1.1566   -0.3778    4.5572 H         1 MOL         0.3889
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
-    20    9   20 1
diff --git a/mol2files_sybyl/mobley_5600967.mol2 b/mol2files_sybyl/mobley_5600967.mol2
deleted file mode 100644
index a2ecf1a1..00000000
--- a/mol2files_sybyl/mobley_5600967.mol2
+++ /dev/null
@@ -1,60 +0,0 @@
-@<TRIPOS>MOLECULE
-NN_dimethyl_p_methoxybenzamide
-   26    26     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8447   -0.3260    0.5965 C.ar      1 MOL        -0.0628
-      2 C2          2.9580   -1.4944    0.6725 C.ar      1 MOL        -0.0628
-      3 C3          0.8410   -0.2424    1.9890 C.ar      1 MOL        -0.1869
-      4 C4          2.9542   -1.4108    2.0649 C.ar      1 MOL        -0.1869
-      5 C5          1.9032   -0.9520   -0.0616 C.ar      1 MOL        -0.1678
-      6 C6          1.8957   -0.7848    2.7231 C.ar      1 MOL         0.1403
-      7 C7          1.9060   -1.0394   -1.5135 C.2       1 MOL         0.6750
-      8 C8          2.5602   -0.0286   -3.7114 C.3       1 MOL         0.0846
-      9 C9          3.1079    1.1624   -1.6185 C.3       1 MOL         0.0846
-     10 C10         0.7775   -0.0532    4.6904 C.3       1 MOL         0.1159
-     11 N1          2.5037   -0.0051   -2.2566 N.am      1 MOL        -0.4831
-     12 O1          1.3843   -2.0433   -2.0165 O.2       1 MOL        -0.5958
-     13 O2          1.8914   -0.7049    4.0817 O.3       1 MOL        -0.3260
-     14 H1          0.0177    0.1003    0.0341 H         1 MOL         0.1450
-     15 H2          3.7871   -1.9855    0.1695 H         1 MOL         0.1450
-     16 H3          0.0128    0.2452    2.4962 H         1 MOL         0.1479
-     17 H4          3.7790   -1.8348    2.6311 H         1 MOL         0.1479
-     18 H5          3.5875    0.1668   -4.0257 H         1 MOL         0.0415
-     19 H6          1.8935    0.7433   -4.1022 H         1 MOL         0.0415
-     20 H7          2.2398   -1.0124   -4.0608 H         1 MOL         0.0415
-     21 H8          2.3418    1.6808   -1.0384 H         1 MOL         0.0415
-     22 H9          3.5039    1.8219   -2.3938 H         1 MOL         0.0415
-     23 H10         3.9148    0.8278   -0.9631 H         1 MOL         0.0415
-     24 H11        -0.0437   -0.7649    4.8054 H         1 MOL         0.0457
-     25 H12         0.4610    0.7872    4.0675 H         1 MOL         0.0457
-     26 H13         1.0762    0.3170    5.6739 H         1 MOL         0.0457
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   13 1
-     9    7   11 am
-    10    7   12 2
-    11    8   11 1
-    12    9   11 1
-    13   10   13 1
-    14    1   14 1
-    15    2   15 1
-    16    3   16 1
-    17    4   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
-    21    9   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
-    25   10   25 1
-    26   10   26 1
diff --git a/mol2files_sybyl/mobley_5616693.mol2 b/mol2files_sybyl/mobley_5616693.mol2
deleted file mode 100644
index cbcec706..00000000
--- a/mol2files_sybyl/mobley_5616693.mol2
+++ /dev/null
@@ -1,66 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_017
-   29    29     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.5460    0.3820    1.0660 C.2       1 MOL         0.5711
-      2 C2          0.9560    0.9450   -0.2790 C.3       1 MOL        -0.1804
-      3 C3         -1.2060   -1.0580    0.0290 C.3       1 MOL        -0.0704
-      4 C4         -0.8680   -0.4480   -1.3310 C.3       1 MOL        -0.0814
-      5 C5         -0.8970   -0.0950    1.1780 C.3       1 MOL        -0.1567
-      6 C6          0.6090   -0.0360   -1.4000 C.3       1 MOL        -0.0597
-      7 C7          0.9370    0.5700   -2.7630 C.3       1 MOL        -0.0911
-      8 C8         -2.6680   -0.7450    2.8360 C.3       1 MOL        -0.0901
-      9 C9         -0.6310   -2.1850    2.5440 C.3       1 MOL        -0.0901
-     10 C10        -1.1720   -0.7560    2.5250 C.3       1 MOL        -0.0597
-     11 O1          1.3190    0.4010    2.0230 O.2       1 MOL        -0.5321
-     12 H1          0.4430    1.9040   -0.4120 H         1 MOL         0.0682
-     13 H2          2.0340    1.1380   -0.2670 H         1 MOL         0.0682
-     14 H3         -2.2680   -1.3320    0.0470 H         1 MOL         0.0512
-     15 H4         -0.6340   -1.9870    0.1540 H         1 MOL         0.0512
-     16 H5         -1.0880   -1.1790   -2.1180 H         1 MOL         0.0452
-     17 H6         -1.5120    0.4220   -1.5130 H         1 MOL         0.0452
-     18 H7         -1.5340    0.7950    1.0920 H         1 MOL         0.0677
-     19 H8          1.2220   -0.9390   -1.2730 H         1 MOL         0.0547
-     20 H9          0.3450    1.4700   -2.9190 H         1 MOL         0.0370
-     21 H10         0.7110   -0.1470   -3.5500 H         1 MOL         0.0370
-     22 H11         1.9940    0.8270   -2.8080 H         1 MOL         0.0370
-     23 H12        -3.2340   -1.3060    2.0850 H         1 MOL         0.0354
-     24 H13        -3.0530    0.2800    2.8540 H         1 MOL         0.0354
-     25 H14        -2.8650   -1.1940    3.8150 H         1 MOL         0.0354
-     26 H15        -1.1160   -2.8040    1.7820 H         1 MOL         0.0354
-     27 H16        -0.8020   -2.6530    3.5200 H         1 MOL         0.0354
-     28 H17         0.4470   -2.1940    2.3530 H         1 MOL         0.0354
-     29 H18        -0.6550   -0.1820    3.3050 H         1 MOL         0.0657
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    5 1
-     3    1   11 2
-     4    2    6 1
-     5    3    4 1
-     6    3    5 1
-     7    4    6 1
-     8    5   10 1
-     9    6    7 1
-    10    8   10 1
-    11    9   10 1
-    12    2   12 1
-    13    2   13 1
-    14    3   14 1
-    15    3   15 1
-    16    4   16 1
-    17    4   17 1
-    18    5   18 1
-    19    6   19 1
-    20    7   20 1
-    21    7   21 1
-    22    7   22 1
-    23    8   23 1
-    24    8   24 1
-    25    8   25 1
-    26    9   26 1
-    27    9   27 1
-    28    9   28 1
-    29   10   29 1
diff --git a/mol2files_sybyl/mobley_5631798.mol2 b/mol2files_sybyl/mobley_5631798.mol2
deleted file mode 100644
index 84e33cac..00000000
--- a/mol2files_sybyl/mobley_5631798.mol2
+++ /dev/null
@@ -1,15 +0,0 @@
-@<TRIPOS>MOLECULE
-ammonia
-    4     3     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 N1         -0.7256   -0.6895    0.1909 N.3       1 MOL        -1.0098
-      2 H1         -1.1675   -0.3989    1.0619 H         1 MOL         0.3366
-      3 H2          0.0000    0.0000    0.0000 H         1 MOL         0.3366
-      4 H3         -0.2381   -1.5596    0.3996 H         1 MOL         0.3366
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
diff --git a/mol2files_sybyl/mobley_5665561.mol2 b/mol2files_sybyl/mobley_5665561.mol2
deleted file mode 100644
index 16d80e0c..00000000
--- a/mol2files_sybyl/mobley_5665561.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-13_dimethylnaphthalene
-   24    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.3475   -1.0287    0.0273 C.ar      1 MOL        -0.1277
-      2 C2         -0.5379   -2.0542    0.3453 C.ar      1 MOL        -0.1305
-      3 C3          1.6819   -1.3207   -0.2566 C.ar      1 MOL        -0.1193
-      4 C4         -0.0923   -3.3759    0.3807 C.ar      1 MOL        -0.1174
-      5 C5          3.4874   -2.9576   -0.5088 C.ar      1 MOL        -0.1247
-      6 C6          3.0475   -5.3048   -0.1554 C.ar      1 MOL        -0.1295
-      7 C7          2.1477   -2.6453   -0.2257 C.ar      1 MOL        -0.0302
-      8 C8          1.2474   -3.6882    0.0977 C.ar      1 MOL        -0.0359
-      9 C9          3.9329   -4.2793   -0.4735 C.ar      1 MOL        -0.0615
-     10 C10         1.7132   -5.0127    0.1285 C.ar      1 MOL        -0.0518
-     11 C11         5.3590   -4.5931   -0.7775 C.3       1 MOL        -0.0606
-     12 C12         0.8141   -6.1627    0.4635 C.3       1 MOL        -0.0622
-     13 H1         -0.0001   -0.0000   -0.0012 H         1 MOL         0.1311
-     14 H2         -1.5766   -1.8262    0.5659 H         1 MOL         0.1307
-     15 H3          2.3560   -0.5030   -0.5035 H         1 MOL         0.1314
-     16 H4         -0.8141   -4.1489    0.6335 H         1 MOL         0.1320
-     17 H5          4.1903   -2.1650   -0.7598 H         1 MOL         0.1319
-     18 H6          3.3979   -6.3342   -0.1287 H         1 MOL         0.1312
-     19 H7          5.9848   -4.4204    0.1066 H         1 MOL         0.0434
-     20 H8          5.4789   -5.6385   -1.0899 H         1 MOL         0.0434
-     21 H9          5.7374   -3.9707   -1.5989 H         1 MOL         0.0434
-     22 H10         1.1584   -6.6545    1.3789 H         1 MOL         0.0442
-     23 H11        -0.2172   -5.8242    0.6111 H         1 MOL         0.0442
-     24 H12         0.7993   -6.8983   -0.3483 H         1 MOL         0.0442
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    7 ar
-     5    4    8 ar
-     6    5    7 ar
-     7    5    9 ar
-     8    6    9 ar
-     9    6   10 ar
-    10    7    8 ar
-    11    8   10 ar
-    12    9   11 1
-    13   10   12 1
-    14    1   13 1
-    15    2   14 1
-    16    3   15 1
-    17    4   16 1
-    18    5   17 1
-    19    6   18 1
-    20   11   19 1
-    21   11   20 1
-    22   11   21 1
-    23   12   22 1
-    24   12   23 1
-    25   12   24 1
diff --git a/mol2files_sybyl/mobley_5690766.mol2 b/mol2files_sybyl/mobley_5690766.mol2
deleted file mode 100644
index e0e6f9f5..00000000
--- a/mol2files_sybyl/mobley_5690766.mol2
+++ /dev/null
@@ -1,39 +0,0 @@
-@<TRIPOS>MOLECULE
-hexa_15_diene
-   16    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -6.2841    2.7557    1.9799 C.2       1 MOL        -0.2231
-      2 C2         -2.0316    3.7239    1.7424 C.2       1 MOL        -0.2231
-      3 C3         -5.5553    2.7021    0.8594 C.2       1 MOL        -0.1651
-      4 C4         -2.5853    2.5134    1.6109 C.2       1 MOL        -0.1651
-      5 C5         -4.6457    1.5614    0.5031 C.3       1 MOL        -0.0447
-      6 C6         -3.1871    1.9995    0.3344 C.3       1 MOL        -0.0447
-      7 H1         -6.9286    3.6000    2.1975 H         1 MOL         0.1107
-      8 H2         -6.2448    1.9455    2.6997 H         1 MOL         0.1107
-      9 H3         -1.6082    4.0548    2.6842 H         1 MOL         0.1107
-     10 H4         -1.9937    4.4050    0.8992 H         1 MOL         0.1107
-     11 H5         -5.6256    3.5244    0.1520 H         1 MOL         0.1187
-     12 H6         -2.5970    1.8492    2.4712 H         1 MOL         0.1187
-     13 H7         -4.9960    1.1362   -0.4454 H         1 MOL         0.0464
-     14 H8         -4.7125    0.7579    1.2475 H         1 MOL         0.0464
-     15 H9         -3.1099    2.7469   -0.4654 H         1 MOL         0.0464
-     16 H10        -2.5964    1.1343    0.0090 H         1 MOL         0.0464
-@<TRIPOS>BOND
-     1    1    3 2
-     2    2    4 2
-     3    3    5 1
-     4    4    6 1
-     5    5    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    4   12 1
-    12    5   13 1
-    13    5   14 1
-    14    6   15 1
-    15    6   16 1
diff --git a/mol2files_sybyl/mobley_5692472.mol2 b/mol2files_sybyl/mobley_5692472.mol2
deleted file mode 100644
index 9b195f76..00000000
--- a/mol2files_sybyl/mobley_5692472.mol2
+++ /dev/null
@@ -1,27 +0,0 @@
-@<TRIPOS>MOLECULE
-dimethylamine
-   10     9     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0277    0.1348    0.3510 C.3       1 MOL         0.1540
-      2 C2          2.3857    0.4585    2.3034 C.3       1 MOL         0.1540
-      3 N1          1.0302    0.2824    1.8002 N.3       1 MOL        -0.8291
-      4 H1          2.0053    0.3961   -0.0640 H         1 MOL         0.0272
-      5 H2          0.2718    0.7879   -0.0938 H         1 MOL         0.0272
-      6 H3          0.7949   -0.8980    0.0770 H         1 MOL         0.0272
-      7 H4          2.3700    0.8876    3.3093 H         1 MOL         0.0272
-      8 H5          2.9488    1.1265    1.6458 H         1 MOL         0.0272
-      9 H6          2.9027   -0.5044    2.3407 H         1 MOL         0.0272
-     10 H7          0.4693    1.0948    2.0556 H         1 MOL         0.3579
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    3 1
-     3    1    4 1
-     4    1    5 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
-     8    2    9 1
-     9    3   10 1
diff --git a/mol2files_sybyl/mobley_5708811.mol2 b/mol2files_sybyl/mobley_5708811.mol2
deleted file mode 100644
index 98717a1a..00000000
--- a/mol2files_sybyl/mobley_5708811.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08025_AM1BCC_v1_0
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.5633   -1.3628    0.0571 C.ar      1 MOL        -0.1323
-      2 C2          0.6691   -0.5288    0.7324 C.ar      1 MOL        -0.0887
-      3 C3          2.7440   -1.7701    2.1280 C.ar      1 MOL        -0.1183
-      4 C4          1.8745   -0.9006    2.8035 C.ar      1 MOL         0.1529
-      5 C5          2.6008   -1.9888    0.7535 C.ar      1 MOL         0.0640
-      6 C6          0.8179   -0.3042    2.1035 C.ar      1 MOL        -0.0078
-      7 C7          3.8139   -2.4336    2.8765 C.2       1 MOL         0.6672
-      8 C8          2.7857    0.4460    4.4425 C.3       1 MOL         0.1121
-      9 O1          4.8272   -1.9120    3.2973 O.2       1 MOL        -0.5399
-     10 O2          3.5172   -3.7292    3.0707 O.3       1 MOL        -0.5834
-     11 O3          2.0064   -0.7196    4.1582 O.3       1 MOL        -0.3375
-     12 Cl1         3.6772   -2.9975   -0.1452 Cl        1 MOL        -0.0586
-     13 Cl2        -0.3442    0.7007    2.8906 Cl        1 MOL        -0.0590
-     14 H1          1.4396   -1.5264   -1.0116 H         1 MOL         0.1600
-     15 H2         -0.1464   -0.0617    0.1842 H         1 MOL         0.1585
-     16 H3          3.0481    0.4204    5.5043 H         1 MOL         0.0542
-     17 H4          2.2059    1.3557    4.2589 H         1 MOL         0.0542
-     18 H5          3.7150    0.4737    3.8634 H         1 MOL         0.0542
-     19 H6          4.2718   -4.0805    3.5880 H         1 MOL         0.4483
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    5 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    5 ar
-     6    3    7 1
-     7    4    6 ar
-     8    4   11 1
-     9    5   12 1
-    10    6   13 1
-    11    7    9 2
-    12    7   10 1
-    13    8   11 1
-    14    1   14 1
-    15    2   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19   10   19 1
diff --git a/mol2files_sybyl/mobley_5732611.mol2 b/mol2files_sybyl/mobley_5732611.mol2
deleted file mode 100644
index ce1e831a..00000000
--- a/mol2files_sybyl/mobley_5732611.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-4_methyl_1h_imidazole
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7824   -0.2148    0.7134 C.2       1 MOL        -0.2619
-      2 C2          1.7162   -0.6694    2.6570 C.2       1 MOL         0.3859
-      3 C3          2.1466   -0.3434    0.5981 C.2       1 MOL         0.3046
-      4 C4          2.9746   -0.2154   -0.6112 C.3       1 MOL        -0.1097
-      5 N1          2.7219   -0.6265    1.8116 N.2       1 MOL        -0.6648
-      6 N2          0.5218   -0.4262    2.0379 N.pl3     1 MOL        -0.3211
-      7 H1         -0.0021   -0.0007    0.0015 H         1 MOL         0.1756
-      8 H2          1.7833   -0.8693    3.7169 H         1 MOL         0.0590
-      9 H3          3.8854   -0.8295   -0.5336 H         1 MOL         0.0447
-     10 H4          2.4445   -0.5339   -1.5233 H         1 MOL         0.0447
-     11 H5          3.2928    0.8253   -0.7840 H         1 MOL         0.0447
-     12 H6         -0.3875   -0.4059    2.4801 H         1 MOL         0.2981
-@<TRIPOS>BOND
-     1    1    3 2
-     2    1    6 1
-     3    2    5 2
-     4    2    6 1
-     5    3    4 1
-     6    3    5 1
-     7    1    7 1
-     8    2    8 1
-     9    4    9 1
-    10    4   10 1
-    11    4   11 1
-    12    6   12 1
diff --git a/mol2files_sybyl/mobley_5747188.mol2 b/mol2files_sybyl/mobley_5747188.mol2
deleted file mode 100644
index 0665e512..00000000
--- a/mol2files_sybyl/mobley_5747188.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-2_nitrotoluene
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0962
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1336
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1323
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0797
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0097
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1556
-      7 C7          4.0581   -2.1900    2.7528 C.3       1 MOL        -0.0843
-      8 N1          1.8117   -0.9358    4.1010 N.pl3     1 MOL         0.3065
-      9 O1          0.8331   -0.3912    4.6646 O.3       1 MOL        -0.1997
-     10 O2          2.7566   -1.4459    4.7481 O.2       1 MOL        -0.1997
-     11 H1          1.8987   -1.0607   -1.1948 H         1 MOL         0.1434
-     12 H2          0.0006    0.0002   -0.0005 H         1 MOL         0.1473
-     13 H3          3.7616   -2.0668    0.0810 H         1 MOL         0.1465
-     14 H4         -0.0382    0.0577    2.4663 H         1 MOL         0.1580
-     15 H5          4.5612   -1.4353    3.3674 H         1 MOL         0.0630
-     16 H6          3.7116   -2.9999    3.4057 H         1 MOL         0.0630
-     17 H7          4.7907   -2.6258    2.0629 H         1 MOL         0.0630
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    8    9 1
-    10    8   10 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_5747981.mol2 b/mol2files_sybyl/mobley_5747981.mol2
deleted file mode 100644
index 6a1d6595..00000000
--- a/mol2files_sybyl/mobley_5747981.mol2
+++ /dev/null
@@ -1,55 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methoxy_111_trimethoxyethane
-   24    23     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2409    3.0416   -3.5108 C.3       1 MOL         0.1172
-      2 C2         -2.4031   -0.4389   -0.8452 C.3       1 MOL         0.1342
-      3 C3         -4.2230    2.3632   -0.4028 C.3       1 MOL         0.1342
-      4 C4         -0.2423    2.7584    0.9068 C.3       1 MOL         0.1342
-      5 C5         -0.8534    1.8227   -1.8257 C.3       1 MOL         0.1185
-      6 C6         -1.8774    1.9217   -0.6768 C.3       1 MOL         0.5306
-      7 O1         -0.7389    3.0802   -2.4833 O.3       1 MOL        -0.4036
-      8 O2         -1.9815    0.6386   -0.0205 O.3       1 MOL        -0.4452
-      9 O3         -3.1390    2.2306   -1.3138 O.3       1 MOL        -0.4452
-     10 O4         -1.4992    2.9394    0.2703 O.3       1 MOL        -0.4452
-     11 H1          0.9243    2.2077   -3.3324 H         1 MOL         0.0357
-     12 H2          0.7944    3.9839   -3.5234 H         1 MOL         0.0357
-     13 H3         -0.2580    2.9015   -4.4727 H         1 MOL         0.0357
-     14 H4         -2.6417   -0.0632   -1.8432 H         1 MOL         0.0406
-     15 H5         -3.2823   -0.9146   -0.4034 H         1 MOL         0.0406
-     16 H6         -1.5937   -1.1693   -0.9172 H         1 MOL         0.0406
-     17 H7         -3.8947    2.0776    0.5995 H         1 MOL         0.0406
-     18 H8         -5.0496    1.7239   -0.7231 H         1 MOL         0.0406
-     19 H9         -4.5533    3.4046   -0.3925 H         1 MOL         0.0406
-     20 H10         0.5046    3.3965    0.4281 H         1 MOL         0.0406
-     21 H11         0.0571    1.7100    0.8325 H         1 MOL         0.0406
-     22 H12        -0.3339    3.0354    1.9597 H         1 MOL         0.0406
-     23 H13        -1.1422    1.0656   -2.5613 H         1 MOL         0.0491
-     24 H14         0.1410    1.5637   -1.4466 H         1 MOL         0.0491
-@<TRIPOS>BOND
-     1    1    7 1
-     2    2    8 1
-     3    3    9 1
-     4    4   10 1
-     5    5    6 1
-     6    5    7 1
-     7    6    8 1
-     8    6    9 1
-     9    6   10 1
-    10    1   11 1
-    11    1   12 1
-    12    1   13 1
-    13    2   14 1
-    14    2   15 1
-    15    2   16 1
-    16    3   17 1
-    17    3   18 1
-    18    3   19 1
-    19    4   20 1
-    20    4   21 1
-    21    4   22 1
-    22    5   23 1
-    23    5   24 1
diff --git a/mol2files_sybyl/mobley_5816127.mol2 b/mol2files_sybyl/mobley_5816127.mol2
deleted file mode 100644
index d627354c..00000000
--- a/mol2files_sybyl/mobley_5816127.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methoxyethanolJG@337
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -4.3672   -0.3731   -0.1946 C.3       1 MOL         0.1178
-      2 C2         -0.9936    0.8435    0.6398 C.3       1 MOL         0.1112
-      3 C3         -2.4965    0.6776    0.7826 C.3       1 MOL         0.1908
-      4 O1         -0.7194    1.6297   -0.5137 O.3       1 MOL        -0.6000
-      5 O2         -2.9626   -0.1688   -0.2695 O.3       1 MOL        -0.4212
-      6 H1         -4.6339   -0.8592    0.7488 H         1 MOL         0.0333
-      7 H2         -4.6648   -1.0254   -1.0200 H         1 MOL         0.0333
-      8 H3         -4.8985    0.5785   -0.2921 H         1 MOL         0.0333
-      9 H4         -0.4999   -0.1255    0.5174 H         1 MOL        -0.0026
-     10 H5         -0.5815    1.3595    1.5119 H         1 MOL        -0.0026
-     11 H6         -2.9972    1.6496    0.7100 H         1 MOL         0.0512
-     12 H7         -2.7280    0.2135    1.7474 H         1 MOL         0.0512
-     13 H8          0.2468    1.7233   -0.5718 H         1 MOL         0.4043
-@<TRIPOS>BOND
-     1    1    5 1
-     2    1    6 1
-     3    1    7 1
-     4    1    8 1
-     5    2    3 1
-     6    2    4 1
-     7    2    9 1
-     8    2   10 1
-     9    3    5 1
-    10    3   11 1
-    11    3   12 1
-    12    4   13 1
diff --git a/mol2files_sybyl/mobley_5852491.mol2 b/mol2files_sybyl/mobley_5852491.mol2
deleted file mode 100644
index 93a3d9b9..00000000
--- a/mol2files_sybyl/mobley_5852491.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-methylcyclopentane
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.3396    0.4881   -0.9209 C.3       1 MOL        -0.0793
-      2 C2         -1.6799   -0.1059   -1.3575 C.3       1 MOL        -0.0793
-      3 C3          0.6372    0.2135   -2.0602 C.3       1 MOL        -0.0774
-      4 C4         -1.4494   -0.6928   -2.7462 C.3       1 MOL        -0.0774
-      5 C5          0.0448   -0.9981   -2.7731 C.3       1 MOL        -0.0710
-      6 C6          0.5910   -1.1933   -4.1767 C.3       1 MOL        -0.0822
-      7 H1         -0.4173    1.5605   -0.7144 H         1 MOL         0.0389
-      8 H2          0.0002    0.0002   -0.0003 H         1 MOL         0.0389
-      9 H3         -1.9821   -0.8935   -0.6572 H         1 MOL         0.0389
-     10 H4         -2.4754    0.6460   -1.3691 H         1 MOL         0.0389
-     11 H5          0.6757    1.0791   -2.7333 H         1 MOL         0.0411
-     12 H6          1.6517    0.0276   -1.6945 H         1 MOL         0.0411
-     13 H7         -2.0609   -1.5831   -2.9226 H         1 MOL         0.0411
-     14 H8         -1.7074    0.0501   -3.5110 H         1 MOL         0.0411
-     15 H9          0.2448   -1.9030   -2.1857 H         1 MOL         0.0486
-     16 H10        -0.0613   -1.8550   -4.7543 H         1 MOL         0.0326
-     17 H11         0.6592   -0.2346   -4.6994 H         1 MOL         0.0326
-     18 H12         1.5897   -1.6387   -4.1419 H         1 MOL         0.0326
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    5    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    4   14 1
-    15    5   15 1
-    16    6   16 1
-    17    6   17 1
-    18    6   18 1
diff --git a/mol2files_sybyl/mobley_5857.mol2 b/mol2files_sybyl/mobley_5857.mol2
deleted file mode 100644
index 6a4f5ef2..00000000
--- a/mol2files_sybyl/mobley_5857.mol2
+++ /dev/null
@@ -1,43 +0,0 @@
-@<TRIPOS>MOLECULE
-quinoline
-   17    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2061    2.0682   -0.5494 C.ar      1 MOL        -0.1269
-      2 C2         -0.5109    0.8976   -0.3358 C.ar      1 MOL        -0.1239
-      3 C3         -3.9129    4.2698   -1.8365 C.ar      1 MOL        -0.2500
-      4 C4         -0.4592    3.2127   -0.9794 C.ar      1 MOL        -0.1115
-      5 C5         -2.5420    4.3260   -1.6301 C.ar      1 MOL        -0.0800
-      6 C6         -1.8908    0.8739   -0.5527 C.ar      1 MOL        -0.1645
-      7 C7         -4.5450    3.0660   -1.6001 C.ar      1 MOL         0.4112
-      8 C8         -1.8471    3.1885   -1.1974 C.ar      1 MOL        -0.1480
-      9 C9         -2.5816    2.0035   -0.9827 C.ar      1 MOL         0.3934
-     10 N1         -3.9119    1.9461   -1.1822 N.ar      1 MOL        -0.6569
-     11 H1          1.2786    2.0904   -0.3825 H         1 MOL         0.1346
-     12 H2          0.0004    0.0001   -0.0001 H         1 MOL         0.1355
-     13 H3         -4.4661    5.1401   -2.1694 H         1 MOL         0.1438
-     14 H4          0.1118    4.1240   -1.1433 H         1 MOL         0.1336
-     15 H5         -2.0185    5.2624   -1.8091 H         1 MOL         0.1379
-     16 H6         -2.4297   -0.0556   -0.3783 H         1 MOL         0.1504
-     17 H7         -5.6153    2.9623   -1.7443 H         1 MOL         0.0217
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    6 ar
-     4    3    5 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    8 ar
-     8    6    9 ar
-     9    7   10 ar
-    10    8    9 ar
-    11    9   10 ar
-    12    1   11 1
-    13    2   12 1
-    14    3   13 1
-    15    4   14 1
-    16    5   15 1
-    17    6   16 1
-    18    7   17 1
diff --git a/mol2files_sybyl/mobley_588781.mol2 b/mol2files_sybyl/mobley_588781.mol2
deleted file mode 100644
index c7928935..00000000
--- a/mol2files_sybyl/mobley_588781.mol2
+++ /dev/null
@@ -1,68 +0,0 @@
-@<TRIPOS>MOLECULE
-n_hexylbenzene
-   30    30     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -8.0343   -1.1017   -5.8352 C.ar      1 MOL        -0.1338
-      2 C2         -6.9148   -1.7231   -6.3884 C.ar      1 MOL        -0.1283
-      3 C3         -7.8804    0.0368   -5.0441 C.ar      1 MOL        -0.1283
-      4 C4         -5.6413   -1.2061   -6.1505 C.ar      1 MOL        -0.1283
-      5 C5         -6.6069    0.5540   -4.8062 C.ar      1 MOL        -0.1283
-      6 C6         -5.5017   -0.0733   -5.3622 C.ar      1 MOL        -0.0657
-      7 C7          0.5400   -0.1432   -0.8205 C.3       1 MOL        -0.0896
-      8 C8         -4.1256    0.4851   -5.1050 C.3       1 MOL        -0.0451
-      9 C9         -0.0664    0.4089   -2.1006 C.3       1 MOL        -0.0774
-     10 C10        -3.4929   -0.1250   -3.8524 C.3       1 MOL        -0.0713
-     11 C11        -1.4621   -0.1620   -2.3505 C.3       1 MOL        -0.0761
-     12 C12        -2.0828    0.4214   -3.6208 C.3       1 MOL        -0.0783
-     13 H1         -9.0259   -1.5044   -6.0202 H         1 MOL         0.1299
-     14 H2         -7.0347   -2.6098   -7.0040 H         1 MOL         0.1297
-     15 H3         -8.7522    0.5205   -4.6134 H         1 MOL         0.1297
-     16 H4         -4.7748   -1.6971   -6.5855 H         1 MOL         0.1304
-     17 H5         -6.4966    1.4415   -4.1888 H         1 MOL         0.1304
-     18 H6          1.5384    0.2764   -0.6621 H         1 MOL         0.0314
-     19 H7         -0.0769    0.1114    0.0472 H         1 MOL         0.0314
-     20 H8          0.6330   -1.2328   -0.8684 H         1 MOL         0.0314
-     21 H9         -4.1883    1.5760   -5.0042 H         1 MOL         0.0463
-     22 H10        -3.4885    0.2999   -5.9792 H         1 MOL         0.0463
-     23 H11         0.5913    0.1669   -2.9436 H         1 MOL         0.0372
-     24 H12        -0.1175    1.5019   -2.0321 H         1 MOL         0.0372
-     25 H13        -4.1182    0.0900   -2.9765 H         1 MOL         0.0403
-     26 H14        -3.4515   -1.2173   -3.9499 H         1 MOL         0.0403
-     27 H15        -1.4019   -1.2537   -2.4384 H         1 MOL         0.0373
-     28 H16        -2.1082    0.0577   -1.4918 H         1 MOL         0.0373
-     29 H17        -1.4494    0.1809   -4.4834 H         1 MOL         0.0419
-     30 H18        -2.1212    1.5147   -3.5417 H         1 MOL         0.0419
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    9 1
-     9    8   10 1
-    10    9   11 1
-    11   10   12 1
-    12   11   12 1
-    13    1   13 1
-    14    2   14 1
-    15    3   15 1
-    16    4   16 1
-    17    5   17 1
-    18    7   18 1
-    19    7   19 1
-    20    7   20 1
-    21    8   21 1
-    22    8   22 1
-    23    9   23 1
-    24    9   24 1
-    25   10   25 1
-    26   10   26 1
-    27   11   27 1
-    28   11   28 1
-    29   12   29 1
-    30   12   30 1
diff --git a/mol2files_sybyl/mobley_590519.mol2 b/mol2files_sybyl/mobley_590519.mol2
deleted file mode 100644
index ebb8cfb6..00000000
--- a/mol2files_sybyl/mobley_590519.mol2
+++ /dev/null
@@ -1,39 +0,0 @@
-@<TRIPOS>MOLECULE
-diethyl_disulfide
-   16    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2793    0.2909   -0.1360 C.3       1 MOL        -0.0913
-      2 C2          4.0740   -2.4856    3.7239 C.3       1 MOL        -0.0913
-      3 C3          0.8115   -0.6598    0.3193 C.3       1 MOL        -0.0117
-      4 C4          2.7903   -1.8006    3.2950 C.3       1 MOL        -0.0117
-      5 S1          0.2411   -1.6598    1.7146 S.3       1 MOL        -0.1811
-      6 S2          1.8940   -2.8212    2.1001 S.3       1 MOL        -0.1811
-      7 H1         -1.1715   -0.2505   -0.4685 H         1 MOL         0.0461
-      8 H2         -0.5690    0.9830    0.6620 H         1 MOL         0.0461
-      9 H3          0.0773    0.8902   -0.9804 H         1 MOL         0.0461
-     10 H4          3.8741   -3.4487    4.2058 H         1 MOL         0.0461
-     11 H5          4.7439   -2.6537    2.8739 H         1 MOL         0.0461
-     12 H6          4.6072   -1.8589    4.4466 H         1 MOL         0.0461
-     13 H7          1.6992   -0.0988    0.6272 H         1 MOL         0.0729
-     14 H8          1.0980   -1.3275   -0.4988 H         1 MOL         0.0729
-     15 H9          3.0123   -0.8327    2.8354 H         1 MOL         0.0729
-     16 H10         2.1462   -1.6256    4.1619 H         1 MOL         0.0729
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    4 1
-     3    3    5 1
-     4    4    6 1
-     5    5    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
diff --git a/mol2files_sybyl/mobley_5917842.mol2 b/mol2files_sybyl/mobley_5917842.mol2
deleted file mode 100644
index 2c2d387d..00000000
--- a/mol2files_sybyl/mobley_5917842.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_034
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.9630   -1.0730   -0.2410 C.ar      1 MOL        -0.1250
-      2 C2          0.8340   -0.4700    0.3140 C.ar      1 MOL        -0.1850
-      3 C3          2.7750   -1.5940    1.9740 C.ar      1 MOL        -0.1780
-      4 C4          2.9330   -1.6350    0.5890 C.ar      1 MOL        -0.0763
-      5 C5          0.6760   -0.4290    1.6990 C.ar      1 MOL         0.0981
-      6 C6          1.6460   -0.9900    2.5290 C.ar      1 MOL         0.1051
-      7 C7          4.1380   -2.2820   -0.0050 C.3       1 MOL        -0.0508
-      8 C8          2.5390   -1.5520    4.6600 C.3       1 MOL         0.1107
-      9 O1         -0.4310    0.1630    2.2290 O.3       1 MOL        -0.4761
-     10 O2          1.5030   -0.9550    3.8830 O.3       1 MOL        -0.3039
-     11 H1          2.0770   -1.1030   -1.3220 H         1 MOL         0.1340
-     12 H2          0.0820   -0.0350   -0.3390 H         1 MOL         0.1350
-     13 H3          3.5290   -2.0310    2.6230 H         1 MOL         0.1390
-     14 H4          4.9440   -1.5480   -0.1290 H         1 MOL         0.0437
-     15 H5          4.5060   -3.0990    0.6300 H         1 MOL         0.0437
-     16 H6          3.9130   -2.7210   -0.9860 H         1 MOL         0.0437
-     17 H7          2.3010   -1.4550    5.7220 H         1 MOL         0.0434
-     18 H8          3.4900   -1.0580    4.4420 H         1 MOL         0.0434
-     19 H9          2.6140   -2.6100    4.4010 H         1 MOL         0.0434
-     20 H10        -1.0020    0.5010    1.5210 H         1 MOL         0.4130
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    4 ar
-     5    3    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    9 1
-     9    6   10 1
-    10    8   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
diff --git a/mol2files_sybyl/mobley_5935995.mol2 b/mol2files_sybyl/mobley_5935995.mol2
deleted file mode 100644
index ec706015..00000000
--- a/mol2files_sybyl/mobley_5935995.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-22_dimethylbutane
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.5943    2.3290    0.6864 C.3       1 MOL        -0.0892
-      2 C2          1.4191    4.1125   -1.6700 C.3       1 MOL        -0.0827
-      3 C3          1.7283    2.0728   -3.0804 C.3       1 MOL        -0.0827
-      4 C4          3.1401    2.4150   -1.0370 C.3       1 MOL        -0.0827
-      5 C5          0.6586    1.9008   -0.7747 C.3       1 MOL        -0.0680
-      6 C6          1.7374    2.6049   -1.6377 C.3       1 MOL        -0.0560
-      7 H1          0.3638    3.3932    0.7862 H         1 MOL         0.0318
-      8 H2         -0.1971    1.7726    1.1998 H         1 MOL         0.0318
-      9 H3          1.5318    2.1225    1.2100 H         1 MOL         0.0318
-     10 H4          1.4288    4.5406   -0.6612 H         1 MOL         0.0325
-     11 H5          0.4299    4.2991   -2.1033 H         1 MOL         0.0325
-     12 H6          2.1535    4.6614   -2.2705 H         1 MOL         0.0325
-     13 H7          2.0360    1.0232   -3.1280 H         1 MOL         0.0325
-     14 H8          0.7297    2.1521   -3.5243 H         1 MOL         0.0325
-     15 H9          2.4191    2.6410   -3.7139 H         1 MOL         0.0325
-     16 H10         3.1702    2.7441    0.0076 H         1 MOL         0.0325
-     17 H11         3.8872    2.9962   -1.5898 H         1 MOL         0.0325
-     18 H12         3.4575    1.3676   -1.0701 H         1 MOL         0.0325
-     19 H13        -0.3298    2.0706   -1.2218 H         1 MOL         0.0367
-     20 H14         0.8242    0.8158   -0.8034 H         1 MOL         0.0367
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    6 1
-     3    3    6 1
-     4    4    6 1
-     5    5    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
diff --git a/mol2files_sybyl/mobley_5948990.mol2 b/mol2files_sybyl/mobley_5948990.mol2
deleted file mode 100644
index 29cd4f95..00000000
--- a/mol2files_sybyl/mobley_5948990.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-2_nitroaniline
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0547
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1818
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.2082
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0382
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.2248
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.2373
-      7 N1          3.9941   -2.1538    2.7169 N.pl3     1 MOL        -0.8370
-      8 N2          1.8088   -0.9315    4.1018 N.pl3     1 MOL         0.3155
-      9 O1          0.8297   -0.3842    4.6608 O.3       1 MOL        -0.2096
-     10 O2          2.7519   -1.4405    4.7513 O.2       1 MOL        -0.2096
-     11 H1          1.8974   -1.0610   -1.1947 H         1 MOL         0.1410
-     12 H2         -0.0002   -0.0004   -0.0002 H         1 MOL         0.1470
-     13 H3          3.7608   -2.0659    0.0791 H         1 MOL         0.1434
-     14 H4         -0.0377    0.0581    2.4664 H         1 MOL         0.1571
-     15 H5          4.5487   -2.8532    2.2692 H         1 MOL         0.4238
-     16 H6          4.1208   -1.9231    3.6802 H         1 MOL         0.4238
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    8    9 1
-    10    8   10 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    7   15 1
-    16    7   16 1
diff --git a/mol2files_sybyl/mobley_5952846.mol2 b/mol2files_sybyl/mobley_5952846.mol2
deleted file mode 100644
index 51a59ef4..00000000
--- a/mol2files_sybyl/mobley_5952846.mol2
+++ /dev/null
@@ -1,19 +0,0 @@
-@<TRIPOS>MOLECULE
-tetrachloroethene
-    6     5     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4039   -1.2802    0.0582 C.2       1 MOL         0.0616
-      2 C2          0.0000    0.0000    0.0000 C.2       1 MOL         0.0616
-      3 Cl1         0.7103   -2.6126    0.0522 Cl        1 MOL        -0.0308
-      4 Cl2        -2.0801   -1.7280    0.1450 Cl        1 MOL        -0.0308
-      5 Cl3        -1.1145    1.3324    0.0058 Cl        1 MOL        -0.0308
-      6 Cl4         1.6760    0.4479   -0.0865 Cl        1 MOL        -0.0308
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    1    4 1
-     4    2    5 1
-     5    2    6 1
diff --git a/mol2files_sybyl/mobley_5973402.mol2 b/mol2files_sybyl/mobley_5973402.mol2
deleted file mode 100644
index 2a3f3e34..00000000
--- a/mol2files_sybyl/mobley_5973402.mol2
+++ /dev/null
@@ -1,43 +0,0 @@
-@<TRIPOS>MOLECULE
-3_methylbutan_1_ol
-   18    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1986   -1.0772    0.0118 C.3       1 MOL        -0.0882
-      2 C2         -2.1575   -1.6366   -0.6192 C.3       1 MOL        -0.0882
-      3 C3         -0.3808   -1.3238   -2.4187 C.3       1 MOL        -0.0977
-      4 C4         -0.5915    0.1736   -2.6082 C.3       1 MOL         0.1317
-      5 C5         -0.6860   -1.8165   -0.9949 C.3       1 MOL        -0.0641
-      6 O1         -0.2992    0.5077   -3.9594 O.3       1 MOL        -0.6020
-      7 H1          0.0213   -1.4434    1.0286 H         1 MOL         0.0336
-      8 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0336
-      9 H3          1.2589   -1.2294   -0.2163 H         1 MOL         0.0336
-     10 H4         -2.4694   -0.5920   -0.7247 H         1 MOL         0.0336
-     11 H5         -2.3325   -1.9378    0.4194 H         1 MOL         0.0336
-     12 H6         -2.8075   -2.2523   -1.2481 H         1 MOL         0.0336
-     13 H7         -1.0184   -1.8577   -3.1359 H         1 MOL         0.0469
-     14 H8          0.6492   -1.5807   -2.6991 H         1 MOL         0.0469
-     15 H9         -1.6293    0.4516   -2.3991 H         1 MOL         0.0339
-     16 H10         0.0735    0.7561   -1.9643 H         1 MOL         0.0339
-     17 H11        -0.4442   -2.8850   -0.9331 H         1 MOL         0.0485
-     18 H12        -1.1514    0.6357   -4.4060 H         1 MOL         0.3972
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    5 1
-     3    3    4 1
-     4    3    5 1
-     5    4    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    6   18 1
diff --git a/mol2files_sybyl/mobley_5977084.mol2 b/mol2files_sybyl/mobley_5977084.mol2
deleted file mode 100644
index bb51ed28..00000000
--- a/mol2files_sybyl/mobley_5977084.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-3_methylpyridine
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2061   -0.4420    0.9680 C.ar      1 MOL        -0.2423
-      2 C2          1.3347   -0.0801    1.6952 C.ar      1 MOL        -0.0961
-      3 C3         -0.6461   -1.3849    1.5199 C.ar      1 MOL         0.3874
-      4 C4          0.6597   -1.5966    3.3985 C.ar      1 MOL         0.3923
-      5 C5          1.5731   -0.6637    2.9345 C.ar      1 MOL        -0.1817
-      6 C6          2.7718   -0.2985    3.7358 C.3       1 MOL        -0.0570
-      7 N1         -0.4477   -1.9735    2.7207 N.ar      1 MOL        -0.6623
-      8 H1         -0.0001   -0.0001    0.0001 H         1 MOL         0.1421
-      9 H2          2.0221    0.6563    1.2881 H         1 MOL         0.1372
-     10 H3         -1.5396   -1.7024    0.9920 H         1 MOL         0.0212
-     11 H4          0.7934   -2.0868    4.3580 H         1 MOL         0.0211
-     12 H5          2.8657    0.7930    3.8144 H         1 MOL         0.0461
-     13 H6          2.7184   -0.7138    4.7521 H         1 MOL         0.0461
-     14 H7          3.6933   -0.6920    3.2836 H         1 MOL         0.0461
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    7 ar
-     5    4    5 ar
-     6    4    7 ar
-     7    5    6 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
diff --git a/mol2files_sybyl/mobley_6006813.mol2 b/mol2files_sybyl/mobley_6006813.mol2
deleted file mode 100644
index 93a6d7ad..00000000
--- a/mol2files_sybyl/mobley_6006813.mol2
+++ /dev/null
@@ -1,39 +0,0 @@
-@<TRIPOS>MOLECULE
-1_nitrobutane
-   16    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0478    0.0902   -0.1321 C.3       1 MOL        -0.0935
-      2 C2          1.5528    1.5129    0.0476 C.3       1 MOL        -0.0814
-      3 C3          0.8695    2.4770   -0.9214 C.3       1 MOL        -0.0898
-      4 C4          1.3514    3.9009   -0.7035 C.3       1 MOL        -0.0745
-      5 N1          0.6059    4.7774   -1.6222 N.pl3     1 MOL         0.2281
-      6 O1         -0.4514    5.2847   -1.2084 O.3       1 MOL        -0.2112
-      7 O2          1.0897    4.9709   -2.7514 O.2       1 MOL        -0.2112
-      8 H1          1.5498   -0.5818    0.5710 H         1 MOL         0.0380
-      9 H2         -0.0297    0.0303    0.0511 H         1 MOL         0.0380
-     10 H3          1.2448   -0.2707   -1.1465 H         1 MOL         0.0380
-     11 H4          1.3698    1.8314    1.0805 H         1 MOL         0.0489
-     12 H5          2.6374    1.5323   -0.1108 H         1 MOL         0.0489
-     13 H6          1.0720    2.1660   -1.9546 H         1 MOL         0.0672
-     14 H7         -0.2189    2.4241   -0.7868 H         1 MOL         0.0672
-     15 H8          1.1468    4.2638    0.3069 H         1 MOL         0.0936
-     16 H9          2.4101    4.0276   -0.9434 H         1 MOL         0.0936
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    5    7 2
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
diff --git a/mol2files_sybyl/mobley_6055410.mol2 b/mol2files_sybyl/mobley_6055410.mol2
deleted file mode 100644
index 90e0ba32..00000000
--- a/mol2files_sybyl/mobley_6055410.mol2
+++ /dev/null
@@ -1,61 +0,0 @@
-@<TRIPOS>MOLECULE
-diflunisal
-   26    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL        -0.0389
-      2 C2          4.8330   -1.4360   -0.9250 C.ar      1 MOL        -0.0728
-      3 C3          0.8070   -0.4630    0.5610 C.ar      1 MOL        -0.2372
-      4 C4          5.9130   -2.0030   -1.6010 C.ar      1 MOL        -0.1821
-      5 C5          2.8780   -1.6520    2.0020 C.ar      1 MOL        -0.0144
-      6 C6          5.4070   -4.1480   -0.6090 C.ar      1 MOL        -0.2080
-      7 C7          2.9210   -1.6310    0.6080 C.ar      1 MOL        -0.0979
-      8 C8          4.0400   -2.2240   -0.0910 C.ar      1 MOL        -0.0845
-      9 C9          1.8000   -1.0790    2.6760 C.ar      1 MOL        -0.1669
-     10 C10         0.7640   -0.4840    1.9550 C.ar      1 MOL         0.1928
-     11 C11         6.2000   -3.3590   -1.4430 C.ar      1 MOL         0.1564
-     12 C12         4.3270   -3.5800    0.0670 C.ar      1 MOL         0.1661
-     13 C13         1.7750   -1.1100    4.1310 C.2       1 MOL         0.6583
-     14 O1          1.2420   -0.2640    4.8550 O.2       1 MOL        -0.5302
-     15 O2         -0.2980    0.0810    2.5950 O.3       1 MOL        -0.4580
-     16 O3          2.4150   -2.1980    4.6380 O.3       1 MOL        -0.6165
-     17 F1          7.2370   -3.9050   -2.0930 F         1 MOL        -0.1323
-     18 F2          3.5750   -4.3510    0.8660 F         1 MOL        -0.1287
-     19 H1          1.9040   -1.0120   -1.1990 H         1 MOL         0.1428
-     20 H2          4.6220   -0.3780   -1.0590 H         1 MOL         0.1478
-     21 H3          0.0030   -0.0010   -0.0060 H         1 MOL         0.1429
-     22 H4          6.5310   -1.3910   -2.2510 H         1 MOL         0.1552
-     23 H5          3.6850   -2.1150    2.5670 H         1 MOL         0.1673
-     24 H6          5.6310   -5.2030   -0.4860 H         1 MOL         0.1683
-     25 H7         -0.9220    0.4470    1.9480 H         1 MOL         0.4247
-     26 H8          2.4030   -2.2290    5.6180 H         1 MOL         0.4460
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    7 ar
-     3    2    4 ar
-     4    2    8 ar
-     5    3   10 ar
-     6    4   11 ar
-     7    5    7 ar
-     8    5    9 ar
-     9    6   11 ar
-    10    6   12 ar
-    11    7    8 1
-    12    8   12 ar
-    13    9   10 ar
-    14    9   13 1
-    15   10   15 1
-    16   11   17 1
-    17   12   18 1
-    18   13   14 2
-    19   13   16 1
-    20    1   19 1
-    21    2   20 1
-    22    3   21 1
-    23    4   22 1
-    24    5   23 1
-    25    6   24 1
-    26   15   25 1
-    27   16   26 1
diff --git a/mol2files_sybyl/mobley_6060301.mol2 b/mol2files_sybyl/mobley_6060301.mol2
deleted file mode 100644
index 4e6d634f..00000000
--- a/mol2files_sybyl/mobley_6060301.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-n_hexylamine
-   22    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.1229   -0.0646   -0.2433 C.3       1 MOL        -0.0899
-      2 C2          1.6713    1.3413   -0.4294 C.3       1 MOL        -0.0778
-      3 C3          0.9806    2.0634   -1.5873 C.3       1 MOL        -0.0774
-      4 C4          1.5594    3.4656   -1.7892 C.3       1 MOL        -0.0743
-      5 C5          0.8547    4.2624   -2.8917 C.3       1 MOL        -0.1199
-      6 C6          1.4521    5.6523   -3.1083 C.3       1 MOL         0.1517
-      7 N1          0.7363    6.3467   -4.1734 N.3       1 MOL        -0.9049
-      8 H1          1.6291   -0.5615    0.5902 H         1 MOL         0.0320
-      9 H2          0.0506   -0.0418   -0.0246 H         1 MOL         0.0320
-     10 H3          1.2777   -0.6683   -1.1432 H         1 MOL         0.0320
-     11 H4          1.5318    1.9069    0.4992 H         1 MOL         0.0374
-     12 H5          2.7500    1.2849   -0.6164 H         1 MOL         0.0374
-     13 H6         -0.0950    2.1349   -1.3856 H         1 MOL         0.0392
-     14 H7          1.1016    1.4712   -2.5011 H         1 MOL         0.0392
-     15 H8          2.6308    3.3958   -2.0134 H         1 MOL         0.0386
-     16 H9          1.4694    4.0280   -0.8514 H         1 MOL         0.0386
-     17 H10        -0.2027    4.3630   -2.6141 H         1 MOL         0.0391
-     18 H11         0.8810    3.6915   -3.8285 H         1 MOL         0.0391
-     19 H12         1.3805    6.2413   -2.1879 H         1 MOL         0.0503
-     20 H13         2.5094    5.5827   -3.3816 H         1 MOL         0.0503
-     21 H14        -0.2347    6.0446   -4.1720 H         1 MOL         0.3436
-     22 H15         1.1245    6.0672   -5.0707 H         1 MOL         0.3436
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    6   19 1
-    19    6   20 1
-    20    7   21 1
-    21    7   22 1
diff --git a/mol2files_sybyl/mobley_6081058.mol2 b/mol2files_sybyl/mobley_6081058.mol2
deleted file mode 100644
index 50c21979..00000000
--- a/mol2files_sybyl/mobley_6081058.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-E_oct_2_enal
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.9377    3.1245   -0.6583 C.2       1 MOL        -0.2813
-      2 C2          2.6298    1.8544   -0.9477 C.2       1 MOL        -0.0895
-      3 C3          4.3455    3.4817   -0.4004 C.2       1 MOL         0.5600
-      4 C4         -1.9731   -0.5819   -4.6370 C.3       1 MOL        -0.0902
-      5 C5          1.2271    1.3871   -1.2154 C.3       1 MOL        -0.0603
-      6 C6         -0.5463   -0.1468   -4.3424 C.3       1 MOL        -0.0777
-      7 C7          1.0306    0.8330   -2.6303 C.3       1 MOL        -0.0730
-      8 C8         -0.4151    0.4255   -2.9304 C.3       1 MOL        -0.0787
-      9 O1          4.6842    4.6278   -0.1311 O.2       1 MOL        -0.5244
-     10 H1          2.1927    3.9093   -0.6068 H         1 MOL         0.1493
-     11 H2          3.4108    1.0988   -0.9796 H         1 MOL         0.1224
-     12 H3          5.0782    2.6598   -0.4632 H         1 MOL        -0.0095
-     13 H4         -2.2994   -1.3576   -3.9370 H         1 MOL         0.0327
-     14 H5         -2.0435   -0.9877   -5.6510 H         1 MOL         0.0327
-     15 H6         -2.6645    0.2633   -4.5606 H         1 MOL         0.0327
-     16 H7          0.9645    0.6213   -0.4757 H         1 MOL         0.0544
-     17 H8          0.5206    2.2134   -1.0673 H         1 MOL         0.0544
-     18 H9         -0.2411    0.6051   -5.0793 H         1 MOL         0.0384
-     19 H10         0.1235   -1.0066   -4.4592 H         1 MOL         0.0384
-     20 H11         1.6964   -0.0245   -2.7889 H         1 MOL         0.0439
-     21 H12         1.3372    1.6069   -3.3453 H         1 MOL         0.0439
-     22 H13        -1.0719    1.2976   -2.8258 H         1 MOL         0.0408
-     23 H14        -0.7535   -0.3246   -2.2066 H         1 MOL         0.0408
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    5 1
-     4    3    9 2
-     5    4    6 1
-     6    5    7 1
-     7    6    8 1
-     8    7    8 1
-     9    1   10 1
-    10    2   11 1
-    11    3   12 1
-    12    4   13 1
-    13    4   14 1
-    14    4   15 1
-    15    5   16 1
-    16    5   17 1
-    17    6   18 1
-    18    6   19 1
-    19    7   20 1
-    20    7   21 1
-    21    8   22 1
-    22    8   23 1
diff --git a/mol2files_sybyl/mobley_6082662.mol2 b/mol2files_sybyl/mobley_6082662.mol2
deleted file mode 100644
index ba7bcd4d..00000000
--- a/mol2files_sybyl/mobley_6082662.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-4-nitroaniline
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL        -0.2249
-      2 C2          2.8780   -1.6520    2.0020 C.ar      1 MOL        -0.2250
-      3 C3          0.8070   -0.4630    0.5610 C.ar      1 MOL        -0.0165
-      4 C4          1.8000   -1.0790    2.6760 C.ar      1 MOL        -0.0165
-      5 C5          2.9210   -1.6310    0.6080 C.ar      1 MOL         0.2223
-      6 C6          0.7640   -0.4840    1.9550 C.ar      1 MOL        -0.2429
-      7 N1          4.0110   -2.2110   -0.0730 N.pl3     1 MOL        -0.8494
-      8 N2         -0.3340    0.1000    2.6410 N.pl3     1 MOL         0.6228
-      9 O1         -1.2550    0.6300    1.9740 O.2       1 MOL        -0.3703
-     10 O2         -0.3530    0.0700    3.8950 O.2       1 MOL        -0.3704
-     11 H1          1.9090   -1.0150   -1.1990 H         1 MOL         0.1448
-     12 H2          3.6810   -2.1120    2.5730 H         1 MOL         0.1450
-     13 H3          0.0060   -0.0030   -0.0130 H         1 MOL         0.1679
-     14 H4          1.7800   -1.1020    3.7630 H         1 MOL         0.1678
-     15 H5          4.0080   -2.2310   -1.0730 H         1 MOL         0.4227
-     16 H6          4.7240   -2.6750    0.4540 H         1 MOL         0.4227
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    8    9 2
-    10    8   10 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    7   15 1
-    16    7   16 1
diff --git a/mol2files_sybyl/mobley_6102880.mol2 b/mol2files_sybyl/mobley_6102880.mol2
deleted file mode 100644
index 91af79dd..00000000
--- a/mol2files_sybyl/mobley_6102880.mol2
+++ /dev/null
@@ -1,55 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_052
-   23    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8790   -1.0380   -0.1130 C.ar      1 MOL        -0.1500
-      2 C2          4.4330   -3.6140    6.0240 C.ar      1 MOL        -0.1500
-      3 C3          1.9160   -2.2550    0.5680 C.ar      1 MOL        -0.1085
-      4 C4          1.8020    0.1590    0.6010 C.ar      1 MOL        -0.1085
-      5 C5          4.8770   -2.8200    4.9660 C.ar      1 MOL        -0.1085
-      6 C6          3.0950   -3.5670    6.4170 C.ar      1 MOL        -0.1085
-      7 C7          1.8770   -2.2750    1.9620 C.ar      1 MOL        -0.1575
-      8 C8          1.7620    0.1380    1.9950 C.ar      1 MOL        -0.1575
-      9 C9          3.9840   -1.9800    4.3010 C.ar      1 MOL        -0.1575
-     10 C10         2.2020   -2.7270    5.7520 C.ar      1 MOL        -0.1575
-     11 C11         1.8000   -1.0790    2.6760 C.ar      1 MOL         0.1051
-     12 C12         2.6460   -1.9330    4.6940 C.ar      1 MOL         0.1051
-     13 O1          1.7590   -1.0980    4.0360 O.3       1 MOL        -0.2512
-     14 H1          1.9110   -1.0220   -1.1980 H         1 MOL         0.1340
-     15 H2          5.1280   -4.2690    6.5410 H         1 MOL         0.1340
-     16 H3          1.9760   -3.1860    0.0130 H         1 MOL         0.1350
-     17 H4          1.7730    1.1060    0.0700 H         1 MOL         0.1350
-     18 H5          5.9190   -2.8560    4.6600 H         1 MOL         0.1350
-     19 H6          2.7500   -4.1860    7.2400 H         1 MOL         0.1350
-     20 H7          1.9040   -3.2260    2.4870 H         1 MOL         0.1490
-     21 H8          1.7010    1.0730    2.5450 H         1 MOL         0.1490
-     22 H9          4.3370   -1.3630    3.4790 H         1 MOL         0.1490
-     23 H10         1.1610   -2.6930    6.0630 H         1 MOL         0.1490
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    2    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7   11 ar
-    10    8   11 ar
-    11    9   12 ar
-    12   10   12 ar
-    13   11   13 1
-    14   12   13 1
-    15    1   14 1
-    16    2   15 1
-    17    3   16 1
-    18    4   17 1
-    19    5   18 1
-    20    6   19 1
-    21    7   20 1
-    22    8   21 1
-    23    9   22 1
-    24   10   23 1
diff --git a/mol2files_sybyl/mobley_6115639.mol2 b/mol2files_sybyl/mobley_6115639.mol2
deleted file mode 100644
index d9f24245..00000000
--- a/mol2files_sybyl/mobley_6115639.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-trimethyl
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0020   -0.2850   -0.3280 C.3       1 MOL         0.1518
-      2 C2          1.1530   -0.7790   -4.7430 C.3       1 MOL         0.1525
-      3 C3          3.3410    1.8570   -2.0450 C.3       1 MOL         0.1480
-      4 O1          2.8150   -2.0290   -2.3080 O.2       1 MOL        -0.7999
-      5 O2          1.0800   -0.1390   -1.7360 O.3       1 MOL        -0.5718
-      6 O3          2.1850   -0.1340   -4.0170 O.3       1 MOL        -0.5803
-      7 O4          3.5620    0.4610   -1.9410 O.3       1 MOL        -0.5462
-      8 P1          2.4480   -0.5830   -2.4830 P.3       1 MOL         1.5975
-      9 H1          0.0240    0.0560    0.0210 H         1 MOL         0.0633
-     10 H2          1.7940    0.3010    0.1450 H         1 MOL         0.0337
-     11 H3          1.1300   -1.3400   -0.0730 H         1 MOL         0.0484
-     12 H4          1.1040   -0.3670   -5.7530 H         1 MOL         0.0473
-     13 H5          0.1990   -0.6320   -4.2310 H         1 MOL         0.0430
-     14 H6          1.3730   -1.8480   -4.7980 H         1 MOL         0.0588
-     15 H7          4.1970    2.3950   -1.6290 H         1 MOL         0.0665
-     16 H8          2.4310    2.1240   -1.5020 H         1 MOL         0.0417
-     17 H9          3.2240    2.1210   -3.0990 H         1 MOL         0.0456
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    6 1
-     3    3    7 1
-     4    4    8 2
-     5    5    8 1
-     6    6    8 1
-     7    7    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    3   17 1
diff --git a/mol2files_sybyl/mobley_6175884.mol2 b/mol2files_sybyl/mobley_6175884.mol2
deleted file mode 100644
index 46a4382f..00000000
--- a/mol2files_sybyl/mobley_6175884.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-4_methylbenzaldehyde
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0737
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0737
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1480
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1480
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.2035
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0331
-      7 C7          1.9055   -1.0700   -1.5589 C.2       1 MOL         0.5735
-      8 C8          1.8299   -0.9327    4.1745 C.3       1 MOL        -0.0682
-      9 O1          2.8220   -1.5813   -2.2083 O.2       1 MOL        -0.5283
-     10 H1         -0.0059    0.0032    0.0092 H         1 MOL         0.1435
-     11 H2          3.7746   -2.0647    0.1081 H         1 MOL         0.1435
-     12 H3         -0.0372    0.0603    2.4723 H         1 MOL         0.1371
-     13 H4          3.7415   -2.0051    2.5705 H         1 MOL         0.1371
-     14 H5          1.0459   -0.6098   -2.0931 H         1 MOL        -0.0034
-     15 H6          2.7333   -0.4417    4.5566 H         1 MOL         0.0484
-     16 H7          0.9533   -0.3880    4.5482 H         1 MOL         0.0484
-     17 H8          1.7788   -1.9448    4.5969 H         1 MOL         0.0484
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7    9 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    8   15 1
-    16    8   16 1
-    17    8   17 1
diff --git a/mol2files_sybyl/mobley_6195751.mol2 b/mol2files_sybyl/mobley_6195751.mol2
deleted file mode 100644
index 699b77bc..00000000
--- a/mol2files_sybyl/mobley_6195751.mol2
+++ /dev/null
@@ -1,54 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_009
-   23    23     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.6890   -0.9010    3.3120 C.ar      1 MOL        -0.1906
-      2 C2          2.9110   -1.5650    0.8940 C.ar      1 MOL         0.1231
-      3 C3          1.6780   -0.9120    0.8960 C.ar      1 MOL         0.0511
-      4 C4          3.5320   -1.8860    2.1000 C.ar      1 MOL         0.0511
-      5 C5          1.0670   -0.5800    2.1060 C.ar      1 MOL         0.0579
-      6 C6          2.9220   -1.5540    3.3100 C.ar      1 MOL         0.0579
-      7 C7          1.0490   -0.5530    4.5800 C.2       1 MOL         0.5875
-      8 C8          0.2110   -1.5840   -0.8510 C.3       1 MOL         0.1102
-      9 C9          4.7150   -3.9490    2.0730 C.3       1 MOL         0.1102
-     10 O1         -0.0580   -0.9760    4.9060 O.2       1 MOL        -0.4891
-     11 O2          3.5080   -1.8890   -0.2890 O.3       1 MOL        -0.4821
-     12 O3          1.0860   -0.6060   -0.2950 O.3       1 MOL        -0.3259
-     13 O4          4.7390   -2.5250    2.0770 O.3       1 MOL        -0.3259
-     14 Cl1        -0.4640    0.2320    2.0880 Cl        1 MOL        -0.0489
-     15 Cl2         3.7110   -1.9610    4.7980 Cl        1 MOL        -0.0489
-     16 H1          1.6090    0.1240    5.2570 H         1 MOL         0.0202
-     17 H2         -0.1930   -1.2160   -1.7970 H         1 MOL         0.0500
-     18 H3         -0.6020   -1.7880   -0.1490 H         1 MOL         0.0500
-     19 H4          0.7730   -2.5030   -1.0300 H         1 MOL         0.0500
-     20 H5          5.7390   -4.3320    2.0540 H         1 MOL         0.0500
-     21 H6          4.1660   -4.3030    1.1970 H         1 MOL         0.0500
-     22 H7          4.2150   -4.2990    2.9800 H         1 MOL         0.0500
-     23 H8          4.3530   -2.3360   -0.1240 H         1 MOL         0.4430
-@<TRIPOS>BOND
-     1    1    5 ar
-     2    1    6 ar
-     3    1    7 1
-     4    2    3 ar
-     5    2    4 ar
-     6    2   11 1
-     7    3    5 ar
-     8    3   12 1
-     9    4    6 ar
-    10    4   13 1
-    11    5   14 1
-    12    6   15 1
-    13    7   10 2
-    14    8   12 1
-    15    9   13 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22    9   22 1
-    23   11   23 1
diff --git a/mol2files_sybyl/mobley_6198745.mol2 b/mol2files_sybyl/mobley_6198745.mol2
deleted file mode 100644
index 4d5a5058..00000000
--- a/mol2files_sybyl/mobley_6198745.mol2
+++ /dev/null
@@ -1,65 +0,0 @@
-@<TRIPOS>MOLECULE
-ac3glyc.xyz	      0.0000000
-   29    28     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.5004    0.0000    0.0000 C.2       1 MOL         0.6502
-      2 C2          6.6413   -3.2578    3.1617 C.2       1 MOL         0.6451
-      3 C3          3.0295    0.0275    2.9671 C.2       1 MOL         0.6565
-      4 C4          0.0000    0.0000    0.0000 C.3       1 MOL        -0.1550
-      5 C5          6.8263   -3.4907    4.6340 C.3       1 MOL        -0.1548
-      6 C6          3.4045    1.3595    3.5474 C.3       1 MOL        -0.1540
-      7 C7          3.3800   -1.4578    0.0808 C.3       1 MOL         0.1236
-      8 C8          5.1860   -2.3751    1.5474 C.3       1 MOL         0.1426
-      9 C9          3.8355   -1.6877    1.5166 C.3       1 MOL         0.1220
-     10 O1          2.1869    0.9726    0.0000 O.2       1 MOL        -0.5329
-     11 O2          7.4218   -3.5564    2.3147 O.2       1 MOL        -0.5288
-     12 O3          1.9990   -0.5378    3.1584 O.2       1 MOL        -0.5373
-     13 O4          1.9823   -1.2394    0.0114 O.3       1 MOL        -0.4279
-     14 O5          5.4805   -2.6678    2.9006 O.3       1 MOL        -0.4262
-     15 O6          3.9950   -0.4460    2.1867 O.3       1 MOL        -0.4263
-     16 H1         -0.3753   -0.6574   -0.7748 H         1 MOL         0.0674
-     17 H2         -0.3607    1.0069   -0.1495 H         1 MOL         0.0717
-     18 H3         -0.3426   -0.3765    0.9574 H         1 MOL         0.0799
-     19 H4          6.8026   -2.5417    5.1572 H         1 MOL         0.0695
-     20 H5          6.0123   -4.0975    5.0133 H         1 MOL         0.0695
-     21 H6          7.7710   -3.9853    4.8040 H         1 MOL         0.0735
-     22 H7          3.4578    2.0830    2.7417 H         1 MOL         0.0785
-     23 H8          2.6578    1.6630    4.2662 H         1 MOL         0.0710
-     24 H9          4.3803    1.3023    4.0142 H         1 MOL         0.0675
-     25 H10         3.5520   -2.3521   -0.5031 H         1 MOL         0.0727
-     26 H11         3.9112   -0.6268   -0.3600 H         1 MOL         0.0737
-     27 H12         5.1553   -3.2966    0.9804 H         1 MOL         0.0551
-     28 H13         5.9591   -1.7397    1.1354 H         1 MOL         0.0633
-     29 H14         3.1032   -2.2854    2.0397 H         1 MOL         0.0901
-@<TRIPOS>BOND
-     1    1    4 1
-     2    1   10 2
-     3    1   13 1
-     4    2    5 1
-     5    2   11 2
-     6    2   14 1
-     7    3    6 1
-     8    3   12 2
-     9    3   15 1
-    10    7    9 1
-    11    7   13 1
-    12    8    9 1
-    13    8   14 1
-    14    9   15 1
-    15    4   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
-    22    6   23 1
-    23    6   24 1
-    24    7   25 1
-    25    7   26 1
-    26    8   27 1
-    27    8   28 1
-    28    9   29 1
diff --git a/mol2files_sybyl/mobley_6201330.mol2 b/mol2files_sybyl/mobley_6201330.mol2
deleted file mode 100644
index d49d5223..00000000
--- a/mol2files_sybyl/mobley_6201330.mol2
+++ /dev/null
@@ -1,58 +0,0 @@
-@<TRIPOS>MOLECULE
-propyl
-   25    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.0260   -0.3390    1.1230 C.ar      1 MOL        -0.0392
-      2 C2          1.7370   -2.3500    0.7670 C.ar      1 MOL        -0.0288
-      3 C3          1.9470    0.2340    1.7960 C.ar      1 MOL        -0.1754
-      4 C4          0.6580   -1.7780    1.4400 C.ar      1 MOL        -0.2353
-      5 C5          2.9210   -1.6310    0.6080 C.ar      1 MOL        -0.1738
-      6 C6          0.7630   -0.4860    1.9550 C.ar      1 MOL         0.1582
-      7 C7          4.0460   -2.2280   -0.0940 C.2       1 MOL         0.6526
-      8 C8          5.3270   -6.3740   -2.3610 C.3       1 MOL        -0.0931
-      9 C9          4.2760   -5.5690   -1.6180 C.3       1 MOL        -0.0869
-     10 C10         4.7890   -4.1910   -1.2290 C.3       1 MOL         0.1417
-     11 O1          5.1330   -1.6660   -0.2810 O.2       1 MOL        -0.5490
-     12 O2         -0.2900    0.0730    2.6110 O.3       1 MOL        -0.4905
-     13 O3          3.7560   -3.4950   -0.5230 O.3       1 MOL        -0.4458
-     14 H1          3.9450    0.2310    1.0040 H         1 MOL         0.1610
-     15 H2          1.6440   -3.3580    0.3690 H         1 MOL         0.1568
-     16 H3          2.0350    1.2410    2.1950 H         1 MOL         0.1582
-     17 H4         -0.2630   -2.3430    1.5600 H         1 MOL         0.1400
-     18 H5          5.6570   -5.8490   -3.2630 H         1 MOL         0.0371
-     19 H6          6.2010   -6.5360   -1.7230 H         1 MOL         0.0371
-     20 H7          4.9350   -7.3520   -2.6560 H         1 MOL         0.0394
-     21 H8          3.9580   -6.1110   -0.7190 H         1 MOL         0.0524
-     22 H9          3.3780   -5.4650   -2.2400 H         1 MOL         0.0521
-     23 H10         5.6650   -4.2690   -0.5770 H         1 MOL         0.0529
-     24 H11         5.0570   -3.6090   -2.1170 H         1 MOL         0.0537
-     25 H12        -1.0360   -0.5460    2.6400 H         1 MOL         0.4243
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   12 1
-     9    7   11 2
-    10    7   13 1
-    11    8    9 1
-    12    9   10 1
-    13   10   13 1
-    14    1   14 1
-    15    2   15 1
-    16    3   16 1
-    17    4   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
-    21    9   21 1
-    22    9   22 1
-    23   10   23 1
-    24   10   24 1
-    25   12   25 1
diff --git a/mol2files_sybyl/mobley_6232400.mol2 b/mol2files_sybyl/mobley_6232400.mol2
deleted file mode 100644
index 0bc768bc..00000000
--- a/mol2files_sybyl/mobley_6232400.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-3_formylpyridine
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2061   -0.4420    0.9680 C.ar      1 MOL        -0.2609
-      2 C2          1.3347   -0.0801    1.6952 C.ar      1 MOL        -0.0425
-      3 C3         -0.6461   -1.3849    1.5199 C.ar      1 MOL         0.4237
-      4 C4          0.6597   -1.5966    3.3985 C.ar      1 MOL         0.4454
-      5 C5          1.5731   -0.6637    2.9345 C.ar      1 MOL        -0.3153
-      6 C6          2.7429   -0.3065    3.7179 C.2       1 MOL         0.5776
-      7 N1         -0.4477   -1.9735    2.7207 N.ar      1 MOL        -0.6726
-      8 O1          2.9924   -0.7994    4.8226 O.2       1 MOL        -0.5204
-      9 H1         -0.0001    0.0001    0.0000 H         1 MOL         0.1497
-     10 H2          2.0212    0.6571    1.2875 H         1 MOL         0.1509
-     11 H3         -1.5405   -1.7009    0.9932 H         1 MOL         0.0271
-     12 H4          0.7917   -2.0862    4.3586 H         1 MOL         0.0353
-     13 H5          3.4372    0.4494    3.2883 H         1 MOL         0.0020
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    7 ar
-     5    4    5 ar
-     6    4    7 ar
-     7    5    6 1
-     8    6    8 2
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    6   13 1
diff --git a/mol2files_sybyl/mobley_6235784.mol2 b/mol2files_sybyl/mobley_6235784.mol2
deleted file mode 100644
index 6c896927..00000000
--- a/mol2files_sybyl/mobley_6235784.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-2_chlorobutane
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.7006   -2.1097   -1.3386 C.3       1 MOL        -0.0931
-      2 C2         -0.9783    1.2306   -3.2091 C.3       1 MOL        -0.1008
-      3 C3         -1.0182   -1.1038   -2.2565 C.3       1 MOL        -0.0850
-      4 C4         -1.7156    0.2611   -2.2930 C.3       1 MOL         0.0639
-      5 Cl1        -1.8144    0.9744   -0.6546 Cl        1 MOL        -0.2123
-      6 H1         -1.1116   -3.0313   -1.2896 H         1 MOL         0.0381
-      7 H2         -2.6994   -2.3745   -1.6975 H         1 MOL         0.0381
-      8 H3         -1.7918   -1.7134   -0.3223 H         1 MOL         0.0381
-      9 H4         -0.9911    0.8787   -4.2464 H         1 MOL         0.0475
-     10 H5         -1.4536    2.2172   -3.1894 H         1 MOL         0.0475
-     11 H6          0.0669    1.3553   -2.9054 H         1 MOL         0.0475
-     12 H7         -0.9503   -1.5255   -3.2669 H         1 MOL         0.0515
-     13 H8          0.0119   -0.9687   -1.9038 H         1 MOL         0.0515
-     14 H9         -2.7449    0.1443   -2.6488 H         1 MOL         0.0676
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    4 1
-     3    3    4 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
diff --git a/mol2files_sybyl/mobley_6239320.mol2 b/mol2files_sybyl/mobley_6239320.mol2
deleted file mode 100644
index 0fa4ee86..00000000
--- a/mol2files_sybyl/mobley_6239320.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-cyanuric
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4150   -0.7480    1.8790 C.2       1 MOL         0.8209
-      2 C2          0.3980   -3.0670    2.2040 C.2       1 MOL         0.8215
-      3 C3          0.7610   -1.9190    0.0380 C.2       1 MOL         0.8210
-      4 N1         -0.2360   -1.9040    2.6350 N.am      1 MOL        -0.5913
-      5 N2          0.1070   -0.8200    0.5900 N.am      1 MOL        -0.5907
-      6 N3          0.8740   -3.0090    0.8970 N.am      1 MOL        -0.5914
-      7 O1         -0.9860    0.2530    2.3130 O.2       1 MOL        -0.6056
-      8 O2          0.5270   -4.0610    2.9190 O.2       1 MOL        -0.6054
-      9 O3          1.2020   -1.9250   -1.1120 O.2       1 MOL        -0.6059
-     10 H1         -0.5990   -1.8980    3.5830 H         1 MOL         0.3755
-     11 H2          0.0000    0.0000    0.0000 H         1 MOL         0.3758
-     12 H3          1.3440   -3.8350    0.5380 H         1 MOL         0.3755
-@<TRIPOS>BOND
-     1    1    4 am
-     2    1    5 am
-     3    1    7 2
-     4    2    4 am
-     5    2    6 am
-     6    2    8 2
-     7    3    5 am
-     8    3    6 am
-     9    3    9 2
-    10    4   10 1
-    11    5   11 1
-    12    6   12 1
diff --git a/mol2files_sybyl/mobley_6248915.mol2 b/mol2files_sybyl/mobley_6248915.mol2
deleted file mode 100644
index 84f3916f..00000000
--- a/mol2files_sybyl/mobley_6248915.mol2
+++ /dev/null
@@ -1,63 +0,0 @@
-@<TRIPOS>MOLECULE
-n_octylamine
-   28    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -3.5681   -0.5598   -0.1097 C.3       1 MOL        -0.0896
-      2 C2         -2.2991    0.2702    0.0096 C.3       1 MOL        -0.0775
-      3 C3         -2.5102    1.7549   -0.2984 C.3       1 MOL        -0.0764
-      4 C4         -1.2345    2.5882   -0.1504 C.3       1 MOL        -0.0767
-      5 C5         -1.4284    4.0632   -0.5169 C.3       1 MOL        -0.0768
-      6 C6         -0.1612    4.9037   -0.3449 C.3       1 MOL        -0.0752
-      7 C7         -0.4041    6.3611   -0.7464 C.3       1 MOL        -0.0789
-      8 C8          0.8515    7.2070   -0.5416 C.3       1 MOL         0.1603
-      9 N1          0.5967    8.5916   -0.9212 N.3       1 MOL        -0.9165
-     10 H1         -4.0243   -0.4404   -1.0975 H         1 MOL         0.0314
-     11 H2         -4.3045   -0.2781    0.6487 H         1 MOL         0.0314
-     12 H3         -3.3373   -1.6207    0.0307 H         1 MOL         0.0314
-     13 H4         -1.8799    0.1533    1.0157 H         1 MOL         0.0369
-     14 H5         -1.5554   -0.1275   -0.6914 H         1 MOL         0.0369
-     15 H6         -2.8798    1.8421   -1.3274 H         1 MOL         0.0379
-     16 H7         -3.2962    2.1475    0.3565 H         1 MOL         0.0379
-     17 H8         -0.8559    2.5206    0.8758 H         1 MOL         0.0387
-     18 H9         -0.4573    2.1736   -0.8042 H         1 MOL         0.0387
-     19 H10        -1.7536    4.1147   -1.5635 H         1 MOL         0.0387
-     20 H11        -2.2398    4.4884    0.0864 H         1 MOL         0.0387
-     21 H12         0.1725    4.8709    0.6982 H         1 MOL         0.0407
-     22 H13         0.6449    4.4837   -0.9586 H         1 MOL         0.0407
-     23 H14        -0.7123    6.4041   -1.7988 H         1 MOL         0.0429
-     24 H15        -1.2301    6.7702   -0.1511 H         1 MOL         0.0429
-     25 H16         1.6732    6.8155   -1.1510 H         1 MOL         0.0232
-     26 H17         1.1666    7.1703    0.5070 H         1 MOL         0.0232
-     27 H18         0.9817    9.2079   -0.2093 H         1 MOL         0.3474
-     28 H19        -0.4073    8.7544   -0.9308 H         1 MOL         0.3474
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    7    8 1
-     8    8    9 1
-     9    1   10 1
-    10    1   11 1
-    11    1   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    6   22 1
-    22    7   23 1
-    23    7   24 1
-    24    8   25 1
-    25    8   26 1
-    26    9   27 1
-    27    9   28 1
diff --git a/mol2files_sybyl/mobley_6250025.mol2 b/mol2files_sybyl/mobley_6250025.mol2
deleted file mode 100644
index 6e9474c0..00000000
--- a/mol2files_sybyl/mobley_6250025.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-1_iodohexane
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.6358   -0.6970    0.5558 C.3       1 MOL        -0.0900
-      2 C2         -0.0569   -1.1329    1.8370 C.3       1 MOL        -0.0783
-      3 C3          0.8240   -2.0750    2.6572 C.3       1 MOL        -0.0767
-      4 C4          0.1101   -2.5375    3.9297 C.3       1 MOL        -0.0786
-      5 C5          1.0061   -3.4606    4.7630 C.3       1 MOL        -0.0737
-      6 C6          0.3014   -4.0388    5.9913 C.3       1 MOL         0.0721
-      7 I1          1.5336   -5.4151    7.0675 I         1 MOL        -0.2565
-      8 H1          1.5684   -0.1672    0.7746 H         1 MOL         0.0323
-      9 H2         -0.0116   -0.0235   -0.0146 H         1 MOL         0.0323
-     10 H3          0.8702   -1.5594   -0.0764 H         1 MOL         0.0323
-     11 H4         -0.3067   -0.2456    2.4304 H         1 MOL         0.0386
-     12 H5         -1.0004   -1.6305    1.5843 H         1 MOL         0.0386
-     13 H6          1.7577   -1.5653    2.9246 H         1 MOL         0.0395
-     14 H7          1.0942   -2.9470    2.0493 H         1 MOL         0.0395
-     15 H8         -0.8110   -3.0679    3.6591 H         1 MOL         0.0418
-     16 H9         -0.1831   -1.6596    4.5156 H         1 MOL         0.0418
-     17 H10         1.9223   -2.9329    5.0546 H         1 MOL         0.0521
-     18 H11         1.3175   -4.3001    4.1281 H         1 MOL         0.0521
-     19 H12        -0.0340   -3.2340    6.6545 H         1 MOL         0.0705
-     20 H13        -0.5964   -4.5743    5.6615 H         1 MOL         0.0705
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    6   19 1
-    19    6   20 1
diff --git a/mol2files_sybyl/mobley_6257907.mol2 b/mol2files_sybyl/mobley_6257907.mol2
deleted file mode 100644
index 9f71781a..00000000
--- a/mol2files_sybyl/mobley_6257907.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-3_chloroaniline
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0835
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1950
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.1702
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1939
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL         0.1573
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.0582
-      7 N1          4.0470   -2.1451    0.0018 N.pl3     1 MOL        -0.8283
-      8 Cl1         1.9070   -0.6513    4.4195 Cl        1 MOL        -0.1003
-      9 H1          0.0002    0.0004   -0.0002 H         1 MOL         0.1351
-     10 H2          1.8869   -1.0955   -1.1606 H         1 MOL         0.1349
-     11 H3         -0.0030    0.2019    2.4601 H         1 MOL         0.1469
-     12 H4          3.8066   -1.8045    2.6251 H         1 MOL         0.1465
-     13 H5          3.8595   -2.7662   -0.7590 H         1 MOL         0.3962
-     14 H6          4.9720   -2.0313    0.3641 H         1 MOL         0.3962
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
diff --git a/mol2files_sybyl/mobley_6266306.mol2 b/mol2files_sybyl/mobley_6266306.mol2
deleted file mode 100644
index c5738fb8..00000000
--- a/mol2files_sybyl/mobley_6266306.mol2
+++ /dev/null
@@ -1,30 +0,0 @@
-@<TRIPOS>MOLECULE
-azetidine
-   11    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7944   -0.6101   -0.4450 C.3       1 MOL        -0.0984
-      2 C2          0.4847   -1.1022   -1.8659 C.3       1 MOL         0.1161
-      3 C3          1.9058    0.2049   -1.1213 C.3       1 MOL         0.1161
-      4 N1          1.1341    0.1261   -2.3857 N.3       1 MOL        -0.7757
-      5 H1         -0.0003   -0.0008    0.0006 H         1 MOL         0.0568
-      6 H2          1.1176   -1.3693    0.2712 H         1 MOL         0.0568
-      7 H3          1.0056   -2.0259   -2.1445 H         1 MOL         0.0478
-      8 H4         -0.5754   -1.2007   -2.1135 H         1 MOL         0.0478
-      9 H5          2.0526    1.2173   -0.7362 H         1 MOL         0.0478
-     10 H6          2.8743   -0.3068   -1.1651 H         1 MOL         0.0478
-     11 H7          1.6995   -0.0099   -3.2220 H         1 MOL         0.3370
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    4 1
-     5    1    5 1
-     6    1    6 1
-     7    2    7 1
-     8    2    8 1
-     9    3    9 1
-    10    3   10 1
-    11    4   11 1
diff --git a/mol2files_sybyl/mobley_627267.mol2 b/mol2files_sybyl/mobley_627267.mol2
deleted file mode 100644
index 915e9213..00000000
--- a/mol2files_sybyl/mobley_627267.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-1_bromo_2_methylpropane
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.3901   -0.1784   -1.0082 C.3       1 MOL        -0.0920
-      2 C2         -0.6997    1.9368   -1.7724 C.3       1 MOL        -0.0920
-      3 C3          0.0069    0.2526   -3.4789 C.3       1 MOL        -0.0031
-      4 C4         -0.5318    0.4429   -2.0613 C.3       1 MOL        -0.0634
-      5 Br1         1.7597    1.0800   -3.6874 Br        1 MOL        -0.1816
-      6 H1          1.3970    0.2500   -1.0594 H         1 MOL         0.0392
-      7 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0392
-      8 H3          0.4761   -1.2616   -1.1367 H         1 MOL         0.0392
-      9 H4          0.2569    2.4656   -1.8427 H         1 MOL         0.0392
-     10 H5         -1.1023    2.0963   -0.7667 H         1 MOL         0.0392
-     11 H6         -1.3940    2.3951   -2.4847 H         1 MOL         0.0392
-     12 H7         -0.6456    0.6936   -4.2382 H         1 MOL         0.0703
-     13 H8          0.1620   -0.8051   -3.7128 H         1 MOL         0.0703
-     14 H9         -1.5194   -0.0274   -1.9739 H         1 MOL         0.0561
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    4 1
-     4    3    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
diff --git a/mol2files_sybyl/mobley_628086.mol2 b/mol2files_sybyl/mobley_628086.mol2
deleted file mode 100644
index 21acb496..00000000
--- a/mol2files_sybyl/mobley_628086.mol2
+++ /dev/null
@@ -1,31 +0,0 @@
-@<TRIPOS>MOLECULE
-111_trifluoropropan_2_ol
-   12    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0796    0.6412   -0.8830 C.3       1 MOL        -0.1393
-      2 C2          0.6187   -0.1276   -2.0799 C.3       1 MOL         0.1258
-      3 C3          0.8242    0.7688   -3.2824 C.3       1 MOL         0.5969
-      4 O1          1.8730   -0.7089   -1.7384 O.3       1 MOL        -0.5713
-      5 F1         -0.3455    1.3083   -3.6905 F         1 MOL        -0.2433
-      6 F2          1.6591    1.7892   -2.9854 F         1 MOL        -0.2433
-      7 F3          1.3527    0.0923   -4.3241 F         1 MOL        -0.2433
-      8 H1          0.7225    1.4948   -0.6419 H         1 MOL         0.0626
-      9 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0626
-     10 H3         -0.9121    1.0494   -1.1059 H         1 MOL         0.0626
-     11 H4         -0.0690   -0.9384   -2.3422 H         1 MOL         0.1134
-     12 H5          1.7006   -1.6420   -1.5365 H         1 MOL         0.4165
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    2    4 1
-     4    3    5 1
-     5    3    6 1
-     6    3    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    4   12 1
diff --git a/mol2files_sybyl/mobley_6303022.mol2 b/mol2files_sybyl/mobley_6303022.mol2
deleted file mode 100644
index b86f7d64..00000000
--- a/mol2files_sybyl/mobley_6303022.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-4_ethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1834   -0.3460    1.0107 C.ar      1 MOL        -0.2461
-      2 C2          1.5263   -0.4068    3.0052 C.ar      1 MOL        -0.2461
-      3 C3         -0.7036   -1.1995    1.6468 C.ar      1 MOL         0.3944
-      4 C4          0.5791   -1.2576    3.5520 C.ar      1 MOL         0.3944
-      5 C5          1.3172    0.0532    1.7098 C.ar      1 MOL        -0.0292
-      6 C6          3.3948    0.2159    0.3157 C.3       1 MOL        -0.0868
-      7 C7          2.3048    0.9706    1.0728 C.3       1 MOL        -0.0519
-      8 N1         -0.5344   -1.6671    2.9040 N.ar      1 MOL        -0.6682
-      9 H1         -0.0078   -0.0051   -0.0010 H         1 MOL         0.1423
-     10 H2          2.4005   -0.1139    3.5765 H         1 MOL         0.1423
-     11 H3         -1.6029   -1.5408    1.1447 H         1 MOL         0.0207
-     12 H4          0.6956   -1.6444    4.5591 H         1 MOL         0.0207
-     13 H5          3.9540   -0.4445    0.9872 H         1 MOL         0.0378
-     14 H6          4.1036    0.9136   -0.1413 H         1 MOL         0.0378
-     15 H7          2.9646   -0.4009   -0.4806 H         1 MOL         0.0378
-     16 H8          1.7973    1.6605    0.3793 H         1 MOL         0.0500
-     17 H9          2.7756    1.6160    1.8321 H         1 MOL         0.0500
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    8 ar
-     6    4    8 ar
-     7    5    7 1
-     8    6    7 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    6   13 1
-    14    6   14 1
-    15    6   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_6309289.mol2 b/mol2files_sybyl/mobley_6309289.mol2
deleted file mode 100644
index d9899398..00000000
--- a/mol2files_sybyl/mobley_6309289.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-piperidine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8727    0.0537    0.6622 C.3       1 MOL        -0.0729
-      2 C2          0.9309   -1.2002    1.5290 C.3       1 MOL        -0.0881
-      3 C3          0.7738    1.3024    1.5330 C.3       1 MOL        -0.0881
-      4 C4         -0.2145   -1.2292    2.5390 C.3       1 MOL         0.1557
-      5 C5         -0.3664    1.1848    2.5425 C.3       1 MOL         0.1557
-      6 N1         -0.2335   -0.0198    3.3628 N.3       1 MOL        -0.8034
-      7 H1          1.7601    0.1103    0.0222 H         1 MOL         0.0395
-      8 H2         -0.0002   -0.0001    0.0003 H         1 MOL         0.0395
-      9 H3          0.8876   -2.0915    0.8931 H         1 MOL         0.0426
-     10 H4          1.8907   -1.2319    2.0603 H         1 MOL         0.0426
-     11 H5          1.7219    1.4520    2.0648 H         1 MOL         0.0426
-     12 H6          0.6204    2.1836    0.8999 H         1 MOL         0.0426
-     13 H7         -1.1744   -1.3462    2.0209 H         1 MOL         0.0343
-     14 H8         -0.0949   -2.1004    3.1921 H         1 MOL         0.0343
-     15 H9         -0.3570    2.0624    3.1979 H         1 MOL         0.0343
-     16 H10        -1.3332    1.1823    2.0244 H         1 MOL         0.0343
-     17 H11        -1.0148   -0.0706    4.0158 H         1 MOL         0.3545
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    4   14 1
-    15    5   15 1
-    16    5   16 1
-    17    6   17 1
diff --git a/mol2files_sybyl/mobley_632905.mol2 b/mol2files_sybyl/mobley_632905.mol2
deleted file mode 100644
index 97e89f27..00000000
--- a/mol2files_sybyl/mobley_632905.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-4_methoxyacetophenone
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0479
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0479
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1978
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1978
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.2137
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1544
-      7 C7          1.9049   -1.0684   -1.5591 C.2       1 MOL         0.5770
-      8 C8          0.7591   -0.4552   -2.3566 C.3       1 MOL        -0.1935
-      9 C9          0.7071   -0.3159    4.6645 C.3       1 MOL         0.1154
-     10 O1          2.8467   -1.5933   -2.1858 O.2       1 MOL        -0.5407
-     11 O2          1.8310   -0.9388    4.0441 O.3       1 MOL        -0.3246
-     12 H1         -0.0058    0.0036    0.0093 H         1 MOL         0.1470
-     13 H2          3.7742   -2.0651    0.1078 H         1 MOL         0.1470
-     14 H3         -0.0368    0.0583    2.4748 H         1 MOL         0.1478
-     15 H4          3.7400   -2.0045    2.5730 H         1 MOL         0.1478
-     16 H5          0.6977    0.6164   -2.1503 H         1 MOL         0.0626
-     17 H6         -0.1781   -0.9577   -2.1036 H         1 MOL         0.0626
-     18 H7          0.9314   -0.5840   -3.4298 H         1 MOL         0.0626
-     19 H8         -0.1110   -1.0358    4.7448 H         1 MOL         0.0466
-     20 H9          0.3921    0.5450    4.0695 H         1 MOL         0.0466
-     21 H10         0.9936    0.0197    5.6640 H         1 MOL         0.0466
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   11 1
-     9    7    8 1
-    10    7   10 2
-    11    9   11 1
-    12    1   12 1
-    13    2   13 1
-    14    3   14 1
-    15    4   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
-    20    9   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_6334915.mol2 b/mol2files_sybyl/mobley_6334915.mol2
deleted file mode 100644
index 69038c4c..00000000
--- a/mol2files_sybyl/mobley_6334915.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08055_AM1BCC_v1_0
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.0018   -1.0984   -1.7613 C.3       1 MOL         0.1640
-      2 C2          0.2423    2.4467   -1.9785 C.3       1 MOL         0.1640
-      3 C3         -1.7470   -0.9081   -2.9060 C.3       1 MOL        -0.0701
-      4 C4         -1.8122   -2.2038   -2.0869 C.3       1 MOL         0.2535
-      5 O1          0.5921    0.2729   -3.9114 O.2       1 MOL        -0.7671
-      6 O2         -1.9320   -1.1351   -4.3316 O.3       1 MOL        -0.5802
-      7 O3          0.6400   -0.7877   -1.5486 O.3       1 MOL        -0.5695
-      8 O4         -0.6431    1.3467   -1.8876 O.3       1 MOL        -0.5695
-      9 P1         -0.2104   -0.0018   -2.6758 P.3       1 MOL         1.4604
-     10 Cl1        -3.4590   -2.9341   -2.3633 Cl        1 MOL        -0.0993
-     11 Cl2        -0.6331   -3.4403   -2.6018 Cl        1 MOL        -0.0993
-     12 Cl3        -1.6787   -1.9216   -0.3289 Cl        1 MOL        -0.0993
-     13 H1          2.4449   -1.3908   -0.8058 H         1 MOL         0.0456
-     14 H2          2.5499   -0.2382   -2.1508 H         1 MOL         0.0456
-     15 H3          2.0868   -1.9376   -2.4565 H         1 MOL         0.0456
-     16 H4         -0.0918    3.2230   -1.2855 H         1 MOL         0.0456
-     17 H5          0.2312    2.8505   -2.9942 H         1 MOL         0.0456
-     18 H6          1.2567    2.1420   -1.7068 H         1 MOL         0.0456
-     19 H7         -2.5713   -0.2473   -2.6179 H         1 MOL         0.1032
-     20 H8         -2.7880   -1.5848   -4.4612 H         1 MOL         0.4360
-@<TRIPOS>BOND
-     1    1    7 1
-     2    2    8 1
-     3    3    4 1
-     4    3    6 1
-     5    3    9 1
-     6    4   10 1
-     7    4   11 1
-     8    4   12 1
-     9    5    9 2
-    10    7    9 1
-    11    8    9 1
-    12    1   13 1
-    13    1   14 1
-    14    1   15 1
-    15    2   16 1
-    16    2   17 1
-    17    2   18 1
-    18    3   19 1
-    19    6   20 1
diff --git a/mol2files_sybyl/mobley_6338073.mol2 b/mol2files_sybyl/mobley_6338073.mol2
deleted file mode 100644
index 592e9431..00000000
--- a/mol2files_sybyl/mobley_6338073.mol2
+++ /dev/null
@@ -1,78 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08053_AM1BCC_v1_0
-   35    35     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.7758   -3.6124    4.1796 C.ar      1 MOL         0.9288
-      2 C2          1.4485   -1.7915    4.1042 C.ar      1 MOL         0.9377
-      3 C3          1.1923   -3.3146    5.7214 C.ar      1 MOL         0.7974
-      4 C4          5.0740   -5.3442    1.8494 C.3       1 MOL        -0.1094
-      5 C5          0.3951    1.0382    1.9005 C.3       1 MOL        -0.1029
-      6 C6          2.6295   -0.0412    1.7475 C.3       1 MOL        -0.1029
-      7 C7          0.5281   -1.3654    1.2480 C.3       1 MOL        -0.1029
-      8 C8         -0.1604   -2.3466    7.9012 C.3       1 MOL        -0.0634
-      9 C9          3.9696   -4.3789    2.2493 C.3       1 MOL         0.2158
-     10 C10         1.1623   -0.2815    2.1317 C.3       1 MOL         0.2443
-     11 N1          2.4431   -2.4821    3.5708 N.ar      1 MOL        -0.8522
-     12 N2          2.1707   -4.0803    5.2559 N.ar      1 MOL        -0.8054
-     13 N3          0.7832   -2.1716    5.1823 N.ar      1 MOL        -0.8377
-     14 N4          3.8151   -4.3963    3.6918 N.pl3     1 MOL        -0.8462
-     15 N5          1.0255   -0.5968    3.5561 N.pl3     1 MOL        -0.8355
-     16 S1          0.3433   -3.9194    7.1636 S.3       1 MOL        -0.1968
-     17 H1          6.0248   -5.0687    2.3178 H         1 MOL         0.0441
-     18 H2          4.8329   -6.3672    2.1577 H         1 MOL         0.0441
-     19 H3          5.2117   -5.3376    0.7638 H         1 MOL         0.0441
-     20 H4         -0.6654    0.9311    2.1578 H         1 MOL         0.0444
-     21 H5          0.8005    1.8454    2.5221 H         1 MOL         0.0444
-     22 H6          0.4539    1.3575    0.8539 H         1 MOL         0.0444
-     23 H7          3.2222   -0.9599    1.7633 H         1 MOL         0.0444
-     24 H8          3.1062    0.6704    2.4315 H         1 MOL         0.0444
-     25 H9          2.7079    0.3658    0.7326 H         1 MOL         0.0444
-     26 H10         1.0707   -2.3146    1.3059 H         1 MOL         0.0444
-     27 H11        -0.5087   -1.5617    1.5450 H         1 MOL         0.0444
-     28 H12         0.5237   -1.0612    0.1950 H         1 MOL         0.0444
-     29 H13        -0.6285   -2.5416    8.8701 H         1 MOL         0.0735
-     30 H14        -0.8896   -1.8340    7.2679 H         1 MOL         0.0735
-     31 H15         0.7060   -1.6987    8.0624 H         1 MOL         0.0735
-     32 H16         3.0368   -4.6775    1.7559 H         1 MOL         0.0514
-     33 H17         4.2400   -3.3758    1.8989 H         1 MOL         0.0514
-     34 H18         3.7002   -5.3132    4.1117 H         1 MOL         0.4420
-     35 H19         0.1159   -0.3999    3.9600 H         1 MOL         0.4341
-@<TRIPOS>BOND
-     1    1   11 ar
-     2    1   12 ar
-     3    1   14 1
-     4    2   11 ar
-     5    2   13 ar
-     6    2   15 1
-     7    3   12 ar
-     8    3   13 ar
-     9    3   16 1
-    10    4    9 1
-    11    5   10 1
-    12    6   10 1
-    13    7   10 1
-    14    8   16 1
-    15    9   14 1
-    16   10   15 1
-    17    4   17 1
-    18    4   18 1
-    19    4   19 1
-    20    5   20 1
-    21    5   21 1
-    22    5   22 1
-    23    6   23 1
-    24    6   24 1
-    25    6   25 1
-    26    7   26 1
-    27    7   27 1
-    28    7   28 1
-    29    8   29 1
-    30    8   30 1
-    31    8   31 1
-    32    9   32 1
-    33    9   33 1
-    34   14   34 1
-    35   15   35 1
diff --git a/mol2files_sybyl/mobley_6353617.mol2 b/mol2files_sybyl/mobley_6353617.mol2
deleted file mode 100644
index 3daf0ebd..00000000
--- a/mol2files_sybyl/mobley_6353617.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-3_acetylpyridine
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2061   -0.4420    0.9680 C.ar      1 MOL        -0.2610
-      2 C2          1.3347   -0.0801    1.6952 C.ar      1 MOL        -0.0465
-      3 C3         -0.6461   -1.3849    1.5199 C.ar      1 MOL         0.4207
-      4 C4          0.6597   -1.5966    3.3985 C.ar      1 MOL         0.4414
-      5 C5          1.5731   -0.6637    2.9345 C.ar      1 MOL        -0.2947
-      6 C6          2.7429   -0.3065    3.7179 C.2       1 MOL         0.5779
-      7 C7          2.9887   -0.9570    5.0760 C.3       1 MOL        -0.1945
-      8 N1         -0.4477   -1.9735    2.7207 N.ar      1 MOL        -0.6730
-      9 O1          3.5715    0.5323    3.3083 O.2       1 MOL        -0.5298
-     10 H1         -0.0001    0.0001    0.0000 H         1 MOL         0.1488
-     11 H2          2.0212    0.6571    1.2875 H         1 MOL         0.1517
-     12 H3         -1.5405   -1.7009    0.9932 H         1 MOL         0.0264
-     13 H4          0.7917   -2.0862    4.3586 H         1 MOL         0.0362
-     14 H5          3.1135   -2.0356    4.9509 H         1 MOL         0.0654
-     15 H6          2.1563   -0.7338    5.7484 H         1 MOL         0.0654
-     16 H7          3.9031   -0.5606    5.5286 H         1 MOL         0.0654
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    8 ar
-     5    4    5 ar
-     6    4    8 ar
-     7    5    6 1
-     8    6    7 1
-     9    6    9 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
diff --git a/mol2files_sybyl/mobley_6358463.mol2 b/mol2files_sybyl/mobley_6358463.mol2
deleted file mode 100644
index 511bac3d..00000000
--- a/mol2files_sybyl/mobley_6358463.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-m_bis_trifluoromethyl__benzene
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1059
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1059
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0930
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0930
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1083
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1083
-      7 C7          4.0541   -2.1853    2.7603 C.3       1 MOL         0.6906
-      8 C8          1.8108   -0.9320    4.1721 C.3       1 MOL         0.6906
-      9 F1          5.0145   -2.7244    1.9537 F         1 MOL        -0.2321
-     10 F2          4.7155   -1.3006    3.5623 F         1 MOL        -0.2321
-     11 F3          3.6526   -3.1976    3.5816 F         1 MOL        -0.2321
-     12 F4          0.7000   -0.3138    4.6698 F         1 MOL        -0.2321
-     13 F5          1.8244   -2.1665    4.7547 F         1 MOL        -0.2321
-     14 F6          2.8737   -0.2625    4.7041 F         1 MOL        -0.2321
-     15 H1          1.8974   -1.0617   -1.1945 H         1 MOL         0.1503
-     16 H2         -0.0001   -0.0006   -0.0005 H         1 MOL         0.1503
-     17 H3          3.7611   -2.0672    0.0812 H         1 MOL         0.1628
-     18 H4         -0.0350    0.0566    2.4715 H         1 MOL         0.1628
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7    9 1
-    10    7   10 1
-    11    7   11 1
-    12    8   12 1
-    13    8   13 1
-    14    8   14 1
-    15    1   15 1
-    16    2   16 1
-    17    3   17 1
-    18    4   18 1
diff --git a/mol2files_sybyl/mobley_6359135.mol2 b/mol2files_sybyl/mobley_6359135.mol2
deleted file mode 100644
index f92fd935..00000000
--- a/mol2files_sybyl/mobley_6359135.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-tetrachloromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.6170   -0.7008   -0.2649 C.3       1 MOL         0.3271
-      2 Cl1         0.0000    0.0000    0.0000 Cl        1 MOL        -0.0817
-      3 Cl2        -1.4944   -2.4778   -0.3016 Cl        1 MOL        -0.0817
-      4 Cl3        -2.2696   -0.1176   -1.8171 Cl        1 MOL        -0.0817
-      5 Cl4        -2.7024   -0.2062    1.0583 Cl        1 MOL        -0.0817
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_63712.mol2 b/mol2files_sybyl/mobley_63712.mol2
deleted file mode 100644
index 15947cf9..00000000
--- a/mol2files_sybyl/mobley_63712.mol2
+++ /dev/null
@@ -1,48 +0,0 @@
-@<TRIPOS>MOLECULE
-N_methylpiperidine
-   20    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.5014   -0.5710   -0.7892 C.3       1 MOL        -0.0734
-      2 C2          0.8638   -1.9618   -0.2795 C.3       1 MOL        -0.0889
-      3 C3         -0.3936   -0.6594   -2.0207 C.3       1 MOL        -0.0889
-      4 C4          1.4279   -2.8358   -1.4029 C.3       1 MOL         0.1637
-      5 C5          0.2139   -1.5780   -3.0842 C.3       1 MOL         0.1637
-      6 C6         -0.6069   -3.7536   -2.3697 C.3       1 MOL         0.1538
-      7 N1          0.5688   -2.9154   -2.5916 N.3       1 MOL        -0.7182
-      8 H1         -0.0001   -0.0002   -0.0001 H         1 MOL         0.0388
-      9 H2          1.4192   -0.0270   -1.0450 H         1 MOL         0.0388
-     10 H3          1.5984   -1.8791    0.5293 H         1 MOL         0.0433
-     11 H4         -0.0279   -2.4378    0.1472 H         1 MOL         0.0433
-     12 H5         -1.3816   -1.0356   -1.7274 H         1 MOL         0.0433
-     13 H6         -0.5456    0.3417   -2.4395 H         1 MOL         0.0433
-     14 H7          2.4024   -2.4332   -1.7093 H         1 MOL         0.0370
-     15 H8          1.6332   -3.8436   -1.0216 H         1 MOL         0.0370
-     16 H9         -0.4723   -1.6636   -3.9356 H         1 MOL         0.0370
-     17 H10         1.1210   -1.1064   -3.4839 H         1 MOL         0.0370
-     18 H11        -1.0967   -3.9885   -3.3190 H         1 MOL         0.0298
-     19 H12        -1.3226   -3.2370   -1.7241 H         1 MOL         0.0298
-     20 H13        -0.3174   -4.6893   -1.8833 H         1 MOL         0.0298
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    7 1
-     6    5    7 1
-     7    6    7 1
-     8    1    8 1
-     9    1    9 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    3   13 1
-    14    4   14 1
-    15    4   15 1
-    16    5   16 1
-    17    5   17 1
-    18    6   18 1
-    19    6   19 1
-    20    6   20 1
diff --git a/mol2files_sybyl/mobley_637522.mol2 b/mol2files_sybyl/mobley_637522.mol2
deleted file mode 100644
index 94e2b471..00000000
--- a/mol2files_sybyl/mobley_637522.mol2
+++ /dev/null
@@ -1,58 +0,0 @@
-@<TRIPOS>MOLECULE
-anthracene
-   24    26     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.1790    1.7785   -0.2719 C.ar      1 MOL        -0.1266
-      2 C2         -0.0144    1.0672   -0.2005 C.ar      1 MOL        -0.1266
-      3 C3         -2.5631    7.9206   -1.6201 C.ar      1 MOL        -0.1266
-      4 C4         -3.7565    7.2092   -1.5486 C.ar      1 MOL        -0.1266
-      5 C5          1.1594    3.1494   -0.5302 C.ar      1 MOL        -0.1177
-      6 C6         -1.2305    1.7248   -0.3872 C.ar      1 MOL        -0.1177
-      7 C7         -1.3470    7.2631   -1.4331 C.ar      1 MOL        -0.1177
-      8 C8         -3.7368    5.8385   -1.2900 C.ar      1 MOL        -0.1177
-      9 C9         -0.0931    5.2067   -0.9817 C.ar      1 MOL        -0.1066
-     10 C10        -2.4843    3.7813   -0.8385 C.ar      1 MOL        -0.1066
-     11 C11        -0.0565    3.8268   -0.7206 C.ar      1 MOL        -0.0336
-     12 C12        -1.2679    3.1047   -0.6481 C.ar      1 MOL        -0.0336
-     13 C13        -1.3095    5.8834   -1.1720 C.ar      1 MOL        -0.0336
-     14 C14        -2.5209    5.1612   -1.0994 C.ar      1 MOL        -0.0336
-     15 H1          2.1262    1.2670   -0.1270 H         1 MOL         0.1322
-     16 H2          0.0003   -0.0002    0.0003 H         1 MOL         0.1322
-     17 H3         -2.5776    8.9879   -1.8210 H         1 MOL         0.1322
-     18 H4         -4.7037    7.7203   -1.6944 H         1 MOL         0.1322
-     19 H5          2.1046    3.6858   -0.5820 H         1 MOL         0.1320
-     20 H6         -2.1514    1.1485   -0.3273 H         1 MOL         0.1320
-     21 H7         -0.4258    7.8393   -1.4928 H         1 MOL         0.1320
-     22 H8         -4.6821    5.3022   -1.2388 H         1 MOL         0.1320
-     23 H9          0.8423    5.7640   -1.0381 H         1 MOL         0.1341
-     24 H10        -3.4194    3.2239   -0.7825 H         1 MOL         0.1341
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    5 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5   11 ar
-     8    6   12 ar
-     9    7   13 ar
-    10    8   14 ar
-    11    9   11 ar
-    12    9   13 ar
-    13   10   12 ar
-    14   10   14 ar
-    15   11   12 ar
-    16   13   14 ar
-    17    1   15 1
-    18    2   16 1
-    19    3   17 1
-    20    4   18 1
-    21    5   19 1
-    22    6   20 1
-    23    7   21 1
-    24    8   22 1
-    25    9   23 1
-    26   10   24 1
diff --git a/mol2files_sybyl/mobley_6416775.mol2 b/mol2files_sybyl/mobley_6416775.mol2
deleted file mode 100644
index 4abb5a92..00000000
--- a/mol2files_sybyl/mobley_6416775.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-n_propylcyclopentane
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.3396    0.4881   -0.9209 C.3       1 MOL        -0.0797
-      2 C2         -1.6799   -0.1059   -1.3575 C.3       1 MOL        -0.0797
-      3 C3          0.6372    0.2135   -2.0602 C.3       1 MOL        -0.0771
-      4 C4         -1.4494   -0.6928   -2.7462 C.3       1 MOL        -0.0771
-      5 C5          0.0448   -0.9981   -2.7731 C.3       1 MOL        -0.0684
-      6 C6          0.5123   -2.6051   -6.2630 C.3       1 MOL        -0.0898
-      7 C7          0.5910   -1.1933   -4.1767 C.3       1 MOL        -0.0677
-      8 C8         -0.0551   -2.3926   -4.8687 C.3       1 MOL        -0.0776
-      9 H1         -0.4173    1.5605   -0.7144 H         1 MOL         0.0390
-     10 H2          0.0002    0.0002   -0.0003 H         1 MOL         0.0390
-     11 H3         -1.9821   -0.8935   -0.6572 H         1 MOL         0.0390
-     12 H4         -2.4754    0.6460   -1.3691 H         1 MOL         0.0390
-     13 H5          0.6757    1.0791   -2.7333 H         1 MOL         0.0416
-     14 H6          1.6517    0.0276   -1.6945 H         1 MOL         0.0416
-     15 H7         -2.0609   -1.5831   -2.9226 H         1 MOL         0.0416
-     16 H8         -1.7074    0.0501   -3.5110 H         1 MOL         0.0416
-     17 H9          0.2448   -1.9030   -2.1857 H         1 MOL         0.0479
-     18 H10         0.3373   -1.7289   -6.8955 H         1 MOL         0.0312
-     19 H11         1.5903   -2.7909   -6.2236 H         1 MOL         0.0312
-     20 H12         0.0361   -3.4682   -6.7388 H         1 MOL         0.0312
-     21 H13         1.6775   -1.3351   -4.1251 H         1 MOL         0.0384
-     22 H14         0.4115   -0.2845   -4.7640 H         1 MOL         0.0384
-     23 H15        -1.1385   -2.2416   -4.9403 H         1 MOL         0.0382
-     24 H16         0.1072   -3.2981   -4.2724 H         1 MOL         0.0382
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    5    7 1
-     7    6    8 1
-     8    7    8 1
-     9    1    9 1
-    10    1   10 1
-    11    2   11 1
-    12    2   12 1
-    13    3   13 1
-    14    3   14 1
-    15    4   15 1
-    16    4   16 1
-    17    5   17 1
-    18    6   18 1
-    19    6   19 1
-    20    6   20 1
-    21    7   21 1
-    22    7   22 1
-    23    8   23 1
-    24    8   24 1
diff --git a/mol2files_sybyl/mobley_6430250.mol2 b/mol2files_sybyl/mobley_6430250.mol2
deleted file mode 100644
index e51364d5..00000000
--- a/mol2files_sybyl/mobley_6430250.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-n_propylbenzene
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1336
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1283
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1283
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1280
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1280
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0665
-      7 C7          2.4573    0.3578    6.2517 C.3       1 MOL        -0.0909
-      8 C8          1.8328   -0.9437    4.1709 C.3       1 MOL        -0.0457
-      9 C9          2.5098    0.3142    4.7328 C.3       1 MOL        -0.0739
-     10 H1          1.8979   -1.0612   -1.1948 H         1 MOL         0.1299
-     11 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1297
-     12 H3          3.7655   -2.0682    0.0906 H         1 MOL         0.1297
-     13 H4         -0.0347    0.0567    2.4718 H         1 MOL         0.1306
-     14 H5          3.7404   -2.0171    2.5631 H         1 MOL         0.1306
-     15 H6          1.4223    0.3576    6.6086 H         1 MOL         0.0329
-     16 H7          2.9715   -0.5053    6.6867 H         1 MOL         0.0329
-     17 H8          2.9441    1.2655    6.6221 H         1 MOL         0.0329
-     18 H9          0.7948   -0.9978    4.5394 H         1 MOL         0.0459
-     19 H10         2.3298   -1.8406    4.5771 H         1 MOL         0.0459
-     20 H11         3.5569    0.3506    4.4085 H         1 MOL         0.0411
-     21 H12         2.0224    1.2108    4.3310 H         1 MOL         0.0411
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    9 1
-     9    8    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_6456034.mol2 b/mol2files_sybyl/mobley_6456034.mol2
deleted file mode 100644
index f2091e59..00000000
--- a/mol2files_sybyl/mobley_6456034.mol2
+++ /dev/null
@@ -1,59 +0,0 @@
-@<TRIPOS>MOLECULE
-isobutyl_isobutanoate
-   26    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.4247   -0.3057   -1.6680 C.2       1 MOL         0.6315
-      2 C2          1.3699   -1.9949    0.1583 C.3       1 MOL        -0.0886
-      3 C3         -0.5633   -0.4172   -0.1461 C.3       1 MOL        -0.0886
-      4 C4          1.9664   -1.5541   -5.6435 C.3       1 MOL        -0.0872
-      5 C5          4.1754   -0.3643   -5.6915 C.3       1 MOL        -0.0872
-      6 C6          2.7463   -0.2387   -3.6300 C.3       1 MOL         0.1418
-      7 C7          0.5295   -1.2187   -0.8487 C.3       1 MOL        -0.1062
-      8 C8          3.1733   -1.1109   -4.8138 C.3       1 MOL        -0.0788
-      9 O1          1.7001    0.8503   -1.3743 O.2       1 MOL        -0.5388
-     10 O2          1.8767   -0.9792   -2.7675 O.3       1 MOL        -0.4439
-     11 H1          0.7445   -2.6685    0.7532 H         1 MOL         0.0464
-     12 H2          1.8932   -1.3187    0.8435 H         1 MOL         0.0464
-     13 H3          2.1296   -2.6002   -0.3479 H         1 MOL         0.0464
-     14 H4         -1.2456   -1.0813    0.3948 H         1 MOL         0.0464
-     15 H5         -1.1520    0.1562   -0.8705 H         1 MOL         0.0464
-     16 H6         -0.1405    0.2934    0.5729 H         1 MOL         0.0464
-     17 H7          2.2836   -2.1788   -6.4855 H         1 MOL         0.0366
-     18 H8          1.4249   -0.6919   -6.0476 H         1 MOL         0.0366
-     19 H9          1.2665   -2.1423   -5.0411 H         1 MOL         0.0366
-     20 H10         4.5091   -0.9937   -6.5232 H         1 MOL         0.0366
-     21 H11         5.0607   -0.0782   -5.1137 H         1 MOL         0.0366
-     22 H12         3.7356    0.5467   -6.1117 H         1 MOL         0.0366
-     23 H13         3.6192    0.0707   -3.0457 H         1 MOL         0.0552
-     24 H14         2.2181    0.6585   -3.9703 H         1 MOL         0.0552
-     25 H15         0.0380   -1.9164   -1.5380 H         1 MOL         0.0777
-     26 H16         3.6538   -2.0174   -4.4240 H         1 MOL         0.0599
-@<TRIPOS>BOND
-     1    1    7 1
-     2    1    9 2
-     3    1   10 1
-     4    2    7 1
-     5    3    7 1
-     6    4    8 1
-     7    5    8 1
-     8    6    8 1
-     9    6   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    5   22 1
-    22    6   23 1
-    23    6   24 1
-    24    7   25 1
-    25    8   26 1
diff --git a/mol2files_sybyl/mobley_646007.mol2 b/mol2files_sybyl/mobley_646007.mol2
deleted file mode 100644
index 51d2a9b1..00000000
--- a/mol2files_sybyl/mobley_646007.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-pyrrolidine
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7679   -0.7659   -0.1492 C.3       1 MOL        -0.0799
-      2 C2          1.0232   -1.5664    1.1225 C.3       1 MOL        -0.0799
-      3 C3          0.3390   -1.7924   -1.1833 C.3       1 MOL         0.1378
-      4 C4          0.7365   -3.0101    0.7467 C.3       1 MOL         0.1378
-      5 N1          0.9271   -3.0385   -0.7006 N.3       1 MOL        -0.7897
-      6 H1          0.0001   -0.0001   -0.0000 H         1 MOL         0.0462
-      7 H2          1.6900   -0.2613   -0.4609 H         1 MOL         0.0462
-      8 H3          2.0671   -1.4443    1.4342 H         1 MOL         0.0462
-      9 H4          0.3854   -1.2321    1.9471 H         1 MOL         0.0462
-     10 H5         -0.7540   -1.8738   -1.2133 H         1 MOL         0.0344
-     11 H6          0.6936   -1.5384   -2.1863 H         1 MOL         0.0344
-     12 H7          1.4056   -3.7085    1.2573 H         1 MOL         0.0344
-     13 H8         -0.2972   -3.2744    0.9995 H         1 MOL         0.0344
-     14 H9          0.4578   -3.8434   -1.1118 H         1 MOL         0.3516
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    1    6 1
-     7    1    7 1
-     8    2    8 1
-     9    2    9 1
-    10    3   10 1
-    11    3   11 1
-    12    4   12 1
-    13    4   13 1
-    14    5   14 1
diff --git a/mol2files_sybyl/mobley_6474572.mol2 b/mol2files_sybyl/mobley_6474572.mol2
deleted file mode 100644
index a4abe04b..00000000
--- a/mol2files_sybyl/mobley_6474572.mol2
+++ /dev/null
@@ -1,19 +0,0 @@
-@<TRIPOS>MOLECULE
-chloroethylene
-    6     5     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.7656    0.5572    0.5288 C.2       1 MOL        -0.2175
-      2 C2         -1.9065   -0.0352    0.8791 C.2       1 MOL        -0.0645
-      3 Cl1        -2.2543   -1.6760    0.5368 Cl        1 MOL        -0.1238
-      4 H1         -0.5684    1.5990    0.7572 H         1 MOL         0.1288
-      5 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.1288
-      6 H3         -2.7071    0.4651    1.4068 H         1 MOL         0.1482
-@<TRIPOS>BOND
-     1    1    2 2
-     2    2    3 1
-     3    1    4 1
-     4    1    5 1
-     5    2    6 1
diff --git a/mol2files_sybyl/mobley_6522117.mol2 b/mol2files_sybyl/mobley_6522117.mol2
deleted file mode 100644
index 973333f8..00000000
--- a/mol2files_sybyl/mobley_6522117.mol2
+++ /dev/null
@@ -1,76 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08019_AM1BCC_v1_0
-   34    34     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.1056    0.1258    2.3364 C.ar      1 MOL        -0.0802
-      2 C2         -1.2752    0.1242    3.1002 C.ar      1 MOL        -0.1297
-      3 C3         -2.5458   -0.5617    1.1591 C.ar      1 MOL        -0.1292
-      4 C4         -0.1427   -0.2115    0.9733 C.ar      1 MOL        -0.0468
-      5 C5         -2.4882   -0.2184    2.5074 C.ar      1 MOL         0.0362
-      6 C6         -1.3759   -0.5600    0.3942 C.ar      1 MOL         0.0590
-      7 C7          1.7187    0.9207   -0.2060 C.2       1 MOL        -0.1647
-      8 C8          1.1131   -0.2035    0.2046 C.2       1 MOL         0.1736
-      9 C9          3.0868   -5.6896   -0.2170 C.3       1 MOL        -0.0947
-     10 C10         2.4919   -1.2844   -4.8574 C.3       1 MOL        -0.0947
-     11 C11         3.4567   -4.2257   -0.0963 C.3       1 MOL         0.1652
-     12 C12         3.2011   -1.6042   -3.5582 C.3       1 MOL         0.1652
-     13 O1          4.1317   -1.3210   -0.6500 O.2       1 MOL        -0.7660
-     14 O2          1.5809   -1.4748   -0.0525 O.3       1 MOL        -0.4646
-     15 O3          2.7347   -3.4953   -1.0731 O.3       1 MOL        -0.5512
-     16 O4          2.2830   -1.4441   -2.4909 O.3       1 MOL        -0.5512
-     17 P1          2.7962   -1.8847   -1.0264 P.3       1 MOL         1.5461
-     18 Cl1        -3.9270   -0.2214    3.4507 Cl        1 MOL        -0.0792
-     19 Cl2        -1.5073   -1.0012   -1.2747 Cl        1 MOL        -0.0775
-     20 Cl3         1.1444    2.5162    0.0651 Cl        1 MOL        -0.0688
-     21 H1          0.8369    0.3938    2.8110 H         1 MOL         0.1538
-     22 H2         -1.2313    0.3911    4.1533 H         1 MOL         0.1553
-     23 H3         -3.4964   -0.8287    0.7054 H         1 MOL         0.1644
-     24 H4          2.6434    0.9425   -0.7680 H         1 MOL         0.1886
-     25 H5          2.0110   -5.8287   -0.0662 H         1 MOL         0.0494
-     26 H6          3.3192   -6.0649   -1.2191 H         1 MOL         0.0494
-     27 H7          3.6273   -6.2907    0.5196 H         1 MOL         0.0494
-     28 H8          1.6318   -1.9470   -4.9999 H         1 MOL         0.0494
-     29 H9          2.1054   -0.2599   -4.8436 H         1 MOL         0.0494
-     30 H10         3.1682   -1.3954   -5.7093 H         1 MOL         0.0494
-     31 H11         4.5301   -4.0968   -0.2667 H         1 MOL         0.0486
-     32 H12         3.2102   -3.8612    0.9056 H         1 MOL         0.0486
-     33 H13         4.0461   -0.9243   -3.4124 H         1 MOL         0.0486
-     34 H14         3.5719   -2.6341   -3.5754 H         1 MOL         0.0486
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    4    8 1
-     8    5   18 1
-     9    6   19 1
-    10    7    8 2
-    11    7   20 1
-    12    8   14 1
-    13    9   11 1
-    14   10   12 1
-    15   11   15 1
-    16   12   16 1
-    17   13   17 2
-    18   14   17 1
-    19   15   17 1
-    20   16   17 1
-    21    1   21 1
-    22    2   22 1
-    23    3   23 1
-    24    7   24 1
-    25    9   25 1
-    26    9   26 1
-    27    9   27 1
-    28   10   28 1
-    29   10   29 1
-    30   10   30 1
-    31   11   31 1
-    32   11   32 1
-    33   12   33 1
-    34   12   34 1
diff --git a/mol2files_sybyl/mobley_6571751.mol2 b/mol2files_sybyl/mobley_6571751.mol2
deleted file mode 100644
index 1149ba91..00000000
--- a/mol2files_sybyl/mobley_6571751.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-1_methylcyclohexene
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.7770    0.4548   -1.0854 C.2       1 MOL        -0.1722
-      2 C2          2.2250    1.2886   -2.0402 C.2       1 MOL        -0.1211
-      3 C3          0.3712   -0.0661   -1.0290 C.3       1 MOL        -0.0406
-      4 C4          1.3435    1.7495   -3.1744 C.3       1 MOL        -0.0378
-      5 C5         -0.5881    0.6852   -1.9522 C.3       1 MOL        -0.0734
-      6 C6          0.0496    0.9426   -3.3122 C.3       1 MOL        -0.0729
-      7 C7          3.6292    1.8162   -2.0379 C.3       1 MOL        -0.0535
-      8 H1          2.4517    0.1322   -0.2967 H         1 MOL         0.1195
-      9 H2          0.3863   -1.1295   -1.2965 H         1 MOL         0.0449
-     10 H3         -0.0003    0.0000    0.0000 H         1 MOL         0.0449
-     11 H4          1.0978    2.8067   -3.0137 H         1 MOL         0.0451
-     12 H5          1.8937    1.6867   -4.1209 H         1 MOL         0.0451
-     13 H6         -1.5125    0.1089   -2.0715 H         1 MOL         0.0390
-     14 H7         -0.8672    1.6424   -1.4933 H         1 MOL         0.0390
-     15 H8         -0.6512    1.4776   -3.9626 H         1 MOL         0.0389
-     16 H9          0.2664   -0.0169   -3.7990 H         1 MOL         0.0389
-     17 H10         4.1713    1.4009   -1.1914 H         1 MOL         0.0387
-     18 H11         3.6095    2.9012   -1.9617 H         1 MOL         0.0387
-     19 H12         4.1250    1.5323   -2.9636 H         1 MOL         0.0387
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    2    7 1
-     5    3    5 1
-     6    4    6 1
-     7    5    6 1
-     8    1    8 1
-     9    3    9 1
-    10    3   10 1
-    11    4   11 1
-    12    4   12 1
-    13    5   13 1
-    14    5   14 1
-    15    6   15 1
-    16    6   16 1
-    17    7   17 1
-    18    7   18 1
-    19    7   19 1
diff --git a/mol2files_sybyl/mobley_6620221.mol2 b/mol2files_sybyl/mobley_6620221.mol2
deleted file mode 100644
index 5c6761a5..00000000
--- a/mol2files_sybyl/mobley_6620221.mol2
+++ /dev/null
@@ -1,71 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08016_AM1BCC_v1_0
-   31    32     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0672   -1.9879    0.9326 C.ar      1 MOL        -0.1587
-      2 C2          0.7721   -3.1973    0.9450 C.ar      1 MOL        -0.0791
-      3 C3          0.4138   -0.9661    0.0342 C.ar      1 MOL        -0.0888
-      4 C4          1.8199   -3.3601    0.0525 C.ar      1 MOL        -0.1436
-      5 C5          2.1617   -2.3551   -0.8356 C.ar      1 MOL         0.1263
-      6 C6          1.4799   -1.1530   -0.8454 C.ar      1 MOL         0.0897
-      7 C7          2.9160    0.5734   -1.3821 C.2       1 MOL         0.7300
-      8 C8          2.6874   -4.5387   -0.1750 C.3       1 MOL        -0.0538
-      9 C9          3.7399   -3.9162   -1.1214 C.3       1 MOL         0.1453
-     10 C10         5.0373   -3.5693   -0.3791 C.3       1 MOL        -0.0978
-     11 C11         4.0457   -4.8478   -2.2950 C.3       1 MOL        -0.0978
-     12 C12         4.2863    2.4173   -2.2538 C.3       1 MOL         0.0783
-     13 N1          3.2360    1.4464   -2.3862 N.am      1 MOL        -0.5291
-     14 O1          3.5168    0.4941   -0.3186 O.2       1 MOL        -0.5590
-     15 O2          3.1984   -2.6815   -1.6700 O.3       1 MOL        -0.3113
-     16 O3          1.8004   -0.1551   -1.7585 O.3       1 MOL        -0.3595
-     17 H1         -0.7594   -1.8379    1.6233 H         1 MOL         0.1371
-     18 H2          0.4965   -3.9881    1.6357 H         1 MOL         0.1372
-     19 H3         -0.1414   -0.0332    0.0302 H         1 MOL         0.1489
-     20 H4          3.1266   -4.9269    0.7488 H         1 MOL         0.0653
-     21 H5          2.1089   -5.3305   -0.6633 H         1 MOL         0.0653
-     22 H6          5.7463   -3.0706   -1.0497 H         1 MOL         0.0487
-     23 H7          4.8485   -2.8710    0.4441 H         1 MOL         0.0487
-     24 H8          5.5162   -4.4645    0.0307 H         1 MOL         0.0487
-     25 H9          4.7634   -4.3863   -2.9827 H         1 MOL         0.0487
-     26 H10         4.4551   -5.8039   -1.9532 H         1 MOL         0.0487
-     27 H11         3.1413   -5.0451   -2.8815 H         1 MOL         0.0487
-     28 H12         3.8817    3.3007   -1.7529 H         1 MOL         0.0478
-     29 H13         4.6367    2.6888   -3.2523 H         1 MOL         0.0478
-     30 H14         5.1140    2.0125   -1.6652 H         1 MOL         0.0478
-     31 H15         2.6029    1.4759   -3.1725 H         1 MOL         0.3195
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    8 1
-     7    5    6 ar
-     8    5   15 1
-     9    6   16 1
-    10    7   13 am
-    11    7   14 2
-    12    7   16 1
-    13    8    9 1
-    14    9   10 1
-    15    9   11 1
-    16    9   15 1
-    17   12   13 1
-    18    1   17 1
-    19    2   18 1
-    20    3   19 1
-    21    8   20 1
-    22    8   21 1
-    23   10   22 1
-    24   10   23 1
-    25   10   24 1
-    26   11   25 1
-    27   11   26 1
-    28   11   27 1
-    29   12   28 1
-    30   12   29 1
-    31   12   30 1
-    32   13   31 1
diff --git a/mol2files_sybyl/mobley_664966.mol2 b/mol2files_sybyl/mobley_664966.mol2
deleted file mode 100644
index e5e6c4e3..00000000
--- a/mol2files_sybyl/mobley_664966.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-diiodomethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4431    0.9217   -0.3896 C.3       1 MOL         0.1567
-      2 I1         -1.2437    0.6048   -2.3271 I         1 MOL        -0.1801
-      3 I2         -2.0484    1.5570    0.8416 I         1 MOL        -0.1801
-      4 H1          0.3450    1.6806   -0.4174 H         1 MOL         0.1017
-      5 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.1017
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_6688723.mol2 b/mol2files_sybyl/mobley_6688723.mol2
deleted file mode 100644
index 3e925c1b..00000000
--- a/mol2files_sybyl/mobley_6688723.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_010
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.5140   -0.7420    0.4900 C.ar      1 MOL        -0.1410
-      2 C2          2.5030   -1.7250    2.9060 C.ar      1 MOL         0.1111
-      3 C3          1.3220   -0.9830    2.8860 C.ar      1 MOL         0.0526
-      4 C4          3.1890   -1.9750    1.7180 C.ar      1 MOL         0.0526
-      5 C5          0.8270   -0.4920    1.6780 C.ar      1 MOL         0.0349
-      6 C6          2.6950   -1.4840    0.5100 C.ar      1 MOL         0.0349
-      7 C7          1.0160    0.4350    4.7710 C.3       1 MOL         0.1112
-      8 C8          5.5580   -1.9790    1.9300 C.3       1 MOL         0.1112
-      9 O1          2.9870   -2.2050    4.0870 O.3       1 MOL        -0.4861
-     10 O2          0.6610   -0.7460    4.0560 O.3       1 MOL        -0.3259
-     11 O3          4.3430   -2.7030    1.7530 O.3       1 MOL        -0.3259
-     12 Cl1        -0.6330    0.4260    1.6220 Cl        1 MOL        -0.0614
-     13 Cl2         3.5210   -1.7820   -0.9750 Cl        1 MOL        -0.0614
-     14 H1          1.1260   -0.3620   -0.4530 H         1 MOL         0.1660
-     15 H2          0.4170    0.5040    5.6820 H         1 MOL         0.0480
-     16 H3          0.8420    1.3100    4.1400 H         1 MOL         0.0480
-     17 H4          2.0750    0.3840    5.0370 H         1 MOL         0.0480
-     18 H5          6.4000   -2.6750    1.9400 H         1 MOL         0.0480
-     19 H6          5.5190   -1.4250    2.8720 H         1 MOL         0.0480
-     20 H7          5.6780   -1.2770    1.1020 H         1 MOL         0.0480
-     21 H8          3.8090   -2.6960    3.9360 H         1 MOL         0.4400
-@<TRIPOS>BOND
-     1    1    5 ar
-     2    1    6 ar
-     3    2    3 ar
-     4    2    4 ar
-     5    2    9 1
-     6    3    5 ar
-     7    3   10 1
-     8    4    6 ar
-     9    4   11 1
-    10    5   12 1
-    11    6   13 1
-    12    7   10 1
-    13    8   11 1
-    14    1   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_6714389.mol2 b/mol2files_sybyl/mobley_6714389.mol2
deleted file mode 100644
index 9dd1a38b..00000000
--- a/mol2files_sybyl/mobley_6714389.mol2
+++ /dev/null
@@ -1,21 +0,0 @@
-@<TRIPOS>MOLECULE
-methylamine
-    7     6     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.7670   -0.6855    0.3708 C.3       1 MOL         0.1498
-      2 N1         -1.8451   -0.8015   -0.5949 N.3       1 MOL        -0.9186
-      3 H1         -1.1443   -0.3070    1.3251 H         1 MOL         0.0248
-      4 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0248
-      5 H3         -0.3040   -1.6619    0.5391 H         1 MOL         0.0248
-      6 H4         -2.2872    0.1083   -0.7200 H         1 MOL         0.3471
-      7 H5         -2.5666   -1.4187   -0.2245 H         1 MOL         0.3471
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
-     5    2    6 1
-     6    2    7 1
diff --git a/mol2files_sybyl/mobley_6727159.mol2 b/mol2files_sybyl/mobley_6727159.mol2
deleted file mode 100644
index 30a218f5..00000000
--- a/mol2files_sybyl/mobley_6727159.mol2
+++ /dev/null
@@ -1,31 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08006_AM1BCC_v1_0
-   12    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.9113    0.4611    0.4455 C.3       1 MOL         0.1308
-      2 C2         -2.1636   -0.1864   -0.1368 C.3       1 MOL         0.1317
-      3 N1         -4.5177    0.0001   -0.1376 N.pl3     1 MOL         0.3806
-      4 O1         -5.5026    0.5995    0.2901 O.3       1 MOL        -0.1777
-      5 O2         -4.4509   -0.9568   -0.9114 O.2       1 MOL        -0.1777
-      6 O3         -0.7323    1.7554   -0.1227 O.3       1 MOL        -0.5975
-      7 O4         -3.3028    0.4997    0.3824 O.3       1 MOL        -0.3560
-      8 H1         -0.0275   -0.1383    0.2086 H         1 MOL         0.0445
-      9 H2         -0.9992    0.5750    1.5307 H         1 MOL         0.0445
-     10 H3         -2.1943   -1.2385    0.1696 H         1 MOL         0.0804
-     11 H4         -2.1405   -0.1017   -1.2300 H         1 MOL         0.0804
-     12 H5          0.0366    2.1607    0.3154 H         1 MOL         0.4160
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    6 1
-     3    2    7 1
-     4    3    4 1
-     5    3    5 2
-     6    3    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    6   12 1
diff --git a/mol2files_sybyl/mobley_6733657.mol2 b/mol2files_sybyl/mobley_6733657.mol2
deleted file mode 100644
index 31c1a722..00000000
--- a/mol2files_sybyl/mobley_6733657.mol2
+++ /dev/null
@@ -1,58 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08018_AM1BCC_v1_0
-   24    26     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.2617   -3.6674   -1.2374 C.2       1 MOL        -0.0474
-      2 C2          2.8387   -3.3819   -2.4742 C.2       1 MOL        -0.0474
-      3 C3         -0.4685   -0.9859   -0.0673 C.3       1 MOL        -0.0965
-      4 C4          1.2530   -2.7698   -0.2050 C.3       1 MOL        -0.0657
-      5 C5          0.7495   -2.4301   -1.6780 C.3       1 MOL        -0.0657
-      6 C6          0.2694   -2.0453    0.7327 C.3       1 MOL         0.0597
-      7 C7         -0.4879   -1.5342   -1.4834 C.3       1 MOL         0.0597
-      8 C8          2.8066   -2.5279   -0.3245 C.3       1 MOL         0.0921
-      9 C9          2.0949   -2.0475   -2.4059 C.3       1 MOL         0.0921
-     10 C10         2.9804   -1.3496   -1.3299 C.3       1 MOL         0.1407
-     11 Cl1         3.9982   -5.0972   -0.7018 Cl        1 MOL        -0.0032
-     12 Cl2         2.9217   -4.3703   -3.8490 Cl        1 MOL        -0.0032
-     13 Cl3         0.8980   -1.3938    2.2419 Cl        1 MOL        -0.1498
-     14 Cl4        -0.7784   -0.2620   -2.6643 Cl        1 MOL        -0.1498
-     15 Cl5         3.7388   -2.4161    1.1571 Cl        1 MOL        -0.0588
-     16 Cl6         1.9904   -1.2351   -3.9568 Cl        1 MOL        -0.0588
-     17 Cl7         4.7026   -1.0644   -1.8527 Cl        1 MOL        -0.0855
-     18 Cl8         2.4174    0.2384   -0.7701 Cl        1 MOL        -0.0855
-     19 H1         -1.4904   -0.8569    0.3116 H         1 MOL         0.0793
-     20 H2         -0.0077    0.0004    0.0027 H         1 MOL         0.0793
-     21 H3          1.0957   -3.8438   -0.0171 H         1 MOL         0.0819
-     22 H4          0.3693   -3.3538   -2.1425 H         1 MOL         0.0819
-     23 H5         -0.4792   -2.7883    1.0385 H         1 MOL         0.0754
-     24 H6         -1.3658   -2.1899   -1.5563 H         1 MOL         0.0754
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    8 1
-     3    1   11 1
-     4    2    9 1
-     5    2   12 1
-     6    3    6 1
-     7    3    7 1
-     8    4    5 1
-     9    4    6 1
-    10    4    8 1
-    11    5    7 1
-    12    5    9 1
-    13    6   13 1
-    14    7   14 1
-    15    8   10 1
-    16    8   15 1
-    17    9   10 1
-    18    9   16 1
-    19   10   17 1
-    20   10   18 1
-    21    3   19 1
-    22    3   20 1
-    23    4   21 1
-    24    5   22 1
-    25    6   23 1
-    26    7   24 1
diff --git a/mol2files_sybyl/mobley_6739648.mol2 b/mol2files_sybyl/mobley_6739648.mol2
deleted file mode 100644
index b9406e3e..00000000
--- a/mol2files_sybyl/mobley_6739648.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-14_dioxane
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4849   -0.3534    0.9147 C.3       1 MOL         0.0941
-      2 C2         -0.1538   -1.8156    1.1640 C.3       1 MOL         0.0941
-      3 C3         -0.6065    0.0146    3.2349 C.3       1 MOL         0.0941
-      4 C4         -0.2754   -1.4477    3.4842 C.3       1 MOL         0.0941
-      5 O1         -0.0130    0.4406    2.0060 O.3       1 MOL        -0.4164
-      6 O2         -0.7474   -2.2416    2.3929 O.3       1 MOL        -0.4164
-      7 H1          0.0003   -0.0002   -0.0000 H         1 MOL         0.0571
-      8 H2         -1.5657   -0.2031    0.8118 H         1 MOL         0.0571
-      9 H3         -0.5487   -2.4416    0.3584 H         1 MOL         0.0571
-     10 H4          0.9293   -1.9729    1.2233 H         1 MOL         0.0571
-     11 H5         -1.6898    0.1714    3.1752 H         1 MOL         0.0571
-     12 H6         -0.2123    0.6408    4.0406 H         1 MOL         0.0571
-     13 H7          0.8057   -1.5977    3.5864 H         1 MOL         0.0571
-     14 H8         -0.7597   -1.8010    4.3992 H         1 MOL         0.0571
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    5 1
-     3    2    6 1
-     4    3    4 1
-     5    3    5 1
-     6    4    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    4   14 1
diff --git a/mol2files_sybyl/mobley_6743808.mol2 b/mol2files_sybyl/mobley_6743808.mol2
deleted file mode 100644
index 5ae51c5b..00000000
--- a/mol2files_sybyl/mobley_6743808.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-34_dimethylphenol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0886
-      2 C2          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.2145
-      3 C3          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1547
-      4 C4          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1040
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL        -0.0341
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.1224
-      7 C7          1.8742   -1.1215   -1.5660 C.3       1 MOL        -0.0532
-      8 C8          4.1205   -2.1878   -0.0143 C.3       1 MOL        -0.0617
-      9 O1          1.9069   -0.6791    4.0605 O.3       1 MOL        -0.5007
-     10 H1         -0.0053    0.0032    0.0086 H         1 MOL         0.1317
-     11 H2          0.0014    0.2007    2.4674 H         1 MOL         0.1322
-     12 H3          3.8030   -1.8028    2.6310 H         1 MOL         0.1492
-     13 H4          2.0526   -2.1580   -1.8749 H         1 MOL         0.0408
-     14 H5          0.9075   -0.7976   -1.9710 H         1 MOL         0.0408
-     15 H6          2.6414   -0.4837   -2.0226 H         1 MOL         0.0408
-     16 H7          4.8844   -2.4646    0.7216 H         1 MOL         0.0451
-     17 H8          3.7995   -3.0939   -0.5427 H         1 MOL         0.0451
-     18 H9          4.5781   -1.5276   -0.7616 H         1 MOL         0.0451
-     19 H10         1.2266   -0.0333    4.3252 H         1 MOL         0.4183
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    6 ar
-     4    3    5 ar
-     5    3    6 ar
-     6    4    5 ar
-     7    4    7 1
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_676247.mol2 b/mol2files_sybyl/mobley_676247.mol2
deleted file mode 100644
index 8f939530..00000000
--- a/mol2files_sybyl/mobley_676247.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-tetrafluoromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.9413   -0.8517   -0.4400 C.3       1 MOL         0.8849
-      2 F1          0.0000    0.0000    0.0000 F         1 MOL        -0.2212
-      3 F2         -0.4521   -2.1029   -0.4320 F         1 MOL        -0.2212
-      4 F3         -1.2972   -0.5180   -1.6919 F         1 MOL        -0.2212
-      5 F4         -2.0159   -0.7858    0.3638 F         1 MOL        -0.2212
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_6794076.mol2 b/mol2files_sybyl/mobley_6794076.mol2
deleted file mode 100644
index 365714b0..00000000
--- a/mol2files_sybyl/mobley_6794076.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-4_acetylpyridine
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1834   -0.3460    1.0107 C.ar      1 MOL        -0.2019
-      2 C2          1.5263   -0.4068    3.0052 C.ar      1 MOL        -0.2019
-      3 C3         -0.7036   -1.1995    1.6468 C.ar      1 MOL         0.3831
-      4 C4          0.5791   -1.2576    3.5520 C.ar      1 MOL         0.3831
-      5 C5          1.3172    0.0532    1.7098 C.ar      1 MOL        -0.1375
-      6 C6          2.2804    0.9477    1.0886 C.2       1 MOL         0.5691
-      7 C7          2.0548    1.4540   -0.3322 C.3       1 MOL        -0.1942
-      8 N1         -0.5344   -1.6671    2.9040 N.ar      1 MOL        -0.6451
-      9 O1          3.3055    1.3220    1.6928 O.2       1 MOL        -0.5212
-     10 H1         -0.0088   -0.0059   -0.0015 H         1 MOL         0.1562
-     11 H2          2.4007   -0.1147    3.5771 H         1 MOL         0.1562
-     12 H3         -1.6027   -1.5409    1.1446 H         1 MOL         0.0274
-     13 H4          0.6958   -1.6451    4.5588 H         1 MOL         0.0274
-     14 H5          1.1333    2.0404   -0.3730 H         1 MOL         0.0665
-     15 H6          2.0125    0.6084   -1.0236 H         1 MOL         0.0665
-     16 H7          2.8818    2.1009   -0.6413 H         1 MOL         0.0665
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    8 ar
-     6    4    8 ar
-     7    5    6 1
-     8    6    7 1
-     9    6    9 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
diff --git a/mol2files_sybyl/mobley_6804509.mol2 b/mol2files_sybyl/mobley_6804509.mol2
deleted file mode 100644
index 8efa349d..00000000
--- a/mol2files_sybyl/mobley_6804509.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-1245_tetrachlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.1079
-      2 C2          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1079
-      3 C3          1.8991   -1.0135   -0.0768 C.ar      1 MOL         0.0224
-      4 C4          0.8349   -0.2829    1.9655 C.ar      1 MOL         0.0224
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL         0.0224
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.0224
-      7 Cl1         1.8396   -1.1201   -1.8013 Cl        1 MOL        -0.0534
-      8 Cl2        -0.5146    0.4950    2.7157 Cl        1 MOL        -0.0534
-      9 Cl3         4.3194   -2.2960   -0.0880 Cl        1 MOL        -0.0534
-     10 Cl4         1.9641   -0.6815    4.4285 Cl        1 MOL        -0.0534
-     11 H1         -0.0013    0.0007   -0.0016 H         1 MOL         0.1698
-     12 H2          3.8053   -1.8038    2.6283 H         1 MOL         0.1698
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    2    6 ar
-     5    3    5 ar
-     6    3    7 1
-     7    4    6 ar
-     8    4    8 1
-     9    5    9 1
-    10    6   10 1
-    11    1   11 1
-    12    2   12 1
diff --git a/mol2files_sybyl/mobley_6843802.mol2 b/mol2files_sybyl/mobley_6843802.mol2
deleted file mode 100644
index 0b0077f0..00000000
--- a/mol2files_sybyl/mobley_6843802.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-phenyl_trifluoroethyl_ether
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1507
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1012
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1012
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1615
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1615
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1151
-      7 C7          0.5632   -0.9606    4.6914 C.3       1 MOL         0.3355
-      8 C8          0.7112   -1.6108    6.0473 C.3       1 MOL         0.3799
-      9 O1          1.8342   -0.9476    4.0403 O.3       1 MOL        -0.3491
-     10 F1          0.1561    0.3237    4.8785 F         1 MOL        -0.2215
-     11 F2         -0.4787   -1.5897    6.6950 F         1 MOL        -0.2316
-     12 F3          1.5838   -0.8971    6.8021 F         1 MOL        -0.2316
-     13 H1          1.8990   -1.0598   -1.1948 H         1 MOL         0.1361
-     14 H2         -0.0004   -0.0007   -0.0000 H         1 MOL         0.1368
-     15 H3          3.7656   -2.0682    0.0905 H         1 MOL         0.1368
-     16 H4         -0.0336    0.0549    2.4746 H         1 MOL         0.1474
-     17 H5          3.7386   -2.0165    2.5657 H         1 MOL         0.1474
-     18 H6         -0.1895   -1.4984    4.1036 H         1 MOL         0.0928
-     19 H7          1.0706   -2.6417    5.9841 H         1 MOL         0.0821
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    9 1
-     8    7    8 1
-     9    7    9 1
-    10    7   10 1
-    11    8   11 1
-    12    8   12 1
-    13    1   13 1
-    14    2   14 1
-    15    3   15 1
-    16    4   16 1
-    17    5   17 1
-    18    7   18 1
-    19    8   19 1
diff --git a/mol2files_sybyl/mobley_6854178.mol2 b/mol2files_sybyl/mobley_6854178.mol2
deleted file mode 100644
index a0ce94d0..00000000
--- a/mol2files_sybyl/mobley_6854178.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-isopropyl_formate
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9635    3.0983    2.2210 C.2       1 MOL         0.6281
-      2 C2          1.0765    0.0499    0.1958 C.3       1 MOL        -0.1164
-      3 C3          2.8427    1.0382    1.6976 C.3       1 MOL        -0.1164
-      4 C4          1.3532    0.9191    1.4130 C.3       1 MOL         0.1475
-      5 O1          1.0206    2.8427    3.4136 O.2       1 MOL        -0.5168
-      6 O2          0.8123    2.2184    1.1940 O.3       1 MOL        -0.4398
-      7 H1          1.0305    4.1162    1.8069 H         1 MOL         0.0541
-      8 H2          1.4532   -0.9673    0.3403 H         1 MOL         0.0493
-      9 H3          0.0000    0.0000    0.0000 H         1 MOL         0.0493
-     10 H4          1.5401    0.4709   -0.7032 H         1 MOL         0.0493
-     11 H5          3.2882    0.0592    1.8989 H         1 MOL         0.0493
-     12 H6          3.0145    1.6858    2.5641 H         1 MOL         0.0493
-     13 H7          3.3699    1.4961    0.8534 H         1 MOL         0.0493
-     14 H8          0.8468    0.4961    2.2868 H         1 MOL         0.0640
-@<TRIPOS>BOND
-     1    1    5 2
-     2    1    6 1
-     3    2    4 1
-     4    3    4 1
-     5    4    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
diff --git a/mol2files_sybyl/mobley_6861308.mol2 b/mol2files_sybyl/mobley_6861308.mol2
deleted file mode 100644
index 058b41e8..00000000
--- a/mol2files_sybyl/mobley_6861308.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08032_AM1BCC_v1_0
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          7.9879   -0.8589   -2.3971 C.ar      1 MOL        -0.1531
-      2 C2          7.6607    0.4901   -2.2893 C.ar      1 MOL        -0.1085
-      3 C3          7.0970   -1.8252   -1.9358 C.ar      1 MOL        -0.1085
-      4 C4          6.4407    0.8699   -1.7234 C.ar      1 MOL        -0.1597
-      5 C5          5.8762   -1.4449   -1.3690 C.ar      1 MOL        -0.1597
-      6 C6          5.5341   -0.0953   -1.2662 C.ar      1 MOL         0.0643
-      7 C7          3.2102   -0.3757   -0.3914 C.2       1 MOL         0.7553
-      8 C8          0.9897   -0.3535    0.5897 C.3       1 MOL         0.0721
-      9 C9          2.5785    1.3857    1.2896 C.3       1 MOL         0.0721
-     10 N1          4.3319    0.3650   -0.6915 N.am      1 MOL        -0.4585
-     11 N2          2.2477    0.3309    0.3400 N.am      1 MOL        -0.4611
-     12 O1          3.0237   -1.5375   -0.7434 O.2       1 MOL        -0.6196
-     13 H1          8.9352   -1.1584   -2.8375 H         1 MOL         0.1322
-     14 H2          8.3542    1.2472   -2.6455 H         1 MOL         0.1323
-     15 H3          7.3479   -2.8800   -2.0133 H         1 MOL         0.1323
-     16 H4          6.2099    1.9289   -1.6496 H         1 MOL         0.1482
-     17 H5          5.2135   -2.2264   -1.0094 H         1 MOL         0.1482
-     18 H6          1.0983   -0.9839    1.4774 H         1 MOL         0.0437
-     19 H7          0.7093   -0.9806   -0.2618 H         1 MOL         0.0437
-     20 H8          0.2002    0.3858    0.7531 H         1 MOL         0.0437
-     21 H9          1.7788    2.1319    1.2821 H         1 MOL         0.0437
-     22 H10         3.5256    1.8813    1.0716 H         1 MOL         0.0437
-     23 H11         2.6535    0.9410    2.2872 H         1 MOL         0.0437
-     24 H12         4.1813    1.3605   -0.7221 H         1 MOL         0.3091
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6   10 1
-     8    7   10 am
-     9    7   11 am
-    10    7   12 2
-    11    8   11 1
-    12    9   11 1
-    13    1   13 1
-    14    2   14 1
-    15    3   15 1
-    16    4   16 1
-    17    5   17 1
-    18    8   18 1
-    19    8   19 1
-    20    8   20 1
-    21    9   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
diff --git a/mol2files_sybyl/mobley_6896128.mol2 b/mol2files_sybyl/mobley_6896128.mol2
deleted file mode 100644
index ccfd4ebd..00000000
--- a/mol2files_sybyl/mobley_6896128.mol2
+++ /dev/null
@@ -1,59 +0,0 @@
-@<TRIPOS>MOLECULE
-3_methylheptane
-   26    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.6894    1.0466    8.6992 C.3       1 MOL        -0.0896
-      2 C2          3.6444   -2.3863    2.5257 C.3       1 MOL        -0.0893
-      3 C3          2.7217    0.2285    3.8077 C.3       1 MOL        -0.0870
-      4 C4          1.6984    0.0673    8.1206 C.3       1 MOL        -0.0785
-      5 C5          3.6299   -2.1367    4.0275 C.3       1 MOL        -0.0746
-      6 C6          1.5498   -0.0602    6.6032 C.3       1 MOL        -0.0767
-      7 C7          2.5949   -1.0190    6.0236 C.3       1 MOL        -0.0727
-      8 C8          2.5482   -1.1349    4.4840 C.3       1 MOL        -0.0633
-      9 H1          0.8234    2.0458    8.2725 H         1 MOL         0.0311
-     10 H2         -0.3355    0.7203    8.4955 H         1 MOL         0.0311
-     11 H3          0.8128    1.1209    9.7843 H         1 MOL         0.0311
-     12 H4          2.7479   -2.9188    2.1964 H         1 MOL         0.0315
-     13 H5          4.5083   -3.0031    2.2575 H         1 MOL         0.0315
-     14 H6          3.7151   -1.4456    1.9710 H         1 MOL         0.0315
-     15 H7          1.9398    0.9292    4.1146 H         1 MOL         0.0323
-     16 H8          3.6920    0.6717    4.0554 H         1 MOL         0.0323
-     17 H9          2.6531    0.1470    2.7191 H         1 MOL         0.0323
-     18 H10         2.7107    0.4067    8.3691 H         1 MOL         0.0375
-     19 H11         1.5594   -0.9129    8.5914 H         1 MOL         0.0375
-     20 H12         4.6173   -1.7526    4.3129 H         1 MOL         0.0372
-     21 H13         3.5014   -3.0930    4.5494 H         1 MOL         0.0372
-     22 H14         0.5402   -0.4186    6.3753 H         1 MOL         0.0388
-     23 H15         1.6593    0.9277    6.1399 H         1 MOL         0.0388
-     24 H16         2.4676   -2.0120    6.4736 H         1 MOL         0.0376
-     25 H17         3.5910   -0.6658    6.3206 H         1 MOL         0.0376
-     26 H18         1.5666   -1.5356    4.1988 H         1 MOL         0.0443
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    5 1
-     3    3    8 1
-     4    4    6 1
-     5    5    8 1
-     6    6    7 1
-     7    7    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    3   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
-    22    6   23 1
-    23    7   24 1
-    24    7   25 1
-    25    8   26 1
diff --git a/mol2files_sybyl/mobley_6917738.mol2 b/mol2files_sybyl/mobley_6917738.mol2
deleted file mode 100644
index d54f704c..00000000
--- a/mol2files_sybyl/mobley_6917738.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methoxyethanamine
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2962    3.8862    0.7607 C.3       1 MOL         0.1184
-      2 C2          0.7871    0.4949   -0.5798 C.3       1 MOL         0.1378
-      3 C3          0.5392    1.9945   -0.6124 C.3       1 MOL         0.1212
-      4 N1          0.8132   -0.0510   -1.9286 N.3       1 MOL        -0.9133
-      5 O1          0.5047    2.4810    0.7229 O.3       1 MOL        -0.4227
-      6 H1         -0.3116    4.1418    1.6321 H         1 MOL         0.0320
-      7 H2         -0.2081    4.2054   -0.1549 H         1 MOL         0.0320
-      8 H3          1.2642    4.3873    0.8348 H         1 MOL         0.0320
-      9 H4          1.7339    0.2830   -0.0699 H         1 MOL         0.0362
-     10 H5          0.0031    0.0006    0.0046 H         1 MOL         0.0362
-     11 H6         -0.4189    2.2254   -1.0899 H         1 MOL         0.0447
-     12 H7          1.3385    2.5157   -1.1498 H         1 MOL         0.0447
-     13 H8          0.4292    0.6349   -2.5756 H         1 MOL         0.3503
-     14 H9          0.1995   -0.8621   -1.9740 H         1 MOL         0.3503
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    3 1
-     3    2    4 1
-     4    3    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    4   13 1
-    13    4   14 1
diff --git a/mol2files_sybyl/mobley_6935906.mol2 b/mol2files_sybyl/mobley_6935906.mol2
deleted file mode 100644
index b11d3004..00000000
--- a/mol2files_sybyl/mobley_6935906.mol2
+++ /dev/null
@@ -1,75 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_002
-   34    33     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.4380   -3.4940   -1.9890 C.2       1 MOL        -0.2120
-      2 C2         -0.2940   -2.8050   -1.9010 C.2       1 MOL        -0.1722
-      3 C3          1.3300   -1.1850    1.8660 C.2       1 MOL        -0.1762
-      4 C4          0.7350   -1.7880    2.9120 C.2       1 MOL        -0.1244
-      5 C5          1.0880   -1.2560   -3.7880 C.2       1 MOL         0.6371
-      6 C6          0.8440   -1.3390    4.3420 C.3       1 MOL        -0.0574
-      7 C7         -0.1070   -3.0190    2.7070 C.3       1 MOL        -0.0574
-      8 C8          2.3970   -0.8320   -4.3820 C.3       1 MOL        -0.1531
-      9 C9         -1.2400   -0.4710   -2.4130 C.3       1 MOL        -0.1191
-     10 C10         1.2590   -1.5830    0.4170 C.3       1 MOL        -0.0452
-     11 C11         0.0760   -0.9050   -0.2820 C.3       1 MOL        -0.0644
-     12 C12        -0.1290   -1.3050   -1.7630 C.3       1 MOL         0.2030
-     13 O1          0.1880   -1.7890   -4.4230 O.2       1 MOL        -0.5450
-     14 O2          1.0770   -0.9510   -2.4620 O.3       1 MOL        -0.4449
-     15 H1         -1.4630   -4.5720   -2.0860 H         1 MOL         0.1135
-     16 H2         -2.3900   -2.9730   -1.9620 H         1 MOL         0.1135
-     17 H3          0.6300   -3.3810   -1.9330 H         1 MOL         0.1380
-     18 H4          1.9540   -0.3130    2.0600 H         1 MOL         0.1200
-     19 H5          0.0450   -0.6270    4.5750 H         1 MOL         0.0400
-     20 H6          1.8060   -0.8420    4.5080 H         1 MOL         0.0400
-     21 H7          0.7570   -2.1550    5.0620 H         1 MOL         0.0400
-     22 H8          0.5130   -3.9180    2.7880 H         1 MOL         0.0400
-     23 H9         -0.9110   -3.1030    3.4460 H         1 MOL         0.0400
-     24 H10        -0.5680   -3.0020    1.7140 H         1 MOL         0.0400
-     25 H11         2.3250    0.1970   -4.7440 H         1 MOL         0.0744
-     26 H12         2.6710   -1.5080   -5.1960 H         1 MOL         0.0744
-     27 H13         3.1750   -0.8780   -3.6150 H         1 MOL         0.0744
-     28 H14        -1.0500    0.6000   -2.2710 H         1 MOL         0.0537
-     29 H15        -1.3370   -0.6600   -3.4860 H         1 MOL         0.0537
-     30 H16        -2.2080   -0.6700   -1.9390 H         1 MOL         0.0537
-     31 H17         2.2010   -1.2800   -0.0540 H         1 MOL         0.0567
-     32 H18         1.2070   -2.6700    0.3070 H         1 MOL         0.0567
-     33 H19         0.1920    0.1870   -0.2220 H         1 MOL         0.0527
-     34 H20        -0.8470   -1.1170    0.2770 H         1 MOL         0.0527
-@<TRIPOS>BOND
-     1    1    2 2
-     2    2   12 1
-     3    3    4 2
-     4    3   10 1
-     5    4    6 1
-     6    4    7 1
-     7    5    8 1
-     8    5   13 2
-     9    5   14 1
-    10    9   12 1
-    11   10   11 1
-    12   11   12 1
-    13   12   14 1
-    14    1   15 1
-    15    1   16 1
-    16    2   17 1
-    17    3   18 1
-    18    6   19 1
-    19    6   20 1
-    20    6   21 1
-    21    7   22 1
-    22    7   23 1
-    23    7   24 1
-    24    8   25 1
-    25    8   26 1
-    26    8   27 1
-    27    9   28 1
-    28    9   29 1
-    29    9   30 1
-    30   10   31 1
-    31   10   32 1
-    32   11   33 1
-    33   11   34 1
diff --git a/mol2files_sybyl/mobley_6978427.mol2 b/mol2files_sybyl/mobley_6978427.mol2
deleted file mode 100644
index 5c67660b..00000000
--- a/mol2files_sybyl/mobley_6978427.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_cyclohexanecarboxylate
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7296   -0.4754   -0.6707 C.2       1 MOL         0.6296
-      2 C2          2.9486   -3.1872   -2.0644 C.3       1 MOL        -0.0769
-      3 C3          2.3702   -2.0527   -2.9021 C.3       1 MOL        -0.0754
-      4 C4          2.5978   -3.0262   -0.5898 C.3       1 MOL        -0.0754
-      5 C5          0.8603   -1.9147   -2.7094 C.3       1 MOL        -0.0704
-      6 C6          1.0887   -2.9170   -0.3777 C.3       1 MOL        -0.0704
-      7 C7          0.4389   -1.8334   -1.2408 C.3       1 MOL        -0.1014
-      8 C8          0.5061    0.8279    1.2877 C.3       1 MOL         0.1288
-      9 O1          1.2787    0.4250   -1.2911 O.2       1 MOL        -0.5398
-     10 O2          0.2905   -0.4188    0.6189 O.3       1 MOL        -0.4427
-     11 H1          2.5631   -4.1466   -2.4306 H         1 MOL         0.0410
-     12 H2          4.0378   -3.2144   -2.1834 H         1 MOL         0.0410
-     13 H3          2.8614   -1.1112   -2.6276 H         1 MOL         0.0435
-     14 H4          2.5902   -2.2277   -3.9616 H         1 MOL         0.0435
-     15 H5          2.9858   -3.8810   -0.0242 H         1 MOL         0.0435
-     16 H6          3.0923   -2.1319   -0.1916 H         1 MOL         0.0435
-     17 H7          0.5076   -1.0324   -3.2573 H         1 MOL         0.0527
-     18 H8          0.3714   -2.7850   -3.1653 H         1 MOL         0.0527
-     19 H9          0.6301   -3.8838   -0.6221 H         1 MOL         0.0527
-     20 H10         0.8879   -2.7323    0.6847 H         1 MOL         0.0527
-     21 H11        -0.6511   -1.9417   -1.1811 H         1 MOL         0.0798
-     22 H12         1.4170    1.2947    0.9052 H         1 MOL         0.0490
-     23 H13         0.5966    0.6546    2.3630 H         1 MOL         0.0490
-     24 H14        -0.3453    1.4855    1.0970 H         1 MOL         0.0490
-@<TRIPOS>BOND
-     1    1    7 1
-     2    1    9 2
-     3    1   10 1
-     4    2    3 1
-     5    2    4 1
-     6    3    5 1
-     7    4    6 1
-     8    5    7 1
-     9    6    7 1
-    10    8   10 1
-    11    2   11 1
-    12    2   12 1
-    13    3   13 1
-    14    3   14 1
-    15    4   15 1
-    16    4   16 1
-    17    5   17 1
-    18    5   18 1
-    19    6   19 1
-    20    6   20 1
-    21    7   21 1
-    22    8   22 1
-    23    8   23 1
-    24    8   24 1
diff --git a/mol2files_sybyl/mobley_6981465.mol2 b/mol2files_sybyl/mobley_6981465.mol2
deleted file mode 100644
index 2ae25bc4..00000000
--- a/mol2files_sybyl/mobley_6981465.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-isopropyl_acetate
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9626    3.1042    2.2234 C.2       1 MOL         0.6338
-      2 C2          1.0554    4.4990    1.6832 C.3       1 MOL        -0.1550
-      3 C3          1.0765    0.0499    0.1958 C.3       1 MOL        -0.1133
-      4 C4          2.8427    1.0382    1.6976 C.3       1 MOL        -0.1133
-      5 C5          1.3532    0.9191    1.4130 C.3       1 MOL         0.1545
-      6 O1          1.0165    2.8253    3.4136 O.2       1 MOL        -0.5362
-      7 O2          0.8123    2.2184    1.1940 O.3       1 MOL        -0.4443
-      8 H1          0.1358    4.7521    1.1498 H         1 MOL         0.0732
-      9 H2          1.9208    4.5835    1.0211 H         1 MOL         0.0732
-     10 H3          1.1821    5.2013    2.5123 H         1 MOL         0.0732
-     11 H4          1.4532   -0.9673    0.3403 H         1 MOL         0.0487
-     12 H5          0.0000    0.0000    0.0000 H         1 MOL         0.0487
-     13 H6          1.5401    0.4709   -0.7032 H         1 MOL         0.0487
-     14 H7          3.2882    0.0592    1.8989 H         1 MOL         0.0487
-     15 H8          3.0145    1.6858    2.5641 H         1 MOL         0.0487
-     16 H9          3.3699    1.4961    0.8534 H         1 MOL         0.0487
-     17 H10         0.8468    0.4961    2.2868 H         1 MOL         0.0622
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    6 2
-     3    1    7 1
-     4    3    5 1
-     5    4    5 1
-     6    5    7 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
diff --git a/mol2files_sybyl/mobley_6988468.mol2 b/mol2files_sybyl/mobley_6988468.mol2
deleted file mode 100644
index 3dcb646e..00000000
--- a/mol2files_sybyl/mobley_6988468.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-2_ethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.2858   -0.0601    1.7333 C.ar      1 MOL        -0.0915
-      2 C2          0.1842   -0.4388    0.9739 C.ar      1 MOL        -0.2521
-      3 C3          1.4967   -0.6399    2.9793 C.ar      1 MOL        -0.2468
-      4 C4         -0.6697   -1.3939    1.5014 C.ar      1 MOL         0.3981
-      5 C5          0.5838   -1.5858    3.4172 C.ar      1 MOL         0.4111
-      6 C6          1.6226   -3.4975    4.6634 C.3       1 MOL        -0.0872
-      7 C7          0.7795   -2.2284    4.7501 C.3       1 MOL        -0.1295
-      8 N1         -0.4976   -1.9792    2.7078 N.ar      1 MOL        -0.6662
-      9 H1          1.9786    0.6854    1.3544 H         1 MOL         0.1364
-     10 H2          0.0001   -0.0010   -0.0004 H         1 MOL         0.1423
-     11 H3          2.3525   -0.3531    3.5811 H         1 MOL         0.1416
-     12 H4         -1.5432   -1.7235    0.9483 H         1 MOL         0.0205
-     13 H5          1.1488   -4.2407    4.0132 H         1 MOL         0.0380
-     14 H6          1.7500   -3.9455    5.6538 H         1 MOL         0.0380
-     15 H7          2.6171   -3.2818    4.2582 H         1 MOL         0.0380
-     16 H8          1.2588   -1.5239    5.4481 H         1 MOL         0.0545
-     17 H9         -0.1940   -2.4724    5.2041 H         1 MOL         0.0545
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    8 ar
-     6    5    7 1
-     7    5    8 ar
-     8    6    7 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    6   13 1
-    14    6   14 1
-    15    6   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_7009711.mol2 b/mol2files_sybyl/mobley_7009711.mol2
deleted file mode 100644
index 37500e87..00000000
--- a/mol2files_sybyl/mobley_7009711.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-35_dimethylphenol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8994   -1.0130   -0.0784 C.ar      1 MOL        -0.1672
-      2 C2          0.8129   -0.3274    1.9678 C.ar      1 MOL        -0.1912
-      3 C3          2.9471   -1.4565    2.0530 C.ar      1 MOL        -0.1912
-      4 C4          0.8258   -0.4081    0.5753 C.ar      1 MOL        -0.0281
-      5 C5          2.9600   -1.5372    0.6605 C.ar      1 MOL        -0.0281
-      6 C6          1.8736   -0.8516    2.7066 C.ar      1 MOL         0.1303
-      7 C7         -0.3082    0.1510   -0.2152 C.3       1 MOL        -0.0628
-      8 C8          4.1072   -2.1841   -0.0391 C.3       1 MOL        -0.0628
-      9 O1          1.8608   -0.7727    4.0656 O.3       1 MOL        -0.5011
-     10 H1          1.9100   -1.0757   -1.1641 H         1 MOL         0.1328
-     11 H2         -0.0228    0.1428    2.4800 H         1 MOL         0.1408
-     12 H3          3.7724   -1.8643    2.6316 H         1 MOL         0.1408
-     13 H4         -1.1955   -0.4859   -0.1137 H         1 MOL         0.0449
-     14 H5         -0.5669    1.1638    0.1202 H         1 MOL         0.0449
-     15 H6         -0.0533    0.2250   -1.2806 H         1 MOL         0.0449
-     16 H7          4.8775   -2.4801    0.6835 H         1 MOL         0.0449
-     17 H8          3.7856   -3.0773   -0.5902 H         1 MOL         0.0449
-     18 H9          4.5609   -1.5047   -0.7726 H         1 MOL         0.0449
-     19 H10         1.1904   -0.1192    4.3364 H         1 MOL         0.4183
-@<TRIPOS>BOND
-     1    1    4 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    6 ar
-     5    3    5 ar
-     6    3    6 ar
-     7    4    7 1
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
-    19    9   19 1
diff --git a/mol2files_sybyl/mobley_7010316.mol2 b/mol2files_sybyl/mobley_7010316.mol2
deleted file mode 100644
index 84de45f2..00000000
--- a/mol2files_sybyl/mobley_7010316.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclohexanol
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8595   -0.5761   -0.3646 C.3       1 MOL        -0.0753
-      2 C2          1.9981   -0.4824    0.6484 C.3       1 MOL        -0.0723
-      3 C3          1.2772   -0.0492   -1.7356 C.3       1 MOL        -0.0723
-      4 C4          2.5549    0.9347    0.7374 C.3       1 MOL        -0.0907
-      5 C5          1.8340    1.3679   -1.6464 C.3       1 MOL        -0.0907
-      6 C6          2.9750    1.4610   -0.6344 C.3       1 MOL         0.1440
-      7 O1          3.4005    2.8144   -0.5171 O.3       1 MOL        -0.6026
-      8 H1          0.5302   -1.6174   -0.4543 H         1 MOL         0.0389
-      9 H2          0.0002    0.0001   -0.0001 H         1 MOL         0.0389
-     10 H3          1.6422   -0.8020    1.6343 H         1 MOL         0.0411
-     11 H4          2.8007   -1.1719    0.3589 H         1 MOL         0.0411
-     12 H5          2.0374   -0.7133   -2.1649 H         1 MOL         0.0411
-     13 H6          0.4173   -0.0659   -2.4148 H         1 MOL         0.0411
-     14 H7          1.8037    1.6047    1.1756 H         1 MOL         0.0475
-     15 H8          3.4111    0.9603    1.4222 H         1 MOL         0.0475
-     16 H9          2.1840    1.6982   -2.6319 H         1 MOL         0.0475
-     17 H10         1.0346    2.0661   -1.3659 H         1 MOL         0.0475
-     18 H11         3.8325    0.8833   -0.9988 H         1 MOL         0.0297
-     19 H12         3.9384    3.0055   -1.3016 H         1 MOL         0.3981
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    6    7 1
-     8    1    8 1
-     9    1    9 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    3   13 1
-    14    4   14 1
-    15    4   15 1
-    16    5   16 1
-    17    5   17 1
-    18    6   18 1
-    19    7   19 1
diff --git a/mol2files_sybyl/mobley_7015518.mol2 b/mol2files_sybyl/mobley_7015518.mol2
deleted file mode 100644
index 7bc1be1b..00000000
--- a/mol2files_sybyl/mobley_7015518.mol2
+++ /dev/null
@@ -1,25 +0,0 @@
-@<TRIPOS>MOLECULE
-dimethyl_ether
-    9     8     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6104   -0.5152    0.7482 C.3       1 MOL         0.1175
-      2 C2          1.2893   -1.1660    1.9689 C.3       1 MOL         0.1175
-      3 O1          0.0353   -0.4987    2.0141 O.3       1 MOL        -0.4215
-      4 H1          0.1359   -0.6362   -0.0408 H         1 MOL         0.0311
-      5 H2         -1.1586    0.4195    0.6056 H         1 MOL         0.0311
-      6 H3         -1.3099   -1.3539    0.7168 H         1 MOL         0.0311
-      7 H4          2.0860   -0.4355    1.8079 H         1 MOL         0.0311
-      8 H5          1.2838   -1.8996    1.1588 H         1 MOL         0.0311
-      9 H6          1.4542   -1.6777    2.9201 H         1 MOL         0.0311
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    3 1
-     3    1    4 1
-     4    1    5 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
-     8    2    9 1
diff --git a/mol2files_sybyl/mobley_7017274.mol2 b/mol2files_sybyl/mobley_7017274.mol2
deleted file mode 100644
index 045caf07..00000000
--- a/mol2files_sybyl/mobley_7017274.mol2
+++ /dev/null
@@ -1,58 +0,0 @@
-@<TRIPOS>MOLECULE
-phenanthrene
-   24    26     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -6.2595   -1.8287   -4.9901 C.ar      1 MOL        -0.1272
-      2 C2         -0.8187   -0.2776   -0.6568 C.ar      1 MOL        -0.1272
-      3 C3         -5.4961   -2.8780   -4.5024 C.ar      1 MOL        -0.1279
-      4 C4         -1.0496   -1.6102   -0.9606 C.ar      1 MOL        -0.1279
-      5 C5         -5.9453   -0.5234   -4.6253 C.ar      1 MOL        -0.1180
-      6 C6         -1.6435    0.7031   -1.1991 C.ar      1 MOL        -0.1180
-      7 C7         -4.4190   -2.6207   -3.6498 C.ar      1 MOL        -0.1185
-      8 C8         -2.1052   -1.9609   -1.8068 C.ar      1 MOL        -0.1185
-      9 C9         -4.5785    1.0723   -3.4234 C.ar      1 MOL        -0.1162
-     10 C10        -3.5165    1.3751   -2.5775 C.ar      1 MOL        -0.1162
-     11 C11        -4.8648   -0.2507   -3.7690 C.ar      1 MOL        -0.0359
-     12 C12        -2.7084    0.3641   -2.0513 C.ar      1 MOL        -0.0359
-     13 C13        -4.0666   -1.3058   -3.2548 C.ar      1 MOL        -0.0192
-     14 C14        -2.9675   -0.9924   -2.3791 C.ar      1 MOL        -0.0192
-     15 H1         -7.0979   -2.0227   -5.6521 H         1 MOL         0.1329
-     16 H2         -0.0005    0.0008    0.0003 H         1 MOL         0.1329
-     17 H3         -5.7336   -3.9005   -4.7811 H         1 MOL         0.1322
-     18 H4         -0.4114   -2.3830   -0.5425 H         1 MOL         0.1322
-     19 H5         -6.5569    0.2867   -5.0187 H         1 MOL         0.1327
-     20 H6         -1.4459    1.7438   -0.9479 H         1 MOL         0.1327
-     21 H7         -3.8565   -3.4824   -3.2995 H         1 MOL         0.1321
-     22 H8         -2.2376   -3.0205   -2.0092 H         1 MOL         0.1321
-     23 H9         -5.1822    1.8910   -3.8105 H         1 MOL         0.1331
-     24 H10        -3.3290    2.4195   -2.3350 H         1 MOL         0.1331
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5   11 ar
-     8    6   12 ar
-     9    7   13 ar
-    10    8   14 ar
-    11    9   10 ar
-    12    9   11 ar
-    13   10   12 ar
-    14   11   13 ar
-    15   12   14 ar
-    16   13   14 ar
-    17    1   15 1
-    18    2   16 1
-    19    3   17 1
-    20    4   18 1
-    21    5   19 1
-    22    6   20 1
-    23    7   21 1
-    24    8   22 1
-    25    9   23 1
-    26   10   24 1
diff --git a/mol2files_sybyl/mobley_7039935.mol2 b/mol2files_sybyl/mobley_7039935.mol2
deleted file mode 100644
index 6ee381f7..00000000
--- a/mol2files_sybyl/mobley_7039935.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-1_naphthol
-   19    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5682   -2.0626    0.2276 C.ar      1 MOL        -0.1182
-      2 C2          0.3420   -1.0307    0.0184 C.ar      1 MOL        -0.1341
-      3 C3          3.0392   -5.3112   -0.1006 C.ar      1 MOL        -0.0903
-      4 C4         -0.1295   -3.3868    0.2509 C.ar      1 MOL        -0.1245
-      5 C5          1.6942   -1.3191   -0.1681 C.ar      1 MOL        -0.1064
-      6 C6          1.6869   -5.0226    0.0857 C.ar      1 MOL        -0.1544
-      7 C7          3.9495   -4.2793   -0.3094 C.ar      1 MOL        -0.1991
-      8 C8          1.2279   -3.6954    0.0653 C.ar      1 MOL        -0.0083
-      9 C9          2.1534   -2.6461   -0.1474 C.ar      1 MOL        -0.0715
-     10 C10         3.5108   -2.9550   -0.3332 C.ar      1 MOL         0.1384
-     11 O1          4.4405   -1.9761   -0.5409 O.3       1 MOL        -0.4996
-     12 H1         -1.6206   -1.8369    0.3724 H         1 MOL         0.1330
-     13 H2         -0.0004   -0.0001    0.0005 H         1 MOL         0.1337
-     14 H3          3.3808   -6.3420   -0.0812 H         1 MOL         0.1338
-     15 H4         -0.8586   -4.1773    0.4167 H         1 MOL         0.1344
-     16 H5          2.3787   -0.4893   -0.3307 H         1 MOL         0.1352
-     17 H6          0.9927   -5.8450    0.2466 H         1 MOL         0.1345
-     18 H7          5.0010   -4.5125   -0.4540 H         1 MOL         0.1423
-     19 H8          4.6431   -1.5549    0.3126 H         1 MOL         0.4212
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6    8 ar
-     9    7   10 ar
-    10    8    9 ar
-    11    9   10 ar
-    12   10   11 1
-    13    1   12 1
-    14    2   13 1
-    15    3   14 1
-    16    4   15 1
-    17    5   16 1
-    18    6   17 1
-    19    7   18 1
-    20   11   19 1
diff --git a/mol2files_sybyl/mobley_7047032.mol2 b/mol2files_sybyl/mobley_7047032.mol2
deleted file mode 100644
index 3dd1fea6..00000000
--- a/mol2files_sybyl/mobley_7047032.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-2_chloro_2_methylpropane
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7749    0.2118   -0.7456 C.3       1 MOL        -0.0961
-      2 C2         -0.8097    1.6428   -2.0696 C.3       1 MOL        -0.0961
-      3 C3          1.6695    1.8600   -2.4175 C.3       1 MOL        -0.0961
-      4 C4          0.5635    1.5787   -1.3987 C.3       1 MOL         0.0806
-      5 Cl1         0.6327    2.8393   -0.1192 Cl        1 MOL        -0.2152
-      6 H1          1.7476    0.1536   -0.2436 H         1 MOL         0.0470
-      7 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0470
-      8 H3          0.7407   -0.5886   -1.4932 H         1 MOL         0.0470
-      9 H4         -1.6159    1.4604   -1.3498 H         1 MOL         0.0470
-     10 H5         -0.9861    2.6222   -2.5289 H         1 MOL         0.0470
-     11 H6         -0.8955    0.8879   -2.8594 H         1 MOL         0.0470
-     12 H7          2.6601    1.8375   -1.9495 H         1 MOL         0.0470
-     13 H8          1.5426    2.8429   -2.8853 H         1 MOL         0.0470
-     14 H9          1.6653    1.1107   -3.2173 H         1 MOL         0.0470
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    4 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
diff --git a/mol2files_sybyl/mobley_7066554.mol2 b/mol2files_sybyl/mobley_7066554.mol2
deleted file mode 100644
index d3770b77..00000000
--- a/mol2files_sybyl/mobley_7066554.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-4_chlorophenol
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1780
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1780
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.0874
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.0874
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL         0.1263
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0196
-      7 O1          1.9059   -1.0642   -1.4656 O.3       1 MOL        -0.4955
-      8 Cl1         1.8267   -0.9286    4.4038 Cl        1 MOL        -0.0955
-      9 H1         -0.0027    0.0029    0.0053 H         1 MOL         0.1473
-     10 H2          3.7728   -2.0622    0.1040 H         1 MOL         0.1473
-     11 H3         -0.0400    0.0617    2.4675 H         1 MOL         0.1493
-     12 H4          3.7440   -2.0068    2.5662 H         1 MOL         0.1493
-     13 H5          2.6776   -1.5828   -1.7582 H         1 MOL         0.4218
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_7099614.mol2 b/mol2files_sybyl/mobley_7099614.mol2
deleted file mode 100644
index 7204a91c..00000000
--- a/mol2files_sybyl/mobley_7099614.mol2
+++ /dev/null
@@ -1,25 +0,0 @@
-@<TRIPOS>MOLECULE
-3_chloroprop_1_ene
-    9     8     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5247   -0.5544    0.7701 C.2       1 MOL        -0.1945
-      2 C2         -0.5340   -1.8920    0.7869 C.2       1 MOL        -0.0285
-      3 C3          0.1485   -2.7409   -0.2330 C.3       1 MOL         0.0730
-      4 Cl1         1.3432   -3.7928    0.5551 Cl        1 MOL        -0.1948
-      5 H1         -1.0468    0.0082    1.5364 H         1 MOL         0.1182
-      6 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.1182
-      7 H3         -1.0822   -2.3969    1.5784 H         1 MOL        -0.0285
-      8 H4         -0.5802   -3.3788   -0.7416 H         1 MOL         0.0685
-      9 H5          0.6730   -2.1466   -0.9874 H         1 MOL         0.0685
-@<TRIPOS>BOND
-     1    1    2 2
-     2    2    3 1
-     3    3    4 1
-     4    1    5 1
-     5    1    6 1
-     6    2    7 1
-     7    3    8 1
-     8    3    9 1
diff --git a/mol2files_sybyl/mobley_7106722.mol2 b/mol2files_sybyl/mobley_7106722.mol2
deleted file mode 100644
index c11a6f37..00000000
--- a/mol2files_sybyl/mobley_7106722.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylpentane
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8222   -0.2572   -0.6038 C.3       1 MOL        -0.0899
-      2 C2          2.1897    2.3482   -3.8438 C.3       1 MOL        -0.0871
-      3 C3          0.9138    4.2731   -2.8810 C.3       1 MOL        -0.0871
-      4 C4          0.8430    0.4612   -1.9447 C.3       1 MOL        -0.0768
-      5 C5          0.8300    1.9809   -1.7632 C.3       1 MOL        -0.0732
-      6 C6          0.9223    2.7580   -3.0895 C.3       1 MOL        -0.0657
-      7 H1          1.6997    0.0050   -0.0041 H         1 MOL         0.0313
-      8 H2         -0.0751    0.0034   -0.0335 H         1 MOL         0.0313
-      9 H3          0.8262   -1.3413   -0.7547 H         1 MOL         0.0313
-     10 H4          2.1940    1.2711   -4.0417 H         1 MOL         0.0320
-     11 H5          3.0903    2.5916   -3.2697 H         1 MOL         0.0320
-     12 H6          2.2528    2.8633   -4.8083 H         1 MOL         0.0320
-     13 H7          1.7187    4.5856   -2.2071 H         1 MOL         0.0320
-     14 H8          1.0486    4.7967   -3.8337 H         1 MOL         0.0320
-     15 H9         -0.0368    4.6122   -2.4584 H         1 MOL         0.0320
-     16 H10         1.7384    0.1594   -2.5000 H         1 MOL         0.0374
-     17 H11        -0.0273    0.1387   -2.5258 H         1 MOL         0.0374
-     18 H12        -0.0790    2.2753   -1.2230 H         1 MOL         0.0373
-     19 H13         1.6784    2.2658   -1.1276 H         1 MOL         0.0373
-     20 H14         0.0597    2.4926   -3.7138 H         1 MOL         0.0445
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    6 1
-     3    3    6 1
-     4    4    5 1
-     5    5    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
diff --git a/mol2files_sybyl/mobley_7142697.mol2 b/mol2files_sybyl/mobley_7142697.mol2
deleted file mode 100644
index 7956f419..00000000
--- a/mol2files_sybyl/mobley_7142697.mol2
+++ /dev/null
@@ -1,45 +0,0 @@
-@<TRIPOS>MOLECULE
-n_pentylamine
-   19    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0375   -0.7160    0.8641 C.3       1 MOL        -0.0898
-      2 C2          1.2741   -0.4303    1.7013 C.3       1 MOL        -0.0783
-      3 C3          2.5561   -0.6357    0.8947 C.3       1 MOL        -0.0761
-      4 C4          3.7991   -0.3799    1.7498 C.3       1 MOL        -0.0787
-      5 C5          5.0775   -0.5515    0.9310 C.3       1 MOL         0.1609
-      6 N1          6.2493   -0.3237    1.7683 N.3       1 MOL        -0.9165
-      7 H1         -0.8676   -0.5625    1.4602 H         1 MOL         0.0316
-      8 H2         -0.0107   -0.0510   -0.0041 H         1 MOL         0.0316
-      9 H3          0.0368   -1.7503    0.5056 H         1 MOL         0.0316
-     10 H4          1.2754   -1.0894    2.5773 H         1 MOL         0.0375
-     11 H5          1.2277    0.6007    2.0709 H         1 MOL         0.0375
-     12 H6          2.5590    0.0403    0.0310 H         1 MOL         0.0408
-     13 H7          2.5838   -1.6600    0.5034 H         1 MOL         0.0408
-     14 H8          3.8069   -1.0736    2.6000 H         1 MOL         0.0433
-     15 H9          3.7548    0.6360    2.1626 H         1 MOL         0.0433
-     16 H10         5.0881    0.1533    0.0924 H         1 MOL         0.0227
-     17 H11         5.1265   -1.5642    0.5167 H         1 MOL         0.0227
-     18 H12         5.9581    0.1262    2.6328 H         1 MOL         0.3476
-     19 H13         6.8715    0.3299    1.2988 H         1 MOL         0.3476
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    5   16 1
-    16    5   17 1
-    17    6   18 1
-    18    6   19 1
diff --git a/mol2files_sybyl/mobley_7150646.mol2 b/mol2files_sybyl/mobley_7150646.mol2
deleted file mode 100644
index 6a57051b..00000000
--- a/mol2files_sybyl/mobley_7150646.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-p_dibromobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1042
-      2 C2          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1042
-      3 C3          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1042
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1042
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.0169
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0169
-      7 Br1         1.9120   -1.0782   -1.9943 Br        1 MOL        -0.0791
-      8 Br2         1.8245   -0.9248    4.5728 Br        1 MOL        -0.0791
-      9 H1         -0.0080    0.0045    0.0140 H         1 MOL         0.1522
-     10 H2         -0.0405    0.0620    2.4657 H         1 MOL         0.1522
-     11 H3          3.7770   -2.0649    0.1128 H         1 MOL         0.1522
-     12 H4          3.7443   -2.0077    2.5644 H         1 MOL         0.1522
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    5 ar
-     3    2    6 ar
-     4    3    4 ar
-     5    3    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
diff --git a/mol2files_sybyl/mobley_7157427.mol2 b/mol2files_sybyl/mobley_7157427.mol2
deleted file mode 100644
index 24f2cd8a..00000000
--- a/mol2files_sybyl/mobley_7157427.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-1_chloroheptane
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2257   -0.5459    0.9152 C.3       1 MOL        -0.0898
-      2 C2          1.7048   -0.4219    1.2445 C.3       1 MOL        -0.0782
-      3 C3          2.5757   -1.0412    0.1515 C.3       1 MOL        -0.0772
-      4 C4          4.0623   -0.9450    0.5024 C.3       1 MOL        -0.0767
-      5 C5          4.9329   -1.5314   -0.6113 C.3       1 MOL        -0.0793
-      6 C6          6.4325   -1.4726   -0.3054 C.3       1 MOL        -0.0877
-      7 C7          7.2924   -2.0824   -1.4053 C.3       1 MOL         0.0417
-      8 Cl1         9.0141   -2.0011   -0.9596 Cl        1 MOL        -0.2025
-      9 H1         -0.3787   -0.0976    1.7101 H         1 MOL         0.0320
-     10 H2         -0.0118   -0.0332   -0.0223 H         1 MOL         0.0320
-     11 H3         -0.0674   -1.5960    0.8165 H         1 MOL         0.0320
-     12 H4          1.9023   -0.9160    2.2028 H         1 MOL         0.0377
-     13 H5          1.9582    0.6374    1.3672 H         1 MOL         0.0377
-     14 H6          2.3885   -0.5296   -0.8005 H         1 MOL         0.0396
-     15 H7          2.2988   -2.0936    0.0128 H         1 MOL         0.0396
-     16 H8          4.2433   -1.4793    1.4419 H         1 MOL         0.0392
-     17 H9          4.3332    0.1048    0.6670 H         1 MOL         0.0392
-     18 H10         4.7513   -0.9739   -1.5387 H         1 MOL         0.0450
-     19 H11         4.6379   -2.5701   -0.8047 H         1 MOL         0.0450
-     20 H12         6.7098   -0.4193   -0.1698 H         1 MOL         0.0531
-     21 H13         6.6310   -1.9763    0.6488 H         1 MOL         0.0531
-     22 H14         7.0524   -3.1361   -1.5684 H         1 MOL         0.0624
-     23 H15         7.1685   -1.5434   -2.3491 H         1 MOL         0.0624
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    7    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
-    20    6   21 1
-    21    7   22 1
-    22    7   23 1
diff --git a/mol2files_sybyl/mobley_7176248.mol2 b/mol2files_sybyl/mobley_7176248.mol2
deleted file mode 100644
index 1a699c80..00000000
--- a/mol2files_sybyl/mobley_7176248.mol2
+++ /dev/null
@@ -1,86 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08056_AM1BCC_v1_0
-   39    39     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          4.5901   -2.1534   -1.9050 C.ar      1 MOL         0.0071
-      2 C2          2.4151   -2.7092   -2.7586 C.ar      1 MOL         0.0071
-      3 C3          3.6464   -3.1309   -2.2469 C.ar      1 MOL        -0.1906
-      4 C4          4.2983   -0.7828   -2.0824 C.ar      1 MOL        -0.2103
-      5 C5          2.1560   -1.3342   -2.9204 C.ar      1 MOL        -0.2103
-      6 C6          3.0681   -0.3130   -2.5803 C.ar      1 MOL         0.3151
-      7 C7          1.5315    2.3083    0.6767 C.3       1 MOL        -0.0908
-      8 C8          2.8192    3.1291   -5.9426 C.3       1 MOL        -0.0908
-      9 C9          1.6311    1.3763   -0.5210 C.3       1 MOL        -0.1093
-     10 C10         2.2468    2.5045   -4.6801 C.3       1 MOL        -0.1093
-     11 C11         2.6488    1.8885   -1.5429 C.3       1 MOL         0.2265
-     12 C12         3.2972    1.6666   -3.9463 C.3       1 MOL         0.2265
-     13 C13         3.9410   -4.5986   -2.0380 C.3       1 MOL         0.7049
-     14 N1          2.6974    1.0316   -2.7499 N.pl3     1 MOL        -0.7301
-     15 N2          5.3686    0.1301   -1.7417 N.pl3     1 MOL         0.3175
-     16 N3          0.8615   -0.9856   -3.4701 N.pl3     1 MOL         0.3175
-     17 O1          5.9918    0.6466   -2.6776 O.3       1 MOL        -0.1845
-     18 O2          5.6084    0.2818   -0.5366 O.2       1 MOL        -0.1845
-     19 O3         -0.0902   -0.9451   -2.6789 O.3       1 MOL        -0.1845
-     20 O4          0.7971   -0.8430   -4.6988 O.2       1 MOL        -0.1845
-     21 F1          5.2564   -4.8987   -2.2099 F         1 MOL        -0.2317
-     22 F2          3.6169   -5.0104   -0.7844 F         1 MOL        -0.2317
-     23 F3          3.2553   -5.4026   -2.8939 F         1 MOL        -0.2317
-     24 H1          5.5601   -2.4551   -1.5047 H         1 MOL         0.1867
-     25 H2          1.6554   -3.4424   -3.0335 H         1 MOL         0.1867
-     26 H3          2.4959    2.3938    1.1875 H         1 MOL         0.0382
-     27 H4          1.2145    3.3101    0.3696 H         1 MOL         0.0382
-     28 H5          0.7991    1.9258    1.3944 H         1 MOL         0.0382
-     29 H6          3.6607    3.7884   -5.7068 H         1 MOL         0.0382
-     30 H7          3.1693    2.3592   -6.6374 H         1 MOL         0.0382
-     31 H8          2.0542    3.7233   -6.4521 H         1 MOL         0.0382
-     32 H9          0.6446    1.2885   -0.9906 H         1 MOL         0.0565
-     33 H10         1.9085    0.3773   -0.1662 H         1 MOL         0.0565
-     34 H11         1.3863    1.8802   -4.9452 H         1 MOL         0.0565
-     35 H12         1.8679    3.3008   -4.0298 H         1 MOL         0.0565
-     36 H13         2.3470    2.9001   -1.8397 H         1 MOL         0.0559
-     37 H14         3.6369    1.9936   -1.0858 H         1 MOL         0.0559
-     38 H15         3.6838    0.9083   -4.6404 H         1 MOL         0.0559
-     39 H16         4.1427    2.3012   -3.6544 H         1 MOL         0.0559
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    3 ar
-     4    2    5 ar
-     5    3   13 1
-     6    4    6 ar
-     7    4   15 1
-     8    5    6 ar
-     9    5   16 1
-    10    6   14 1
-    11    7    9 1
-    12    8   10 1
-    13    9   11 1
-    14   10   12 1
-    15   11   14 1
-    16   12   14 1
-    17   13   21 1
-    18   13   22 1
-    19   13   23 1
-    20   15   17 1
-    21   15   18 2
-    22   16   19 1
-    23   16   20 2
-    24    1   24 1
-    25    2   25 1
-    26    7   26 1
-    27    7   27 1
-    28    7   28 1
-    29    8   29 1
-    30    8   30 1
-    31    8   31 1
-    32    9   32 1
-    33    9   33 1
-    34   10   34 1
-    35   10   35 1
-    36   11   36 1
-    37   11   37 1
-    38   12   38 1
-    39   12   39 1
diff --git a/mol2files_sybyl/mobley_7176290.mol2 b/mol2files_sybyl/mobley_7176290.mol2
deleted file mode 100644
index b63362d3..00000000
--- a/mol2files_sybyl/mobley_7176290.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-3_nitrophenol
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0962
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1097
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.1785
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1024
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL        -0.1335
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.1226
-      7 N1          4.0546   -2.1496   -0.0021 N.pl3     1 MOL         0.3095
-      8 O1          4.0327   -2.2391   -1.2534 O.3       1 MOL        -0.2007
-      9 O2          5.0067   -2.5985    0.6809 O.2       1 MOL        -0.2007
-     10 O3          1.9066   -0.6797    4.0606 O.3       1 MOL        -0.4873
-     11 H1         -0.0002   -0.0000    0.0002 H         1 MOL         0.1500
-     12 H2          1.8855   -1.0935   -1.1612 H         1 MOL         0.1695
-     13 H3          0.0007    0.1998    2.4674 H         1 MOL         0.1454
-     14 H4          3.8012   -1.8015    2.6344 H         1 MOL         0.1849
-     15 H5          1.2264   -0.0337    4.3254 H         1 MOL         0.4272
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   10 1
-     9    7    8 1
-    10    7    9 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15   10   15 1
diff --git a/mol2files_sybyl/mobley_7200804.mol2 b/mol2files_sybyl/mobley_7200804.mol2
deleted file mode 100644
index 9dbd1be8..00000000
--- a/mol2files_sybyl/mobley_7200804.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-2_fluorophenol
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1078
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1434
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1381
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1221
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.0985
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0356
-      7 O1          3.9438   -2.1250    2.7122 O.3       1 MOL        -0.4909
-      8 F1          1.8290   -0.9443    4.0195 F         1 MOL        -0.1476
-      9 H1          1.8977   -1.0612   -1.1947 H         1 MOL         0.1394
-     10 H2          0.0003    0.0003   -0.0001 H         1 MOL         0.1398
-     11 H3          3.7632   -2.0668    0.0847 H         1 MOL         0.1557
-     12 H4         -0.0296    0.0545    2.4802 H         1 MOL         0.1498
-     13 H5          3.8456   -1.8854    3.6519 H         1 MOL         0.4311
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_7261305.mol2 b/mol2files_sybyl/mobley_7261305.mol2
deleted file mode 100644
index af3df40f..00000000
--- a/mol2files_sybyl/mobley_7261305.mol2
+++ /dev/null
@@ -1,19 +0,0 @@
-@<TRIPOS>MOLECULE
-hydrazine
-    6     5     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 N1         -0.8077    0.5696   -0.2485 N.3       1 MOL        -0.6890
-      2 N2         -1.9600   -0.2578   -0.3168 N.3       1 MOL        -0.6890
-      3 H1         -0.9248    1.2417    0.5084 H         1 MOL         0.3445
-      4 H2          0.0000    0.0000    0.0000 H         1 MOL         0.3445
-      5 H3         -2.0654   -0.7591    0.5642 H         1 MOL         0.3445
-      6 H4         -1.8167   -0.9696   -1.0318 H         1 MOL         0.3445
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    2    5 1
-     5    2    6 1
diff --git a/mol2files_sybyl/mobley_7295828.mol2 b/mol2files_sybyl/mobley_7295828.mol2
deleted file mode 100644
index 965bb4d9..00000000
--- a/mol2files_sybyl/mobley_7295828.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-anisole
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1648
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.0978
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0978
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1797
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1797
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1232
-      7 C7          0.7128   -0.3225    4.6630 C.3       1 MOL         0.1176
-      8 O1          1.8342   -0.9476    4.0403 O.3       1 MOL        -0.3297
-      9 H1          1.8990   -1.0598   -1.1948 H         1 MOL         0.1324
-     10 H2         -0.0004   -0.0007   -0.0000 H         1 MOL         0.1319
-     11 H3          3.7656   -2.0682    0.0905 H         1 MOL         0.1319
-     12 H4         -0.0336    0.0549    2.4746 H         1 MOL         0.1420
-     13 H5          3.7386   -2.0165    2.5657 H         1 MOL         0.1420
-     14 H6         -0.1067   -1.0406    4.7448 H         1 MOL         0.0428
-     15 H7          0.3984    0.5392    4.0687 H         1 MOL         0.0428
-     16 H8          1.0019    0.0124    5.6620 H         1 MOL         0.0428
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
diff --git a/mol2files_sybyl/mobley_7298388.mol2 b/mol2files_sybyl/mobley_7298388.mol2
deleted file mode 100644
index 93ef1730..00000000
--- a/mol2files_sybyl/mobley_7298388.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-3_nitrotoluene
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.1318
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.0954
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.0777
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.0760
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL        -0.0683
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL        -0.1635
-      7 C7          4.1093   -2.1806   -0.0358 C.3       1 MOL        -0.0655
-      8 N1          1.9070   -0.6739    4.1191 N.pl3     1 MOL         0.3100
-      9 O1          0.9382   -0.1123    4.6853 O.3       1 MOL        -0.2057
-     10 O2          2.8781   -1.1366    4.7653 O.2       1 MOL        -0.2057
-     11 H1         -0.0002   -0.0005    0.0001 H         1 MOL         0.1477
-     12 H2          1.8889   -1.0963   -1.1603 H         1 MOL         0.1436
-     13 H3         -0.0025    0.2027    2.4612 H         1 MOL         0.1665
-     14 H4          3.8075   -1.8043    2.6243 H         1 MOL         0.1665
-     15 H5          4.8782   -2.4785    0.6874 H         1 MOL         0.0517
-     16 H6          3.7795   -3.0744   -0.5811 H         1 MOL         0.0517
-     17 H7          4.5671   -1.5092   -0.7739 H         1 MOL         0.0517
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    8    9 1
-    10    8   10 2
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_7326706.mol2 b/mol2files_sybyl/mobley_7326706.mol2
deleted file mode 100644
index 55cc6e3e..00000000
--- a/mol2files_sybyl/mobley_7326706.mol2
+++ /dev/null
@@ -1,66 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08022_AM1BCC_v1_0
-   29    29     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.8488    3.0560   -3.2744 C.ar      1 MOL        -0.0544
-      2 C2         -2.0943    2.0469   -3.8693 C.ar      1 MOL        -0.0924
-      3 C3         -2.9739    3.0847   -1.8866 C.ar      1 MOL        -0.1184
-      4 C4         -1.4909    1.0951   -3.0503 C.ar      1 MOL         0.6615
-      5 C5         -2.3312    2.0912   -1.1538 C.ar      1 MOL         0.5564
-      6 C6          2.8945   -0.3863   -0.4675 C.3       1 MOL        -0.1110
-      7 C7          1.4111   -2.5714   -6.0690 C.3       1 MOL        -0.1110
-      8 C8          1.7653   -1.2346   -1.0148 C.3       1 MOL         0.1685
-      9 C9          0.3005   -2.3593   -5.0606 C.3       1 MOL         0.1685
-     10 N1         -1.5930    1.0992   -1.7074 N.ar      1 MOL        -0.7549
-     11 O1         -0.7445    0.1069   -3.6331 O.3       1 MOL        -0.5268
-     12 O2          0.9369   -0.4159   -1.8211 O.3       1 MOL        -0.5336
-     13 O3          0.8580   -1.7799   -3.8926 O.3       1 MOL        -0.5336
-     14 P1         -0.1451   -1.1311   -2.7907 P.3       1 MOL         1.2053
-     15 S1         -1.4000   -2.3886   -2.0019 S.2       1 MOL        -0.5229
-     16 Cl1        -1.9404    2.0097   -5.5837 Cl        1 MOL        -0.0237
-     17 Cl2        -3.9068    4.3399   -1.1664 Cl        1 MOL        -0.0321
-     18 Cl3        -2.3863    2.0004    0.5623 Cl        1 MOL        -0.0820
-     19 H1         -3.3336    3.8122   -3.8862 H         1 MOL         0.1769
-     20 H2          3.4826    0.0452   -1.2841 H         1 MOL         0.0509
-     21 H3          2.4994    0.4510    0.1171 H         1 MOL         0.0509
-     22 H4          3.5565   -0.9804    0.1688 H         1 MOL         0.0509
-     23 H5          1.8914   -1.6197   -6.3192 H         1 MOL         0.0509
-     24 H6          2.1889   -3.2217   -5.6550 H         1 MOL         0.0509
-     25 H7          1.0244   -3.0235   -6.9865 H         1 MOL         0.0509
-     26 H8          1.1746   -1.6443   -0.1901 H         1 MOL         0.0637
-     27 H9          2.1715   -2.0609   -1.6065 H         1 MOL         0.0637
-     28 H10        -0.1578   -3.3192   -4.8050 H         1 MOL         0.0637
-     29 H11        -0.4650   -1.7004   -5.4823 H         1 MOL         0.0637
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    2   16 1
-     5    3    5 ar
-     6    3   17 1
-     7    4   10 ar
-     8    4   11 1
-     9    5   10 ar
-    10    5   18 1
-    11    6    8 1
-    12    7    9 1
-    13    8   12 1
-    14    9   13 1
-    15   11   14 1
-    16   12   14 1
-    17   13   14 1
-    18   14   15 2
-    19    1   19 1
-    20    6   20 1
-    21    6   21 1
-    22    6   22 1
-    23    7   23 1
-    24    7   24 1
-    25    7   25 1
-    26    8   26 1
-    27    8   27 1
-    28    9   28 1
-    29    9   29 1
diff --git a/mol2files_sybyl/mobley_7326982.mol2 b/mol2files_sybyl/mobley_7326982.mol2
deleted file mode 100644
index a68e7a58..00000000
--- a/mol2files_sybyl/mobley_7326982.mol2
+++ /dev/null
@@ -1,31 +0,0 @@
-@<TRIPOS>MOLECULE
-propan_2_ol
-   12    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0765    0.0499    0.1958 C.3       1 MOL        -0.1270
-      2 C2          2.8427    1.0382    1.6976 C.3       1 MOL        -0.1270
-      3 C3          1.3532    0.9191    1.4130 C.3       1 MOL         0.1380
-      4 O1          0.8123    2.2184    1.1940 O.3       1 MOL        -0.6036
-      5 H1          1.4532   -0.9673    0.3403 H         1 MOL         0.0411
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0411
-      7 H3          1.5401    0.4709   -0.7032 H         1 MOL         0.0411
-      8 H4          3.2882    0.0592    1.8989 H         1 MOL         0.0411
-      9 H5          3.0145    1.6858    2.5641 H         1 MOL         0.0411
-     10 H6          3.3699    1.4961    0.8534 H         1 MOL         0.0411
-     11 H7          0.8468    0.4961    2.2868 H         1 MOL         0.0766
-     12 H8          1.1338    2.5097    0.3264 H         1 MOL         0.3963
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    3 1
-     3    3    4 1
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    4   12 1
diff --git a/mol2files_sybyl/mobley_7360181.mol2 b/mol2files_sybyl/mobley_7360181.mol2
deleted file mode 100644
index d8b096a1..00000000
--- a/mol2files_sybyl/mobley_7360181.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-trimethyl
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0480   -0.9850   -0.3150 C.3       1 MOL         0.1253
-      2 C2         -2.7160    0.3590    1.3310 C.3       1 MOL         0.1328
-      3 C3         -2.5540   -3.7030    1.4930 C.3       1 MOL         0.1269
-      4 C4         -1.3550   -1.5980    1.6330 C.3       1 MOL         0.5077
-      5 C5         -0.1310   -2.0160    2.4570 C.3       1 MOL         0.6100
-      6 O1         -1.1220   -1.7450    0.2210 O.3       1 MOL        -0.4513
-      7 O2         -1.6020   -0.2210    1.9980 O.3       1 MOL        -0.4244
-      8 O3         -2.4890   -2.3940    2.0420 O.3       1 MOL        -0.4154
-      9 F1          0.9460   -1.2600    2.1410 F         1 MOL        -0.2235
-     10 F2          0.2100   -3.3040    2.2280 F         1 MOL        -0.2360
-     11 F3         -0.3480   -1.8860    3.7840 F         1 MOL        -0.2202
-     12 H1          0.0340   -1.1750   -1.3870 H         1 MOL         0.0694
-     13 H2          0.8820   -1.2630    0.1880 H         1 MOL         0.0412
-     14 H3         -0.2460    0.0760   -0.1490 H         1 MOL         0.0443
-     15 H4         -2.8390    1.3950    1.6570 H         1 MOL         0.0640
-     16 H5         -3.6180   -0.2150    1.5580 H         1 MOL         0.0497
-     17 H6         -2.5350    0.3380    0.2530 H         1 MOL         0.0393
-     18 H7         -3.4460   -4.2120    1.8680 H         1 MOL         0.0688
-     19 H8         -1.6580   -4.2620    1.7750 H         1 MOL         0.0408
-     20 H9         -2.6090   -3.6300    0.4050 H         1 MOL         0.0506
-@<TRIPOS>BOND
-     1    1    6 1
-     2    2    7 1
-     3    3    8 1
-     4    4    5 1
-     5    4    6 1
-     6    4    7 1
-     7    4    8 1
-     8    5    9 1
-     9    5   10 1
-    10    5   11 1
-    11    1   12 1
-    12    1   13 1
-    13    1   14 1
-    14    2   15 1
-    15    2   16 1
-    16    2   17 1
-    17    3   18 1
-    18    3   19 1
-    19    3   20 1
diff --git a/mol2files_sybyl/mobley_7364468.mol2 b/mol2files_sybyl/mobley_7364468.mol2
deleted file mode 100644
index 40505478..00000000
--- a/mol2files_sybyl/mobley_7364468.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08034_AM1BCC_v1_0
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8913   -1.3159    2.1959 C.2       1 MOL        -0.2646
-      2 C2          1.0490   -1.5222    1.1707 C.2       1 MOL        -0.0423
-      3 C3          2.6867   -0.0684    2.2939 C.2       1 MOL         0.5684
-      4 C4          0.8862   -0.5351    0.0400 C.3       1 MOL        -0.0516
-      5 C5          2.4728    1.0101    1.2538 C.3       1 MOL        -0.1715
-      6 C6          2.0778    0.4378   -0.1191 C.3       1 MOL        -0.0444
-      7 C7          0.1976   -2.7568    1.0928 C.3       1 MOL        -0.0698
-      8 C8          3.2817   -0.2833   -0.7624 C.3       1 MOL        -0.0873
-      9 C9          1.6639    1.5931   -1.0485 C.3       1 MOL        -0.0873
-     10 O1          3.4507    0.0837    3.2446 O.2       1 MOL        -0.5361
-     11 H1          2.0190   -2.0215    3.0090 H         1 MOL         0.1488
-     12 H2          0.7421   -1.0792   -0.9027 H         1 MOL         0.0575
-     13 H3         -0.0400    0.0268    0.2207 H         1 MOL         0.0575
-     14 H4          1.6918    1.6778    1.6381 H         1 MOL         0.0714
-     15 H5          3.3983    1.5922    1.1681 H         1 MOL         0.0714
-     16 H6         -0.8622   -2.4845    1.0597 H         1 MOL         0.0500
-     17 H7          0.3464   -3.4150    1.9554 H         1 MOL         0.0500
-     18 H8          0.4391   -3.3288    0.1911 H         1 MOL         0.0500
-     19 H9          4.1267    0.4028   -0.8913 H         1 MOL         0.0383
-     20 H10         3.6333   -1.1266   -0.1595 H         1 MOL         0.0383
-     21 H11         3.0209   -0.6746   -1.7524 H         1 MOL         0.0383
-     22 H12         2.4873    2.3025   -1.1887 H         1 MOL         0.0383
-     23 H13         1.3708    1.2203   -2.0363 H         1 MOL         0.0383
-     24 H14         0.8139    2.1490   -0.6371 H         1 MOL         0.0383
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    2    7 1
-     5    3    5 1
-     6    3   10 2
-     7    4    6 1
-     8    5    6 1
-     9    6    8 1
-    10    6    9 1
-    11    1   11 1
-    12    4   12 1
-    13    4   13 1
-    14    5   14 1
-    15    5   15 1
-    16    7   16 1
-    17    7   17 1
-    18    7   18 1
-    19    8   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24    9   24 1
diff --git a/mol2files_sybyl/mobley_7375018.mol2 b/mol2files_sybyl/mobley_7375018.mol2
deleted file mode 100644
index 642a4504..00000000
--- a/mol2files_sybyl/mobley_7375018.mol2
+++ /dev/null
@@ -1,75 +0,0 @@
-@<TRIPOS>MOLECULE
-undecan_2_one
-   34    33     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.4677    3.5261    1.1488 C.2       1 MOL         0.5595
-      2 C2          1.5437    2.5368    1.5146 C.3       1 MOL        -0.1997
-      3 C3        -10.8312    5.5594    1.2341 C.3       1 MOL        -0.0897
-      4 C4         -0.9644    3.0710    1.3766 C.3       1 MOL        -0.1797
-      5 C5         -9.4161    6.0021    0.8976 C.3       1 MOL        -0.0780
-      6 C6         -2.0123    4.1089    0.9777 C.3       1 MOL        -0.0701
-      7 C7         -8.3970    4.9059    1.2117 C.3       1 MOL        -0.0768
-      8 C8         -3.4437    3.6147    1.2133 C.3       1 MOL        -0.0796
-      9 C9         -6.9800    5.3434    0.8361 C.3       1 MOL        -0.0761
-     10 C10        -4.4668    4.6897    0.8397 C.3       1 MOL        -0.0764
-     11 C11        -5.9140    4.2852    1.1373 C.3       1 MOL        -0.0764
-     12 O1          0.7544    4.6418    0.7175 O.2       1 MOL        -0.5288
-     13 H1          1.4621    2.2817    2.5741 H         1 MOL         0.0620
-     14 H2          2.5280    2.9769    1.3315 H         1 MOL         0.0620
-     15 H3          1.4391    1.6388    0.9006 H         1 MOL         0.0620
-     16 H4        -11.1120    4.6722    0.6573 H         1 MOL         0.0315
-     17 H5        -10.9249    5.3215    2.2985 H         1 MOL         0.0315
-     18 H6        -11.5435    6.3567    1.0001 H         1 MOL         0.0315
-     19 H7         -1.0633    2.8550    2.4466 H         1 MOL         0.0633
-     20 H8         -1.1290    2.1395    0.8240 H         1 MOL         0.0633
-     21 H9         -9.1771    6.9071    1.4684 H         1 MOL         0.0374
-     22 H10        -9.3650    6.2654   -0.1653 H         1 MOL         0.0374
-     23 H11        -1.8479    5.0141    1.5751 H         1 MOL         0.0476
-     24 H12        -1.8844    4.3932   -0.0736 H         1 MOL         0.0476
-     25 H13        -8.4463    4.6684    2.2803 H         1 MOL         0.0386
-     26 H14        -8.6579    3.9932    0.6624 H         1 MOL         0.0386
-     27 H15        -3.6217    2.7113    0.6212 H         1 MOL         0.0426
-     28 H16        -3.5679    3.3413    2.2680 H         1 MOL         0.0426
-     29 H17        -6.9453    5.5613   -0.2390 H         1 MOL         0.0381
-     30 H18        -6.7325    6.2818    1.3455 H         1 MOL         0.0381
-     31 H19        -4.3605    4.9523   -0.2190 H         1 MOL         0.0393
-     32 H20        -4.2485    5.6042    1.4055 H         1 MOL         0.0393
-     33 H21        -6.1537    3.3808    0.5641 H         1 MOL         0.0388
-     34 H22        -5.9831    4.0048    2.1959 H         1 MOL         0.0388
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    4 1
-     3    1   12 2
-     4    3    5 1
-     5    4    6 1
-     6    5    7 1
-     7    6    8 1
-     8    7    9 1
-     9    8   10 1
-    10    9   11 1
-    11   10   11 1
-    12    2   13 1
-    13    2   14 1
-    14    2   15 1
-    15    3   16 1
-    16    3   17 1
-    17    3   18 1
-    18    4   19 1
-    19    4   20 1
-    20    5   21 1
-    21    5   22 1
-    22    6   23 1
-    23    6   24 1
-    24    7   25 1
-    25    7   26 1
-    26    8   27 1
-    27    8   28 1
-    28    9   29 1
-    29    9   30 1
-    30   10   31 1
-    31   10   32 1
-    32   11   33 1
-    33   11   34 1
diff --git a/mol2files_sybyl/mobley_7378987.mol2 b/mol2files_sybyl/mobley_7378987.mol2
deleted file mode 100644
index f18d278c..00000000
--- a/mol2files_sybyl/mobley_7378987.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-caffeine
-   24    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          5.1110    0.7770   -0.9260 C.2       1 MOL         0.4437
-      2 C2          3.6440    2.3850   -1.2370 C.2       1 MOL        -0.3498
-      3 C3          3.0450    1.2360   -0.7980 C.2       1 MOL         0.4854
-      4 C4          2.9520    3.5990   -1.5260 C.2       1 MOL         0.7644
-      5 C5          0.8630    2.2900   -0.8430 C.2       1 MOL         0.8141
-      6 C6          6.0480    2.9530   -1.7320 C.3       1 MOL         0.0103
-      7 C7          1.0820   -0.0910   -0.1250 C.3       1 MOL         0.0904
-      8 C8          0.7180    4.6350   -1.5600 C.3       1 MOL         0.0794
-      9 N1          3.9560    0.2330   -0.6040 N.2       1 MOL        -0.6856
-     10 N2          4.9730    2.0840   -1.3170 N.pl3     1 MOL        -0.1493
-     11 N3          1.6740    1.1550   -0.5930 N.am      1 MOL        -0.4159
-     12 N4          1.5560    3.4680   -1.3040 N.am      1 MOL        -0.4837
-     13 O1          3.5080    4.6220   -1.9180 O.2       1 MOL        -0.6313
-     14 O2         -0.3620    2.2780   -0.6770 O.2       1 MOL        -0.6381
-     15 H1          6.0710    0.2800   -0.8980 H         1 MOL         0.0710
-     16 H2          6.1690    2.8480   -2.8130 H         1 MOL         0.0546
-     17 H3          5.8010    3.9870   -1.4730 H         1 MOL         0.1041
-     18 H4          6.9670    2.6640   -1.2130 H         1 MOL         0.0546
-     19 H5          1.0570   -0.1080    0.9680 H         1 MOL         0.0455
-     20 H6          1.6690   -0.9440   -0.4760 H         1 MOL         0.0634
-     21 H7          0.0600   -0.1900   -0.5020 H         1 MOL         0.0815
-     22 H8          0.3750    4.6310   -2.5980 H         1 MOL         0.0459
-     23 H9          1.2830    5.5530   -1.3790 H         1 MOL         0.0743
-     24 H10        -0.1550    4.6250   -0.9010 H         1 MOL         0.0714
-@<TRIPOS>BOND
-     1    1    9 2
-     2    1   10 1
-     3    2    3 2
-     4    2    4 1
-     5    2   10 1
-     6    3    9 1
-     7    3   11 1
-     8    4   12 am
-     9    4   13 2
-    10    5   11 am
-    11    5   12 am
-    12    5   14 2
-    13    6   10 1
-    14    7   11 1
-    15    8   12 1
-    16    1   15 1
-    17    6   16 1
-    18    6   17 1
-    19    6   18 1
-    20    7   19 1
-    21    7   20 1
-    22    7   21 1
-    23    8   22 1
-    24    8   23 1
-    25    8   24 1
diff --git a/mol2files_sybyl/mobley_7393673.mol2 b/mol2files_sybyl/mobley_7393673.mol2
deleted file mode 100644
index 87e172eb..00000000
--- a/mol2files_sybyl/mobley_7393673.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_p_methoxybenzoate
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0367
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0367
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.2007
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.2007
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.1735
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1596
-      7 C7          1.9049   -1.0684   -1.5591 C.2       1 MOL         0.6499
-      8 C8          0.7071   -0.3159    4.6645 C.3       1 MOL         0.1149
-      9 C9          3.1624   -1.7846   -3.4557 C.3       1 MOL         0.1322
-     10 O1          1.0178   -0.5954   -2.2817 O.2       1 MOL        -0.5487
-     11 O2          1.8310   -0.9388    4.0441 O.3       1 MOL        -0.3236
-     12 O3          3.0281   -1.6890   -2.0336 O.3       1 MOL        -0.4430
-     13 H1         -0.0058    0.0036    0.0093 H         1 MOL         0.1576
-     14 H2          3.7742   -2.0651    0.1078 H         1 MOL         0.1576
-     15 H3         -0.0368    0.0583    2.4748 H         1 MOL         0.1501
-     16 H4          3.7400   -2.0045    2.5730 H         1 MOL         0.1501
-     17 H5         -0.1110   -1.0358    4.7448 H         1 MOL         0.0475
-     18 H6          0.3921    0.5450    4.0695 H         1 MOL         0.0475
-     19 H7          0.9936    0.0197    5.6640 H         1 MOL         0.0475
-     20 H8          4.0563   -2.3638   -3.6998 H         1 MOL         0.0497
-     21 H9          3.2368   -0.7818   -3.8838 H         1 MOL         0.0497
-     22 H10         2.2824   -2.2881   -3.8628 H         1 MOL         0.0497
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   11 1
-     9    7   10 2
-    10    7   12 1
-    11    8   11 1
-    12    9   12 1
-    13    1   13 1
-    14    2   14 1
-    15    3   15 1
-    16    4   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22    9   22 1
diff --git a/mol2files_sybyl/mobley_7415647.mol2 b/mol2files_sybyl/mobley_7415647.mol2
deleted file mode 100644
index b7094b7e..00000000
--- a/mol2files_sybyl/mobley_7415647.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-NN_dimethyl_p_nitrobenzamide
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8445   -0.3264    0.5966 C.ar      1 MOL        -0.1053
-      2 C2          2.9578   -1.4948    0.6725 C.ar      1 MOL        -0.1053
-      3 C3          0.8407   -0.2429    1.9890 C.ar      1 MOL        -0.0765
-      4 C4          2.9539   -1.4113    2.0649 C.ar      1 MOL        -0.0765
-      5 C5          1.9030   -0.9523   -0.0616 C.ar      1 MOL        -0.0912
-      6 C6          1.8955   -0.7854    2.7231 C.ar      1 MOL        -0.1576
-      7 C7          1.9073   -1.0377   -1.5134 C.2       1 MOL         0.6635
-      8 C8          2.5646   -0.0244   -3.7094 C.3       1 MOL         0.0818
-      9 C9          3.1112    1.1633   -1.6144 C.3       1 MOL         0.0818
-     10 N1          1.8922   -0.6989    4.1402 N.pl3     1 MOL         0.3096
-     11 N2          2.5066   -0.0028   -2.2546 N.am      1 MOL        -0.4775
-     12 O1          1.3852   -2.0404   -2.0186 O.2       1 MOL        -0.5823
-     13 O2          0.9311   -0.1304    4.7127 O.3       1 MOL        -0.2006
-     14 O3          2.8503   -1.1937    4.7820 O.2       1 MOL        -0.2006
-     15 H1          0.0179    0.1007    0.0342 H         1 MOL         0.1599
-     16 H2          3.7867   -1.9858    0.1691 H         1 MOL         0.1599
-     17 H3          0.0092    0.2472    2.4892 H         1 MOL         0.1719
-     18 H4          3.7829   -1.8373    2.6249 H         1 MOL         0.1719
-     19 H5          3.5919    0.1728   -4.0225 H         1 MOL         0.0455
-     20 H6          1.8972    0.7469   -4.0999 H         1 MOL         0.0455
-     21 H7          2.2460   -1.0083   -4.0603 H         1 MOL         0.0455
-     22 H8          2.3449    1.6820   -1.0348 H         1 MOL         0.0455
-     23 H9          3.5091    1.8232   -2.3885 H         1 MOL         0.0455
-     24 H10         3.9169    0.8271   -0.9583 H         1 MOL         0.0455
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   10 1
-     9    7   11 am
-    10    7   12 2
-    11    8   11 1
-    12    9   11 1
-    13   10   13 1
-    14   10   14 2
-    15    1   15 1
-    16    2   16 1
-    17    3   17 1
-    18    4   18 1
-    19    8   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24    9   24 1
diff --git a/mol2files_sybyl/mobley_7417968.mol2 b/mol2files_sybyl/mobley_7417968.mol2
deleted file mode 100644
index f9b83797..00000000
--- a/mol2files_sybyl/mobley_7417968.mol2
+++ /dev/null
@@ -1,49 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_026
-   21    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -4.4000   -1.9110    0.3530 C.2       1 MOL         0.6341
-      2 C2         -3.6510   -2.5190   -0.7940 C.3       1 MOL        -0.1501
-      3 C3         -6.0370    3.6230   -1.8480 C.3       1 MOL        -0.0971
-      4 C4         -6.9450    2.6350   -1.1480 C.3       1 MOL         0.1314
-      5 C5         -6.0490   -0.3010    0.8790 C.3       1 MOL         0.1364
-      6 C6         -6.9520    0.7120    0.2020 C.3       1 MOL         0.1244
-      7 O1         -4.2410   -2.2320    1.5230 O.2       1 MOL        -0.5440
-      8 O2         -5.2640   -0.9660   -0.1170 O.3       1 MOL        -0.4439
-      9 O3         -6.1480    1.6700   -0.4750 O.3       1 MOL        -0.4246
-     10 H1         -4.1970   -3.3850   -1.1750 H         1 MOL         0.0757
-     11 H2         -2.6480   -2.8070   -0.4710 H         1 MOL         0.0757
-     12 H3         -3.5600   -1.7830   -1.5980 H         1 MOL         0.0757
-     13 H4         -5.3960    4.1410   -1.1290 H         1 MOL         0.0460
-     14 H5         -5.4050    3.1140   -2.5830 H         1 MOL         0.0460
-     15 H6         -6.6250    4.3670   -2.3960 H         1 MOL         0.0460
-     16 H7         -7.5840    2.1210   -1.8730 H         1 MOL         0.0252
-     17 H8         -7.5750    3.1450   -0.4140 H         1 MOL         0.0252
-     18 H9         -6.6330   -1.0570    1.4120 H         1 MOL         0.0677
-     19 H10        -5.3680    0.1970    1.5750 H         1 MOL         0.0677
-     20 H11        -7.5690    1.2410    0.9350 H         1 MOL         0.0427
-     21 H12        -7.5940    0.2200   -0.5340 H         1 MOL         0.0427
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    7 2
-     3    1    8 1
-     4    3    4 1
-     5    4    9 1
-     6    5    6 1
-     7    5    8 1
-     8    6    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
-    20    6   21 1
diff --git a/mol2files_sybyl/mobley_7455579.mol2 b/mol2files_sybyl/mobley_7455579.mol2
deleted file mode 100644
index 0718749f..00000000
--- a/mol2files_sybyl/mobley_7455579.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-isobutyl_formate
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.9182    2.5363    2.0759 C.2       1 MOL         0.6284
-      2 C2          0.9983   -0.3578   -0.2742 C.3       1 MOL        -0.0879
-      3 C3          1.1578    1.1798   -2.2511 C.3       1 MOL        -0.0879
-      4 C4          1.9991    1.9493   -0.0132 C.3       1 MOL         0.1353
-      5 C5          1.8182    0.7470   -0.9439 C.3       1 MOL        -0.0793
-      6 O1          2.5915    3.7100    1.9939 O.2       1 MOL        -0.5347
-      7 O2          2.6930    1.5517    1.1621 O.3       1 MOL        -0.4448
-      8 H1          3.4579    2.1074    2.9343 H         1 MOL         0.0741
-      9 H2          0.8775   -1.2129   -0.9479 H         1 MOL         0.0374
-     10 H3          0.0000   -0.0000    0.0000 H         1 MOL         0.0374
-     11 H4          1.4902   -0.7202    0.6344 H         1 MOL         0.0374
-     12 H5          1.0535    0.3304   -2.9344 H         1 MOL         0.0374
-     13 H6          1.7593    1.9426   -2.7566 H         1 MOL         0.0374
-     14 H7          0.1602    1.5965   -2.0744 H         1 MOL         0.0374
-     15 H8          2.5871    2.7313   -0.5051 H         1 MOL         0.0571
-     16 H9          1.0318    2.3718    0.2794 H         1 MOL         0.0571
-     17 H10         2.8075    0.3294   -1.1709 H         1 MOL         0.0586
-@<TRIPOS>BOND
-     1    1    6 2
-     2    1    7 1
-     3    2    5 1
-     4    3    5 1
-     5    4    5 1
-     6    4    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
diff --git a/mol2files_sybyl/mobley_7463408.mol2 b/mol2files_sybyl/mobley_7463408.mol2
deleted file mode 100644
index 5a858863..00000000
--- a/mol2files_sybyl/mobley_7463408.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08048_AM1BCC_v1_0
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8268   -1.0097   -0.1200 C.ar      1 MOL        -0.1513
-      2 C2          0.7657   -0.4435    0.5967 C.ar      1 MOL        -0.0905
-      3 C3          2.8796   -1.6470    1.9488 C.ar      1 MOL        -0.1831
-      4 C4          2.8919   -1.6159    0.5484 C.ar      1 MOL         0.0864
-      5 C5          0.7582   -0.4772    1.9915 C.ar      1 MOL        -0.0136
-      6 C6          1.8196   -1.0814    2.6693 C.ar      1 MOL         0.0480
-      7 C7          4.2263   -2.2982   -1.4643 C.2       1 MOL         0.6617
-      8 C8          5.8179   -3.1293   -3.2458 C.3       1 MOL        -0.0852
-      9 C9          5.5368   -3.0126   -1.7580 C.3       1 MOL        -0.1483
-     10 N1          3.9961   -2.2080   -0.0993 N.am      1 MOL        -0.4764
-     11 O1          3.4992   -1.8723   -2.3533 O.2       1 MOL        -0.5772
-     12 Cl1        -0.5815    0.2400    2.8110 Cl        1 MOL        -0.0711
-     13 Cl2         1.8891   -1.1659    4.3946 Cl        1 MOL        -0.0723
-     14 H1          1.7863   -0.9574   -1.2044 H         1 MOL         0.1822
-     15 H2         -0.0524    0.0228    0.0519 H         1 MOL         0.1543
-     16 H3          3.6963   -2.1127    2.4950 H         1 MOL         0.1463
-     17 H4          5.0247   -3.6885   -3.7530 H         1 MOL         0.0486
-     18 H5          6.7654   -3.6500   -3.4150 H         1 MOL         0.0486
-     19 H6          5.8827   -2.1407   -3.7124 H         1 MOL         0.0486
-     20 H7          6.3505   -2.4584   -1.2767 H         1 MOL         0.0637
-     21 H8          5.4925   -4.0148   -1.3168 H         1 MOL         0.0637
-     22 H9          4.7030   -2.6137    0.5022 H         1 MOL         0.3170
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    4 ar
-     5    3    6 ar
-     6    4   10 1
-     7    5    6 ar
-     8    5   12 1
-     9    6   13 1
-    10    7    9 1
-    11    7   10 am
-    12    7   11 2
-    13    8    9 1
-    14    1   14 1
-    15    2   15 1
-    16    3   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22   10   22 1
diff --git a/mol2files_sybyl/mobley_7463799.mol2 b/mol2files_sybyl/mobley_7463799.mol2
deleted file mode 100644
index bb4146c6..00000000
--- a/mol2files_sybyl/mobley_7463799.mol2
+++ /dev/null
@@ -1,52 +0,0 @@
-@<TRIPOS>MOLECULE
-3_phenylpropanol
-   22    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1314
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1276
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1276
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1282
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1282
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0731
-      7 C7          1.8328   -0.9437    4.1709 C.3       1 MOL        -0.0446
-      8 C8          2.5091    0.3130    4.7323 C.3       1 MOL        -0.1057
-      9 C9          2.5328    0.3200    6.2543 C.3       1 MOL         0.1313
-     10 O1          3.1585    1.5158    6.6987 O.3       1 MOL        -0.6017
-     11 H1          1.8979   -1.0612   -1.1948 H         1 MOL         0.1312
-     12 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1313
-     13 H3          3.7655   -2.0682    0.0906 H         1 MOL         0.1313
-     14 H4         -0.0347    0.0567    2.4718 H         1 MOL         0.1321
-     15 H5          3.7404   -2.0171    2.5631 H         1 MOL         0.1321
-     16 H6          2.3300   -1.8406    4.5768 H         1 MOL         0.0503
-     17 H7          0.7947   -0.9977    4.5393 H         1 MOL         0.0503
-     18 H8          1.9947    1.2140    4.3733 H         1 MOL         0.0498
-     19 H9          3.5363    0.3929    4.3535 H         1 MOL         0.0498
-     20 H10         1.5168    0.2865    6.6610 H         1 MOL         0.0391
-     21 H11         3.0994   -0.5336    6.6399 H         1 MOL         0.0391
-     22 H12         3.0585    2.1666    5.9851 H         1 MOL         0.4001
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 1
-     9    8    9 1
-    10    9   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    5   15 1
-    16    7   16 1
-    17    7   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
-    22   10   22 1
diff --git a/mol2files_sybyl/mobley_7497999.mol2 b/mol2files_sybyl/mobley_7497999.mol2
deleted file mode 100644
index 71582153..00000000
--- a/mol2files_sybyl/mobley_7497999.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-acetophenone
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1010
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1453
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1453
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0821
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0821
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1766
-      7 C7          1.8333   -0.9446    4.1336 C.2       1 MOL         0.5723
-      8 C8          0.6701   -0.2934    4.8742 C.3       1 MOL        -0.1938
-      9 O1          2.7573   -1.4429    4.8071 O.2       1 MOL        -0.5348
-     10 H1          1.8975   -1.0613   -1.1948 H         1 MOL         0.1347
-     11 H2          0.0001    0.0000   -0.0000 H         1 MOL         0.1366
-     12 H3          3.7651   -2.0690    0.0906 H         1 MOL         0.1366
-     13 H4         -0.0358    0.0574    2.4697 H         1 MOL         0.1451
-     14 H5          3.7417   -2.0179    2.5610 H         1 MOL         0.1451
-     15 H6         -0.2577   -0.8227    4.6424 H         1 MOL         0.0636
-     16 H7          0.5996    0.7616    4.5971 H         1 MOL         0.0636
-     17 H8          0.8298   -0.3477    5.9557 H         1 MOL         0.0636
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 1
-     9    7    9 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    8   15 1
-    16    8   16 1
-    17    8   17 1
diff --git a/mol2files_sybyl/mobley_755351.mol2 b/mol2files_sybyl/mobley_755351.mol2
deleted file mode 100644
index 5f98916c..00000000
--- a/mol2files_sybyl/mobley_755351.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-3_methoxyaniline
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0617
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.2271
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.2228
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.2475
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL         0.1771
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.1604
-      7 C7          0.7851   -0.0361    4.6625 C.3       1 MOL         0.1183
-      8 N1          4.0476   -2.1452    0.0029 N.pl3     1 MOL        -0.8287
-      9 O1          1.9069   -0.6803    4.0606 O.3       1 MOL        -0.3304
-     10 H1         -0.0004   -0.0005    0.0001 H         1 MOL         0.1305
-     11 H2          1.8867   -1.0956   -1.1605 H         1 MOL         0.1321
-     12 H3          0.0012    0.2001    2.4676 H         1 MOL         0.1423
-     13 H4          3.8022   -1.8022    2.6323 H         1 MOL         0.1423
-     14 H5         -0.0014   -0.7714    4.8490 H         1 MOL         0.0425
-     15 H6          0.4148    0.7487    3.9981 H         1 MOL         0.0425
-     16 H7          1.0970    0.4089    5.6103 H         1 MOL         0.0425
-     17 H8          3.8609   -2.7663   -0.7581 H         1 MOL         0.3939
-     18 H9          4.9723   -2.0315    0.3661 H         1 MOL         0.3939
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    8 1
-     8    6    9 1
-     9    7    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
diff --git a/mol2files_sybyl/mobley_7578802.mol2 b/mol2files_sybyl/mobley_7578802.mol2
deleted file mode 100644
index 002e1e7b..00000000
--- a/mol2files_sybyl/mobley_7578802.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-tribromomethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0000    0.0000    0.0000 C.3       1 MOL         0.0556
-      2 Br1         0.2845   -1.9157    0.1694 Br        1 MOL        -0.0623
-      3 Br2        -0.0015    0.8965    1.7251 Br        1 MOL        -0.0623
-      4 Br3         1.2430    0.8181   -1.2511 Br        1 MOL        -0.0623
-      5 H1         -0.9993    0.1313   -0.4216 H         1 MOL         0.1313
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_7599023.mol2 b/mol2files_sybyl/mobley_7599023.mol2
deleted file mode 100644
index 10ee0707..00000000
--- a/mol2files_sybyl/mobley_7599023.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-bromobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1172
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1302
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1302
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1035
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1035
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0264
-      7 Br1         1.8282   -0.9349    4.5691 Br        1 MOL        -0.0911
-      8 H1          1.8979   -1.0610   -1.1947 H         1 MOL         0.1356
-      9 H2          0.0001    0.0000   -0.0001 H         1 MOL         0.1373
-     10 H3          3.7658   -2.0678    0.0907 H         1 MOL         0.1373
-     11 H4         -0.0377    0.0585    2.4652 H         1 MOL         0.1460
-     12 H5          3.7441   -2.0185    2.5565 H         1 MOL         0.1460
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
diff --git a/mol2files_sybyl/mobley_7608462.mol2 b/mol2files_sybyl/mobley_7608462.mol2
deleted file mode 100644
index cf5cdc01..00000000
--- a/mol2files_sybyl/mobley_7608462.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-chlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1294
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1217
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1217
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1245
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1245
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.0173
-      7 Cl1         1.8302   -0.9386    4.4007 Cl        1 MOL        -0.0974
-      8 H1          1.8979   -1.0610   -1.1947 H         1 MOL         0.1353
-      9 H2          0.0001    0.0000   -0.0001 H         1 MOL         0.1367
-     10 H3          3.7658   -2.0678    0.0907 H         1 MOL         0.1367
-     11 H4         -0.0373    0.0583    2.4666 H         1 MOL         0.1465
-     12 H5          3.7436   -2.0183    2.5579 H         1 MOL         0.1465
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
diff --git a/mol2files_sybyl/mobley_766666.mol2 b/mol2files_sybyl/mobley_766666.mol2
deleted file mode 100644
index ea5b8982..00000000
--- a/mol2files_sybyl/mobley_766666.mol2
+++ /dev/null
@@ -1,19 +0,0 @@
-@<TRIPOS>MOLECULE
-trichloroethene
-    6     5     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0000   -0.0000    0.0000 C.2       1 MOL        -0.0691
-      2 C2          0.4837   -0.6804   -1.0427 C.2       1 MOL         0.0617
-      3 Cl1        -0.5674    1.6177   -0.0394 Cl        1 MOL        -0.0653
-      4 Cl2         1.0400   -2.3115   -0.9348 Cl        1 MOL        -0.0509
-      5 Cl3         0.5723    0.0808   -2.5942 Cl        1 MOL        -0.0509
-      6 H1         -0.0829   -0.4152    0.9968 H         1 MOL         0.1745
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    2    5 1
-     5    1    6 1
diff --git a/mol2files_sybyl/mobley_7676709.mol2 b/mol2files_sybyl/mobley_7676709.mol2
deleted file mode 100644
index 2a18c8d4..00000000
--- a/mol2files_sybyl/mobley_7676709.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_015
-   27    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0940    0.6060   -0.2990 C.2       1 MOL        -0.2612
-      2 C2          0.4520    0.1760   -1.3970 C.2       1 MOL        -0.0434
-      3 C3          0.5050    0.4140    1.0510 C.2       1 MOL         0.5693
-      4 C4         -0.8540   -0.5730   -1.3420 C.3       1 MOL        -0.0612
-      5 C5         -1.1360   -1.1690    0.0360 C.3       1 MOL        -0.0704
-      6 C6         -0.9130   -0.1390    1.1420 C.3       1 MOL        -0.1557
-      7 C7          1.0070    0.4220   -2.7700 C.3       1 MOL        -0.0729
-      8 C8         -2.6760   -0.8230    2.7940 C.3       1 MOL        -0.0901
-      9 C9         -0.5530   -2.1500    2.6020 C.3       1 MOL        -0.0901
-     10 C10        -1.1760   -0.7580    2.5120 C.3       1 MOL        -0.0617
-     11 O1          1.1470    0.7650    2.0390 O.2       1 MOL        -0.5361
-     12 H1          2.0420    1.1290   -0.3550 H         1 MOL         0.1480
-     13 H2         -1.6640    0.1090   -1.6270 H         1 MOL         0.0572
-     14 H3         -0.8470   -1.3900   -2.0740 H         1 MOL         0.0572
-     15 H4         -2.1650   -1.5450    0.0650 H         1 MOL         0.0527
-     16 H5         -0.4770   -2.0340    0.1930 H         1 MOL         0.0527
-     17 H6         -1.5980    0.7080    1.0040 H         1 MOL         0.0717
-     18 H7          1.6530   -0.4050   -3.0530 H         1 MOL         0.0507
-     19 H8          1.5780    1.3480   -2.7690 H         1 MOL         0.0507
-     20 H9          0.1890    0.5080   -3.4810 H         1 MOL         0.0507
-     21 H10        -3.1930   -1.4490    2.0580 H         1 MOL         0.0350
-     22 H11        -3.1210    0.1770    2.7600 H         1 MOL         0.0350
-     23 H12        -2.8670   -1.2410    3.7880 H         1 MOL         0.0350
-     24 H13        -0.9850   -2.8280    1.8580 H         1 MOL         0.0350
-     25 H14        -0.7150   -2.5860    3.5930 H         1 MOL         0.0350
-     26 H15         0.5280   -2.1030    2.4300 H         1 MOL         0.0350
-     27 H16        -0.7100   -0.1220    3.2750 H         1 MOL         0.0717
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    2    7 1
-     5    3    6 1
-     6    3   11 2
-     7    4    5 1
-     8    5    6 1
-     9    6   10 1
-    10    8   10 1
-    11    9   10 1
-    12    1   12 1
-    13    4   13 1
-    14    4   14 1
-    15    5   15 1
-    16    5   16 1
-    17    6   17 1
-    18    7   18 1
-    19    7   19 1
-    20    7   20 1
-    21    8   21 1
-    22    8   22 1
-    23    8   23 1
-    24    9   24 1
-    25    9   25 1
-    26    9   26 1
-    27   10   27 1
diff --git a/mol2files_sybyl/mobley_7688753.mol2 b/mol2files_sybyl/mobley_7688753.mol2
deleted file mode 100644
index 44200c46..00000000
--- a/mol2files_sybyl/mobley_7688753.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-3_hydroxybenzaldehyde
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.1058
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1158
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.1840
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1062
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL        -0.1634
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.1109
-      7 C7          4.0810   -2.1648   -0.0178 C.2       1 MOL         0.5714
-      8 O1          4.1376   -2.2944   -1.2438 O.2       1 MOL        -0.5198
-      9 O2          1.9072   -0.6793    4.0605 O.3       1 MOL        -0.4957
-     10 H1         -0.0004   -0.0010   -0.0000 H         1 MOL         0.1391
-     11 H2          1.8875   -1.0945   -1.1608 H         1 MOL         0.1467
-     12 H3          0.0018    0.2017    2.4672 H         1 MOL         0.1373
-     13 H4          3.8022   -1.8019    2.6325 H         1 MOL         0.1626
-     14 H5          4.9100   -2.5530    0.6131 H         1 MOL         0.0011
-     15 H6          1.2270   -0.0335    4.3255 H         1 MOL         0.4215
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    9 1
-     9    7    8 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    9   15 1
diff --git a/mol2files_sybyl/mobley_7690440.mol2 b/mol2files_sybyl/mobley_7690440.mol2
deleted file mode 100644
index 9fb99aae..00000000
--- a/mol2files_sybyl/mobley_7690440.mol2
+++ /dev/null
@@ -1,27 +0,0 @@
-@<TRIPOS>MOLECULE
-dimethyl_disulfide@0
-   10     9     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.1957   -1.3967    0.8958 C.3       1 MOL        -0.0471
-      2 C2          2.3380   -3.1018    2.8900 C.3       1 MOL        -0.0471
-      3 S1          1.5430   -0.9086    0.9995 S.3       1 MOL        -0.0950
-      4 S2          1.9797   -1.3303    2.9644 S.3       1 MOL        -0.0950
-      5 H1         -0.3117   -2.4646    1.0988 H         1 MOL         0.0474
-      6 H2         -0.5600   -1.2001   -0.1163 H         1 MOL         0.0474
-      7 H3         -0.8016   -0.8159    1.5964 H         1 MOL         0.0474
-      8 H4          1.4596   -3.6618    2.5587 H         1 MOL         0.0474
-      9 H5          2.6087   -3.4517    3.8901 H         1 MOL         0.0474
-     10 H6          3.1794   -3.2970    2.2198 H         1 MOL         0.0474
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    5 1
-     3    1    6 1
-     4    1    7 1
-     5    2    4 1
-     6    2    8 1
-     7    2    9 1
-     8    2   10 1
-     9    3    4 1
diff --git a/mol2files_sybyl/mobley_7708038.mol2 b/mol2files_sybyl/mobley_7708038.mol2
deleted file mode 100644
index 2fd47eeb..00000000
--- a/mol2files_sybyl/mobley_7708038.mol2
+++ /dev/null
@@ -1,29 +0,0 @@
-@<TRIPOS>MOLECULE
-1_bromopropane
-   11    10     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5853   -0.6392    0.6688 C.3       1 MOL        -0.0947
-      2 C2         -0.0407   -0.5870    2.0871 C.3       1 MOL        -0.0782
-      3 C3          1.3992   -1.0649    2.1404 C.3       1 MOL        -0.0058
-      4 Br1         2.0720   -0.9284    3.9620 Br        1 MOL        -0.1817
-      5 H1         -1.6231   -0.2922    0.6480 H         1 MOL         0.0384
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0384
-      7 H3         -0.5610   -1.6611    0.2768 H         1 MOL         0.0384
-      8 H4         -0.6711   -1.2066    2.7365 H         1 MOL         0.0522
-      9 H5         -0.1142    0.4411    2.4619 H         1 MOL         0.0522
-     10 H6          2.0575   -0.4531    1.5175 H         1 MOL         0.0704
-     11 H7          1.4935   -2.1149    1.8502 H         1 MOL         0.0704
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    3   10 1
-    10    3   11 1
diff --git a/mol2files_sybyl/mobley_7732703.mol2 b/mol2files_sybyl/mobley_7732703.mol2
deleted file mode 100644
index 8275abc4..00000000
--- a/mol2files_sybyl/mobley_7732703.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-bromotrifluoromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.1807   -0.6363    0.1782 C.3       1 MOL         0.7305
-      2 F1          0.0000    0.0000   -0.0000 F         1 MOL        -0.2083
-      3 F2         -0.9305   -1.9658    0.1893 F         1 MOL        -0.2083
-      4 F3         -1.9526   -0.3750   -0.9019 F         1 MOL        -0.2083
-      5 Br1        -2.0407   -0.0726    1.8059 Br        1 MOL        -0.1055
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_7735340.mol2 b/mol2files_sybyl/mobley_7735340.mol2
deleted file mode 100644
index 3aca7195..00000000
--- a/mol2files_sybyl/mobley_7735340.mol2
+++ /dev/null
@@ -1,26 +0,0 @@
-@<TRIPOS>MOLECULE
-imidazole
-    9     9     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.0280   -0.7312   -0.6604 C.2       1 MOL         0.2912
-      2 C2          0.6793   -0.7426   -0.3926 C.2       1 MOL        -0.2617
-      3 C3          1.3580   -2.6792   -1.1960 C.2       1 MOL         0.3815
-      4 N1          2.4441   -1.9395   -1.1608 N.2       1 MOL        -0.6672
-      5 N2          0.2641   -1.9971   -0.7406 N.pl3     1 MOL        -0.3200
-      6 H1          2.7205    0.0855   -0.5180 H         1 MOL         0.0422
-      7 H2          0.0001   -0.0001    0.0003 H         1 MOL         0.1761
-      8 H3          1.2957   -3.7032   -1.5359 H         1 MOL         0.0598
-      9 H4         -0.6791   -2.3557   -0.6736 H         1 MOL         0.2982
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    4 1
-     3    2    5 1
-     4    3    4 2
-     5    3    5 1
-     6    1    6 1
-     7    2    7 1
-     8    3    8 1
-     9    5    9 1
diff --git a/mol2files_sybyl/mobley_7754849.mol2 b/mol2files_sybyl/mobley_7754849.mol2
deleted file mode 100644
index 6707639c..00000000
--- a/mol2files_sybyl/mobley_7754849.mol2
+++ /dev/null
@@ -1,89 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08031_AM1BCC_v1_0
-   41    40     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.1669    0.3570    1.5408 C.3       1 MOL        -0.1129
-      2 C2          5.3353   -2.5703   -3.2055 C.3       1 MOL        -0.1129
-      3 C3         -1.1850   -2.5904   -9.0761 C.3       1 MOL        -0.1129
-      4 C4         -6.0993   -0.8068   -5.9278 C.3       1 MOL        -0.1129
-      5 C5          0.8852   -0.8642    0.6893 C.3       1 MOL         0.1479
-      6 C6          3.9838   -3.0688   -2.7373 C.3       1 MOL         0.1479
-      7 C7         -1.3299   -3.0333   -7.6347 C.3       1 MOL         0.1479
-      8 C8         -5.0644   -1.9088   -5.8319 C.3       1 MOL         0.1479
-      9 C9         -0.1418   -1.7589   -3.5324 C.3       1 MOL         0.3199
-     10 O1          2.0697   -1.2066   -0.0131 O.3       1 MOL        -0.4849
-     11 O2          3.5538   -2.2556   -1.6569 O.3       1 MOL        -0.4849
-     12 O3         -2.4080   -2.3191   -7.0513 O.3       1 MOL        -0.4849
-     13 O4         -3.8761   -1.3637   -5.2826 O.3       1 MOL        -0.4849
-     14 P1          1.9598   -2.1012   -1.3671 P.3       1 MOL         0.8457
-     15 P2         -2.4749   -2.1762   -5.4332 P.3       1 MOL         0.8457
-     16 S1          1.0822   -3.8169   -1.0682 S.2       1 MOL        -0.4161
-     17 S2         -2.5906   -3.8942   -4.5221 S.2       1 MOL        -0.4161
-     18 S3          1.2357   -0.8085   -2.8613 S.3       1 MOL        -0.4236
-     19 S4         -0.9590   -0.8386   -4.8507 S.3       1 MOL        -0.4236
-     20 H1          1.9855    0.1588    2.2407 H         1 MOL         0.0558
-     21 H2          1.4797    1.1998    0.9156 H         1 MOL         0.0558
-     22 H3          0.2796    0.6496    2.1090 H         1 MOL         0.0558
-     23 H4          5.2663   -1.5293   -3.5370 H         1 MOL         0.0558
-     24 H5          6.0621   -2.5964   -2.3869 H         1 MOL         0.0558
-     25 H6          5.7116   -3.1796   -4.0319 H         1 MOL         0.0558
-     26 H7         -2.1118   -2.7709   -9.6306 H         1 MOL         0.0558
-     27 H8         -0.9860   -1.5148   -9.1301 H         1 MOL         0.0558
-     28 H9         -0.3685   -3.1257   -9.5689 H         1 MOL         0.0558
-     29 H10        -6.2976   -0.3766   -4.9405 H         1 MOL         0.0558
-     30 H11        -5.7362    0.0078   -6.5627 H         1 MOL         0.0558
-     31 H12        -7.0372   -1.1867   -6.3425 H         1 MOL         0.0558
-     32 H13         0.0715   -0.6511   -0.0106 H         1 MOL         0.0759
-     33 H14         0.5935   -1.7036    1.3274 H         1 MOL         0.0759
-     34 H15         4.0662   -4.1033   -2.3909 H         1 MOL         0.0759
-     35 H16         3.2662   -3.0282   -3.5624 H         1 MOL         0.0759
-     36 H17        -0.4005   -2.8412   -7.0903 H         1 MOL         0.0759
-     37 H18        -1.5484   -4.1046   -7.5939 H         1 MOL         0.0759
-     38 H19        -4.8731   -2.3277   -6.8239 H         1 MOL         0.0759
-     39 H20        -5.4282   -2.7051   -5.1752 H         1 MOL         0.0759
-     40 H21        -0.8627   -1.9704   -2.7387 H         1 MOL         0.0957
-     41 H22         0.2330   -2.7051   -3.9282 H         1 MOL         0.0957
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    6 1
-     3    3    7 1
-     4    4    8 1
-     5    5   10 1
-     6    6   11 1
-     7    7   12 1
-     8    8   13 1
-     9    9   18 1
-    10    9   19 1
-    11   10   14 1
-    12   11   14 1
-    13   12   15 1
-    14   13   15 1
-    15   14   16 2
-    16   14   18 1
-    17   15   17 2
-    18   15   19 1
-    19    1   20 1
-    20    1   21 1
-    21    1   22 1
-    22    2   23 1
-    23    2   24 1
-    24    2   25 1
-    25    3   26 1
-    26    3   27 1
-    27    3   28 1
-    28    4   29 1
-    29    4   30 1
-    30    4   31 1
-    31    5   32 1
-    32    5   33 1
-    33    6   34 1
-    34    6   35 1
-    35    7   36 1
-    36    7   37 1
-    37    8   38 1
-    38    8   39 1
-    39    9   40 1
-    40    9   41 1
diff --git a/mol2files_sybyl/mobley_7768165.mol2 b/mol2files_sybyl/mobley_7768165.mol2
deleted file mode 100644
index 05928df5..00000000
--- a/mol2files_sybyl/mobley_7768165.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-1_bromo_2_chloroethane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.6105   -0.7416    0.5250 C.3       1 MOL         0.0344
-      2 C2          1.1169   -1.8117   -0.4165 C.3       1 MOL        -0.0268
-      3 Cl1        -0.3995   -1.4721    1.7931 Cl        1 MOL        -0.1781
-      4 Br1         2.1691   -0.9870   -1.8325 Br        1 MOL        -0.1539
-      5 H1          1.4347   -0.2164    1.0180 H         1 MOL         0.0769
-      6 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0769
-      7 H3          0.3023   -2.3501   -0.9088 H         1 MOL         0.0853
-      8 H4          1.7767   -2.5258    0.0842 H         1 MOL         0.0853
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    1    5 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
diff --git a/mol2files_sybyl/mobley_7769613.mol2 b/mol2files_sybyl/mobley_7769613.mol2
deleted file mode 100644
index 8fca00a3..00000000
--- a/mol2files_sybyl/mobley_7769613.mol2
+++ /dev/null
@@ -1,35 +0,0 @@
-@<TRIPOS>MOLECULE
-2_bromo_2_methylpropane
-   14    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7479    0.2211   -0.7704 C.3       1 MOL        -0.0908
-      2 C2         -0.9009    1.6387   -2.0419 C.3       1 MOL        -0.0908
-      3 C3          1.5698    1.8966   -2.4623 C.3       1 MOL        -0.0908
-      4 C4          0.4950    1.5771   -1.4256 C.3       1 MOL         0.0518
-      5 Br1         0.5911    2.9536   -0.0157 Br        1 MOL        -0.2063
-      6 H1          1.7334    0.1828   -0.2916 H         1 MOL         0.0474
-      7 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0474
-      8 H3          0.7084   -0.5847   -1.5119 H         1 MOL         0.0474
-      9 H4         -1.6801    1.4492   -1.2945 H         1 MOL         0.0474
-     10 H5         -1.1031    2.6209   -2.4844 H         1 MOL         0.0474
-     11 H6         -1.0120    0.8895   -2.8338 H         1 MOL         0.0474
-     12 H7          2.5717    1.8935   -2.0176 H         1 MOL         0.0474
-     13 H8          1.4139    2.8835   -2.9134 H         1 MOL         0.0474
-     14 H9          1.5639    1.1578   -3.2715 H         1 MOL         0.0474
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    4 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
diff --git a/mol2files_sybyl/mobley_7774695.mol2 b/mol2files_sybyl/mobley_7774695.mol2
deleted file mode 100644
index 9ba71b70..00000000
--- a/mol2files_sybyl/mobley_7774695.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-N_methylaniline
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1893
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.0837
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.0837
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.2120
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.2120
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL         0.1995
-      7 C7          3.0248   -0.9059    4.8805 C.3       1 MOL         0.2228
-      8 N1          1.8337   -0.9465    4.0899 N.pl3     1 MOL        -0.8060
-      9 H1          1.8974   -1.0609   -1.1947 H         1 MOL         0.1292
-     10 H2          0.0001   -0.0003   -0.0006 H         1 MOL         0.1262
-     11 H3          3.7655   -2.0684    0.0912 H         1 MOL         0.1262
-     12 H4         -0.0360    0.0562    2.4705 H         1 MOL         0.1285
-     13 H5          3.7416   -2.0175    2.5613 H         1 MOL         0.1285
-     14 H6          3.9041   -0.8588    4.2329 H         1 MOL         0.0312
-     15 H7          3.0948   -1.8009    5.5047 H         1 MOL         0.0312
-     16 H8          3.0179   -0.0258    5.5293 H         1 MOL         0.0312
-     17 H9          0.9347   -0.9560    4.5337 H         1 MOL         0.4318
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
diff --git a/mol2files_sybyl/mobley_778352.mol2 b/mol2files_sybyl/mobley_778352.mol2
deleted file mode 100644
index ca0c3fa0..00000000
--- a/mol2files_sybyl/mobley_778352.mol2
+++ /dev/null
@@ -1,37 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylbut_2_ene
-   15    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.9771    0.8548    0.3324 C.2       1 MOL        -0.1743
-      2 C2          2.5864   -0.1480    0.9925 C.2       1 MOL        -0.1221
-      3 C3          0.5798    0.9034   -0.1954 C.3       1 MOL        -0.0562
-      4 C4          4.0017   -0.1277    1.4967 C.3       1 MOL        -0.0554
-      5 C5          1.8453   -1.4265    1.2843 C.3       1 MOL        -0.0554
-      6 H1          2.5484    1.7628    0.1428 H         1 MOL         0.1148
-      7 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0387
-      8 H3          0.0465    1.7456    0.2568 H         1 MOL         0.0387
-      9 H4          0.6021    1.0587   -1.2788 H         1 MOL         0.0387
-     10 H5          4.5303    0.8036    1.2862 H         1 MOL         0.0387
-     11 H6          4.0150   -0.2708    2.5824 H         1 MOL         0.0387
-     12 H7          4.5754   -0.9392    1.0364 H         1 MOL         0.0387
-     13 H8          2.3567   -2.2756    0.8189 H         1 MOL         0.0387
-     14 H9          1.7974   -1.5986    2.3647 H         1 MOL         0.0387
-     15 H10         0.8179   -1.4102    0.9055 H         1 MOL         0.0387
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    2    5 1
-     5    1    6 1
-     6    3    7 1
-     7    3    8 1
-     8    3    9 1
-     9    4   10 1
-    10    4   11 1
-    11    4   12 1
-    12    5   13 1
-    13    5   14 1
-    14    5   15 1
diff --git a/mol2files_sybyl/mobley_7794077.mol2 b/mol2files_sybyl/mobley_7794077.mol2
deleted file mode 100644
index 945068e0..00000000
--- a/mol2files_sybyl/mobley_7794077.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-5-trifluoromethyluracil
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.1620    1.5070    2.5830 C.2       1 MOL         0.1221
-      2 C2          0.7830    0.3890    1.9520 C.2       1 MOL        -0.3769
-      3 C3          1.5360   -0.8690    2.2310 C.2       1 MOL         0.7360
-      4 C4          2.9650    0.4330    3.7940 C.2       1 MOL         0.8049
-      5 C5         -0.3530    0.3290    0.9830 C.3       1 MOL         0.7232
-      6 N1          2.2040    1.5450    3.4680 N.am      1 MOL        -0.4611
-      7 N2          2.5780   -0.7390    3.1410 N.am      1 MOL        -0.5806
-      8 O1          1.2400   -1.9280    1.6850 O.2       1 MOL        -0.5756
-      9 O2          3.9030    0.4730    4.5900 O.2       1 MOL        -0.6142
-     10 F1         -0.9310    1.5400    0.8370 F         1 MOL        -0.2498
-     11 F2          0.0660   -0.0760   -0.2350 F         1 MOL        -0.2197
-     12 F3         -1.3050   -0.5340    1.3970 F         1 MOL        -0.2196
-     13 H1          0.6610    2.4560    2.4290 H         1 MOL         0.1847
-     14 H2          2.4250    2.4360    3.9020 H         1 MOL         0.3639
-     15 H3          3.1100   -1.5790    3.3520 H         1 MOL         0.3628
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    6 1
-     3    2    3 1
-     4    2    5 1
-     5    3    7 am
-     6    3    8 2
-     7    4    6 am
-     8    4    7 am
-     9    4    9 2
-    10    5   10 1
-    11    5   11 1
-    12    5   12 1
-    13    1   13 1
-    14    6   14 1
-    15    7   15 1
diff --git a/mol2files_sybyl/mobley_7814642.mol2 b/mol2files_sybyl/mobley_7814642.mol2
deleted file mode 100644
index 968696a2..00000000
--- a/mol2files_sybyl/mobley_7814642.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-124_trichlorobenzene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8743   -1.0531   -0.1334 C.ar      1 MOL        -0.1170
-      2 C2          0.8060   -0.4743    0.5520 C.ar      1 MOL        -0.1094
-      3 C3          2.8764   -1.6932    1.9697 C.ar      1 MOL        -0.1145
-      4 C4          2.9095   -1.6626    0.5756 C.ar      1 MOL         0.0227
-      5 C5          0.7731   -0.5047    1.9461 C.ar      1 MOL         0.0154
-      6 C6          1.8083   -1.1142    2.6550 C.ar      1 MOL         0.0245
-      7 Cl1         4.2270   -2.3764   -0.2709 Cl        1 MOL        -0.0778
-      8 Cl2        -0.5771    0.2297    2.7372 Cl        1 MOL        -0.0621
-      9 Cl3         1.8238   -1.1844    4.3824 Cl        1 MOL        -0.0603
-     10 H1          1.8867   -1.0218   -1.2198 H         1 MOL         0.1559
-     11 H2          0.0078   -0.0037   -0.0165 H         1 MOL         0.1567
-     12 H3          3.6855   -2.1694    2.5198 H         1 MOL         0.1659
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    4 ar
-     5    3    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
diff --git a/mol2files_sybyl/mobley_7829570.mol2 b/mol2files_sybyl/mobley_7829570.mol2
deleted file mode 100644
index fc8ab523..00000000
--- a/mol2files_sybyl/mobley_7829570.mol2
+++ /dev/null
@@ -1,86 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08011_AM1BCC_v1_0
-   39    39     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.7974    7.5174    2.7792 C.ar      1 MOL         0.0077
-      2 C2          1.2719    6.3402    2.4624 C.ar      1 MOL         0.0077
-      3 C3          0.5664    7.5478    2.4601 C.ar      1 MOL        -0.1913
-      4 C4         -1.4311    6.2966    3.1000 C.ar      1 MOL        -0.2112
-      5 C5          0.6083    5.1403    2.7845 C.ar      1 MOL        -0.2112
-      6 C6         -0.7638    5.0572    3.1022 C.ar      1 MOL         0.3151
-      7 C7         -2.6258    2.5398   -1.3036 C.3       1 MOL        -0.0893
-      8 C8         -1.1454    2.1323    5.1769 C.3       1 MOL        -0.1242
-      9 C9         -3.0745    2.6518    0.1448 C.3       1 MOL        -0.0756
-     10 C10        -1.9663    3.2210    1.0310 C.3       1 MOL        -0.1102
-     11 C11        -1.5532    3.5549    4.8188 C.3       1 MOL         0.2240
-     12 C12        -2.4245    3.3336    2.4880 C.3       1 MOL         0.2294
-     13 C13         1.2475    8.8459    2.0916 C.3       1 MOL         0.7049
-     14 N1         -1.3363    3.8037    3.3760 N.pl3     1 MOL        -0.7287
-     15 N2         -2.8297    6.3969    3.4584 N.pl3     1 MOL         0.3172
-     16 N3          1.4154    3.9369    2.7720 N.pl3     1 MOL         0.3172
-     17 O1         -3.1154    6.2967    4.6581 O.3       1 MOL        -0.1845
-     18 O2         -3.6249    6.6260    2.5376 O.2       1 MOL        -0.1845
-     19 O3          1.6026    3.4002    1.6717 O.3       1 MOL        -0.1845
-     20 O4          1.9230    3.5938    3.8484 O.2       1 MOL        -0.1845
-     21 F1          0.7184    9.9180    2.7400 F         1 MOL        -0.2317
-     22 F2          2.5759    8.8468    2.3821 F         1 MOL        -0.2317
-     23 F3          1.1466    9.1157    0.7638 F         1 MOL        -0.2317
-     24 H1         -1.3720    8.4458    2.7850 H         1 MOL         0.1869
-     25 H2          2.3344    6.3255    2.2152 H         1 MOL         0.1869
-     26 H3         -1.7591    1.8776   -1.3956 H         1 MOL         0.0355
-     27 H4         -3.4325    2.1313   -1.9201 H         1 MOL         0.0355
-     28 H5         -2.3537    3.5207   -1.7065 H         1 MOL         0.0355
-     29 H6         -1.7572    1.3924    4.6519 H         1 MOL         0.0524
-     30 H7         -0.0992    1.9438    4.9174 H         1 MOL         0.0524
-     31 H8         -1.2655    1.9648    6.2519 H         1 MOL         0.0524
-     32 H9         -3.9604    3.2952    0.1981 H         1 MOL         0.0392
-     33 H10        -3.3703    1.6605    0.5072 H         1 MOL         0.0392
-     34 H11        -1.0818    2.5749    0.9728 H         1 MOL         0.0569
-     35 H12        -1.6699    4.2043    0.6472 H         1 MOL         0.0569
-     36 H13        -0.9575    4.2420    5.4337 H         1 MOL         0.0543
-     37 H14        -2.6062    3.7107    5.0806 H         1 MOL         0.0543
-     38 H15        -2.7419    2.3372    2.8180 H         1 MOL         0.0568
-     39 H16        -3.3098    3.9713    2.5679 H         1 MOL         0.0568
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    3 ar
-     4    2    5 ar
-     5    3   13 1
-     6    4    6 ar
-     7    4   15 1
-     8    5    6 ar
-     9    5   16 1
-    10    6   14 1
-    11    7    9 1
-    12    8   11 1
-    13    9   10 1
-    14   10   12 1
-    15   11   14 1
-    16   12   14 1
-    17   13   21 1
-    18   13   22 1
-    19   13   23 1
-    20   15   17 1
-    21   15   18 2
-    22   16   19 1
-    23   16   20 2
-    24    1   24 1
-    25    2   25 1
-    26    7   26 1
-    27    7   27 1
-    28    7   28 1
-    29    8   29 1
-    30    8   30 1
-    31    8   31 1
-    32    9   32 1
-    33    9   33 1
-    34   10   34 1
-    35   10   35 1
-    36   11   36 1
-    37   11   37 1
-    38   12   38 1
-    39   12   39 1
diff --git a/mol2files_sybyl/mobley_7859387.mol2 b/mol2files_sybyl/mobley_7859387.mol2
deleted file mode 100644
index 02a14ec3..00000000
--- a/mol2files_sybyl/mobley_7859387.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-heptanal
-   22    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          8.3266   -1.0702    1.1188 C.2       1 MOL         0.5596
-      2 C2          0.8210   -0.4475    0.5682 C.3       1 MOL        -0.0900
-      3 C3          7.1932   -0.4726    0.3268 C.3       1 MOL        -0.1969
-      4 C4          2.1593   -0.0291   -0.0196 C.3       1 MOL        -0.0779
-      5 C5          5.8388   -0.8769    0.9008 C.3       1 MOL        -0.0717
-      6 C6          3.3262   -0.6628    0.7374 C.3       1 MOL        -0.0762
-      7 C7          4.6698   -0.2658    0.1224 C.3       1 MOL        -0.0783
-      8 O1          8.1594   -1.7410    2.1325 O.2       1 MOL        -0.5228
-      9 H1          9.3427   -0.8342    0.7592 H         1 MOL        -0.0090
-     10 H2          0.0008    0.0168    0.0117 H         1 MOL         0.0322
-     11 H3          0.7388   -0.1386    1.6150 H         1 MOL         0.0322
-     12 H4          0.6930   -1.5334    0.5190 H         1 MOL         0.0322
-     13 H5          7.3019    0.6166    0.3015 H         1 MOL         0.0671
-     14 H6          7.2854   -0.8466   -0.6985 H         1 MOL         0.0671
-     15 H7          2.2417    1.0634    0.0159 H         1 MOL         0.0381
-     16 H8          2.1964   -0.3232   -1.0749 H         1 MOL         0.0381
-     17 H9          5.7585   -1.9703    0.8688 H         1 MOL         0.0481
-     18 H10         5.7735   -0.5797    1.9547 H         1 MOL         0.0481
-     19 H11         3.2962   -0.3491    1.7880 H         1 MOL         0.0390
-     20 H12         3.2235   -1.7548    0.7231 H         1 MOL         0.0390
-     21 H13         4.7087   -0.6012   -0.9212 H         1 MOL         0.0411
-     22 H14         4.7568    0.8272    0.1145 H         1 MOL         0.0411
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    8 2
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    7 1
-     7    6    7 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    6   19 1
-    19    6   20 1
-    20    7   21 1
-    21    7   22 1
diff --git a/mol2files_sybyl/mobley_7860938.mol2 b/mol2files_sybyl/mobley_7860938.mol2
deleted file mode 100644
index a982d9ac..00000000
--- a/mol2files_sybyl/mobley_7860938.mol2
+++ /dev/null
@@ -1,63 +0,0 @@
-@<TRIPOS>MOLECULE
-di_n_butylamine
-   28    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.4276    0.0979   -2.2479 C.3       1 MOL        -0.0899
-      2 C2         -3.4350    6.3892   -5.7324 C.3       1 MOL        -0.0899
-      3 C3          2.6489    1.3742   -1.9715 C.3       1 MOL        -0.0754
-      4 C4         -2.5368    6.0484   -4.5540 C.3       1 MOL        -0.0754
-      5 C5          1.7006    1.7126   -3.1223 C.3       1 MOL        -0.0784
-      6 C6         -1.6916    4.8053   -4.8344 C.3       1 MOL        -0.0784
-      7 C7          0.8962    2.9762   -2.8215 C.3       1 MOL         0.1714
-      8 C8         -0.7664    4.4903   -3.6603 C.3       1 MOL         0.1714
-      9 N1          0.0140    3.2929   -3.9383 N.3       1 MOL        -0.8332
-     10 H1          4.0995   -0.1245   -1.4130 H         1 MOL         0.0317
-     11 H2          2.7521   -0.7537   -2.3769 H         1 MOL         0.0317
-     12 H3          4.0336    0.1966   -3.1544 H         1 MOL         0.0317
-     13 H4         -4.0304    7.2802   -5.5099 H         1 MOL         0.0317
-     14 H5         -2.8435    6.5912   -6.6310 H         1 MOL         0.0317
-     15 H6         -4.1236    5.5668   -5.9516 H         1 MOL         0.0317
-     16 H7          2.0793    1.2537   -1.0427 H         1 MOL         0.0401
-     17 H8          3.3541    2.1988   -1.8154 H         1 MOL         0.0401
-     18 H9         -1.8835    6.9025   -4.3410 H         1 MOL         0.0401
-     19 H10        -3.1569    5.8842   -3.6650 H         1 MOL         0.0401
-     20 H11         2.2796    1.8517   -4.0442 H         1 MOL         0.0418
-     21 H12         1.0194    0.8693   -3.2937 H         1 MOL         0.0418
-     22 H13        -2.3520    3.9501   -5.0266 H         1 MOL         0.0418
-     23 H14        -1.0984    4.9651   -5.7438 H         1 MOL         0.0418
-     24 H15         0.2978    2.8375   -1.9144 H         1 MOL         0.0256
-     25 H16         1.5717    3.8209   -2.6499 H         1 MOL         0.0256
-     26 H17        -0.0883    5.3307   -3.4760 H         1 MOL         0.0256
-     27 H18        -1.3539    4.3297   -2.7501 H         1 MOL         0.0256
-     28 H19         0.5757    3.4441   -4.7752 H         1 MOL         0.3574
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    4 1
-     3    3    5 1
-     4    4    6 1
-     5    5    7 1
-     6    6    8 1
-     7    7    9 1
-     8    8    9 1
-     9    1   10 1
-    10    1   11 1
-    11    1   12 1
-    12    2   13 1
-    13    2   14 1
-    14    2   15 1
-    15    3   16 1
-    16    3   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
-    22    6   23 1
-    23    7   24 1
-    24    7   25 1
-    25    8   26 1
-    26    8   27 1
-    27    9   28 1
diff --git a/mol2files_sybyl/mobley_7869158.mol2 b/mol2files_sybyl/mobley_7869158.mol2
deleted file mode 100644
index 64c63a37..00000000
--- a/mol2files_sybyl/mobley_7869158.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08004_AM1BCC_v1_0
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9955   -0.0741   -0.2702 C.3       1 MOL        -0.0965
-      2 C2          1.1102    0.9440   -4.0077 C.3       1 MOL        -0.1268
-      3 C3          1.3769    0.6953   -1.5287 C.3       1 MOL        -0.0812
-      4 C4          0.6335    0.1806   -2.7726 C.3       1 MOL         0.1495
-      5 N1         -1.6141   -0.4535   -3.2795 N.pl3     1 MOL         0.3786
-      6 O1         -2.8043   -0.2330   -3.0633 O.3       1 MOL        -0.1896
-      7 O2         -1.0894   -1.2996   -4.0041 O.2       1 MOL        -0.1896
-      8 O3         -0.7602    0.4270   -2.5720 O.3       1 MOL        -0.3527
-      9 H1         -0.0688    0.0375   -0.0410 H         1 MOL         0.0421
-     10 H2          1.5647    0.2999    0.5868 H         1 MOL         0.0421
-     11 H3          1.2138   -1.1408   -0.3827 H         1 MOL         0.0421
-     12 H4          0.8899    2.0134   -3.9152 H         1 MOL         0.0575
-     13 H5          2.1871    0.8198   -4.1585 H         1 MOL         0.0575
-     14 H6          0.5963    0.5964   -4.9095 H         1 MOL         0.0575
-     15 H7          2.4595    0.6128   -1.6804 H         1 MOL         0.0635
-     16 H8          1.1444    1.7549   -1.3654 H         1 MOL         0.0635
-     17 H9          0.8597   -0.8885   -2.8731 H         1 MOL         0.0826
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    4 1
-     3    3    4 1
-     4    4    8 1
-     5    5    6 1
-     6    5    7 2
-     7    5    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
diff --git a/mol2files_sybyl/mobley_7893124.mol2 b/mol2files_sybyl/mobley_7893124.mol2
deleted file mode 100644
index e916b574..00000000
--- a/mol2files_sybyl/mobley_7893124.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-tert_butylbenzene
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -2.1384   -2.7710    3.5731 C.ar      1 MOL        -0.1337
-      2 C2         -0.9812   -2.0194    3.3700 C.ar      1 MOL        -0.1298
-      3 C3         -3.2801   -2.5125    2.8145 C.ar      1 MOL        -0.1298
-      4 C4         -0.9656   -1.0091    2.4084 C.ar      1 MOL        -0.1285
-      5 C5         -3.2646   -1.5023    1.8528 C.ar      1 MOL        -0.1285
-      6 C6         -2.1077   -0.7840    1.6815 C.ar      1 MOL        -0.0548
-      7 C7         -1.0055    0.0255   -0.4341 C.3       1 MOL        -0.0826
-      8 C8         -1.7775    1.6835    1.2954 C.3       1 MOL        -0.0826
-      9 C9         -3.4286    0.4950   -0.1338 C.3       1 MOL        -0.0826
-     10 C10        -2.0904    0.3299    0.6216 C.3       1 MOL        -0.0199
-     11 H1         -2.1507   -3.5576    4.3220 H         1 MOL         0.1298
-     12 H2         -0.0924   -2.2206    3.9609 H         1 MOL         0.1292
-     13 H3         -4.1812   -3.0979    2.9729 H         1 MOL         0.1292
-     14 H4         -0.0594   -0.4285    2.2572 H         1 MOL         0.1318
-     15 H5         -4.1587   -1.3080    1.2663 H         1 MOL         0.1318
-     16 H6         -0.9950    0.7883   -1.2214 H         1 MOL         0.0357
-     17 H7          0.0000    0.0000    0.0000 H         1 MOL         0.0357
-     18 H8         -1.1820   -0.9453   -0.9124 H         1 MOL         0.0357
-     19 H9         -0.7879    1.6938    1.7653 H         1 MOL         0.0357
-     20 H10        -1.7939    2.5015    0.5657 H         1 MOL         0.0357
-     21 H11        -2.5137    1.9161    2.0739 H         1 MOL         0.0357
-     22 H12        -3.3662    1.2992   -0.8768 H         1 MOL         0.0357
-     23 H13        -3.7038   -0.4195   -0.6721 H         1 MOL         0.0357
-     24 H14        -4.2482    0.7498    0.5482 H         1 MOL         0.0357
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6   10 1
-     8    7   10 1
-     9    8   10 1
-    10    9   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    5   15 1
-    16    7   16 1
-    17    7   17 1
-    18    7   18 1
-    19    8   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24    9   24 1
diff --git a/mol2files_sybyl/mobley_7912193.mol2 b/mol2files_sybyl/mobley_7912193.mol2
deleted file mode 100644
index cfc751a8..00000000
--- a/mol2files_sybyl/mobley_7912193.mol2
+++ /dev/null
@@ -1,64 +0,0 @@
-@<TRIPOS>MOLECULE
-butyl
-   28    28     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -5.5940   -3.2690   -3.6070 C.ar      1 MOL        -0.0393
-      2 C2         -6.5310   -2.7250   -1.4480 C.ar      1 MOL        -0.0286
-      3 C3         -6.8590   -3.1600   -4.1830 C.ar      1 MOL        -0.1753
-      4 C4         -7.7960   -2.6160   -2.0240 C.ar      1 MOL        -0.2357
-      5 C5         -5.4290   -3.0510   -2.2390 C.ar      1 MOL        -0.1742
-      6 C6         -7.9610   -2.8340   -3.3920 C.ar      1 MOL         0.1585
-      7 C7         -4.0820   -3.1660   -1.6250 C.2       1 MOL         0.6521
-      8 C8         -2.1120   -2.3900    4.1560 C.3       1 MOL        -0.0924
-      9 C9         -1.8650   -2.7390    2.6970 C.3       1 MOL        -0.0791
-     10 C10        -3.1550   -2.6880    1.8840 C.3       1 MOL        -0.0864
-     11 C11        -2.9050   -2.9950    0.4140 C.3       1 MOL         0.1411
-     12 O1         -3.0790   -3.4480   -2.2610 O.2       1 MOL        -0.5494
-     13 O2         -9.1950   -2.7290   -3.9540 O.3       1 MOL        -0.4905
-     14 O3         -4.1380   -2.9160   -0.2880 O.3       1 MOL        -0.4439
-     15 H1         -4.7430   -3.5250   -4.2330 H         1 MOL         0.1610
-     16 H2         -6.4140   -2.5530   -0.3810 H         1 MOL         0.1568
-     17 H3         -6.9810   -3.3310   -5.2500 H         1 MOL         0.1583
-     18 H4         -8.6500   -2.3620   -1.4020 H         1 MOL         0.1400
-     19 H5         -2.8410   -3.0730    4.6050 H         1 MOL         0.0343
-     20 H6         -1.1850   -2.4470    4.7360 H         1 MOL         0.0358
-     21 H7         -2.5040   -1.3720    4.2410 H         1 MOL         0.0344
-     22 H8         -1.1330   -2.0390    2.2790 H         1 MOL         0.0423
-     23 H9         -1.4260   -3.7420    2.6370 H         1 MOL         0.0424
-     24 H10        -3.8860   -3.4010    2.2840 H         1 MOL         0.0532
-     25 H11        -3.6220   -1.6990    1.9740 H         1 MOL         0.0532
-     26 H12        -2.2090   -2.2720   -0.0230 H         1 MOL         0.0537
-     27 H13        -2.4970   -4.0030    0.2890 H         1 MOL         0.0531
-     28 H14        -9.8540   -2.4970   -3.2800 H         1 MOL         0.4244
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6   13 1
-     9    7   12 2
-    10    7   14 1
-    11    8    9 1
-    12    9   10 1
-    13   10   11 1
-    14   11   14 1
-    15    1   15 1
-    16    2   16 1
-    17    3   17 1
-    18    4   18 1
-    19    8   19 1
-    20    8   20 1
-    21    8   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
-    25   10   25 1
-    26   11   26 1
-    27   11   27 1
-    28   13   28 1
diff --git a/mol2files_sybyl/mobley_7913234.mol2 b/mol2files_sybyl/mobley_7913234.mol2
deleted file mode 100644
index 419a81c1..00000000
--- a/mol2files_sybyl/mobley_7913234.mol2
+++ /dev/null
@@ -1,57 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_025
-   25    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -7.2030    4.0560   -2.2770 C.3       1 MOL        -0.0921
-      2 C2         -4.4490   -3.0690    1.7690 C.3       1 MOL        -0.1301
-      3 C3         -6.8890    3.3360   -0.9760 C.3       1 MOL        -0.0794
-      4 C4         -6.4270    1.9030   -1.2270 C.3       1 MOL        -0.0844
-      5 C5         -6.0700    1.1920    0.0700 C.3       1 MOL         0.1334
-      6 C6         -5.2870   -0.8450    0.9420 C.3       1 MOL         0.1304
-      7 C7         -4.8110   -2.2370    0.5480 C.3       1 MOL         0.1371
-      8 O1         -3.6530   -2.0990   -0.2750 O.3       1 MOL        -0.6048
-      9 O2         -5.6360   -0.1270   -0.2330 O.3       1 MOL        -0.4296
-     10 H1         -7.9790    3.5280   -2.8400 H         1 MOL         0.0344
-     11 H2         -7.5510    5.0770   -2.0860 H         1 MOL         0.0344
-     12 H3         -6.3080    4.1140   -2.9040 H         1 MOL         0.0344
-     13 H4         -3.6830   -2.5620    2.3650 H         1 MOL         0.0460
-     14 H5         -5.3230   -3.2430    2.4050 H         1 MOL         0.0460
-     15 H6         -4.0300   -4.0370    1.4750 H         1 MOL         0.0460
-     16 H7         -6.1110    3.8890   -0.4370 H         1 MOL         0.0392
-     17 H8         -7.7830    3.3330   -0.3410 H         1 MOL         0.0392
-     18 H9         -7.2090    1.3370   -1.7480 H         1 MOL         0.0542
-     19 H10        -5.5570    1.8970   -1.8960 H         1 MOL         0.0542
-     20 H11        -5.2620    1.7130    0.5930 H         1 MOL         0.0267
-     21 H12        -6.9400    1.1270    0.7330 H         1 MOL         0.0267
-     22 H13        -6.1750   -0.8960    1.5810 H         1 MOL         0.0412
-     23 H14        -4.4970   -0.2900    1.4580 H         1 MOL         0.0412
-     24 H15        -5.5780   -2.7440   -0.0480 H         1 MOL         0.0517
-     25 H16        -3.3860   -2.9950   -0.5270 H         1 MOL         0.4030
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    7 1
-     3    3    4 1
-     4    4    5 1
-     5    5    9 1
-     6    6    7 1
-     7    6    9 1
-     8    7    8 1
-     9    1   10 1
-    10    1   11 1
-    11    1   12 1
-    12    2   13 1
-    13    2   14 1
-    14    2   15 1
-    15    3   16 1
-    16    3   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
-    22    6   23 1
-    23    7   24 1
-    24    8   25 1
diff --git a/mol2files_sybyl/mobley_7977115.mol2 b/mol2files_sybyl/mobley_7977115.mol2
deleted file mode 100644
index 973e2b82..00000000
--- a/mol2files_sybyl/mobley_7977115.mol2
+++ /dev/null
@@ -1,49 +0,0 @@
-@<TRIPOS>MOLECULE
-hexan_3_ol
-   21    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2376   -2.2912    1.2073 C.3       1 MOL        -0.0904
-      2 C2         -0.3783    0.1974    6.6093 C.3       1 MOL        -0.0892
-      3 C3          0.0924   -1.8665    2.6299 C.3       1 MOL        -0.0777
-      4 C4         -0.6283   -0.2989    5.1946 C.3       1 MOL        -0.0764
-      5 C5          0.1532   -0.3405    2.7584 C.3       1 MOL        -0.1083
-      6 C6          0.4585    0.1093    4.1927 C.3       1 MOL         0.1433
-      7 O1          0.5622    1.5341    4.2072 O.3       1 MOL        -0.6029
-      8 H1         -1.2096   -1.8959    0.8950 H         1 MOL         0.0327
-      9 H2          0.5215   -1.9325    0.5050 H         1 MOL         0.0327
-     10 H3         -0.2768   -3.3827    1.1373 H         1 MOL         0.0327
-     11 H4         -0.2291    1.2816    6.6248 H         1 MOL         0.0354
-     12 H5         -1.2386   -0.0346    7.2455 H         1 MOL         0.0354
-     13 H6          0.4984   -0.2808    7.0550 H         1 MOL         0.0354
-     14 H7         -0.6693   -2.2657    3.3095 H         1 MOL         0.0412
-     15 H8          1.0514   -2.3112    2.9186 H         1 MOL         0.0412
-     16 H9         -1.5942    0.0921    4.8500 H         1 MOL         0.0478
-     17 H10        -0.7401   -1.3903    5.1995 H         1 MOL         0.0478
-     18 H11         0.9326    0.0355    2.0836 H         1 MOL         0.0464
-     19 H12        -0.8022    0.0803    2.4267 H         1 MOL         0.0464
-     20 H13         1.4274   -0.2956    4.5080 H         1 MOL         0.0281
-     21 H14         1.0359    1.7814    3.3991 H         1 MOL         0.3985
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    4 1
-     3    3    5 1
-     4    4    6 1
-     5    5    6 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
-    20    7   21 1
diff --git a/mol2files_sybyl/mobley_7983227.mol2 b/mol2files_sybyl/mobley_7983227.mol2
deleted file mode 100644
index 40a8516b..00000000
--- a/mol2files_sybyl/mobley_7983227.mol2
+++ /dev/null
@@ -1,43 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylbutan_1_ol
-   18    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.5874    3.6334    1.2076 C.3       1 MOL        -0.0910
-      2 C2          3.4203    2.0803   -1.1965 C.3       1 MOL        -0.0876
-      3 C3          2.4492    2.1207    1.1138 C.3       1 MOL        -0.0732
-      4 C4          2.1012    0.0841   -0.4120 C.3       1 MOL         0.1342
-      5 C5          2.2498    1.6090   -0.3259 C.3       1 MOL        -0.0952
-      6 O1          1.0092   -0.3628    0.3793 O.3       1 MOL        -0.6003
-      7 H1          3.5118    3.9821    0.7383 H         1 MOL         0.0341
-      8 H2          1.7418    4.1363    0.7282 H         1 MOL         0.0341
-      9 H3          2.6141    3.9428    2.2575 H         1 MOL         0.0341
-     10 H4          4.3699    1.6481   -0.8637 H         1 MOL         0.0362
-     11 H5          3.5137    3.1708   -1.1648 H         1 MOL         0.0362
-     12 H6          3.2666    1.7911   -2.2416 H         1 MOL         0.0362
-     13 H7          1.5861    1.8195    1.7209 H         1 MOL         0.0392
-     14 H8          3.3290    1.6510    1.5698 H         1 MOL         0.0392
-     15 H9          3.0096   -0.4187   -0.0662 H         1 MOL         0.0381
-     16 H10         1.9238   -0.2242   -1.4482 H         1 MOL         0.0381
-     17 H11         1.3337    2.0583   -0.7308 H         1 MOL         0.0501
-     18 H12         0.3603    0.3595    0.3957 H         1 MOL         0.3976
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    5 1
-     3    3    5 1
-     4    4    5 1
-     5    4    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    6   18 1
diff --git a/mol2files_sybyl/mobley_7988076.mol2 b/mol2files_sybyl/mobley_7988076.mol2
deleted file mode 100644
index 04b76429..00000000
--- a/mol2files_sybyl/mobley_7988076.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-4_hydroxybenzaldehyde
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.0408
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.0408
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.2026
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.2026
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.2348
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.1572
-      7 C7          1.9049   -1.0684   -1.5591 C.2       1 MOL         0.5770
-      8 O1          2.8208   -1.5794   -2.2094 O.2       1 MOL        -0.5312
-      9 O2          1.8310   -0.9388    4.0441 O.3       1 MOL        -0.4925
-     10 H1         -0.0058    0.0036    0.0093 H         1 MOL         0.1471
-     11 H2          3.7742   -2.0651    0.1078 H         1 MOL         0.1471
-     12 H3         -0.0368    0.0583    2.4748 H         1 MOL         0.1479
-     13 H4          3.7400   -2.0045    2.5730 H         1 MOL         0.1479
-     14 H5          1.0453   -0.6072   -2.0922 H         1 MOL        -0.0037
-     15 H6          1.1755   -0.2789    4.3355 H         1 MOL         0.4248
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    9 1
-     9    7    8 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    9   15 1
diff --git a/mol2files_sybyl/mobley_8006582.mol2 b/mol2files_sybyl/mobley_8006582.mol2
deleted file mode 100644
index 241b6f6d..00000000
--- a/mol2files_sybyl/mobley_8006582.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclopentane
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.1641   -1.6619    2.5633 C.3       1 MOL        -0.0803
-      2 C2          1.1389   -0.9523    2.8873 C.3       1 MOL        -0.0803
-      3 C3         -0.9742   -0.5878    1.8547 C.3       1 MOL        -0.0803
-      4 C4          1.4198   -0.1416    1.6308 C.3       1 MOL        -0.0803
-      5 C5          0.0480    0.2314    1.0697 C.3       1 MOL        -0.0803
-      6 H1          0.0200   -2.5054    1.8877 H         1 MOL         0.0402
-      7 H2         -0.6674   -2.0412    3.4571 H         1 MOL         0.0402
-      8 H3          1.0030   -0.2834    3.7453 H         1 MOL         0.0402
-      9 H4          1.9482   -1.6499    3.1214 H         1 MOL         0.0402
-     10 H5         -1.7490   -1.0122    1.2093 H         1 MOL         0.0402
-     11 H6         -1.4706    0.0530    2.5934 H         1 MOL         0.0402
-     12 H7          2.0345    0.7395    1.8392 H         1 MOL         0.0402
-     13 H8          1.9598   -0.7572    0.9014 H         1 MOL         0.0402
-     14 H9          0.0002    0.0002   -0.0001 H         1 MOL         0.0402
-     15 H10        -0.1501    1.3028    1.1813 H         1 MOL         0.0402
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    1    6 1
-     7    1    7 1
-     8    2    8 1
-     9    2    9 1
-    10    3   10 1
-    11    3   11 1
-    12    4   12 1
-    13    4   13 1
-    14    5   14 1
-    15    5   15 1
diff --git a/mol2files_sybyl/mobley_8011706.mol2 b/mol2files_sybyl/mobley_8011706.mol2
deleted file mode 100644
index fc891204..00000000
--- a/mol2files_sybyl/mobley_8011706.mol2
+++ /dev/null
@@ -1,31 +0,0 @@
-@<TRIPOS>MOLECULE
-NN_dimethylformamide
-   12    11     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.8181   -1.4424    0.2525 C.2       1 MOL         0.6579
-      2 C2          0.9276   -0.0771   -0.5743 C.3       1 MOL         0.0831
-      3 C3          0.7832   -2.5563   -0.6072 C.3       1 MOL         0.0831
-      4 N1          1.5475   -1.3611   -0.2934 N.am      1 MOL        -0.4957
-      5 O1          3.5591   -0.5150    0.5594 O.2       1 MOL        -0.6017
-      6 H1          3.1373   -2.4870    0.4011 H         1 MOL         0.0286
-      7 H2         -0.1338   -0.1382   -0.3256 H         1 MOL         0.0408
-      8 H3          1.0534    0.1501   -1.6351 H         1 MOL         0.0408
-      9 H4          1.4135    0.6893    0.0333 H         1 MOL         0.0408
-     10 H5         -0.0500   -2.6340    0.0942 H         1 MOL         0.0408
-     11 H6          1.4365   -3.4266   -0.5140 H         1 MOL         0.0408
-     12 H7          0.4087   -2.4767   -1.6299 H         1 MOL         0.0408
-@<TRIPOS>BOND
-     1    1    4 am
-     2    1    5 2
-     3    2    4 1
-     4    3    4 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
-     8    2    9 1
-     9    3   10 1
-    10    3   11 1
-    11    3   12 1
diff --git a/mol2files_sybyl/mobley_8052240.mol2 b/mol2files_sybyl/mobley_8052240.mol2
deleted file mode 100644
index 0f4fd635..00000000
--- a/mol2files_sybyl/mobley_8052240.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_046
-   26    28     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          7.9850   -1.3100    3.4420 C.ar      1 MOL        -0.1190
-      2 C2          7.5360   -0.0970    3.9590 C.ar      1 MOL        -0.1170
-      3 C3          1.6750   -2.0370   -0.3310 C.ar      1 MOL        -0.0690
-      4 C4          7.1790   -2.0390    2.5660 C.ar      1 MOL        -0.0860
-      5 C5          6.2800    0.3940    3.6020 C.ar      1 MOL        -0.0880
-      6 C6          2.9320   -2.5280    0.0260 C.ar      1 MOL        -0.1420
-      7 C7          1.2270   -0.8230    0.1860 C.ar      1 MOL        -0.2000
-      8 C8          5.9180   -1.5500    2.2050 C.ar      1 MOL        -0.1296
-      9 C9          5.4680   -0.3340    2.7230 C.ar      1 MOL        -0.1246
-     10 C10         3.7430   -1.8000    0.9050 C.ar      1 MOL        -0.0826
-     11 C11         3.2940   -0.5840    1.4230 C.ar      1 MOL        -0.2196
-     12 C12         2.0320   -0.0950    1.0620 C.ar      1 MOL         0.2326
-     13 C13         5.0720   -2.3280    1.2770 C.2       1 MOL         0.5823
-     14 C14         4.1400    0.1940    2.3510 C.2       1 MOL         0.6043
-     15 N1          1.5090    1.1270    1.5440 N.pl3     1 MOL        -0.8462
-     16 O1          5.4660   -3.3940    0.8230 O.2       1 MOL        -0.5221
-     17 O2          3.7790    1.2640    2.8250 O.2       1 MOL        -0.5641
-     18 H1          8.9630   -1.6900    3.7210 H         1 MOL         0.1410
-     19 H2          8.1650    0.4680    4.6410 H         1 MOL         0.1400
-     20 H3          1.0460   -2.6020   -1.0120 H         1 MOL         0.1400
-     21 H4          7.5530   -2.9820    2.1760 H         1 MOL         0.1580
-     22 H5          5.9550    1.3430    4.0200 H         1 MOL         0.1580
-     23 H6          3.2590   -3.4760   -0.3910 H         1 MOL         0.1590
-     24 H7          0.2450   -0.4550   -0.1020 H         1 MOL         0.1370
-     25 H8          0.6220    1.4400    1.2100 H         1 MOL         0.4298
-     26 H9          2.0770    1.6970    2.1350 H         1 MOL         0.4298
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7   12 ar
-    10    8    9 ar
-    11    8   13 1
-    12    9   14 1
-    13   10   11 ar
-    14   10   13 1
-    15   11   12 ar
-    16   11   14 1
-    17   12   15 1
-    18   13   16 2
-    19   14   17 2
-    20    1   18 1
-    21    2   19 1
-    22    3   20 1
-    23    4   21 1
-    24    5   22 1
-    25    6   23 1
-    26    7   24 1
-    27   15   25 1
-    28   15   26 1
diff --git a/mol2files_sybyl/mobley_8057732.mol2 b/mol2files_sybyl/mobley_8057732.mol2
deleted file mode 100644
index d8fae2ad..00000000
--- a/mol2files_sybyl/mobley_8057732.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-3_chlorophenol
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0889
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1565
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.1601
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.2123
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL         0.1344
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.0558
-      7 O1          4.0086   -2.1248    0.0259 O.3       1 MOL        -0.4954
-      8 Cl1         1.9058   -0.6518    4.4192 Cl        1 MOL        -0.0922
-      9 H1          0.0000    0.0002    0.0001 H         1 MOL         0.1404
-     10 H2          1.8917   -1.0973   -1.1601 H         1 MOL         0.1544
-     11 H3         -0.0029    0.2015    2.4604 H         1 MOL         0.1492
-     12 H4          3.8079   -1.8070    2.6207 H         1 MOL         0.1484
-     13 H5          4.6596   -2.4137    0.6913 H         1 MOL         0.4227
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_8117218.mol2 b/mol2files_sybyl/mobley_8117218.mol2
deleted file mode 100644
index 41969ea5..00000000
--- a/mol2files_sybyl/mobley_8117218.mol2
+++ /dev/null
@@ -1,66 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08030_AM1BCC_v1_0
-   27    31     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0558   -4.7098    2.9604 C.2       1 MOL        -0.0451
-      2 C2          0.2609   -4.1209    3.8702 C.2       1 MOL        -0.0451
-      3 C3          0.2088   -0.7958    0.6896 C.3       1 MOL        -0.1122
-      4 C4          0.3476   -2.1773    0.0399 C.3       1 MOL        -0.0478
-      5 C5         -0.9864   -1.1997    1.5598 C.3       1 MOL        -0.0478
-      6 C6          0.3951   -3.1868    1.2238 C.3       1 MOL        -0.0706
-      7 C7         -0.5405   -2.4974    2.2934 C.3       1 MOL        -0.0706
-      8 C8         -1.0701   -2.3482   -0.5492 C.3       1 MOL         0.0452
-      9 C9         -1.9655   -1.6942    0.4720 C.3       1 MOL         0.0452
-     10 C10         1.6400   -3.5950    2.0853 C.3       1 MOL         0.0953
-     11 C11         0.3130   -2.6123    3.6033 C.3       1 MOL         0.0953
-     12 C12         1.8258   -2.5495    3.2275 C.3       1 MOL         0.1454
-     13 O1         -1.8272   -1.1735   -0.8523 O.3       1 MOL        -0.3788
-     14 Cl1         1.3097   -6.3634    2.7065 Cl        1 MOL        -0.0031
-     15 Cl2        -0.7257   -4.8572    5.0312 Cl        1 MOL        -0.0031
-     16 Cl3         3.0612   -3.9963    1.1521 Cl        1 MOL        -0.0746
-     17 Cl4        -0.2152   -1.5692    4.9012 Cl        1 MOL        -0.0746
-     18 Cl5         2.5469   -0.9792    2.8379 Cl        1 MOL        -0.0938
-     19 Cl6         2.9530   -3.1177    4.5809 Cl        1 MOL        -0.0938
-     20 H1          1.0669   -0.4238    1.2059 H         1 MOL         0.0812
-     21 H2         -0.0381   -0.0083   -0.0338 H         1 MOL         0.0812
-     22 H3          1.1390   -2.2804   -0.7035 H         1 MOL         0.0962
-     23 H4         -1.4041   -0.4161    2.1929 H         1 MOL         0.0962
-     24 H5         -0.0772   -4.1146    0.8616 H         1 MOL         0.0769
-     25 H6         -1.4504   -3.1029    2.4355 H         1 MOL         0.0769
-     26 H7         -1.3255   -3.2939   -0.9987 H         1 MOL         0.1131
-     27 H8         -2.8888   -2.1533    0.7858 H         1 MOL         0.1131
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1   10 1
-     3    1   14 1
-     4    2   11 1
-     5    2   15 1
-     6    3    4 1
-     7    3    5 1
-     8    4    6 1
-     9    4    8 1
-    10    5    7 1
-    11    5    9 1
-    12    6    7 1
-    13    6   10 1
-    14    7   11 1
-    15    8    9 1
-    16    8   13 1
-    17    9   13 1
-    18   10   12 1
-    19   10   16 1
-    20   11   12 1
-    21   11   17 1
-    22   12   18 1
-    23   12   19 1
-    24    3   20 1
-    25    3   21 1
-    26    4   22 1
-    27    5   23 1
-    28    6   24 1
-    29    7   25 1
-    30    8   26 1
-    31    9   27 1
diff --git a/mol2files_sybyl/mobley_8124669.mol2 b/mol2files_sybyl/mobley_8124669.mol2
deleted file mode 100644
index 2bcb12d9..00000000
--- a/mol2files_sybyl/mobley_8124669.mol2
+++ /dev/null
@@ -1,84 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08007_AM1BCC_v1_0
-   38    38     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.3965   -3.8317   -5.0067 C.ar      1 MOL        -0.1165
-      2 C2          2.3791   -2.8901   -4.8870 C.ar      1 MOL        -0.1338
-      3 C3          4.5184   -3.7497   -4.1877 C.ar      1 MOL        -0.1338
-      4 C4          2.4669   -1.8462   -3.9507 C.ar      1 MOL        -0.0571
-      5 C5          4.6464   -2.7215   -3.2386 C.ar      1 MOL        -0.0571
-      6 C6          3.6114   -1.7631   -3.1274 C.ar      1 MOL         0.0230
-      7 C7          4.5409    0.4117   -2.4050 C.2       1 MOL         0.6567
-      8 C8          1.5370    0.3345   -4.8024 C.3       1 MOL        -0.0866
-      9 C9          5.7427   -3.7050   -1.1949 C.3       1 MOL        -0.0866
-     10 C10         1.5121   -0.1310    0.5904 C.3       1 MOL         0.1166
-     11 C11         1.3218   -0.8587   -3.8814 C.3       1 MOL        -0.0479
-     12 C12         5.8769   -2.7299   -2.3560 C.3       1 MOL        -0.0479
-     13 C13         5.0243    0.6163   -3.8386 C.3       1 MOL        -0.0447
-     14 C14         3.1737   -0.9224   -0.8685 C.3       1 MOL         0.3009
-     15 N1          3.7257   -0.7041   -2.1922 N.am      1 MOL        -0.4258
-     16 O1          4.8549    1.1676   -1.4825 O.2       1 MOL        -0.5794
-     17 O2          2.0008   -0.1251   -0.7419 O.3       1 MOL        -0.4358
-     18 Cl1         5.7244    2.2362   -4.0654 Cl        1 MOL        -0.1384
-     19 H1          3.3118   -4.6340   -5.7356 H         1 MOL         0.1368
-     20 H2          1.5073   -2.9717   -5.5340 H         1 MOL         0.1376
-     21 H3          5.2982   -4.5028   -4.2886 H         1 MOL         0.1376
-     22 H4          2.4199    0.9113   -4.5071 H         1 MOL         0.0387
-     23 H5          0.6714    1.0033   -4.7621 H         1 MOL         0.0387
-     24 H6          1.6789    0.0209   -5.8413 H         1 MOL         0.0387
-     25 H7          4.8954   -3.4470   -0.5522 H         1 MOL         0.0387
-     26 H8          6.6495   -3.6884   -0.5821 H         1 MOL         0.0387
-     27 H9          5.5945   -4.7307   -1.5491 H         1 MOL         0.0387
-     28 H10         0.6010    0.4724    0.6257 H         1 MOL         0.0394
-     29 H11         2.2475    0.3086    1.2713 H         1 MOL         0.0394
-     30 H12         1.2682   -1.1504    0.9052 H         1 MOL         0.0394
-     31 H13         0.3659   -1.3389   -4.1124 H         1 MOL         0.0491
-     32 H14         1.2215   -0.5062   -2.8467 H         1 MOL         0.0491
-     33 H15         6.7493   -3.0036   -2.9632 H         1 MOL         0.0491
-     34 H16         6.0996   -1.7322   -1.9674 H         1 MOL         0.0491
-     35 H17         4.1928    0.5319   -4.5417 H         1 MOL         0.0921
-     36 H18         5.8021   -0.1120   -4.0786 H         1 MOL         0.0921
-     37 H19         3.9137   -0.6380   -0.1110 H         1 MOL         0.0752
-     38 H20         2.9098   -1.9775   -0.7300 H         1 MOL         0.0752
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    4   11 1
-     7    5    6 ar
-     8    5   12 1
-     9    6   15 1
-    10    7   13 1
-    11    7   15 am
-    12    7   16 2
-    13    8   11 1
-    14    9   12 1
-    15   10   17 1
-    16   13   18 1
-    17   14   15 1
-    18   14   17 1
-    19    1   19 1
-    20    2   20 1
-    21    3   21 1
-    22    8   22 1
-    23    8   23 1
-    24    8   24 1
-    25    9   25 1
-    26    9   26 1
-    27    9   27 1
-    28   10   28 1
-    29   10   29 1
-    30   10   30 1
-    31   11   31 1
-    32   11   32 1
-    33   12   33 1
-    34   12   34 1
-    35   13   35 1
-    36   13   36 1
-    37   14   37 1
-    38   14   38 1
diff --git a/mol2files_sybyl/mobley_8127829.mol2 b/mol2files_sybyl/mobley_8127829.mol2
deleted file mode 100644
index 114d9d35..00000000
--- a/mol2files_sybyl/mobley_8127829.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-ethylbenzene
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1334
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1282
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1282
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1278
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.1278
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0676
-      7 C7          2.5054    0.3063    4.7322 C.3       1 MOL        -0.0863
-      8 C8          1.8328   -0.9437    4.1709 C.3       1 MOL        -0.0461
-      9 H1          1.8979   -1.0612   -1.1948 H         1 MOL         0.1299
-     10 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1297
-     11 H3          3.7655   -2.0682    0.0906 H         1 MOL         0.1297
-     12 H4         -0.0347    0.0567    2.4718 H         1 MOL         0.1303
-     13 H5          3.7404   -2.0171    2.5631 H         1 MOL         0.1303
-     14 H6          3.5541    0.3616    4.4208 H         1 MOL         0.0351
-     15 H7          2.4764    0.3038    5.8263 H         1 MOL         0.0351
-     16 H8          2.0026    1.2139    4.3816 H         1 MOL         0.0351
-     17 H9          0.7970   -0.9932    4.5436 H         1 MOL         0.0451
-     18 H10         2.3325   -1.8362    4.5808 H         1 MOL         0.0451
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    5   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
diff --git a/mol2files_sybyl/mobley_819018.mol2 b/mol2files_sybyl/mobley_819018.mol2
deleted file mode 100644
index a70a2b38..00000000
--- a/mol2files_sybyl/mobley_819018.mol2
+++ /dev/null
@@ -1,65 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_004
-   29    28     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.5200   -2.0710   -2.4210 C.2       1 MOL        -0.1752
-      2 C2          1.1380   -1.7950    1.2400 C.2       1 MOL        -0.1762
-      3 C3          0.3610   -0.8760   -3.0210 C.2       1 MOL        -0.1264
-      4 C4          0.0010   -2.1020    0.5850 C.2       1 MOL        -0.1154
-      5 C5          1.5440   -0.1660   -3.6260 C.3       1 MOL        -0.0574
-      6 C6         -0.9370   -0.1300   -3.1440 C.3       1 MOL        -0.0574
-      7 C7         -1.2240   -1.2420    0.7600 C.3       1 MOL        -0.0619
-      8 C8         -0.5300   -2.9300   -1.7710 C.3       1 MOL        -0.0402
-      9 C9          1.3820   -0.6550    2.1760 C.3       1 MOL         0.1646
-     10 C10        -0.1770   -3.2990   -0.3250 C.3       1 MOL        -0.0392
-     11 O1          2.4580    0.1240    1.6710 O.3       1 MOL        -0.5998
-     12 H1          1.5220   -2.4980   -2.3900 H         1 MOL         0.1290
-     13 H2          1.9970   -2.4530    1.1080 H         1 MOL         0.1450
-     14 H3          1.6670   -0.4610   -4.6730 H         1 MOL         0.0399
-     15 H4          1.4370    0.9230   -3.5980 H         1 MOL         0.0399
-     16 H5          2.4590   -0.4240   -3.0820 H         1 MOL         0.0399
-     17 H6         -1.0740    0.5300   -2.2810 H         1 MOL         0.0399
-     18 H7         -1.0060    0.4850   -4.0430 H         1 MOL         0.0399
-     19 H8         -1.7730   -0.8360   -3.1730 H         1 MOL         0.0399
-     20 H9         -1.2350   -0.4410    0.0130 H         1 MOL         0.0417
-     21 H10        -1.2400   -0.7890    1.7560 H         1 MOL         0.0417
-     22 H11        -2.1530   -1.8110    0.6440 H         1 MOL         0.0417
-     23 H12        -1.5250   -2.4800   -1.8220 H         1 MOL         0.0472
-     24 H13        -0.6010   -3.8560   -2.3560 H         1 MOL         0.0472
-     25 H14         1.6690   -1.0460    3.1580 H         1 MOL         0.0282
-     26 H15         0.5170   -0.0020    2.3100 H         1 MOL         0.0282
-     27 H16        -0.9840   -3.9230    0.0830 H         1 MOL         0.0477
-     28 H17         0.7060   -3.9470   -0.3110 H         1 MOL         0.0477
-     29 H18         2.5930    0.8540    2.2970 H         1 MOL         0.3990
-@<TRIPOS>BOND
-     1    1    3 2
-     2    1    8 1
-     3    2    4 2
-     4    2    9 1
-     5    3    5 1
-     6    3    6 1
-     7    4    7 1
-     8    4   10 1
-     9    8   10 1
-    10    9   11 1
-    11    1   12 1
-    12    2   13 1
-    13    5   14 1
-    14    5   15 1
-    15    5   16 1
-    16    6   17 1
-    17    6   18 1
-    18    6   19 1
-    19    7   20 1
-    20    7   21 1
-    21    7   22 1
-    22    8   23 1
-    23    8   24 1
-    24    9   25 1
-    25    9   26 1
-    26   10   27 1
-    27   10   28 1
-    28   11   29 1
diff --git a/mol2files_sybyl/mobley_8191186.mol2 b/mol2files_sybyl/mobley_8191186.mol2
deleted file mode 100644
index 40738377..00000000
--- a/mol2files_sybyl/mobley_8191186.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-1_chloro_222_trifluoroethane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8499   -0.1971    0.6590 C.3       1 MOL        -0.0272
-      2 C2          0.8964   -1.6527    1.0501 C.3       1 MOL         0.6426
-      3 F1          1.9334   -1.9122    1.8744 F         1 MOL        -0.2353
-      4 F2          1.0073   -2.4537   -0.0307 F         1 MOL        -0.2353
-      5 F3         -0.2371   -2.0005    1.6999 F         1 MOL        -0.2353
-      6 Cl1         0.6800    0.8376    2.0932 Cl        1 MOL        -0.1140
-      7 H1          1.7679    0.0945    0.1413 H         1 MOL         0.1023
-      8 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.1023
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    6 1
-     3    2    3 1
-     4    2    4 1
-     5    2    5 1
-     6    1    7 1
-     7    1    8 1
diff --git a/mol2files_sybyl/mobley_8207196.mol2 b/mol2files_sybyl/mobley_8207196.mol2
deleted file mode 100644
index 948ea56d..00000000
--- a/mol2files_sybyl/mobley_8207196.mol2
+++ /dev/null
@@ -1,58 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08050_AM1BCC_v1_0
-   25    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.2914   -1.7056   -0.6571 C.ar      1 MOL         0.9448
-      2 C2          3.0669   -1.7944   -2.7836 C.ar      1 MOL         0.9448
-      3 C3          1.0636   -2.5696   -2.2752 C.ar      1 MOL         0.8099
-      4 C4          3.7625   -1.1271    2.6916 C.3       1 MOL        -0.1119
-      5 C5          5.8351   -0.2231   -4.6765 C.3       1 MOL        -0.1119
-      6 C6          3.7745   -1.4577    1.2073 C.3       1 MOL         0.2287
-      7 C7          4.8530   -0.3815   -3.5263 C.3       1 MOL         0.2287
-      8 N1          3.2714   -1.4495   -1.5170 N.ar      1 MOL        -0.8470
-      9 N2          1.1501   -2.2780   -0.9866 N.ar      1 MOL        -0.8184
-     10 N3          1.9617   -2.3620   -3.2256 N.ar      1 MOL        -0.8184
-     11 N4          2.4241   -1.3589    0.6821 N.pl3     1 MOL        -0.8624
-     12 N5          4.0518   -1.5741   -3.7390 N.pl3     1 MOL        -0.8624
-     13 Cl1        -0.3948   -3.3093   -2.7760 Cl        1 MOL        -0.1197
-     14 H1          3.3810   -0.1152    2.8653 H         1 MOL         0.0457
-     15 H2          3.1249   -1.8248    3.2448 H         1 MOL         0.0457
-     16 H3          4.7743   -1.1877    3.1041 H         1 MOL         0.0457
-     17 H4          6.4993   -1.0908   -4.7472 H         1 MOL         0.0457
-     18 H5          5.3094   -0.1251   -5.6322 H         1 MOL         0.0457
-     19 H6          6.4513    0.6697   -4.5320 H         1 MOL         0.0457
-     20 H7          4.1701   -2.4712    1.0690 H         1 MOL         0.0519
-     21 H8          4.4431   -0.7530    0.6987 H         1 MOL         0.0519
-     22 H9          4.2145    0.5089   -3.4749 H         1 MOL         0.0519
-     23 H10         5.4207   -0.4547   -2.5910 H         1 MOL         0.0519
-     24 H11         1.7198   -1.8853    1.1892 H         1 MOL         0.4565
-     25 H12         3.5972   -1.6375   -4.6444 H         1 MOL         0.4565
-@<TRIPOS>BOND
-     1    1    8 ar
-     2    1    9 ar
-     3    1   11 1
-     4    2    8 ar
-     5    2   10 ar
-     6    2   12 1
-     7    3    9 ar
-     8    3   10 ar
-     9    3   13 1
-    10    4    6 1
-    11    5    7 1
-    12    6   11 1
-    13    7   12 1
-    14    4   14 1
-    15    4   15 1
-    16    4   16 1
-    17    5   17 1
-    18    5   18 1
-    19    5   19 1
-    20    6   20 1
-    21    6   21 1
-    22    7   22 1
-    23    7   23 1
-    24   11   24 1
-    25   12   25 1
diff --git a/mol2files_sybyl/mobley_8311321.mol2 b/mol2files_sybyl/mobley_8311321.mol2
deleted file mode 100644
index 9087fb4a..00000000
--- a/mol2files_sybyl/mobley_8311321.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-chlorodifluoromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0000    0.0000    0.0000 C.3       1 MOL         0.5252
-      2 F1         -1.3188   -0.3121   -0.0160 F         1 MOL        -0.2195
-      3 F2          0.5088   -0.4893    1.1571 F         1 MOL        -0.2195
-      4 Cl1         0.8152   -0.7284   -1.3800 Cl        1 MOL        -0.1944
-      5 H1          0.1169    1.0867   -0.0180 H         1 MOL         0.1083
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_8320545.mol2 b/mol2files_sybyl/mobley_8320545.mol2
deleted file mode 100644
index e99ace38..00000000
--- a/mol2files_sybyl/mobley_8320545.mol2
+++ /dev/null
@@ -1,27 +0,0 @@
-@<TRIPOS>MOLECULE
-nitroethane
-   10     9     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0401    0.6659    0.8691 C.3       1 MOL        -0.1088
-      2 C2          0.4809   -0.0186    2.1108 C.3       1 MOL        -0.0733
-      3 N1          1.8781   -0.4078    1.8635 N.pl3     1 MOL         0.2272
-      4 O1          2.0903   -1.5390    1.3911 O.3       1 MOL        -0.2100
-      5 O2          2.7633    0.4263    2.1255 O.2       1 MOL        -0.2100
-      6 H1          0.5470    1.5596    0.6301 H         1 MOL         0.0631
-      7 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0631
-      8 H3         -1.0808    0.9726    1.0135 H         1 MOL         0.0631
-      9 H4         -0.0661   -0.9360    2.3389 H         1 MOL         0.0928
-     10 H5          0.4875    0.6452    2.9782 H         1 MOL         0.0928
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    3    5 2
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
diff --git a/mol2files_sybyl/mobley_8337722.mol2 b/mol2files_sybyl/mobley_8337722.mol2
deleted file mode 100644
index 6f5386a8..00000000
--- a/mol2files_sybyl/mobley_8337722.mol2
+++ /dev/null
@@ -1,70 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_016
-   31    31     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.9420   -0.4470   -1.3190 C.3       1 MOL        -0.0764
-      2 C2         -1.2800   -1.0230    0.0550 C.3       1 MOL        -0.0764
-      3 C3          1.0100    0.7950   -0.3200 C.3       1 MOL        -0.1094
-      4 C4          0.5530   -0.1350   -1.4480 C.3       1 MOL        -0.0617
-      5 C5         -0.8220   -0.0980    1.1900 C.3       1 MOL        -0.0517
-      6 C6          0.6750    0.2270    1.0600 C.3       1 MOL         0.1431
-      7 C7          0.8600    0.4800   -2.8130 C.3       1 MOL        -0.0901
-      8 C8         -2.6460   -0.9290    2.7020 C.3       1 MOL        -0.0886
-      9 C9         -0.4000   -2.0510    2.7100 C.3       1 MOL        -0.0886
-     10 C10        -1.1410   -0.7280    2.5490 C.3       1 MOL        -0.0667
-     11 O1          1.0370    1.1850    2.0520 O.3       1 MOL        -0.6018
-     12 H1         -1.2430   -1.1620   -2.0940 H         1 MOL         0.0417
-     13 H2         -1.5310    0.4650   -1.4820 H         1 MOL         0.0417
-     14 H3         -2.3620   -1.1860    0.1190 H         1 MOL         0.0442
-     15 H4         -0.8050   -2.0070    0.1600 H         1 MOL         0.0442
-     16 H5          2.0920    0.9710   -0.3870 H         1 MOL         0.0462
-     17 H6          0.5460    1.7850   -0.4310 H         1 MOL         0.0462
-     18 H7          1.1130   -1.0760   -1.3690 H         1 MOL         0.0467
-     19 H8         -1.3870    0.8410    1.1330 H         1 MOL         0.0607
-     20 H9          1.2720   -0.6780    1.2350 H         1 MOL         0.0337
-     21 H10         0.3200    1.4190   -2.9250 H         1 MOL         0.0350
-     22 H11         0.5540   -0.2040   -3.6030 H         1 MOL         0.0350
-     23 H12         1.9280    0.6710   -2.9000 H         1 MOL         0.0350
-     24 H13        -3.0380   -1.6120    1.9400 H         1 MOL         0.0320
-     25 H14        -3.1780    0.0230    2.6100 H         1 MOL         0.0320
-     26 H15        -2.8800   -1.3500    3.6860 H         1 MOL         0.0320
-     27 H16        -0.7050   -2.7760    1.9480 H         1 MOL         0.0320
-     28 H17        -0.6000   -2.4880    3.6940 H         1 MOL         0.0320
-     29 H18         0.6820   -1.9050    2.6230 H         1 MOL         0.0320
-     30 H19        -0.8010   -0.0410    3.3310 H         1 MOL         0.0697
-     31 H20         1.9910    1.3340    1.9560 H         1 MOL         0.3970
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    4 1
-     3    2    5 1
-     4    3    4 1
-     5    3    6 1
-     6    4    7 1
-     7    5    6 1
-     8    5   10 1
-     9    6   11 1
-    10    8   10 1
-    11    9   10 1
-    12    1   12 1
-    13    1   13 1
-    14    2   14 1
-    15    2   15 1
-    16    3   16 1
-    17    3   17 1
-    18    4   18 1
-    19    5   19 1
-    20    6   20 1
-    21    7   21 1
-    22    7   22 1
-    23    7   23 1
-    24    8   24 1
-    25    8   25 1
-    26    8   26 1
-    27    9   27 1
-    28    9   28 1
-    29    9   29 1
-    30   10   30 1
-    31   11   31 1
diff --git a/mol2files_sybyl/mobley_8337977.mol2 b/mol2files_sybyl/mobley_8337977.mol2
deleted file mode 100644
index 9a4ecae4..00000000
--- a/mol2files_sybyl/mobley_8337977.mol2
+++ /dev/null
@@ -1,45 +0,0 @@
-@<TRIPOS>MOLECULE
-4_methylpentan_2_one
-   19    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.9781   -0.5487    0.5989 C.2       1 MOL         0.5620
-      2 C2          0.6384   -1.2141    0.4164 C.3       1 MOL        -0.2005
-      3 C3          4.7488   -1.8026    0.2531 C.3       1 MOL        -0.0916
-      4 C4          5.1204   -1.4658    2.7050 C.3       1 MOL        -0.0916
-      5 C5          2.8340   -1.0707    1.7426 C.3       1 MOL        -0.1759
-      6 C6          4.3444   -0.9798    1.4791 C.3       1 MOL        -0.0559
-      7 O1          2.3244    0.3840   -0.1242 O.2       1 MOL        -0.5301
-      8 H1          0.0365   -1.0776    1.3180 H         1 MOL         0.0618
-      9 H2          0.1150   -0.7636   -0.4316 H         1 MOL         0.0618
-     10 H3          0.7820   -2.2784    0.2151 H         1 MOL         0.0618
-     11 H4          5.8276   -1.7299    0.0779 H         1 MOL         0.0374
-     12 H5          4.4999   -2.8612    0.3851 H         1 MOL         0.0374
-     13 H6          4.2438   -1.4476   -0.6506 H         1 MOL         0.0374
-     14 H7          6.2000   -1.3920    2.5366 H         1 MOL         0.0374
-     15 H8          4.8839   -2.5100    2.9374 H         1 MOL         0.0374
-     16 H9          4.8784   -0.8593    3.5843 H         1 MOL         0.0374
-     17 H10         2.5709   -0.4739    2.6240 H         1 MOL         0.0626
-     18 H11         2.5499   -2.1106    1.9412 H         1 MOL         0.0626
-     19 H12         4.6222    0.0661    1.2978 H         1 MOL         0.0485
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    5 1
-     3    1    7 2
-     4    3    6 1
-     5    4    6 1
-     6    5    6 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    6   19 1
diff --git a/mol2files_sybyl/mobley_8426916.mol2 b/mol2files_sybyl/mobley_8426916.mol2
deleted file mode 100644
index 9a749537..00000000
--- a/mol2files_sybyl/mobley_8426916.mol2
+++ /dev/null
@@ -1,39 +0,0 @@
-@<TRIPOS>MOLECULE
-diethylamine
-   16    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.6400    0.2434    3.4650 C.3       1 MOL        -0.1004
-      2 C2          3.6761   -0.0439    1.1397 C.3       1 MOL        -0.1004
-      3 C3          0.0815    0.3848    2.1354 C.3       1 MOL         0.1654
-      4 C4          2.1909    0.2437    0.9992 C.3       1 MOL         0.1654
-      5 N1          1.5069    0.1164    2.2786 N.3       1 MOL        -0.8257
-      6 H1         -0.5399   -0.7716    3.8640 H         1 MOL         0.0365
-      7 H2         -0.2447    0.9444    4.2079 H         1 MOL         0.0365
-      8 H3         -1.7072    0.4522    3.3389 H         1 MOL         0.0365
-      9 H4          4.1517    0.6584    1.8326 H         1 MOL         0.0365
-     10 H5          3.8508   -1.0604    1.5081 H         1 MOL         0.0365
-     11 H6          4.1723    0.0526    0.1686 H         1 MOL         0.0365
-     12 H7         -0.0568    1.3973    1.7427 H         1 MOL         0.0295
-     13 H8         -0.3445   -0.3111    1.4053 H         1 MOL         0.0295
-     14 H9          1.7436   -0.4510    0.2809 H         1 MOL         0.0295
-     15 H10         2.0433    1.2568    0.6111 H         1 MOL         0.0295
-     16 H11         1.9074    0.7795    2.9412 H         1 MOL         0.3586
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    4 1
-     3    3    5 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    5   16 1
diff --git a/mol2files_sybyl/mobley_8427539.mol2 b/mol2files_sybyl/mobley_8427539.mol2
deleted file mode 100644
index 7bec6db3..00000000
--- a/mol2files_sybyl/mobley_8427539.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-GLN
-   12    11     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 C4          0.6600    1.0100   -1.5600 C.3       1 MOL     -0.100500
-      2 H1          1.2200    0.1700   -1.9800 H         1 MOL      0.036500
-      3 H2         -0.3300    1.0100   -2.0300 H         1 MOL      0.037500
-      4 H3          1.1300    1.9600   -1.8300 H         1 MOL      0.046400
-      5 C3          0.5100    1.0500   -0.0400 C.3       1 MOL     -0.153400
-      6 H4         -0.0500    1.9200    0.3200 H         1 MOL      0.078100
-      7 H5          1.4800    1.1700    0.4400 H         1 MOL      0.077300
-      8 C1         -0.0300   -0.2800    0.4700 C.2       1 MOL      0.655800
-      9 O1         -0.2000   -0.4400    1.6700 O.2       1 MOL     -0.622900
-     10 N2         -0.2400   -1.2300   -0.4400 N.am      1 MOL     -0.676500
-     11 H6         -0.2300   -1.0600   -1.4300 H         1 MOL      0.306500
-     12 H7         -0.7400   -2.0300   -0.0700 H         1 MOL      0.315400
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    1    3 1   
-     3    1    4 1   
-     4    1    5 1   
-     5    5    6 1   
-     6    5    7 1   
-     7    5    8 1   
-     8    8    9 2   
-     9    8   10 am  
-    10   10   11 1   
-    11   10   12 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 GLN         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_8436428.mol2 b/mol2files_sybyl/mobley_8436428.mol2
deleted file mode 100644
index acc214a0..00000000
--- a/mol2files_sybyl/mobley_8436428.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-24_dimethylpentane
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.7459    1.5253   -1.1965 C.3       1 MOL        -0.0873
-      2 C2         -0.2011   -0.4405   -1.0963 C.3       1 MOL        -0.0873
-      3 C3         -2.8543    0.8035    1.2721 C.3       1 MOL        -0.0873
-      4 C4         -3.7386   -1.5303    1.4504 C.3       1 MOL        -0.0873
-      5 C5         -2.6543   -0.8084   -0.6980 C.3       1 MOL        -0.0702
-      6 C6         -1.6117    0.0267   -1.4683 C.3       1 MOL        -0.0658
-      7 C7         -2.6485   -0.6472    0.8355 C.3       1 MOL        -0.0658
-      8 H1         -0.9470    2.0836   -1.6964 H         1 MOL         0.0320
-      9 H2         -2.6961    1.9153   -1.5731 H         1 MOL         0.0320
-     10 H3         -1.6882    1.7410   -0.1243 H         1 MOL         0.0320
-     11 H4          0.5544    0.1117   -1.6654 H         1 MOL         0.0320
-     12 H5          0.0004   -0.2893   -0.0303 H         1 MOL         0.0320
-     13 H6         -0.0724   -1.5051   -1.3187 H         1 MOL         0.0320
-     14 H7         -2.0191    1.4367    0.9581 H         1 MOL         0.0320
-     15 H8         -3.7758    1.2183    0.8500 H         1 MOL         0.0320
-     16 H9         -2.9210    0.8749    2.3632 H         1 MOL         0.0320
-     17 H10        -3.7237   -1.4629    2.5434 H         1 MOL         0.0320
-     18 H11        -4.7346   -1.2313    1.1062 H         1 MOL         0.0320
-     19 H12        -3.5870   -2.5807    1.1801 H         1 MOL         0.0320
-     20 H13        -2.5022   -1.8697   -0.9376 H         1 MOL         0.0382
-     21 H14        -3.6538   -0.5522   -1.0753 H         1 MOL         0.0382
-     22 H15        -1.7363   -0.1422   -2.5442 H         1 MOL         0.0454
-     23 H16        -1.6874   -0.9947    1.2321 H         1 MOL         0.0454
-@<TRIPOS>BOND
-     1    1    6 1
-     2    2    6 1
-     3    3    7 1
-     4    4    7 1
-     5    5    6 1
-     6    5    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
-    22    7   23 1
diff --git a/mol2files_sybyl/mobley_8449031.mol2 b/mol2files_sybyl/mobley_8449031.mol2
deleted file mode 100644
index 1a9490f3..00000000
--- a/mol2files_sybyl/mobley_8449031.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-triethylamine
-   22    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.1669   -1.4792    0.9426 C.3       1 MOL        -0.1002
-      2 C2          0.9999    1.8471    2.5380 C.3       1 MOL        -0.1002
-      3 C3          2.8801   -1.9413    2.1938 C.3       1 MOL        -0.1002
-      4 C4         -0.2717   -0.2549    1.0309 C.3       1 MOL         0.1697
-      5 C5          1.7513    0.6707    1.9381 C.3       1 MOL         0.1697
-      6 C6          1.6567   -1.6543    1.3398 C.3       1 MOL         0.1697
-      7 N1          0.9013   -0.5170    1.8640 N.3       1 MOL        -0.7322
-      8 H1         -0.6358   -2.3270    0.4968 H         1 MOL         0.0365
-      9 H2         -1.5255   -1.7814    1.9324 H         1 MOL         0.0365
-     10 H3         -2.0405   -1.2633    0.3191 H         1 MOL         0.0365
-     11 H4          0.1271    2.1106    1.9311 H         1 MOL         0.0365
-     12 H5          0.6562    1.6227    3.5535 H         1 MOL         0.0365
-     13 H6          1.6522    2.7247    2.5892 H         1 MOL         0.0365
-     14 H7          3.5596   -1.0826    2.2137 H         1 MOL         0.0365
-     15 H8          2.5978   -2.1791    3.2250 H         1 MOL         0.0365
-     16 H9          3.4301   -2.7970    1.7891 H         1 MOL         0.0365
-     17 H10        -0.8319    0.5862    1.4518 H         1 MOL         0.0325
-     18 H11         0.0569    0.0387    0.0285 H         1 MOL         0.0325
-     19 H12         2.6342    0.4446    2.5447 H         1 MOL         0.0325
-     20 H13         2.1011    0.9266    0.9327 H         1 MOL         0.0325
-     21 H14         1.0076   -2.5355    1.3113 H         1 MOL         0.0325
-     22 H15         1.9634   -1.4395    0.3110 H         1 MOL         0.0325
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    5 1
-     3    3    6 1
-     4    4    7 1
-     5    5    7 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    6   22 1
diff --git a/mol2files_sybyl/mobley_8492526.mol2 b/mol2files_sybyl/mobley_8492526.mol2
deleted file mode 100644
index 11129d33..00000000
--- a/mol2files_sybyl/mobley_8492526.mol2
+++ /dev/null
@@ -1,39 +0,0 @@
-@<TRIPOS>MOLECULE
-pentanal
-   16    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.9375   -4.1331    1.7331 C.2       1 MOL         0.5602
-      2 C2          1.0280   -0.2936    0.2373 C.3       1 MOL        -0.0900
-      3 C3          2.5434   -3.6685    1.3866 C.3       1 MOL        -0.1975
-      4 C4          1.0766   -1.7593    0.6390 C.3       1 MOL        -0.0799
-      5 C5          2.4920   -2.1884    1.0222 C.3       1 MOL        -0.0719
-      6 O1          4.9391   -3.4264    1.6979 O.2       1 MOL        -0.5227
-      7 H1          4.0121   -5.1919    2.0358 H         1 MOL        -0.0094
-      8 H2          0.0065   -0.0086   -0.0335 H         1 MOL         0.0336
-      9 H3          1.6740   -0.1017   -0.6253 H         1 MOL         0.0336
-     10 H4          1.3532    0.3501    1.0609 H         1 MOL         0.0336
-     11 H5          2.1912   -4.2811    0.5496 H         1 MOL         0.0675
-     12 H6          1.9039   -3.8723    2.2521 H         1 MOL         0.0675
-     13 H7          0.7142   -2.3725   -0.1944 H         1 MOL         0.0403
-     14 H8          0.3962   -1.9237    1.4827 H         1 MOL         0.0403
-     15 H9          2.8444   -1.5867    1.8694 H         1 MOL         0.0474
-     16 H10         3.1774   -1.9892    0.1887 H         1 MOL         0.0474
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    6 2
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    4   13 1
-    13    4   14 1
-    14    5   15 1
-    15    5   16 1
diff --git a/mol2files_sybyl/mobley_8522124.mol2 b/mol2files_sybyl/mobley_8522124.mol2
deleted file mode 100644
index 2eb014c3..00000000
--- a/mol2files_sybyl/mobley_8522124.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-oct_1_yne
-   22    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -4.9724    3.2429   -6.2019 C.1       1 MOL        -0.1626
-      2 C2         -4.4143    2.2586   -5.8008 C.1       1 MOL        -0.1303
-      3 C3         -0.6982   -0.8414   -0.0464 C.3       1 MOL        -0.0898
-      4 C4         -3.7326    1.0515   -5.3132 C.3       1 MOL        -0.0094
-      5 C5         -1.1946   -1.0247   -1.4717 C.3       1 MOL        -0.0781
-      6 C6         -3.2353    1.2404   -3.8801 C.3       1 MOL        -0.0737
-      7 C7         -1.9657    0.2020   -1.9583 C.3       1 MOL        -0.0772
-      8 C8         -2.4920    0.0002   -3.3803 C.3       1 MOL        -0.0785
-      9 H1         -5.4686    4.1157   -6.5568 H         1 MOL         0.1630
-     10 H2         -0.0255    0.0190    0.0271 H         1 MOL         0.0319
-     11 H3         -0.1496   -1.7301    0.2811 H         1 MOL         0.0319
-     12 H4         -1.5340   -0.6844    0.6430 H         1 MOL         0.0319
-     13 H5         -4.4211    0.1997   -5.3583 H         1 MOL         0.0573
-     14 H6         -2.8881    0.8176   -5.9719 H         1 MOL         0.0573
-     15 H7         -0.3378   -1.2113   -2.1295 H         1 MOL         0.0376
-     16 H8         -1.8378   -1.9113   -1.5172 H         1 MOL         0.0376
-     17 H9         -4.0844    1.4521   -3.2177 H         1 MOL         0.0468
-     18 H10        -2.5711    2.1128   -3.8298 H         1 MOL         0.0468
-     19 H11        -1.3117    1.0820   -1.9300 H         1 MOL         0.0399
-     20 H12        -2.8049    0.4012   -1.2807 H         1 MOL         0.0399
-     21 H13        -3.1652   -0.8654   -3.4034 H         1 MOL         0.0389
-     22 H14        -1.6552   -0.2226   -4.0535 H         1 MOL         0.0389
-@<TRIPOS>BOND
-     1    1    2 3
-     2    2    4 1
-     3    3    5 1
-     4    4    6 1
-     5    5    7 1
-     6    6    8 1
-     7    7    8 1
-     8    1    9 1
-     9    3   10 1
-    10    3   11 1
-    11    3   12 1
-    12    4   13 1
-    13    4   14 1
-    14    5   15 1
-    15    5   16 1
-    16    6   17 1
-    17    6   18 1
-    18    7   19 1
-    19    7   20 1
-    20    8   21 1
-    21    8   22 1
diff --git a/mol2files_sybyl/mobley_8525830.mol2 b/mol2files_sybyl/mobley_8525830.mol2
deleted file mode 100644
index 1243708e..00000000
--- a/mol2files_sybyl/mobley_8525830.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-1_iodopentane
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.1273   -1.4901    1.6197 C.3       1 MOL        -0.0907
-      2 C2          0.2359   -0.3611    2.1135 C.3       1 MOL        -0.0778
-      3 C3         -0.5623   -0.7172    3.3696 C.3       1 MOL        -0.0790
-      4 C4         -1.4777    0.4130    3.8477 C.3       1 MOL        -0.0734
-      5 C5         -2.2761   -0.0120    5.0805 C.3       1 MOL         0.0725
-      6 I1         -3.5734    1.5631    5.7195 I         1 MOL        -0.2571
-      7 H1          0.5383   -2.3412    1.2661 H         1 MOL         0.0332
-      8 H2          1.7428   -1.1437    0.7832 H         1 MOL         0.0332
-      9 H3          1.7976   -1.8371    2.4123 H         1 MOL         0.0332
-     10 H4         -0.4466   -0.0576    1.3111 H         1 MOL         0.0386
-     11 H5          0.8668    0.5073    2.3381 H         1 MOL         0.0386
-     12 H6          0.1487   -0.9645    4.1677 H         1 MOL         0.0422
-     13 H7         -1.1557   -1.6208    3.1841 H         1 MOL         0.0422
-     14 H8         -0.8726    1.2981    4.0803 H         1 MOL         0.0518
-     15 H9         -2.1679    0.6971    3.0449 H         1 MOL         0.0518
-     16 H10        -1.5952   -0.2739    5.8980 H         1 MOL         0.0704
-     17 H11        -2.8718   -0.9031    4.8534 H         1 MOL         0.0704
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    4   14 1
-    14    4   15 1
-    15    5   16 1
-    16    5   17 1
diff --git a/mol2files_sybyl/mobley_852937.mol2 b/mol2files_sybyl/mobley_852937.mol2
deleted file mode 100644
index ad907198..00000000
--- a/mol2files_sybyl/mobley_852937.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-4_fluorophenol
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1612
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1612
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1286
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1286
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL         0.1114
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL         0.0890
-      7 O1          1.9057   -1.0662   -1.4658 O.3       1 MOL        -0.4959
-      8 F1          1.8324   -0.9378    4.0227 F         1 MOL        -0.1429
-      9 H1         -0.0038    0.0018    0.0059 H         1 MOL         0.1477
-     10 H2          3.7723   -2.0626    0.1035 H         1 MOL         0.1477
-     11 H3         -0.0326    0.0575    2.4807 H         1 MOL         0.1508
-     12 H4          3.7362   -2.0021    2.5792 H         1 MOL         0.1508
-     13 H5          2.6765   -1.5863   -1.7576 H         1 MOL         0.4212
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_8558116.mol2 b/mol2files_sybyl/mobley_8558116.mol2
deleted file mode 100644
index 3f16df9d..00000000
--- a/mol2files_sybyl/mobley_8558116.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-N_methylmorpholine
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.3521    0.2583   -1.0073 C.3       1 MOL         0.1238
-      2 C2         -1.2153   -1.2330   -2.0646 C.3       1 MOL         0.1238
-      3 C3         -0.4555    1.4387   -1.5394 C.3       1 MOL         0.1103
-      4 C4         -1.9854   -0.0174   -2.5727 C.3       1 MOL         0.1103
-      5 C5          0.9621   -2.0406   -1.4116 C.3       1 MOL         0.1474
-      6 N1          0.2058   -0.8932   -1.9086 N.3       1 MOL        -0.7102
-      7 O1         -1.8315    1.0804   -1.6724 O.3       1 MOL        -0.4172
-      8 H1          1.4067    0.5486   -0.9351 H         1 MOL         0.0517
-      9 H2          0.0018   -0.0034   -0.0003 H         1 MOL         0.0517
-     10 H3         -1.6332   -1.5566   -1.1025 H         1 MOL         0.0517
-     11 H4         -1.3306   -2.0560   -2.7792 H         1 MOL         0.0517
-     12 H5         -0.3964    2.2771   -0.8376 H         1 MOL         0.0517
-     13 H6         -0.0730    1.7872   -2.5064 H         1 MOL         0.0517
-     14 H7         -1.6546    0.2813   -3.5748 H         1 MOL         0.0517
-     15 H8         -3.0531   -0.2512   -2.6325 H         1 MOL         0.0517
-     16 H9          0.8067   -2.1675   -0.3365 H         1 MOL         0.0328
-     17 H10         2.0303   -1.8979   -1.5972 H         1 MOL         0.0328
-     18 H11         0.6429   -2.9534   -1.9225 H         1 MOL         0.0328
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    6 1
-     3    2    4 1
-     4    2    6 1
-     5    3    7 1
-     6    4    7 1
-     7    5    6 1
-     8    1    8 1
-     9    1    9 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    3   13 1
-    14    4   14 1
-    15    4   15 1
-    16    5   16 1
-    17    5   17 1
-    18    5   18 1
diff --git a/mol2files_sybyl/mobley_8573194.mol2 b/mol2files_sybyl/mobley_8573194.mol2
deleted file mode 100644
index 8351474b..00000000
--- a/mol2files_sybyl/mobley_8573194.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-butyraldehyde
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.7209    1.9254   -2.5423 C.2       1 MOL         0.5605
-      2 C2         -0.0377   -0.3343   -1.0417 C.3       1 MOL        -0.0932
-      3 C3          2.0587    0.9330   -1.6172 C.3       1 MOL        -0.1981
-      4 C4          0.5947    0.6927   -1.9665 C.3       1 MOL        -0.0718
-      5 O1          2.1550    2.5135   -3.4576 O.2       1 MOL        -0.5227
-      6 H1          3.7919    2.1026   -2.3432 H         1 MOL        -0.0092
-      7 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0360
-      8 H3         -1.0870   -0.4910   -1.3103 H         1 MOL         0.0360
-      9 H4          0.4787   -1.2969   -1.1129 H         1 MOL         0.0360
-     10 H5          2.1501    1.3219   -0.5973 H         1 MOL         0.0675
-     11 H6          2.6253   -0.0025   -1.6780 H         1 MOL         0.0675
-     12 H7          0.0348    1.6332   -1.8999 H         1 MOL         0.0458
-     13 H8          0.5092    0.3471   -3.0037 H         1 MOL         0.0458
-@<TRIPOS>BOND
-     1    1    3 1
-     2    1    5 2
-     3    2    4 1
-     4    3    4 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
-     8    2    9 1
-     9    3   10 1
-    10    3   11 1
-    11    4   12 1
-    12    4   13 1
diff --git a/mol2files_sybyl/mobley_8578590.mol2 b/mol2files_sybyl/mobley_8578590.mol2
deleted file mode 100644
index c08ba721..00000000
--- a/mol2files_sybyl/mobley_8578590.mol2
+++ /dev/null
@@ -1,27 +0,0 @@
-@<TRIPOS>MOLECULE
-dimethyl_sulfoxide
-   10     9     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8479   -0.5795    0.3725 C.3       1 MOL        -0.1242
-      2 C2          1.5006    1.5517    1.8674 C.3       1 MOL        -0.1242
-      3 O1          2.3866   -0.8809    2.5398 O.2       1 MOL        -0.5066
-      4 S1          1.1185   -0.1984    2.1203 S.o       1 MOL         0.2652
-      5 H1          1.2143   -1.5868    0.1627 H         1 MOL         0.0817
-      6 H2          1.3889    0.1468   -0.2377 H         1 MOL         0.0817
-      7 H3         -0.2211   -0.5211    0.1574 H         1 MOL         0.0817
-      8 H4          0.6337    2.1537    2.1484 H         1 MOL         0.0817
-      9 H5          1.7401    1.7148    0.8146 H         1 MOL         0.0817
-     10 H6          2.3572    1.8218    2.4885 H         1 MOL         0.0817
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    4 2
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
diff --git a/mol2files_sybyl/mobley_859464.mol2 b/mol2files_sybyl/mobley_859464.mol2
deleted file mode 100644
index 9960555d..00000000
--- a/mol2files_sybyl/mobley_859464.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-isobutyl_acetate
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.9553    2.5470    2.0634 C.2       1 MOL         0.6311
-      2 C2          3.7244    1.9940    3.2248 C.3       1 MOL        -0.1499
-      3 C3          1.0311   -0.3733   -0.2606 C.3       1 MOL        -0.0875
-      4 C4          1.1230    1.1728   -2.2352 C.3       1 MOL        -0.0875
-      5 C5          1.9991    1.9493   -0.0132 C.3       1 MOL         0.1396
-      6 C6          1.8182    0.7470   -0.9439 C.3       1 MOL        -0.0798
-      7 O1          2.5971    3.7134    1.9718 O.2       1 MOL        -0.5377
-      8 O2          2.7244    1.5597    1.1457 O.3       1 MOL        -0.4435
-      9 H1          4.6916    1.6170    2.8834 H         1 MOL         0.0741
-     10 H2          3.1489    1.1993    3.7062 H         1 MOL         0.0741
-     11 H3          3.8984    2.7889    3.9559 H         1 MOL         0.0741
-     12 H4          0.9100   -1.2282   -0.9346 H         1 MOL         0.0369
-     13 H5          0.0331   -0.0328    0.0360 H         1 MOL         0.0369
-     14 H6          1.5481   -0.7302    0.6361 H         1 MOL         0.0369
-     15 H7          1.0182    0.3238   -2.9191 H         1 MOL         0.0369
-     16 H8          1.7010    1.9469   -2.7509 H         1 MOL         0.0369
-     17 H9          0.1227    1.5724   -2.0360 H         1 MOL         0.0369
-     18 H10         2.5635    2.7424   -0.5149 H         1 MOL         0.0569
-     19 H11         1.0314    2.3549    0.3013 H         1 MOL         0.0569
-     20 H12         2.8091    0.3465   -1.1933 H         1 MOL         0.0582
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    7 2
-     3    1    8 1
-     4    3    6 1
-     5    4    6 1
-     6    5    6 1
-     7    5    8 1
-     8    2    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    4   17 1
-    17    5   18 1
-    18    5   19 1
-    19    6   20 1
diff --git a/mol2files_sybyl/mobley_8668219.mol2 b/mol2files_sybyl/mobley_8668219.mol2
deleted file mode 100644
index 3b66b367..00000000
--- a/mol2files_sybyl/mobley_8668219.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-23_dimethylpentane
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -3.0280    2.9023    1.4721 C.3       1 MOL        -0.0891
-      2 C2          0.7603    0.4898    2.3196 C.3       1 MOL        -0.0867
-      3 C3          0.5925    0.7760   -0.1614 C.3       1 MOL        -0.0867
-      4 C4         -0.3363    3.4247    2.5964 C.3       1 MOL        -0.0868
-      5 C5         -1.8882    1.9003    1.3587 C.3       1 MOL        -0.0731
-      6 C6          0.6708    1.5110    1.1823 C.3       1 MOL        -0.0609
-      7 C7         -0.4824    2.5419    1.3488 C.3       1 MOL        -0.0574
-      8 H1         -3.9879    2.3937    1.3351 H         1 MOL         0.0316
-      9 H2         -3.0487    3.3796    2.4559 H         1 MOL         0.0316
-     10 H3         -2.9457    3.6807    0.7070 H         1 MOL         0.0316
-     11 H4          0.9046    0.9779    3.2876 H         1 MOL         0.0322
-     12 H5          1.6146   -0.1790    2.1655 H         1 MOL         0.0322
-     13 H6         -0.1377   -0.1328    2.3785 H         1 MOL         0.0322
-     14 H7          1.5023    0.1889   -0.3288 H         1 MOL         0.0322
-     15 H8          0.4991    1.4848   -0.9906 H         1 MOL         0.0322
-     16 H9         -0.2546    0.0840   -0.2009 H         1 MOL         0.0322
-     17 H10        -1.1334    4.1708    2.6590 H         1 MOL         0.0323
-     18 H11        -0.3458    2.8313    3.5157 H         1 MOL         0.0323
-     19 H12         0.6117    3.9738    2.5685 H         1 MOL         0.0323
-     20 H13        -2.0255    1.3422    0.4234 H         1 MOL         0.0369
-     21 H14        -1.9711    1.1645    2.1668 H         1 MOL         0.0369
-     22 H15         1.6169    2.0664    1.1667 H         1 MOL         0.0411
-     23 H16        -0.4445    3.2144    0.4800 H         1 MOL         0.0410
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    6 1
-     3    3    6 1
-     4    4    7 1
-     5    5    7 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
-    21    6   22 1
-    22    7   23 1
diff --git a/mol2files_sybyl/mobley_8685905.mol2 b/mol2files_sybyl/mobley_8685905.mol2
deleted file mode 100644
index b0a1c84f..00000000
--- a/mol2files_sybyl/mobley_8685905.mol2
+++ /dev/null
@@ -1,23 +0,0 @@
-@<TRIPOS>MOLECULE
-teflurane
-    8     7     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0000    0.0000    0.0000 C.3       1 MOL         0.2129
-      2 C2          1.1450   -0.9753    0.0357 C.3       1 MOL         0.6252
-      3 F1          0.1227    0.7895   -1.0975 F         1 MOL        -0.1849
-      4 F2          1.1596   -1.7650   -1.0597 F         1 MOL        -0.2221
-      5 F3          1.0922   -1.7704    1.1249 F         1 MOL        -0.2221
-      6 F4          2.3235   -0.3129    0.0699 F         1 MOL        -0.2221
-      7 Br1        -0.0054    1.1058    1.5969 Br        1 MOL        -0.1071
-      8 H1         -0.9664   -0.5085   -0.0431 H         1 MOL         0.1204
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    7 1
-     4    2    4 1
-     5    2    5 1
-     6    2    6 1
-     7    1    8 1
diff --git a/mol2files_sybyl/mobley_8691603.mol2 b/mol2files_sybyl/mobley_8691603.mol2
deleted file mode 100644
index c8911669..00000000
--- a/mol2files_sybyl/mobley_8691603.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-m_cresol
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8324   -0.3948    0.5751 C.ar      1 MOL        -0.0885
-      2 C2          1.8991   -1.0135   -0.0768 C.ar      1 MOL        -0.1665
-      3 C3          0.8349   -0.2829    1.9655 C.ar      1 MOL        -0.2182
-      4 C4          2.9708   -1.4085    2.0522 C.ar      1 MOL        -0.1588
-      5 C5          2.9683   -1.5204    0.6618 C.ar      1 MOL        -0.0334
-      6 C6          1.9042   -0.7896    2.7040 C.ar      1 MOL         0.1270
-      7 C7          4.1088   -2.1816   -0.0352 C.3       1 MOL        -0.0633
-      8 O1          1.9063   -0.6804    4.0607 O.3       1 MOL        -0.5007
-      9 H1         -0.0005   -0.0006    0.0002 H         1 MOL         0.1317
-     10 H2          1.8886   -1.0964   -1.1604 H         1 MOL         0.1330
-     11 H3          0.0010    0.1999    2.4675 H         1 MOL         0.1325
-     12 H4          3.8030   -1.8026    2.6305 H         1 MOL         0.1495
-     13 H5          4.8778   -2.4794    0.6881 H         1 MOL         0.0456
-     14 H6          3.7787   -3.0757   -0.5800 H         1 MOL         0.0456
-     15 H7          4.5671   -1.5110   -0.7739 H         1 MOL         0.0456
-     16 H8          1.2264   -0.0343    4.3256 H         1 MOL         0.4188
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    4    5 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
diff --git a/mol2files_sybyl/mobley_8705848.mol2 b/mol2files_sybyl/mobley_8705848.mol2
deleted file mode 100644
index 090008c6..00000000
--- a/mol2files_sybyl/mobley_8705848.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-diisopropylamine
-   22    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.5223    0.8128    2.3475 C.3       1 MOL        -0.0983
-      2 C2          0.2123   -1.1982    3.1014 C.3       1 MOL        -0.0983
-      3 C3          1.4936   -0.5319   -0.8801 C.3       1 MOL        -0.0983
-      4 C4          3.6370   -1.7246   -0.3216 C.3       1 MOL        -0.0983
-      5 C5          0.8957   -0.5123    1.9227 C.3       1 MOL         0.1795
-      6 C6          2.5397   -0.8011    0.1980 C.3       1 MOL         0.1795
-      7 N1          1.9159   -1.4005    1.3674 N.3       1 MOL        -0.8299
-      8 H1          0.7592    1.4900    2.7463 H         1 MOL         0.0364
-      9 H2          2.2826    0.6690    3.1236 H         1 MOL         0.0364
-     10 H3          1.9979    1.3129    1.4966 H         1 MOL         0.0364
-     11 H4         -0.2487   -2.1428    2.7921 H         1 MOL         0.0364
-     12 H5         -0.5790   -0.5619    3.5121 H         1 MOL         0.0364
-     13 H6          0.9210   -1.4160    3.9086 H         1 MOL         0.0364
-     14 H7          1.9545   -0.0623   -1.7560 H         1 MOL         0.0364
-     15 H8          1.0084   -1.4571   -1.2113 H         1 MOL         0.0364
-     16 H9          0.7152    0.1452   -0.5116 H         1 MOL         0.0364
-     17 H10         4.3944   -1.9062    0.4491 H         1 MOL         0.0364
-     18 H11         4.1423   -1.2762   -1.1838 H         1 MOL         0.0364
-     19 H12         3.2342   -2.6944   -0.6352 H         1 MOL         0.0364
-     20 H13         0.1472   -0.3186    1.1462 H         1 MOL         0.0343
-     21 H14         2.9933    0.1500    0.4983 H         1 MOL         0.0343
-     22 H15         2.6238   -1.5747    2.0777 H         1 MOL         0.3583
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    5 1
-     3    3    6 1
-     4    4    6 1
-     5    5    7 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    6   21 1
-    21    7   22 1
diff --git a/mol2files_sybyl/mobley_8713762.mol2 b/mol2files_sybyl/mobley_8713762.mol2
deleted file mode 100644
index 5f25b784..00000000
--- a/mol2files_sybyl/mobley_8713762.mol2
+++ /dev/null
@@ -1,75 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08057_AM1BCC_v1_0
-   34    33     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.8490   -1.5246    2.4482 C.2       1 MOL         0.6835
-      2 C2          0.6523   -0.0081   -1.7773 C.3       1 MOL        -0.0900
-      3 C3         -3.6636    2.0713    2.8721 C.3       1 MOL        -0.0900
-      4 C4          0.7611   -6.2460    4.0639 C.3       1 MOL        -0.0881
-      5 C5          0.4717    0.0087   -0.2683 C.3       1 MOL        -0.0996
-      6 C6         -3.1413    0.7843    2.2550 C.3       1 MOL        -0.0996
-      7 C7          0.5905   -5.3656    2.8342 C.3       1 MOL        -0.0722
-      8 C8         -0.9268   -0.4628    0.1321 C.3       1 MOL         0.0931
-      9 C9         -1.6141    0.7783    2.1837 C.3       1 MOL         0.0931
-     10 C10         0.0051   -4.0061    3.2086 C.3       1 MOL         0.0003
-     11 N1         -1.1064   -0.4575    1.5890 N.am      1 MOL        -0.4624
-     12 O1         -1.0596   -1.4784    3.6556 O.2       1 MOL        -0.6050
-     13 S1         -0.1832   -2.9820    1.7200 S.3       1 MOL        -0.2700
-     14 H1          0.5218   -1.0190   -2.1764 H         1 MOL         0.0351
-     15 H2         -0.0719    0.6513   -2.2662 H         1 MOL         0.0351
-     16 H3          1.6572    0.3346   -2.0430 H         1 MOL         0.0351
-     17 H4         -3.2856    2.1992    3.8915 H         1 MOL         0.0351
-     18 H5         -3.3596    2.9409    2.2808 H         1 MOL         0.0351
-     19 H6         -4.7571    2.0549    2.9149 H         1 MOL         0.0351
-     20 H7          1.4366   -5.7809    4.7889 H         1 MOL         0.0368
-     21 H8         -0.2010   -6.4245    4.5549 H         1 MOL         0.0368
-     22 H9          1.1827   -7.2153    3.7803 H         1 MOL         0.0368
-     23 H10         0.6447    1.0253    0.1038 H         1 MOL         0.0480
-     24 H11         1.2359   -0.6263    0.1936 H         1 MOL         0.0480
-     25 H12        -3.5648    0.6674    1.2506 H         1 MOL         0.0480
-     26 H13        -3.4933   -0.0695    2.8460 H         1 MOL         0.0480
-     27 H14        -0.0645   -5.8809    2.1213 H         1 MOL         0.0512
-     28 H15         1.5682   -5.2413    2.3527 H         1 MOL         0.0512
-     29 H16        -1.6871    0.1931   -0.3092 H         1 MOL         0.0583
-     30 H17        -1.1222   -1.4617   -0.2691 H         1 MOL         0.0583
-     31 H18        -1.2495    1.6285    1.5955 H         1 MOL         0.0583
-     32 H19        -1.1992    0.8920    3.1924 H         1 MOL         0.0583
-     33 H20        -0.9737   -4.1383    3.6821 H         1 MOL         0.0792
-     34 H21         0.6676   -3.4958    3.9159 H         1 MOL         0.0792
-@<TRIPOS>BOND
-     1    1   11 am
-     2    1   12 2
-     3    1   13 1
-     4    2    5 1
-     5    3    6 1
-     6    4    7 1
-     7    5    8 1
-     8    6    9 1
-     9    7   10 1
-    10    8   11 1
-    11    9   11 1
-    12   10   13 1
-    13    2   14 1
-    14    2   15 1
-    15    2   16 1
-    16    3   17 1
-    17    3   18 1
-    18    3   19 1
-    19    4   20 1
-    20    4   21 1
-    21    4   22 1
-    22    5   23 1
-    23    5   24 1
-    24    6   25 1
-    25    6   26 1
-    26    7   27 1
-    27    7   28 1
-    28    8   29 1
-    29    8   30 1
-    30    9   31 1
-    31    9   32 1
-    32   10   33 1
-    33   10   34 1
diff --git a/mol2files_sybyl/mobley_8723116.mol2 b/mol2files_sybyl/mobley_8723116.mol2
deleted file mode 100644
index 3f7ef91d..00000000
--- a/mol2files_sybyl/mobley_8723116.mol2
+++ /dev/null
@@ -1,36 +0,0 @@
-@<TRIPOS>MOLECULE
-4_chloroaniline
-   14    14     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1885
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1885
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.0840
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.0840
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL         0.1498
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0292
-      7 N1          1.9055   -1.0670   -1.5149 N.pl3     1 MOL        -0.8277
-      8 Cl1         1.8274   -0.9276    4.4039 Cl        1 MOL        -0.1018
-      9 H1         -0.0058    0.0033    0.0094 H         1 MOL         0.1364
-     10 H2          3.7751   -2.0636    0.1080 H         1 MOL         0.1364
-     11 H3         -0.0399    0.0619    2.4672 H         1 MOL         0.1449
-     12 H4          3.7440   -2.0071    2.5658 H         1 MOL         0.1449
-     13 H5          1.1741   -0.6126   -2.0234 H         1 MOL         0.3956
-     14 H6          2.5948   -1.6219   -1.9806 H         1 MOL         0.3956
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
diff --git a/mol2files_sybyl/mobley_8746821.mol2 b/mol2files_sybyl/mobley_8746821.mol2
deleted file mode 100644
index 2948277a..00000000
--- a/mol2files_sybyl/mobley_8746821.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-23_dimethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1724   -0.3894    0.9968 C.ar      1 MOL        -0.2494
-      2 C2          1.2778    0.0093    1.7402 C.ar      1 MOL        -0.0921
-      3 C3         -0.7010   -1.2993    1.5704 C.ar      1 MOL         0.3947
-      4 C4          1.4732   -0.5069    3.0164 C.ar      1 MOL        -0.1858
-      5 C5          0.5416   -1.4116    3.4997 C.ar      1 MOL         0.4108
-      6 C6          2.6558   -0.0840    3.8176 C.3       1 MOL        -0.0552
-      7 C7          0.7005   -1.9988    4.8641 C.3       1 MOL        -0.1453
-      8 N1         -0.5443   -1.8226    2.8071 N.ar      1 MOL        -0.6662
-      9 H1         -0.0000    0.0001    0.0001 H         1 MOL         0.1419
-     10 H2          1.9804    0.7221    1.3173 H         1 MOL         0.1361
-     11 H3         -1.5787   -1.6417    1.0322 H         1 MOL         0.0203
-     12 H4          2.7291    1.0106    3.8449 H         1 MOL         0.0448
-     13 H5          2.5922   -0.4529    4.8502 H         1 MOL         0.0448
-     14 H6          3.5882   -0.4835    3.3961 H         1 MOL         0.0448
-     15 H7          1.4982   -1.4813    5.4094 H         1 MOL         0.0520
-     16 H8         -0.2284   -1.9164    5.4414 H         1 MOL         0.0520
-     17 H9          0.9492   -3.0658    4.8094 H         1 MOL         0.0520
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    8 ar
-     5    4    5 ar
-     6    4    6 1
-     7    5    7 1
-     8    5    8 ar
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_8764620.mol2 b/mol2files_sybyl/mobley_8764620.mol2
deleted file mode 100644
index acfd87b7..00000000
--- a/mol2files_sybyl/mobley_8764620.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-3_cyanopyridine
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.7211   -0.3125    3.7045 C.1       1 MOL         0.2320
-      2 C2          0.2061   -0.4420    0.9680 C.ar      1 MOL        -0.2510
-      3 C3          1.3347   -0.0801    1.6952 C.ar      1 MOL        -0.0541
-      4 C4         -0.6461   -1.3849    1.5199 C.ar      1 MOL         0.4162
-      5 C5          0.6597   -1.5966    3.3985 C.ar      1 MOL         0.4360
-      6 C6          1.5731   -0.6637    2.9345 C.ar      1 MOL        -0.1360
-      7 N1          3.6585   -0.0258    4.3333 N.1       1 MOL        -0.3502
-      8 N2         -0.4477   -1.9735    2.7207 N.ar      1 MOL        -0.6634
-      9 H1         -0.0003   -0.0012   -0.0005 H         1 MOL         0.1523
-     10 H2          2.0194    0.6572    1.2836 H         1 MOL         0.1520
-     11 H3         -1.5403   -1.7013    0.9930 H         1 MOL         0.0298
-     12 H4          0.7880   -2.0880    4.3587 H         1 MOL         0.0365
-@<TRIPOS>BOND
-     1    1    6 1
-     2    1    7 3
-     3    2    3 ar
-     4    2    4 ar
-     5    3    6 ar
-     6    4    8 ar
-     7    5    6 ar
-     8    5    8 ar
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
diff --git a/mol2files_sybyl/mobley_8785107.mol2 b/mol2files_sybyl/mobley_8785107.mol2
deleted file mode 100644
index 6d9895a7..00000000
--- a/mol2files_sybyl/mobley_8785107.mol2
+++ /dev/null
@@ -1,46 +0,0 @@
-@<TRIPOS>MOLECULE
-25_dimethyltetrahydrofuran
-   19    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.0426    0.3841    1.0264 C.3       1 MOL        -0.1062
-      2 C2         -1.3419    0.3843    1.6262 C.3       1 MOL        -0.1062
-      3 C3          0.7703   -0.5847    1.9435 C.3       1 MOL         0.1366
-      4 C4         -1.5100   -1.0786    2.0019 C.3       1 MOL         0.1366
-      5 C5          1.9442   -1.2789    1.2804 C.3       1 MOL        -0.1003
-      6 C6         -2.4703   -1.2999    3.1546 C.3       1 MOL        -0.1003
-      7 O1         -0.2022   -1.5600    2.3578 O.3       1 MOL        -0.4301
-      8 H1          0.0020   -0.0037    0.0010 H         1 MOL         0.0538
-      9 H2          0.5055    1.3745    1.0005 H         1 MOL         0.0538
-     10 H3         -1.3598    1.0223    2.5180 H         1 MOL         0.0538
-     11 H4         -2.1138    0.7369    0.9365 H         1 MOL         0.0538
-     12 H5          1.1154   -0.0695    2.8471 H         1 MOL         0.0521
-     13 H6         -1.8426   -1.6601    1.1348 H         1 MOL         0.0521
-     14 H7          2.3739   -2.0306    1.9491 H         1 MOL         0.0418
-     15 H8          1.6259   -1.7779    0.3602 H         1 MOL         0.0418
-     16 H9          2.7255   -0.5558    1.0278 H         1 MOL         0.0418
-     17 H10        -2.0339   -0.9428    4.0923 H         1 MOL         0.0418
-     18 H11        -3.4071   -0.7613    2.9835 H         1 MOL         0.0418
-     19 H12        -2.6997   -2.3639    3.2648 H         1 MOL         0.0418
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    3    7 1
-     6    4    6 1
-     7    4    7 1
-     8    1    8 1
-     9    1    9 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    5   14 1
-    15    5   15 1
-    16    5   16 1
-    17    6   17 1
-    18    6   18 1
-    19    6   19 1
diff --git a/mol2files_sybyl/mobley_8789465.mol2 b/mol2files_sybyl/mobley_8789465.mol2
deleted file mode 100644
index 25c92365..00000000
--- a/mol2files_sybyl/mobley_8789465.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-2_iodophenol
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.0789
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1699
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1614
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0626
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL         0.1644
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0646
-      7 O1          3.9637   -2.1380    2.6766 O.3       1 MOL        -0.4921
-      8 I1          1.7764   -0.9042    4.7672 I         1 MOL        -0.1432
-      9 H1          1.8977   -1.0611   -1.1946 H         1 MOL         0.1385
-     10 H2          0.0002   -0.0005   -0.0003 H         1 MOL         0.1395
-     11 H3          3.7625   -2.0664    0.0835 H         1 MOL         0.1553
-     12 H4         -0.0416    0.0603    2.4580 H         1 MOL         0.1444
-     13 H5          3.8881   -1.9140    3.6214 H         1 MOL         0.4303
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_8789864.mol2 b/mol2files_sybyl/mobley_8789864.mol2
deleted file mode 100644
index d75ec565..00000000
--- a/mol2files_sybyl/mobley_8789864.mol2
+++ /dev/null
@@ -1,49 +0,0 @@
-@<TRIPOS>MOLECULE
-333_trimethoxypropionitrile
-   21    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.1391   -3.4250   -2.6734 C.1       1 MOL         0.2282
-      2 C2          0.8309   -0.5280   -0.4458 C.3       1 MOL         0.1319
-      3 C3         -0.0314   -2.7624   -3.9308 C.3       1 MOL         0.1319
-      4 C4          2.3473    0.6409   -3.2719 C.3       1 MOL         0.1319
-      5 C5          2.0630   -2.7911   -1.8914 C.3       1 MOL        -0.0415
-      6 C6          1.5223   -1.5013   -2.5604 C.3       1 MOL         0.5345
-      7 N1          3.9860   -3.9252   -3.2889 N.1       1 MOL        -0.3574
-      8 O1          0.4722   -0.9122   -1.7653 O.3       1 MOL        -0.4455
-      9 O2          1.0258   -1.8137   -3.8821 O.3       1 MOL        -0.4455
-     10 O3          2.6577   -0.6108   -2.6724 O.3       1 MOL        -0.4455
-     11 H1          1.6862    0.1511   -0.4830 H         1 MOL         0.0431
-     12 H2          1.0831   -1.4170    0.1377 H         1 MOL         0.0431
-     13 H3         -0.0164   -0.0180    0.0187 H         1 MOL         0.0431
-     14 H4          0.3818   -3.7725   -3.8763 H         1 MOL         0.0431
-     15 H5         -0.5926   -2.6364   -4.8601 H         1 MOL         0.0431
-     16 H6         -0.6969   -2.5970   -3.0803 H         1 MOL         0.0431
-     17 H7          2.2586    1.4053   -2.4961 H         1 MOL         0.0431
-     18 H8          1.4088    0.5580   -3.8257 H         1 MOL         0.0431
-     19 H9          3.1509    0.9147   -3.9597 H         1 MOL         0.0431
-     20 H10         2.4639   -2.5593   -0.8971 H         1 MOL         0.0944
-     21 H11         1.2511   -3.5105   -1.7355 H         1 MOL         0.0944
-@<TRIPOS>BOND
-     1    1    5 1
-     2    1    7 3
-     3    2    8 1
-     4    3    9 1
-     5    4   10 1
-     6    5    6 1
-     7    6    8 1
-     8    6    9 1
-     9    6   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    5   21 1
diff --git a/mol2files_sybyl/mobley_8798016.mol2 b/mol2files_sybyl/mobley_8798016.mol2
deleted file mode 100644
index 8926a9a5..00000000
--- a/mol2files_sybyl/mobley_8798016.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-4_formylpyridine
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1834   -0.3460    1.0107 C.ar      1 MOL        -0.1983
-      2 C2          1.5263   -0.4068    3.0052 C.ar      1 MOL        -0.1983
-      3 C3         -0.7036   -1.1995    1.6468 C.ar      1 MOL         0.3838
-      4 C4          0.5791   -1.2576    3.5520 C.ar      1 MOL         0.3838
-      5 C5          1.3172    0.0532    1.7098 C.ar      1 MOL        -0.1581
-      6 C6          2.2804    0.9477    1.0886 C.2       1 MOL         0.5689
-      7 N1         -0.5344   -1.6671    2.9040 N.ar      1 MOL        -0.6434
-      8 O1          3.3039    1.3369    1.6583 O.2       1 MOL        -0.5111
-      9 H1         -0.0088   -0.0059   -0.0015 H         1 MOL         0.1554
-     10 H2          2.4007   -0.1147    3.5771 H         1 MOL         0.1554
-     11 H3         -1.6027   -1.5409    1.1446 H         1 MOL         0.0283
-     12 H4          0.6958   -1.6451    4.5588 H         1 MOL         0.0283
-     13 H5          2.0685    1.2875    0.0512 H         1 MOL         0.0051
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    7 ar
-     6    4    7 ar
-     7    5    6 1
-     8    6    8 2
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    6   13 1
diff --git a/mol2files_sybyl/mobley_8809190.mol2 b/mol2files_sybyl/mobley_8809190.mol2
deleted file mode 100644
index f29e4759..00000000
--- a/mol2files_sybyl/mobley_8809190.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-n_butylbenzene
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.2024    2.6223   -6.6514 C.ar      1 MOL        -0.1338
-      2 C2          2.4511    3.5728   -5.6614 C.ar      1 MOL        -0.1283
-      3 C3          1.1514    1.7175   -6.5013 C.ar      1 MOL        -0.1283
-      4 C4          1.6489    3.6185   -4.5212 C.ar      1 MOL        -0.1284
-      5 C5          0.3491    1.7631   -5.3612 C.ar      1 MOL        -0.1284
-      6 C6          0.6069    2.7132   -4.3840 C.ar      1 MOL        -0.0658
-      7 C7         -0.0936    0.9869    0.2921 C.3       1 MOL        -0.0898
-      8 C8         -0.2597    2.7626   -3.1517 C.3       1 MOL        -0.0451
-      9 C9         -0.6141    1.9016   -0.8052 C.3       1 MOL        -0.0784
-     10 C10         0.2915    1.8718   -2.0362 C.3       1 MOL        -0.0722
-     11 H1          2.8271    2.5866   -7.5391 H         1 MOL         0.1299
-     12 H2          3.2695    4.2770   -5.7781 H         1 MOL         0.1297
-     13 H3          0.9580    0.9774   -7.2723 H         1 MOL         0.1297
-     14 H4          1.8502    4.3624   -3.7549 H         1 MOL         0.1305
-     15 H5         -0.4676    1.0544   -5.2529 H         1 MOL         0.1305
-     16 H6          0.9063    1.2922    0.6163 H         1 MOL         0.0319
-     17 H7         -0.0411   -0.0504   -0.0540 H         1 MOL         0.0319
-     18 H8         -0.7580    1.0216    1.1611 H         1 MOL         0.0319
-     19 H9         -0.3381    3.8003   -2.8033 H         1 MOL         0.0463
-     20 H10        -1.2805    2.4548   -3.4120 H         1 MOL         0.0463
-     21 H11        -0.6828    2.9248   -0.4179 H         1 MOL         0.0388
-     22 H12        -1.6282    1.5899   -1.0815 H         1 MOL         0.0388
-     23 H13         1.3000    2.2034   -1.7581 H         1 MOL         0.0411
-     24 H14         0.3871    0.8395   -2.3964 H         1 MOL         0.0411
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    8 1
-     8    7    9 1
-     9    8   10 1
-    10    9   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    5   15 1
-    16    7   16 1
-    17    7   17 1
-    18    7   18 1
-    19    8   19 1
-    20    8   20 1
-    21    9   21 1
-    22    9   22 1
-    23   10   23 1
-    24   10   24 1
diff --git a/mol2files_sybyl/mobley_8809274.mol2 b/mol2files_sybyl/mobley_8809274.mol2
deleted file mode 100644
index cc19f02d..00000000
--- a/mol2files_sybyl/mobley_8809274.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-benzotrifluoride
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1002
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1342
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1342
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.0814
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0814
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.1591
-      7 C7          1.8328   -0.9437    4.1709 C.3       1 MOL         0.6945
-      8 F1          0.7296   -0.3291    4.6916 F         1 MOL        -0.2433
-      9 F2          1.8543   -2.1827    4.7455 F         1 MOL        -0.2433
-     10 F3          2.9036   -0.2787    4.6944 F         1 MOL        -0.2433
-     11 H1          1.8979   -1.0612   -1.1948 H         1 MOL         0.1393
-     12 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1422
-     13 H3          3.7655   -2.0682    0.0906 H         1 MOL         0.1422
-     14 H4         -0.0347    0.0567    2.4718 H         1 MOL         0.1511
-     15 H5          3.7404   -2.0171    2.5631 H         1 MOL         0.1511
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    6    7 1
-     8    7    8 1
-     9    7    9 1
-    10    7   10 1
-    11    1   11 1
-    12    2   12 1
-    13    3   13 1
-    14    4   14 1
-    15    5   15 1
diff --git a/mol2files_sybyl/mobley_8861672.mol2 b/mol2files_sybyl/mobley_8861672.mol2
deleted file mode 100644
index a4564ea1..00000000
--- a/mol2files_sybyl/mobley_8861672.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-24_dimethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.1834   -0.3460    1.0107 C.ar      1 MOL        -0.2553
-      2 C2          1.5263   -0.4068    3.0052 C.ar      1 MOL        -0.2537
-      3 C3         -0.7036   -1.1995    1.6468 C.ar      1 MOL         0.4021
-      4 C4          1.3172    0.0532    1.7098 C.ar      1 MOL        -0.0257
-      5 C5          0.5791   -1.2576    3.5520 C.ar      1 MOL         0.4146
-      6 C6          2.3044    0.9709    1.0724 C.3       1 MOL        -0.0672
-      7 C7          0.7708   -1.7704    4.9402 C.3       1 MOL        -0.1470
-      8 N1         -0.5344   -1.6671    2.9040 N.ar      1 MOL        -0.6714
-      9 H1         -0.0083   -0.0048   -0.0008 H         1 MOL         0.1419
-     10 H2          2.4042   -0.1080    3.5691 H         1 MOL         0.1405
-     11 H3         -1.6032   -1.5402    1.1448 H         1 MOL         0.0199
-     12 H4          3.3259    0.6047    1.2330 H         1 MOL         0.0483
-     13 H5          2.1311    1.0547   -0.0085 H         1 MOL         0.0483
-     14 H6          2.2299    1.9856    1.4852 H         1 MOL         0.0483
-     15 H7          1.5737   -1.2180    5.4431 H         1 MOL         0.0522
-     16 H8         -0.1473   -1.6672    5.5326 H         1 MOL         0.0522
-     17 H9          1.0298   -2.8369    4.9379 H         1 MOL         0.0522
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    4 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    8 ar
-     6    4    6 1
-     7    5    7 1
-     8    5    8 ar
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_8882696.mol2 b/mol2files_sybyl/mobley_8882696.mol2
deleted file mode 100644
index 8ef5ebfb..00000000
--- a/mol2files_sybyl/mobley_8882696.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-tetrahydrofuran
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9422   -0.5005   -0.2529 C.3       1 MOL        -0.1104
-      2 C2          0.9472   -1.8955    0.3174 C.3       1 MOL        -0.1104
-      3 C3          2.0874    0.1462    0.4957 C.3       1 MOL         0.1257
-      4 C4          1.3000   -1.6384    1.7665 C.3       1 MOL         0.1257
-      5 O1          2.1410   -0.4762    1.7872 O.3       1 MOL        -0.4341
-      6 H1          1.0684   -0.4675   -1.3381 H         1 MOL         0.0544
-      7 H2         -0.0000    0.0001   -0.0004 H         1 MOL         0.0544
-      8 H3         -0.0010   -2.4253    0.1956 H         1 MOL         0.0544
-      9 H4          1.7365   -2.4881   -0.1601 H         1 MOL         0.0544
-     10 H5          3.0436   -0.0406   -0.0046 H         1 MOL         0.0465
-     11 H6          1.9586    1.2260    0.6111 H         1 MOL         0.0465
-     12 H7          0.4063   -1.4144    2.3585 H         1 MOL         0.0465
-     13 H8          1.8229   -2.4807    2.2281 H         1 MOL         0.0465
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    1    6 1
-     7    1    7 1
-     8    2    8 1
-     9    2    9 1
-    10    3   10 1
-    11    3   11 1
-    12    4   12 1
-    13    4   13 1
diff --git a/mol2files_sybyl/mobley_8883511.mol2 b/mol2files_sybyl/mobley_8883511.mol2
deleted file mode 100644
index 1fa9bde0..00000000
--- a/mol2files_sybyl/mobley_8883511.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_038
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.2410   -1.2220   -0.3390 C.ar      1 MOL        -0.1500
-      2 C2          3.2730   -1.8980    0.3120 C.ar      1 MOL        -0.0950
-      3 C3          1.2330   -0.6070    0.4030 C.ar      1 MOL        -0.0680
-      4 C4          3.2960   -1.9590    1.7050 C.ar      1 MOL        -0.1480
-      5 C5          1.2560   -0.6680    1.7960 C.ar      1 MOL        -0.1986
-      6 C6          2.2880   -1.3440    2.4470 C.ar      1 MOL        -0.0293
-      7 C7          0.1910   -0.0170    2.5460 C.2       1 MOL         0.5745
-      8 C8          2.3370   -1.4260    3.9380 C.3       1 MOL        -0.0648
-      9 O1         -0.9560    0.1120    2.1110 O.2       1 MOL        -0.5311
-     10 H1          2.2230   -1.1740   -1.4240 H         1 MOL         0.1380
-     11 H2          4.0570   -2.3770   -0.2660 H         1 MOL         0.1350
-     12 H3          0.4340   -0.0830   -0.1170 H         1 MOL         0.1550
-     13 H4          4.1040   -2.4890    2.2030 H         1 MOL         0.1350
-     14 H5          0.4430    0.3740    3.5550 H         1 MOL        -0.0008
-     15 H6          2.9000   -0.5790    4.3460 H         1 MOL         0.0497
-     16 H7          1.3280   -1.4150    4.3690 H         1 MOL         0.0497
-     17 H8          2.8150   -2.3560    4.2680 H         1 MOL         0.0497
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    7    9 2
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    8   15 1
-    16    8   16 1
-    17    8   17 1
diff --git a/mol2files_sybyl/mobley_8885088.mol2 b/mol2files_sybyl/mobley_8885088.mol2
deleted file mode 100644
index 44ea7841..00000000
--- a/mol2files_sybyl/mobley_8885088.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclopentene
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0673    0.0406    0.1621 C.2       1 MOL        -0.1800
-      2 C2          1.8543   -1.0339    0.2659 C.2       1 MOL        -0.1800
-      3 C3          1.8327    1.3080    0.3408 C.3       1 MOL        -0.0540
-      4 C4          3.2731   -0.6587    0.5308 C.3       1 MOL        -0.0540
-      5 C5          3.2860    0.8434    0.2491 C.3       1 MOL        -0.0811
-      6 H1          0.0000   -0.0002   -0.0001 H         1 MOL         0.1358
-      7 H2          1.5039   -2.0536    0.1984 H         1 MOL         0.1358
-      8 H3          1.6016    2.0375   -0.4408 H         1 MOL         0.0481
-      9 H4          1.6126    1.7512    1.3173 H         1 MOL         0.0481
-     10 H5          3.5361   -0.8760    1.5711 H         1 MOL         0.0481
-     11 H6          3.9657   -1.1893   -0.1290 H         1 MOL         0.0481
-     12 H7          3.6692    1.0266   -0.7634 H         1 MOL         0.0427
-     13 H8          3.9367    1.3869    0.9419 H         1 MOL         0.0427
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    1    6 1
-     7    2    7 1
-     8    3    8 1
-     9    3    9 1
-    10    4   10 1
-    11    4   11 1
-    12    5   12 1
-    13    5   13 1
diff --git a/mol2files_sybyl/mobley_8899867.mol2 b/mol2files_sybyl/mobley_8899867.mol2
deleted file mode 100644
index d5c9290f..00000000
--- a/mol2files_sybyl/mobley_8899867.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclopentanol
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.1981   -0.6287   -1.7137 C.3       1 MOL        -0.0766
-      2 C2         -0.3739    0.3943   -0.9495 C.3       1 MOL        -0.0766
-      3 C3         -2.0363    0.2321   -2.6473 C.3       1 MOL        -0.0966
-      4 C4         -1.3064    1.5889   -0.7512 C.3       1 MOL        -0.0966
-      5 C5         -2.4247    1.4297   -1.7855 C.3       1 MOL         0.1345
-      6 O1         -3.6622    1.1760   -1.1275 O.3       1 MOL        -0.5960
-      7 H1         -0.5744   -1.3455   -2.2551 H         1 MOL         0.0426
-      8 H2         -1.8450   -1.1855   -1.0256 H         1 MOL         0.0426
-      9 H3          0.0009    0.0003   -0.0002 H         1 MOL         0.0426
-     10 H4          0.4926    0.6983   -1.5495 H         1 MOL         0.0426
-     11 H5         -1.4188    0.5620   -3.4912 H         1 MOL         0.0501
-     12 H6         -2.8994   -0.3177   -3.0340 H         1 MOL         0.0501
-     13 H7         -1.7033    1.6044    0.2701 H         1 MOL         0.0501
-     14 H8         -0.7519    2.5204   -0.9088 H         1 MOL         0.0501
-     15 H9         -2.5554    2.3334   -2.3876 H         1 MOL         0.0381
-     16 H10        -4.0599    2.0408   -0.9375 H         1 MOL         0.3991
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    5 1
-     6    5    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    4   14 1
-    15    5   15 1
-    16    6   16 1
diff --git a/mol2files_sybyl/mobley_8916409.mol2 b/mol2files_sybyl/mobley_8916409.mol2
deleted file mode 100644
index 65dd47e4..00000000
--- a/mol2files_sybyl/mobley_8916409.mol2
+++ /dev/null
@@ -1,83 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08036_AM1BCC_v1_0
-   38    37     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -7.0168    1.4581    0.8625 C.2       1 MOL         0.6438
-      2 C2         -4.1573    1.8721   -0.0597 C.2       1 MOL         0.6351
-      3 C3         -7.9014    0.0205    4.0859 C.3       1 MOL        -0.1238
-      4 C4         -3.0820    3.9774    2.7105 C.3       1 MOL        -0.1186
-      5 C5         -5.5158   -4.2559    0.5401 C.3       1 MOL         0.1308
-      6 C6         -1.2188   -2.4634   -0.4329 C.3       1 MOL         0.1308
-      7 C7         -6.3724    0.7883   -0.3201 C.3       1 MOL        -0.1228
-      8 C8         -7.7822    1.1268    3.0562 C.3       1 MOL         0.1413
-      9 C9         -3.2227    3.5789    1.2547 C.3       1 MOL         0.1500
-     10 C10        -4.9057    0.5494    0.0029 C.3       1 MOL         0.1278
-     11 O1         -7.4404    2.6050    0.8463 O.2       1 MOL        -0.5665
-     12 O2         -3.8553    2.4622   -1.0888 O.2       1 MOL        -0.5151
-     13 O3         -7.1124    0.5942    1.9066 O.3       1 MOL        -0.4322
-     14 O4         -3.9153    2.3261    1.2015 O.3       1 MOL        -0.4434
-     15 O5         -4.8890   -3.4763   -0.4619 O.3       1 MOL        -0.4872
-     16 O6         -2.4895   -3.0411   -0.6657 O.3       1 MOL        -0.4872
-     17 P1         -3.8112   -2.3439   -0.0203 P.3       1 MOL         0.8633
-     18 S1         -3.6818   -2.1514    1.9170 S.2       1 MOL        -0.4201
-     19 S2         -4.1822   -0.6301   -1.1966 S.3       1 MOL        -0.4621
-     20 H1         -8.4648   -0.8256    3.6783 H         1 MOL         0.0498
-     21 H2         -6.9117   -0.3587    4.3609 H         1 MOL         0.0498
-     22 H3         -8.4058    0.3789    4.9875 H         1 MOL         0.0498
-     23 H4         -4.0666    4.0672    3.1816 H         1 MOL         0.0606
-     24 H5         -2.5307    3.2129    3.2680 H         1 MOL         0.0606
-     25 H6         -2.5567    4.9318    2.8049 H         1 MOL         0.0606
-     26 H7         -6.4420   -4.6679    0.1313 H         1 MOL         0.0718
-     27 H8         -5.7563   -3.6536    1.4199 H         1 MOL         0.0718
-     28 H9         -4.8631   -5.0848    0.8252 H         1 MOL         0.0718
-     29 H10        -0.5419   -2.7838   -1.2290 H         1 MOL         0.0718
-     30 H11        -0.8231   -2.8136    0.5238 H         1 MOL         0.0718
-     31 H12        -1.2711   -1.3716   -0.4374 H         1 MOL         0.0718
-     32 H13        -6.5149    1.4067   -1.2149 H         1 MOL         0.1212
-     33 H14        -6.9179   -0.1480   -0.4901 H         1 MOL         0.1212
-     34 H15        -7.1989    1.9582    3.4669 H         1 MOL         0.0646
-     35 H16        -8.7819    1.4779    2.7763 H         1 MOL         0.0646
-     36 H17        -2.2317    3.4702    0.8003 H         1 MOL         0.0532
-     37 H18        -3.7949    4.3434    0.7171 H         1 MOL         0.0532
-     38 H19        -4.7879    0.1088    0.9987 H         1 MOL         0.1163
-@<TRIPOS>BOND
-     1    1    7 1
-     2    1   11 2
-     3    1   13 1
-     4    2   10 1
-     5    2   12 2
-     6    2   14 1
-     7    3    8 1
-     8    4    9 1
-     9    5   15 1
-    10    6   16 1
-    11    7   10 1
-    12    8   13 1
-    13    9   14 1
-    14   10   19 1
-    15   15   17 1
-    16   16   17 1
-    17   17   18 2
-    18   17   19 1
-    19    3   20 1
-    20    3   21 1
-    21    3   22 1
-    22    4   23 1
-    23    4   24 1
-    24    4   25 1
-    25    5   26 1
-    26    5   27 1
-    27    5   28 1
-    28    6   29 1
-    29    6   30 1
-    30    6   31 1
-    31    7   32 1
-    32    7   33 1
-    33    8   34 1
-    34    8   35 1
-    35    9   36 1
-    36    9   37 1
-    37   10   38 1
diff --git a/mol2files_sybyl/mobley_8966374.mol2 b/mol2files_sybyl/mobley_8966374.mol2
deleted file mode 100644
index 00bcbcb8..00000000
--- a/mol2files_sybyl/mobley_8966374.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylpyrazine
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.7559   -1.1746    0.4303 C.ar      1 MOL         0.2718
-      2 C2         -0.4277   -0.9882    0.1159 C.ar      1 MOL         0.2869
-      3 C3         -1.4465   -3.4402    0.3942 C.ar      1 MOL         0.2748
-      4 C4         -0.1183   -3.2537    0.0799 C.ar      1 MOL         0.3014
-      5 C5          0.7837   -4.4227   -0.1125 C.3       1 MOL        -0.1451
-      6 N1         -2.2892   -2.4040    0.5751 N.ar      1 MOL        -0.6260
-      7 N2          0.4150   -2.0243   -0.0647 N.ar      1 MOL        -0.6333
-      8 H1         -2.4324   -0.3415    0.5754 H         1 MOL         0.0338
-      9 H2          0.0000   -0.0000   -0.0002 H         1 MOL         0.0331
-     10 H3         -1.8820   -4.4254    0.5127 H         1 MOL         0.0324
-     11 H4          1.4814   -4.5126    0.7301 H         1 MOL         0.0567
-     12 H5          0.2147   -5.3592   -0.1920 H         1 MOL         0.0567
-     13 H6          1.3687   -4.3295   -1.0379 H         1 MOL         0.0567
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    6 ar
-     3    2    7 ar
-     4    3    4 ar
-     5    3    6 ar
-     6    4    5 1
-     7    4    7 ar
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    5   11 1
-    12    5   12 1
-    13    5   13 1
diff --git a/mol2files_sybyl/mobley_8983100.mol2 b/mol2files_sybyl/mobley_8983100.mol2
deleted file mode 100644
index 31a5d960..00000000
--- a/mol2files_sybyl/mobley_8983100.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-bromomethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5124    0.5189   -0.8114 C.3       1 MOL        -0.0371
-      2 Br1        -1.9429    1.5709   -0.0429 Br        1 MOL        -0.1666
-      3 H1          0.1674    1.1981   -1.3279 H         1 MOL         0.0679
-      4 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0679
-      5 H3         -0.9538   -0.1932   -1.5102 H         1 MOL         0.0679
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_900088.mol2 b/mol2files_sybyl/mobley_900088.mol2
deleted file mode 100644
index 5f7892c4..00000000
--- a/mol2files_sybyl/mobley_900088.mol2
+++ /dev/null
@@ -1,39 +0,0 @@
-@<TRIPOS>MOLECULE
-23_dimethylbuta_13_diene
-   16    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.6209   -0.4101   -0.7911 C.2       1 MOL        -0.2162
-      2 C2         -0.8314   -3.7984   -1.2032 C.2       1 MOL        -0.2162
-      3 C3          0.4218   -1.6576   -1.2550 C.2       1 MOL        -0.0805
-      4 C4         -0.6322   -2.5508   -0.7393 C.2       1 MOL        -0.0805
-      5 C5          1.3221   -2.1636   -2.3566 C.3       1 MOL        -0.0558
-      6 C6         -1.5339   -2.0441    0.3612 C.3       1 MOL        -0.0558
-      7 H1          1.3955    0.2471   -1.1696 H         1 MOL         0.1138
-      8 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1138
-      9 H3         -1.6186   -4.4281   -0.7991 H         1 MOL         0.1138
-     10 H4         -0.2318   -4.2416   -1.9901 H         1 MOL         0.1138
-     11 H5          2.0668   -1.4182   -2.6585 H         1 MOL         0.0416
-     12 H6          0.7395   -2.4119   -3.2507 H         1 MOL         0.0416
-     13 H7          1.8747   -3.0516   -2.0306 H         1 MOL         0.0416
-     14 H8         -2.0876   -1.1576    0.0330 H         1 MOL         0.0416
-     15 H9         -2.2777   -2.7902    0.6638 H         1 MOL         0.0416
-     16 H10        -0.9530   -1.7929    1.2554 H         1 MOL         0.0416
-@<TRIPOS>BOND
-     1    1    3 2
-     2    2    4 2
-     3    3    4 1
-     4    3    5 1
-     5    4    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    5   11 1
-    11    5   12 1
-    12    5   13 1
-    13    6   14 1
-    14    6   15 1
-    15    6   16 1
diff --git a/mol2files_sybyl/mobley_9007496.mol2 b/mol2files_sybyl/mobley_9007496.mol2
deleted file mode 100644
index a254706d..00000000
--- a/mol2files_sybyl/mobley_9007496.mol2
+++ /dev/null
@@ -1,61 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08015_AM1BCC_v1_0
-   26    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5088   -2.0523    0.6871 C.ar      1 MOL        -0.1224
-      2 C2          0.2916   -1.0157    0.2201 C.ar      1 MOL        -0.1325
-      3 C3          2.9960   -5.2804   -0.3576 C.ar      1 MOL        -0.1089
-      4 C4         -0.0371   -3.3653    0.6547 C.ar      1 MOL        -0.1256
-      5 C5          1.5646   -1.2914   -0.2815 C.ar      1 MOL        -0.1027
-      6 C6          1.7206   -4.9832    0.1284 C.ar      1 MOL        -0.1256
-      7 C7          3.8129   -4.2599   -0.8302 C.ar      1 MOL        -0.1409
-      8 C8          1.2420   -3.6606    0.1546 C.ar      1 MOL        -0.0255
-      9 C9          2.0606   -2.6119   -0.3259 C.ar      1 MOL        -0.0375
-     10 C10         3.3370   -2.9466   -0.8270 C.ar      1 MOL         0.1338
-     11 C11         4.2491   -1.7964   -2.6432 C.2       1 MOL         0.7343
-     12 C12         5.4641   -0.4815   -4.3202 C.3       1 MOL         0.0801
-     13 N1          5.1047   -0.7769   -2.9606 N.am      1 MOL        -0.5330
-     14 O1          3.6460   -2.4751   -3.4626 O.2       1 MOL        -0.5597
-     15 O2          4.2002   -1.9307   -1.2657 O.3       1 MOL        -0.3747
-     16 H1         -1.5015   -1.8415    1.0759 H         1 MOL         0.1324
-     17 H2         -0.0735    0.0077    0.2421 H         1 MOL         0.1327
-     18 H3          3.3479   -6.3086   -0.3671 H         1 MOL         0.1372
-     19 H4         -0.6791   -4.1616    1.0249 H         1 MOL         0.1343
-     20 H5          2.1714   -0.4654   -0.6448 H         1 MOL         0.1413
-     21 H6          1.0974   -5.7978    0.4922 H         1 MOL         0.1343
-     22 H7          4.8057   -4.4852   -1.2072 H         1 MOL         0.1576
-     23 H8          6.2492   -1.1752   -4.6320 H         1 MOL         0.0495
-     24 H9          5.8381    0.5437   -4.3664 H         1 MOL         0.0495
-     25 H10         4.5982   -0.5935   -4.9782 H         1 MOL         0.0495
-     26 H11         5.6372   -0.3867   -2.1957 H         1 MOL         0.3222
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6    8 ar
-     9    7   10 ar
-    10    8    9 ar
-    11    9   10 ar
-    12   10   15 1
-    13   11   13 am
-    14   11   14 2
-    15   11   15 1
-    16   12   13 1
-    17    1   16 1
-    18    2   17 1
-    19    3   18 1
-    20    4   19 1
-    21    5   20 1
-    22    6   21 1
-    23    7   22 1
-    24   12   23 1
-    25   12   24 1
-    26   12   25 1
-    27   13   26 1
diff --git a/mol2files_sybyl/mobley_9015240.mol2 b/mol2files_sybyl/mobley_9015240.mol2
deleted file mode 100644
index c2340721..00000000
--- a/mol2files_sybyl/mobley_9015240.mol2
+++ /dev/null
@@ -1,59 +0,0 @@
-@<TRIPOS>MOLECULE
-1_bromooctane
-   26    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.5945   -1.0184   -2.9605 C.3       1 MOL        -0.0898
-      2 C2         -0.8351   -1.1666   -3.4592 C.3       1 MOL        -0.0780
-      3 C3         -1.7302   -1.8128   -2.4011 C.3       1 MOL        -0.0770
-      4 C4         -3.1853   -1.9733   -2.8507 C.3       1 MOL        -0.0764
-      5 C5         -4.0651   -2.6857   -1.8210 C.3       1 MOL        -0.0760
-      6 C6         -5.5002   -2.8391   -2.3305 C.3       1 MOL        -0.0794
-      7 C7         -6.3745   -3.5798   -1.3176 C.3       1 MOL        -0.0786
-      8 C8         -7.7865   -3.7635   -1.8472 C.3       1 MOL        -0.0056
-      9 Br1        -8.8810   -4.6585   -0.5089 Br        1 MOL        -0.1814
-     10 H1          1.0289   -1.9935   -2.7179 H         1 MOL         0.0318
-     11 H2          1.2175   -0.5514   -3.7298 H         1 MOL         0.0318
-     12 H3          0.6341   -0.3913   -2.0640 H         1 MOL         0.0318
-     13 H4         -0.8362   -1.7751   -4.3708 H         1 MOL         0.0376
-     14 H5         -1.2160   -0.1755   -3.7274 H         1 MOL         0.0376
-     15 H6         -1.3365   -2.8078   -2.1587 H         1 MOL         0.0386
-     16 H7         -1.6937   -1.2256   -1.4755 H         1 MOL         0.0386
-     17 H8         -3.6092   -0.9886   -3.0822 H         1 MOL         0.0393
-     18 H9         -3.1923   -2.5474   -3.7856 H         1 MOL         0.0393
-     19 H10        -4.0777   -2.1207   -0.8825 H         1 MOL         0.0393
-     20 H11        -3.6463   -3.6749   -1.6007 H         1 MOL         0.0393
-     21 H12        -5.9269   -1.8482   -2.5286 H         1 MOL         0.0436
-     22 H13        -5.4964   -3.3862   -3.2812 H         1 MOL         0.0436
-     23 H14        -6.3979   -3.0195   -0.3745 H         1 MOL         0.0541
-     24 H15        -5.9283   -4.5568   -1.0931 H         1 MOL         0.0541
-     25 H16        -8.2724   -2.8072   -2.0593 H         1 MOL         0.0709
-     26 H17        -7.8102   -4.3922   -2.7414 H         1 MOL         0.0709
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    7    8 1
-     8    8    9 1
-     9    1   10 1
-    10    1   11 1
-    11    1   12 1
-    12    2   13 1
-    13    2   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    6   22 1
-    22    7   23 1
-    23    7   24 1
-    24    8   25 1
-    25    8   26 1
diff --git a/mol2files_sybyl/mobley_902954.mol2 b/mol2files_sybyl/mobley_902954.mol2
deleted file mode 100644
index d3aea006..00000000
--- a/mol2files_sybyl/mobley_902954.mol2
+++ /dev/null
@@ -1,41 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08003_AM1BCC_v1_0
-   17    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.3919   -1.0444   -0.1075 C.3       1 MOL        -0.0908
-      2 C2         -0.5796   -2.0367    0.5115 C.3       1 MOL        -0.0761
-      3 C3         -1.9298   -2.0156   -0.1999 C.3       1 MOL        -0.0860
-      4 C4         -2.9107   -3.0083    0.4202 C.3       1 MOL         0.1358
-      5 N1         -5.1227   -3.8054    0.1899 N.pl3     1 MOL         0.3775
-      6 O1         -6.1810   -3.7321   -0.4315 O.3       1 MOL        -0.1846
-      7 O2         -4.8161   -4.5182    1.1470 O.2       1 MOL        -0.1846
-      8 O3         -4.1350   -2.9198   -0.3035 O.3       1 MOL        -0.3513
-      9 H1          0.0021   -0.0232   -0.0463 H         1 MOL         0.0379
-     10 H2          1.3509   -1.0735    0.4190 H         1 MOL         0.0379
-     11 H3          0.5757   -1.2804   -1.1606 H         1 MOL         0.0379
-     12 H4         -0.1476   -3.0429    0.4604 H         1 MOL         0.0433
-     13 H5         -0.7135   -1.7949    1.5723 H         1 MOL         0.0433
-     14 H6         -2.3622   -1.0077   -0.1636 H         1 MOL         0.0635
-     15 H7         -1.8022   -2.2490   -1.2645 H         1 MOL         0.0635
-     16 H8         -2.4982   -4.0220    0.3443 H         1 MOL         0.0665
-     17 H9         -3.0736   -2.7482    1.4734 H         1 MOL         0.0665
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    8 1
-     5    5    6 1
-     6    5    7 2
-     7    5    8 1
-     8    1    9 1
-     9    1   10 1
-    10    1   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
diff --git a/mol2files_sybyl/mobley_9029594.mol2 b/mol2files_sybyl/mobley_9029594.mol2
deleted file mode 100644
index c53a5c5b..00000000
--- a/mol2files_sybyl/mobley_9029594.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-fluoromethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4408    0.7983   -0.6005 C.3       1 MOL         0.1569
-      2 F1         -1.2210    1.5665    0.2006 F         1 MOL        -0.2554
-      3 H1          0.3443    1.4239   -1.0299 H         1 MOL         0.0328
-      4 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0328
-      5 H3         -1.0610    0.3750   -1.3930 H         1 MOL         0.0328
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_9055303.mol2 b/mol2files_sybyl/mobley_9055303.mol2
deleted file mode 100644
index 5e630990..00000000
--- a/mol2files_sybyl/mobley_9055303.mol2
+++ /dev/null
@@ -1,20 +0,0 @@
-@<TRIPOS>MOLECULE
-res
-    5     4     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H1          1.4060    1.5390    0.0110 H         1 MOL      0.027200
-      2 C1          1.0570    0.9330    0.8070 C.3       1 MOL     -0.108700
-      3 H2          1.2070    1.4500    1.7560 H         1 MOL      0.027200
-      4 H3          0.0050    0.7190    0.6680 H         1 MOL      0.027200
-      5 H4          1.5950   -0.0170    0.8170 H         1 MOL      0.027200
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    4 1   
-     4    2    5 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 res         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_9073553.mol2 b/mol2files_sybyl/mobley_9073553.mol2
deleted file mode 100644
index 3327c4e8..00000000
--- a/mol2files_sybyl/mobley_9073553.mol2
+++ /dev/null
@@ -1,25 +0,0 @@
-@<TRIPOS>MOLECULE
-dimethyl_sulfide
-    9     8     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9856   -0.3289    0.3401 C.3       1 MOL        -0.0418
-      2 C2          2.8855   -0.4869    2.3101 C.3       1 MOL        -0.0418
-      3 S1          1.2245    0.1824    2.0582 S.3       1 MOL        -0.2821
-      4 H1          1.9248   -0.2334   -0.2103 H         1 MOL         0.0610
-      5 H2          0.2295    0.3024   -0.1332 H         1 MOL         0.0610
-      6 H3          0.6550   -1.3698    0.3052 H         1 MOL         0.0610
-      7 H4          3.6329    0.2745    2.0739 H         1 MOL         0.0610
-      8 H5          3.0398   -1.3515    1.6598 H         1 MOL         0.0610
-      9 H6          3.0070   -0.7963    3.3510 H         1 MOL         0.0610
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    3 1
-     3    1    4 1
-     4    1    5 1
-     5    1    6 1
-     6    2    7 1
-     7    2    8 1
-     8    2    9 1
diff --git a/mol2files_sybyl/mobley_9100956.mol2 b/mol2files_sybyl/mobley_9100956.mol2
deleted file mode 100644
index 43750e9b..00000000
--- a/mol2files_sybyl/mobley_9100956.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-methylcyclohexane
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8995   -0.5234   -0.3432 C.3       1 MOL        -0.0735
-      2 C2          0.8735   -1.9668    0.1497 C.3       1 MOL        -0.0734
-      3 C3          0.9867   -0.4515   -1.8645 C.3       1 MOL        -0.0734
-      4 C4          2.0621   -2.7649   -0.3812 C.3       1 MOL        -0.0701
-      5 C5          2.1754   -1.2472   -2.3989 C.3       1 MOL        -0.0701
-      6 C6          2.1480   -2.7023   -1.9123 C.3       1 MOL        -0.0630
-      7 C7          3.3738   -3.4625   -2.4153 C.3       1 MOL        -0.0864
-      8 H1         -0.0002   -0.0003   -0.0002 H         1 MOL         0.0367
-      9 H2          1.7591   -0.0030    0.0965 H         1 MOL         0.0367
-     10 H3          0.8794   -1.9823    1.2453 H         1 MOL         0.0371
-     11 H4         -0.0597   -2.4458   -0.1716 H         1 MOL         0.0371
-     12 H5          0.0600   -0.8422   -2.3023 H         1 MOL         0.0371
-     13 H6          1.0724    0.5946   -2.1798 H         1 MOL         0.0371
-     14 H7          2.9880   -2.3725    0.0593 H         1 MOL         0.0374
-     15 H8          1.9736   -3.8084   -0.0562 H         1 MOL         0.0374
-     16 H9          2.1661   -1.2216   -3.4951 H         1 MOL         0.0374
-     17 H10         3.1080   -0.7653   -2.0780 H         1 MOL         0.0374
-     18 H11         1.2600   -3.1928   -2.3311 H         1 MOL         0.0427
-     19 H12         3.8763   -3.9721   -1.5877 H         1 MOL         0.0320
-     20 H13         3.0833   -4.2131   -3.1565 H         1 MOL         0.0320
-     21 H14         4.0872   -2.7762   -2.8812 H         1 MOL         0.0320
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    4    6 1
-     6    5    6 1
-     7    6    7 1
-     8    1    8 1
-     9    1    9 1
-    10    2   10 1
-    11    2   11 1
-    12    3   12 1
-    13    3   13 1
-    14    4   14 1
-    15    4   15 1
-    16    5   16 1
-    17    5   17 1
-    18    6   18 1
-    19    7   19 1
-    20    7   20 1
-    21    7   21 1
diff --git a/mol2files_sybyl/mobley_9139060.mol2 b/mol2files_sybyl/mobley_9139060.mol2
deleted file mode 100644
index a54583fc..00000000
--- a/mol2files_sybyl/mobley_9139060.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-trans_14_dimethylcyclohexane
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8696   -0.5734    0.3461 C.3       1 MOL        -0.0696
-      2 C2          1.8746    0.3795    0.9910 C.3       1 MOL        -0.0696
-      3 C3         -0.1309   -1.0531    2.6146 C.3       1 MOL        -0.0696
-      4 C4          0.8743   -0.1004    3.2593 C.3       1 MOL        -0.0696
-      5 C5          0.4196   -1.6683    1.3218 C.3       1 MOL        -0.0628
-      6 C6          1.3236    0.9946    2.2837 C.3       1 MOL        -0.0628
-      7 C7         -0.6220   -2.5762    0.6708 C.3       1 MOL        -0.0864
-      8 C8          2.3642    1.9035    2.9349 C.3       1 MOL        -0.0864
-      9 H1         -0.0015   -0.0017    0.0007 H         1 MOL         0.0375
-     10 H2          1.3220   -1.0305   -0.5422 H         1 MOL         0.0375
-     11 H3          2.8040   -0.1642    1.2041 H         1 MOL         0.0375
-     12 H4          2.1279    1.1748    0.2796 H         1 MOL         0.0375
-     13 H5         -0.3848   -1.8482    3.3260 H         1 MOL         0.0375
-     14 H6         -1.0601   -0.5089    2.4014 H         1 MOL         0.0375
-     15 H7          0.4225    0.3562    4.1482 H         1 MOL         0.0375
-     16 H8          1.7456   -0.6723    3.6038 H         1 MOL         0.0375
-     17 H9          1.2887   -2.2893    1.5739 H         1 MOL         0.0425
-     18 H10         0.4541    1.6149    2.0315 H         1 MOL         0.0425
-     19 H11        -1.3375   -2.9363    1.4160 H         1 MOL         0.0319
-     20 H12        -1.1739   -2.0347   -0.1033 H         1 MOL         0.0319
-     21 H13        -0.1408   -3.4431    0.2082 H         1 MOL         0.0319
-     22 H14         3.3226    1.8264    2.4127 H         1 MOL         0.0319
-     23 H15         2.0373    2.9472    2.9025 H         1 MOL         0.0319
-     24 H16         2.5185    1.6231    3.9811 H         1 MOL         0.0319
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    5 1
-     3    2    6 1
-     4    3    4 1
-     5    3    5 1
-     6    4    6 1
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    1   10 1
-    11    2   11 1
-    12    2   12 1
-    13    3   13 1
-    14    3   14 1
-    15    4   15 1
-    16    4   16 1
-    17    5   17 1
-    18    6   18 1
-    19    7   19 1
-    20    7   20 1
-    21    7   21 1
-    22    8   22 1
-    23    8   23 1
-    24    8   24 1
diff --git a/mol2files_sybyl/mobley_9185328.mol2 b/mol2files_sybyl/mobley_9185328.mol2
deleted file mode 100644
index 14b5e217..00000000
--- a/mol2files_sybyl/mobley_9185328.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-n_propylamine
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.9952   -0.2871    0.3545 C.3       1 MOL        -0.0897
-      2 C2          1.1802    0.0831    1.8180 C.3       1 MOL        -0.1220
-      3 C3          0.1575   -0.6240    2.7038 C.3       1 MOL         0.1521
-      4 N1          0.3420   -0.2375    4.0975 N.3       1 MOL        -0.9048
-      5 H1          1.1160   -1.3646    0.2041 H         1 MOL         0.0326
-      6 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0326
-      7 H3          1.7375    0.2276   -0.2635 H         1 MOL         0.0326
-      8 H4          1.0845    1.1701    1.9267 H         1 MOL         0.0398
-      9 H5          2.1976   -0.1851    2.1280 H         1 MOL         0.0398
-     10 H6          0.2626   -1.7106    2.6114 H         1 MOL         0.0498
-     11 H7         -0.8586   -0.3596    2.3917 H         1 MOL         0.0498
-     12 H8          0.9698    0.5617    4.1408 H         1 MOL         0.3437
-     13 H9          0.8051   -0.9948    4.5942 H         1 MOL         0.3437
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    3   10 1
-    10    3   11 1
-    11    4   12 1
-    12    4   13 1
diff --git a/mol2files_sybyl/mobley_9197172.mol2 b/mol2files_sybyl/mobley_9197172.mol2
deleted file mode 100644
index 86cd3a03..00000000
--- a/mol2files_sybyl/mobley_9197172.mol2
+++ /dev/null
@@ -1,55 +0,0 @@
-@<TRIPOS>MOLECULE
-oct_1_ene
-   24    23     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.6154    3.7428   -1.4011 C.2       1 MOL        -0.2246
-      2 C2          0.7151    3.0149   -0.7310 C.2       1 MOL        -0.1642
-      3 C3         -4.3233    5.0660    4.5410 C.3       1 MOL        -0.0896
-      4 C4         -0.7003    3.4498   -0.4852 C.3       1 MOL        -0.0492
-      5 C5         -4.0640    4.8405    3.0599 C.3       1 MOL        -0.0780
-      6 C6         -0.9900    3.5676    1.0132 C.3       1 MOL        -0.0728
-      7 C7         -2.6686    4.2644    2.8159 C.3       1 MOL        -0.0767
-      8 C8         -2.4017    4.0763    1.3210 C.3       1 MOL        -0.0771
-      9 H1          2.6290    3.3902   -1.5560 H         1 MOL         0.1104
-     10 H2          1.3457    4.7119   -1.8063 H         1 MOL         0.1104
-     11 H3          1.0130    2.0430   -0.3461 H         1 MOL         0.1175
-     12 H4         -4.2584    4.1260    5.0982 H         1 MOL         0.0314
-     13 H5         -3.5973    5.7674    4.9649 H         1 MOL         0.0314
-     14 H6         -5.3247    5.4813    4.6914 H         1 MOL         0.0314
-     15 H7         -1.3644    2.7090   -0.9438 H         1 MOL         0.0446
-     16 H8         -0.9021    4.4093   -0.9763 H         1 MOL         0.0446
-     17 H9         -4.8234    4.1573    2.6621 H         1 MOL         0.0374
-     18 H10        -4.1727    5.7923    2.5271 H         1 MOL         0.0374
-     19 H11        -0.8368    2.5971    1.5019 H         1 MOL         0.0402
-     20 H12        -0.2716    4.2628    1.4668 H         1 MOL         0.0402
-     21 H13        -2.5818    3.3046    3.3371 H         1 MOL         0.0382
-     22 H14        -1.9145    4.9364    3.2429 H         1 MOL         0.0382
-     23 H15        -3.1414    3.3866    0.8965 H         1 MOL         0.0392
-     24 H16        -2.5370    5.0374    0.8095 H         1 MOL         0.0392
-@<TRIPOS>BOND
-     1    1    2 2
-     2    2    4 1
-     3    3    5 1
-     4    4    6 1
-     5    5    7 1
-     6    6    8 1
-     7    7    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    6   19 1
-    19    6   20 1
-    20    7   21 1
-    21    7   22 1
-    22    8   23 1
-    23    8   24 1
diff --git a/mol2files_sybyl/mobley_9209581.mol2 b/mol2files_sybyl/mobley_9209581.mol2
deleted file mode 100644
index 804cd2a1..00000000
--- a/mol2files_sybyl/mobley_9209581.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-trimethylamine
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2717   -0.2549    1.0309 C.3       1 MOL         0.1424
-      2 C2          1.7513    0.6707    1.9381 C.3       1 MOL         0.1424
-      3 C3          1.6567   -1.6543    1.3398 C.3       1 MOL         0.1424
-      4 N1          0.9013   -0.5170    1.8640 N.3       1 MOL        -0.7076
-      5 H1         -0.9499   -1.1128    1.0405 H         1 MOL         0.0312
-      6 H2          0.0338   -0.0608   -0.0010 H         1 MOL         0.0312
-      7 H3         -0.8098    0.6220    1.4014 H         1 MOL         0.0312
-      8 H4          1.3704    1.3704    2.6875 H         1 MOL         0.0312
-      9 H5          1.7796    1.1759    0.9687 H         1 MOL         0.0312
-     10 H6          2.7724    0.3881    2.2090 H         1 MOL         0.0312
-     11 H7          2.1959   -2.1619    2.1446 H         1 MOL         0.0312
-     12 H8          2.3795   -1.3154    0.5925 H         1 MOL         0.0312
-     13 H9          0.9802   -2.3703    0.8647 H         1 MOL         0.0312
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    4 1
-     3    3    4 1
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    3   13 1
diff --git a/mol2files_sybyl/mobley_9246215.mol2 b/mol2files_sybyl/mobley_9246215.mol2
deleted file mode 100644
index 5e8a19bb..00000000
--- a/mol2files_sybyl/mobley_9246215.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-penta_14_diene
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8530    0.0539    0.6709 C.2       1 MOL        -0.2216
-      2 C2         -2.2215    0.9863    3.6002 C.2       1 MOL        -0.2216
-      3 C3          0.7206   -0.1616    1.9847 C.2       1 MOL        -0.1628
-      4 C4         -1.0349    0.3707    3.6572 C.2       1 MOL        -0.1628
-      5 C5         -0.5524   -0.6158    2.6355 C.3       1 MOL        -0.0202
-      6 H1          1.8036    0.3763    0.2602 H         1 MOL         0.1116
-      7 H2          0.0234   -0.0848   -0.0134 H         1 MOL         0.1116
-      8 H3         -2.5151    1.6855    4.3755 H         1 MOL         0.1116
-      9 H4         -2.9156    0.8070    2.7866 H         1 MOL         0.1116
-     10 H5          1.5871   -0.0129    2.6246 H         1 MOL         0.1198
-     11 H6         -0.3804    0.5832    4.4990 H         1 MOL         0.1198
-     12 H7         -0.3673   -1.5743    3.1348 H         1 MOL         0.0516
-     13 H8         -1.3274   -0.8044    1.8821 H         1 MOL         0.0516
-@<TRIPOS>BOND
-     1    1    3 2
-     2    2    4 2
-     3    3    5 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    3   10 1
-    10    4   11 1
-    11    5   12 1
-    12    5   13 1
diff --git a/mol2files_sybyl/mobley_9246351.mol2 b/mol2files_sybyl/mobley_9246351.mol2
deleted file mode 100644
index e9d1faea..00000000
--- a/mol2files_sybyl/mobley_9246351.mol2
+++ /dev/null
@@ -1,17 +0,0 @@
-@<TRIPOS>MOLECULE
-dibromomethane
-    5     4     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4347    0.9372   -0.3520 C.3       1 MOL         0.0122
-      2 Br1        -1.1032    0.6570   -2.1443 Br        1 MOL        -0.1091
-      3 Br2        -1.8041    1.4761    0.9020 Br        1 MOL        -0.1091
-      4 H1          0.3216    1.7232   -0.3894 H         1 MOL         0.1030
-      5 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1030
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    4 1
-     4    1    5 1
diff --git a/mol2files_sybyl/mobley_9257453.mol2 b/mol2files_sybyl/mobley_9257453.mol2
deleted file mode 100644
index 470a0371..00000000
--- a/mol2files_sybyl/mobley_9257453.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_032
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8850   -1.0360   -0.1120 C.ar      1 MOL        -0.1490
-      2 C2          0.8070   -0.4630    0.5610 C.ar      1 MOL        -0.0840
-      3 C3          2.8780   -1.6520    2.0020 C.ar      1 MOL        -0.2070
-      4 C4          2.9210   -1.6310    0.6080 C.ar      1 MOL         0.1361
-      5 C5          0.7640   -0.4840    1.9550 C.ar      1 MOL        -0.0196
-      6 C6          1.8000   -1.0790    2.6760 C.ar      1 MOL         0.0574
-      7 O1          3.9730   -2.1900   -0.0500 O.3       1 MOL        -0.4901
-      8 Cl1        -0.5990    0.2430    2.7310 Cl        1 MOL        -0.0694
-      9 Cl2         1.8040   -1.1370    4.4030 Cl        1 MOL        -0.0654
-     10 H1          1.9130   -1.0170   -1.1990 H         1 MOL         0.1600
-     11 H2          0.0080   -0.0040   -0.0160 H         1 MOL         0.1550
-     12 H3          3.6920   -2.1180    2.5540 H         1 MOL         0.1530
-     13 H4          4.6080   -2.5600    0.5850 H         1 MOL         0.4240
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    4 ar
-     5    3    6 ar
-     6    4    7 1
-     7    5    6 ar
-     8    5    8 1
-     9    6    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    7   13 1
diff --git a/mol2files_sybyl/mobley_9281946.mol2 b/mol2files_sybyl/mobley_9281946.mol2
deleted file mode 100644
index 6278d33a..00000000
--- a/mol2files_sybyl/mobley_9281946.mol2
+++ /dev/null
@@ -1,72 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08043_AM1BCC_v1_0
-   32    32     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -3.1317   -1.4303   -6.1123 C.ar      1 MOL        -0.0483
-      2 C2         -3.4808    0.9621   -5.8670 C.ar      1 MOL        -0.0483
-      3 C3         -2.1975   -1.4002   -5.0705 C.ar      1 MOL        -0.1471
-      4 C4         -2.5468    0.9797   -4.8282 C.ar      1 MOL        -0.1471
-      5 C5         -3.7716   -0.2482   -6.5069 C.ar      1 MOL        -0.1795
-      6 C6         -1.9092   -0.1979   -4.4259 C.ar      1 MOL         0.1751
-      7 C7          1.5852    1.3178   -0.3372 C.3       1 MOL        -0.1170
-      8 C8          2.5003   -3.1630   -4.5825 C.3       1 MOL        -0.1170
-      9 C9          0.4093    0.4608   -0.7591 C.3       1 MOL         0.1661
-     10 C10         1.6212   -2.8743   -3.3829 C.3       1 MOL         0.1661
-     11 N1         -4.7499   -0.2780   -7.6014 N.pl3     1 MOL         0.3155
-     12 O1         -4.9780   -1.3696   -8.1415 O.3       1 MOL        -0.2032
-     13 O2         -5.2883    0.7912   -7.9219 O.2       1 MOL        -0.2032
-     14 O3         -1.0138   -0.0604   -3.4037 O.3       1 MOL        -0.4643
-     15 O4          0.8435   -0.4333   -1.7704 O.3       1 MOL        -0.5330
-     16 O5          0.6410   -1.9230   -3.7625 O.3       1 MOL        -0.5330
-     17 P1         -0.2763   -1.2564   -2.6053 P.3       1 MOL         1.1835
-     18 S1         -1.3902   -2.4610   -1.5689 S.2       1 MOL        -0.5361
-     19 H1         -3.3452   -2.3787   -6.6024 H         1 MOL         0.1788
-     20 H2         -3.9657    1.8907   -6.1611 H         1 MOL         0.1788
-     21 H3         -1.7122   -2.3321   -4.7952 H         1 MOL         0.1625
-     22 H4         -2.3172    1.9191   -4.3293 H         1 MOL         0.1625
-     23 H5          2.4038    0.6928    0.0348 H         1 MOL         0.0537
-     24 H6          1.9770    1.8814   -1.1904 H         1 MOL         0.0537
-     25 H7          1.2939    2.0218    0.4473 H         1 MOL         0.0537
-     26 H8          1.9016   -3.5430   -5.4171 H         1 MOL         0.0537
-     27 H9          2.9885   -2.2472   -4.9320 H         1 MOL         0.0537
-     28 H10         3.2690   -3.9002   -4.3347 H         1 MOL         0.0537
-     29 H11        -0.3977    1.0953   -1.1380 H         1 MOL         0.0664
-     30 H12         0.0398   -0.1116    0.0969 H         1 MOL         0.0664
-     31 H13         2.2283   -2.4830   -2.5609 H         1 MOL         0.0664
-     32 H14         1.1272   -3.7933   -3.0542 H         1 MOL         0.0664
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5   11 1
-     8    6   14 1
-     9    7    9 1
-    10    8   10 1
-    11    9   15 1
-    12   10   16 1
-    13   11   12 1
-    14   11   13 2
-    15   14   17 1
-    16   15   17 1
-    17   16   17 1
-    18   17   18 2
-    19    1   19 1
-    20    2   20 1
-    21    3   21 1
-    22    4   22 1
-    23    7   23 1
-    24    7   24 1
-    25    7   25 1
-    26    8   26 1
-    27    8   27 1
-    28    8   28 1
-    29    9   29 1
-    30    9   30 1
-    31   10   31 1
-    32   10   32 1
diff --git a/mol2files_sybyl/mobley_929676.mol2 b/mol2files_sybyl/mobley_929676.mol2
deleted file mode 100644
index a38d33ab..00000000
--- a/mol2files_sybyl/mobley_929676.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-1_bromohexane
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.6381   -0.6734    0.5815 C.3       1 MOL        -0.0901
-      2 C2         -0.0406   -1.0401    1.8915 C.3       1 MOL        -0.0782
-      3 C3          0.8444   -1.9478    2.7457 C.3       1 MOL        -0.0772
-      4 C4          0.1443   -2.3418    4.0483 C.3       1 MOL        -0.0793
-      5 C5          1.0444   -3.2288    4.9152 C.3       1 MOL        -0.0782
-      6 C6          0.3550   -3.7247    6.1768 C.3       1 MOL        -0.0057
-      7 Br1         1.5375   -4.8555    7.2311 Br        1 MOL        -0.1812
-      8 H1          1.5782   -0.1425    0.7619 H         1 MOL         0.0324
-      9 H2         -0.0111   -0.0225   -0.0124 H         1 MOL         0.0324
-     10 H3          0.8562   -1.5676   -0.0109 H         1 MOL         0.0324
-     11 H4         -0.2761   -0.1227    2.4437 H         1 MOL         0.0387
-     12 H5         -0.9913   -1.5422    1.6761 H         1 MOL         0.0387
-     13 H6          1.7852   -1.4330    2.9755 H         1 MOL         0.0398
-     14 H7          1.1003   -2.8507    2.1781 H         1 MOL         0.0398
-     15 H8         -0.7841   -2.8777    3.8163 H         1 MOL         0.0432
-     16 H9         -0.1346   -1.4343    4.5952 H         1 MOL         0.0432
-     17 H10         1.9664   -2.6907    5.1668 H         1 MOL         0.0539
-     18 H11         1.3407   -4.1043    4.3240 H         1 MOL         0.0539
-     19 H12         0.0266   -2.9068    6.8234 H         1 MOL         0.0709
-     20 H13        -0.5054   -4.3520    5.9274 H         1 MOL         0.0709
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    5    6 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    4   15 1
-    15    4   16 1
-    16    5   17 1
-    17    5   18 1
-    18    6   19 1
-    19    6   20 1
diff --git a/mol2files_sybyl/mobley_9414831.mol2 b/mol2files_sybyl/mobley_9414831.mol2
deleted file mode 100644
index 91bbfff6..00000000
--- a/mol2files_sybyl/mobley_9414831.mol2
+++ /dev/null
@@ -1,51 +0,0 @@
-@<TRIPOS>MOLECULE
-1_methylnaphthalene
-   21    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5682   -2.0626    0.2276 C.ar      1 MOL        -0.1282
-      2 C2          0.3420   -1.0307    0.0184 C.ar      1 MOL        -0.1286
-      3 C3          3.0392   -5.3112   -0.1006 C.ar      1 MOL        -0.1238
-      4 C4         -0.1295   -3.3868    0.2509 C.ar      1 MOL        -0.1180
-      5 C5          1.6942   -1.3191   -0.1681 C.ar      1 MOL        -0.1187
-      6 C6          1.6869   -5.0226    0.0857 C.ar      1 MOL        -0.1224
-      7 C7          3.9495   -4.2793   -0.3094 C.ar      1 MOL        -0.1307
-      8 C8          1.2279   -3.6954    0.0653 C.ar      1 MOL        -0.0346
-      9 C9          2.1534   -2.6461   -0.1474 C.ar      1 MOL        -0.0326
-     10 C10         3.5108   -2.9550   -0.3332 C.ar      1 MOL        -0.0541
-     11 C11         4.5424   -1.8938   -0.5630 C.3       1 MOL        -0.0625
-     12 H1         -1.6210   -1.8375    0.3714 H         1 MOL         0.1316
-     13 H2         -0.0010   -0.0004   -0.0001 H         1 MOL         0.1311
-     14 H3          3.3815   -6.3418   -0.0815 H         1 MOL         0.1314
-     15 H4         -0.8587   -4.1774    0.4165 H         1 MOL         0.1317
-     16 H5          2.3743   -0.4857   -0.3288 H         1 MOL         0.1325
-     17 H6          0.9934   -5.8453    0.2481 H         1 MOL         0.1318
-     18 H7          5.0007   -4.5162   -0.4523 H         1 MOL         0.1311
-     19 H8          5.2388   -1.8580    0.2809 H         1 MOL         0.0443
-     20 H9          5.1087   -2.0894   -1.4801 H         1 MOL         0.0443
-     21 H10         4.0741   -0.9099   -0.6765 H         1 MOL         0.0443
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6    8 ar
-     9    7   10 ar
-    10    8    9 ar
-    11    9   10 ar
-    12   10   11 1
-    13    1   12 1
-    14    2   13 1
-    15    3   14 1
-    16    4   15 1
-    17    5   16 1
-    18    6   17 1
-    19    7   18 1
-    20   11   19 1
-    21   11   20 1
-    22   11   21 1
diff --git a/mol2files_sybyl/mobley_9434451.mol2 b/mol2files_sybyl/mobley_9434451.mol2
deleted file mode 100644
index cae32e51..00000000
--- a/mol2files_sybyl/mobley_9434451.mol2
+++ /dev/null
@@ -1,29 +0,0 @@
-@<TRIPOS>MOLECULE
-2_bromopropane
-   11    10     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7777   -0.6550    0.4066 C.3       1 MOL        -0.0948
-      2 C2          1.2374    0.9192    2.3226 C.3       1 MOL        -0.0948
-      3 C3          0.8743   -0.4978    1.9142 C.3       1 MOL         0.0260
-      4 Br1         2.2421   -1.7220    2.5920 Br        1 MOL        -0.1978
-      5 H1          0.5234   -1.6845    0.1318 H         1 MOL         0.0473
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0473
-      7 H3          1.7224   -0.4034   -0.0884 H         1 MOL         0.0473
-      8 H4          1.3098    1.0104    3.4120 H         1 MOL         0.0473
-      9 H5          0.4754    1.6267    1.9791 H         1 MOL         0.0473
-     10 H6          2.1995    1.2286    1.8992 H         1 MOL         0.0473
-     11 H7         -0.0617   -0.8049    2.3911 H         1 MOL         0.0775
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    3 1
-     3    3    4 1
-     4    1    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
diff --git a/mol2files_sybyl/mobley_9460824.mol2 b/mol2files_sybyl/mobley_9460824.mol2
deleted file mode 100644
index 1bce6194..00000000
--- a/mol2files_sybyl/mobley_9460824.mol2
+++ /dev/null
@@ -1,67 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08045_AM1BCC_v1_0
-   30    29     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2525   -0.3128   -0.2175 C.3       1 MOL        -0.1036
-      2 C2          0.2967   -1.2186    5.7247 C.3       1 MOL        -0.1036
-      3 C3          8.9201   -1.9664    0.0309 C.3       1 MOL        -0.0934
-      4 C4          0.9534    0.2593    0.4989 C.3       1 MOL         0.1333
-      5 C5          1.0242   -0.2552    4.8093 C.3       1 MOL         0.1333
-      6 C6          7.7090   -1.1915    0.5178 C.3       1 MOL        -0.0614
-      7 C7          5.0908   -1.1085    1.3536 C.3       1 MOL         0.1337
-      8 O1          0.9944   -0.2819    1.8106 O.3       1 MOL        -0.4658
-      9 O2          1.9111   -1.0004    3.9893 O.3       1 MOL        -0.4658
-     10 P1          2.4252   -0.3603    2.5830 P.3       1 MOL         0.6259
-     11 S1          3.2735    1.3809    2.8110 S.2       1 MOL        -0.4606
-     12 S2          6.3108   -2.3215    0.7840 S.3       1 MOL        -0.0250
-     13 S3          3.5046   -1.9058    1.6583 S.3       1 MOL        -0.3488
-     14 H1         -0.1845   -1.4044   -0.2732 H         1 MOL         0.0501
-     15 H2         -1.1729   -0.0785    0.3277 H         1 MOL         0.0501
-     16 H3         -0.3309    0.0885   -1.2317 H         1 MOL         0.0501
-     17 H4         -0.2697   -1.9510    5.1400 H         1 MOL         0.0501
-     18 H5          1.0085   -1.7820    6.3369 H         1 MOL         0.0501
-     19 H6         -0.3923   -0.6850    6.3852 H         1 MOL         0.0501
-     20 H7          9.2404   -2.7144    0.7641 H         1 MOL         0.0447
-     21 H8          8.7190   -2.4729   -0.9191 H         1 MOL         0.0447
-     22 H9          9.7594   -1.2819   -0.1308 H         1 MOL         0.0447
-     23 H10         0.8666    1.3479    0.5679 H         1 MOL         0.0665
-     24 H11         1.8658    0.0122   -0.0521 H         1 MOL         0.0665
-     25 H12         1.6022    0.4583    5.4041 H         1 MOL         0.0665
-     26 H13         0.3012    0.2943    4.1988 H         1 MOL         0.0665
-     27 H14         7.4285   -0.4388   -0.2254 H         1 MOL         0.0941
-     28 H15         7.9478   -0.6843    1.4577 H         1 MOL         0.0941
-     29 H16         5.4474   -0.6480    2.2787 H         1 MOL         0.1062
-     30 H17         4.9615   -0.3342    0.5929 H         1 MOL         0.1062
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    5 1
-     3    3    6 1
-     4    4    8 1
-     5    5    9 1
-     6    6   12 1
-     7    7   12 1
-     8    7   13 1
-     9    8   10 1
-    10    9   10 1
-    11   10   11 2
-    12   10   13 1
-    13    1   14 1
-    14    1   15 1
-    15    1   16 1
-    16    2   17 1
-    17    2   18 1
-    18    2   19 1
-    19    3   20 1
-    20    3   21 1
-    21    3   22 1
-    22    4   23 1
-    23    4   24 1
-    24    5   25 1
-    25    5   26 1
-    26    6   27 1
-    27    6   28 1
-    28    7   29 1
-    29    7   30 1
diff --git a/mol2files_sybyl/mobley_9478823.mol2 b/mol2files_sybyl/mobley_9478823.mol2
deleted file mode 100644
index a79fa3ec..00000000
--- a/mol2files_sybyl/mobley_9478823.mol2
+++ /dev/null
@@ -1,44 +0,0 @@
-@<TRIPOS>MOLECULE
-o_xylene
-   18    18     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.8846   -1.0376   -0.1090 C.ar      1 MOL        -0.1316
-      2 C2          0.8176   -0.4410    0.5626 C.ar      1 MOL        -0.1316
-      3 C3          2.9348   -1.6038    0.6137 C.ar      1 MOL        -0.1268
-      4 C4          0.8008   -0.4105    1.9570 C.ar      1 MOL        -0.1268
-      5 C5          2.9180   -1.5734    2.0082 C.ar      1 MOL        -0.0686
-      6 C6          1.8509   -0.9767    2.6799 C.ar      1 MOL        -0.0686
-      7 C7          4.0541   -2.1853    2.7603 C.3       1 MOL        -0.0589
-      8 C8          1.8108   -0.9320    4.1721 C.3       1 MOL        -0.0589
-      9 H1          1.8974   -1.0617   -1.1945 H         1 MOL         0.1296
-     10 H2         -0.0001   -0.0006   -0.0005 H         1 MOL         0.1296
-     11 H3          3.7611   -2.0672    0.0812 H         1 MOL         0.1295
-     12 H4         -0.0350    0.0566    2.4715 H         1 MOL         0.1295
-     13 H5          4.5578   -1.4268    3.3706 H         1 MOL         0.0422
-     14 H6          3.7054   -2.9896    3.4196 H         1 MOL         0.0422
-     15 H7          4.7887   -2.6286    2.0767 H         1 MOL         0.0422
-     16 H8          2.7162   -0.4528    4.5623 H         1 MOL         0.0422
-     17 H9          0.9376   -0.3720    4.5287 H         1 MOL         0.0422
-     18 H10         1.7383   -1.9409    4.5971 H         1 MOL         0.0422
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    3 ar
-     3    2    4 ar
-     4    3    5 ar
-     5    4    6 ar
-     6    5    6 ar
-     7    5    7 1
-     8    6    8 1
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    4   12 1
-    13    7   13 1
-    14    7   14 1
-    15    7   15 1
-    16    8   16 1
-    17    8   17 1
-    18    8   18 1
diff --git a/mol2files_sybyl/mobley_9507933.mol2 b/mol2files_sybyl/mobley_9507933.mol2
deleted file mode 100644
index 06f2a0e1..00000000
--- a/mol2files_sybyl/mobley_9507933.mol2
+++ /dev/null
@@ -1,42 +0,0 @@
-@<TRIPOS>MOLECULE
-25_dimethylpyridine
-   17    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.5677   -0.0179    1.4844 C.ar      1 MOL        -0.0923
-      2 C2          0.3026   -0.3176    0.9912 C.ar      1 MOL        -0.2470
-      3 C3          0.9946   -1.1500    3.4961 C.ar      1 MOL         0.3990
-      4 C4          1.9281   -0.4384    2.7598 C.ar      1 MOL        -0.1886
-      5 C5         -0.5582   -1.0347    1.8066 C.ar      1 MOL         0.4062
-      6 C6          3.2740   -0.1347    3.3154 C.3       1 MOL        -0.0550
-      7 C7         -1.9243   -1.3737    1.3099 C.3       1 MOL        -0.1460
-      8 N1         -0.2436   -1.4601    3.0507 N.ar      1 MOL        -0.6647
-      9 H1          2.2657    0.5432    0.8692 H         1 MOL         0.1364
-     10 H2          0.0087    0.0045   -0.0020 H         1 MOL         0.1405
-     11 H3          1.2194   -1.5041    4.4976 H         1 MOL         0.0204
-     12 H4          3.3037    0.8866    3.7184 H         1 MOL         0.0451
-     13 H5          3.5431   -0.8314    4.1218 H         1 MOL         0.0451
-     14 H6          4.0559   -0.2252    2.5480 H         1 MOL         0.0451
-     15 H7         -2.3292   -2.2292    1.8634 H         1 MOL         0.0519
-     16 H8         -2.6112   -0.5260    1.4266 H         1 MOL         0.0519
-     17 H9         -1.9075   -1.6254    0.2419 H         1 MOL         0.0519
-@<TRIPOS>BOND
-     1    1    2 ar
-     2    1    4 ar
-     3    2    5 ar
-     4    3    4 ar
-     5    3    8 ar
-     6    4    6 1
-     7    5    7 1
-     8    5    8 ar
-     9    1    9 1
-    10    2   10 1
-    11    3   11 1
-    12    6   12 1
-    13    6   13 1
-    14    6   14 1
-    15    7   15 1
-    16    7   16 1
-    17    7   17 1
diff --git a/mol2files_sybyl/mobley_951560.mol2 b/mol2files_sybyl/mobley_951560.mol2
deleted file mode 100644
index c5cbb1b8..00000000
--- a/mol2files_sybyl/mobley_951560.mol2
+++ /dev/null
@@ -1,40 +0,0 @@
-@<TRIPOS>MOLECULE
-piperazine
-   16    16     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0039   -0.2215    0.3782 C.3       1 MOL         0.1287
-      2 C2          1.0006   -1.5986    1.0417 C.3       1 MOL         0.1287
-      3 C3          2.6914    0.5166    1.9303 C.3       1 MOL         0.1287
-      4 C4          2.6833   -0.8624    2.5896 C.3       1 MOL         0.1287
-      5 N1          1.3943    0.8215    1.3268 N.3       1 MOL        -0.7994
-      6 N2          2.2997   -1.9124    1.6424 N.3       1 MOL        -0.7994
-      7 H1          1.6829   -0.2167   -0.4837 H         1 MOL         0.0463
-      8 H2          0.0002   -0.0000   -0.0003 H         1 MOL         0.0463
-      9 H3          0.2142   -1.6498    1.8055 H         1 MOL         0.0463
-     10 H4          0.7657   -2.3605    0.2904 H         1 MOL         0.0463
-     11 H5          2.9207    1.2771    2.6846 H         1 MOL         0.0463
-     12 H6          3.4803    0.5702    1.1695 H         1 MOL         0.0463
-     13 H7          3.6847   -1.0840    2.9746 H         1 MOL         0.0463
-     14 H8          2.0007   -0.8683    3.4490 H         1 MOL         0.0463
-     15 H9          1.4445    1.7192    0.8465 H         1 MOL         0.3568
-     16 H10         2.2424   -2.8061    2.1294 H         1 MOL         0.3568
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    5 1
-     3    2    6 1
-     4    3    4 1
-     5    3    5 1
-     6    4    6 1
-     7    1    7 1
-     8    1    8 1
-     9    2    9 1
-    10    2   10 1
-    11    3   11 1
-    12    3   12 1
-    13    4   13 1
-    14    4   14 1
-    15    5   15 1
-    16    6   16 1
diff --git a/mol2files_sybyl/mobley_9534740.mol2 b/mol2files_sybyl/mobley_9534740.mol2
deleted file mode 100644
index c3f36b04..00000000
--- a/mol2files_sybyl/mobley_9534740.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-d-glucose
-   24    24     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.4240   -1.4910   -0.6420 C.3       1 MOL         0.0719
-      2 C2         -0.7390   -0.1330   -0.8000 C.3       1 MOL         0.0843
-      3 C3         -0.4800   -2.6340   -1.0160 C.3       1 MOL         0.0882
-      4 C4         -0.0640   -0.0220   -2.1700 C.3       1 MOL         0.0807
-      5 C5          0.2030   -2.3730   -2.3590 C.3       1 MOL         0.3193
-      6 C6          0.7250    1.2760   -2.3060 C.3       1 MOL         0.1382
-      7 O1          0.8520   -1.1030   -2.3510 O.3       1 MOL        -0.4644
-      8 O2         -1.8480   -1.6520    0.7120 O.3       1 MOL        -0.5695
-      9 O3         -1.7100    0.9020   -0.6670 O.3       1 MOL        -0.5751
-     10 O4         -1.2210   -3.8520   -1.0860 O.3       1 MOL        -0.5582
-     11 O5          1.1670   -3.4050   -2.5670 O.3       1 MOL        -0.5806
-     12 O6          1.3270    1.3050   -3.5870 O.3       1 MOL        -0.5933
-     13 H1         -2.3370   -1.5300   -1.2480 H         1 MOL         0.0760
-     14 H2          0.0000    0.0020   -0.0010 H         1 MOL         0.0913
-     15 H3          0.2720   -2.7730   -0.2310 H         1 MOL         0.1066
-     16 H4         -0.8140   -0.0420   -2.9720 H         1 MOL         0.0548
-     17 H5         -0.5170   -2.4240   -3.1850 H         1 MOL         0.0366
-     18 H6          1.5010    1.3220   -1.5420 H         1 MOL         0.0435
-     19 H7          0.0560    2.1310   -2.2030 H         1 MOL         0.0918
-     20 H8         -1.0490   -1.6000    1.2570 H         1 MOL         0.4118
-     21 H9         -2.3640    0.7580   -1.3690 H         1 MOL         0.4094
-     22 H10        -1.8990   -3.7220   -1.7660 H         1 MOL         0.4008
-     23 H11         1.5860   -3.2200   -3.4210 H         1 MOL         0.4276
-     24 H12         1.8230    2.1390   -3.6510 H         1 MOL         0.4080
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    1    8 1
-     4    2    4 1
-     5    2    9 1
-     6    3    5 1
-     7    3   10 1
-     8    4    6 1
-     9    4    7 1
-    10    5    7 1
-    11    5   11 1
-    12    6   12 1
-    13    1   13 1
-    14    2   14 1
-    15    3   15 1
-    16    4   16 1
-    17    5   17 1
-    18    6   18 1
-    19    6   19 1
-    20    8   20 1
-    21    9   21 1
-    22   10   22 1
-    23   11   23 1
-    24   12   24 1
diff --git a/mol2files_sybyl/mobley_9557440.mol2 b/mol2files_sybyl/mobley_9557440.mol2
deleted file mode 100644
index f81448dd..00000000
--- a/mol2files_sybyl/mobley_9557440.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-5-chlorouracil
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -1.2670    0.4240    1.5540 C.2       1 MOL         0.0512
-      2 C2         -2.2300    0.0050    2.3790 C.2       1 MOL        -0.1791
-      3 C3         -2.7450   -1.3830    2.2600 C.2       1 MOL         0.7231
-      4 C4         -1.1330   -1.6990    0.3900 C.2       1 MOL         0.8034
-      5 N1         -0.7300   -0.3870    0.5910 N.am      1 MOL        -0.4662
-      6 N2         -2.1410   -2.1330    1.2560 N.am      1 MOL        -0.5835
-      7 O1         -3.6280   -1.8180    2.9940 O.2       1 MOL        -0.5820
-      8 O2         -0.6440   -2.4230   -0.4780 O.2       1 MOL        -0.6285
-      9 Cl1        -2.9010    1.0230    3.5870 Cl        1 MOL        -0.0320
-     10 H1         -0.8530    1.4240    1.5940 H         1 MOL         0.1753
-     11 H2          0.0000   -0.0090   -0.0050 H         1 MOL         0.3595
-     12 H3         -2.4640   -3.0890    1.1390 H         1 MOL         0.3588
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    5 1
-     3    2    3 1
-     4    2    9 1
-     5    3    6 am
-     6    3    7 2
-     7    4    5 am
-     8    4    6 am
-     9    4    8 2
-    10    1   10 1
-    11    5   11 1
-    12    6   12 1
diff --git a/mol2files_sybyl/mobley_9565165.mol2 b/mol2files_sybyl/mobley_9565165.mol2
deleted file mode 100644
index 54332778..00000000
--- a/mol2files_sybyl/mobley_9565165.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@<TRIPOS>MOLECULE
-fluorene
-   23    25     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -5.3217   -3.2599    2.6134 C.ar      1 MOL        -0.1328
-      2 C2         -0.3097   -1.0173    0.2253 C.ar      1 MOL        -0.1328
-      3 C3         -5.1927   -4.6579    2.6816 C.ar      1 MOL        -0.1258
-      4 C4          0.5605   -2.0835   -0.0599 C.ar      1 MOL        -0.1258
-      5 C5         -4.2939   -2.4675    2.0931 C.ar      1 MOL        -0.1038
-      6 C6         -1.5665   -1.2472    0.7934 C.ar      1 MOL        -0.1038
-      7 C7         -4.0333   -5.2918    2.2310 C.ar      1 MOL        -0.1183
-      8 C8          0.1920   -3.4011    0.2179 C.ar      1 MOL        -0.1183
-      9 C9         -3.1436   -3.0961    1.6462 C.ar      1 MOL        -0.0408
-     10 C10        -1.9322   -2.5541    1.0692 C.ar      1 MOL        -0.0408
-     11 C11        -3.0198   -4.5019    1.7175 C.ar      1 MOL        -0.0751
-     12 C12        -1.0528   -3.6217    0.7806 C.ar      1 MOL        -0.0751
-     13 C13        -1.6781   -4.9443    1.1721 C.3       1 MOL        -0.0118
-     14 H1         -6.2342   -2.7894    2.9708 H         1 MOL         0.1312
-     15 H2         -0.0000    0.0001   -0.0002 H         1 MOL         0.1312
-     16 H3         -6.0064   -5.2511    3.0906 H         1 MOL         0.1308
-     17 H4          1.5322   -1.8777   -0.5011 H         1 MOL         0.1308
-     18 H5         -4.4083   -1.3898    2.0467 H         1 MOL         0.1349
-     19 H6         -2.2271   -0.4135    1.0075 H         1 MOL         0.1349
-     20 H7         -3.9348   -6.3702    2.2848 H         1 MOL         0.1338
-     21 H8          0.8647   -4.2225   -0.0018 H         1 MOL         0.1338
-     22 H9         -1.0871   -5.4370    1.9494 H         1 MOL         0.0719
-     23 H10        -1.8093   -5.5849    0.2952 H         1 MOL         0.0719
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    6 ar
-     5    3    7 ar
-     6    4    8 ar
-     7    5    9 ar
-     8    6   10 ar
-     9    7   11 ar
-    10    8   12 ar
-    11    9   10 1
-    12    9   11 ar
-    13   10   12 ar
-    14   11   13 1
-    15   12   13 1
-    16    1   14 1
-    17    2   15 1
-    18    3   16 1
-    19    4   17 1
-    20    5   18 1
-    21    6   19 1
-    22    7   20 1
-    23    8   21 1
-    24   13   22 1
-    25   13   23 1
diff --git a/mol2files_sybyl/mobley_9571888.mol2 b/mol2files_sybyl/mobley_9571888.mol2
deleted file mode 100644
index 5b961882..00000000
--- a/mol2files_sybyl/mobley_9571888.mol2
+++ /dev/null
@@ -1,60 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08029_AM1BCC_v1_0
-   25    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2908   -0.4740   -2.7047 C.2       1 MOL        -0.0435
-      2 C2         -1.4890   -1.0683   -2.7386 C.2       1 MOL        -0.0435
-      3 C3         -0.2208    1.0649   -0.1012 C.3       1 MOL         0.1641
-      4 C4         -2.8767   -0.2507   -0.1769 C.3       1 MOL         0.1641
-      5 C5         -1.1215    1.3945   -1.2952 C.3       1 MOL        -0.0966
-      6 C6         -2.5389    0.6918   -1.3357 C.3       1 MOL        -0.0966
-      7 C7         -0.5288    1.0235   -2.6987 C.3       1 MOL         0.0786
-      8 C8         -2.5370    0.0277   -2.7560 C.3       1 MOL         0.0786
-      9 C9         -1.7851    1.0860   -3.6270 C.3       1 MOL         0.1365
-     10 O1         -2.0438    1.2132    3.2250 O.2       1 MOL        -0.4382
-     11 O2         -0.8090    1.5758    1.0882 O.3       1 MOL        -0.4018
-     12 O3         -2.9815    0.5001    1.0261 O.3       1 MOL        -0.4018
-     13 S1         -1.6658    0.5230    1.9526 S.o       1 MOL         0.7947
-     14 Cl1         1.2306   -1.2069   -2.5888 Cl        1 MOL        -0.0066
-     15 Cl2        -1.8306   -2.7251   -2.6751 Cl        1 MOL        -0.0066
-     16 Cl3         0.8254    2.0265   -3.1871 Cl        1 MOL        -0.0709
-     17 Cl4        -4.1307   -0.4314   -3.3286 Cl        1 MOL        -0.0709
-     18 Cl5        -1.4848    0.5782   -5.3342 Cl        1 MOL        -0.0861
-     19 Cl6        -2.5800    2.6948   -3.7143 Cl        1 MOL        -0.0861
-     20 H1          0.0053   -0.0042   -0.0120 H         1 MOL         0.0522
-     21 H2          0.7411    1.5761   -0.2164 H         1 MOL         0.0522
-     22 H3         -3.8599   -0.7026   -0.3476 H         1 MOL         0.0522
-     23 H4         -2.1680   -1.0809   -0.0738 H         1 MOL         0.0522
-     24 H5         -1.3090    2.4772   -1.2507 H         1 MOL         0.1120
-     25 H6         -3.2889    1.4956   -1.3073 H         1 MOL         0.1120
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    7 1
-     3    1   14 1
-     4    2    8 1
-     5    2   15 1
-     6    3    5 1
-     7    3   11 1
-     8    4    6 1
-     9    4   12 1
-    10    5    6 1
-    11    5    7 1
-    12    6    8 1
-    13    7    9 1
-    14    7   16 1
-    15    8    9 1
-    16    8   17 1
-    17    9   18 1
-    18    9   19 1
-    19   10   13 2
-    20   11   13 1
-    21   12   13 1
-    22    3   20 1
-    23    3   21 1
-    24    4   22 1
-    25    4   23 1
-    26    5   24 1
-    27    6   25 1
diff --git a/mol2files_sybyl/mobley_9624458.mol2 b/mol2files_sybyl/mobley_9624458.mol2
deleted file mode 100644
index e7f58c6f..00000000
--- a/mol2files_sybyl/mobley_9624458.mol2
+++ /dev/null
@@ -1,29 +0,0 @@
-@<TRIPOS>MOLECULE
-13_dichloropropane
-   11    10     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7220   -0.5599   -0.6078 C.3       1 MOL        -0.0986
-      2 C2          1.8694    0.3695   -0.9976 C.3       1 MOL         0.0358
-      3 C3         -0.0268   -1.2071   -1.7706 C.3       1 MOL         0.0358
-      4 Cl1         1.3113    1.7499   -1.9700 Cl        1 MOL        -0.1937
-      5 Cl2         1.0332   -2.2396   -2.7572 Cl        1 MOL        -0.1937
-      6 H1          1.1211   -1.3485    0.0426 H         1 MOL         0.0675
-      7 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0675
-      8 H3          2.3372    0.7789   -0.0967 H         1 MOL         0.0699
-      9 H4          2.6434   -0.1525   -1.5669 H         1 MOL         0.0699
-     10 H5         -0.4807   -0.4623   -2.4301 H         1 MOL         0.0699
-     11 H6         -0.8290   -1.8445   -1.3855 H         1 MOL         0.0699
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 1
-     3    2    4 1
-     4    3    5 1
-     5    1    6 1
-     6    1    7 1
-     7    2    8 1
-     8    2    9 1
-     9    3   10 1
-    10    3   11 1
diff --git a/mol2files_sybyl/mobley_9653690.mol2 b/mol2files_sybyl/mobley_9653690.mol2
deleted file mode 100644
index a282cc71..00000000
--- a/mol2files_sybyl/mobley_9653690.mol2
+++ /dev/null
@@ -1,62 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_013
-   27    27     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.5830   -0.6710   -1.2600 C.2       1 MOL        -0.1572
-      2 C2          0.5220    0.0960   -1.2540 C.2       1 MOL        -0.1114
-      3 C3         -2.3020   -0.3050    3.2910 C.2       1 MOL        -0.2240
-      4 C4         -1.4430   -0.9300    2.4730 C.2       1 MOL        -0.1114
-      5 C5         -1.3260   -1.0780   -0.0210 C.3       1 MOL        -0.0412
-      6 C6          0.6110   -0.1310    1.2810 C.3       1 MOL        -0.1034
-      7 C7          1.1470    0.5830    0.0320 C.3       1 MOL         0.1793
-      8 C8         -0.9170   -0.2800    1.2280 C.3       1 MOL        -0.0295
-      9 C9          1.2100    0.4880   -2.5300 C.3       1 MOL        -0.0569
-     10 C10        -0.9530   -2.3210    2.7500 C.3       1 MOL        -0.0609
-     11 O1          0.8990    1.9810    0.1750 O.3       1 MOL        -0.5958
-     12 H1         -0.9900   -1.0240   -2.2040 H         1 MOL         0.1240
-     13 H2         -2.6760   -0.7840    4.1890 H         1 MOL         0.1130
-     14 H3         -2.6510    0.7010    3.0820 H         1 MOL         0.1130
-     15 H4         -2.4010   -0.9440   -0.1950 H         1 MOL         0.0522
-     16 H5         -1.1630   -2.1530    0.1340 H         1 MOL         0.0522
-     17 H6          1.0730   -1.1240    1.3570 H         1 MOL         0.0482
-     18 H7          0.8980    0.4290    2.1800 H         1 MOL         0.0482
-     19 H8          2.2330    0.4420   -0.0040 H         1 MOL         0.0357
-     20 H9         -1.3650    0.7210    1.1690 H         1 MOL         0.0677
-     21 H10         0.7920    1.4240   -2.8930 H         1 MOL         0.0450
-     22 H11         1.0640   -0.2910   -3.2750 H         1 MOL         0.0450
-     23 H12         2.2750    0.6100   -2.3440 H         1 MOL         0.0450
-     24 H13        -1.6180   -3.0570    2.2860 H         1 MOL         0.0417
-     25 H14         0.0540   -2.4560    2.3440 H         1 MOL         0.0417
-     26 H15        -0.9120   -2.5380    3.8230 H         1 MOL         0.0417
-     27 H16         1.3150    2.2500    1.0080 H         1 MOL         0.3980
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    5 1
-     3    2    7 1
-     4    2    9 1
-     5    3    4 2
-     6    4    8 1
-     7    4   10 1
-     8    5    8 1
-     9    6    7 1
-    10    6    8 1
-    11    7   11 1
-    12    1   12 1
-    13    3   13 1
-    14    3   14 1
-    15    5   15 1
-    16    5   16 1
-    17    6   17 1
-    18    6   18 1
-    19    7   19 1
-    20    8   20 1
-    21    9   21 1
-    22    9   22 1
-    23    9   23 1
-    24   10   24 1
-    25   10   25 1
-    26   10   26 1
-    27   11   27 1
diff --git a/mol2files_sybyl/mobley_967099.mol2 b/mol2files_sybyl/mobley_967099.mol2
deleted file mode 100644
index 4b951ee4..00000000
--- a/mol2files_sybyl/mobley_967099.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-2_nitropropane
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.3746   -0.4200    0.9408 C.3       1 MOL        -0.1103
-      2 C2          1.3403    0.8518    2.2981 C.3       1 MOL        -0.1103
-      3 C3          0.7139   -0.4968    1.9952 C.3       1 MOL        -0.0501
-      4 N1          1.7805   -1.3770    1.4723 N.pl3     1 MOL         0.2227
-      5 O1          2.0382   -2.4080    2.1128 O.3       1 MOL        -0.2116
-      6 O2          2.3347   -1.0336    0.4164 O.2       1 MOL        -0.2116
-      7 H1         -1.2012    0.2102    1.2854 H         1 MOL         0.0620
-      8 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0620
-      9 H3         -0.7802   -1.4136    0.7190 H         1 MOL         0.0620
-     10 H4          2.1460    0.7563    3.0349 H         1 MOL         0.0620
-     11 H5          0.5932    1.5409    2.7058 H         1 MOL         0.0620
-     12 H6          1.7686    1.3118    1.3999 H         1 MOL         0.0620
-     13 H7          0.3457   -0.9744    2.9080 H         1 MOL         0.0990
-@<TRIPOS>BOND
-     1    1    3 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    4    6 2
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
diff --git a/mol2files_sybyl/mobley_9671033.mol2 b/mol2files_sybyl/mobley_9671033.mol2
deleted file mode 100644
index 48023090..00000000
--- a/mol2files_sybyl/mobley_9671033.mol2
+++ /dev/null
@@ -1,33 +0,0 @@
-@<TRIPOS>MOLECULE
-1_nitropropane
-   13    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.2800   -0.7283    0.7679 C.3       1 MOL        -0.0998
-      2 C2          0.5917   -0.5782    2.0042 C.3       1 MOL        -0.0888
-      3 C3          0.4518    0.8068    2.6092 C.3       1 MOL        -0.0752
-      4 N1          1.2713    0.8523    3.8316 N.pl3     1 MOL         0.2285
-      5 O1          0.7255    0.5469    4.9065 O.3       1 MOL        -0.2111
-      6 O2          2.4658    1.1767    3.7111 O.2       1 MOL        -0.2111
-      7 H1         -1.3368   -0.5810    1.0130 H         1 MOL         0.0458
-      8 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0458
-      9 H3         -0.1663   -1.7306    0.3430 H         1 MOL         0.0458
-     10 H4          1.6373   -0.7709    1.7332 H         1 MOL         0.0669
-     11 H5          0.3111   -1.3440    2.7378 H         1 MOL         0.0669
-     12 H6         -0.5736    1.0311    2.9136 H         1 MOL         0.0932
-     13 H7          0.8308    1.5930    1.9514 H         1 MOL         0.0932
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    4    6 2
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    3   12 1
-    12    3   13 1
diff --git a/mol2files_sybyl/mobley_9705941.mol2 b/mol2files_sybyl/mobley_9705941.mol2
deleted file mode 100644
index 69ed0db8..00000000
--- a/mol2files_sybyl/mobley_9705941.mol2
+++ /dev/null
@@ -1,32 +0,0 @@
-@<TRIPOS>MOLECULE
-2_methylthiophene
-   12    12     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.0619    0.6736   -2.1200 C.2       1 MOL        -0.1540
-      2 C2         -0.3790   -0.1513   -1.0023 C.2       1 MOL        -0.1602
-      3 C3         -0.6859    0.2469   -3.2715 C.2       1 MOL        -0.1665
-      4 C4         -1.2335   -1.1769   -1.3423 C.2       1 MOL        -0.0921
-      5 C5         -1.7911   -2.2366   -0.4737 C.3       1 MOL        -0.0301
-      6 S1         -1.6496   -1.1428   -3.0031 S.3       1 MOL        -0.0051
-      7 H1          0.5912    1.5357   -2.0817 H         1 MOL         0.1516
-      8 H2          0.0021    0.0035   -0.0008 H         1 MOL         0.1517
-      9 H3         -0.6216    0.6848   -4.2576 H         1 MOL         0.1691
-     10 H4         -1.1749   -2.3706    0.4292 H         1 MOL         0.0452
-     11 H5         -2.8165   -2.0097   -0.1400 H         1 MOL         0.0452
-     12 H6         -1.8391   -3.2099   -0.9882 H         1 MOL         0.0452
-@<TRIPOS>BOND
-     1    1    2 1
-     2    1    3 2
-     3    2    4 2
-     4    3    6 1
-     5    4    5 1
-     6    4    6 1
-     7    1    7 1
-     8    2    8 1
-     9    3    9 1
-    10    5   10 1
-    11    5   11 1
-    12    5   12 1
diff --git a/mol2files_sybyl/mobley_9729792.mol2 b/mol2files_sybyl/mobley_9729792.mol2
deleted file mode 100644
index 963bf97c..00000000
--- a/mol2files_sybyl/mobley_9729792.mol2
+++ /dev/null
@@ -1,38 +0,0 @@
-@<TRIPOS>MOLECULE
-cyclohepta_135_triene
-   15    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.7687    0.7144    0.2904 C.2       1 MOL        -0.1196
-      2 C2          2.0427    0.3200    0.1936 C.2       1 MOL        -0.1196
-      3 C3          0.2557    1.9766    0.7513 C.2       1 MOL        -0.1339
-      4 C4          3.2340    1.0545    0.5248 C.2       1 MOL        -0.1339
-      5 C5          0.9097    3.1328    0.9142 C.2       1 MOL        -0.1436
-      6 C6          3.3730    2.3701    0.7270 C.2       1 MOL        -0.1436
-      7 C7          2.3581    3.4710    0.7397 C.3       1 MOL        -0.0028
-      8 H1          0.0002    0.0003   -0.0013 H         1 MOL         0.1196
-      9 H2          2.2277   -0.6898   -0.1697 H         1 MOL         0.1196
-     10 H3         -0.8170    1.9776    0.9391 H         1 MOL         0.1180
-     11 H4          4.1355    0.4447    0.5627 H         1 MOL         0.1180
-     12 H5          0.2997    3.9825    1.2229 H         1 MOL         0.1136
-     13 H6          4.3910    2.7154    0.9116 H         1 MOL         0.1136
-     14 H7          2.4753    4.0728   -0.1691 H         1 MOL         0.0473
-     15 H8          2.6250    4.1284    1.5781 H         1 MOL         0.0473
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    3    5 2
-     5    4    6 2
-     6    5    7 1
-     7    6    7 1
-     8    1    8 1
-     9    2    9 1
-    10    3   10 1
-    11    4   11 1
-    12    5   12 1
-    13    6   13 1
-    14    7   14 1
-    15    7   15 1
diff --git a/mol2files_sybyl/mobley_9733743.mol2 b/mol2files_sybyl/mobley_9733743.mol2
deleted file mode 100644
index 393ddd91..00000000
--- a/mol2files_sybyl/mobley_9733743.mol2
+++ /dev/null
@@ -1,39 +0,0 @@
-@<TRIPOS>MOLECULE
-n_butylamine
-   16    15     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.0009   -0.0195   -0.3646 C.3       1 MOL        -0.0899
-      2 C2          1.4148    1.2879   -1.0210 C.3       1 MOL        -0.0765
-      3 C3          0.4956    1.6440   -2.1900 C.3       1 MOL        -0.0786
-      4 C4          0.8962    2.9762   -2.8215 C.3       1 MOL         0.1616
-      5 N1          0.0214    3.2872   -3.9457 N.3       1 MOL        -0.9166
-      6 H1          1.6717   -0.2548    0.4677 H         1 MOL         0.0323
-      7 H2         -0.0188    0.0444    0.0283 H         1 MOL         0.0323
-      8 H3          1.0429   -0.8478   -1.0792 H         1 MOL         0.0323
-      9 H4          1.3928    2.0887   -0.2727 H         1 MOL         0.0386
-     10 H5          2.4492    1.2014   -1.3736 H         1 MOL         0.0386
-     11 H6          0.5384    0.8478   -2.9441 H         1 MOL         0.0429
-     12 H7         -0.5416    1.6967   -1.8354 H         1 MOL         0.0429
-     13 H8          0.8346    3.7806   -2.0804 H         1 MOL         0.0225
-     14 H9          1.9309    2.9285   -3.1772 H         1 MOL         0.0225
-     15 H10        -0.2062    4.2784   -3.9259 H         1 MOL         0.3476
-     16 H11        -0.8572    2.7876   -3.8315 H         1 MOL         0.3476
-@<TRIPOS>BOND
-     1    1    2 1
-     2    2    3 1
-     3    3    4 1
-     4    4    5 1
-     5    1    6 1
-     6    1    7 1
-     7    1    8 1
-     8    2    9 1
-     9    2   10 1
-    10    3   11 1
-    11    3   12 1
-    12    4   13 1
-    13    4   14 1
-    14    5   15 1
-    15    5   16 1
diff --git a/mol2files_sybyl/mobley_9740891.mol2 b/mol2files_sybyl/mobley_9740891.mol2
deleted file mode 100644
index a29ce733..00000000
--- a/mol2files_sybyl/mobley_9740891.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-CUP08026_AM1BCC_v1_0
-   13    13     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.7552   -1.1002    4.1261 C.1       1 MOL         0.2296
-      2 C2          1.8856   -1.0363   -0.1195 C.ar      1 MOL        -0.0921
-      3 C3          0.8099   -0.4644    0.5562 C.ar      1 MOL        -0.1316
-      4 C4          2.9184   -1.6290    0.6031 C.ar      1 MOL        -0.1316
-      5 C5          1.7993   -1.0785    2.6937 C.ar      1 MOL        -0.0040
-      6 C6          0.7660   -0.4845    1.9553 C.ar      1 MOL         0.0549
-      7 C7          2.8765   -1.6510    2.0023 C.ar      1 MOL         0.0549
-      8 N1          1.7191   -1.1168    5.2863 N.1       1 MOL        -0.3308
-      9 Cl1        -0.6053    0.2469    2.7154 Cl        1 MOL        -0.0570
-     10 Cl2         4.1987   -2.4078    2.8221 Cl        1 MOL        -0.0570
-     11 H1          1.9190   -1.0202   -1.2069 H         1 MOL         0.1489
-     12 H2          0.0051   -0.0026   -0.0129 H         1 MOL         0.1579
-     13 H3          3.7570   -2.0739    0.0705 H         1 MOL         0.1579
-@<TRIPOS>BOND
-     1    1    5 1
-     2    1    8 3
-     3    2    3 ar
-     4    2    4 ar
-     5    3    6 ar
-     6    4    7 ar
-     7    5    6 ar
-     8    5    7 ar
-     9    6    9 1
-    10    7   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
diff --git a/mol2files_sybyl/mobley_9741965.mol2 b/mol2files_sybyl/mobley_9741965.mol2
deleted file mode 100644
index 1ec3490f..00000000
--- a/mol2files_sybyl/mobley_9741965.mol2
+++ /dev/null
@@ -1,47 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_028
-   20    19     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -5.6400   -1.3690    2.4780 C.3       1 MOL        -0.1301
-      2 C2         -6.2230    0.5710    0.9730 C.3       1 MOL        -0.0914
-      3 C3         -6.2440    1.1130   -0.4520 C.3       1 MOL         0.1304
-      4 C4         -5.7030   -0.8660    1.0420 C.3       1 MOL         0.1531
-      5 N1         -6.7830    3.0580   -1.7110 N.3       1 MOL         0.3792
-      6 N2         -4.0490   -2.2490    0.0360 N.3       1 MOL         0.3802
-      7 O1         -6.4090    2.3080   -2.6130 O.3       1 MOL        -0.1765
-      8 O2         -4.9440   -3.0720    0.2320 O.3       1 MOL        -0.1790
-      9 O3         -7.1890    4.2210   -1.7750 O.3       1 MOL        -0.1765
-     10 O4         -2.9360   -2.4050   -0.4700 O.3       1 MOL        -0.1790
-     11 O5         -6.7220    2.4510   -0.4260 O.3       1 MOL        -0.3530
-     12 O6         -4.3990   -0.9430    0.4730 O.3       1 MOL        -0.3610
-     13 H1         -4.9970   -0.7330    3.0940 H         1 MOL         0.0640
-     14 H2         -5.2610   -2.3960    2.5200 H         1 MOL         0.0640
-     15 H3         -6.6420   -1.3860    2.9200 H         1 MOL         0.0640
-     16 H4         -7.2330    0.6300    1.3980 H         1 MOL         0.0877
-     17 H5         -5.5950    1.2320    1.5840 H         1 MOL         0.0877
-     18 H6         -5.2420    1.1130   -0.8910 H         1 MOL         0.0762
-     19 H7         -6.9110    0.5180   -1.0850 H         1 MOL         0.0762
-     20 H8         -6.3540   -1.5260    0.4590 H         1 MOL         0.0857
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    3 1
-     3    2    4 1
-     4    3   11 1
-     5    4   12 1
-     6    5    7 1
-     7    5    9 1
-     8    5   11 1
-     9    6    8 1
-    10    6   10 1
-    11    6   12 1
-    12    1   13 1
-    13    1   14 1
-    14    1   15 1
-    15    2   16 1
-    16    2   17 1
-    17    3   18 1
-    18    3   19 1
-    19    4   20 1
diff --git a/mol2files_sybyl/mobley_9794857.mol2 b/mol2files_sybyl/mobley_9794857.mol2
deleted file mode 100644
index 53aa2383..00000000
--- a/mol2files_sybyl/mobley_9794857.mol2
+++ /dev/null
@@ -1,43 +0,0 @@
-@<TRIPOS>MOLECULE
-methyl_tert_butyl_ether
-   18    17     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1         -0.4645   -0.0646    0.9894 C.3       1 MOL        -0.1047
-      2 C2          1.6273    0.6910    2.1567 C.3       1 MOL        -0.1047
-      3 C3          1.2036   -1.7604    1.8118 C.3       1 MOL        -0.1047
-      4 C4         -1.1266   -1.4328    3.3392 C.3       1 MOL         0.1211
-      5 C5          0.5609   -0.3988    2.0719 C.3       1 MOL         0.1480
-      6 O1         -0.1082   -0.4451    3.3327 O.3       1 MOL        -0.4201
-      7 H1         -0.9608    0.8886    1.2038 H         1 MOL         0.0417
-      8 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0417
-      9 H3         -1.2548   -0.8231    0.9519 H         1 MOL         0.0417
-     10 H4          2.3378    0.4796    2.9640 H         1 MOL         0.0417
-     11 H5          1.1755    1.6620    2.3896 H         1 MOL         0.0417
-     12 H6          2.1853    0.7842    1.2194 H         1 MOL         0.0417
-     13 H7          0.4460   -2.5520    1.7867 H         1 MOL         0.0417
-     14 H8          1.7494   -1.7742    0.8629 H         1 MOL         0.0417
-     15 H9          1.8988   -2.0233    2.6173 H         1 MOL         0.0417
-     16 H10        -0.7746   -2.3166    3.8769 H         1 MOL         0.0300
-     17 H11        -1.3850   -1.6977    2.3109 H         1 MOL         0.0300
-     18 H12        -2.0089   -1.0303    3.8424 H         1 MOL         0.0300
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    5 1
-     3    3    5 1
-     4    4    6 1
-     5    5    6 1
-     6    1    7 1
-     7    1    8 1
-     8    1    9 1
-     9    2   10 1
-    10    2   11 1
-    11    2   12 1
-    12    3   13 1
-    13    3   14 1
-    14    3   15 1
-    15    4   16 1
-    16    4   17 1
-    17    4   18 1
diff --git a/mol2files_sybyl/mobley_9883303.mol2 b/mol2files_sybyl/mobley_9883303.mol2
deleted file mode 100644
index 538c98d5..00000000
--- a/mol2files_sybyl/mobley_9883303.mol2
+++ /dev/null
@@ -1,53 +0,0 @@
-@<TRIPOS>MOLECULE
-3_methylhexane
-   23    22     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          3.6307    1.4802   -5.5354 C.3       1 MOL        -0.0896
-      2 C2          0.5121   -0.1930   -2.1290 C.3       1 MOL        -0.0893
-      3 C3          1.8580   -2.6901   -3.2926 C.3       1 MOL        -0.0868
-      4 C4          3.5065    0.7682   -4.1960 C.3       1 MOL        -0.0778
-      5 C5          1.9462   -0.6264   -1.8616 C.3       1 MOL        -0.0747
-      6 C6          2.7152   -0.5354   -4.3328 C.3       1 MOL        -0.0729
-      7 C7          2.5977   -1.3718   -3.0415 C.3       1 MOL        -0.0634
-      8 H1          2.6447    1.7331   -5.9383 H         1 MOL         0.0312
-      9 H2          4.1512    0.8533   -6.2663 H         1 MOL         0.0312
-     10 H3          4.1984    2.4089   -5.4194 H         1 MOL         0.0312
-     11 H4          0.4619    0.5748   -2.9064 H         1 MOL         0.0315
-     12 H5          0.0727    0.2296   -1.2196 H         1 MOL         0.0315
-     13 H6         -0.1040   -1.0430   -2.4390 H         1 MOL         0.0315
-     14 H7          1.7817   -3.2774   -2.3716 H         1 MOL         0.0322
-     15 H8          0.8470   -2.5223   -3.6769 H         1 MOL         0.0322
-     16 H9          2.3953   -3.2977   -4.0289 H         1 MOL         0.0322
-     17 H10         4.5120    0.5664   -3.8123 H         1 MOL         0.0378
-     18 H11         3.0143    1.4423   -3.4874 H         1 MOL         0.0378
-     19 H12         2.5426    0.2495   -1.5813 H         1 MOL         0.0371
-     20 H13         1.9429   -1.2875   -0.9855 H         1 MOL         0.0371
-     21 H14         1.7093   -0.3075   -4.7061 H         1 MOL         0.0378
-     22 H15         3.1847   -1.1556   -5.1079 H         1 MOL         0.0378
-     23 H16         3.6214   -1.6353   -2.7416 H         1 MOL         0.0443
-@<TRIPOS>BOND
-     1    1    4 1
-     2    2    5 1
-     3    3    7 1
-     4    4    6 1
-     5    5    7 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    5   19 1
-    19    5   20 1
-    20    6   21 1
-    21    6   22 1
-    22    7   23 1
diff --git a/mol2files_sybyl/mobley_9897248.mol2 b/mol2files_sybyl/mobley_9897248.mol2
deleted file mode 100644
index 5e9cf188..00000000
--- a/mol2files_sybyl/mobley_9897248.mol2
+++ /dev/null
@@ -1,65 +0,0 @@
-@<TRIPOS>MOLECULE
-SAMPL4_003
-   29    28     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.2860   -2.1830   -2.1030 C.2       1 MOL        -0.1772
-      2 C2          1.8230   -1.8180    1.2680 C.2       1 MOL        -0.1742
-      3 C3          0.3850   -1.0690   -2.8520 C.2       1 MOL        -0.1244
-      4 C4          0.5260   -1.7580    0.9080 C.2       1 MOL        -0.1144
-      5 C5          1.5510   -0.8830   -3.7870 C.3       1 MOL        -0.0584
-      6 C6         -0.5890    0.0740   -2.8430 C.3       1 MOL        -0.0584
-      7 C7         -0.2730   -0.5070    1.1720 C.3       1 MOL        -0.0589
-      8 C8         -0.7970   -2.5520   -1.1270 C.3       1 MOL        -0.0402
-      9 C9          2.7790   -2.9530    1.0820 C.3       1 MOL         0.1646
-     10 C10        -0.2460   -2.8910    0.2650 C.3       1 MOL        -0.0422
-     11 O1          3.2800   -3.3370    2.3550 O.3       1 MOL        -0.6008
-     12 H1          1.0700   -2.9340   -2.1970 H         1 MOL         0.1270
-     13 H2          2.2640   -0.9380    1.7350 H         1 MOL         0.1440
-     14 H3          1.3150   -1.2950   -4.7730 H         1 MOL         0.0404
-     15 H4          1.8140    0.1710   -3.9220 H         1 MOL         0.0404
-     16 H5          2.4350   -1.3980   -3.3970 H         1 MOL         0.0404
-     17 H6         -0.2910    0.8150   -2.0930 H         1 MOL         0.0404
-     18 H7         -0.6690    0.5900   -3.8010 H         1 MOL         0.0404
-     19 H8         -1.5910   -0.2890   -2.5890 H         1 MOL         0.0404
-     20 H9         -0.2010    0.1750    0.3180 H         1 MOL         0.0427
-     21 H10         0.1010    0.0090    2.0610 H         1 MOL         0.0427
-     22 H11        -1.3350   -0.7180    1.3370 H         1 MOL         0.0427
-     23 H12        -1.5730   -1.7850   -1.0560 H         1 MOL         0.0477
-     24 H13        -1.3040   -3.4410   -1.5230 H         1 MOL         0.0477
-     25 H14         3.6200   -2.6220    0.4640 H         1 MOL         0.0297
-     26 H15         2.3340   -3.8300    0.6080 H         1 MOL         0.0297
-     27 H16        -1.0890   -3.1490    0.9200 H         1 MOL         0.0452
-     28 H17         0.3540   -3.8060    0.2140 H         1 MOL         0.0452
-     29 H18         3.8950   -4.0730    2.2040 H         1 MOL         0.4000
-@<TRIPOS>BOND
-     1    1    3 2
-     2    1    8 1
-     3    2    4 2
-     4    2    9 1
-     5    3    5 1
-     6    3    6 1
-     7    4    7 1
-     8    4   10 1
-     9    8   10 1
-    10    9   11 1
-    11    1   12 1
-    12    2   13 1
-    13    5   14 1
-    14    5   15 1
-    15    5   16 1
-    16    6   17 1
-    17    6   18 1
-    18    6   19 1
-    19    7   20 1
-    20    7   21 1
-    21    7   22 1
-    22    8   23 1
-    23    8   24 1
-    24    9   25 1
-    25    9   26 1
-    26   10   27 1
-    27   10   28 1
-    28   11   29 1
diff --git a/mol2files_sybyl/mobley_9913368.mol2 b/mol2files_sybyl/mobley_9913368.mol2
deleted file mode 100644
index 4d592318..00000000
--- a/mol2files_sybyl/mobley_9913368.mol2
+++ /dev/null
@@ -1,19 +0,0 @@
-@<TRIPOS>MOLECULE
-E_12_dichloroethene
-    6     5     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          2.0175   -0.6856   -0.1987 C.2       1 MOL        -0.0707
-      2 C2          0.7545   -0.5145   -0.5799 C.2       1 MOL        -0.0707
-      3 Cl1         2.6207   -0.0983    1.2927 Cl        1 MOL        -0.0946
-      4 Cl2         0.1506   -1.1006   -2.0716 Cl        1 MOL        -0.0946
-      5 H1          2.7721   -1.2008   -0.7782 H         1 MOL         0.1653
-      6 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.1653
-@<TRIPOS>BOND
-     1    1    2 2
-     2    1    3 1
-     3    2    4 1
-     4    1    5 1
-     5    2    6 1
diff --git a/mol2files_sybyl/mobley_9942801.mol2 b/mol2files_sybyl/mobley_9942801.mol2
deleted file mode 100644
index 5592c54d..00000000
--- a/mol2files_sybyl/mobley_9942801.mol2
+++ /dev/null
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-4_ethyltoluene
-   21    21     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          0.8178   -0.4385    0.5644 C.ar      1 MOL        -0.1288
-      2 C2          2.9371   -1.5972    0.6197 C.ar      1 MOL        -0.1288
-      3 C3          0.7994   -0.4058    1.9588 C.ar      1 MOL        -0.1243
-      4 C4          2.9185   -1.5646    2.0141 C.ar      1 MOL        -0.1243
-      5 C5          1.8867   -1.0341   -0.1051 C.ar      1 MOL        -0.0710
-      6 C6          1.8497   -0.9689    2.6836 C.ar      1 MOL        -0.0724
-      7 C7          1.9062   -1.0696   -1.5957 C.3       1 MOL        -0.0595
-      8 C8          2.4999    0.3184    4.7347 C.3       1 MOL        -0.0862
-      9 C9          1.8300   -0.9337    4.1742 C.3       1 MOL        -0.0449
-     10 H1         -0.0047    0.0028    0.0080 H         1 MOL         0.1298
-     11 H2          3.7741   -2.0633    0.1065 H         1 MOL         0.1298
-     12 H3         -0.0371    0.0613    2.4718 H         1 MOL         0.1300
-     13 H4          3.7414   -2.0053    2.5707 H         1 MOL         0.1300
-     14 H5          2.1012   -2.0889   -1.9512 H         1 MOL         0.0423
-     15 H6          0.9494   -0.7321   -2.0151 H         1 MOL         0.0423
-     16 H7          2.6817   -0.4060   -2.0001 H         1 MOL         0.0423
-     17 H8          3.5487    0.3751    4.4243 H         1 MOL         0.0348
-     18 H9          2.4697    0.3175    5.8287 H         1 MOL         0.0348
-     19 H10         1.9957    1.2246    4.3821 H         1 MOL         0.0348
-     20 H11         0.7940   -0.9844    4.5462 H         1 MOL         0.0446
-     21 H12         2.3309   -1.8247    4.5863 H         1 MOL         0.0446
-@<TRIPOS>BOND
-     1    1    3 ar
-     2    1    5 ar
-     3    2    4 ar
-     4    2    5 ar
-     5    3    6 ar
-     6    4    6 ar
-     7    5    7 1
-     8    6    9 1
-     9    8    9 1
-    10    1   10 1
-    11    2   11 1
-    12    3   12 1
-    13    4   13 1
-    14    7   14 1
-    15    7   15 1
-    16    7   16 1
-    17    8   17 1
-    18    8   18 1
-    19    8   19 1
-    20    9   20 1
-    21    9   21 1
diff --git a/mol2files_sybyl/mobley_9974966.mol2 b/mol2files_sybyl/mobley_9974966.mol2
deleted file mode 100644
index 1640a948..00000000
--- a/mol2files_sybyl/mobley_9974966.mol2
+++ /dev/null
@@ -1,49 +0,0 @@
-@<TRIPOS>MOLECULE
-di_isopropyl_sulfide
-   21    20     0     0     0
-SMALL
-USER_CHARGES
-
-@<TRIPOS>ATOM
-      1 C1          1.3019    0.5618    2.8861 C.3       1 MOL        -0.0842
-      2 C2          0.6189   -0.0244    0.5344 C.3       1 MOL        -0.0842
-      3 C3          2.9489    3.5545    1.8142 C.3       1 MOL        -0.0842
-      4 C4          0.9953    4.9991    2.4751 C.3       1 MOL        -0.0842
-      5 C5          1.2990    1.0057    1.4282 C.3       1 MOL         0.0204
-      6 C6          1.5251    3.5751    2.3572 C.3       1 MOL         0.0204
-      7 S1          0.4464    2.6115    1.2755 S.3       1 MOL        -0.3384
-      8 H1          1.8373   -0.3881    2.9936 H         1 MOL         0.0418
-      9 H2          1.8072    1.2947    3.5250 H         1 MOL         0.0418
-     10 H3          0.2863    0.4123    3.2701 H         1 MOL         0.0418
-     11 H4          1.1410   -0.9858    0.5960 H         1 MOL         0.0418
-     12 H5          0.6331    0.2874   -0.5158 H         1 MOL         0.0418
-     13 H6         -0.4229   -0.1964    0.8283 H         1 MOL         0.0418
-     14 H7          3.6179    4.1123    2.4789 H         1 MOL         0.0418
-     15 H8          3.3352    2.5313    1.7470 H         1 MOL         0.0418
-     16 H9          3.0144    4.0133    0.8210 H         1 MOL         0.0418
-     17 H10         1.6261    5.5851    3.1529 H         1 MOL         0.0418
-     18 H11        -0.0218    5.0138    2.8823 H         1 MOL         0.0418
-     19 H12         0.9860    5.5134    1.5073 H         1 MOL         0.0418
-     20 H13         2.3321    1.1465    1.0931 H         1 MOL         0.0665
-     21 H14         1.5101    3.1028    3.3452 H         1 MOL         0.0665
-@<TRIPOS>BOND
-     1    1    5 1
-     2    2    5 1
-     3    3    6 1
-     4    4    6 1
-     5    5    7 1
-     6    6    7 1
-     7    1    8 1
-     8    1    9 1
-     9    1   10 1
-    10    2   11 1
-    11    2   12 1
-    12    2   13 1
-    13    3   14 1
-    14    3   15 1
-    15    3   16 1
-    16    4   17 1
-    17    4   18 1
-    18    4   19 1
-    19    5   20 1
-    20    6   21 1
diff --git a/mol2files_sybyl/mobley_9979854.mol2 b/mol2files_sybyl/mobley_9979854.mol2
deleted file mode 100644
index f8b2e8de..00000000
--- a/mol2files_sybyl/mobley_9979854.mol2
+++ /dev/null
@@ -1,34 +0,0 @@
-@<TRIPOS>MOLECULE
-res
-   12    11     1     0     0
-SMALL
-No Charge or Current Charge
-
-
-@<TRIPOS>ATOM
-      1 H21        -1.0220   -0.3780    0.0150 H         1 MOL      0.067000
-      2 C2         -0.0170   -0.0010   -0.0000 C.3       1 MOL      0.127000
-      3 C1         -0.0170    1.5240   -0.0030 C.3       1 MOL      0.578500
-      4 F1          1.2530    2.0400    0.0110 F         1 MOL     -0.227600
-      5 F2         -0.6470    2.0200   -1.0950 F         1 MOL     -0.237900
-      6 F3         -0.6610    1.9860    1.1040 F         1 MOL     -0.248200
-      7 C3          0.7230   -0.5620   -1.2130 C.3       1 MOL     -0.101600
-      8 H31         0.2580   -0.2090   -2.1420 H         1 MOL      0.058500
-      9 H32         0.7380   -1.6380   -1.2020 H         1 MOL      0.066500
-     10 H33         1.7790   -0.2260   -1.2360 H         1 MOL      0.069700
-     11 O1          0.6450   -0.4970    1.1720 O.3       1 MOL     -0.570700
-     12 H11         0.1880   -0.1680    1.9520 H         1 MOL      0.418800
-@<TRIPOS>BOND
-     1    1    2 1   
-     2    2    3 1   
-     3    2    7 1   
-     4    2   11 1   
-     5    3    4 1   
-     6    3    5 1   
-     7    3    6 1   
-     8    7    8 1   
-     9    7    9 1   
-    10    7   10 1   
-    11   11   12 1   
-@<TRIPOS>SUBSTRUCTURE
-     1 res         1 TEMP              0 ****  ****    0 ROOT
diff --git a/mol2files_sybyl/mobley_1017962.mol2 b/tripos_mol2/mobley_1017962.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_1017962.mol2
rename to tripos_mol2/mobley_1017962.mol2
index bdfc2079..d3a7f314 100644
--- a/mol2files_sybyl/mobley_1017962.mol2
+++ b/tripos_mol2/mobley_1017962.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-methyl_hexanoate
+methyl hexanoate
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.5898    0.9607    6.3332 C.2       1 MOL         0.6283
-      2 C2          0.0860    1.1284    0.1342 C.3       1 MOL        -0.0905
-      3 C3          2.6053    0.7410    8.4590 C.3       1 MOL         0.1281
-      4 C4          1.7849    0.6046    4.8759 C.3       1 MOL        -0.1246
-      5 C5         -0.1408    1.4632    1.5999 C.3       1 MOL        -0.0768
-      6 C6          0.7154    1.2021    3.9617 C.3       1 MOL        -0.0756
-      7 C7          0.9236    0.8238    2.4919 C.3       1 MOL        -0.0785
-      8 O1          0.6594    1.6175    6.7799 O.2       1 MOL        -0.5385
-      9 O2          2.6334    0.4569    7.0565 O.3       1 MOL        -0.4436
-     10 H1          1.0606    1.4935   -0.2053 H         1 MOL         0.0331
-     11 H2          0.0470    0.0471   -0.0319 H         1 MOL         0.0331
-     12 H3         -0.6864    1.5950   -0.4849 H         1 MOL         0.0331
-     13 H4          3.2411    0.0274    8.9889 H         1 MOL         0.0494
-     14 H5          1.5779    0.6717    8.8252 H         1 MOL         0.0494
-     15 H6          2.9815    1.7533    8.6242 H         1 MOL         0.0494
-     16 H7          1.7927   -0.4862    4.7709 H         1 MOL         0.0767
-     17 H8          2.7670    0.9894    4.5782 H         1 MOL         0.0767
-     18 H9         -1.1358    1.1133    1.8985 H         1 MOL         0.0386
-     19 H10        -0.1279    2.5520    1.7261 H         1 MOL         0.0386
-     20 H11         0.7515    2.2945    4.0546 H         1 MOL         0.0542
-     21 H12        -0.2825    0.8871    4.2894 H         1 MOL         0.0542
-     22 H13         0.8892   -0.2654    2.3743 H         1 MOL         0.0426
-     23 H14         1.9187    1.1513    2.1669 H         1 MOL         0.0426
+      1 C1          1.5898    0.9607    6.3332 C.2       1 MOL         0.6311
+      2 C2          0.0860    1.1284    0.1342 C.3       1 MOL        -0.0925
+      3 C3          2.6053    0.7410    8.4590 C.3       1 MOL         0.1264
+      4 C4          1.7849    0.6046    4.8759 C.3       1 MOL        -0.1251
+      5 C5         -0.1408    1.4632    1.5999 C.3       1 MOL        -0.0795
+      6 C6          0.7154    1.2021    3.9617 C.3       1 MOL        -0.0766
+      7 C7          0.9236    0.8238    2.4919 C.3       1 MOL        -0.0790
+      8 O1          0.6594    1.6175    6.7799 O.2       1 MOL        -0.5370
+      9 O2          2.6334    0.4569    7.0565 O.3       1 MOL        -0.4454
+     10 H1          1.0736    1.4653   -0.1969 H         1 MOL         0.0340
+     11 H2          0.0154    0.0495   -0.0373 H         1 MOL         0.0340
+     12 H3         -0.6675    1.6211   -0.4880 H         1 MOL         0.0340
+     13 H4          3.4796    0.2950    8.9394 H         1 MOL         0.0496
+     14 H5          1.6895    0.3347    8.8957 H         1 MOL         0.0496
+     15 H6          2.6260    1.8238    8.6029 H         1 MOL         0.0496
+     16 H7          1.7927   -0.4862    4.7709 H         1 MOL         0.0765
+     17 H8          2.7670    0.9894    4.5782 H         1 MOL         0.0765
+     18 H9         -1.1358    1.1133    1.8985 H         1 MOL         0.0405
+     19 H10        -0.1279    2.5520    1.7261 H         1 MOL         0.0405
+     20 H11         0.7515    2.2945    4.0546 H         1 MOL         0.0547
+     21 H12        -0.2825    0.8871    4.2894 H         1 MOL         0.0547
+     22 H13         0.8892   -0.2654    2.3743 H         1 MOL         0.0417
+     23 H14         1.9187    1.1513    2.1669 H         1 MOL         0.0417
 @<TRIPOS>BOND
      1    1    4 1
      2    1    8 2
diff --git a/mol2files_sybyl/mobley_1019269.mol2 b/tripos_mol2/mobley_1019269.mol2
similarity index 69%
rename from mol2files_sybyl/mobley_1019269.mol2
rename to tripos_mol2/mobley_1019269.mol2
index 93286057..8b7ed044 100644
--- a/mol2files_sybyl/mobley_1019269.mol2
+++ b/tripos_mol2/mobley_1019269.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-butan_1_ol
+butan-1-ol
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.4039   -1.0521   -0.1122 C.3       1 MOL        -0.0924
-      2 C2         -0.5795   -2.0238    0.5201 C.3       1 MOL        -0.0763
-      3 C3         -1.9307   -1.9925   -0.1885 C.3       1 MOL        -0.1125
-      4 C4         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1307
-      5 O1         -4.1328   -2.9264   -0.2974 O.3       1 MOL        -0.6012
-      6 H1          0.5784   -1.2994   -1.1642 H         1 MOL         0.0341
-      7 H2          0.0299   -0.0247   -0.0580 H         1 MOL         0.0341
-      8 H3          1.3649   -1.0917    0.4100 H         1 MOL         0.0341
-      9 H4         -0.1611   -3.0362    0.4794 H         1 MOL         0.0397
-     10 H5         -0.7076   -1.7680    1.5784 H         1 MOL         0.0397
-     11 H6         -2.3650   -0.9865   -0.1342 H         1 MOL         0.0461
-     12 H7         -1.8040   -2.2065   -1.2572 H         1 MOL         0.0461
-     13 H8         -2.5139   -4.0145    0.3363 H         1 MOL         0.0402
-     14 H9         -3.0991   -2.7668    1.4668 H         1 MOL         0.0402
-     15 H10        -3.9106   -2.9404   -1.2425 H         1 MOL         0.3973
+      1 C1          0.4039   -1.0521   -0.1122 C.3       1 MOL        -0.0917
+      2 C2         -0.5795   -2.0238    0.5201 C.3       1 MOL        -0.0790
+      3 C3         -1.9307   -1.9925   -0.1885 C.3       1 MOL        -0.0854
+      4 C4         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1315
+      5 O1         -4.1328   -2.9264   -0.2974 O.3       1 MOL        -0.6018
+      6 H1          0.0153   -0.0289   -0.0876 H         1 MOL         0.0345
+      7 H2          1.3640   -1.0679    0.4135 H         1 MOL         0.0345
+      8 H3          0.5844   -1.3218   -1.1574 H         1 MOL         0.0345
+      9 H4         -0.1611   -3.0362    0.4794 H         1 MOL         0.0378
+     10 H5         -0.7076   -1.7680    1.5784 H         1 MOL         0.0378
+     11 H6         -2.3650   -0.9865   -0.1342 H         1 MOL         0.0548
+     12 H7         -1.8040   -2.2065   -1.2572 H         1 MOL         0.0548
+     13 H8         -2.5139   -4.0145    0.3363 H         1 MOL         0.0199
+     14 H9         -3.0991   -2.7668    1.4668 H         1 MOL         0.0199
+     15 H10        -4.7295   -3.5752    0.1099 H         1 MOL         0.3979
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_1034539.mol2 b/tripos_mol2/mobley_1034539.mol2
old mode 100755
new mode 100644
similarity index 82%
rename from mol2files_sybyl/mobley_1034539.mol2
rename to tripos_mol2/mobley_1034539.mol2
index 1acf263c..5fb3b096
--- a/mol2files_sybyl/mobley_1034539.mol2
+++ b/tripos_mol2/mobley_1034539.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0979
-      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1192
-      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0946
-      4 C4          5.1372   -1.4106   -0.3699 C.ar      1 MOL        -0.0984
-      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0462
-      6 C6          4.0396   -2.2249   -0.0913 C.ar      1 MOL        -0.0255
-      7 C7          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0247
-      8 C8          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0153
-      9 C9          6.2412   -1.9342   -1.0428 C.ar      1 MOL         0.0201
-     10 C10         4.0459   -3.5629   -0.4854 C.ar      1 MOL         0.0345
-     11 C11         6.2475   -3.2722   -1.4369 C.ar      1 MOL         0.0252
-     12 C12         5.1499   -4.0866   -1.1583 C.ar      1 MOL         0.0195
-     13 Cl1        -0.5975    0.2459    2.7310 Cl        1 MOL        -0.0627
-     14 Cl2         1.8049   -1.1324    4.4038 Cl        1 MOL        -0.0620
-     15 Cl3         7.5635   -0.8611   -1.3526 Cl        1 MOL        -0.0513
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0980
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1194
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0947
+      4 C4          5.1372   -1.4106   -0.3699 C.ar      1 MOL        -0.0983
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0463
+      6 C6          4.0396   -2.2249   -0.0913 C.ar      1 MOL        -0.0254
+      7 C7          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0252
+      8 C8          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0156
+      9 C9          6.2412   -1.9342   -1.0428 C.ar      1 MOL         0.0197
+     10 C10         4.0459   -3.5629   -0.4854 C.ar      1 MOL         0.0343
+     11 C11         6.2475   -3.2722   -1.4369 C.ar      1 MOL         0.0249
+     12 C12         5.1499   -4.0866   -1.1582 C.ar      1 MOL         0.0193
+     13 Cl1        -0.5975    0.2459    2.7310 Cl        1 MOL        -0.0628
+     14 Cl2         1.8049   -1.1324    4.4038 Cl        1 MOL        -0.0626
+     15 Cl3         7.5635   -0.8611   -1.3526 Cl        1 MOL        -0.0511
      16 Cl4         2.6649   -4.5620   -0.1262 Cl        1 MOL        -0.0423
-     17 Cl5         7.6317   -3.9110   -2.2776 Cl        1 MOL        -0.0351
-     18 Cl6         5.1563   -5.7586   -1.6489 Cl        1 MOL        -0.0350
-     19 H1          1.9031   -1.0140   -1.1996 H         1 MOL         0.1504
-     20 H2          0.0077   -0.0047   -0.0169 H         1 MOL         0.1549
+     17 Cl5         7.6317   -3.9110   -2.2775 Cl        1 MOL        -0.0343
+     18 Cl6         5.1563   -5.7586   -1.6489 Cl        1 MOL        -0.0348
+     19 H1          1.9031   -1.0140   -1.1996 H         1 MOL         0.1503
+     20 H2          0.0077   -0.0047   -0.0169 H         1 MOL         0.1550
      21 H3          3.6868   -2.1175    2.5628 H         1 MOL         0.1595
-     22 H4          5.1321   -0.3663   -0.0620 H         1 MOL         0.1662
+     22 H4          5.1321   -0.3663   -0.0620 H         1 MOL         0.1663
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    5 ar
diff --git a/tripos_mol2/mobley_1036761.mol2 b/tripos_mol2/mobley_1036761.mol2
new file mode 100644
index 00000000..a1ba3bee
--- /dev/null
+++ b/tripos_mol2/mobley_1036761.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+cyclohexanamine
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.5636    0.5439   -0.7663 C.3       1 MOL        -0.0777
+      2 C2          0.3506   -0.1159   -2.1257 C.3       1 MOL        -0.0760
+      3 C3          0.1339    2.0082   -0.7774 C.3       1 MOL        -0.0760
+      4 C4          1.0408    0.6628   -3.2444 C.3       1 MOL        -0.0756
+      5 C5          0.8244    2.7893   -1.8941 C.3       1 MOL        -0.0756
+      6 C6          0.5978    2.1300   -3.2590 C.3       1 MOL         0.1745
+      7 N1          1.3312    2.8600   -4.2912 N.3       1 MOL        -0.9192
+      8 H1         -0.0003   -0.0001   -0.0002 H         1 MOL         0.0401
+      9 H2          1.6233    0.4772   -0.4908 H         1 MOL         0.0401
+     10 H3          0.7339   -1.1423   -2.1012 H         1 MOL         0.0391
+     11 H4         -0.7241   -0.1812   -2.3359 H         1 MOL         0.0391
+     12 H5         -0.9536    2.0687   -0.9086 H         1 MOL         0.0391
+     13 H6          0.3651    2.4674    0.1903 H         1 MOL         0.0391
+     14 H7          2.1282    0.5956   -3.1068 H         1 MOL         0.0457
+     15 H8          0.8129    0.1888   -4.2071 H         1 MOL         0.0457
+     16 H9          0.4434    3.8179   -1.9023 H         1 MOL         0.0457
+     17 H10         1.8988    2.8502   -1.6757 H         1 MOL         0.0457
+     18 H11        -0.4669    2.1774   -3.5038 H         1 MOL         0.0067
+     19 H12         1.4024    3.8493   -4.2021 H         1 MOL         0.3499
+     20 H13         1.5516    2.3794   -5.1354 H         1 MOL         0.3499
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    6    7 1
+     8    1    8 1
+     9    1    9 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    3   13 1
+    14    4   14 1
+    15    4   15 1
+    16    5   16 1
+    17    5   17 1
+    18    6   18 1
+    19    7   19 1
+    20    7   20 1
diff --git a/tripos_mol2/mobley_1046331.mol2 b/tripos_mol2/mobley_1046331.mol2
new file mode 100644
index 00000000..b8effe93
--- /dev/null
+++ b/tripos_mol2/mobley_1046331.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+phenyl formate
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1294
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1180
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1180
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1355
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1355
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0734
+      7 C7          1.1239   -2.2259    4.5638 C.2       1 MOL         0.6261
+      8 O1          0.6262   -3.1500    3.9397 O.2       1 MOL        -0.4764
+      9 O2          1.7593   -1.0981    4.0359 O.3       1 MOL        -0.3553
+     10 H1          1.9184   -1.0206   -1.1979 H         1 MOL         0.1374
+     11 H2         -0.0001    0.0001    0.0001 H         1 MOL         0.1398
+     12 H3          3.7605   -2.0773    0.0830 H         1 MOL         0.1398
+     13 H4         -0.0785   -0.0345    2.4737 H         1 MOL         0.1504
+     14 H5          3.6889   -2.1149    2.5584 H         1 MOL         0.1504
+     15 H6          1.1385   -2.1582    5.6635 H         1 MOL         0.0510
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    9 1
+     8    7    8 2
+     9    7    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    7   15 1
diff --git a/mol2files_sybyl/mobley_1075836.mol2 b/tripos_mol2/mobley_1075836.mol2
similarity index 58%
rename from mol2files_sybyl/mobley_1075836.mol2
rename to tripos_mol2/mobley_1075836.mol2
index 2b51d69b..91f6337c 100644
--- a/mol2files_sybyl/mobley_1075836.mol2
+++ b/tripos_mol2/mobley_1075836.mol2
@@ -1,24 +1,24 @@
 @<TRIPOS>MOLECULE
-methyl_propanoate
+methyl propanoate
    14    13     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -2.0715    1.2977    2.4497 C.2       1 MOL         0.6268
-      2 C2         -0.8816    0.5302    0.3734 C.3       1 MOL        -0.0893
-      3 C3         -3.0831    1.9316    4.4926 C.3       1 MOL         0.1288
-      4 C4         -0.8823    0.5514    1.8920 C.3       1 MOL        -0.1242
-      5 O1         -2.9385    1.8436    1.7813 O.2       1 MOL        -0.5397
-      6 O2         -2.0159    1.2612    3.8143 O.3       1 MOL        -0.4423
-      7 H1         -0.8507    1.5461   -0.0343 H         1 MOL         0.0465
-      8 H2         -0.0095   -0.0152    0.0001 H         1 MOL         0.0465
-      9 H3         -1.7823    0.0419   -0.0133 H         1 MOL         0.0465
-     10 H4         -2.8527    1.9992    5.5586 H         1 MOL         0.0497
-     11 H5         -4.0143    1.3789    4.3445 H         1 MOL         0.0497
-     12 H6         -3.1896    2.9379    4.0806 H         1 MOL         0.0497
-     13 H7          0.0313    1.0393    2.2480 H         1 MOL         0.0757
-     14 H8         -0.9104   -0.4767    2.2684 H         1 MOL         0.0757
+      1 C1         -2.0715    1.2977    2.4497 C.2       1 MOL         0.6280
+      2 C2         -0.8816    0.5302    0.3734 C.3       1 MOL        -0.0927
+      3 C3         -3.0831    1.9316    4.4926 C.3       1 MOL         0.1265
+      4 C4         -0.8823    0.5514    1.8920 C.3       1 MOL        -0.1270
+      5 O1         -2.9385    1.8436    1.7813 O.2       1 MOL        -0.5370
+      6 O2         -2.0159    1.2612    3.8143 O.3       1 MOL        -0.4467
+      7 H1         -1.7850    0.0473   -0.0137 H         1 MOL         0.0479
+      8 H2         -0.8422    1.5497   -0.0221 H         1 MOL         0.0479
+      9 H3         -0.0168   -0.0202   -0.0117 H         1 MOL         0.0479
+     10 H4         -2.9426    1.8421    5.5726 H         1 MOL         0.0501
+     11 H5         -4.0378    1.4870    4.2005 H         1 MOL         0.0501
+     12 H6         -3.0744    2.9876    4.2126 H         1 MOL         0.0501
+     13 H7          0.0313    1.0393    2.2480 H         1 MOL         0.0773
+     14 H8         -0.9104   -0.4767    2.2684 H         1 MOL         0.0773
 @<TRIPOS>BOND
      1    1    4 1
      2    1    5 2
diff --git a/tripos_mol2/mobley_1079207.mol2 b/tripos_mol2/mobley_1079207.mol2
new file mode 100644
index 00000000..9bf509a5
--- /dev/null
+++ b/tripos_mol2/mobley_1079207.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,3-dichlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1129
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1251
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1251
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1208
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0244
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0244
+      7 Cl1        -0.5673    0.2229    2.7855 Cl        1 MOL        -0.0855
+      8 Cl2         4.1566   -2.3852    2.8910 Cl        1 MOL        -0.0855
+      9 H1          1.9188   -1.0200   -1.1978 H         1 MOL         0.1437
+     10 H2          0.0066   -0.0033   -0.0138 H         1 MOL         0.1502
+     11 H3          3.7550   -2.0736    0.0699 H         1 MOL         0.1502
+     12 H4          1.7670   -1.0947    3.7630 H         1 MOL         0.1618
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
diff --git a/mol2files_sybyl/mobley_1107178.mol2 b/tripos_mol2/mobley_1107178.mol2
similarity index 64%
rename from mol2files_sybyl/mobley_1107178.mol2
rename to tripos_mol2/mobley_1107178.mol2
index 69068066..4ca626ad 100644
--- a/mol2files_sybyl/mobley_1107178.mol2
+++ b/tripos_mol2/mobley_1107178.mol2
@@ -5,14 +5,14 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.1447   -0.6955    0.8338 C.3       1 MOL        -0.0891
-      2 C2          1.4101   -0.3747    1.6104 C.3       1 MOL         0.0724
-      3 I1          3.1275   -0.5146    0.3556 I         1 MOL        -0.2569
-      4 H1         -0.7286   -0.6194    1.4899 H         1 MOL         0.0448
-      5 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0448
-      6 H3          0.1715   -1.7122    0.4272 H         1 MOL         0.0448
-      7 H4          1.5088   -1.0687    2.4520 H         1 MOL         0.0696
-      8 H5          1.3374    0.6351    2.0281 H         1 MOL         0.0696
+      1 C1          0.1447   -0.6955    0.8338 C.3       1 MOL        -0.0915
+      2 C2          1.4101   -0.3747    1.6104 C.3       1 MOL         0.0693
+      3 I1          3.1275   -0.5146    0.3556 I         1 MOL        -0.2564
+      4 H1          0.0368   -0.0067   -0.0104 H         1 MOL         0.0458
+      5 H2          0.1682   -1.7152    0.4344 H         1 MOL         0.0458
+      6 H3         -0.7467   -0.5978    1.4629 H         1 MOL         0.0458
+      7 H4          1.5088   -1.0687    2.4520 H         1 MOL         0.0706
+      8 H5          1.3374    0.6351    2.0281 H         1 MOL         0.0706
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_1139153.mol2 b/tripos_mol2/mobley_1139153.mol2
new file mode 100644
index 00000000..8c499320
--- /dev/null
+++ b/tripos_mol2/mobley_1139153.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+2,2,4-trimethylpentane
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.1328    0.2376    1.9041 C.3       1 MOL        -0.0933
+      2 C2         -0.3983    2.1927    1.7105 C.3       1 MOL        -0.0933
+      3 C3         -1.1457   -2.1557   -0.7558 C.3       1 MOL        -0.0864
+      4 C4          0.1163   -0.4625   -2.0859 C.3       1 MOL        -0.0864
+      5 C5          1.1888   -1.5254   -0.0998 C.3       1 MOL        -0.0864
+      6 C6         -0.7192    0.1699    0.1915 C.3       1 MOL        -0.0636
+      7 C7          0.2970    1.0738    0.9283 C.3       1 MOL        -0.0610
+      8 C8         -0.1380   -0.9954   -0.6605 C.3       1 MOL        -0.0505
+      9 H1          0.4930   -0.2503    2.6472 H         1 MOL         0.0327
+     10 H2          1.6978   -0.5402    1.3791 H         1 MOL         0.0327
+     11 H3          1.8451    0.8699    2.4450 H         1 MOL         0.0327
+     12 H4         -1.1065    1.7856    2.4407 H         1 MOL         0.0327
+     13 H5          0.3362    2.7938    2.2576 H         1 MOL         0.0327
+     14 H6         -0.9481    2.8695    1.0526 H         1 MOL         0.0327
+     15 H7         -1.3728   -2.5833    0.2255 H         1 MOL         0.0335
+     16 H8         -0.7525   -2.9678   -1.3783 H         1 MOL         0.0335
+     17 H9         -2.0894   -1.8239   -1.2033 H         1 MOL         0.0335
+     18 H10         0.8302    0.3689   -2.0757 H         1 MOL         0.0335
+     19 H11        -0.8109   -0.1017   -2.5454 H         1 MOL         0.0335
+     20 H12         0.5264   -1.2437   -2.7361 H         1 MOL         0.0335
+     21 H13         1.9307   -0.7224   -0.0188 H         1 MOL         0.0335
+     22 H14         1.6220   -2.2960   -0.7456 H         1 MOL         0.0335
+     23 H15         1.0534   -1.9502    0.9008 H         1 MOL         0.0335
+     24 H16        -1.3995   -0.2775    0.9300 H         1 MOL         0.0377
+     25 H17        -1.3573    0.7976   -0.4456 H         1 MOL         0.0377
+     26 H18         0.9903    1.5322    0.2161 H         1 MOL         0.0485
+@<TRIPOS>BOND
+     1    1    7 1
+     2    2    7 1
+     3    3    8 1
+     4    4    8 1
+     5    5    8 1
+     6    6    7 1
+     7    6    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    3   17 1
+    17    4   18 1
+    18    4   19 1
+    19    4   20 1
+    20    5   21 1
+    21    5   22 1
+    22    5   23 1
+    23    6   24 1
+    24    6   25 1
+    25    7   26 1
diff --git a/mol2files_sybyl/mobley_1144156.mol2 b/tripos_mol2/mobley_1144156.mol2
similarity index 60%
rename from mol2files_sybyl/mobley_1144156.mol2
rename to tripos_mol2/mobley_1144156.mol2
index ca7c3a09..a659499d 100644
--- a/mol2files_sybyl/mobley_1144156.mol2
+++ b/tripos_mol2/mobley_1144156.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-diethyl_ether
+ethoxyethane
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.9167    1.4498    0.5861 C.3       1 MOL        -0.1109
-      2 C2          1.9430    1.3174   -4.0752 C.3       1 MOL        -0.1109
-      3 C3          1.9101    0.9126   -0.4220 C.3       1 MOL         0.1303
-      4 C4          2.4157    0.8471   -2.7161 C.3       1 MOL         0.1303
-      5 O1          1.5170    1.3236   -1.7228 O.3       1 MOL        -0.4258
-      6 H1          1.1904    1.1501    1.6015 H         1 MOL         0.0417
-      7 H2          0.8727    2.5429    0.5398 H         1 MOL         0.0417
-      8 H3         -0.0913    1.0813    0.3686 H         1 MOL         0.0417
-      9 H4          2.6144    0.9676   -4.8644 H         1 MOL         0.0417
-     10 H5          0.9328    0.9489   -4.2814 H         1 MOL         0.0417
-     11 H6          1.8962    2.4109   -4.1103 H         1 MOL         0.0417
-     12 H7          1.9355   -0.1807   -0.3905 H         1 MOL         0.0342
-     13 H8          2.9125    1.3005   -0.2176 H         1 MOL         0.0342
-     14 H9          3.4159    1.2356   -2.5021 H         1 MOL         0.0342
-     15 H10         2.4394   -0.2460   -2.6749 H         1 MOL         0.0342
+      1 C1          0.9167    1.4498    0.5861 C.3       1 MOL        -0.0970
+      2 C2          1.9430    1.3174   -4.0752 C.3       1 MOL        -0.0969
+      3 C3          1.9101    0.9126   -0.4220 C.3       1 MOL         0.1296
+      4 C4          2.4157    0.8471   -2.7161 C.3       1 MOL         0.1296
+      5 O1          1.5170    1.3236   -1.7228 O.3       1 MOL        -0.4243
+      6 H1          0.8863    2.5427    0.5597 H         1 MOL         0.0446
+      7 H2         -0.0873    1.0632    0.3824 H         1 MOL         0.0446
+      8 H3          1.1823    1.1282    1.5986 H         1 MOL         0.0446
+      9 H4          0.9435    0.9324   -4.2954 H         1 MOL         0.0446
+     10 H5          1.9180    2.4112   -4.1179 H         1 MOL         0.0446
+     11 H6          2.6307    0.9839   -4.8595 H         1 MOL         0.0446
+     12 H7          1.9355   -0.1807   -0.3905 H         1 MOL         0.0228
+     13 H8          2.9125    1.3005   -0.2176 H         1 MOL         0.0228
+     14 H9          3.4159    1.2356   -2.5021 H         1 MOL         0.0228
+     15 H10         2.4394   -0.2460   -2.6749 H         1 MOL         0.0228
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_1160109.mol2 b/tripos_mol2/mobley_1160109.mol2
new file mode 100644
index 00000000..9007e99c
--- /dev/null
+++ b/tripos_mol2/mobley_1160109.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+(2R,5R)-5-isopropenyl-2-methyl-cyclohexanone
+   27    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9081    0.7077   -0.0006 C.2       1 MOL         0.5703
+      2 C2         -0.8140   -2.2037    2.8843 C.2       1 MOL        -0.2276
+      3 C3         -1.3904   -1.0547    2.5015 C.2       1 MOL        -0.1073
+      4 C4          0.4851    0.0696    1.3061 C.3       1 MOL        -0.1792
+      5 C5         -0.8623   -0.5069   -1.2705 C.3       1 MOL        -0.0722
+      6 C6         -1.2616   -1.2247    0.0196 C.3       1 MOL        -0.0810
+      7 C7          0.6128   -0.0968   -1.2618 C.3       1 MOL        -0.1637
+      8 C8         -0.9858   -0.3457    1.2464 C.3       1 MOL        -0.0187
+      9 C9         -2.4769   -0.4059    3.3068 C.3       1 MOL        -0.0658
+     10 C10         0.9642    0.6826   -2.5250 C.3       1 MOL        -0.0856
+     11 O1          1.5300    1.7689   -0.0156 O.2       1 MOL        -0.5294
+     12 H1         -1.1144   -2.7098    3.7956 H         1 MOL         0.1138
+     13 H2         -0.0285   -2.6651    2.2950 H         1 MOL         0.1138
+     14 H3          1.1423   -0.7888    1.4894 H         1 MOL         0.0714
+     15 H4          0.6454    0.7918    2.1154 H         1 MOL         0.0714
+     16 H5         -1.0606   -1.1654   -2.1246 H         1 MOL         0.0494
+     17 H6         -1.4980    0.3794   -1.3956 H         1 MOL         0.0494
+     18 H7         -2.3274   -1.4809   -0.0308 H         1 MOL         0.0483
+     19 H8         -0.7113   -2.1717    0.0962 H         1 MOL         0.0483
+     20 H9          1.2436   -0.9937   -1.2210 H         1 MOL         0.0694
+     21 H10        -1.6024    0.5588    1.1634 H         1 MOL         0.0639
+     22 H11        -2.0464    0.2875    4.0366 H         1 MOL         0.0437
+     23 H12        -3.1523    0.1538    2.6516 H         1 MOL         0.0437
+     24 H13        -3.0770   -1.1388    3.8566 H         1 MOL         0.0437
+     25 H14         0.3504    1.5804   -2.5900 H         1 MOL         0.0434
+     26 H15         0.7840    0.0650   -3.4043 H         1 MOL         0.0434
+     27 H16         2.0145    0.9713   -2.5029 H         1 MOL         0.0434
+@<TRIPOS>BOND
+     1    1    4 1
+     2    1    7 1
+     3    1   11 2
+     4    2    3 2
+     5    3    8 1
+     6    3    9 1
+     7    4    8 1
+     8    5    6 1
+     9    5    7 1
+    10    6    8 1
+    11    7   10 1
+    12    2   12 1
+    13    2   13 1
+    14    4   14 1
+    15    4   15 1
+    16    5   16 1
+    17    5   17 1
+    18    6   18 1
+    19    6   19 1
+    20    7   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24    9   24 1
+    25   10   25 1
+    26   10   26 1
+    27   10   27 1
diff --git a/tripos_mol2/mobley_1178614.mol2 b/tripos_mol2/mobley_1178614.mol2
new file mode 100644
index 00000000..9e1be5b6
--- /dev/null
+++ b/tripos_mol2/mobley_1178614.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+2-chlorophenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0905
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1578
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2082
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0930
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1323
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0136
+      7 O1          3.9043   -2.2397    2.6805 O.3       1 MOL        -0.4820
+      8 Cl1         1.7208   -1.0904    4.3989 Cl        1 MOL        -0.0714
+      9 H1          1.9184   -1.0198   -1.1979 H         1 MOL         0.1359
+     10 H2          0.0001   -0.0002   -0.0002 H         1 MOL         0.1401
+     11 H3          3.7581   -2.0756    0.0768 H         1 MOL         0.1380
+     12 H4         -0.0836   -0.0331    2.4651 H         1 MOL         0.1483
+     13 H5          4.5634   -2.5833    2.0576 H         1 MOL         0.4220
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
diff --git a/tripos_mol2/mobley_1189457.mol2 b/tripos_mol2/mobley_1189457.mol2
new file mode 100644
index 00000000..33eb9fbd
--- /dev/null
+++ b/tripos_mol2/mobley_1189457.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+methylsulfanylbenzene
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1133
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1369
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1369
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0948
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0948
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0253
+      7 C7          1.7018    0.6709    4.7834 C.3       1 MOL        -0.0518
+      8 S1          1.7452   -1.1049    4.4568 S.3       1 MOL        -0.2226
+      9 H1          1.9179   -1.0195   -1.1979 H         1 MOL         0.1328
+     10 H2          0.0000    0.0003    0.0002 H         1 MOL         0.1338
+     11 H3          3.7604   -2.0771    0.0830 H         1 MOL         0.1338
+     12 H4         -0.0850   -0.0319    2.4622 H         1 MOL         0.1414
+     13 H5          3.6951   -2.1197    2.5465 H         1 MOL         0.1414
+     14 H6          1.6652    0.8500    5.8608 H         1 MOL         0.0645
+     15 H7          0.8166    1.1122    4.3185 H         1 MOL         0.0645
+     16 H8          2.5958    1.1459    4.3723 H         1 MOL         0.0645
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
diff --git a/mol2files_sybyl/mobley_1199854.mol2 b/tripos_mol2/mobley_1199854.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_1199854.mol2
rename to tripos_mol2/mobley_1199854.mol2
index 549561a7..52674704 100644
--- a/mol2files_sybyl/mobley_1199854.mol2
+++ b/tripos_mol2/mobley_1199854.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-1_iodopropane
+1-iodopropane
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.5092   -0.5493    0.7984 C.3       1 MOL        -0.0950
-      2 C2          0.3041   -0.5215    2.0835 C.3       1 MOL        -0.0735
-      3 C3          1.6753   -1.1640    1.8863 C.3       1 MOL         0.0725
-      4 I1          2.7878   -1.1442    3.7119 I         1 MOL        -0.2574
-      5 H1         -1.4876   -0.0855    0.9590 H         1 MOL         0.0379
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0379
-      7 H3         -0.6721   -1.5772    0.4593 H         1 MOL         0.0379
-      8 H4         -0.2530   -1.0471    2.8685 H         1 MOL         0.0500
-      9 H5          0.4154    0.5191    2.4115 H         1 MOL         0.0500
-     10 H6          2.2354   -0.6248    1.1142 H         1 MOL         0.0699
-     11 H7          1.5599   -2.1982    1.5429 H         1 MOL         0.0699
+      1 C1         -0.5092   -0.5493    0.7984 C.3       1 MOL        -0.0951
+      2 C2          0.3041   -0.5215    2.0835 C.3       1 MOL        -0.0772
+      3 C3          1.6753   -1.1640    1.8863 C.3       1 MOL         0.0696
+      4 I1          2.7878   -1.1442    3.7119 I         1 MOL        -0.2547
+      5 H1          0.0278   -0.0296   -0.0013 H         1 MOL         0.0369
+      6 H2         -0.6918   -1.5781    0.4720 H         1 MOL         0.0369
+      7 H3         -1.4762   -0.0549    0.9352 H         1 MOL         0.0369
+      8 H4         -0.2530   -1.0471    2.8685 H         1 MOL         0.0520
+      9 H5          0.4154    0.5191    2.4115 H         1 MOL         0.0520
+     10 H6          2.2354   -0.6248    1.1142 H         1 MOL         0.0713
+     11 H7          1.5599   -2.1982    1.5429 H         1 MOL         0.0713
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_1231151.mol2 b/tripos_mol2/mobley_1231151.mol2
similarity index 52%
rename from mol2files_sybyl/mobley_1231151.mol2
rename to tripos_mol2/mobley_1231151.mol2
index 1e6f5b5b..265c91a0 100644
--- a/mol2files_sybyl/mobley_1231151.mol2
+++ b/tripos_mol2/mobley_1231151.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-2_chloropropane
+2-chloropropane
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.8645   -0.5428    0.3972 C.3       1 MOL        -0.1014
-      2 C2          1.1975    1.1739    2.2084 C.3       1 MOL        -0.1014
-      3 C3          1.0062   -0.3025    1.8932 C.3       1 MOL         0.0632
-      4 Cl1         2.3974   -1.2326    2.5189 Cl        1 MOL        -0.2133
-      5 H1          0.7152   -1.6065    0.1825 H         1 MOL         0.0474
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0474
-      7 H3          1.7517   -0.2069   -0.1509 H         1 MOL         0.0474
-      8 H4          1.2870    1.3367    3.2880 H         1 MOL         0.0474
-      9 H5          0.3407    1.7574    1.8550 H         1 MOL         0.0474
-     10 H6          2.0972    1.5751    1.7289 H         1 MOL         0.0474
-     11 H7          0.1164   -0.6755    2.4103 H         1 MOL         0.0686
+      1 C1          0.8645   -0.5428    0.3972 C.3       1 MOL        -0.1039
+      2 C2          1.1975    1.1739    2.2084 C.3       1 MOL        -0.1039
+      3 C3          1.0062   -0.3025    1.8932 C.3       1 MOL         0.0615
+      4 Cl1         2.3974   -1.2326    2.5189 Cl        1 MOL        -0.2115
+      5 H1          1.7438   -0.1776   -0.1445 H         1 MOL         0.0483
+      6 H2          0.7663   -1.6131    0.1865 H         1 MOL         0.0483
+      7 H3         -0.0188   -0.0387   -0.0102 H         1 MOL         0.0483
+      8 H4          2.0833    1.5722    1.7019 H         1 MOL         0.0483
+      9 H5          1.3356    1.3232    3.2845 H         1 MOL         0.0483
+     10 H6          0.3318    1.7681    1.8958 H         1 MOL         0.0483
+     11 H7          0.1164   -0.6755    2.4103 H         1 MOL         0.0680
 @<TRIPOS>BOND
      1    1    3 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_1235151.mol2 b/tripos_mol2/mobley_1235151.mol2
new file mode 100644
index 00000000..25a5dce9
--- /dev/null
+++ b/tripos_mol2/mobley_1235151.mol2
@@ -0,0 +1,45 @@
+@<TRIPOS>MOLECULE
+1-nitropentane
+   19    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0754   -0.7107    0.8665 C.3       1 MOL        -0.0943
+      2 C2          1.3441   -0.4153    1.6505 C.3       1 MOL        -0.0798
+      3 C3          2.5932   -0.6236    0.7946 C.3       1 MOL        -0.0780
+      4 C4          3.8685   -0.3582    1.5969 C.3       1 MOL        -0.0939
+      5 C5          5.1063   -0.5265    0.7269 C.3       1 MOL        -0.0769
+      6 N1          6.2986   -0.2286    1.5243 N.pl3     1 MOL         0.2288
+      7 O1          6.7262    0.9429    1.5247 O.3       1 MOL        -0.2102
+      8 O2          6.8117   -1.1605    2.1750 O.2       1 MOL        -0.2102
+      9 H1          0.0180   -0.0681   -0.0175 H         1 MOL         0.0365
+     10 H2          0.0547   -1.7525    0.5313 H         1 MOL         0.0365
+     11 H3         -0.8145   -0.5282    1.4773 H         1 MOL         0.0365
+     12 H4          1.3826   -1.0681    2.5304 H         1 MOL         0.0444
+     13 H5          1.3097    0.6183    2.0142 H         1 MOL         0.0444
+     14 H6          2.5596    0.0455   -0.0739 H         1 MOL         0.0462
+     15 H7          2.6081   -1.6512    0.4108 H         1 MOL         0.0462
+     16 H8          3.9132   -1.0454    2.4521 H         1 MOL         0.0675
+     17 H9          3.8352    0.6578    2.0119 H         1 MOL         0.0675
+     18 H10         5.1049    0.1624   -0.1225 H         1 MOL         0.0944
+     19 H11         5.2083   -1.5529    0.3627 H         1 MOL         0.0944
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    6    8 2
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
diff --git a/tripos_mol2/mobley_1244778.mol2 b/tripos_mol2/mobley_1244778.mol2
new file mode 100644
index 00000000..6616f98a
--- /dev/null
+++ b/tripos_mol2/mobley_1244778.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+cycloheptanol
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7738   -1.7245    0.9847 C.3       1 MOL        -0.0750
+      2 C2          0.8256   -0.2293    0.6859 C.3       1 MOL        -0.0750
+      3 C3          1.4773   -2.2078    2.2490 C.3       1 MOL        -0.0700
+      4 C4          0.7164    0.6798    1.9056 C.3       1 MOL        -0.0700
+      5 C5          2.8095   -1.5314    2.5507 C.3       1 MOL        -0.1077
+      6 C6          2.0672    0.9397    2.5671 C.3       1 MOL        -0.1077
+      7 C7          2.6557   -0.2347    3.3469 C.3       1 MOL         0.1385
+      8 O1          3.9582    0.1437    3.8016 O.3       1 MOL        -0.5998
+      9 H1         -0.2764   -2.0389    1.0442 H         1 MOL         0.0372
+     10 H2          1.1910   -2.2559    0.1198 H         1 MOL         0.0372
+     11 H3          1.7431    0.0010    0.1301 H         1 MOL         0.0372
+     12 H4         -0.0004    0.0001    0.0002 H         1 MOL         0.0372
+     13 H5          0.8028   -2.1020    3.1077 H         1 MOL         0.0409
+     14 H6          1.6477   -3.2866    2.1399 H         1 MOL         0.0409
+     15 H7          0.3290    1.6485    1.5655 H         1 MOL         0.0409
+     16 H8         -0.0095    0.2918    2.6291 H         1 MOL         0.0409
+     17 H9          3.4153   -2.2230    3.1518 H         1 MOL         0.0464
+     18 H10         3.3899   -1.3633    1.6352 H         1 MOL         0.0464
+     19 H11         2.7917    1.2841    1.8170 H         1 MOL         0.0464
+     20 H12         1.9586    1.7862    3.2587 H         1 MOL         0.0464
+     21 H13         2.0494   -0.4254    4.2403 H         1 MOL         0.0742
+     22 H14         4.4971    0.2676    3.0068 H         1 MOL         0.3948
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    7 1
+     7    6    7 1
+     8    7    8 1
+     9    1    9 1
+    10    1   10 1
+    11    2   11 1
+    12    2   12 1
+    13    3   13 1
+    14    3   14 1
+    15    4   15 1
+    16    4   16 1
+    17    5   17 1
+    18    5   18 1
+    19    6   19 1
+    20    6   20 1
+    21    7   21 1
+    22    8   22 1
diff --git a/tripos_mol2/mobley_1261349.mol2 b/tripos_mol2/mobley_1261349.mol2
new file mode 100644
index 00000000..0ccb872a
--- /dev/null
+++ b/tripos_mol2/mobley_1261349.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+neopentane
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6138   -0.1246    0.8990 C.3       1 MOL        -0.0849
+      2 C2          1.1851    0.8592    2.3421 C.3       1 MOL        -0.0849
+      3 C3          1.1078   -1.6156    1.9474 C.3       1 MOL        -0.0849
+      4 C4         -0.6372   -0.5188    3.3750 C.3       1 MOL        -0.0849
+      5 C5          0.2605   -0.3499    2.1409 C.3       1 MOL        -0.0601
+      6 H1         -1.2862   -0.9729    0.7289 H         1 MOL         0.0333
+      7 H2         -1.2316    0.7738    1.0075 H         1 MOL         0.0333
+      8 H3          0.0000   -0.0004   -0.0001 H         1 MOL         0.0333
+      9 H4          1.8231    0.7275    3.2232 H         1 MOL         0.0333
+     10 H5          0.6080    1.7800    2.4832 H         1 MOL         0.0333
+     11 H6          1.8396    1.0056    1.4756 H         1 MOL         0.0333
+     12 H7          1.7442   -1.8033    2.8195 H         1 MOL         0.0333
+     13 H8          0.4743   -2.4976    1.8010 H         1 MOL         0.0333
+     14 H9          1.7605   -1.5250    1.0719 H         1 MOL         0.0333
+     15 H10        -0.0405   -0.6817    4.2795 H         1 MOL         0.0333
+     16 H11        -1.3101   -1.3760    3.2607 H         1 MOL         0.0333
+     17 H12        -1.2556    0.3709    3.5395 H         1 MOL         0.0333
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    5 1
+     3    3    5 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    4   17 1
diff --git a/tripos_mol2/mobley_1278715.mol2 b/tripos_mol2/mobley_1278715.mol2
new file mode 100644
index 00000000..610b091a
--- /dev/null
+++ b/tripos_mol2/mobley_1278715.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+1,1,1,2,2,2-hexachloroethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2055    0.3634    0.6554 C.3       1 MOL         0.2217
+      2 C2          0.2057   -0.3634   -0.6555 C.3       1 MOL         0.2218
+      3 Cl1        -1.1667   -0.7092    1.7440 Cl        1 MOL        -0.0739
+      4 Cl2         1.2328    0.9179    1.5951 Cl        1 MOL        -0.0739
+      5 Cl3        -1.2156    1.8229    0.3250 Cl        1 MOL        -0.0739
+      6 Cl4        -1.2328   -0.9176   -1.5950 Cl        1 MOL        -0.0739
+      7 Cl5         1.2157   -1.8227   -0.3249 Cl        1 MOL        -0.0739
+      8 Cl6         1.1669    0.7092   -1.7441 Cl        1 MOL        -0.0739
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
+     5    2    6 1
+     6    2    7 1
+     7    2    8 1
diff --git a/mol2files_sybyl/mobley_129464.mol2 b/tripos_mol2/mobley_129464.mol2
similarity index 71%
rename from mol2files_sybyl/mobley_129464.mol2
rename to tripos_mol2/mobley_129464.mol2
index 131011fa..43c85e33 100644
--- a/mol2files_sybyl/mobley_129464.mol2
+++ b/tripos_mol2/mobley_129464.mol2
@@ -1,37 +1,37 @@
 @<TRIPOS>MOLECULE
-di_n_butyl_ether
+1-butoxybutane
    27    26     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.7086   -2.2896   -0.7882 C.3       1 MOL        -0.0895
-      2 C2         -9.0252   -3.4077   -0.2397 C.3       1 MOL        -0.0895
-      3 C3         -0.4175   -2.6603    0.1635 C.3       1 MOL        -0.0770
-      4 C4         -7.7408   -3.5570    0.5598 C.3       1 MOL        -0.0770
-      5 C5         -1.7782   -2.5830   -0.5230 C.3       1 MOL        -0.0790
-      6 C6         -6.5174   -3.1834   -0.2724 C.3       1 MOL        -0.0790
-      7 C7         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1335
-      8 C8         -5.2329   -3.2900    0.5372 C.3       1 MOL         0.1335
-      9 O1         -4.1377   -2.9159   -0.2877 O.3       1 MOL        -0.4261
-     10 H1          0.7349   -2.9671   -1.6478 H         1 MOL         0.0320
-     11 H2          0.5874   -1.2672   -1.1600 H         1 MOL         0.0320
-     12 H3          1.6738   -2.3528   -0.2763 H         1 MOL         0.0320
-     13 H4         -9.1597   -2.3750   -0.5770 H         1 MOL         0.0320
-     14 H5         -9.0172   -4.0585   -1.1199 H         1 MOL         0.0320
-     15 H6         -9.8885   -3.6793    0.3757 H         1 MOL         0.0320
-     16 H7         -0.2487   -3.6751    0.5423 H         1 MOL         0.0412
-     17 H8         -0.3963   -1.9842    1.0261 H         1 MOL         0.0412
-     18 H9         -7.7948   -2.9189    1.4495 H         1 MOL         0.0412
-     19 H10        -7.6525   -4.5926    0.9081 H         1 MOL         0.0412
-     20 H11        -1.9628   -1.5647   -0.8872 H         1 MOL         0.0503
-     21 H12        -1.7920   -3.2259   -1.4121 H         1 MOL         0.0503
-     22 H13        -6.4455   -3.8317   -1.1546 H         1 MOL         0.0503
-     23 H14        -6.6190   -2.1617   -0.6594 H         1 MOL         0.0503
-     24 H15        -2.7673   -4.0239    0.7614 H         1 MOL         0.0231
-     25 H16        -2.9546   -2.3293    1.2816 H         1 MOL         0.0231
-     26 H17        -5.2606   -2.6214    1.4035 H         1 MOL         0.0231
-     27 H18        -5.0732   -4.3161    0.8835 H         1 MOL         0.0231
+      1 C1          0.7086   -2.2896   -0.7882 C.3       1 MOL        -0.0914
+      2 C2         -9.0252   -3.4077   -0.2397 C.3       1 MOL        -0.0913
+      3 C3         -0.4175   -2.6603    0.1635 C.3       1 MOL        -0.0785
+      4 C4         -7.7408   -3.5570    0.5598 C.3       1 MOL        -0.0785
+      5 C5         -1.7782   -2.5830   -0.5230 C.3       1 MOL        -0.0841
+      6 C6         -6.5174   -3.1834   -0.2724 C.3       1 MOL        -0.0841
+      7 C7         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1327
+      8 C8         -5.2329   -3.2900    0.5372 C.3       1 MOL         0.1327
+      9 O1         -4.1377   -2.9159   -0.2877 O.3       1 MOL        -0.4250
+     10 H1          0.5698   -1.2791   -1.1856 H         1 MOL         0.0345
+     11 H2          1.6787   -2.3301   -0.2827 H         1 MOL         0.0345
+     12 H3          0.7361   -2.9858   -1.6323 H         1 MOL         0.0345
+     13 H4         -9.0036   -4.0338   -1.1375 H         1 MOL         0.0345
+     14 H5         -9.8955   -3.6951    0.3589 H         1 MOL         0.0345
+     15 H6         -9.1574   -2.3678   -0.5539 H         1 MOL         0.0345
+     16 H7         -0.2487   -3.6751    0.5423 H         1 MOL         0.0377
+     17 H8         -0.3963   -1.9842    1.0261 H         1 MOL         0.0377
+     18 H9         -7.7948   -2.9189    1.4495 H         1 MOL         0.0377
+     19 H10        -7.6525   -4.5926    0.9081 H         1 MOL         0.0377
+     20 H11        -1.9628   -1.5647   -0.8872 H         1 MOL         0.0537
+     21 H12        -1.7920   -3.2259   -1.4121 H         1 MOL         0.0537
+     22 H13        -6.4455   -3.8317   -1.1546 H         1 MOL         0.0537
+     23 H14        -6.6190   -2.1617   -0.6594 H         1 MOL         0.0537
+     24 H15        -2.7673   -4.0239    0.7614 H         1 MOL         0.0236
+     25 H16        -2.9546   -2.3293    1.2816 H         1 MOL         0.0236
+     26 H17        -5.2606   -2.6214    1.4035 H         1 MOL         0.0236
+     27 H18        -5.0732   -4.3161    0.8835 H         1 MOL         0.0236
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_1323538.mol2 b/tripos_mol2/mobley_1323538.mol2
new file mode 100644
index 00000000..0ccc7617
--- /dev/null
+++ b/tripos_mol2/mobley_1323538.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+triethyl phosphate
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.2608   -0.2102   -1.2750 C.3       1 MOL        -0.1347
+      2 C2          2.7680    0.2049   -6.3073 C.3       1 MOL        -0.1347
+      3 C3          4.5322    2.5901   -1.4663 C.3       1 MOL        -0.1347
+      4 C4         -0.1277   -0.7853   -2.0978 C.3       1 MOL         0.1626
+      5 C5          3.2416   -0.2747   -4.9518 C.3       1 MOL         0.1626
+      6 C6          3.3408    1.8571   -2.0448 C.3       1 MOL         0.1626
+      7 O1          2.8147   -2.0294   -2.3083 O.2       1 MOL        -0.8285
+      8 O2          1.0804   -0.1386   -1.7355 O.3       1 MOL        -0.5549
+      9 O3          2.1854   -0.1335   -4.0172 O.3       1 MOL        -0.5549
+     10 O4          3.5625    0.4610   -1.9406 O.3       1 MOL        -0.5549
+     11 P1          2.4477   -0.5829   -2.4828 P.3       1 MOL         1.5936
+     12 H1         -1.0869   -0.3686   -0.2070 H         1 MOL         0.0498
+     13 H2         -1.3662    0.8637   -1.4606 H         1 MOL         0.0498
+     14 H3         -2.2128   -0.6758   -1.5508 H         1 MOL         0.0498
+     15 H4          1.9146   -0.3848   -6.6535 H         1 MOL         0.0498
+     16 H5          2.4748    1.2589   -6.2631 H         1 MOL         0.0498
+     17 H6          3.5728    0.1291   -7.0461 H         1 MOL         0.0498
+     18 H7          4.6718    2.3368   -0.4116 H         1 MOL         0.0498
+     19 H8          5.4453    2.3362   -2.0147 H         1 MOL         0.0498
+     20 H9          4.3988    3.6735   -1.5546 H         1 MOL         0.0498
+     21 H10        -0.3077   -0.6235   -3.1648 H         1 MOL         0.0612
+     22 H11        -0.0231   -1.8581   -1.9106 H         1 MOL         0.0612
+     23 H12         4.0952    0.3191   -4.6113 H         1 MOL         0.0612
+     24 H13         3.5334   -1.3281   -4.9975 H         1 MOL         0.0612
+     25 H14         3.2068    2.1148   -3.0997 H         1 MOL         0.0612
+     26 H15         2.4296    2.1113   -1.4952 H         1 MOL         0.0612
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    5 1
+     3    3    6 1
+     4    4    8 1
+     5    5    9 1
+     6    6   10 1
+     7    7   11 2
+     8    8   11 1
+     9    9   11 1
+    10   10   11 1
+    11    1   12 1
+    12    1   13 1
+    13    1   14 1
+    14    2   15 1
+    15    2   16 1
+    16    2   17 1
+    17    3   18 1
+    18    3   19 1
+    19    3   20 1
+    20    4   21 1
+    21    4   22 1
+    22    5   23 1
+    23    5   24 1
+    24    6   25 1
+    25    6   26 1
diff --git a/tripos_mol2/mobley_1328465.mol2 b/tripos_mol2/mobley_1328465.mol2
new file mode 100644
index 00000000..7cce6525
--- /dev/null
+++ b/tripos_mol2/mobley_1328465.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+1,1,2-trichloroethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.1944    0.6220    0.4658 C.3       1 MOL         0.0112
+      2 C2          0.4262   -0.4924   -0.3724 C.3       1 MOL         0.1343
+      3 Cl1        -1.9773    0.6014    0.4732 Cl        1 MOL        -0.1560
+      4 Cl2        -0.0250   -0.3618   -2.0906 Cl        1 MOL        -0.1388
+      5 Cl3         0.0054   -2.1067    0.2521 Cl        1 MOL        -0.1388
+      6 H1          0.1335    0.5476    1.5078 H         1 MOL         0.0904
+      7 H2          0.1153    1.6033    0.0916 H         1 MOL         0.0904
+      8 H3          1.5163   -0.4134   -0.3274 H         1 MOL         0.1073
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    2    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
diff --git a/tripos_mol2/mobley_1328936.mol2 b/tripos_mol2/mobley_1328936.mol2
new file mode 100644
index 00000000..fe7c4993
--- /dev/null
+++ b/tripos_mol2/mobley_1328936.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+methyl 4-nitrobenzoate
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0998
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0998
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0711
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0711
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0679
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1597
+      7 C7          4.0457   -2.2282   -0.0940 C.2       1 MOL         0.6359
+      8 C8          6.1159   -3.3763    0.2039 C.3       1 MOL         0.1229
+      9 N1         -0.3343    0.0990    2.6405 N.pl3     1 MOL         0.3113
+     10 O1         -1.2560    0.6282    1.9733 O.3       1 MOL        -0.2015
+     11 O2          4.1676   -2.2555   -1.3259 O.2       1 MOL        -0.5111
+     12 O3         -0.3536    0.0692    3.8948 O.2       1 MOL        -0.2015
+     13 O4          4.9584   -2.7583    0.7766 O.3       1 MOL        -0.4277
+     14 H1          1.9084   -1.0141   -1.1990 H         1 MOL         0.1601
+     15 H2          3.6804   -2.1122    2.5736 H         1 MOL         0.1601
+     16 H3          0.0055   -0.0033   -0.0127 H         1 MOL         0.1775
+     17 H4          1.7791   -1.1016    3.7625 H         1 MOL         0.1775
+     18 H5          6.7594   -3.7559    1.0013 H         1 MOL         0.0554
+     19 H6          6.6590   -2.6452   -0.4003 H         1 MOL         0.0554
+     20 H7          5.7980   -4.2066   -0.4311 H         1 MOL         0.0554
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    9 1
+     9    7   11 2
+    10    7   13 1
+    11    8   13 1
+    12    9   10 1
+    13    9   12 2
+    14    1   14 1
+    15    2   15 1
+    16    3   16 1
+    17    4   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
diff --git a/tripos_mol2/mobley_1352110.mol2 b/tripos_mol2/mobley_1352110.mol2
new file mode 100644
index 00000000..944dcfee
--- /dev/null
+++ b/tripos_mol2/mobley_1352110.mol2
@@ -0,0 +1,75 @@
+@<TRIPOS>MOLECULE
+S-propyl N-butyl-N-ethyl-carbamothioate
+   34    33     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.8334   -1.5092    2.5449 C.2       1 MOL         0.6908
+      2 C2         -5.2388    2.2258    2.7273 C.3       1 MOL        -0.0932
+      3 C3         -0.4315   -4.2294    7.0389 C.3       1 MOL        -0.0933
+      4 C4          0.4242   -0.0469   -0.1406 C.3       1 MOL        -0.1145
+      5 C5         -3.7183    2.2066    2.7440 C.3       1 MOL        -0.0777
+      6 C6         -0.8554   -2.8894    6.4555 C.3       1 MOL        -0.0795
+      7 C7         -3.1710    0.8666    2.2470 C.3       1 MOL        -0.1035
+      8 C8         -0.9439   -0.4951    0.2466 C.3       1 MOL         0.0918
+      9 C9         -1.6470    0.8388    2.1958 C.3       1 MOL         0.0862
+     10 C10        -0.6360   -2.8535    4.9472 C.3       1 MOL        -0.0066
+     11 N1         -1.1302   -0.4301    1.6971 N.am      1 MOL        -0.4609
+     12 O1         -0.3971   -2.5896    2.1536 O.2       1 MOL        -0.5984
+     13 S1         -1.1484   -1.2590    4.2710 S.3       1 MOL        -0.2816
+     14 H1         -5.6480    1.4242    3.3506 H         1 MOL         0.0351
+     15 H2         -5.6100    3.1801    3.1141 H         1 MOL         0.0351
+     16 H3         -5.6220    2.0999    1.7096 H         1 MOL         0.0351
+     17 H4         -0.9857   -5.0520    6.5755 H         1 MOL         0.0367
+     18 H5          0.6358   -4.3981    6.8645 H         1 MOL         0.0367
+     19 H6         -0.6084   -4.2606    8.1189 H         1 MOL         0.0367
+     20 H7          0.5982    0.9894    0.1689 H         1 MOL         0.0425
+     21 H8          1.1877   -0.6910    0.3090 H         1 MOL         0.0425
+     22 H9          0.5372   -0.0976   -1.2302 H         1 MOL         0.0425
+     23 H10        -3.3421    3.0194    2.1119 H         1 MOL         0.0403
+     24 H11        -3.3724    2.4022    3.7652 H         1 MOL         0.0403
+     25 H12        -0.2791   -2.0947    6.9446 H         1 MOL         0.0497
+     26 H13        -1.9131   -2.7216    6.6919 H         1 MOL         0.0497
+     27 H14        -3.5353    0.0584    2.8932 H         1 MOL         0.0503
+     28 H15        -3.5571    0.6730    1.2389 H         1 MOL         0.0503
+     29 H16        -1.1109   -1.5304   -0.0654 H         1 MOL         0.0581
+     30 H17        -1.7055    0.1395   -0.2160 H         1 MOL         0.0581
+     31 H18        -1.2129    1.0124    3.1855 H         1 MOL         0.0613
+     32 H19        -1.2812    1.6198    1.5217 H         1 MOL         0.0613
+     33 H20         0.4206   -3.0086    4.7066 H         1 MOL         0.0890
+     34 H21        -1.2145   -3.6411    4.4538 H         1 MOL         0.0890
+@<TRIPOS>BOND
+     1    1   11 am
+     2    1   12 2
+     3    1   13 1
+     4    2    5 1
+     5    3    6 1
+     6    4    8 1
+     7    5    7 1
+     8    6   10 1
+     9    7    9 1
+    10    8   11 1
+    11    9   11 1
+    12   10   13 1
+    13    2   14 1
+    14    2   15 1
+    15    2   16 1
+    16    3   17 1
+    17    3   18 1
+    18    3   19 1
+    19    4   20 1
+    20    4   21 1
+    21    4   22 1
+    22    5   23 1
+    23    5   24 1
+    24    6   25 1
+    25    6   26 1
+    26    7   27 1
+    27    7   28 1
+    28    8   29 1
+    29    8   30 1
+    30    9   31 1
+    31    9   32 1
+    32   10   33 1
+    33   10   34 1
diff --git a/tripos_mol2/mobley_1363784.mol2 b/tripos_mol2/mobley_1363784.mol2
new file mode 100644
index 00000000..e5210631
--- /dev/null
+++ b/tripos_mol2/mobley_1363784.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+3,5-dimethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.1009
+      2 C2         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3882
+      3 C3          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3882
+      4 C4          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.1868
+      5 C5          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.1868
+      6 C6         -0.0853    0.1564   -0.3622 C.3       1 MOL        -0.0494
+      7 C7          2.8845   -0.2657    3.6520 C.3       1 MOL        -0.0494
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6614
+      9 H1          2.0875    0.6364    1.2092 H         1 MOL         0.1349
+     10 H2         -1.5535   -1.6337    1.0981 H         1 MOL         0.0209
+     11 H3          0.8820   -1.9804    4.3903 H         1 MOL         0.0209
+     12 H4          0.3330   -0.4713   -1.1604 H         1 MOL         0.0469
+     13 H5         -1.1696    0.2394   -0.5214 H         1 MOL         0.0469
+     14 H6          0.3265    1.1700   -0.4691 H         1 MOL         0.0469
+     15 H7          2.7040    0.6038    4.2982 H         1 MOL         0.0469
+     16 H8          3.2266   -1.0986    4.2825 H         1 MOL         0.0469
+     17 H9          3.7146   -0.0241    2.9730 H         1 MOL         0.0469
+@<TRIPOS>BOND
+     1    1    4 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    8 ar
+     5    3    5 ar
+     6    3    8 ar
+     7    4    6 1
+     8    5    7 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/tripos_mol2/mobley_1396156.mol2 b/tripos_mol2/mobley_1396156.mol2
new file mode 100644
index 00000000..3aa256f4
--- /dev/null
+++ b/tripos_mol2/mobley_1396156.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+1,2,3,4,5-pentachloro-6-nitro-benzene
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1554
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0748
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0748
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0022
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0022
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0576
+      7 N1          1.9282   -1.0154   -1.5413 N.pl3     1 MOL         0.3180
+      8 O1          0.9853   -0.4765   -2.1605 O.2       1 MOL        -0.1762
+      9 O2          2.9073   -1.5364   -2.1181 O.2       1 MOL        -0.1762
+     10 Cl1        -0.4786    0.2740   -0.3566 Cl        1 MOL         0.0059
+     11 Cl2         4.2593   -2.3421   -0.2517 Cl        1 MOL         0.0059
+     12 Cl3        -0.5854    0.2338    2.7930 Cl        1 MOL        -0.0130
+     13 Cl4         4.1749   -2.3959    2.8985 Cl        1 MOL        -0.0130
+     14 Cl5         1.7467   -1.1045    4.4182 Cl        1 MOL        -0.0077
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    1    7 1
+     4    2    4 ar
+     5    2   10 1
+     6    3    5 ar
+     7    3   11 1
+     8    4    6 ar
+     9    4   12 1
+    10    5    6 ar
+    11    5   13 1
+    12    6   14 1
+    13    7    8 2
+    14    7    9 2
diff --git a/tripos_mol2/mobley_1417007.mol2 b/tripos_mol2/mobley_1417007.mol2
new file mode 100644
index 00000000..f7ef6f7d
--- /dev/null
+++ b/tripos_mol2/mobley_1417007.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+(3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
+   24    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.0013    1.5780   -2.2741 C.2       1 MOL        -0.1699
+      2 C2         -1.8323    1.9213   -1.2709 C.2       1 MOL        -0.1699
+      3 C3          1.0672   -1.0441   -0.2993 C.2       1 MOL         0.7060
+      4 C4         -0.0979   -0.1527    1.5119 C.2       1 MOL         0.7060
+      5 C5          0.1163    0.5698   -2.1260 C.3       1 MOL        -0.0340
+      6 C6         -1.7044    1.3903    0.1393 C.3       1 MOL        -0.0340
+      7 C7         -0.0708   -0.2188   -0.8422 C.3       1 MOL        -0.1404
+      8 C8         -0.3471    0.7345    0.3194 C.3       1 MOL        -0.1404
+      9 C9          3.1330   -1.0591    2.5234 C.3       1 MOL         0.2324
+     10 N1          0.8595   -1.0619    1.0756 N.am      1 MOL        -0.4681
+     11 O1          1.9144   -1.6142   -0.9673 O.2       1 MOL        -0.5251
+     12 O2         -0.5954   -0.0159    2.6176 O.2       1 MOL        -0.5251
+     13 S1          1.6912   -2.0949    2.1107 S.3       1 MOL         0.1011
+     14 Cl1         4.1950   -1.9711    3.6462 Cl        1 MOL        -0.0956
+     15 Cl2         4.0806   -0.6602    1.0607 Cl        1 MOL        -0.0956
+     16 Cl3         2.6287    0.4512    3.3367 Cl        1 MOL        -0.0956
+     17 H1         -1.1399    2.0278   -3.2533 H         1 MOL         0.1344
+     18 H2         -2.6316    2.6306   -1.4654 H         1 MOL         0.1344
+     19 H3          0.1088   -0.1154   -2.9812 H         1 MOL         0.0707
+     20 H4          1.0821    1.0879   -2.1397 H         1 MOL         0.0707
+     21 H5         -1.8106    2.2150    0.8532 H         1 MOL         0.0707
+     22 H6         -2.5189    0.6851    0.3410 H         1 MOL         0.0707
+     23 H7         -0.9133   -0.9173   -0.9693 H         1 MOL         0.0983
+     24 H8          0.4276    1.5169    0.3616 H         1 MOL         0.0983
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    6 1
+     4    3    7 1
+     5    3   10 am
+     6    3   11 2
+     7    4    8 1
+     8    4   10 am
+     9    4   12 2
+    10    5    7 1
+    11    6    8 1
+    12    7    8 1
+    13    9   13 1
+    14    9   14 1
+    15    9   15 1
+    16    9   16 1
+    17   10   13 1
+    18    1   17 1
+    19    2   18 1
+    20    5   19 1
+    21    5   20 1
+    22    6   21 1
+    23    6   22 1
+    24    7   23 1
+    25    8   24 1
diff --git a/tripos_mol2/mobley_1424265.mol2 b/tripos_mol2/mobley_1424265.mol2
new file mode 100644
index 00000000..17625b5e
--- /dev/null
+++ b/tripos_mol2/mobley_1424265.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+m-xylene
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1234
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1353
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1353
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1314
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0739
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0739
+      7 C7         -0.3905    0.1278    2.6743 C.3       1 MOL        -0.0537
+      8 C8          3.9863   -2.2872    2.7726 C.3       1 MOL        -0.0537
+      9 H1          1.9183   -1.0199   -1.1980 H         1 MOL         0.1298
+     10 H2          0.0037   -0.0025   -0.0089 H         1 MOL         0.1296
+     11 H3          3.7578   -2.0744    0.0751 H         1 MOL         0.1296
+     12 H4          1.7665   -1.0963    3.7625 H         1 MOL         0.1301
+     13 H5         -1.1815   -0.6161    2.8297 H         1 MOL         0.0436
+     14 H6         -0.0867    0.5221    3.6527 H         1 MOL         0.0436
+     15 H7         -0.8109    0.9699    2.1092 H         1 MOL         0.0436
+     16 H8          4.7659   -1.5495    2.9987 H         1 MOL         0.0436
+     17 H9          3.6227   -2.7101    3.7180 H         1 MOL         0.0436
+     18 H10         4.4408   -3.1126    2.2094 H         1 MOL         0.0436
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
diff --git a/tripos_mol2/mobley_1449384.mol2 b/tripos_mol2/mobley_1449384.mol2
new file mode 100644
index 00000000..80352d9b
--- /dev/null
+++ b/tripos_mol2/mobley_1449384.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+1-isopropyl-4-methyl-benzene
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1298
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1298
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1231
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1231
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0802
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0774
+      7 C7          4.0745   -2.2441   -0.1111 C.3       1 MOL        -0.0530
+      8 C8          0.0373    1.3069    3.5730 C.3       1 MOL        -0.0872
+      9 C9         -1.1829   -0.8978    3.5020 C.3       1 MOL        -0.0872
+     10 C10        -0.3890    0.1306    2.6744 C.3       1 MOL        -0.0232
+     11 H1          1.9098   -1.0158   -1.1988 H         1 MOL         0.1299
+     12 H2          3.6818   -2.1121    2.5715 H         1 MOL         0.1299
+     13 H3          0.0048   -0.0006   -0.0085 H         1 MOL         0.1299
+     14 H4          1.7742   -1.0996    3.7620 H         1 MOL         0.1299
+     15 H5          4.8665   -1.5012   -0.2664 H         1 MOL         0.0433
+     16 H6          4.4940   -3.0867    0.4537 H         1 MOL         0.0433
+     17 H7          3.7702   -2.6379   -1.0897 H         1 MOL         0.0433
+     18 H8          0.7549    0.9906    4.3379 H         1 MOL         0.0360
+     19 H9         -0.8223    1.7504    4.0872 H         1 MOL         0.0360
+     20 H10         0.5120    2.0926    2.9747 H         1 MOL         0.0360
+     21 H11        -0.5371   -1.3632    4.2551 H         1 MOL         0.0360
+     22 H12        -1.5876   -1.6949    2.8688 H         1 MOL         0.0360
+     23 H13        -2.0241   -0.4308    4.0259 H         1 MOL         0.0360
+     24 H14        -1.1061    0.5509    1.9439 H         1 MOL         0.0483
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   10 1
+     9    8   10 1
+    10    9   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
+    21    9   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
diff --git a/mol2files_sybyl/mobley_1469079.mol2 b/tripos_mol2/mobley_1469079.mol2
old mode 100755
new mode 100644
similarity index 65%
rename from mol2files_sybyl/mobley_1469079.mol2
rename to tripos_mol2/mobley_1469079.mol2
index 8d892c95..523c3e94
--- a/mol2files_sybyl/mobley_1469079.mol2
+++ b/tripos_mol2/mobley_1469079.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1246
-      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1245
-      3 C3         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1137
-      4 C4         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1138
-      5 C5         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1097
-      6 C6         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1097
-      7 C7         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0607
-      8 C8         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0605
-      9 C9         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0736
-     10 C10        -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0739
-     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0185
-     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0175
+      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1249
+      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1248
+      3 C3         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1130
+      4 C4         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1130
+      5 C5         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1095
+      6 C6         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1095
+      7 C7         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0606
+      8 C8         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0606
+      9 C9         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0737
+     10 C10        -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0737
+     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0188
+     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0188
      13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2192
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2189
-     15 Cl1        -8.5699   -4.4914    2.4084 Cl        1 MOL        -0.0574
-     16 Cl2        -6.5901   -6.8010    1.3090 Cl        1 MOL        -0.0563
-     17 H1         -1.5178    1.7705    0.8424 H         1 MOL         0.1421
-     18 H2         -0.0000   -0.0000   -0.0000 H         1 MOL         0.1423
-     19 H3         -3.8082    1.1961    1.5875 H         1 MOL         0.1563
-     20 H4         -0.7662   -2.3523   -0.1010 H         1 MOL         0.1562
-     21 H5         -7.1866   -2.0375    2.2999 H         1 MOL         0.1733
-     22 H6         -4.1434   -5.5874    0.6103 H         1 MOL         0.1731
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2192
+     15 Cl1        -8.5703   -4.4909    2.4081 Cl        1 MOL        -0.0584
+     16 Cl2        -6.5907   -6.8007    1.3099 Cl        1 MOL        -0.0584
+     17 H1         -1.5175    1.7705    0.8440 H         1 MOL         0.1421
+     18 H2          0.0006   -0.0002    0.0020 H         1 MOL         0.1421
+     19 H3         -3.8078    1.1957    1.5887 H         1 MOL         0.1568
+     20 H4         -0.7659   -2.3524   -0.0999 H         1 MOL         0.1568
+     21 H5         -7.1869   -2.0377    2.2996 H         1 MOL         0.1732
+     22 H6         -4.1427   -5.5871    0.6108 H         1 MOL         0.1732
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    3 ar
diff --git a/tripos_mol2/mobley_1502181.mol2 b/tripos_mol2/mobley_1502181.mol2
new file mode 100644
index 00000000..3a9b708d
--- /dev/null
+++ b/tripos_mol2/mobley_1502181.mol2
@@ -0,0 +1,63 @@
+@<TRIPOS>MOLECULE
+nonan-2-one
+   28    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4988   -3.7956   -2.0821 C.2       1 MOL         0.5600
+      2 C2         -0.2693   -4.4774   -3.4053 C.3       1 MOL        -0.2008
+      3 C3          1.0314    3.4608    2.8169 C.3       1 MOL        -0.0926
+      4 C4          0.0735   -2.4039   -1.9021 C.3       1 MOL        -0.1764
+      5 C5          0.4702    2.0581    2.6464 C.3       1 MOL        -0.0795
+      6 C6         -0.1583   -1.8402   -0.5037 C.3       1 MOL        -0.0744
+      7 C7          0.7224    1.5214    1.2377 C.3       1 MOL        -0.0784
+      8 C8          0.4088   -0.4274   -0.3393 C.3       1 MOL        -0.0764
+      9 C9          0.1862    0.0975    1.0805 C.3       1 MOL        -0.0779
+     10 O1         -1.1166   -4.3538   -1.1752 O.2       1 MOL        -0.5357
+     11 H1          0.6620   -5.0496   -3.3648 H         1 MOL         0.0636
+     12 H2         -0.1943   -3.7318   -4.1999 H         1 MOL         0.0636
+     13 H3         -1.0899   -5.1691   -3.6118 H         1 MOL         0.0636
+     14 H4          0.5897    4.1508    2.0909 H         1 MOL         0.0324
+     15 H5          2.1176    3.4679    2.6814 H         1 MOL         0.0324
+     16 H6          0.8117    3.8374    3.8207 H         1 MOL         0.0324
+     17 H7         -0.3678   -1.7452   -2.6592 H         1 MOL         0.0624
+     18 H8          1.1473   -2.4538   -2.1156 H         1 MOL         0.0624
+     19 H9          0.9317    1.3938    3.3863 H         1 MOL         0.0393
+     20 H10        -0.6066    2.0742    2.8517 H         1 MOL         0.0393
+     21 H11         0.3236   -2.5067    0.2220 H         1 MOL         0.0538
+     22 H12        -1.2286   -1.8363   -0.2677 H         1 MOL         0.0538
+     23 H13         0.2416    2.1784    0.5027 H         1 MOL         0.0384
+     24 H14         1.7988    1.5341    1.0270 H         1 MOL         0.0384
+     25 H15        -0.0677    0.2524   -1.0553 H         1 MOL         0.0367
+     26 H16         1.4824   -0.4341   -0.5637 H         1 MOL         0.0367
+     27 H17         0.6850   -0.5640    1.7993 H         1 MOL         0.0415
+     28 H18        -0.8852    0.0806    1.3145 H         1 MOL         0.0415
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    4 1
+     3    1   10 2
+     4    3    5 1
+     5    4    6 1
+     6    5    7 1
+     7    6    8 1
+     8    7    9 1
+     9    8    9 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    6   22 1
+    22    7   23 1
+    23    7   24 1
+    24    8   25 1
+    25    8   26 1
+    26    9   27 1
+    27    9   28 1
diff --git a/tripos_mol2/mobley_1520842.mol2 b/tripos_mol2/mobley_1520842.mol2
new file mode 100644
index 00000000..39822d68
--- /dev/null
+++ b/tripos_mol2/mobley_1520842.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+4-methylpyridine
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2492
+      2 C2          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2492
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3962
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3962
+      5 C5          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0391
+      6 C6          2.3469    0.8982    1.0445 C.3       1 MOL        -0.0616
+      7 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6696
+      8 H1         -0.0080   -0.0059   -0.0017 H         1 MOL         0.1423
+      9 H2          2.5490   -0.3683    3.4537 H         1 MOL         0.1423
+     10 H3         -1.5505   -1.6300    1.0917 H         1 MOL         0.0210
+     11 H4          0.8895   -1.9761    4.3902 H         1 MOL         0.0210
+     12 H5          2.0940    1.9241    1.3393 H         1 MOL         0.0499
+     13 H6          3.3774    0.6897    1.3604 H         1 MOL         0.0499
+     14 H7          2.3329    0.8380   -0.0518 H         1 MOL         0.0499
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    7 ar
+     6    4    7 ar
+     7    5    6 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
diff --git a/tripos_mol2/mobley_1527293.mol2 b/tripos_mol2/mobley_1527293.mol2
new file mode 100644
index 00000000..14e7e89e
--- /dev/null
+++ b/tripos_mol2/mobley_1527293.mol2
@@ -0,0 +1,71 @@
+@<TRIPOS>MOLECULE
+(2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid
+   31    32     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8855   -1.0372   -0.1124 C.ar      1 MOL        -0.1235
+      2 C2          0.8304   -1.6712    0.5434 C.ar      1 MOL        -0.1311
+      3 C3          2.8978   -0.4239    0.6257 C.ar      1 MOL        -0.1311
+      4 C4          0.7874   -1.6919    1.9375 C.ar      1 MOL        -0.1078
+      5 C5          2.8549   -0.4446    2.0198 C.ar      1 MOL        -0.1078
+      6 C6          0.6739   -0.5259    4.7901 C.ar      1 MOL        -0.0939
+      7 C7          0.6257   -0.5450    6.1840 C.ar      1 MOL        -0.1170
+      8 C8          2.7397   -1.7134    6.2410 C.ar      1 MOL        -0.1573
+      9 C9          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0494
+     10 C10         1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0619
+     11 C11         1.6586   -1.1388    6.9094 C.ar      1 MOL        -0.0611
+     12 C12         2.7878   -1.6943    4.8471 C.ar      1 MOL         0.1355
+     13 C13         1.5409   -2.5830    8.9662 C.2       1 MOL         0.6344
+     14 C14         2.7724   -0.4060    9.0717 C.3       1 MOL        -0.0896
+     15 C15         1.6069   -1.1602    8.3995 C.3       1 MOL        -0.0584
+     16 O1          1.5533   -3.5995    8.2842 O.2       1 MOL        -0.5365
+     17 O2          1.4561   -2.6138   10.3226 O.3       1 MOL        -0.6126
+     18 F1          3.8337   -2.2512    4.2191 F         1 MOL        -0.1343
+     19 H1          1.9196   -1.0226   -1.1979 H         1 MOL         0.1308
+     20 H2          0.0430   -2.1502   -0.0311 H         1 MOL         0.1339
+     21 H3          3.7205    0.0688    0.1157 H         1 MOL         0.1339
+     22 H4         -0.0417   -2.1905    2.4341 H         1 MOL         0.1378
+     23 H5          3.6514    0.0371    2.5818 H         1 MOL         0.1378
+     24 H6         -0.1385   -0.0582    4.2390 H         1 MOL         0.1463
+     25 H7         -0.2203   -0.0950    6.6964 H         1 MOL         0.1432
+     26 H8          3.5485   -2.1788    6.7976 H         1 MOL         0.1484
+     27 H9          3.7424   -0.8362    8.7990 H         1 MOL         0.0525
+     28 H10         2.7700    0.6485    8.7748 H         1 MOL         0.0525
+     29 H11         2.7063   -0.4444   10.1647 H         1 MOL         0.0525
+     30 H12         0.6767   -0.6585    8.7312 H         1 MOL         0.0888
+     31 H13         1.4052   -3.5089   10.7202 H         1 MOL         0.4451
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    9 ar
+     6    5    9 ar
+     7    6    7 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   11 ar
+    11    8   12 ar
+    12    9   10 1
+    13   10   12 ar
+    14   11   15 1
+    15   12   18 1
+    16   13   15 1
+    17   13   16 2
+    18   13   17 1
+    19   14   15 1
+    20    1   19 1
+    21    2   20 1
+    22    3   21 1
+    23    4   22 1
+    24    5   23 1
+    25    6   24 1
+    26    7   25 1
+    27    8   26 1
+    28   14   27 1
+    29   14   28 1
+    30   14   29 1
+    31   15   30 1
+    32   17   31 1
diff --git a/mol2files_sybyl/mobley_1563176.mol2 b/tripos_mol2/mobley_1563176.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_1563176.mol2
rename to tripos_mol2/mobley_1563176.mol2
index 8da604eb..a11b142b 100644
--- a/mol2files_sybyl/mobley_1563176.mol2
+++ b/tripos_mol2/mobley_1563176.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-n_butanethiol
+butane-1-thiol
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.8879   -0.0985   -0.6256 C.3       1 MOL        -0.0931
-      2 C2          0.8885   -1.4198   -1.3796 C.3       1 MOL        -0.0795
-      3 C3         -0.3384   -1.5430   -2.2871 C.3       1 MOL        -0.0748
-      4 C4         -0.4452   -2.8933   -2.9954 C.3       1 MOL         0.0127
-      5 S1          0.9538   -3.2248   -4.1064 S.3       1 MOL        -0.3819
-      6 H1          1.7691   -0.0301    0.0200 H         1 MOL         0.0349
-      7 H2         -0.0027   -0.0060    0.0044 H         1 MOL         0.0349
-      8 H3          0.9082    0.7482   -1.3192 H         1 MOL         0.0349
-      9 H4          0.9009   -2.2445   -0.6576 H         1 MOL         0.0414
-     10 H5          1.8112   -1.4872   -1.9659 H         1 MOL         0.0414
-     11 H6         -0.3459   -0.7281   -3.0219 H         1 MOL         0.0502
-     12 H7         -1.2397   -1.4132   -1.6745 H         1 MOL         0.0502
-     13 H8         -0.5106   -3.7055   -2.2644 H         1 MOL         0.0655
-     14 H9         -1.3592   -2.9163   -3.5978 H         1 MOL         0.0655
-     15 H10         1.1284   -4.5003   -3.7355 H         1 MOL         0.1977
+      1 C1          0.8879   -0.0985   -0.6256 C.3       1 MOL        -0.0924
+      2 C2          0.8885   -1.4198   -1.3796 C.3       1 MOL        -0.0844
+      3 C3         -0.3384   -1.5430   -2.2871 C.3       1 MOL        -0.0675
+      4 C4         -0.4452   -2.8933   -2.9954 C.3       1 MOL         0.0150
+      5 S1          0.9538   -3.2248   -4.1064 S.3       1 MOL        -0.3853
+      6 H1          0.8756    0.7396   -1.3296 H         1 MOL         0.0335
+      7 H2          1.7808   -0.0029    0.0005 H         1 MOL         0.0335
+      8 H3          0.0060   -0.0150    0.0176 H         1 MOL         0.0335
+      9 H4          0.9009   -2.2445   -0.6576 H         1 MOL         0.0494
+     10 H5          1.8112   -1.4872   -1.9659 H         1 MOL         0.0494
+     11 H6         -0.3459   -0.7281   -3.0219 H         1 MOL         0.0503
+     12 H7         -1.2397   -1.4132   -1.6745 H         1 MOL         0.0503
+     13 H8         -0.5106   -3.7055   -2.2644 H         1 MOL         0.0574
+     14 H9         -1.3592   -2.9163   -3.5978 H         1 MOL         0.0574
+     15 H10         0.5253   -4.4259   -4.5171 H         1 MOL         0.1999
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_1571523.mol2 b/tripos_mol2/mobley_1571523.mol2
new file mode 100644
index 00000000..db57a5bd
--- /dev/null
+++ b/tripos_mol2/mobley_1571523.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+2,3-dimethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0939
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1637
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2148
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0448
+      5 C5          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0972
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1230
+      7 C7         -0.4023    0.1366    2.6520 C.3       1 MOL        -0.0562
+      8 C8          1.7602   -1.1027    4.1704 C.3       1 MOL        -0.0451
+      9 O1          3.8999   -2.2361    2.6889 O.3       1 MOL        -0.5011
+     10 H1          1.9177   -1.0190   -1.1979 H         1 MOL         0.1306
+     11 H2          0.0047   -0.0010   -0.0090 H         1 MOL         0.1326
+     12 H3          3.7588   -2.0743    0.0770 H         1 MOL         0.1324
+     13 H4         -1.1951   -0.6056    2.8004 H         1 MOL         0.0460
+     14 H5         -0.1113    0.5379    3.6306 H         1 MOL         0.0460
+     15 H6         -0.8107    0.9736    2.0722 H         1 MOL         0.0460
+     16 H7          1.2531   -2.0084    4.5205 H         1 MOL         0.0475
+     17 H8          2.7719   -1.0813    4.5921 H         1 MOL         0.0475
+     18 H9          1.2296   -0.2282    4.5650 H         1 MOL         0.0475
+     19 H10         4.5638   -2.5816    2.0718 H         1 MOL         0.4175
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/mol2files_sybyl/mobley_1592519.mol2 b/tripos_mol2/mobley_1592519.mol2
similarity index 70%
rename from mol2files_sybyl/mobley_1592519.mol2
rename to tripos_mol2/mobley_1592519.mol2
index e349f408..42d9daaa 100644
--- a/mol2files_sybyl/mobley_1592519.mol2
+++ b/tripos_mol2/mobley_1592519.mol2
@@ -1,36 +1,36 @@
 @<TRIPOS>MOLECULE
-ethyl_hexanoate
+ethyl hexanoate
    26    25     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.6363   -0.8882    5.0705 C.2       1 MOL         0.6310
-      2 C2         -0.0778    4.7906    2.7190 C.3       1 MOL        -0.0901
-      3 C3          3.6410   -3.0216    7.2707 C.3       1 MOL        -0.1068
-      4 C4          1.7849    0.6046    4.8759 C.3       1 MOL        -0.1259
-      5 C5         -0.2159    3.2849    2.8782 C.3       1 MOL        -0.0770
-      6 C6          0.7154    1.2021    3.9617 C.3       1 MOL        -0.0756
-      7 C7          0.8868    2.7120    3.7688 C.3       1 MOL        -0.0794
-      8 C8          2.5433   -2.7114    6.2756 C.3       1 MOL         0.1371
-      9 O1          0.7896   -1.5884    4.5326 O.2       1 MOL        -0.5420
-     10 O2          2.5780   -1.3151    5.9634 O.3       1 MOL        -0.4422
-     11 H1         -0.1441    5.2953    3.6882 H         1 MOL         0.0331
-     12 H2          0.8819    5.0503    2.2610 H         1 MOL         0.0331
-     13 H3         -0.8758    5.1786    2.0784 H         1 MOL         0.0331
-     14 H4          3.6422   -4.0835    7.5320 H         1 MOL         0.0468
-     15 H5          4.6208   -2.7577    6.8594 H         1 MOL         0.0468
-     16 H6          3.5106   -2.4331    8.1850 H         1 MOL         0.0468
-     17 H7          2.7796    0.8162    4.4676 H         1 MOL         0.0759
-     18 H8          1.7100    1.0684    5.8661 H         1 MOL         0.0759
-     19 H9         -0.1776    2.8140    1.8890 H         1 MOL         0.0378
-     20 H10        -1.1982    3.0574    3.3084 H         1 MOL         0.0378
-     21 H11        -0.2680    1.0116    4.4088 H         1 MOL         0.0531
-     22 H12         0.7254    0.6988    2.9874 H         1 MOL         0.0531
-     23 H13         1.8637    2.9265    3.3202 H         1 MOL         0.0440
-     24 H14         0.8647    3.2108    4.7455 H         1 MOL         0.0440
-     25 H15         1.5633   -2.9540    6.6972 H         1 MOL         0.0549
-     26 H16         2.6881   -3.2824    5.3537 H         1 MOL         0.0549
+      1 C1          1.6363   -0.8882    5.0705 C.2       1 MOL         0.6344
+      2 C2         -0.0778    4.7906    2.7190 C.3       1 MOL        -0.0955
+      3 C3          3.6410   -3.0216    7.2707 C.3       1 MOL        -0.1268
+      4 C4          1.7849    0.6046    4.8759 C.3       1 MOL        -0.1289
+      5 C5         -0.2159    3.2849    2.8782 C.3       1 MOL        -0.0783
+      6 C6          0.7154    1.2021    3.9617 C.3       1 MOL        -0.0799
+      7 C7          0.8868    2.7120    3.7688 C.3       1 MOL        -0.0773
+      8 C8          2.5433   -2.7114    6.2756 C.3       1 MOL         0.1455
+      9 O1          0.7896   -1.5884    4.5326 O.2       1 MOL        -0.5380
+     10 O2          2.5780   -1.3151    5.9634 O.3       1 MOL        -0.4520
+     11 H1         -0.1122    5.2926    3.6912 H         1 MOL         0.0351
+     12 H2          0.8680    5.0486    2.2320 H         1 MOL         0.0351
+     13 H3         -0.8941    5.1831    2.1047 H         1 MOL         0.0351
+     14 H4          4.6236   -2.7813    6.8553 H         1 MOL         0.0498
+     15 H5          3.4980   -2.4503    8.1938 H         1 MOL         0.0498
+     16 H6          3.6237   -4.0813    7.5464 H         1 MOL         0.0498
+     17 H7          2.7796    0.8162    4.4676 H         1 MOL         0.0774
+     18 H8          1.7100    1.0684    5.8661 H         1 MOL         0.0774
+     19 H9         -0.1776    2.8140    1.8890 H         1 MOL         0.0402
+     20 H10        -1.1982    3.0574    3.3084 H         1 MOL         0.0402
+     21 H11        -0.2680    1.0116    4.4088 H         1 MOL         0.0573
+     22 H12         0.7254    0.6988    2.9874 H         1 MOL         0.0573
+     23 H13         1.8637    2.9265    3.3202 H         1 MOL         0.0400
+     24 H14         0.8647    3.2108    4.7455 H         1 MOL         0.0400
+     25 H15         1.5633   -2.9540    6.6972 H         1 MOL         0.0559
+     26 H16         2.6881   -3.2824    5.3537 H         1 MOL         0.0559
 @<TRIPOS>BOND
      1    1    4 1
      2    1    9 2
diff --git a/tripos_mol2/mobley_1615431.mol2 b/tripos_mol2/mobley_1615431.mol2
new file mode 100644
index 00000000..6d6c2fc5
--- /dev/null
+++ b/tripos_mol2/mobley_1615431.mol2
@@ -0,0 +1,49 @@
+@<TRIPOS>MOLECULE
+2-isopropoxypropane
+   21    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2247   -0.0420    1.7545 C.3       1 MOL        -0.1064
+      2 C2          2.1168    0.4790    0.1733 C.3       1 MOL        -0.1063
+      3 C3          1.5259    4.4509    0.6852 C.3       1 MOL        -0.1063
+      4 C4          1.5304    3.5647    3.0445 C.3       1 MOL        -0.1063
+      5 C5          1.3532    0.9191    1.4130 C.3       1 MOL         0.1380
+      6 C6          1.7303    3.2332    1.5735 C.3       1 MOL         0.1380
+      7 O1          0.8123    2.2184    1.1940 O.3       1 MOL        -0.4225
+      8 H1         -0.4829   -0.1344    0.9250 H         1 MOL         0.0421
+      9 H2          0.6262   -1.0348    1.9844 H         1 MOL         0.0421
+     10 H3         -0.3204    0.2902    2.6449 H         1 MOL         0.0421
+     11 H4          1.4543    0.3989   -0.6939 H         1 MOL         0.0421
+     12 H5          2.5905   -0.4939    0.3428 H         1 MOL         0.0421
+     13 H6          2.9216    1.1833   -0.0646 H         1 MOL         0.0421
+     14 H7          0.5242    4.8724    0.8134 H         1 MOL         0.0421
+     15 H8          2.2642    5.2242    0.9229 H         1 MOL         0.0421
+     16 H9          1.6665    4.1966   -0.3713 H         1 MOL         0.0421
+     17 H10         0.5289    3.9652    3.2290 H         1 MOL         0.0421
+     18 H11         2.2689    4.3042    3.3722 H         1 MOL         0.0421
+     19 H12         1.6740    2.6778    3.6714 H         1 MOL         0.0421
+     20 H13         2.0424    0.9895    2.2609 H         1 MOL         0.0336
+     21 H14         2.7393    2.8358    1.4223 H         1 MOL         0.0336
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    5 1
+     3    3    6 1
+     4    4    6 1
+     5    5    7 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    6   21 1
diff --git a/tripos_mol2/mobley_1636752.mol2 b/tripos_mol2/mobley_1636752.mol2
new file mode 100644
index 00000000..9ef80137
--- /dev/null
+++ b/tripos_mol2/mobley_1636752.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+methanol
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2832    0.7683    0.7238 C.3       1 MOL         0.1166
+      2 O1         -0.3112    2.0013    0.3621 O.3       1 MOL        -0.5985
+      3 H1         -0.0653    0.4722    1.7163 H         1 MOL         0.0285
+      4 H2          1.3711    0.8735    0.7244 H         1 MOL         0.0285
+      5 H3         -0.0069    0.0068   -0.0039 H         1 MOL         0.0285
+      6 H4          0.0219    2.2303   -0.5224 H         1 MOL         0.3965
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
+     5    2    6 1
diff --git a/tripos_mol2/mobley_1650157.mol2 b/tripos_mol2/mobley_1650157.mol2
new file mode 100644
index 00000000..ba33b903
--- /dev/null
+++ b/tripos_mol2/mobley_1650157.mol2
@@ -0,0 +1,37 @@
+@<TRIPOS>MOLECULE
+2-methylpropan-2-ol
+   15    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4645   -0.0646    0.9894 C.3       1 MOL        -0.1091
+      2 C2          1.6273    0.6910    2.1567 C.3       1 MOL        -0.1091
+      3 C3          1.2036   -1.7604    1.8118 C.3       1 MOL        -0.1091
+      4 C4          0.5609   -0.3988    2.0719 C.3       1 MOL         0.1456
+      5 O1         -0.1082   -0.4451    3.3327 O.3       1 MOL        -0.5988
+      6 H1         -1.2317   -0.8445    0.9253 H         1 MOL         0.0427
+      7 H2         -0.9578    0.8935    1.1830 H         1 MOL         0.0427
+      8 H3          0.0103   -0.0162    0.0027 H         1 MOL         0.0427
+      9 H4          2.3651    0.4554    2.9322 H         1 MOL         0.0427
+     10 H5          1.1816    1.6524    2.4367 H         1 MOL         0.0427
+     11 H6          2.1531    0.8168    1.2047 H         1 MOL         0.0427
+     12 H7          1.9391   -2.0003    2.5882 H         1 MOL         0.0427
+     13 H8          0.4566   -2.5604    1.7845 H         1 MOL         0.0427
+     14 H9          1.7476   -1.7592    0.8603 H         1 MOL         0.0427
+     15 H10        -0.4938    0.4331    3.4699 H         1 MOL         0.3965
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    5   15 1
diff --git a/tripos_mol2/mobley_1659169.mol2 b/tripos_mol2/mobley_1659169.mol2
new file mode 100644
index 00000000..af912335
--- /dev/null
+++ b/tripos_mol2/mobley_1659169.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+morpholine
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.2071    0.3696    0.6399 C.3       1 MOL         0.1245
+      2 C2          0.2626   -1.3894   -0.0634 C.3       1 MOL         0.1245
+      3 C3         -0.2374    1.3863    0.0488 C.3       1 MOL         0.1272
+      4 C4          1.2055   -0.3403   -0.6416 C.3       1 MOL         0.1272
+      5 N1         -1.1220   -0.9071   -0.0762 N.3       1 MOL        -0.8144
+      6 O1          1.0983    0.8808    0.0925 O.3       1 MOL        -0.4179
+      7 H1         -0.9783    0.2057    1.7000 H         1 MOL         0.0377
+      8 H2         -2.2304    0.7532    0.5766 H         1 MOL         0.0377
+      9 H3          0.3306   -2.3116   -0.6495 H         1 MOL         0.0377
+     10 H4          0.5532   -1.6269    0.9672 H         1 MOL         0.0377
+     11 H5         -0.4980    1.6393   -0.9861 H         1 MOL         0.0535
+     12 H6         -0.2629    2.3114    0.6333 H         1 MOL         0.0535
+     13 H7          2.2415   -0.6854   -0.5648 H         1 MOL         0.0535
+     14 H8          0.9963   -0.1487   -1.7010 H         1 MOL         0.0535
+     15 H9         -1.7253   -1.5926    0.3771 H         1 MOL         0.3643
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    5 1
+     3    2    4 1
+     4    2    5 1
+     5    3    6 1
+     6    4    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    4   14 1
+    15    5   15 1
diff --git a/mol2files_sybyl/mobley_1662128.mol2 b/tripos_mol2/mobley_1662128.mol2
similarity index 70%
rename from mol2files_sybyl/mobley_1662128.mol2
rename to tripos_mol2/mobley_1662128.mol2
index 3eae612b..97250e6a 100644
--- a/mol2files_sybyl/mobley_1662128.mol2
+++ b/tripos_mol2/mobley_1662128.mol2
@@ -1,22 +1,22 @@
 @<TRIPOS>MOLECULE
-but_1_ene
+but-1-ene
    12    11     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.6567   -1.0574   -0.4308 C.2       1 MOL        -0.2253
-      2 C2          1.9491   -0.7461   -0.2814 C.2       1 MOL        -0.1651
-      3 C3          3.1010    0.3358   -2.2125 C.3       1 MOL        -0.0876
-      4 C4          2.5725    0.5157   -0.7980 C.3       1 MOL        -0.0494
-      5 H1          0.2468   -1.9824   -0.0407 H         1 MOL         0.1105
-      6 H2         -0.0142   -0.3821   -0.9506 H         1 MOL         0.1105
-      7 H3          2.5932   -1.4388    0.2543 H         1 MOL         0.1163
-      8 H4          3.5612    1.2642   -2.5653 H         1 MOL         0.0335
-      9 H5          2.2948    0.0732   -2.9056 H         1 MOL         0.0335
-     10 H6          3.8590   -0.4536   -2.2556 H         1 MOL         0.0335
-     11 H7          1.8542    1.3439   -0.7838 H         1 MOL         0.0449
-     12 H8          3.3978    0.7976   -0.1343 H         1 MOL         0.0449
+      1 C1          0.6567   -1.0574   -0.4308 C.2       1 MOL        -0.2232
+      2 C2          1.9491   -0.7461   -0.2814 C.2       1 MOL        -0.1619
+      3 C3          3.1010    0.3358   -2.2125 C.3       1 MOL        -0.0875
+      4 C4          2.5725    0.5157   -0.7980 C.3       1 MOL        -0.0540
+      5 H1          0.2468   -1.9824   -0.0407 H         1 MOL         0.1102
+      6 H2         -0.0142   -0.3821   -0.9506 H         1 MOL         0.1102
+      7 H3          2.5932   -1.4388    0.2543 H         1 MOL         0.1172
+      8 H4          3.8206   -0.4883   -2.2455 H         1 MOL         0.0343
+      9 H5          3.6070    1.2412   -2.5639 H         1 MOL         0.0343
+     10 H6          2.2909    0.1039   -2.9123 H         1 MOL         0.0343
+     11 H7          1.8542    1.3439   -0.7838 H         1 MOL         0.0431
+     12 H8          3.3978    0.7976   -0.1343 H         1 MOL         0.0431
 @<TRIPOS>BOND
      1    1    2 2
      2    2    4 1
diff --git a/tripos_mol2/mobley_1674094.mol2 b/tripos_mol2/mobley_1674094.mol2
new file mode 100644
index 00000000..40c2bb65
--- /dev/null
+++ b/tripos_mol2/mobley_1674094.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+hex-1-yne
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.7561    2.1241   -2.3553 C.1       1 MOL        -0.1648
+      2 C2          1.5664    1.3722   -1.4388 C.1       1 MOL        -0.1357
+      3 C3         -1.8718   -1.1293    1.1779 C.3       1 MOL        -0.0920
+      4 C4          1.3383    0.4520   -0.3161 C.3       1 MOL        -0.0044
+      5 C5         -0.3928   -0.8182    1.0126 C.3       1 MOL        -0.0827
+      6 C6         -0.1448    0.1090   -0.1772 C.3       1 MOL        -0.0725
+      7 H1          1.9241    2.7913   -3.1681 H         1 MOL         0.1630
+      8 H2         -2.2651   -1.5953    0.2691 H         1 MOL         0.0327
+      9 H3         -2.4459   -0.2166    1.3675 H         1 MOL         0.0327
+     10 H4         -2.0369   -1.8188    2.0120 H         1 MOL         0.0327
+     11 H5          1.9187   -0.4649   -0.4716 H         1 MOL         0.0580
+     12 H6          1.7023    0.9097    0.6112 H         1 MOL         0.0580
+     13 H7         -0.0185   -0.3528    1.9319 H         1 MOL         0.0433
+     14 H8          0.1585   -1.7558    0.8755 H         1 MOL         0.0433
+     15 H9         -0.5029   -0.3697   -1.0978 H         1 MOL         0.0443
+     16 H10        -0.7289    1.0302   -0.0538 H         1 MOL         0.0443
+@<TRIPOS>BOND
+     1    1    2 3
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    6 1
+     6    1    7 1
+     7    3    8 1
+     8    3    9 1
+     9    3   10 1
+    10    4   11 1
+    11    4   12 1
+    12    5   13 1
+    13    5   14 1
+    14    6   15 1
+    15    6   16 1
diff --git a/mol2files_sybyl/mobley_1708457.mol2 b/tripos_mol2/mobley_1708457.mol2
similarity index 54%
rename from mol2files_sybyl/mobley_1708457.mol2
rename to tripos_mol2/mobley_1708457.mol2
index d8211d6f..45e80c7c 100644
--- a/mol2files_sybyl/mobley_1708457.mol2
+++ b/tripos_mol2/mobley_1708457.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-dimethyl_sulfone
+methylsulfonylmethane
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.0616    0.2382    0.0927 C.3       1 MOL        -0.3659
-      2 C2          3.0251    1.5695    1.5420 C.3       1 MOL        -0.3659
+      1 C1          1.0616    0.2382    0.0927 C.3       1 MOL        -0.3706
+      2 C2          3.0251    1.5695    1.5420 C.3       1 MOL        -0.3706
       3 O1          0.9469    0.4790    2.6930 O.2       1 MOL        -0.6555
       4 O2          0.6108    2.5316    1.2629 O.2       1 MOL        -0.6555
-      5 S1          1.2749    1.2694    1.5227 S.o2      1 MOL         1.3531
-      6 H1          0.2518   -0.4651    0.2930 H         1 MOL         0.1150
-      7 H2          0.8133    0.8754   -0.7574 H         1 MOL         0.1150
-      8 H3          1.9955   -0.2956   -0.0892 H         1 MOL         0.1150
-      9 H4          3.1989    2.6115    1.2690 H         1 MOL         0.1150
-     10 H5          3.3975    1.3706    2.5481 H         1 MOL         0.1150
-     11 H6          3.4970    0.9012    0.8202 H         1 MOL         0.1150
+      5 S1          1.2749    1.2694    1.5227 S.o2      1 MOL         1.3549
+      6 H1          0.0017   -0.0023   -0.0034 H         1 MOL         0.1162
+      7 H2          1.4100    0.7877   -0.7831 H         1 MOL         0.1162
+      8 H3          1.6489   -0.6705    0.2329 H         1 MOL         0.1162
+      9 H4          3.2562    2.2043    2.3989 H         1 MOL         0.1162
+     10 H5          3.5380    0.6103    1.6274 H         1 MOL         0.1162
+     11 H6          3.2991    2.0686    0.6114 H         1 MOL         0.1162
 @<TRIPOS>BOND
      1    1    5 1
      2    2    5 1
diff --git a/mol2files_sybyl/mobley_1717215.mol2 b/tripos_mol2/mobley_1717215.mol2
similarity index 63%
rename from mol2files_sybyl/mobley_1717215.mol2
rename to tripos_mol2/mobley_1717215.mol2
index 568b14cc..c5add9b7 100644
--- a/mol2files_sybyl/mobley_1717215.mol2
+++ b/tripos_mol2/mobley_1717215.mol2
@@ -1,18 +1,18 @@
 @<TRIPOS>MOLECULE
-methyl_formate
+methyl formate
     8     7     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.5117   -0.9362   -1.9766 C.2       1 MOL         0.6223
-      2 C2          0.3499   -1.0344    0.0714 C.3       1 MOL         0.1213
-      3 O1          0.5335   -0.5918   -2.6212 O.2       1 MOL        -0.5101
-      4 O2          1.5789   -1.1921   -0.6447 O.3       1 MOL        -0.4383
-      5 H1          2.5112   -1.0903   -2.4120 H         1 MOL         0.0603
-      6 H2          0.4536   -1.4597    1.0726 H         1 MOL         0.0481
-      7 H3         -0.4549   -1.5391   -0.4690 H         1 MOL         0.0481
-      8 H4          0.1199    0.0306    0.1524 H         1 MOL         0.0481
+      1 C1          1.5117   -0.9362   -1.9766 C.2       1 MOL         0.6259
+      2 C2          0.3499   -1.0344    0.0714 C.3       1 MOL         0.1220
+      3 O1          0.5335   -0.5918   -2.6212 O.2       1 MOL        -0.5383
+      4 O2          1.5789   -1.1921   -0.6447 O.3       1 MOL        -0.4470
+      5 H1          2.5112   -1.0903   -2.4120 H         1 MOL         0.0818
+      6 H2          0.5111   -1.2625    1.1278 H         1 MOL         0.0519
+      7 H3         -0.4048   -1.7055   -0.3463 H         1 MOL         0.0519
+      8 H4          0.0106   -0.0006   -0.0282 H         1 MOL         0.0519
 @<TRIPOS>BOND
      1    1    3 2
      2    1    4 1
diff --git a/mol2files_sybyl/mobley_1722522.mol2 b/tripos_mol2/mobley_1722522.mol2
similarity index 66%
rename from mol2files_sybyl/mobley_1722522.mol2
rename to tripos_mol2/mobley_1722522.mol2
index c20dac49..5ff22be0 100644
--- a/mol2files_sybyl/mobley_1722522.mol2
+++ b/tripos_mol2/mobley_1722522.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-ethyl_butanoate
+ethyl butanoate
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.6749   -0.7723    3.1243 C.2       1 MOL         0.6323
-      2 C2         -0.3781   -0.6942    0.7529 C.3       1 MOL        -0.0940
-      3 C3          6.2701   -1.3321    3.5399 C.3       1 MOL        -0.1115
-      4 C4          1.8852   -0.8881    1.8405 C.3       1 MOL        -0.1263
-      5 C5          0.4001   -0.6068    2.0556 C.3       1 MOL        -0.0749
-      6 C6          4.8658   -0.9912    3.9907 C.3       1 MOL         0.1390
-      7 O1          2.2091   -0.4717    4.2148 O.2       1 MOL        -0.5401
-      8 O2          3.9853   -1.0584    2.8643 O.3       1 MOL        -0.4480
-      9 H1         -1.4384   -0.4883    0.9301 H         1 MOL         0.0372
-     10 H2         -0.0074    0.0344    0.0247 H         1 MOL         0.0372
-     11 H3         -0.2951   -1.6932    0.3128 H         1 MOL         0.0372
-     12 H4          6.9704   -1.2895    4.3788 H         1 MOL         0.0468
-     13 H5          6.3024   -2.3356    3.1030 H         1 MOL         0.0468
-     14 H6          6.6058   -0.6362    2.7639 H         1 MOL         0.0468
-     15 H7          2.2964   -0.1716    1.1205 H         1 MOL         0.0763
-     16 H8          2.0160   -1.9032    1.4493 H         1 MOL         0.0763
-     17 H9         -0.0159   -1.3233    2.7741 H         1 MOL         0.0532
-     18 H10         0.2672    0.3908    2.4908 H         1 MOL         0.0532
-     19 H11         4.8309    0.0206    4.4056 H         1 MOL         0.0564
-     20 H12         4.5228   -1.7015    4.7490 H         1 MOL         0.0564
+      1 C1          2.6749   -0.7723    3.1243 C.2       1 MOL         0.6428
+      2 C2         -0.3781   -0.6942    0.7529 C.3       1 MOL        -0.0958
+      3 C3          6.2701   -1.3321    3.5399 C.3       1 MOL        -0.1303
+      4 C4          1.8852   -0.8881    1.8405 C.3       1 MOL        -0.1406
+      5 C5          0.4001   -0.6068    2.0556 C.3       1 MOL        -0.0779
+      6 C6          4.8658   -0.9912    3.9907 C.3       1 MOL         0.1575
+      7 O1          2.2091   -0.4717    4.2148 O.2       1 MOL        -0.5077
+      8 O2          3.9853   -1.0584    2.8643 O.3       1 MOL        -0.4765
+      9 H1          0.0240    0.0152    0.0227 H         1 MOL         0.0369
+     10 H2         -0.3119   -1.6988    0.3229 H         1 MOL         0.0369
+     11 H3         -1.4351   -0.4565    0.9109 H         1 MOL         0.0369
+     12 H4          6.3120   -2.3427    3.1241 H         1 MOL         0.0515
+     13 H5          6.6146   -0.6227    2.7803 H         1 MOL         0.0515
+     14 H6          6.9713   -1.2659    4.3785 H         1 MOL         0.0515
+     15 H7          2.2964   -0.1716    1.1205 H         1 MOL         0.0783
+     16 H8          2.0160   -1.9032    1.4493 H         1 MOL         0.0783
+     17 H9         -0.0159   -1.3233    2.7741 H         1 MOL         0.0555
+     18 H10         0.2672    0.3908    2.4908 H         1 MOL         0.0555
+     19 H11         4.8309    0.0206    4.4056 H         1 MOL         0.0478
+     20 H12         4.5228   -1.7015    4.7490 H         1 MOL         0.0478
 @<TRIPOS>BOND
      1    1    4 1
      2    1    7 2
diff --git a/tripos_mol2/mobley_1723043.mol2 b/tripos_mol2/mobley_1723043.mol2
new file mode 100644
index 00000000..f75966df
--- /dev/null
+++ b/tripos_mol2/mobley_1723043.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,1,2,2,3,3,4,4-octafluorocyclobutane
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0509    0.0921   -1.0772 C.3       1 MOL         0.3451
+      2 C2         -0.5974    0.8996    0.0723 C.3       1 MOL         0.3452
+      3 C3          0.8301   -0.6946    0.0035 C.3       1 MOL         0.3452
+      4 C4         -0.2835   -0.2971    1.0015 C.3       1 MOL         0.3452
+      5 F1          0.8056    0.8051   -1.9415 F         1 MOL        -0.1726
+      6 F2         -0.8072   -0.6442   -1.8201 F         1 MOL        -0.1726
+      7 F3          0.0292    2.0561    0.3895 F         1 MOL        -0.1726
+      8 F4         -1.9069    1.1929   -0.0833 F         1 MOL        -0.1726
+      9 F5          0.9694   -2.0193   -0.2222 F         1 MOL        -0.1726
+     10 F6          2.0615   -0.2135    0.2915 F         1 MOL        -0.1726
+     11 F7         -1.2835   -1.1982    1.1390 F         1 MOL        -0.1726
+     12 F8          0.1319    0.0210    2.2470 F         1 MOL        -0.1726
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    5 1
+     4    1    6 1
+     5    2    4 1
+     6    2    7 1
+     7    2    8 1
+     8    3    4 1
+     9    3    9 1
+    10    3   10 1
+    11    4   11 1
+    12    4   12 1
diff --git a/tripos_mol2/mobley_1728386.mol2 b/tripos_mol2/mobley_1728386.mol2
new file mode 100644
index 00000000..234f5c1e
--- /dev/null
+++ b/tripos_mol2/mobley_1728386.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+benzamide
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1036
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1429
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1429
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0868
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0868
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1388
+      7 C7          1.7551   -1.1006    4.1291 C.2       1 MOL         0.6714
+      8 N1          0.6570   -0.5148    4.7523 N.am      1 MOL        -0.6742
+      9 O1          2.6719   -1.6088    4.7983 O.2       1 MOL        -0.6181
+     10 H1          1.9184   -1.0198   -1.1978 H         1 MOL         0.1381
+     11 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1352
+     12 H3          3.7607   -2.0775    0.0838 H         1 MOL         0.1352
+     13 H4         -0.0814   -0.0344    2.4697 H         1 MOL         0.1451
+     14 H5          3.6911   -2.1179    2.5534 H         1 MOL         0.1451
+     15 H6         -0.0705   -0.0952    4.1836 H         1 MOL         0.3119
+     16 H7          0.5682   -0.4981    5.7631 H         1 MOL         0.3119
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 am
+     9    7    9 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    8   15 1
+    16    8   16 1
diff --git a/mol2files_sybyl/mobley_172879.mol2 b/tripos_mol2/mobley_172879.mol2
old mode 100755
new mode 100644
similarity index 89%
rename from mol2files_sybyl/mobley_172879.mol2
rename to tripos_mol2/mobley_172879.mol2
index 2a58ca20..99a8e2d9
--- a/mol2files_sybyl/mobley_172879.mol2
+++ b/tripos_mol2/mobley_172879.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1278
-      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1274
-      3 C3         -6.9616   -4.1465    1.8755 C.ar      1 MOL        -0.1277
-      4 C4         -6.1071   -5.1433    1.4010 C.ar      1 MOL        -0.1276
-      5 C5         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1164
-      6 C6         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1166
-      7 C7         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1166
-      8 C8         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1168
-      9 C9         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0625
+      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1276
+      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1275
+      3 C3         -6.9616   -4.1465    1.8755 C.ar      1 MOL        -0.1275
+      4 C4         -6.1071   -5.1433    1.4010 C.ar      1 MOL        -0.1275
+      5 C5         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1169
+      6 C6         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1169
+      7 C7         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1169
+      8 C8         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1169
+      9 C9         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0627
      10 C10        -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0627
-     11 C11        -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0625
-     12 C12        -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0630
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2251
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2250
+     11 C11        -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0627
+     12 C12        -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0627
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2242
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2242
      15 H1         -1.5174    1.7703    0.8424 H         1 MOL         0.1393
      16 H2          0.0001   -0.0001    0.0005 H         1 MOL         0.1393
-     17 H3         -7.9656   -4.4034    2.2014 H         1 MOL         0.1392
+     17 H3         -7.9656   -4.4034    2.2014 H         1 MOL         0.1393
      18 H4         -6.4481   -6.1739    1.3584 H         1 MOL         0.1393
-     19 H5         -3.8080    1.1963    1.5874 H         1 MOL         0.1548
-     20 H6         -0.7661   -2.3525   -0.1007 H         1 MOL         0.1548
-     21 H7         -7.1990   -2.0506    2.3025 H         1 MOL         0.1548
-     22 H8         -4.1573   -5.5992    0.6131 H         1 MOL         0.1548
+     19 H5         -3.8080    1.1963    1.5874 H         1 MOL         0.1545
+     20 H6         -0.7661   -2.3525   -0.1007 H         1 MOL         0.1545
+     21 H7         -7.1990   -2.0506    2.3025 H         1 MOL         0.1545
+     22 H8         -4.1573   -5.5992    0.6131 H         1 MOL         0.1545
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    5 ar
diff --git a/tripos_mol2/mobley_1733799.mol2 b/tripos_mol2/mobley_1733799.mol2
new file mode 100644
index 00000000..98f8efa6
--- /dev/null
+++ b/tripos_mol2/mobley_1733799.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+4-bromophenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1871
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1871
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0660
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0660
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.1376
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0650
+      7 O1          3.9732   -2.1907   -0.0492 O.3       1 MOL        -0.4933
+      8 Br1        -0.6964    0.2945    2.8679 Br        1 MOL        -0.0883
+      9 H1          1.9124   -1.0171   -1.1985 H         1 MOL         0.1479
+     10 H2          3.6819   -2.1146    2.5688 H         1 MOL         0.1479
+     11 H3          0.0074   -0.0040   -0.0154 H         1 MOL         0.1487
+     12 H4          1.7820   -1.1035    3.7621 H         1 MOL         0.1487
+     13 H5          4.6076   -2.5609    0.5851 H         1 MOL         0.4221
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
diff --git a/mol2files_sybyl/mobley_1735893.mol2 b/tripos_mol2/mobley_1735893.mol2
similarity index 76%
rename from mol2files_sybyl/mobley_1735893.mol2
rename to tripos_mol2/mobley_1735893.mol2
index 8abc9675..f3629052 100644
--- a/mol2files_sybyl/mobley_1735893.mol2
+++ b/tripos_mol2/mobley_1735893.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-hexanoic_acid
+hexanoic acid
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8843   -2.4290   -4.5140 C.2       1 MOL         0.6342
-      2 C2         -0.0300    2.7185   -1.1894 C.3       1 MOL        -0.0907
-      3 C3          2.1156   -1.2087   -3.6520 C.3       1 MOL        -0.1238
-      4 C4         -0.2814    1.4698   -2.0194 C.3       1 MOL        -0.0767
-      5 C5          0.8037   -0.5226   -3.2726 C.3       1 MOL        -0.0766
-      6 C6          1.0009    0.7710   -2.4773 C.3       1 MOL        -0.0785
-      7 O1          0.7924   -2.8562   -4.8621 O.2       1 MOL        -0.5482
-      8 O2          3.0575   -3.0190   -4.8634 O.3       1 MOL        -0.6131
-      9 H1         -0.9774    3.1135   -0.8087 H         1 MOL         0.0335
-     10 H2          0.6137    2.4978   -0.3322 H         1 MOL         0.0335
-     11 H3          0.4412    3.5067   -1.7836 H         1 MOL         0.0335
-     12 H4          2.6476   -1.5334   -2.7518 H         1 MOL         0.0785
-     13 H5          2.7463   -0.5095   -4.2121 H         1 MOL         0.0785
-     14 H6         -0.8618    0.7615   -1.4157 H         1 MOL         0.0388
-     15 H7         -0.9071    1.7233   -2.8822 H         1 MOL         0.0388
-     16 H8          0.1670   -1.2178   -2.7125 H         1 MOL         0.0555
-     17 H9          0.2474   -0.2779   -4.1867 H         1 MOL         0.0555
-     18 H10         1.5846    1.4685   -3.0911 H         1 MOL         0.0421
-     19 H11         1.6127    0.5544   -1.5928 H         1 MOL         0.0421
-     20 H12         2.9670   -3.8213   -5.4212 H         1 MOL         0.4431
+      1 C1          1.8843   -2.4290   -4.5140 C.2       1 MOL         0.6370
+      2 C2         -0.0300    2.7185   -1.1894 C.3       1 MOL        -0.0932
+      3 C3          2.1156   -1.2087   -3.6520 C.3       1 MOL        -0.1262
+      4 C4         -0.2814    1.4698   -2.0194 C.3       1 MOL        -0.0775
+      5 C5          0.8037   -0.5226   -3.2726 C.3       1 MOL        -0.0729
+      6 C6          1.0009    0.7710   -2.4773 C.3       1 MOL        -0.0851
+      7 O1          0.7924   -2.8562   -4.8621 O.2       1 MOL        -0.5502
+      8 O2          3.0575   -3.0190   -4.8634 O.3       1 MOL        -0.6118
+      9 H1          0.5490    3.4445   -1.7691 H         1 MOL         0.0344
+     10 H2         -0.9721    3.1927   -0.8972 H         1 MOL         0.0344
+     11 H3          0.5394    2.4900   -0.2838 H         1 MOL         0.0344
+     12 H4          2.6476   -1.5334   -2.7518 H         1 MOL         0.0777
+     13 H5          2.7463   -0.5095   -4.2121 H         1 MOL         0.0777
+     14 H6         -0.8618    0.7615   -1.4157 H         1 MOL         0.0402
+     15 H7         -0.9071    1.7233   -2.8822 H         1 MOL         0.0402
+     16 H8          0.1670   -1.2178   -2.7125 H         1 MOL         0.0548
+     17 H9          0.2474   -0.2779   -4.1867 H         1 MOL         0.0548
+     18 H10         1.5846    1.4685   -3.0911 H         1 MOL         0.0448
+     19 H11         1.6127    0.5544   -1.5928 H         1 MOL         0.0448
+     20 H12         2.9670   -3.8213   -5.4212 H         1 MOL         0.4419
 @<TRIPOS>BOND
      1    1    3 1
      2    1    7 2
diff --git a/tripos_mol2/mobley_1743409.mol2 b/tripos_mol2/mobley_1743409.mol2
new file mode 100644
index 00000000..0fd20ce5
--- /dev/null
+++ b/tripos_mol2/mobley_1743409.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+diethyl butanedioate
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.9808   -0.7660    1.6139 C.2       1 MOL         0.6348
+      2 C2         -4.2452   -0.8320    4.7671 C.2       1 MOL         0.6349
+      3 C3         -1.1717    0.8163   -1.5884 C.3       1 MOL        -0.1004
+      4 C4         -4.9353   -2.2758    8.0615 C.3       1 MOL        -0.1004
+      5 C5         -3.1260   -0.4056    2.5360 C.3       1 MOL        -0.1267
+      6 C6         -3.1241   -1.2208    3.8272 C.3       1 MOL        -0.1267
+      7 C7         -0.9943   -0.1681   -0.4521 C.3       1 MOL         0.1393
+      8 C8         -5.1664   -1.3535    6.8834 C.3       1 MOL         0.1393
+      9 O1         -1.1642   -1.6545    1.8142 O.2       1 MOL        -0.5367
+     10 O2         -5.0905    0.0235    4.5440 O.2       1 MOL        -0.5367
+     11 O3         -2.0171    0.0568    0.5234 O.3       1 MOL        -0.4454
+     12 O4         -4.1607   -1.5988    5.8950 O.3       1 MOL        -0.4454
+     13 H1         -2.1459    0.6870   -2.0681 H         1 MOL         0.0487
+     14 H2         -1.0910    1.8455   -1.2237 H         1 MOL         0.0487
+     15 H3         -0.3871    0.6828   -2.3406 H         1 MOL         0.0487
+     16 H4         -4.9959   -3.3236    7.7545 H         1 MOL         0.0487
+     17 H5         -3.9516   -2.0942    8.5067 H         1 MOL         0.0487
+     18 H6         -5.6779   -2.0938    8.8454 H         1 MOL         0.0487
+     19 H7         -4.0682   -0.5319    1.9917 H         1 MOL         0.0935
+     20 H8         -3.0082    0.6529    2.7965 H         1 MOL         0.0935
+     21 H9         -2.1817   -1.0297    4.3540 H         1 MOL         0.0935
+     22 H10        -3.1987   -2.2931    3.6162 H         1 MOL         0.0935
+     23 H11        -0.0181   -0.0335    0.0233 H         1 MOL         0.0509
+     24 H12        -1.0760   -1.1959   -0.8181 H         1 MOL         0.0509
+     25 H13        -5.1044   -0.3073    7.1973 H         1 MOL         0.0509
+     26 H14        -6.1493   -1.5369    6.4393 H         1 MOL         0.0509
+@<TRIPOS>BOND
+     1    1    5 1
+     2    1    9 2
+     3    1   11 1
+     4    2    6 1
+     5    2   10 2
+     6    2   12 1
+     7    3    7 1
+     8    4    8 1
+     9    5    6 1
+    10    7   11 1
+    11    8   12 1
+    12    3   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    6   22 1
+    22    7   23 1
+    23    7   24 1
+    24    8   25 1
+    25    8   26 1
diff --git a/tripos_mol2/mobley_1755375.mol2 b/tripos_mol2/mobley_1755375.mol2
new file mode 100644
index 00000000..f4510c6f
--- /dev/null
+++ b/tripos_mol2/mobley_1755375.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+2,6-dimethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1566
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1029
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1029
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1253
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1253
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1228
+      7 C7         -0.3995    0.1347    2.6576 C.3       1 MOL        -0.0489
+      8 C8          3.9970   -2.2931    2.7555 C.3       1 MOL        -0.0489
+      9 O1          1.7585   -1.0981    4.0388 O.3       1 MOL        -0.5013
+     10 H1          1.9183   -1.0200   -1.1979 H         1 MOL         0.1325
+     11 H2          0.0045   -0.0021   -0.0092 H         1 MOL         0.1323
+     12 H3          3.7571   -2.0747    0.0745 H         1 MOL         0.1323
+     13 H4         -1.1918   -0.6079    2.8075 H         1 MOL         0.0455
+     14 H5         -0.1053    0.5342    3.6360 H         1 MOL         0.0455
+     15 H6         -0.8106    0.9729    2.0812 H         1 MOL         0.0455
+     16 H7          4.7780   -1.5562    2.9761 H         1 MOL         0.0455
+     17 H8          3.6437   -2.7217    3.7015 H         1 MOL         0.0455
+     18 H9          4.4432   -3.1139    2.1803 H         1 MOL         0.0455
+     19 H10         2.5449   -1.5434    4.3900 H         1 MOL         0.4193
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/tripos_mol2/mobley_1760914.mol2 b/tripos_mol2/mobley_1760914.mol2
new file mode 100644
index 00000000..18c9ac22
--- /dev/null
+++ b/tripos_mol2/mobley_1760914.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+1-chloro-2-methyl-benzene
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1250
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1277
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1256
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1213
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0661
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0158
+      7 C7          4.0088   -2.2968    2.7371 C.3       1 MOL        -0.0584
+      8 Cl1         1.7121   -1.0858    4.3995 Cl        1 MOL        -0.0986
+      9 H1          1.9178   -1.0205   -1.1981 H         1 MOL         0.1351
+     10 H2         -0.0004   -0.0013   -0.0004 H         1 MOL         0.1361
+     11 H3          3.7566   -2.0751    0.0735 H         1 MOL         0.1360
+     12 H4         -0.0843   -0.0341    2.4647 H         1 MOL         0.1461
+     13 H5          4.7903   -1.5594    2.9521 H         1 MOL         0.0512
+     14 H6          3.6675   -2.7322    3.6839 H         1 MOL         0.0512
+     15 H7          4.4480   -3.1121    2.1497 H         1 MOL         0.0512
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
diff --git a/tripos_mol2/mobley_1770205.mol2 b/tripos_mol2/mobley_1770205.mol2
new file mode 100644
index 00000000..1b30ed49
--- /dev/null
+++ b/tripos_mol2/mobley_1770205.mol2
@@ -0,0 +1,71 @@
+@<TRIPOS>MOLECULE
+3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
+   31    32     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.2263   -1.7584    0.8987 C.ar      1 MOL        -0.1286
+      2 C2         -0.0961   -1.1217    0.3904 C.ar      1 MOL        -0.1003
+      3 C3         -1.3113   -3.1488    0.8712 C.ar      1 MOL        -0.0640
+      4 C4          0.9496   -1.8766   -0.1453 C.ar      1 MOL        -0.0913
+      5 C5         -0.2563   -3.8911    0.3317 C.ar      1 MOL        -0.1621
+      6 C6          0.8778   -3.2744   -0.1790 C.ar      1 MOL         0.1077
+      7 C7         -0.2932   -5.3525    0.2785 C.2       1 MOL         0.6978
+      8 C8         -1.6761   -5.3463   -2.9696 C.3       1 MOL         0.1156
+      9 C9         -1.9015  -10.0132   -0.7914 C.3       1 MOL         0.1156
+     10 C10         0.9418   -7.3868   -0.4101 C.3       1 MOL         0.3548
+     11 N1          1.9469   -3.9938   -0.7225 N.2       1 MOL        -0.2224
+     12 N2          1.8999   -5.2419   -0.7613 N.2       1 MOL         0.0167
+     13 N3          0.8269   -5.9437   -0.2847 N.am      1 MOL        -0.2675
+     14 O1         -1.2714   -5.9507    0.7160 O.2       1 MOL        -0.5930
+     15 O2         -1.9757   -6.3918   -2.0597 O.3       1 MOL        -0.4737
+     16 O3         -2.0836   -8.6252   -1.0172 O.3       1 MOL        -0.4737
+     17 P1         -1.4576   -7.9153   -2.3509 P.3       1 MOL         0.8824
+     18 S1         -2.2139   -8.6545   -4.0036 S.2       1 MOL        -0.5074
+     19 S2          0.6566   -7.9032   -2.1137 S.3       1 MOL        -0.4608
+     20 H1         -2.0396   -1.1717    1.3154 H         1 MOL         0.1474
+     21 H2         -0.0276   -0.0379    0.4106 H         1 MOL         0.1431
+     22 H3         -2.1978   -3.6330    1.2705 H         1 MOL         0.1641
+     23 H4          1.8252   -1.3646   -0.5378 H         1 MOL         0.1623
+     24 H5         -2.1048   -4.4100   -2.6039 H         1 MOL         0.0712
+     25 H6         -2.0878   -5.5885   -3.9526 H         1 MOL         0.0712
+     26 H7         -0.5913   -5.2422   -3.0466 H         1 MOL         0.0712
+     27 H8         -2.3891  -10.2980    0.1441 H         1 MOL         0.0712
+     28 H9         -0.8332  -10.2380   -0.7410 H         1 MOL         0.0712
+     29 H10        -2.3504  -10.5697   -1.6176 H         1 MOL         0.0712
+     30 H11         1.9448   -7.6776   -0.0885 H         1 MOL         0.1050
+     31 H12         0.2039   -7.8457    0.2527 H         1 MOL         0.1050
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6   11 1
+     9    7   13 am
+    10    7   14 2
+    11    8   15 1
+    12    9   16 1
+    13   10   13 1
+    14   10   19 1
+    15   11   12 2
+    16   12   13 1
+    17   15   17 1
+    18   16   17 1
+    19   17   18 2
+    20   17   19 1
+    21    1   20 1
+    22    2   21 1
+    23    3   22 1
+    24    4   23 1
+    25    8   24 1
+    26    8   25 1
+    27    8   26 1
+    28    9   27 1
+    29    9   28 1
+    30    9   29 1
+    31   10   30 1
+    32   10   31 1
diff --git a/tripos_mol2/mobley_1781152.mol2 b/tripos_mol2/mobley_1781152.mol2
new file mode 100644
index 00000000..220323c6
--- /dev/null
+++ b/tripos_mol2/mobley_1781152.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+methyl 2,2-dimethylpropanoate
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.9196   -1.5216    1.0965 C.2       1 MOL         0.6334
+      2 C2          0.7043   -0.4120    0.7314 C.3       1 MOL        -0.0882
+      3 C3          2.5939    0.0304   -0.8446 C.3       1 MOL        -0.0882
+      4 C4          1.4943   -2.2146   -0.8431 C.3       1 MOL        -0.0882
+      5 C5          3.1760   -2.9928    2.9354 C.3       1 MOL         0.1259
+      6 C6          1.9238   -1.0345    0.0387 C.3       1 MOL        -0.0878
+      7 O1          4.0726   -1.1204    1.1996 O.2       1 MOL        -0.5400
+      8 O2          2.3401   -2.4606    1.9028 O.3       1 MOL        -0.4403
+      9 H1         -0.0259   -0.0543   -0.0037 H         1 MOL         0.0473
+     10 H2          0.2030   -1.1386    1.3806 H         1 MOL         0.0473
+     11 H3          0.9864    0.4459    1.3521 H         1 MOL         0.0473
+     12 H4          1.9052    0.3998   -1.6133 H         1 MOL         0.0473
+     13 H5          3.4772   -0.3724   -1.3528 H         1 MOL         0.0473
+     14 H6          2.9146    0.8944   -0.2510 H         1 MOL         0.0473
+     15 H7          0.7799   -1.9043   -1.6140 H         1 MOL         0.0473
+     16 H8          2.3547   -2.6633   -1.3520 H         1 MOL         0.0473
+     17 H9          1.0088   -2.9955   -0.2464 H         1 MOL         0.0473
+     18 H10         2.6152   -3.7297    3.5157 H         1 MOL         0.0491
+     19 H11         3.5143   -2.1821    3.5856 H         1 MOL         0.0491
+     20 H12         4.0426   -3.4758    2.4777 H         1 MOL         0.0491
+@<TRIPOS>BOND
+     1    1    6 1
+     2    1    7 2
+     3    1    8 1
+     4    2    6 1
+     5    3    6 1
+     6    4    6 1
+     7    5    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    5   20 1
diff --git a/tripos_mol2/mobley_1792062.mol2 b/tripos_mol2/mobley_1792062.mol2
new file mode 100644
index 00000000..6933c395
--- /dev/null
+++ b/tripos_mol2/mobley_1792062.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+1,2-dibromoethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2477    0.5488    0.4548 C.3       1 MOL        -0.0147
+      2 C2          0.2477   -0.5489   -0.4546 C.3       1 MOL        -0.0146
+      3 Br1        -1.3643   -0.2200    1.8507 Br        1 MOL        -0.1620
+      4 Br2         1.3190    0.2258   -1.8828 Br        1 MOL        -0.1620
+      5 H1          0.5696    1.0714    0.9604 H         1 MOL         0.0883
+      6 H2         -0.8665    1.2801   -0.0735 H         1 MOL         0.0883
+      7 H3         -0.5707   -1.0914   -0.9368 H         1 MOL         0.0883
+      8 H4          0.8915   -1.2631    0.0668 H         1 MOL         0.0883
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
diff --git a/mol2files_sybyl/mobley_1800170.mol2 b/tripos_mol2/mobley_1800170.mol2
similarity index 60%
rename from mol2files_sybyl/mobley_1800170.mol2
rename to tripos_mol2/mobley_1800170.mol2
index 735519c6..b579f298 100644
--- a/mol2files_sybyl/mobley_1800170.mol2
+++ b/tripos_mol2/mobley_1800170.mol2
@@ -5,15 +5,15 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.4412   -0.3496    0.9395 C.3       1 MOL        -0.0849
-      2 C2          1.8518   -0.8681    0.7340 C.3       1 MOL         0.0154
-      3 S1          2.9258    0.4446    0.0921 S.3       1 MOL        -0.3842
-      4 H1          0.4164    0.4722    1.6632 H         1 MOL         0.0473
-      5 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0473
-      6 H3         -0.1973   -1.1505    1.3271 H         1 MOL         0.0473
-      7 H4          1.8501   -1.7008    0.0240 H         1 MOL         0.0569
-      8 H5          2.2645   -1.2294    1.6807 H         1 MOL         0.0569
-      9 H6          3.5904   -0.3266   -0.7793 H         1 MOL         0.1981
+      1 C1          0.4412   -0.3496    0.9395 C.3       1 MOL        -0.0992
+      2 C2          1.8518   -0.8681    0.7340 C.3       1 MOL         0.0071
+      3 S1          2.9258    0.4446    0.0921 S.3       1 MOL        -0.3830
+      4 H1          0.4191    0.4857    1.6477 H         1 MOL         0.0433
+      5 H2         -0.0075   -0.0190   -0.0033 H         1 MOL         0.0433
+      6 H3         -0.1923   -1.1447    1.3466 H         1 MOL         0.0433
+      7 H4          1.8501   -1.7008    0.0240 H         1 MOL         0.0722
+      8 H5          2.2645   -1.2294    1.6807 H         1 MOL         0.0722
+      9 H6          2.2273    0.6661   -1.0299 H         1 MOL         0.2007
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_1803862.mol2 b/tripos_mol2/mobley_1803862.mol2
new file mode 100644
index 00000000..3669fef0
--- /dev/null
+++ b/tripos_mol2/mobley_1803862.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+2-methylbutane
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2303   -0.8989   -0.6919 C.3       1 MOL        -0.0915
+      2 C2          2.6687   -1.6484   -1.3707 C.3       1 MOL        -0.0900
+      3 C3          2.5201   -0.0904   -3.3235 C.3       1 MOL        -0.0900
+      4 C4          0.4312   -0.6227   -2.0345 C.3       1 MOL        -0.0766
+      5 C5          1.9539   -0.4226   -1.9410 C.3       1 MOL        -0.0666
+      6 H1         -0.0096   -0.0869    0.0086 H         1 MOL         0.0325
+      7 H2          0.1395   -1.8322   -0.2555 H         1 MOL         0.0325
+      8 H3         -1.3179   -0.9661   -0.7858 H         1 MOL         0.0325
+      9 H4          2.4988   -2.5328   -1.9939 H         1 MOL         0.0329
+     10 H5          2.3250   -1.8742   -0.3567 H         1 MOL         0.0329
+     11 H6          3.7492   -1.4768   -1.3156 H         1 MOL         0.0329
+     12 H7          2.3476   -0.9086   -4.0310 H         1 MOL         0.0329
+     13 H8          3.5990    0.0895   -3.2696 H         1 MOL         0.0329
+     14 H9          2.0524    0.8131   -3.7291 H         1 MOL         0.0329
+     15 H10         0.2003   -1.4445   -2.7233 H         1 MOL         0.0371
+     16 H11        -0.0236    0.2810   -2.4589 H         1 MOL         0.0371
+     17 H12         2.1567    0.4305   -1.2810 H         1 MOL         0.0456
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    5 1
+     3    3    5 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
diff --git a/tripos_mol2/mobley_1821184.mol2 b/tripos_mol2/mobley_1821184.mol2
new file mode 100644
index 00000000..2efa4ac7
--- /dev/null
+++ b/tripos_mol2/mobley_1821184.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+3-methyl-1H-indole
+   19    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.7036    1.3640    1.5041 C.ar      1 MOL        -0.1597
+      2 C2         -0.7671    0.1975    0.7446 C.ar      1 MOL        -0.1114
+      3 C3         -1.6773    1.6439    2.4698 C.ar      1 MOL        -0.0812
+      4 C4         -1.8022   -0.7245    0.9247 C.ar      1 MOL        -0.1476
+      5 C5         -4.5471   -0.4724    3.2738 C.2       1 MOL        -0.0014
+      6 C6         -2.7304    0.7292    2.6692 C.ar      1 MOL        -0.0896
+      7 C7         -3.8586    0.6897    3.5356 C.2       1 MOL        -0.1326
+      8 C8         -2.7685   -0.4315    1.8936 C.ar      1 MOL         0.0803
+      9 C9         -4.2341    1.7076    4.5379 C.3       1 MOL        -0.0247
+     10 N1         -3.8818   -1.1421    2.2822 N.pl3     1 MOL        -0.5855
+     11 H1          0.1112    2.0654    1.3462 H         1 MOL         0.1282
+     12 H2         -0.0003    0.0001   -0.0001 H         1 MOL         0.1285
+     13 H3         -1.6132    2.5572    3.0545 H         1 MOL         0.1323
+     14 H4         -1.8514   -1.6318    0.3322 H         1 MOL         0.1298
+     15 H5         -5.4494   -0.8842    3.7045 H         1 MOL         0.1641
+     16 H6         -3.7750    1.4893    5.5156 H         1 MOL         0.0395
+     17 H7         -3.9174    2.7202    4.2366 H         1 MOL         0.0395
+     18 H8         -5.3263    1.7599    4.6838 H         1 MOL         0.0395
+     19 H9         -4.1662   -2.0297    1.8914 H         1 MOL         0.4521
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    6 ar
+     5    4    8 ar
+     6    5    7 2
+     7    5   10 1
+     8    6    7 1
+     9    6    8 ar
+    10    7    9 1
+    11    8   10 1
+    12    1   11 1
+    13    2   12 1
+    14    3   13 1
+    15    4   14 1
+    16    5   15 1
+    17    9   16 1
+    18    9   17 1
+    19    9   18 1
+    20   10   19 1
diff --git a/tripos_mol2/mobley_1827204.mol2 b/tripos_mol2/mobley_1827204.mol2
new file mode 100644
index 00000000..ecee8771
--- /dev/null
+++ b/tripos_mol2/mobley_1827204.mol2
@@ -0,0 +1,45 @@
+@<TRIPOS>MOLECULE
+hexanal
+   19    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6191    1.6296   -3.0990 C.2       1 MOL         0.5632
+      2 C2         -0.6354   -0.8386    2.6565 C.3       1 MOL        -0.0926
+      3 C3          0.0906    0.5807   -2.1481 C.3       1 MOL        -0.1988
+      4 C4         -0.0529    0.2129    1.7256 C.3       1 MOL        -0.0801
+      5 C5          0.3053    0.9146   -0.6744 C.3       1 MOL        -0.0754
+      6 C6         -0.3082   -0.1341    0.2585 C.3       1 MOL        -0.0785
+      7 O1          1.2316    2.6372   -2.7629 O.2       1 MOL        -0.5241
+      8 H1          0.3964    1.4431   -4.1638 H         1 MOL        -0.0104
+      9 H2         -1.7130   -0.9360    2.4913 H         1 MOL         0.0330
+     10 H3         -0.4756   -0.5662    3.7046 H         1 MOL         0.0330
+     11 H4         -0.1752   -1.8162    2.4810 H         1 MOL         0.0330
+     12 H5          0.5595   -0.3758   -2.4022 H         1 MOL         0.0659
+     13 H6         -0.9830    0.4907   -2.3481 H         1 MOL         0.0659
+     14 H7          1.0251    0.2952    1.9063 H         1 MOL         0.0410
+     15 H8         -0.4969    1.1869    1.9611 H         1 MOL         0.0410
+     16 H9          1.3756    1.0229   -0.4613 H         1 MOL         0.0539
+     17 H10        -0.1612    1.8856   -0.4678 H         1 MOL         0.0539
+     18 H11        -1.3886   -0.1955    0.0797 H         1 MOL         0.0381
+     19 H12         0.1099   -1.1237    0.0415 H         1 MOL         0.0381
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    7 2
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    5   17 1
+    17    6   18 1
+    18    6   19 1
diff --git a/tripos_mol2/mobley_1838110.mol2 b/tripos_mol2/mobley_1838110.mol2
new file mode 100644
index 00000000..e4944bf3
--- /dev/null
+++ b/tripos_mol2/mobley_1838110.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+1,1,2-trichloro-1,2,2-trifluoro-ethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7264   -0.0219    0.2801 C.3       1 MOL         0.4952
+      2 C2         -0.6579   -0.0548   -0.3579 C.3       1 MOL         0.3407
+      3 F1          1.1048   -1.2900    0.5933 F         1 MOL        -0.1827
+      4 F2          1.6296    0.4236   -0.6339 F         1 MOL        -0.1827
+      5 F3         -0.5724   -0.8215   -1.4830 F         1 MOL        -0.1572
+      6 Cl1         0.8355    0.9881    1.7370 Cl        1 MOL        -0.1258
+      7 Cl2        -1.2017    1.5702   -0.8479 Cl        1 MOL        -0.0938
+      8 Cl3        -1.8667   -0.8018    0.7179 Cl        1 MOL        -0.0938
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    6 1
+     5    2    5 1
+     6    2    7 1
+     7    2    8 1
diff --git a/tripos_mol2/mobley_1849020.mol2 b/tripos_mol2/mobley_1849020.mol2
new file mode 100644
index 00000000..0a76d7d0
--- /dev/null
+++ b/tripos_mol2/mobley_1849020.mol2
@@ -0,0 +1,76 @@
+@<TRIPOS>MOLECULE
+(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane
+   34    34     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.4061   -3.8626    5.2406 C.ar      1 MOL        -0.0844
+      2 C2          2.0647   -3.0494    7.4898 C.ar      1 MOL        -0.0844
+      3 C3          3.4781   -4.6374    5.6834 C.ar      1 MOL        -0.1318
+      4 C4          3.1367   -3.8242    7.9327 C.ar      1 MOL        -0.1318
+      5 C5          1.6994   -3.0685    6.1438 C.ar      1 MOL        -0.0458
+      6 C6          3.8434   -4.6182    7.0295 C.ar      1 MOL         0.0363
+      7 C7          2.1930   -0.5031   -0.4611 C.3       1 MOL        -0.0963
+      8 C8         -1.1501   -6.3340    1.5085 C.3       1 MOL        -0.0963
+      9 C9          0.7808   -0.6245    0.0705 C.3       1 MOL         0.1338
+     10 C10        -1.6796   -4.9159    1.5201 C.3       1 MOL         0.1338
+     11 C11         0.3132   -2.4840    3.8033 C.3       1 MOL         0.1443
+     12 O1          0.5066   -1.9883    0.3457 O.3       1 MOL        -0.4784
+     13 O2         -0.6713   -4.0425    1.0396 O.3       1 MOL        -0.4784
+     14 P1         -0.9515   -2.4349    0.9358 P.3       1 MOL         0.8432
+     15 S1         -2.4089   -2.0114   -0.3077 S.2       1 MOL        -0.4958
+     16 S2          0.3254   -2.0745    5.5759 S.3       1 MOL        -0.1258
+     17 S3         -1.0646   -1.6987    2.9278 S.3       1 MOL        -0.3466
+     18 Cl1         5.1640   -5.5764    7.5763 Cl        1 MOL        -0.0858
+     19 H1          2.1361   -3.8908    4.1877 H         1 MOL         0.1478
+     20 H2          1.5257   -2.4372    8.2089 H         1 MOL         0.1478
+     21 H3          4.0198   -5.2516    4.9686 H         1 MOL         0.1515
+     22 H4          3.4102   -3.7995    8.9845 H         1 MOL         0.1515
+     23 H5          2.9188   -0.8637    0.2732 H         1 MOL         0.0570
+     24 H6          2.3086   -1.0793   -1.3849 H         1 MOL         0.0570
+     25 H7          2.4252    0.5390   -0.7049 H         1 MOL         0.0570
+     26 H8         -0.8771   -6.6404    0.4949 H         1 MOL         0.0570
+     27 H9         -0.2699   -6.4228    2.1538 H         1 MOL         0.0570
+     28 H10        -1.9012   -7.0295    1.8975 H         1 MOL         0.0570
+     29 H11         0.0601   -0.2623   -0.6686 H         1 MOL         0.0661
+     30 H12         0.6673   -0.0489    0.9940 H         1 MOL         0.0661
+     31 H13        -1.9507   -4.6158    2.5367 H         1 MOL         0.0661
+     32 H14        -2.5584   -4.8288    0.8743 H         1 MOL         0.0661
+     33 H15         1.2608   -2.2112    3.3324 H         1 MOL         0.0926
+     34 H16         0.2013   -3.5678    3.7102 H         1 MOL         0.0926
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5   16 1
+     8    6   18 1
+     9    7    9 1
+    10    8   10 1
+    11    9   12 1
+    12   10   13 1
+    13   11   16 1
+    14   11   17 1
+    15   12   14 1
+    16   13   14 1
+    17   14   15 2
+    18   14   17 1
+    19    1   19 1
+    20    2   20 1
+    21    3   21 1
+    22    4   22 1
+    23    7   23 1
+    24    7   24 1
+    25    7   25 1
+    26    8   26 1
+    27    8   27 1
+    28    8   28 1
+    29    9   29 1
+    30    9   30 1
+    31   10   31 1
+    32   10   32 1
+    33   11   33 1
+    34   11   34 1
diff --git a/tripos_mol2/mobley_1855337.mol2 b/tripos_mol2/mobley_1855337.mol2
new file mode 100644
index 00000000..997cf2bf
--- /dev/null
+++ b/tripos_mol2/mobley_1855337.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,2,3,5-tetrachlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1162
+      2 C2          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1162
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0292
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0309
+      5 C5          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0309
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0142
+      7 Cl1        -0.4712    0.2710   -0.3283 Cl        1 MOL        -0.0681
+      8 Cl2         4.2254   -2.3206   -0.2963 Cl        1 MOL        -0.0530
+      9 Cl3         1.6768   -1.0665    4.4018 Cl        1 MOL        -0.0530
+     10 Cl4         4.1688   -2.3927    2.8998 Cl        1 MOL        -0.0373
+     11 H1          1.9152   -1.0182   -1.2001 H         1 MOL         0.1693
+     12 H2         -0.0790   -0.0359    2.4772 H         1 MOL         0.1693
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    3 ar
+     4    2    5 ar
+     5    3    7 1
+     6    4    6 ar
+     7    4    8 1
+     8    5    6 ar
+     9    5    9 1
+    10    6   10 1
+    11    1   11 1
+    12    2   12 1
diff --git a/tripos_mol2/mobley_1857976.mol2 b/tripos_mol2/mobley_1857976.mol2
new file mode 100644
index 00000000..b17d1e67
--- /dev/null
+++ b/tripos_mol2/mobley_1857976.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+1,2-dichloroethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.4803    0.4213    0.4301 C.3       1 MOL         0.0214
+      2 C2         -0.5454   -0.5059   -0.1994 C.3       1 MOL         0.0214
+      3 Cl1         1.9125    0.6263   -0.6070 Cl        1 MOL        -0.1813
+      4 Cl2        -1.1473    0.1277   -1.7502 Cl        1 MOL        -0.1813
+      5 H1          0.0600    1.4124    0.6275 H         1 MOL         0.0799
+      6 H2          0.8293    0.0039    1.3793 H         1 MOL         0.0799
+      7 H3         -1.4110   -0.6105    0.4615 H         1 MOL         0.0799
+      8 H4         -0.1309   -1.5028   -0.3786 H         1 MOL         0.0799
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
diff --git a/tripos_mol2/mobley_1858644.mol2 b/tripos_mol2/mobley_1858644.mol2
new file mode 100644
index 00000000..8d571003
--- /dev/null
+++ b/tripos_mol2/mobley_1858644.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+2-phenylethanol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1305
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1290
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1290
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1257
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1257
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0821
+      7 C7          1.7548   -1.1014    4.1663 C.3       1 MOL        -0.0419
+      8 C8          2.4156    0.1206    4.8075 C.3       1 MOL         0.1351
+      9 O1          1.7305    1.3000    4.4057 O.3       1 MOL        -0.6037
+     10 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1307
+     11 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1314
+     12 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1314
+     13 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1320
+     14 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1320
+     15 H6          0.7115   -1.1700    4.5119 H         1 MOL         0.0623
+     16 H7          2.2598   -2.0066    4.5369 H         1 MOL         0.0623
+     17 H8          2.3545    0.0528    5.8985 H         1 MOL         0.0248
+     18 H9          3.4682    0.2079    4.5186 H         1 MOL         0.0248
+     19 H10         2.1819    2.0451    4.8340 H         1 MOL         0.4007
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 1
+     9    8    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/tripos_mol2/mobley_186894.mol2 b/tripos_mol2/mobley_186894.mol2
new file mode 100644
index 00000000..46dfa03e
--- /dev/null
+++ b/tripos_mol2/mobley_186894.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+propane-1-thiol
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1575   -0.4974    0.9622 C.3       1 MOL        -0.0929
+      2 C2          1.6397   -0.5220    1.3061 C.3       1 MOL        -0.0726
+      3 C3          1.8811   -1.2098    2.6451 C.3       1 MOL         0.0092
+      4 S1          3.6533   -1.2345    3.0372 S.3       1 MOL        -0.3819
+      5 H1         -0.2533   -1.5114    0.9245 H         1 MOL         0.0362
+      6 H2         -0.3977    0.0661    1.7186 H         1 MOL         0.0362
+      7 H3         -0.0120   -0.0211   -0.0088 H         1 MOL         0.0362
+      8 H4          2.0115    0.5095    1.3338 H         1 MOL         0.0564
+      9 H5          2.1779   -1.0441    0.5058 H         1 MOL         0.0564
+     10 H6          1.3554   -0.6852    3.4494 H         1 MOL         0.0581
+     11 H7          1.5173   -2.2420    2.6204 H         1 MOL         0.0581
+     12 H8          3.5305   -1.8714    4.2096 H         1 MOL         0.2007
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
+    11    4   12 1
diff --git a/tripos_mol2/mobley_1873346.mol2 b/tripos_mol2/mobley_1873346.mol2
new file mode 100644
index 00000000..e03f7386
--- /dev/null
+++ b/tripos_mol2/mobley_1873346.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+toluene
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1351
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1267
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1267
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1307
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1307
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0774
+      7 C7          1.7548   -1.1014    4.1663 C.3       1 MOL        -0.0542
+      8 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1293
+      9 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1301
+     10 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1301
+     11 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1301
+     12 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1301
+     13 H6          1.2467   -2.0071    4.5193 H         1 MOL         0.0440
+     14 H7          2.7647   -1.0791    4.5957 H         1 MOL         0.0440
+     15 H8          1.2221   -0.2269    4.5621 H         1 MOL         0.0440
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
diff --git a/tripos_mol2/mobley_1875719.mol2 b/tripos_mol2/mobley_1875719.mol2
new file mode 100644
index 00000000..5a4028bc
--- /dev/null
+++ b/tripos_mol2/mobley_1875719.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+pentan-3-one
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.3713    0.3190   -1.4483 C.2       1 MOL         0.5585
+      2 C2          0.1198    0.0446   -1.1087 C.3       1 MOL        -0.0872
+      3 C3         -4.8794    0.4930   -1.7249 C.3       1 MOL        -0.0872
+      4 C4         -0.9876    0.8895   -1.7119 C.3       1 MOL        -0.1810
+      5 C5         -3.5272    1.1011   -2.0503 C.3       1 MOL        -0.1810
+      6 O1         -2.5441   -0.7069   -0.7921 O.2       1 MOL        -0.5286
+      7 H1          0.0939   -0.9687   -1.5213 H         1 MOL         0.0432
+      8 H2          1.1037    0.4758   -1.3215 H         1 MOL         0.0432
+      9 H3          0.0127   -0.0259   -0.0211 H         1 MOL         0.0432
+     10 H4         -5.0430    0.4523   -0.6429 H         1 MOL         0.0432
+     11 H5         -4.9546   -0.5281   -2.1137 H         1 MOL         0.0432
+     12 H6         -5.6821    1.0886   -2.1703 H         1 MOL         0.0432
+     13 H7         -0.9486    1.8990   -1.2896 H         1 MOL         0.0618
+     14 H8         -0.8469    0.9568   -2.7957 H         1 MOL         0.0618
+     15 H9         -3.3911    1.1290   -3.1363 H         1 MOL         0.0618
+     16 H10        -3.4843    2.1249   -1.6643 H         1 MOL         0.0618
+@<TRIPOS>BOND
+     1    1    4 1
+     2    1    5 1
+     3    1    6 2
+     4    2    4 1
+     5    3    5 1
+     6    2    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
+    14    5   15 1
+    15    5   16 1
diff --git a/mol2files_sybyl/mobley_1881249.mol2 b/tripos_mol2/mobley_1881249.mol2
similarity index 62%
rename from mol2files_sybyl/mobley_1881249.mol2
rename to tripos_mol2/mobley_1881249.mol2
index c984bb47..b3c18f3e 100644
--- a/mol2files_sybyl/mobley_1881249.mol2
+++ b/tripos_mol2/mobley_1881249.mol2
@@ -1,26 +1,26 @@
 @<TRIPOS>MOLECULE
-pentan_2_one
+pentan-2-one
    16    15     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.3030    1.1397   -1.7827 C.2       1 MOL         0.5598
-      2 C2          0.3779    1.0134   -0.2831 C.3       1 MOL        -0.1996
-      3 C3          1.9176   -0.5868   -4.8565 C.3       1 MOL        -0.0928
-      4 C4          1.1477    0.1606   -2.5789 C.3       1 MOL        -0.1803
-      5 C5          1.0381    0.3830   -4.0845 C.3       1 MOL        -0.0703
-      6 O1         -0.4074    1.9930   -2.3121 O.2       1 MOL        -0.5287
-      7 H1          1.4064    1.1777    0.0477 H         1 MOL         0.0620
-      8 H2          0.0391    0.0190    0.0182 H         1 MOL         0.0620
-      9 H3         -0.2675    1.7628    0.1836 H         1 MOL         0.0620
-     10 H4          1.6282   -1.6234   -4.6563 H         1 MOL         0.0361
-     11 H5          2.9704   -0.4652   -4.5821 H         1 MOL         0.0361
-     12 H6          1.8239   -0.4096   -5.9324 H         1 MOL         0.0361
-     13 H7          0.8163   -0.8527   -2.3260 H         1 MOL         0.0629
-     14 H8          2.1892    0.2774   -2.2591 H         1 MOL         0.0629
-     15 H9         -0.0032    0.2616   -4.4060 H         1 MOL         0.0459
-     16 H10         1.3283    1.4109   -4.3328 H         1 MOL         0.0459
+      1 C1          0.3030    1.1397   -1.7827 C.2       1 MOL         0.5626
+      2 C2          0.3779    1.0134   -0.2831 C.3       1 MOL        -0.2033
+      3 C3          1.9176   -0.5868   -4.8565 C.3       1 MOL        -0.0933
+      4 C4          1.1477    0.1606   -2.5789 C.3       1 MOL        -0.1798
+      5 C5          1.0381    0.3830   -4.0845 C.3       1 MOL        -0.0762
+      6 O1         -0.4074    1.9930   -2.3121 O.2       1 MOL        -0.5338
+      7 H1          1.1822    1.6472    0.0984 H         1 MOL         0.0630
+      8 H2          0.5588   -0.0297   -0.0119 H         1 MOL         0.0630
+      9 H3         -0.5675    1.3352    0.1626 H         1 MOL         0.0630
+     10 H4          2.9660   -0.4894   -4.5569 H         1 MOL         0.0337
+     11 H5          1.8501   -0.4050   -5.9339 H         1 MOL         0.0337
+     12 H6          1.6039   -1.6178   -4.6653 H         1 MOL         0.0337
+     13 H7          0.8163   -0.8527   -2.3260 H         1 MOL         0.0633
+     14 H8          2.1892    0.2774   -2.2591 H         1 MOL         0.0633
+     15 H9         -0.0032    0.2616   -4.4060 H         1 MOL         0.0536
+     16 H10         1.3283    1.4109   -4.3328 H         1 MOL         0.0536
 @<TRIPOS>BOND
      1    1    2 1
      2    1    4 1
diff --git a/mol2files_sybyl/mobley_1893815.mol2 b/tripos_mol2/mobley_1893815.mol2
old mode 100755
new mode 100644
similarity index 90%
rename from mol2files_sybyl/mobley_1893815.mol2
rename to tripos_mol2/mobley_1893815.mol2
index 08887a83..71cdafd7
--- a/mol2files_sybyl/mobley_1893815.mol2
+++ b/tripos_mol2/mobley_1893815.mol2
@@ -6,13 +6,13 @@ USER_CHARGES
 
 @<TRIPOS>ATOM
       1 C1         -0.2264   -0.3196    0.7145 C.3       1 MOL         0.0076
-      2 C2          0.1493    0.1837   -0.6821 C.3       1 MOL         0.2417
-      3 Cl1         0.2860    0.7750    2.0295 Cl        1 MOL        -0.1346
-      4 Cl2         1.9206    0.3779   -0.8496 Cl        1 MOL        -0.0966
-      5 Cl3        -0.3946   -1.0246   -1.8938 Cl        1 MOL        -0.1180
-      6 Cl4        -0.6548    1.7393   -1.0509 Cl        1 MOL        -0.0975
+      2 C2          0.1493    0.1837   -0.6821 C.3       1 MOL         0.2418
+      3 Cl1         0.2860    0.7750    2.0295 Cl        1 MOL        -0.1345
+      4 Cl2         1.9206    0.3779   -0.8496 Cl        1 MOL        -0.1040
+      5 Cl3        -0.3946   -1.0246   -1.8938 Cl        1 MOL        -0.1040
+      6 Cl4        -0.6548    1.7393   -1.0509 Cl        1 MOL        -0.1040
       7 H1          0.2327   -1.2929    0.9204 H         1 MOL         0.0986
-      8 H2         -1.3112   -0.4397    0.8121 H         1 MOL         0.0987
+      8 H2         -1.3112   -0.4397    0.8121 H         1 MOL         0.0986
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 1
diff --git a/mol2files_sybyl/mobley_1893937.mol2 b/tripos_mol2/mobley_1893937.mol2
similarity index 76%
rename from mol2files_sybyl/mobley_1893937.mol2
rename to tripos_mol2/mobley_1893937.mol2
index 4f45a1db..ac9648c1 100644
--- a/mol2files_sybyl/mobley_1893937.mol2
+++ b/tripos_mol2/mobley_1893937.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-1_chlorohexane
+1-chlorohexane
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.6567   -0.6720    0.5625 C.3       1 MOL        -0.0901
-      2 C2          0.0265   -1.0251    1.9002 C.3       1 MOL        -0.0776
-      3 C3          0.9415   -1.9260    2.7295 C.3       1 MOL        -0.0770
-      4 C4          0.2900   -2.3065    4.0612 C.3       1 MOL        -0.0793
-      5 C5          1.2206   -3.1861    4.9017 C.3       1 MOL        -0.0877
-      6 C6          0.5873   -3.6597    6.2060 C.3       1 MOL         0.0417
-      7 Cl1         0.1397   -2.3014    7.2633 Cl        1 MOL        -0.2023
-      8 H1          1.6025   -0.1388    0.7029 H         1 MOL         0.0322
-      9 H2         -0.0140   -0.0274   -0.0143 H         1 MOL         0.0322
-     10 H3          0.8538   -1.5724   -0.0283 H         1 MOL         0.0322
-     11 H4         -0.1873   -0.1021    2.4517 H         1 MOL         0.0385
-     12 H5         -0.9317   -1.5278    1.7248 H         1 MOL         0.0385
-     13 H6          1.8911   -1.4106    2.9194 H         1 MOL         0.0392
-     14 H7          1.1747   -2.8346    2.1610 H         1 MOL         0.0392
-     15 H8         -0.6472   -2.8433    3.8702 H         1 MOL         0.0447
-     16 H9          0.0341   -1.3930    4.6097 H         1 MOL         0.0447
-     17 H10         2.1522   -2.6468    5.1136 H         1 MOL         0.0531
-     18 H11         1.4963   -4.0716    4.3156 H         1 MOL         0.0531
-     19 H12        -0.3138   -4.2505    6.0162 H         1 MOL         0.0625
-     20 H13         1.2941   -4.2829    6.7620 H         1 MOL         0.0625
+      1 C1          0.6567   -0.6720    0.5625 C.3       1 MOL        -0.0920
+      2 C2          0.0265   -1.0251    1.9002 C.3       1 MOL        -0.0801
+      3 C3          0.9415   -1.9260    2.7295 C.3       1 MOL        -0.0777
+      4 C4          0.2900   -2.3065    4.0612 C.3       1 MOL        -0.0825
+      5 C5          1.2206   -3.1861    4.9017 C.3       1 MOL        -0.0869
+      6 C6          0.5873   -3.6597    6.2060 C.3       1 MOL         0.0383
+      7 Cl1         0.1397   -2.3014    7.2633 Cl        1 MOL        -0.1999
+      8 H1          0.8833   -1.5742   -0.0147 H         1 MOL         0.0332
+      9 H2          1.5915   -0.1238    0.7166 H         1 MOL         0.0332
+     10 H3         -0.0124   -0.0419   -0.0324 H         1 MOL         0.0332
+     11 H4         -0.1873   -0.1021    2.4517 H         1 MOL         0.0396
+     12 H5         -0.9317   -1.5278    1.7248 H         1 MOL         0.0396
+     13 H6          1.8911   -1.4106    2.9194 H         1 MOL         0.0386
+     14 H7          1.1747   -2.8346    2.1610 H         1 MOL         0.0386
+     15 H8         -0.6472   -2.8433    3.8702 H         1 MOL         0.0475
+     16 H9          0.0341   -1.3930    4.6097 H         1 MOL         0.0475
+     17 H10         2.1522   -2.6468    5.1136 H         1 MOL         0.0522
+     18 H11         1.4963   -4.0716    4.3156 H         1 MOL         0.0522
+     19 H12        -0.3138   -4.2505    6.0162 H         1 MOL         0.0626
+     20 H13         1.2941   -4.2829    6.7620 H         1 MOL         0.0626
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_1896013.mol2 b/tripos_mol2/mobley_1896013.mol2
new file mode 100644
index 00000000..edf4cdba
--- /dev/null
+++ b/tripos_mol2/mobley_1896013.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+(2S,3R,4S,5R)-tetrahydropyran-2,3,4,5-tetrol
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3518   -0.7182   -0.7492 C.3       1 MOL         0.0961
+      2 C2          0.3582   -2.1205   -0.1525 C.3       1 MOL         0.0809
+      3 C3          0.9789   -3.1305   -1.1188 C.3       1 MOL         0.1541
+      4 C4          2.3186   -2.6088   -1.6402 C.3       1 MOL         0.1009
+      5 C5          2.2077   -1.1754   -2.1650 C.3       1 MOL         0.2972
+      6 O1          1.6553   -0.3163   -1.1639 O.3       1 MOL        -0.4417
+      7 O2         -0.9852   -2.4860    0.1441 O.3       1 MOL        -0.5737
+      8 O3          1.2211   -4.3586   -0.4301 O.3       1 MOL        -0.5610
+      9 O4          2.8090   -3.4532   -2.6757 O.3       1 MOL        -0.5600
+     10 O5          1.4907   -1.0975   -3.3960 O.3       1 MOL        -0.6086
+     11 H1         -0.3510   -0.6424   -1.5883 H         1 MOL         0.0636
+     12 H2          0.0005   -0.0003    0.0004 H         1 MOL         0.0636
+     13 H3          0.9178   -2.1172    0.7900 H         1 MOL         0.0377
+     14 H4          0.2984   -3.3629   -1.9434 H         1 MOL         0.1263
+     15 H5          3.0489   -2.6375   -0.8222 H         1 MOL         0.0406
+     16 H6          3.2353   -0.7984   -2.3768 H         1 MOL         0.0673
+     17 H7         -1.3174   -1.8323    0.7795 H         1 MOL         0.4013
+     18 H8          1.8303   -4.1507    0.2942 H         1 MOL         0.3908
+     19 H9          3.6545   -3.0755   -2.9653 H         1 MOL         0.4040
+     20 H10         1.4739   -0.1609   -3.6447 H         1 MOL         0.4205
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    6 1
+     3    2    3 1
+     4    2    7 1
+     5    3    4 1
+     6    3    8 1
+     7    4    5 1
+     8    4    9 1
+     9    5    6 1
+    10    5   10 1
+    11    1   11 1
+    12    1   12 1
+    13    2   13 1
+    14    3   14 1
+    15    4   15 1
+    16    5   16 1
+    17    7   17 1
+    18    8   18 1
+    19    9   19 1
+    20   10   20 1
diff --git a/mol2files_sybyl/mobley_1899443.mol2 b/tripos_mol2/mobley_1899443.mol2
similarity index 50%
rename from mol2files_sybyl/mobley_1899443.mol2
rename to tripos_mol2/mobley_1899443.mol2
index f01510dc..1e26ff9f 100644
--- a/mol2files_sybyl/mobley_1899443.mol2
+++ b/tripos_mol2/mobley_1899443.mol2
@@ -1,28 +1,28 @@
 @<TRIPOS>MOLECULE
-2_methylpent_1_ene
+2-methylpent-1-ene
    18    17     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.5823    0.4188    0.8432 C.2       1 MOL        -0.2284
-      2 C2         -0.0603    0.9915    1.8730 C.2       1 MOL        -0.1131
-      3 C3         -1.5343    0.7948    2.0825 C.3       1 MOL        -0.0580
-      4 C4          0.8970    4.0809    4.0049 C.3       1 MOL        -0.0906
-      5 C5          0.6737    1.8302    2.8922 C.3       1 MOL        -0.0429
-      6 C6          0.1244    3.2556    2.9869 C.3       1 MOL        -0.0738
-      7 H1          1.6472    0.5609    0.6920 H         1 MOL         0.1115
-      8 H2          0.0587   -0.2082    0.1290 H         1 MOL         0.1115
-      9 H3         -1.7240    0.3729    3.0748 H         1 MOL         0.0400
-     10 H4         -2.0673    1.7469    2.0007 H         1 MOL         0.0400
-     11 H5         -1.9665    0.1101    1.3447 H         1 MOL         0.0400
-     12 H6          1.9535    4.1569    3.7282 H         1 MOL         0.0325
-     13 H7          0.8336    3.6333    5.0018 H         1 MOL         0.0325
-     14 H8          0.4871    5.0943    4.0606 H         1 MOL         0.0325
-     15 H9          1.7426    1.8743    2.6450 H         1 MOL         0.0442
-     16 H10         0.6112    1.3382    3.8711 H         1 MOL         0.0442
-     17 H11        -0.9324    3.2392    3.2766 H         1 MOL         0.0389
-     18 H12         0.1838    3.7468    2.0081 H         1 MOL         0.0389
+      1 C1         -0.7318   -0.1149    2.2287 C.2       1 MOL        -0.2301
+      2 C2         -0.0603    0.9915    1.8730 C.2       1 MOL        -0.1068
+      3 C3         -0.0377    1.4694    0.4495 C.3       1 MOL        -0.0624
+      4 C4          0.8970    4.0809    4.0049 C.3       1 MOL        -0.0956
+      5 C5          0.6737    1.8302    2.8922 C.3       1 MOL        -0.0476
+      6 C6          0.1244    3.2556    2.9869 C.3       1 MOL        -0.0728
+      7 H1         -0.7480   -0.4601    3.2572 H         1 MOL         0.1112
+      8 H2         -1.2836   -0.6995    1.5000 H         1 MOL         0.1112
+      9 H3         -0.8705    2.1561    0.2662 H         1 MOL         0.0412
+     10 H4          0.8989    1.9913    0.2312 H         1 MOL         0.0412
+     11 H5         -0.1287    0.6425   -0.2631 H         1 MOL         0.0412
+     12 H6          1.9610    4.1221    3.7507 H         1 MOL         0.0347
+     13 H7          0.7991    3.6565    5.0091 H         1 MOL         0.0347
+     14 H8          0.5143    5.1061    4.0303 H         1 MOL         0.0347
+     15 H9          1.7426    1.8743    2.6450 H         1 MOL         0.0443
+     16 H10         0.6112    1.3382    3.8711 H         1 MOL         0.0443
+     17 H11        -0.9324    3.2392    3.2766 H         1 MOL         0.0383
+     18 H12         0.1838    3.7468    2.0081 H         1 MOL         0.0383
 @<TRIPOS>BOND
      1    1    2 2
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_1903702.mol2 b/tripos_mol2/mobley_1903702.mol2
similarity index 56%
rename from mol2files_sybyl/mobley_1903702.mol2
rename to tripos_mol2/mobley_1903702.mol2
index 27e09b78..b4e92a9b 100644
--- a/mol2files_sybyl/mobley_1903702.mol2
+++ b/tripos_mol2/mobley_1903702.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-butan_2_ol
+(2S)-butan-2-ol
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.9784   -0.0326   -0.2360 C.3       1 MOL        -0.0892
-      2 C2          1.0608    0.9421   -3.9925 C.3       1 MOL        -0.1147
-      3 C3          1.4098    0.6794   -1.5114 C.3       1 MOL        -0.0867
-      4 C4          0.6395    0.1877   -2.7386 C.3       1 MOL         0.1416
-      5 O1         -0.7550    0.3897   -2.5267 O.3       1 MOL        -0.6029
-      6 H1          1.1283   -1.1135   -0.3220 H         1 MOL         0.0357
-      7 H2         -0.0769    0.1525   -0.0129 H         1 MOL         0.0357
-      8 H3          1.5693    0.3248    0.6135 H         1 MOL         0.0357
-      9 H4          0.8498    2.0129   -3.8954 H         1 MOL         0.0421
-     10 H5          2.1277    0.8107   -4.1965 H         1 MOL         0.0421
-     11 H6          0.4950    0.5881   -4.8611 H         1 MOL         0.0421
-     12 H7          2.4847    0.5237   -1.6590 H         1 MOL         0.0465
-     13 H8          1.2456    1.7551   -1.3741 H         1 MOL         0.0465
-     14 H9          0.8085   -0.8858   -2.8804 H         1 MOL         0.0268
-     15 H10        -1.1024    0.7927   -3.3376 H         1 MOL         0.3986
+      1 C1          0.9784   -0.0326   -0.2360 C.3       1 MOL        -0.0899
+      2 C2          1.0608    0.9421   -3.9925 C.3       1 MOL        -0.1308
+      3 C3          1.4098    0.6794   -1.5114 C.3       1 MOL        -0.0726
+      4 C4          0.6395    0.1877   -2.7386 C.3       1 MOL         0.1389
+      5 O1         -0.7550    0.3897   -2.5267 O.3       1 MOL        -0.6009
+      6 H1         -0.0930    0.1019   -0.0565 H         1 MOL         0.0376
+      7 H2          1.5239    0.3435    0.6351 H         1 MOL         0.0376
+      8 H3          1.1759   -1.1062   -0.3184 H         1 MOL         0.0376
+      9 H4          0.9007    2.0196   -3.8742 H         1 MOL         0.0419
+     10 H5          2.1149    0.7666   -4.2274 H         1 MOL         0.0419
+     11 H6          0.4568    0.6272   -4.8504 H         1 MOL         0.0419
+     12 H7          2.4847    0.5237   -1.6590 H         1 MOL         0.0451
+     13 H8          1.2456    1.7551   -1.3741 H         1 MOL         0.0451
+     14 H9          0.8085   -0.8858   -2.8804 H         1 MOL         0.0290
+     15 H10        -1.2070    0.0442   -3.3122 H         1 MOL         0.3974
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_1905088.mol2 b/tripos_mol2/mobley_1905088.mol2
new file mode 100644
index 00000000..98994111
--- /dev/null
+++ b/tripos_mol2/mobley_1905088.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+bromomethylbenzene
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1214
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1292
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1292
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1123
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1123
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0929
+      7 C7          1.7548   -1.1014    4.1663 C.3       1 MOL         0.0389
+      8 Br1         0.4392   -2.4066    4.7580 Br        1 MOL        -0.1720
+      9 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1329
+     10 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1342
+     11 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1342
+     12 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1355
+     13 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1355
+     14 H6          1.4610   -0.1334    4.5878 H         1 MOL         0.0791
+     15 H7          2.7161   -1.3901    4.6065 H         1 MOL         0.0791
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
+    15    7   15 1
diff --git a/tripos_mol2/mobley_1922649.mol2 b/tripos_mol2/mobley_1922649.mol2
new file mode 100644
index 00000000..1abcdd5a
--- /dev/null
+++ b/tripos_mol2/mobley_1922649.mol2
@@ -0,0 +1,60 @@
+@<TRIPOS>MOLECULE
+dimethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane
+   26    26     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -3.6981    0.6012   -5.8431 C.ar      1 MOL        -0.0503
+      2 C2         -2.3330   -1.1890   -6.7199 C.ar      1 MOL        -0.0503
+      3 C3         -2.8392    0.7211   -4.7506 C.ar      1 MOL        -0.1429
+      4 C4         -1.4741   -1.0691   -5.6274 C.ar      1 MOL        -0.1429
+      5 C5         -3.4450   -0.3539   -6.8277 C.ar      1 MOL        -0.1767
+      6 C6         -1.7272   -0.1140   -4.6428 C.ar      1 MOL         0.1719
+      7 C7         -0.0172    0.2734   -0.6970 C.3       1 MOL         0.1364
+      8 C8          2.4083   -1.9909   -3.5636 C.3       1 MOL         0.1364
+      9 N1         -4.3193   -0.4763   -7.9399 N.pl3     1 MOL         0.3158
+     10 O1         -5.3140    0.2846   -8.0180 O.3       1 MOL        -0.2021
+     11 O2         -4.0733   -1.3419   -8.8143 O.2       1 MOL        -0.2021
+     12 O3         -0.8843    0.0037   -3.5707 O.3       1 MOL        -0.4623
+     13 O4          0.7446   -0.3757   -1.7012 O.3       1 MOL        -0.5239
+     14 O5          1.2035   -1.3610   -3.9647 O.3       1 MOL        -0.5239
+     15 P1         -0.0108   -1.1840   -2.8963 P.3       1 MOL         1.2220
+     16 S1         -0.9725   -2.7937   -2.3601 S.2       1 MOL        -0.5793
+     17 H1         -4.5610    1.2587   -5.9152 H         1 MOL         0.1790
+     18 H2         -2.1242   -1.9381   -7.4798 H         1 MOL         0.1790
+     19 H3         -3.0413    1.4672   -3.9870 H         1 MOL         0.1653
+     20 H4         -0.6097   -1.7228   -5.5487 H         1 MOL         0.1653
+     21 H5          0.6550    0.7593    0.0144 H         1 MOL         0.0643
+     22 H6         -0.6423   -0.4601   -0.1814 H         1 MOL         0.0643
+     23 H7         -0.6545    1.0269   -1.1657 H         1 MOL         0.0643
+     24 H8          3.1031   -2.0203   -4.4064 H         1 MOL         0.0643
+     25 H9          2.1929   -3.0057   -3.2196 H         1 MOL         0.0643
+     26 H10         2.8539   -1.4183   -2.7467 H         1 MOL         0.0643
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    9 1
+     8    6   12 1
+     9    7   13 1
+    10    8   14 1
+    11    9   10 1
+    12    9   11 2
+    13   12   15 1
+    14   13   15 1
+    15   14   15 1
+    16   15   16 2
+    17    1   17 1
+    18    2   18 1
+    19    3   19 1
+    20    4   20 1
+    21    7   21 1
+    22    7   22 1
+    23    7   23 1
+    24    8   24 1
+    25    8   25 1
+    26    8   26 1
diff --git a/tripos_mol2/mobley_1923244.mol2 b/tripos_mol2/mobley_1923244.mol2
new file mode 100644
index 00000000..1d6cc2a8
--- /dev/null
+++ b/tripos_mol2/mobley_1923244.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+butane
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.4048   -0.7298    0.7083 C.3       1 MOL        -0.0923
+      2 C2          2.5420    1.6208    2.9190 C.3       1 MOL        -0.0922
+      3 C3          1.6372   -0.1820    1.4100 C.3       1 MOL        -0.0799
+      4 C4          1.3160    1.0885    2.1945 C.3       1 MOL        -0.0799
+      5 H1         -0.0187    0.0118    0.0234 H         1 MOL         0.0323
+      6 H2          0.6479   -1.6293    0.1339 H         1 MOL         0.0323
+      7 H3         -0.3638   -0.9927    1.4420 H         1 MOL         0.0323
+      8 H4          2.9465    0.8722    3.6077 H         1 MOL         0.0323
+      9 H5          2.2823    2.5118    3.4994 H         1 MOL         0.0323
+     10 H6          3.3288    1.8955    2.2091 H         1 MOL         0.0323
+     11 H7          2.0358   -0.9470    2.0866 H         1 MOL         0.0377
+     12 H8          2.4129    0.0268    0.6640 H         1 MOL         0.0377
+     13 H9          0.9367    1.8604    1.5146 H         1 MOL         0.0377
+     14 H10         0.5258    0.8846    2.9266 H         1 MOL         0.0377
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
diff --git a/tripos_mol2/mobley_1929982.mol2 b/tripos_mol2/mobley_1929982.mol2
new file mode 100644
index 00000000..986af02e
--- /dev/null
+++ b/tripos_mol2/mobley_1929982.mol2
@@ -0,0 +1,13 @@
+@<TRIPOS>MOLECULE
+hydrogen sulfide
+    3     2     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 S1         -0.4574   -0.3303    0.2403 S.3       1 MOL        -0.4405
+      2 H1          0.0280    0.8930    0.4980 H         1 MOL         0.2203
+      3 H2          0.4294   -0.5627   -0.7383 H         1 MOL         0.2203
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
diff --git a/tripos_mol2/mobley_194273.mol2 b/tripos_mol2/mobley_194273.mol2
new file mode 100644
index 00000000..79643165
--- /dev/null
+++ b/tripos_mol2/mobley_194273.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione
+   27    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -6.1581   -4.1532   -5.6719 C.2       1 MOL        -0.2530
+      2 C2         -5.1909   -5.0726   -5.5076 C.2       1 MOL         0.1389
+      3 C3         -6.1433   -2.9103   -4.8322 C.2       1 MOL         0.7285
+      4 C4         -4.0769   -3.7812   -3.7548 C.2       1 MOL         0.8100
+      5 C5         -5.0650   -6.3658   -6.2671 C.3       1 MOL        -0.0933
+      6 C6         -3.5473   -0.4233   -4.7806 C.3       1 MOL        -0.0936
+      7 C7         -5.1497   -2.0109   -1.6147 C.3       1 MOL        -0.1134
+      8 C8         -3.7212   -0.8374   -3.3250 C.3       1 MOL        -0.0998
+      9 C9         -5.0194   -1.6180   -3.0826 C.3       1 MOL         0.1071
+     10 N1         -4.1936   -4.8833   -4.5806 N.am      1 MOL        -0.4667
+     11 N2         -5.0836   -2.8109   -3.9199 N.am      1 MOL        -0.4787
+     12 O1         -7.0191   -2.0547   -4.9620 O.2       1 MOL        -0.5916
+     13 O2         -3.1486   -3.6911   -2.9477 O.2       1 MOL        -0.6378
+     14 Br1        -7.5655   -4.3017   -6.9006 Br        1 MOL        -0.0088
+     15 H1         -4.4654   -6.2009   -7.1574 H         1 MOL         0.0736
+     16 H2         -6.0547   -6.7140   -6.5484 H         1 MOL         0.0736
+     17 H3         -4.5880   -7.1080   -5.6335 H         1 MOL         0.0736
+     18 H4         -4.3795    0.2000   -5.1215 H         1 MOL         0.0358
+     19 H5         -2.6254    0.1549   -4.8995 H         1 MOL         0.0358
+     20 H6         -3.4830   -1.3004   -5.4324 H         1 MOL         0.0358
+     21 H7         -4.3076   -2.6355   -1.2996 H         1 MOL         0.0509
+     22 H8         -5.1819   -1.1268   -0.9680 H         1 MOL         0.0509
+     23 H9         -6.0725   -2.5765   -1.4444 H         1 MOL         0.0509
+     24 H10        -2.8629   -1.4571   -3.0380 H         1 MOL         0.0605
+     25 H11        -3.6949    0.0603   -2.6949 H         1 MOL         0.0605
+     26 H12        -5.8784   -0.9955   -3.3588 H         1 MOL         0.0959
+     27 H13        -3.4879   -5.6100   -4.4961 H         1 MOL         0.3546
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    1   14 1
+     4    2    5 1
+     5    2   10 1
+     6    3   11 am
+     7    3   12 2
+     8    4   10 am
+     9    4   11 am
+    10    4   13 2
+    11    6    8 1
+    12    7    9 1
+    13    8    9 1
+    14    9   11 1
+    15    5   15 1
+    16    5   16 1
+    17    5   17 1
+    18    6   18 1
+    19    6   19 1
+    20    6   20 1
+    21    7   21 1
+    22    7   22 1
+    23    7   23 1
+    24    8   24 1
+    25    8   25 1
+    26    9   26 1
+    27   10   27 1
diff --git a/tripos_mol2/mobley_1944394.mol2 b/tripos_mol2/mobley_1944394.mol2
new file mode 100644
index 00000000..9babf838
--- /dev/null
+++ b/tripos_mol2/mobley_1944394.mol2
@@ -0,0 +1,89 @@
+@<TRIPOS>MOLECULE
+2-benzhydryloxy-N,N-dimethyl-ethanamine
+   40    41     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          3.1075   -6.4433   -0.2184 C.ar      1 MOL        -0.1241
+      2 C2          4.8346   -2.1026    5.2289 C.ar      1 MOL        -0.1241
+      3 C3          3.1563   -6.9981    1.0604 C.ar      1 MOL        -0.1340
+      4 C4          2.5981   -5.1578   -0.4021 C.ar      1 MOL        -0.1340
+      5 C5          4.5596   -3.4345    5.5389 C.ar      1 MOL        -0.1340
+      6 C6          4.0894   -1.4463    4.2493 C.ar      1 MOL        -0.1340
+      7 C7          2.6955   -6.2674    2.1556 C.ar      1 MOL        -0.1112
+      8 C8          2.1374   -4.4271    0.6931 C.ar      1 MOL        -0.1112
+      9 C9          3.5396   -4.1102    4.8692 C.ar      1 MOL        -0.1112
+     10 C10         3.0693   -2.1220    3.5795 C.ar      1 MOL        -0.1112
+     11 C11         2.1861   -4.9819    1.9720 C.ar      1 MOL        -0.0984
+     12 C12         2.7944   -3.4540    3.8895 C.ar      1 MOL        -0.0984
+     13 C13        -3.3843   -1.1003    4.0346 C.3       1 MOL         0.1597
+     14 C14        -1.4213   -0.5097    5.2877 C.3       1 MOL         0.1597
+     15 C15        -1.2375   -1.9565    3.3784 C.3       1 MOL         0.1706
+     16 C16        -0.1460   -2.8934    3.8627 C.3       1 MOL         0.1208
+     17 C17         1.6854   -4.1881    3.1608 C.3       1 MOL         0.2346
+     18 N1         -2.0778   -1.5574    4.5068 N.3       1 MOL        -0.7461
+     19 O1          0.6465   -3.3068    2.7568 O.3       1 MOL        -0.4123
+     20 H1          3.4675   -7.0118   -1.0709 H         1 MOL         0.1310
+     21 H2          5.6280   -1.5762    5.7514 H         1 MOL         0.1310
+     22 H3          3.5539   -7.9986    1.2037 H         1 MOL         0.1315
+     23 H4          2.5610   -4.7251   -1.3974 H         1 MOL         0.1315
+     24 H5          5.1391   -3.9453    6.3024 H         1 MOL         0.1315
+     25 H6          4.3024   -0.4091    4.0084 H         1 MOL         0.1315
+     26 H7          2.7372   -6.7078    3.1484 H         1 MOL         0.1382
+     27 H8          1.7420   -3.4263    0.5405 H         1 MOL         0.1382
+     28 H9          3.3326   -5.1479    5.1171 H         1 MOL         0.1382
+     29 H10         2.4940   -1.6027    2.8176 H         1 MOL         0.1382
+     30 H11        -3.8697   -1.8876    3.4519 H         1 MOL         0.0311
+     31 H12        -3.2694   -0.2152    3.4031 H         1 MOL         0.0311
+     32 H13        -4.0247   -0.8448    4.8831 H         1 MOL         0.0311
+     33 H14        -0.4458   -0.8573    5.6376 H         1 MOL         0.0311
+     34 H15        -2.0326   -0.2454    6.1549 H         1 MOL         0.0311
+     35 H16        -1.2773    0.3843    4.6749 H         1 MOL         0.0311
+     36 H17        -0.8141   -1.0524    2.9295 H         1 MOL         0.0449
+     37 H18        -1.8716   -2.4590    2.6417 H         1 MOL         0.0449
+     38 H19        -0.5910   -3.7867    4.3120 H         1 MOL         0.0376
+     39 H20         0.5029   -2.4087    4.5994 H         1 MOL         0.0376
+     40 H21         1.1999   -4.8782    3.8628 H         1 MOL         0.0460
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    2    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   11 ar
+    11    9   12 ar
+    12   10   12 ar
+    13   11   17 1
+    14   12   17 1
+    15   13   18 1
+    16   14   18 1
+    17   15   16 1
+    18   15   18 1
+    19   16   19 1
+    20   17   19 1
+    21    1   20 1
+    22    2   21 1
+    23    3   22 1
+    24    4   23 1
+    25    5   24 1
+    26    6   25 1
+    27    7   26 1
+    28    8   27 1
+    29    9   28 1
+    30   10   29 1
+    31   13   30 1
+    32   13   31 1
+    33   13   32 1
+    34   14   33 1
+    35   14   34 1
+    36   14   35 1
+    37   15   36 1
+    38   15   37 1
+    39   16   38 1
+    40   16   39 1
+    41   17   40 1
diff --git a/tripos_mol2/mobley_1952272.mol2 b/tripos_mol2/mobley_1952272.mol2
new file mode 100644
index 00000000..84e91a0f
--- /dev/null
+++ b/tripos_mol2/mobley_1952272.mol2
@@ -0,0 +1,21 @@
+@<TRIPOS>MOLECULE
+nitromethane
+    7     6     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5250   -0.7555    0.5873 C.3       1 MOL        -0.1027
+      2 N1         -1.8333   -0.9731   -0.0158 N.pl3     1 MOL         0.2341
+      3 O1         -2.3095   -0.0741   -0.7435 O.3       1 MOL        -0.2091
+      4 O2         -2.4132   -2.0586    0.2080 O.2       1 MOL        -0.2091
+      5 H1         -0.6732   -0.2746    1.5558 H         1 MOL         0.0956
+      6 H2          0.0550   -0.1137   -0.0783 H         1 MOL         0.0956
+      7 H3         -0.0393   -1.7254    0.7077 H         1 MOL         0.0956
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    2    4 2
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
diff --git a/tripos_mol2/mobley_1963873.mol2 b/tripos_mol2/mobley_1963873.mol2
new file mode 100644
index 00000000..1baa9910
--- /dev/null
+++ b/tripos_mol2/mobley_1963873.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+N-methylacetamide
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7453   -0.9428    1.8037 C.2       1 MOL         0.6593
+      2 C2          0.9501   -0.2286    0.5090 C.3       1 MOL        -0.1762
+      3 C3          1.1634   -0.7869    4.2498 C.3       1 MOL         0.0847
+      4 N1          1.2543   -0.2751    2.9012 N.am      1 MOL        -0.5843
+      5 O1          0.1659   -2.0225    1.8130 O.2       1 MOL        -0.6032
+      6 H1          1.8989   -0.5052    0.0217 H         1 MOL         0.0641
+      7 H2          0.1653   -0.4616   -0.2284 H         1 MOL         0.0641
+      8 H3          0.9682    0.8710    0.5750 H         1 MOL         0.0641
+      9 H4          0.2421   -0.4373    4.7231 H         1 MOL         0.0410
+     10 H5          2.0156   -0.4438    4.8426 H         1 MOL         0.0410
+     11 H6          1.1608   -1.8802    4.2398 H         1 MOL         0.0410
+     12 H7          1.7145    0.6181    2.7531 H         1 MOL         0.3044
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    4 am
+     3    1    5 2
+     4    3    4 1
+     5    2    6 1
+     6    2    7 1
+     7    2    8 1
+     8    3    9 1
+     9    3   10 1
+    10    3   11 1
+    11    4   12 1
diff --git a/mol2files_sybyl/mobley_1967551.mol2 b/tripos_mol2/mobley_1967551.mol2
similarity index 62%
rename from mol2files_sybyl/mobley_1967551.mol2
rename to tripos_mol2/mobley_1967551.mol2
index 2a708d52..723c5eed 100644
--- a/mol2files_sybyl/mobley_1967551.mol2
+++ b/tripos_mol2/mobley_1967551.mol2
@@ -5,13 +5,13 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.5033   -0.9603    1.1512 C.2       1 MOL         0.5581
-      2 C2         -0.5886   -0.9197   -0.0340 C.3       1 MOL        -0.2170
-      3 O1         -1.4762   -1.8492    1.9958 O.2       1 MOL        -0.5235
-      4 H1         -2.2225   -0.1273    1.2270 H         1 MOL        -0.0091
-      5 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0639
-      6 H3          0.0827   -1.7818   -0.0193 H         1 MOL         0.0639
-      7 H4         -1.1866   -0.9399   -0.9480 H         1 MOL         0.0639
+      1 C1         -1.5033   -0.9603    1.1512 C.2       1 MOL         0.5634
+      2 C2         -0.5886   -0.9197   -0.0340 C.3       1 MOL        -0.2215
+      3 O1         -1.4762   -1.8492    1.9958 O.2       1 MOL        -0.5270
+      4 H1         -2.2225   -0.1273    1.2270 H         1 MOL        -0.0095
+      5 H2          0.3159   -0.3674    0.2312 H         1 MOL         0.0648
+      6 H3         -0.3196   -1.9351   -0.3350 H         1 MOL         0.0648
+      7 H4         -1.0967   -0.4179   -0.8607 H         1 MOL         0.0648
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 2
diff --git a/tripos_mol2/mobley_197466.mol2 b/tripos_mol2/mobley_197466.mol2
new file mode 100644
index 00000000..b4d94138
--- /dev/null
+++ b/tripos_mol2/mobley_197466.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+1-cyclopropylethanone
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.8197   -1.5948    0.8339 C.2       1 MOL         0.5966
+      2 C2         -0.4245    0.0436   -1.1005 C.3       1 MOL        -0.1111
+      3 C3          0.9244   -0.3973   -0.6166 C.3       1 MOL        -0.1111
+      4 C4         -0.2350   -0.3431    0.3416 C.3       1 MOL        -0.2422
+      5 C5         -2.2991   -1.7777    0.6278 C.3       1 MOL        -0.2025
+      6 O1         -0.1341   -2.4538    1.3862 O.2       1 MOL        -0.5327
+      7 H1         -0.5538    1.0910   -1.3447 H         1 MOL         0.0767
+      8 H2         -0.9797   -0.6359   -1.7357 H         1 MOL         0.0767
+      9 H3          1.2772   -1.3736   -0.9260 H         1 MOL         0.0767
+     10 H4          1.7004    0.3541   -0.5362 H         1 MOL         0.0767
+     11 H5         -0.2293    0.4668    1.0637 H         1 MOL         0.1049
+     12 H6         -2.4799   -2.2657   -0.3339 H         1 MOL         0.0637
+     13 H7         -2.7921   -0.8024    0.6274 H         1 MOL         0.0637
+     14 H8         -2.7051   -2.4054    1.4247 H         1 MOL         0.0637
+@<TRIPOS>BOND
+     1    1    4 1
+     2    1    5 1
+     3    1    6 2
+     4    2    3 1
+     5    2    4 1
+     6    3    4 1
+     7    2    7 1
+     8    2    8 1
+     9    3    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
+    13    5   13 1
+    14    5   14 1
diff --git a/tripos_mol2/mobley_1976156.mol2 b/tripos_mol2/mobley_1976156.mol2
new file mode 100644
index 00000000..cd47369a
--- /dev/null
+++ b/tripos_mol2/mobley_1976156.mol2
@@ -0,0 +1,63 @@
+@<TRIPOS>MOLECULE
+nonanal
+   28    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7585   -4.8486   -1.5235 C.2       1 MOL         0.5635
+      2 C2         -0.9069    4.8955    0.7916 C.3       1 MOL        -0.0925
+      3 C3         -0.1750   -3.8252   -0.9198 C.3       1 MOL        -0.1991
+      4 C4         -1.4316    3.4720    0.9030 C.3       1 MOL        -0.0799
+      5 C5          0.3648   -2.3980   -0.9519 C.3       1 MOL        -0.0746
+      6 C6         -0.4883    2.4759    0.2275 C.3       1 MOL        -0.0792
+      7 C7         -0.6057   -1.3910   -0.3265 C.3       1 MOL        -0.0785
+      8 C8         -1.0077    1.0354    0.2493 C.3       1 MOL        -0.0783
+      9 C9         -0.0524    0.0344   -0.4043 C.3       1 MOL        -0.0790
+     10 O1          1.8834   -4.6088   -1.9484 O.2       1 MOL        -0.5239
+     11 H1          0.3469   -5.8712   -1.5844 H         1 MOL        -0.0099
+     12 H2          0.0857    4.9848    1.2445 H         1 MOL         0.0328
+     13 H3         -0.8276    5.1889   -0.2599 H         1 MOL         0.0328
+     14 H4         -1.5779    5.6011    1.2918 H         1 MOL         0.0328
+     15 H5         -0.3986   -4.1331    0.1069 H         1 MOL         0.0654
+     16 H6         -1.1065   -3.8749   -1.4946 H         1 MOL         0.0654
+     17 H7         -2.4240    3.4181    0.4411 H         1 MOL         0.0379
+     18 H8         -1.5508    3.2255    1.9633 H         1 MOL         0.0379
+     19 H9          0.5385   -2.1167   -1.9978 H         1 MOL         0.0540
+     20 H10         1.3345   -2.3473   -0.4422 H         1 MOL         0.0540
+     21 H11         0.4989    2.5183    0.7036 H         1 MOL         0.0402
+     22 H12        -0.3461    2.7714   -0.8195 H         1 MOL         0.0402
+     23 H13        -0.7953   -1.6497    0.7214 H         1 MOL         0.0380
+     24 H14        -1.5688   -1.4389   -0.8493 H         1 MOL         0.0380
+     25 H15        -1.9685    1.0109   -0.2801 H         1 MOL         0.0388
+     26 H16        -1.2103    0.7331    1.2841 H         1 MOL         0.0388
+     27 H17         0.1070    0.3095   -1.4538 H         1 MOL         0.0422
+     28 H18         0.9233    0.0663    0.0930 H         1 MOL         0.0422
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1   10 2
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    7 1
+     7    6    8 1
+     8    7    9 1
+     9    8    9 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    6   22 1
+    22    7   23 1
+    23    7   24 1
+    24    8   25 1
+    25    8   26 1
+    26    9   27 1
+    27    9   28 1
diff --git a/tripos_mol2/mobley_1977493.mol2 b/tripos_mol2/mobley_1977493.mol2
new file mode 100644
index 00000000..d6f38421
--- /dev/null
+++ b/tripos_mol2/mobley_1977493.mol2
@@ -0,0 +1,29 @@
+@<TRIPOS>MOLECULE
+1-chloropropane
+   11    10     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3674    0.5015    0.9011 C.3       1 MOL        -0.0956
+      2 C2          0.8898   -0.5275    1.8937 C.3       1 MOL        -0.0894
+      3 C3          1.5185    0.0929    3.1358 C.3       1 MOL         0.0395
+      4 Cl1         0.3557    1.0812    4.0495 Cl        1 MOL        -0.2014
+      5 H1          1.1610    1.1922    0.5987 H         1 MOL         0.0403
+      6 H2         -0.0044   -0.0003    0.0020 H         1 MOL         0.0403
+      7 H3         -0.4575    1.0852    1.3200 H         1 MOL         0.0403
+      8 H4          0.0767   -1.2052    2.1794 H         1 MOL         0.0503
+      9 H5          1.6480   -1.1389    1.3902 H         1 MOL         0.0503
+     10 H6          2.3682    0.7300    2.8725 H         1 MOL         0.0627
+     11 H7          1.8751   -0.6925    3.8090 H         1 MOL         0.0627
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
diff --git a/tripos_mol2/mobley_1987439.mol2 b/tripos_mol2/mobley_1987439.mol2
new file mode 100644
index 00000000..b1d9dda8
--- /dev/null
+++ b/tripos_mol2/mobley_1987439.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+mesitylene
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1355
+      2 C2          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1354
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1354
+      4 C4          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0708
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0708
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0708
+      7 C7         -0.3006    0.1729   -0.2100 C.3       1 MOL        -0.0533
+      8 C8          4.0748   -2.2437   -0.1114 C.3       1 MOL        -0.0533
+      9 C9          1.7536   -1.1011    4.1663 C.3       1 MOL        -0.0533
+     10 H1          1.9188   -1.0205   -1.1993 H         1 MOL         0.1297
+     11 H2         -0.0772   -0.0371    2.4801 H         1 MOL         0.1297
+     12 H3          3.6857   -2.1154    2.5642 H         1 MOL         0.1297
+     13 H4         -1.0805   -0.5643   -0.4366 H         1 MOL         0.0432
+     14 H5         -0.7550    0.9985    0.3527 H         1 MOL         0.0432
+     15 H6          0.0640    0.5956   -1.1553 H         1 MOL         0.0432
+     16 H7          4.8665   -1.5006   -0.2665 H         1 MOL         0.0432
+     17 H8          4.4943   -3.0864    0.4532 H         1 MOL         0.0432
+     18 H9          3.7703   -2.6372   -1.0900 H         1 MOL         0.0432
+     19 H10         1.2454   -2.0068    4.5190 H         1 MOL         0.0432
+     20 H11         2.7633   -1.0787    4.5965 H         1 MOL         0.0432
+     21 H12         1.2205   -0.2265    4.5615 H         1 MOL         0.0432
+@<TRIPOS>BOND
+     1    1    4 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    6 ar
+     5    3    5 ar
+     6    3    6 ar
+     7    4    7 1
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
+    20    9   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_2005792.mol2 b/tripos_mol2/mobley_2005792.mol2
new file mode 100644
index 00000000..ccff76cf
--- /dev/null
+++ b/tripos_mol2/mobley_2005792.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+biphenyl
+   22    23     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1282
+      2 C2          1.6694   -1.1431    6.9097 C.ar      1 MOL        -0.1281
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1300
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1300
+      5 C5          2.8979   -1.1096    6.2501 C.ar      1 MOL        -0.1300
+      6 C6          0.4836   -1.1555    6.1753 C.ar      1 MOL        -0.1300
+      7 C7          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1193
+      8 C8          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1193
+      9 C9          2.9407   -1.0882    4.8561 C.ar      1 MOL        -0.1193
+     10 C10         0.5263   -1.1342    4.7813 C.ar      1 MOL        -0.1193
+     11 C11         1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0365
+     12 C12         1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0365
+     13 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1304
+     14 H2          1.6364   -1.1615    7.9951 H         1 MOL         0.1304
+     15 H3         -0.0009   -0.0015    0.0001 H         1 MOL         0.1319
+     16 H4          3.7605   -2.0787    0.0844 H         1 MOL         0.1319
+     17 H5          3.8214   -1.1016    6.8218 H         1 MOL         0.1319
+     18 H6         -0.4734   -1.1831    6.6882 H         1 MOL         0.1319
+     19 H7         -0.0840   -0.0332    2.4655 H         1 MOL         0.1345
+     20 H8          3.6927   -2.1196    2.5504 H         1 MOL         0.1345
+     21 H9          3.9064   -1.0624    4.3566 H         1 MOL         0.1345
+     22 H10        -0.4063   -1.1448    4.2221 H         1 MOL         0.1345
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    2    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   11 ar
+    11    9   12 ar
+    12   10   12 ar
+    13   11   12 1
+    14    1   13 1
+    15    2   14 1
+    16    3   15 1
+    17    4   16 1
+    18    5   17 1
+    19    6   18 1
+    20    7   19 1
+    21    8   20 1
+    22    9   21 1
+    23   10   22 1
diff --git a/mol2files_sybyl/mobley_2008055.mol2 b/tripos_mol2/mobley_2008055.mol2
similarity index 64%
rename from mol2files_sybyl/mobley_2008055.mol2
rename to tripos_mol2/mobley_2008055.mol2
index 9748a969..bdcfe51a 100644
--- a/mol2files_sybyl/mobley_2008055.mol2
+++ b/tripos_mol2/mobley_2008055.mol2
@@ -5,14 +5,14 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.8151   -0.5383    0.4928 C.3       1 MOL        -0.0910
-      2 C2          2.1548   -0.0516   -0.0117 C.3       1 MOL        -0.0910
-      3 H1          0.7300   -0.3795    1.5720 H         1 MOL         0.0303
-      4 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0303
-      5 H3          0.6937   -1.6069    0.2914 H         1 MOL         0.0303
-      6 H4          2.9698   -0.5906    0.4805 H         1 MOL         0.0303
-      7 H5          2.2767    1.0166    0.1908 H         1 MOL         0.0303
-      8 H6          2.2396   -0.2097   -1.0909 H         1 MOL         0.0303
+      1 C1          0.8151   -0.5383    0.4928 C.3       1 MOL        -0.0938
+      2 C2          2.1548   -0.0516   -0.0117 C.3       1 MOL        -0.0938
+      3 H1          0.0001    0.0007    0.0006 H         1 MOL         0.0313
+      4 H2          0.6931   -1.6067    0.2906 H         1 MOL         0.0313
+      5 H3          0.7303   -0.3800    1.5721 H         1 MOL         0.0313
+      6 H4          2.9698   -0.5906    0.4805 H         1 MOL         0.0313
+      7 H5          2.2767    1.0166    0.1908 H         1 MOL         0.0313
+      8 H6          2.2396   -0.2097   -1.0909 H         1 MOL         0.0313
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 1
diff --git a/tripos_mol2/mobley_2023925.mol2 b/tripos_mol2/mobley_2023925.mol2
new file mode 100644
index 00000000..8f8195cf
--- /dev/null
+++ b/tripos_mol2/mobley_2023925.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+(2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5010   -0.1492    0.2830 C.3       1 MOL         0.2088
+      2 C2         -2.5237    0.2838   -0.8744 C.3       1 MOL         0.5960
+      3 C3         -0.0727   -1.0685    1.4067 C.3       1 MOL         0.6370
+      4 O1         -1.6690   -0.7019   -0.3208 O.3       1 MOL        -0.4336
+      5 F1         -2.9232    1.0954    0.1356 F         1 MOL        -0.2162
+      6 F2         -3.6355   -0.3237   -1.3552 F         1 MOL        -0.2162
+      7 F3         -1.0305   -1.1634    2.3551 F         1 MOL        -0.2177
+      8 F4          1.0424   -0.5957    2.0083 F         1 MOL        -0.2177
+      9 F5          0.1987   -2.3142    0.9627 F         1 MOL        -0.2177
+     10 Cl1         0.8035   -0.0341   -0.9265 Cl        1 MOL        -0.1176
+     11 H1         -0.6962    0.8533    0.6796 H         1 MOL         0.0963
+     12 H2         -2.0461    0.8840   -1.6550 H         1 MOL         0.0986
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    4 1
+     3    1   10 1
+     4    2    4 1
+     5    2    5 1
+     6    2    6 1
+     7    3    7 1
+     8    3    8 1
+     9    3    9 1
+    10    1   11 1
+    11    2   12 1
diff --git a/tripos_mol2/mobley_2043882.mol2 b/tripos_mol2/mobley_2043882.mol2
new file mode 100644
index 00000000..3c920a89
--- /dev/null
+++ b/tripos_mol2/mobley_2043882.mol2
@@ -0,0 +1,54 @@
+@<TRIPOS>MOLECULE
+1-cyclohexylethanone
+   23    23     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7296   -0.4754   -0.6707 C.2       1 MOL         0.5666
+      2 C2          2.9486   -3.1872   -2.0644 C.3       1 MOL        -0.0769
+      3 C3          2.3702   -2.0527   -2.9021 C.3       1 MOL        -0.0790
+      4 C4          2.5978   -3.0262   -0.5898 C.3       1 MOL        -0.0790
+      5 C5          0.8603   -1.9147   -2.7094 C.3       1 MOL        -0.0657
+      6 C6          1.0887   -2.9170   -0.3777 C.3       1 MOL        -0.0657
+      7 C7          0.4389   -1.8334   -1.2408 C.3       1 MOL        -0.1577
+      8 C8          0.3143   -0.2373    0.7559 C.3       1 MOL        -0.2035
+      9 O1          1.2820    0.3991   -1.3364 O.2       1 MOL        -0.5358
+     10 H1          2.5626   -4.1465   -2.4306 H         1 MOL         0.0395
+     11 H2          4.0376   -3.2147   -2.1833 H         1 MOL         0.0395
+     12 H3          2.8627   -1.1113   -2.6301 H         1 MOL         0.0461
+     13 H4          2.5895   -2.2283   -3.9615 H         1 MOL         0.0461
+     14 H5          2.9829   -3.8843   -0.0269 H         1 MOL         0.0461
+     15 H6          3.0980   -2.1374   -0.1875 H         1 MOL         0.0461
+     16 H7          0.5073   -1.0336   -3.2590 H         1 MOL         0.0454
+     17 H8          0.3717   -2.7858   -3.1648 H         1 MOL         0.0454
+     18 H9          0.6300   -3.8836   -0.6225 H         1 MOL         0.0454
+     19 H10         0.8872   -2.7313    0.6843 H         1 MOL         0.0454
+     20 H11        -0.6504   -1.9512   -1.1799 H         1 MOL         0.0644
+     21 H12         1.1317   -0.5113    1.4286 H         1 MOL         0.0624
+     22 H13        -0.5580   -0.8522    0.9909 H         1 MOL         0.0624
+     23 H14         0.0795    0.8205    0.8975 H         1 MOL         0.0624
+@<TRIPOS>BOND
+     1    1    7 1
+     2    1    8 1
+     3    1    9 2
+     4    2    3 1
+     5    2    4 1
+     6    3    5 1
+     7    4    6 1
+     8    5    7 1
+     9    6    7 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    3   13 1
+    14    4   14 1
+    15    4   15 1
+    16    5   16 1
+    17    5   17 1
+    18    6   18 1
+    19    6   19 1
+    20    7   20 1
+    21    8   21 1
+    22    8   22 1
+    23    8   23 1
diff --git a/tripos_mol2/mobley_2049967.mol2 b/tripos_mol2/mobley_2049967.mol2
new file mode 100644
index 00000000..49e52592
--- /dev/null
+++ b/tripos_mol2/mobley_2049967.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+methylsulfanylethane
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.8444   -1.6729    3.2549 C.3       1 MOL        -0.0830
+      2 C2          1.6449    1.5272    0.9245 C.3       1 MOL        -0.0406
+      3 C3          2.8855   -0.4869    2.3101 C.3       1 MOL        -0.0146
+      4 S1          1.2245    0.1824    2.0582 S.3       1 MOL        -0.2959
+      5 H1          2.4373   -1.3941    4.2327 H         1 MOL         0.0455
+      6 H2          2.2418   -2.4916    2.8472 H         1 MOL         0.0455
+      7 H3          3.8575   -2.0562    3.4159 H         1 MOL         0.0455
+      8 H4          0.7408    2.0731    0.6438 H         1 MOL         0.0620
+      9 H5          2.1102    1.1209    0.0230 H         1 MOL         0.0620
+     10 H6          2.3425    2.2156    1.4077 H         1 MOL         0.0620
+     11 H7          3.2950   -0.7880    1.3411 H         1 MOL         0.0558
+     12 H8          3.5247    0.3014    2.7191 H         1 MOL         0.0558
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
diff --git a/tripos_mol2/mobley_20524.mol2 b/tripos_mol2/mobley_20524.mol2
new file mode 100644
index 00000000..73795a02
--- /dev/null
+++ b/tripos_mol2/mobley_20524.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+phenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1657
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0944
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0944
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1854
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1854
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1230
+      7 O1          1.7593   -1.0981    4.0359 O.3       1 MOL        -0.4979
+      8 H1          1.9184   -1.0206   -1.1979 H         1 MOL         0.1338
+      9 H2         -0.0001    0.0001    0.0001 H         1 MOL         0.1326
+     10 H3          3.7605   -2.0773    0.0830 H         1 MOL         0.1326
+     11 H4         -0.0785   -0.0345    2.4737 H         1 MOL         0.1415
+     12 H5          3.6889   -2.1149    2.5584 H         1 MOL         0.1415
+     13 H6          0.9529   -0.6623    4.3548 H         1 MOL         0.4183
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
+    13    7   13 1
diff --git a/tripos_mol2/mobley_2068538.mol2 b/tripos_mol2/mobley_2068538.mol2
new file mode 100644
index 00000000..0b5428cd
--- /dev/null
+++ b/tripos_mol2/mobley_2068538.mol2
@@ -0,0 +1,29 @@
+@<TRIPOS>MOLECULE
+propane
+   11    10     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5532   -0.2786    0.9029 C.3       1 MOL        -0.0926
+      2 C2          1.1307    0.8191    2.3889 C.3       1 MOL        -0.0926
+      3 C3          0.3849   -0.4425    2.0870 C.3       1 MOL        -0.0808
+      4 H1         -0.0029    0.0213    0.0052 H         1 MOL         0.0320
+      5 H2         -1.0709   -1.2172    0.6798 H         1 MOL         0.0320
+      6 H3         -1.3062    0.4865    1.1149 H         1 MOL         0.0320
+      7 H4          1.7106    1.1284    1.5113 H         1 MOL         0.0320
+      8 H5          1.8273    0.6691    3.2205 H         1 MOL         0.0320
+      9 H6          0.4377    1.6289    2.6406 H         1 MOL         0.0320
+     10 H7         -0.1907   -0.7423    2.9698 H         1 MOL         0.0371
+     11 H8          1.1014   -1.2443    1.8766 H         1 MOL         0.0371
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    1    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
diff --git a/tripos_mol2/mobley_2078467.mol2 b/tripos_mol2/mobley_2078467.mol2
new file mode 100644
index 00000000..70d89c69
--- /dev/null
+++ b/tripos_mol2/mobley_2078467.mol2
@@ -0,0 +1,74 @@
+@<TRIPOS>MOLECULE
+(2S)-2-(4-isobutylphenyl)propanoic acid
+   33    33     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6119    2.1906   -0.8108 C.ar      1 MOL        -0.1286
+      2 C2         -2.5147    3.1790    0.3024 C.ar      1 MOL        -0.1286
+      3 C3         -1.1644    2.5207   -2.0483 C.ar      1 MOL        -0.1068
+      4 C4         -3.0672    3.5092   -0.9351 C.ar      1 MOL        -0.1068
+      5 C5         -1.2871    2.5197    0.3646 C.ar      1 MOL        -0.0640
+      6 C6         -2.3920    3.1800   -2.1105 C.ar      1 MOL        -0.0928
+      7 C7         -4.3156    2.8260   -3.6930 C.2       1 MOL         0.6335
+      8 C8         -3.1688    5.0506   -3.6436 C.3       1 MOL        -0.0894
+      9 C9         -0.6890   -0.3466    1.2673 C.3       1 MOL        -0.0927
+     10 C10        -0.4958    0.5291    3.6038 C.3       1 MOL        -0.0927
+     11 C11        -0.6900    2.1628    1.7040 C.3       1 MOL        -0.0353
+     12 C12        -2.9812    3.5342   -3.4340 C.3       1 MOL        -0.0514
+     13 C13        -1.1090    0.7732    2.2227 C.3       1 MOL        -0.0615
+     14 O1         -4.8619    2.0699   -2.9001 O.2       1 MOL        -0.5388
+     15 O2         -4.8438    3.1123   -4.9123 O.3       1 MOL        -0.6160
+     16 H1          0.3448    1.6763   -0.7719 H         1 MOL         0.1339
+     17 H2         -3.0470    3.4403    1.2134 H         1 MOL         0.1339
+     18 H3         -0.6306    2.2618   -2.9588 H         1 MOL         0.1326
+     19 H4         -4.0242    4.0228   -0.9745 H         1 MOL         0.1326
+     20 H5         -3.8389    5.4823   -2.8919 H         1 MOL         0.0509
+     21 H6         -2.2059    5.5694   -3.5819 H         1 MOL         0.0509
+     22 H7         -3.6062    5.2756   -4.6226 H         1 MOL         0.0509
+     23 H8          0.3964   -0.3578    1.1207 H         1 MOL         0.0351
+     24 H9         -1.1641   -0.2335    0.2879 H         1 MOL         0.0351
+     25 H10        -0.9858   -1.3243    1.6621 H         1 MOL         0.0351
+     26 H11         0.5980    0.5553    3.5543 H         1 MOL         0.0351
+     27 H12        -0.8208    1.2887    4.3231 H         1 MOL         0.0351
+     28 H13        -0.7877   -0.4527    3.9913 H         1 MOL         0.0351
+     29 H14         0.4049    2.2283    1.6541 H         1 MOL         0.0476
+     30 H15        -0.9979    2.9351    2.4218 H         1 MOL         0.0476
+     31 H16        -2.2953    3.1901   -4.2328 H         1 MOL         0.0854
+     32 H17        -2.2005    0.7362    2.3312 H         1 MOL         0.0518
+     33 H18        -5.6956    2.6707   -5.1155 H         1 MOL         0.4431
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5   11 1
+     8    6   12 1
+     9    7   12 1
+    10    7   14 2
+    11    7   15 1
+    12    8   12 1
+    13    9   13 1
+    14   10   13 1
+    15   11   13 1
+    16    1   16 1
+    17    2   17 1
+    18    3   18 1
+    19    4   19 1
+    20    8   20 1
+    21    8   21 1
+    22    8   22 1
+    23    9   23 1
+    24    9   24 1
+    25    9   25 1
+    26   10   26 1
+    27   10   27 1
+    28   10   28 1
+    29   11   29 1
+    30   11   30 1
+    31   12   31 1
+    32   13   32 1
+    33   15   33 1
diff --git a/tripos_mol2/mobley_2099370.mol2 b/tripos_mol2/mobley_2099370.mol2
new file mode 100644
index 00000000..d425c638
--- /dev/null
+++ b/tripos_mol2/mobley_2099370.mol2
@@ -0,0 +1,75 @@
+@<TRIPOS>MOLECULE
+(2S)-2-(3-benzoylphenyl)propanoic acid
+   33    34     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          3.4800   -4.9782    4.1158 C.ar      1 MOL        -0.0988
+      2 C2          4.0729   -3.9487    3.3850 C.ar      1 MOL        -0.1470
+      3 C3          2.3201   -4.7334    4.8509 C.ar      1 MOL        -0.1470
+      4 C4         -1.8934   -0.6220    5.0122 C.ar      1 MOL        -0.1269
+      5 C5          3.5060   -2.6742    3.3894 C.ar      1 MOL        -0.0781
+      6 C6          1.7532   -3.4590    4.8553 C.ar      1 MOL        -0.0781
+      7 C7         -0.7353   -0.9233    4.2956 C.ar      1 MOL        -0.0945
+      8 C8         -1.8015   -0.1757    6.3306 C.ar      1 MOL        -0.1053
+      9 C9          0.6066   -0.3321    6.2157 C.ar      1 MOL        -0.0879
+     10 C10         2.3461   -2.4293    4.1245 C.ar      1 MOL        -0.1764
+     11 C11         0.5147   -0.7783    4.8973 C.ar      1 MOL        -0.1499
+     12 C12        -0.5515   -0.0308    6.9323 C.ar      1 MOL        -0.0824
+     13 C13         1.7551   -1.1006    4.1291 C.2       1 MOL         0.5873
+     14 C14         0.1687   -0.5986    9.2751 C.2       1 MOL         0.6337
+     15 C15         0.3138    1.7756    8.4947 C.3       1 MOL        -0.0959
+     16 C16        -0.4532    0.4464    8.3421 C.3       1 MOL        -0.0535
+     17 O1          2.2781   -0.1816    3.4813 O.2       1 MOL        -0.5162
+     18 O2          0.5681   -1.6977    8.9132 O.2       1 MOL        -0.5302
+     19 O3          0.2290   -0.1889   10.5699 O.3       1 MOL        -0.6173
+     20 H1          3.9215   -5.9705    4.1124 H         1 MOL         0.1349
+     21 H2          4.9761   -4.1394    2.8128 H         1 MOL         0.1377
+     22 H3          1.8583   -5.5351    5.4197 H         1 MOL         0.1377
+     23 H4         -2.8668   -0.7360    4.5441 H         1 MOL         0.1394
+     24 H5          3.9762   -1.8792    2.8163 H         1 MOL         0.1488
+     25 H6          0.8494   -3.2796    5.4319 H         1 MOL         0.1488
+     26 H7         -0.8185   -1.2699    3.2686 H         1 MOL         0.1425
+     27 H8         -2.7092    0.0573    6.8812 H         1 MOL         0.1366
+     28 H9          1.5805   -0.2195    6.6868 H         1 MOL         0.1435
+     29 H10         1.3449    1.6905    8.1345 H         1 MOL         0.0531
+     30 H11        -0.1815    2.5726    7.9294 H         1 MOL         0.0531
+     31 H12         0.3706    2.0953    9.5412 H         1 MOL         0.0531
+     32 H13        -1.4751    0.6281    8.7285 H         1 MOL         0.0905
+     33 H14         0.6157   -0.8357   11.1977 H         1 MOL         0.4445
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    7 ar
+     6    4    8 ar
+     7    5   10 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   12 ar
+    11    9   11 ar
+    12    9   12 ar
+    13   10   13 1
+    14   11   13 1
+    15   12   16 1
+    16   13   17 2
+    17   14   16 1
+    18   14   18 2
+    19   14   19 1
+    20   15   16 1
+    21    1   20 1
+    22    2   21 1
+    23    3   22 1
+    24    4   23 1
+    25    5   24 1
+    26    6   25 1
+    27    7   26 1
+    28    8   27 1
+    29    9   28 1
+    30   15   29 1
+    31   15   30 1
+    32   15   31 1
+    33   16   32 1
+    34   19   33 1
diff --git a/tripos_mol2/mobley_210639.mol2 b/tripos_mol2/mobley_210639.mol2
new file mode 100644
index 00000000..7ea8792c
--- /dev/null
+++ b/tripos_mol2/mobley_210639.mol2
@@ -0,0 +1,29 @@
+@<TRIPOS>MOLECULE
+2-iodopropane
+   11    10     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2701   -0.5443   -1.1412 C.3       1 MOL        -0.0928
+      2 C2          0.2417    1.0079    0.7727 C.3       1 MOL        -0.0928
+      3 C3         -0.1818   -0.4030    0.3755 C.3       1 MOL         0.1001
+      4 I1          1.2321   -1.8337    1.1580 I         1 MOL        -0.2666
+      5 H1          0.6961   -0.3399   -1.6155 H         1 MOL         0.0463
+      6 H2         -0.5645   -1.5630   -1.4156 H         1 MOL         0.0463
+      7 H3         -1.0066    0.1438   -1.5711 H         1 MOL         0.0463
+      8 H4          1.2235    1.2589    0.3563 H         1 MOL         0.0463
+      9 H5          0.3118    1.0959    1.8622 H         1 MOL         0.0463
+     10 H6         -0.4733    1.7604    0.4218 H         1 MOL         0.0463
+     11 H7         -1.1655   -0.6149    0.8103 H         1 MOL         0.0745
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
diff --git a/tripos_mol2/mobley_2123854.mol2 b/tripos_mol2/mobley_2123854.mol2
new file mode 100644
index 00000000..a5b96a56
--- /dev/null
+++ b/tripos_mol2/mobley_2123854.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+4-hydroxybenzonitrile
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.0261   -2.2187   -0.0810 C.1       1 MOL         0.2379
+      2 C2          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0536
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0536
+      4 C4          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1924
+      5 C5          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1924
+      6 C6          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0575
+      7 C7          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1492
+      8 N1          4.9236   -2.6961   -0.6408 N.1       1 MOL        -0.3677
+      9 O1         -0.2890    0.0749    2.6120 O.3       1 MOL        -0.4905
+     10 H1          1.9043   -1.0123   -1.1994 H         1 MOL         0.1474
+     11 H2          3.6781   -2.1116    2.5780 H         1 MOL         0.1474
+     12 H3          0.0022   -0.0017   -0.0055 H         1 MOL         0.1506
+     13 H4          1.7723   -1.0988    3.7618 H         1 MOL         0.1506
+     14 H5         -0.1749   -0.0187    3.5713 H         1 MOL         0.4246
+@<TRIPOS>BOND
+     1    1    6 1
+     2    1    8 3
+     3    2    4 ar
+     4    2    6 ar
+     5    3    5 ar
+     6    3    6 ar
+     7    4    7 ar
+     8    5    7 ar
+     9    7    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    9   14 1
diff --git a/tripos_mol2/mobley_2126135.mol2 b/tripos_mol2/mobley_2126135.mol2
new file mode 100644
index 00000000..b13e794a
--- /dev/null
+++ b/tripos_mol2/mobley_2126135.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+2-ethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1624
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0964
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0979
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.2114
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0996
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1245
+      7 C7          4.9487   -1.2657    3.3626 C.3       1 MOL        -0.0889
+      8 C8          3.9959   -2.2923    2.7570 C.3       1 MOL        -0.0270
+      9 O1          1.7429   -1.0900    4.0369 O.3       1 MOL        -0.4979
+     10 H1          1.9192   -1.0196   -1.1981 H         1 MOL         0.1334
+     11 H2          0.0007    0.0005   -0.0004 H         1 MOL         0.1307
+     12 H3          3.7577   -2.0735    0.0741 H         1 MOL         0.1343
+     13 H4         -0.0790   -0.0358    2.4741 H         1 MOL         0.1326
+     14 H5          5.3639   -0.6103    2.5894 H         1 MOL         0.0368
+     15 H6          5.7820   -1.7630    3.8687 H         1 MOL         0.0368
+     16 H7          4.4337   -0.6358    4.0958 H         1 MOL         0.0368
+     17 H8          3.5979   -2.9328    3.5597 H         1 MOL         0.0491
+     18 H9          4.5643   -2.9680    2.0987 H         1 MOL         0.0491
+     19 H10         0.9328   -0.6524    4.3420 H         1 MOL         0.4174
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    8 1
+     8    6    9 1
+     9    7    8 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/mol2files_sybyl/mobley_2143011.mol2 b/tripos_mol2/mobley_2143011.mol2
similarity index 60%
rename from mol2files_sybyl/mobley_2143011.mol2
rename to tripos_mol2/mobley_2143011.mol2
index 0798cf5a..59a059f6 100644
--- a/mol2files_sybyl/mobley_2143011.mol2
+++ b/tripos_mol2/mobley_2143011.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-3_methyl_but_1_ene
+3-methylbut-1-ene
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.9502   -0.5096    0.1168 C.2       1 MOL        -0.2242
-      2 C2          1.0894   -1.4836    1.0237 C.2       1 MOL        -0.1613
-      3 C3          0.3870   -1.7197    3.4007 C.3       1 MOL        -0.0845
-      4 C4         -0.3339   -3.4146    1.6914 C.3       1 MOL        -0.0845
-      5 C5         -0.0137   -1.9412    1.9424 C.3       1 MOL        -0.0374
-      6 H1          1.7708   -0.2103   -0.5257 H         1 MOL         0.1108
-      7 H2          0.0025    0.0058    0.0059 H         1 MOL         0.1108
-      8 H3          2.0543   -1.9783    1.1080 H         1 MOL         0.1166
-      9 H4         -0.4211   -2.0250    4.0742 H         1 MOL         0.0340
-     10 H5          0.5994   -0.6620    3.5929 H         1 MOL         0.0340
-     11 H6          1.2809   -2.2963    3.6654 H         1 MOL         0.0340
-     12 H7          0.5322   -4.0556    1.8917 H         1 MOL         0.0340
-     13 H8         -1.1540   -3.7472    2.3367 H         1 MOL         0.0340
-     14 H9         -0.6406   -3.5780    0.6522 H         1 MOL         0.0340
-     15 H10        -0.9243   -1.3595    1.7496 H         1 MOL         0.0496
+      1 C1          0.9502   -0.5096    0.1168 C.2       1 MOL        -0.2238
+      2 C2          1.0894   -1.4836    1.0237 C.2       1 MOL        -0.1580
+      3 C3          0.3870   -1.7197    3.4007 C.3       1 MOL        -0.0867
+      4 C4         -0.3339   -3.4146    1.6914 C.3       1 MOL        -0.0867
+      5 C5         -0.0137   -1.9412    1.9424 C.3       1 MOL        -0.0423
+      6 H1          1.7708   -0.2103   -0.5257 H         1 MOL         0.1105
+      7 H2          0.0025    0.0058    0.0059 H         1 MOL         0.1105
+      8 H3          2.0543   -1.9783    1.1080 H         1 MOL         0.1188
+      9 H4          1.2950   -2.2827    3.6419 H         1 MOL         0.0349
+     10 H5         -0.4041   -2.0559    4.0804 H         1 MOL         0.0349
+     11 H6          0.5826   -0.6614    3.6089 H         1 MOL         0.0349
+     12 H7          0.5393   -4.0530    1.8675 H         1 MOL         0.0349
+     13 H8         -1.1369   -3.7539    2.3545 H         1 MOL         0.0349
+     14 H9         -0.6648   -3.5739    0.6590 H         1 MOL         0.0349
+     15 H10        -0.9243   -1.3595    1.7496 H         1 MOL         0.0483
 @<TRIPOS>BOND
      1    1    2 2
      2    2    5 1
diff --git a/tripos_mol2/mobley_2146331.mol2 b/tripos_mol2/mobley_2146331.mol2
new file mode 100644
index 00000000..cecc4ae5
--- /dev/null
+++ b/tripos_mol2/mobley_2146331.mol2
@@ -0,0 +1,15 @@
+@<TRIPOS>MOLECULE
+formaldehyde
+    4     3     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0059    0.0101   -0.0041 C.2       1 MOL         0.5633
+      2 O1         -0.5765   -0.9882    0.4011 O.2       1 MOL        -0.5148
+      3 H1          0.0774    0.9322    0.5945 H         1 MOL        -0.0243
+      4 H2          0.4933    0.0460   -0.9915 H         1 MOL        -0.0243
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    1    4 1
diff --git a/tripos_mol2/mobley_2178600.mol2 b/tripos_mol2/mobley_2178600.mol2
new file mode 100644
index 00000000..59527f2c
--- /dev/null
+++ b/tripos_mol2/mobley_2178600.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+1-chloropentane
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2385   -0.7112   -0.9459 C.3       1 MOL        -0.0928
+      2 C2          0.9417   -0.5154   -1.8855 C.3       1 MOL        -0.0785
+      3 C3          0.9814    0.9086   -2.4409 C.3       1 MOL        -0.0834
+      4 C4          2.1517    1.1572   -3.3996 C.3       1 MOL        -0.0883
+      5 C5          2.2712    2.5762   -3.9476 C.3       1 MOL         0.0395
+      6 Cl1         0.8163    3.0759   -4.8387 Cl        1 MOL        -0.2010
+      7 H1         -1.1845   -0.5027   -1.4559 H         1 MOL         0.0339
+      8 H2         -0.1629   -0.0496   -0.0771 H         1 MOL         0.0339
+      9 H3         -0.2676   -1.7439   -0.5844 H         1 MOL         0.0339
+     10 H4          1.8706   -0.7315   -1.3454 H         1 MOL         0.0386
+     11 H5          0.8614   -1.2406   -2.7022 H         1 MOL         0.0386
+     12 H6          1.0738    1.6151   -1.6062 H         1 MOL         0.0479
+     13 H7          0.0305    1.1405   -2.9343 H         1 MOL         0.0479
+     14 H8          2.0633    0.4669   -4.2478 H         1 MOL         0.0519
+     15 H9          3.0838    0.8913   -2.8850 H         1 MOL         0.0519
+     16 H10         2.4014    3.2825   -3.1217 H         1 MOL         0.0629
+     17 H11         3.1312    2.6833   -4.6142 H         1 MOL         0.0629
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    5   17 1
diff --git a/tripos_mol2/mobley_2183616.mol2 b/tripos_mol2/mobley_2183616.mol2
new file mode 100644
index 00000000..bff3bbc7
--- /dev/null
+++ b/tripos_mol2/mobley_2183616.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+[(1S)-1-methylpropyl]benzene
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.8505   -3.0758    1.4950 C.ar      1 MOL        -0.1351
+      2 C2         -1.4649   -3.0052    1.6389 C.ar      1 MOL        -0.1291
+      3 C3         -3.6331   -1.9420    1.7136 C.ar      1 MOL        -0.1291
+      4 C4         -0.8619   -1.8008    2.0016 C.ar      1 MOL        -0.1314
+      5 C5         -3.0301   -0.7377    2.0763 C.ar      1 MOL        -0.1314
+      6 C6         -1.6445   -0.6670    2.2202 C.ar      1 MOL        -0.0659
+      7 C7          0.3475    0.8548    0.4435 C.3       1 MOL        -0.0961
+      8 C8         -0.8826    0.7539    4.1414 C.3       1 MOL        -0.0894
+      9 C9          0.3956    0.8503    1.9666 C.3       1 MOL        -0.0741
+     10 C10        -0.9885    0.6449    2.6154 C.3       1 MOL        -0.0204
+     11 H1         -3.3198   -4.0133    1.2113 H         1 MOL         0.1283
+     12 H2         -0.8553   -3.8876    1.4677 H         1 MOL         0.1300
+     13 H3         -4.7118   -1.9964    1.6006 H         1 MOL         0.1300
+     14 H4          0.2184   -1.7552    2.1116 H         1 MOL         0.1323
+     15 H5         -3.6479    0.1405    2.2447 H         1 MOL         0.1323
+     16 H6         -0.3562    1.6168    0.0930 H         1 MOL         0.0364
+     17 H7          1.3262    1.0820    0.0102 H         1 MOL         0.0364
+     18 H8          0.0151   -0.1146    0.0588 H         1 MOL         0.0364
+     19 H9         -0.2541   -0.0368    4.5654 H         1 MOL         0.0364
+     20 H10        -0.4457    1.7162    4.4295 H         1 MOL         0.0364
+     21 H11        -1.8709    0.6829    4.6096 H         1 MOL         0.0364
+     22 H12         1.1040    0.0827    2.3002 H         1 MOL         0.0382
+     23 H13         0.8042    1.8143    2.2954 H         1 MOL         0.0382
+     24 H14        -1.6319    1.4717    2.2846 H         1 MOL         0.0547
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6   10 1
+     8    7    9 1
+     9    8   10 1
+    10    9   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    5   15 1
+    16    7   16 1
+    17    7   17 1
+    18    7   18 1
+    19    8   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
diff --git a/mol2files_sybyl/mobley_2197088.mol2 b/tripos_mol2/mobley_2197088.mol2
similarity index 73%
rename from mol2files_sybyl/mobley_2197088.mol2
rename to tripos_mol2/mobley_2197088.mol2
index f3220061..5666a03e 100644
--- a/mol2files_sybyl/mobley_2197088.mol2
+++ b/tripos_mol2/mobley_2197088.mol2
@@ -1,42 +1,42 @@
 @<TRIPOS>MOLECULE
-n_decane
+decane
    32    31     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.4524   -0.7406    0.2814 C.3       1 MOL        -0.0896
-      2 C2         -7.0612   -8.7114   -3.0138 C.3       1 MOL        -0.0896
-      3 C3         -0.2801   -2.0451    0.5523 C.3       1 MOL        -0.0776
-      4 C4         -6.3263   -7.4083   -3.2894 C.3       1 MOL        -0.0776
-      5 C5         -1.2774   -2.3688   -0.5599 C.3       1 MOL        -0.0768
-      6 C6         -5.4696   -6.9881   -2.0943 C.3       1 MOL        -0.0768
-      7 C7         -2.0367   -3.6649   -0.2669 C.3       1 MOL        -0.0771
-      8 C8         -4.7181   -5.6718   -2.3184 C.3       1 MOL        -0.0771
-      9 C9         -3.0068   -4.0067   -1.4000 C.3       1 MOL        -0.0767
-     10 C10        -3.8035   -5.2915   -1.1510 C.3       1 MOL        -0.0767
-     11 H1          1.1611   -0.5292    1.0883 H         1 MOL         0.0314
-     12 H2         -0.2491    0.0973    0.2171 H         1 MOL         0.0314
-     13 H3          1.0126   -0.7930   -0.6576 H         1 MOL         0.0314
-     14 H4         -7.6711   -8.9925   -3.8781 H         1 MOL         0.0314
-     15 H5         -6.3563   -9.5254   -2.8168 H         1 MOL         0.0314
-     16 H6         -7.7236   -8.6125   -2.1479 H         1 MOL         0.0314
-     17 H7         -0.8039   -1.9705    1.5125 H         1 MOL         0.0370
-     18 H8          0.4518   -2.8561    0.6439 H         1 MOL         0.0370
-     19 H9         -7.0641   -6.6327   -3.5207 H         1 MOL         0.0370
-     20 H10        -5.6940   -7.5332   -4.1761 H         1 MOL         0.0370
-     21 H11        -0.7448   -2.4621   -1.5142 H         1 MOL         0.0378
-     22 H12        -1.9900   -1.5418   -0.6670 H         1 MOL         0.0378
-     23 H13        -4.7305   -7.7727   -1.8894 H         1 MOL         0.0378
-     24 H14        -6.0975   -6.9056   -1.1987 H         1 MOL         0.0378
-     25 H15        -2.5842   -3.5536    0.6756 H         1 MOL         0.0388
-     26 H16        -1.3224   -4.4864   -0.1340 H         1 MOL         0.0388
-     27 H17        -5.4444   -4.8729   -2.5057 H         1 MOL         0.0388
-     28 H18        -4.1147   -5.7736   -3.2288 H         1 MOL         0.0388
-     29 H19        -2.4405   -4.1315   -2.3314 H         1 MOL         0.0381
-     30 H20        -3.6981   -3.1704   -1.5611 H         1 MOL         0.0381
-     31 H21        -4.3904   -5.1762   -0.2327 H         1 MOL         0.0381
-     32 H22        -3.0908   -6.1062   -0.9732 H         1 MOL         0.0381
+      1 C1          0.4524   -0.7406    0.2814 C.3       1 MOL        -0.0917
+      2 C2         -7.0612   -8.7114   -3.0138 C.3       1 MOL        -0.0916
+      3 C3         -0.2801   -2.0451    0.5523 C.3       1 MOL        -0.0799
+      4 C4         -6.3263   -7.4083   -3.2894 C.3       1 MOL        -0.0799
+      5 C5         -1.2774   -2.3688   -0.5599 C.3       1 MOL        -0.0787
+      6 C6         -5.4696   -6.9881   -2.0943 C.3       1 MOL        -0.0787
+      7 C7         -2.0367   -3.6649   -0.2669 C.3       1 MOL        -0.0778
+      8 C8         -4.7181   -5.6718   -2.3184 C.3       1 MOL        -0.0778
+      9 C9         -3.0068   -4.0067   -1.4000 C.3       1 MOL        -0.0779
+     10 C10        -3.8035   -5.2915   -1.1510 C.3       1 MOL        -0.0779
+     11 H1          0.9826   -0.7951   -0.6746 H         1 MOL         0.0327
+     12 H2          1.1870   -0.5329    1.0660 H         1 MOL         0.0327
+     13 H3         -0.2474    0.0998    0.2342 H         1 MOL         0.0327
+     14 H4         -6.3469   -9.5069   -2.7790 H         1 MOL         0.0327
+     15 H5         -7.7425   -8.6055   -2.1636 H         1 MOL         0.0327
+     16 H6         -7.6445   -9.0246   -3.8855 H         1 MOL         0.0327
+     17 H7         -0.8039   -1.9705    1.5125 H         1 MOL         0.0376
+     18 H8          0.4518   -2.8561    0.6439 H         1 MOL         0.0376
+     19 H9         -7.0641   -6.6327   -3.5207 H         1 MOL         0.0376
+     20 H10        -5.6940   -7.5332   -4.1761 H         1 MOL         0.0376
+     21 H11        -0.7448   -2.4621   -1.5142 H         1 MOL         0.0386
+     22 H12        -1.9900   -1.5418   -0.6670 H         1 MOL         0.0386
+     23 H13        -4.7305   -7.7727   -1.8894 H         1 MOL         0.0386
+     24 H14        -6.0975   -6.9056   -1.1987 H         1 MOL         0.0386
+     25 H15        -2.5842   -3.5536    0.6756 H         1 MOL         0.0389
+     26 H16        -1.3224   -4.4864   -0.1340 H         1 MOL         0.0389
+     27 H17        -5.4444   -4.8729   -2.5057 H         1 MOL         0.0389
+     28 H18        -4.1147   -5.7736   -3.2288 H         1 MOL         0.0389
+     29 H19        -2.4405   -4.1315   -2.3314 H         1 MOL         0.0389
+     30 H20        -3.6981   -3.1704   -1.5611 H         1 MOL         0.0389
+     31 H21        -4.3904   -5.1762   -0.2327 H         1 MOL         0.0389
+     32 H22        -3.0908   -6.1062   -0.9732 H         1 MOL         0.0389
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/mol2files_sybyl/mobley_2198613.mol2 b/tripos_mol2/mobley_2198613.mol2
similarity index 64%
rename from mol2files_sybyl/mobley_2198613.mol2
rename to tripos_mol2/mobley_2198613.mol2
index 963ae438..3c8fe597 100644
--- a/mol2files_sybyl/mobley_2198613.mol2
+++ b/tripos_mol2/mobley_2198613.mol2
@@ -5,14 +5,14 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.1543   -0.7247    0.8062 C.3       1 MOL        -0.1042
-      2 C2          1.3672   -0.3680    1.6395 C.3       1 MOL         0.0412
-      3 Cl1         2.8321   -0.3570    0.6342 Cl        1 MOL        -0.2030
-      4 H1         -0.7442   -0.7295    1.4311 H         1 MOL         0.0475
-      5 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0475
-      6 H3          0.2588   -1.7188    0.3591 H         1 MOL         0.0475
-      7 H4          1.5144   -1.0958    2.4424 H         1 MOL         0.0617
-      8 H5          1.2550    0.6252    2.0832 H         1 MOL         0.0617
+      1 C1          0.1543   -0.7247    0.8062 C.3       1 MOL        -0.1068
+      2 C2          1.3672   -0.3680    1.6395 C.3       1 MOL         0.0383
+      3 Cl1         2.8321   -0.3570    0.6342 Cl        1 MOL        -0.2025
+      4 H1          0.0170    0.0099    0.0066 H         1 MOL         0.0487
+      5 H2          0.2678   -1.7101    0.3424 H         1 MOL         0.0487
+      6 H3         -0.7560   -0.7343    1.4146 H         1 MOL         0.0487
+      7 H4          1.5144   -1.0958    2.4424 H         1 MOL         0.0624
+      8 H5          1.2550    0.6252    2.0832 H         1 MOL         0.0624
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_2213823.mol2 b/tripos_mol2/mobley_2213823.mol2
similarity index 57%
rename from mol2files_sybyl/mobley_2213823.mol2
rename to tripos_mol2/mobley_2213823.mol2
index eb9f0f3c..189f939c 100644
--- a/mol2files_sybyl/mobley_2213823.mol2
+++ b/tripos_mol2/mobley_2213823.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-3_methylpentane
+3-methylpentane
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.3901   -0.9757   -0.3684 C.3       1 MOL        -0.0892
-      2 C2         -1.2993   -4.9745   -3.1039 C.3       1 MOL        -0.0892
-      3 C3          0.5423   -3.9826   -0.8792 C.3       1 MOL        -0.0868
-      4 C4         -0.7741   -1.8070   -0.8892 C.3       1 MOL        -0.0742
-      5 C5         -1.6015   -3.7656   -2.2290 C.3       1 MOL        -0.0742
-      6 C6         -0.3423   -3.0436   -1.7051 C.3       1 MOL        -0.0637
-      7 H1          1.0672   -0.6943   -1.1809 H         1 MOL         0.0315
-      8 H2          0.0158   -0.0561    0.0935 H         1 MOL         0.0315
-      9 H3          0.9626   -1.5141    0.3920 H         1 MOL         0.0315
-     10 H4         -2.2267   -5.3645   -3.5358 H         1 MOL         0.0315
-     11 H5         -0.8401   -5.7840   -2.5296 H         1 MOL         0.0315
-     12 H6         -0.6293   -4.7068   -3.9271 H         1 MOL         0.0315
-     13 H7          0.0068   -4.3596   -0.0015 H         1 MOL         0.0322
-     14 H8          1.4483   -3.4766   -0.5330 H         1 MOL         0.0322
-     15 H9          0.8738   -4.8417   -1.4699 H         1 MOL         0.0322
-     16 H10        -1.3926   -1.1583   -1.5220 H         1 MOL         0.0372
-     17 H11        -1.4026   -2.1143   -0.0443 H         1 MOL         0.0372
-     18 H12        -2.2324   -4.0792   -1.3884 H         1 MOL         0.0372
-     19 H13        -2.1967   -3.0617   -2.8239 H         1 MOL         0.0372
-     20 H14         0.2398   -2.6982   -2.5696 H         1 MOL         0.0432
+      1 C1          0.3901   -0.9757   -0.3684 C.3       1 MOL        -0.0918
+      2 C2         -1.2993   -4.9745   -3.1039 C.3       1 MOL        -0.0918
+      3 C3          0.5423   -3.9826   -0.8792 C.3       1 MOL        -0.0901
+      4 C4         -0.7741   -1.8070   -0.8892 C.3       1 MOL        -0.0773
+      5 C5         -1.6015   -3.7656   -2.2290 C.3       1 MOL        -0.0773
+      6 C6         -0.3423   -3.0436   -1.7051 C.3       1 MOL        -0.0641
+      7 H1          1.0451   -1.5739    0.2727 H         1 MOL         0.0327
+      8 H2          0.9872   -0.6019   -1.2067 H         1 MOL         0.0327
+      9 H3          0.0443   -0.1076    0.1996 H         1 MOL         0.0327
+     10 H4         -0.6693   -4.6766   -3.9484 H         1 MOL         0.0327
+     11 H5         -2.2124   -5.4133   -3.5158 H         1 MOL         0.0327
+     12 H6         -0.7654   -5.7453   -2.5392 H         1 MOL         0.0327
+     13 H7          0.0075   -4.3578   -0.0004 H         1 MOL         0.0336
+     14 H8          1.4493   -3.4772   -0.5348 H         1 MOL         0.0336
+     15 H9          0.8720   -4.8428   -1.4692 H         1 MOL         0.0336
+     16 H10        -1.3926   -1.1583   -1.5220 H         1 MOL         0.0374
+     17 H11        -1.4026   -2.1143   -0.0443 H         1 MOL         0.0374
+     18 H12        -2.2324   -4.0792   -1.3884 H         1 MOL         0.0374
+     19 H13        -2.1967   -3.0617   -2.8239 H         1 MOL         0.0374
+     20 H14         0.2398   -2.6982   -2.5696 H         1 MOL         0.0461
 @<TRIPOS>BOND
      1    1    4 1
      2    2    5 1
diff --git a/tripos_mol2/mobley_2245668.mol2 b/tripos_mol2/mobley_2245668.mol2
new file mode 100644
index 00000000..68da22c0
--- /dev/null
+++ b/tripos_mol2/mobley_2245668.mol2
@@ -0,0 +1,37 @@
+@<TRIPOS>MOLECULE
+2-methylpropan-1-ol
+   15    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9983   -0.3578   -0.2742 C.3       1 MOL        -0.0898
+      2 C2          1.1578    1.1798   -2.2511 C.3       1 MOL        -0.0898
+      3 C3          1.9991    1.9493   -0.0132 C.3       1 MOL         0.1334
+      4 C4          1.8182    0.7470   -0.9439 C.3       1 MOL        -0.0685
+      5 O1          2.6754    1.5475    1.1709 O.3       1 MOL        -0.6017
+      6 H1         -0.0051    0.0026   -0.0230 H         1 MOL         0.0365
+      7 H2          1.4754   -0.7007    0.6503 H         1 MOL         0.0365
+      8 H3          0.8826   -1.2218   -0.9368 H         1 MOL         0.0365
+      9 H4          0.1652    1.6031   -2.0643 H         1 MOL         0.0365
+     10 H5          1.0346    0.3259   -2.9257 H         1 MOL         0.0365
+     11 H6          1.7569    1.9371   -2.7683 H         1 MOL         0.0365
+     12 H7          2.6000    2.7249   -0.4995 H         1 MOL         0.0202
+     13 H8          1.0323    2.3812    0.2672 H         1 MOL         0.0202
+     14 H9          2.8075    0.3294   -1.1709 H         1 MOL         0.0590
+     15 H10         2.7651    2.3400    1.7245 H         1 MOL         0.3980
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 1
+     4    3    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    5   15 1
diff --git a/tripos_mol2/mobley_2261979.mol2 b/tripos_mol2/mobley_2261979.mol2
new file mode 100644
index 00000000..09a2f368
--- /dev/null
+++ b/tripos_mol2/mobley_2261979.mol2
@@ -0,0 +1,54 @@
+@<TRIPOS>MOLECULE
+1,2-dihydroacenaphthylene
+   22    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          5.8396   -0.4217    0.1828 C.ar      1 MOL        -0.1229
+      2 C2          0.9730   -0.4472    0.1877 C.ar      1 MOL        -0.1229
+      3 C3          4.6656    0.2964   -0.1182 C.ar      1 MOL        -0.1196
+      4 C4          2.1388    0.2832   -0.1157 C.ar      1 MOL        -0.1196
+      5 C5          5.7819   -1.7171    0.7233 C.ar      1 MOL        -0.1215
+      6 C6          1.0452   -1.7419    0.7281 C.ar      1 MOL        -0.1215
+      7 C7          3.4054   -0.2823    0.1219 C.ar      1 MOL        -0.0207
+      8 C8          3.4127   -1.5710    0.6597 C.ar      1 MOL        -0.0634
+      9 C9          4.5422   -2.2856    0.9594 C.ar      1 MOL        -0.0699
+     10 C10         2.2914   -2.2975    0.9613 C.ar      1 MOL        -0.0699
+     11 C11         4.2011   -3.6339    1.5210 C.3       1 MOL        -0.0335
+     12 C12         2.6477   -3.6418    1.5232 C.3       1 MOL        -0.0335
+     13 H1          6.8072    0.0357   -0.0073 H         1 MOL         0.1289
+     14 H2          0.0003    0.0002   -0.0002 H         1 MOL         0.1289
+     15 H3          4.7430    1.2967   -0.5359 H         1 MOL         0.1320
+     16 H4          2.0501    1.2828   -0.5328 H         1 MOL         0.1320
+     17 H5          6.6963   -2.2563    0.9491 H         1 MOL         0.1343
+     18 H6          0.1370   -2.2904    0.9561 H         1 MOL         0.1343
+     19 H7          4.5931   -4.4362    0.8876 H         1 MOL         0.0572
+     20 H8          4.5916   -3.7482    2.5374 H         1 MOL         0.0572
+     21 H9          2.2609   -3.7597    2.5406 H         1 MOL         0.0572
+     22 H10         2.2624   -4.4483    0.8910 H         1 MOL         0.0572
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    6 ar
+     5    3    7 ar
+     6    4    7 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7    8 ar
+    10    8    9 ar
+    11    8   10 ar
+    12    9   11 1
+    13   10   12 1
+    14   11   12 1
+    15    1   13 1
+    16    2   14 1
+    17    3   15 1
+    18    4   16 1
+    19    5   17 1
+    20    6   18 1
+    21   11   19 1
+    22   11   20 1
+    23   12   21 1
+    24   12   22 1
diff --git a/tripos_mol2/mobley_2269032.mol2 b/tripos_mol2/mobley_2269032.mol2
new file mode 100644
index 00000000..6e604a5a
--- /dev/null
+++ b/tripos_mol2/mobley_2269032.mol2
@@ -0,0 +1,71 @@
+@<TRIPOS>MOLECULE
+(2S)-2-(6-methoxy-2-naphthyl)propanoic acid
+   31    32     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1234
+      2 C2          3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.0833
+      3 C3         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.0940
+      4 C4          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.1849
+      5 C5          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.0924
+      6 C6          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1593
+      7 C7          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0687
+      8 C8          1.2560   -3.6839    0.1403 C.ar      1 MOL         0.0030
+      9 C9          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.0939
+     10 C10         3.0228   -5.3167   -0.2210 C.ar      1 MOL         0.1259
+     11 C11         0.6611    1.3117    0.9118 C.2       1 MOL         0.6349
+     12 C12        -0.1414    0.9811   -1.4362 C.3       1 MOL        -0.0894
+     13 C13         4.7996   -6.8512   -0.6003 C.3       1 MOL         0.1142
+     14 C14        -0.1316    0.3829   -0.0147 C.3       1 MOL        -0.0526
+     15 O1          1.6037    0.9545    1.6065 O.2       1 MOL        -0.5369
+     16 O2          0.2069    2.5928    0.8990 O.3       1 MOL        -0.6169
+     17 O3          3.4615   -6.6043   -0.1713 O.3       1 MOL        -0.3268
+     18 H1         -0.7268   -4.1250    0.9039 H         1 MOL         0.1371
+     19 H2          4.0988   -2.2188   -1.0857 H         1 MOL         0.1325
+     20 H3         -1.5094   -1.8015    0.8122 H         1 MOL         0.1389
+     21 H4          4.8816   -4.5455   -0.9930 H         1 MOL         0.1391
+     22 H5          2.3000   -0.5395   -0.7204 H         1 MOL         0.1303
+     23 H6          1.0745   -5.8059    0.5379 H         1 MOL         0.1511
+     24 H7          0.8613    0.9895   -1.8776 H         1 MOL         0.0512
+     25 H8         -0.7995    0.4016   -2.0928 H         1 MOL         0.0512
+     26 H9         -0.4963    2.0177   -1.4398 H         1 MOL         0.0512
+     27 H10         5.0212   -7.9174   -0.5095 H         1 MOL         0.0445
+     28 H11         5.4929   -6.2706    0.0134 H         1 MOL         0.0445
+     29 H12         4.8995   -6.5483   -1.6452 H         1 MOL         0.0445
+     30 H13        -1.1783    0.4161    0.3462 H         1 MOL         0.0851
+     31 H14         0.6869    3.2148    1.4861 H         1 MOL         0.4434
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    8 ar
+     3    2    4 ar
+     4    2    7 ar
+     5    3    9 ar
+     6    4   10 ar
+     7    5    7 ar
+     8    5    9 ar
+     9    6    8 ar
+    10    6   10 ar
+    11    7    8 ar
+    12    9   14 1
+    13   10   17 1
+    14   11   14 1
+    15   11   15 2
+    16   11   16 1
+    17   12   14 1
+    18   13   17 1
+    19    1   18 1
+    20    2   19 1
+    21    3   20 1
+    22    4   21 1
+    23    5   22 1
+    24    6   23 1
+    25   12   24 1
+    26   12   25 1
+    27   12   26 1
+    28   13   27 1
+    29   13   28 1
+    30   13   29 1
+    31   14   30 1
+    32   16   31 1
diff --git a/tripos_mol2/mobley_2279874.mol2 b/tripos_mol2/mobley_2279874.mol2
new file mode 100644
index 00000000..4b2af5ab
--- /dev/null
+++ b/tripos_mol2/mobley_2279874.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+trimethoxymethane
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6613    0.2820   -0.8336 C.3       1 MOL         0.1210
+      2 C2         -0.8937   -1.5019   -4.5009 C.3       1 MOL         0.1210
+      3 C3          0.7722    2.3286   -3.5750 C.3       1 MOL         0.1210
+      4 C4         -0.6863    0.4751   -3.1994 C.3       1 MOL         0.5008
+      5 O1          0.0234    0.0004   -2.0470 O.3       1 MOL        -0.4177
+      6 O2         -0.2849   -0.2223   -4.3889 O.3       1 MOL        -0.4177
+      7 O3         -0.5679    1.8974   -3.3756 O.3       1 MOL        -0.4177
+      8 H1         -0.0807   -0.0988    0.0102 H         1 MOL         0.0386
+      9 H2         -1.6475   -0.1885   -0.8530 H         1 MOL         0.0386
+     10 H3         -0.7779    1.3638   -0.7340 H         1 MOL         0.0386
+     11 H4         -0.5557   -1.9879   -5.4195 H         1 MOL         0.0386
+     12 H5         -1.9807   -1.3894   -4.5143 H         1 MOL         0.0386
+     13 H6         -0.6029   -2.1104   -3.6413 H         1 MOL         0.0386
+     14 H7          0.7916    3.4138   -3.7015 H         1 MOL         0.0386
+     15 H8          1.1850    1.8403   -4.4614 H         1 MOL         0.0386
+     16 H9          1.3675    2.0553   -2.7005 H         1 MOL         0.0386
+     17 H10        -1.7581    0.2871   -3.0579 H         1 MOL         0.0421
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    6 1
+     3    3    7 1
+     4    4    5 1
+     5    4    6 1
+     6    4    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
diff --git a/mol2files_sybyl/mobley_2294995.mol2 b/tripos_mol2/mobley_2294995.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_2294995.mol2
rename to tripos_mol2/mobley_2294995.mol2
index 3ea0dd3d..d0ee733c 100644
--- a/mol2files_sybyl/mobley_2294995.mol2
+++ b/tripos_mol2/mobley_2294995.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-ethyl_formate
+ethyl formate
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.1979    2.3853   -2.2392 C.2       1 MOL         0.6249
-      2 C2          1.0616   -0.2681   -0.0006 C.3       1 MOL        -0.1147
-      3 C3          1.9101    0.9126   -0.4220 C.3       1 MOL         0.1347
-      4 O1          3.1000    3.0130   -1.7072 O.2       1 MOL        -0.5135
-      5 O2          1.5170    1.3236   -1.7228 O.3       1 MOL        -0.4406
-      6 H1          1.8053    2.6060   -3.2438 H         1 MOL         0.0570
-      7 H2          1.3397   -0.6112    0.9998 H         1 MOL         0.0490
-      8 H3          0.0000    0.0000    0.0000 H         1 MOL         0.0490
-      9 H4          1.1797   -1.0988   -0.7043 H         1 MOL         0.0490
-     10 H5          2.9684    0.6361   -0.4446 H         1 MOL         0.0526
-     11 H6          1.7730    1.7499    0.2687 H         1 MOL         0.0526
+      1 C1          2.1979    2.3853   -2.2392 C.2       1 MOL         0.6293
+      2 C2          1.0616   -0.2681   -0.0006 C.3       1 MOL        -0.1230
+      3 C3          1.9101    0.9126   -0.4220 C.3       1 MOL         0.1320
+      4 O1          3.1000    3.0130   -1.7072 O.2       1 MOL        -0.5411
+      5 O2          1.5170    1.3236   -1.7228 O.3       1 MOL        -0.4490
+      6 H1          1.8053    2.6060   -3.2438 H         1 MOL         0.0787
+      7 H2          0.0022    0.0017    0.0240 H         1 MOL         0.0482
+      8 H3          1.1969   -1.1069   -0.6913 H         1 MOL         0.0482
+      9 H4          1.3591   -0.6222    0.9921 H         1 MOL         0.0482
+     10 H5          2.9684    0.6361   -0.4446 H         1 MOL         0.0642
+     11 H6          1.7730    1.7499    0.2687 H         1 MOL         0.0642
 @<TRIPOS>BOND
      1    1    4 2
      2    1    5 1
diff --git a/tripos_mol2/mobley_2295058.mol2 b/tripos_mol2/mobley_2295058.mol2
new file mode 100644
index 00000000..4c4e5559
--- /dev/null
+++ b/tripos_mol2/mobley_2295058.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+methyl 4-hydroxybenzoate
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0515
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0515
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1902
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1902
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1465
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1443
+      7 C7          4.0457   -2.2285   -0.0938 C.2       1 MOL         0.6480
+      8 C8          6.1157   -3.3767    0.2045 C.3       1 MOL         0.1241
+      9 O1          4.1678   -2.2560   -1.3257 O.2       1 MOL        -0.5264
+     10 O2         -0.2886    0.0750    2.6125 O.3       1 MOL        -0.4919
+     11 O3          4.9583   -2.7585    0.7770 O.3       1 MOL        -0.4345
+     12 H1          1.9078   -1.0136   -1.1990 H         1 MOL         0.1458
+     13 H2          3.6806   -2.1126    2.5729 H         1 MOL         0.1458
+     14 H3          0.0026   -0.0015   -0.0059 H         1 MOL         0.1492
+     15 H4          1.7717   -1.0984    3.7617 H         1 MOL         0.1492
+     16 H5          6.7591   -3.7562    1.0021 H         1 MOL         0.0509
+     17 H6          6.6590   -2.6458   -0.3997 H         1 MOL         0.0509
+     18 H7          5.7978   -4.2072   -0.4303 H         1 MOL         0.0509
+     19 H8         -0.9231    0.4452    1.9782 H         1 MOL         0.4235
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   10 1
+     9    7    9 2
+    10    7   11 1
+    11    8   11 1
+    12    1   12 1
+    13    2   13 1
+    14    3   14 1
+    15    4   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19   10   19 1
diff --git a/mol2files_sybyl/mobley_2310185.mol2 b/tripos_mol2/mobley_2310185.mol2
similarity index 60%
rename from mol2files_sybyl/mobley_2310185.mol2
rename to tripos_mol2/mobley_2310185.mol2
index 6d92234e..b7a3f799 100644
--- a/mol2files_sybyl/mobley_2310185.mol2
+++ b/tripos_mol2/mobley_2310185.mol2
@@ -5,15 +5,15 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.0616   -0.2681   -0.0006 C.3       1 MOL        -0.1329
-      2 C2          1.9101    0.9126   -0.4220 C.3       1 MOL         0.1287
-      3 O1          1.5170    1.3236   -1.7228 O.3       1 MOL        -0.6015
-      4 H1          1.3397   -0.6112    0.9998 H         1 MOL         0.0414
-      5 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0414
-      6 H3          1.1797   -1.0988   -0.7043 H         1 MOL         0.0414
-      7 H4          2.9684    0.6361   -0.4446 H         1 MOL         0.0423
-      8 H5          1.7730    1.7499    0.2687 H         1 MOL         0.0423
-      9 H6          2.1582    0.9419   -2.3447 H         1 MOL         0.3967
+      1 C1          1.0616   -0.2681   -0.0006 C.3       1 MOL        -0.1358
+      2 C2          1.9101    0.9126   -0.4220 C.3       1 MOL         0.1261
+      3 O1          1.5170    1.3236   -1.7228 O.3       1 MOL        -0.6000
+      4 H1          0.0022    0.0017    0.0240 H         1 MOL         0.0424
+      5 H2          1.1969   -1.1069   -0.6913 H         1 MOL         0.0424
+      6 H3          1.3591   -0.6222    0.9921 H         1 MOL         0.0424
+      7 H4          2.9684    0.6361   -0.4446 H         1 MOL         0.0434
+      8 H5          1.7730    1.7499    0.2687 H         1 MOL         0.0434
+      9 H6          1.6590    0.5652   -2.3129 H         1 MOL         0.3959
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_2316618.mol2 b/tripos_mol2/mobley_2316618.mol2
new file mode 100644
index 00000000..10aee88c
--- /dev/null
+++ b/tripos_mol2/mobley_2316618.mol2
@@ -0,0 +1,76 @@
+@<TRIPOS>MOLECULE
+1-(2-hydroxyethylamino)anthracene-9,10-dione
+   33    35     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2904   -1.6865   -0.3516 C.ar      1 MOL        -0.1192
+      2 C2          0.9563   -0.4630    0.2256 C.ar      1 MOL        -0.1178
+      3 C3          7.7766   -1.5826    3.1822 C.ar      1 MOL        -0.0701
+      4 C4          2.5179   -2.2839   -0.0640 C.ar      1 MOL        -0.0859
+      5 C5          1.8484    0.1684    1.0928 C.ar      1 MOL        -0.0880
+      6 C6          6.8845   -2.2140    2.3149 C.ar      1 MOL        -0.1416
+      7 C7          7.4425   -0.3591    3.7594 C.ar      1 MOL        -0.1913
+      8 C8          3.4160   -1.6538    0.8057 C.ar      1 MOL        -0.1273
+      9 C9          3.0812   -0.4277    1.3842 C.ar      1 MOL        -0.1283
+     10 C10         5.6516   -1.6180    2.0237 C.ar      1 MOL        -0.0819
+     11 C11         5.3168   -0.3919    2.6022 C.ar      1 MOL        -0.2212
+     12 C12         6.2150    0.2382    3.4720 C.ar      1 MOL         0.2443
+     13 C13         4.7134   -2.2938    1.1043 C.2       1 MOL         0.5828
+     14 C14         4.0194    0.2481    2.3036 C.2       1 MOL         0.6033
+     15 C15         6.8690    2.1141    4.9816 C.3       1 MOL         0.2022
+     16 C16         6.2653    3.4045    5.5052 C.3       1 MOL         0.1191
+     17 N1          5.9467    1.4787    4.0953 N.pl3     1 MOL        -0.7624
+     18 O1          5.0075   -3.3691    0.5970 O.2       1 MOL        -0.5253
+     19 O2          3.6911    1.3222    2.7914 O.2       1 MOL        -0.5783
+     20 O3          6.0170    4.2853    4.4169 O.3       1 MOL        -0.5979
+     21 H1          0.5941   -2.1759   -1.0263 H         1 MOL         0.1394
+     22 H2          0.0002    0.0001   -0.0002 H         1 MOL         0.1411
+     23 H3          8.7334   -2.0451    3.4074 H         1 MOL         0.1404
+     24 H4          2.7545   -3.2381   -0.5267 H         1 MOL         0.1594
+     25 H5          1.5620    1.1218    1.5285 H         1 MOL         0.1612
+     26 H6          7.1685   -3.1675    1.8781 H         1 MOL         0.1603
+     27 H7          8.1494    0.1194    4.4330 H         1 MOL         0.1441
+     28 H8          7.7968    2.3041    4.4326 H         1 MOL         0.0550
+     29 H9          7.0760    1.4276    5.8081 H         1 MOL         0.0550
+     30 H10         6.9668    3.8974    6.1855 H         1 MOL         0.0340
+     31 H11         5.3236    3.2231    6.0333 H         1 MOL         0.0340
+     32 H12         5.0651    1.9055    3.8892 H         1 MOL         0.4523
+     33 H13         5.6334    5.0935    4.7935 H         1 MOL         0.4085
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   12 ar
+    10    8    9 ar
+    11    8   13 1
+    12    9   14 1
+    13   10   11 ar
+    14   10   13 1
+    15   11   12 ar
+    16   11   14 1
+    17   12   17 1
+    18   13   18 2
+    19   14   19 2
+    20   15   16 1
+    21   15   17 1
+    22   16   20 1
+    23    1   21 1
+    24    2   22 1
+    25    3   23 1
+    26    4   24 1
+    27    5   25 1
+    28    6   26 1
+    29    7   27 1
+    30   15   28 1
+    31   15   29 1
+    32   16   30 1
+    33   16   31 1
+    34   17   32 1
+    35   20   33 1
diff --git a/tripos_mol2/mobley_2328633.mol2 b/tripos_mol2/mobley_2328633.mol2
new file mode 100644
index 00000000..02218afe
--- /dev/null
+++ b/tripos_mol2/mobley_2328633.mol2
@@ -0,0 +1,68 @@
+@<TRIPOS>MOLECULE
+pentylcyclopentane
+   30    30     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2059    0.4420   -0.8625 C.3       1 MOL        -0.0812
+      2 C2         -1.5957    0.0196   -1.3422 C.3       1 MOL        -0.0812
+      3 C3          0.7547    0.1089   -2.0000 C.3       1 MOL        -0.0784
+      4 C4         -1.4068   -0.5300   -2.7523 C.3       1 MOL        -0.0784
+      5 C5          0.0448   -0.9981   -2.7731 C.3       1 MOL        -0.0702
+      6 C6          0.1646   -3.7626   -8.4974 C.3       1 MOL        -0.0926
+      7 C7          0.5910   -1.1933   -4.1767 C.3       1 MOL        -0.0692
+      8 C8         -0.3822   -3.5677   -7.0922 C.3       1 MOL        -0.0794
+      9 C9         -0.1723   -2.2839   -4.9279 C.3       1 MOL        -0.0783
+     10 C10         0.4022   -2.5008   -6.3288 C.3       1 MOL        -0.0788
+     11 H1         -0.1688    1.5066   -0.6097 H         1 MOL         0.0402
+     12 H2          0.0613   -0.1191    0.0405 H         1 MOL         0.0402
+     13 H3         -1.9949   -0.7574   -0.6802 H         1 MOL         0.0402
+     14 H4         -2.3027    0.8551   -1.3308 H         1 MOL         0.0402
+     15 H5          0.9009    0.9943   -2.6310 H         1 MOL         0.0422
+     16 H6          1.7358   -0.2044   -1.6295 H         1 MOL         0.0422
+     17 H7         -2.1096   -1.3389   -2.9744 H         1 MOL         0.0422
+     18 H8         -1.5706    0.2690   -3.4860 H         1 MOL         0.0422
+     19 H9          0.1305   -1.9418   -2.2181 H         1 MOL         0.0475
+     20 H10         0.1327   -2.8266   -9.0644 H         1 MOL         0.0323
+     21 H11         1.2015   -4.1127   -8.4696 H         1 MOL         0.0323
+     22 H12        -0.4308   -4.5066   -9.0358 H         1 MOL         0.0323
+     23 H13         1.6532   -1.4567   -4.1155 H         1 MOL         0.0397
+     24 H14         0.5224   -0.2461   -4.7241 H         1 MOL         0.0397
+     25 H15        -0.3360   -4.5211   -6.5532 H         1 MOL         0.0382
+     26 H16        -1.4384   -3.2806   -7.1540 H         1 MOL         0.0382
+     27 H17        -1.2306   -2.0059   -5.0038 H         1 MOL         0.0401
+     28 H18        -0.1245   -3.2222   -4.3618 H         1 MOL         0.0401
+     29 H19         1.4539   -2.8025   -6.2521 H         1 MOL         0.0389
+     30 H20         0.3768   -1.5567   -6.8866 H         1 MOL         0.0389
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    5    7 1
+     7    6    8 1
+     8    7    9 1
+     9    8   10 1
+    10    9   10 1
+    11    1   11 1
+    12    1   12 1
+    13    2   13 1
+    14    2   14 1
+    15    3   15 1
+    16    3   16 1
+    17    4   17 1
+    18    4   18 1
+    19    5   19 1
+    20    6   20 1
+    21    6   21 1
+    22    6   22 1
+    23    7   23 1
+    24    7   24 1
+    25    8   25 1
+    26    8   26 1
+    27    9   27 1
+    28    9   28 1
+    29   10   29 1
+    30   10   30 1
diff --git a/mol2files_sybyl/mobley_2341732.mol2 b/tripos_mol2/mobley_2341732.mol2
similarity index 66%
rename from mol2files_sybyl/mobley_2341732.mol2
rename to tripos_mol2/mobley_2341732.mol2
index d31c7cb9..9f55bfa0 100644
--- a/mol2files_sybyl/mobley_2341732.mol2
+++ b/tripos_mol2/mobley_2341732.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-methyl_pentanoate
+methyl pentanoate
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.1308    1.0102    4.6318 C.2       1 MOL         0.6279
-      2 C2         -0.5097    0.8297    0.3440 C.3       1 MOL        -0.0908
-      3 C3          3.2200    1.0848    6.7312 C.3       1 MOL         0.1285
-      4 C4          0.7559    1.0090    4.0034 C.3       1 MOL        -0.1247
-      5 C5         -0.5734    0.9185    1.8603 C.3       1 MOL        -0.0796
-      6 C6          0.8236    0.9589    2.4780 C.3       1 MOL        -0.0751
-      7 O1          3.1875    0.9580    4.0177 O.2       1 MOL        -0.5396
-      8 O2          1.9958    1.0770    5.9897 O.3       1 MOL        -0.4430
-      9 H1          0.0115    1.6948   -0.0782 H         1 MOL         0.0339
-     10 H2          0.0151   -0.0768    0.0261 H         1 MOL         0.0339
-     11 H3         -1.5196    0.8028   -0.0769 H         1 MOL         0.0339
-     12 H4          3.8145    1.9559    6.4453 H         1 MOL         0.0495
-     13 H5          3.7769    0.1670    6.5265 H         1 MOL         0.0495
-     14 H6          2.9891    1.1383    7.7978 H         1 MOL         0.0495
-     15 H7          0.2103    0.1356    4.3781 H         1 MOL         0.0769
-     16 H8          0.2347    1.9194    4.3202 H         1 MOL         0.0769
-     17 H9         -1.1328    1.8173    2.1450 H         1 MOL         0.0424
-     18 H10        -1.1273    0.0554    2.2477 H         1 MOL         0.0424
-     19 H11         1.3685    1.8348    2.1037 H         1 MOL         0.0539
-     20 H12         1.3931    0.0757    2.1623 H         1 MOL         0.0539
+      1 C1          2.1308    1.0102    4.6318 C.2       1 MOL         0.6317
+      2 C2         -0.5097    0.8297    0.3440 C.3       1 MOL        -0.0912
+      3 C3          3.2200    1.0848    6.7312 C.3       1 MOL         0.1257
+      4 C4          0.7559    1.0090    4.0034 C.3       1 MOL        -0.1276
+      5 C5         -0.5734    0.9185    1.8603 C.3       1 MOL        -0.0862
+      6 C6          0.8236    0.9589    2.4780 C.3       1 MOL        -0.0748
+      7 O1          3.1875    0.9580    4.0177 O.2       1 MOL        -0.5370
+      8 O2          1.9958    1.0770    5.9897 O.3       1 MOL        -0.4478
+      9 H1          0.0439   -0.0594    0.0258 H         1 MOL         0.0347
+     10 H2         -1.5141    0.7825   -0.0885 H         1 MOL         0.0347
+     11 H3         -0.0043    1.7096   -0.0663 H         1 MOL         0.0347
+     12 H4          2.9990    1.1399    7.8000 H         1 MOL         0.0496
+     13 H5          3.8249    1.9433    6.4286 H         1 MOL         0.0496
+     14 H6          3.7683    0.1633    6.5219 H         1 MOL         0.0496
+     15 H7          0.2103    0.1356    4.3781 H         1 MOL         0.0779
+     16 H8          0.2347    1.9194    4.3202 H         1 MOL         0.0779
+     17 H9         -1.1328    1.8173    2.1450 H         1 MOL         0.0452
+     18 H10        -1.1273    0.0554    2.2477 H         1 MOL         0.0452
+     19 H11         1.3685    1.8348    2.1037 H         1 MOL         0.0540
+     20 H12         1.3931    0.0757    2.1623 H         1 MOL         0.0540
 @<TRIPOS>BOND
      1    1    4 1
      2    1    7 2
diff --git a/tripos_mol2/mobley_2354112.mol2 b/tripos_mol2/mobley_2354112.mol2
new file mode 100644
index 00000000..8e613f49
--- /dev/null
+++ b/tripos_mol2/mobley_2354112.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+3-ethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0949
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1632
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1604
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.2128
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0383
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1248
+      7 C7         -0.1564    1.6038    2.9945 C.3       1 MOL        -0.0894
+      8 C8         -0.3892    0.1293    2.6750 C.3       1 MOL        -0.0410
+      9 O1          3.8889   -2.2327    2.7053 O.3       1 MOL        -0.4984
+     10 H1          1.9181   -1.0203   -1.1978 H         1 MOL         0.1346
+     11 H2          0.0044   -0.0017   -0.0089 H         1 MOL         0.1326
+     12 H3          3.7583   -2.0757    0.0777 H         1 MOL         0.1487
+     13 H4          1.7692   -1.0964    3.7626 H         1 MOL         0.1329
+     14 H5          0.7541    1.7380    3.5884 H         1 MOL         0.0370
+     15 H6         -0.9961    2.0142    3.5639 H         1 MOL         0.0370
+     16 H7         -0.0487    2.1922    2.0770 H         1 MOL         0.0370
+     17 H8         -1.3105    0.0316    2.0784 H         1 MOL         0.0479
+     18 H9         -0.5903   -0.4145    3.6120 H         1 MOL         0.0479
+     19 H10         3.7161   -2.1679    3.6580 H         1 MOL         0.4179
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    8 1
+     8    6    9 1
+     9    7    8 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/mol2files_sybyl/mobley_2364370.mol2 b/tripos_mol2/mobley_2364370.mol2
similarity index 66%
rename from mol2files_sybyl/mobley_2364370.mol2
rename to tripos_mol2/mobley_2364370.mol2
index b61f166b..a5a184f5 100644
--- a/mol2files_sybyl/mobley_2364370.mol2
+++ b/tripos_mol2/mobley_2364370.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-n_butyl_acetate
+butyl acetate
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -5.1171   -3.7748    0.1296 C.2       1 MOL         0.6303
-      2 C2         -6.3469   -3.5924   -0.7073 C.3       1 MOL        -0.1458
-      3 C3          0.4039   -1.0521   -0.1122 C.3       1 MOL        -0.0907
-      4 C4         -0.5795   -2.0238    0.5201 C.3       1 MOL        -0.0766
-      5 C5         -1.9307   -1.9925   -0.1885 C.3       1 MOL        -0.0915
-      6 C6         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1417
-      7 O1         -5.0296   -4.5713    1.0543 O.2       1 MOL        -0.5436
-      8 O2         -4.1328   -2.9264   -0.2974 O.3       1 MOL        -0.4469
-      9 H1         -6.1244   -3.8309   -1.7503 H         1 MOL         0.0743
-     10 H2         -6.7091   -2.5653   -0.6155 H         1 MOL         0.0743
-     11 H3         -7.1297   -4.2699   -0.3541 H         1 MOL         0.0743
-     12 H4          0.5784   -1.2994   -1.1642 H         1 MOL         0.0332
-     13 H5          0.0299   -0.0247   -0.0580 H         1 MOL         0.0332
-     14 H6          1.3649   -1.0917    0.4100 H         1 MOL         0.0332
-     15 H7         -0.1611   -3.0362    0.4794 H         1 MOL         0.0418
-     16 H8         -0.7076   -1.7680    1.5784 H         1 MOL         0.0418
-     17 H9         -2.3650   -0.9865   -0.1342 H         1 MOL         0.0530
-     18 H10        -1.8040   -2.2065   -1.2572 H         1 MOL         0.0530
-     19 H11        -2.5139   -4.0145    0.3363 H         1 MOL         0.0555
-     20 H12        -3.0991   -2.7668    1.4668 H         1 MOL         0.0555
+      1 C1         -5.1171   -3.7748    0.1296 C.2       1 MOL         0.6441
+      2 C2         -6.3469   -3.5924   -0.7073 C.3       1 MOL        -0.1643
+      3 C3          0.4039   -1.0521   -0.1122 C.3       1 MOL        -0.0918
+      4 C4         -0.5795   -2.0238    0.5201 C.3       1 MOL        -0.0771
+      5 C5         -1.9307   -1.9925   -0.1885 C.3       1 MOL        -0.1152
+      6 C6         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1568
+      7 O1         -5.0296   -4.5713    1.0543 O.2       1 MOL        -0.5006
+      8 O2         -4.1328   -2.9264   -0.2974 O.3       1 MOL        -0.4778
+      9 H1         -6.9882   -2.8275   -0.2625 H         1 MOL         0.0747
+     10 H2         -6.8816   -4.5418   -0.7928 H         1 MOL         0.0747
+     11 H3         -6.0577   -3.2648   -1.7102 H         1 MOL         0.0747
+     12 H4          0.0153   -0.0289   -0.0876 H         1 MOL         0.0350
+     13 H5          1.3640   -1.0679    0.4135 H         1 MOL         0.0350
+     14 H6          0.5844   -1.3218   -1.1574 H         1 MOL         0.0350
+     15 H7         -0.1611   -3.0362    0.4794 H         1 MOL         0.0372
+     16 H8         -0.7076   -1.7680    1.5784 H         1 MOL         0.0372
+     17 H9         -2.3650   -0.9865   -0.1342 H         1 MOL         0.0635
+     18 H10        -1.8040   -2.2065   -1.2572 H         1 MOL         0.0635
+     19 H11        -2.5139   -4.0145    0.3363 H         1 MOL         0.0476
+     20 H12        -3.0991   -2.7668    1.4668 H         1 MOL         0.0476
 @<TRIPOS>BOND
      1    1    2 1
      2    1    7 2
diff --git a/tripos_mol2/mobley_2371092.mol2 b/tripos_mol2/mobley_2371092.mol2
new file mode 100644
index 00000000..8bb73e8a
--- /dev/null
+++ b/tripos_mol2/mobley_2371092.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+3,4-dimethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2457
+      2 C2         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3899
+      3 C3          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3947
+      4 C4          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0404
+      5 C5          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.1923
+      6 C6          2.3327    0.9026    1.0254 C.3       1 MOL        -0.0614
+      7 C7          2.8800   -0.2801    3.6700 C.3       1 MOL        -0.0499
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6655
+      9 H1         -0.0080   -0.0054   -0.0013 H         1 MOL         0.1417
+     10 H2         -1.5510   -1.6289    1.0924 H         1 MOL         0.0201
+     11 H3          0.8804   -1.9813    4.3900 H         1 MOL         0.0205
+     12 H4          2.0744    1.9274    1.3174 H         1 MOL         0.0496
+     13 H5          3.3676    0.7031    1.3305 H         1 MOL         0.0496
+     14 H6          2.3043    0.8339   -0.0694 H         1 MOL         0.0496
+     15 H7          3.6958   -0.9697    3.4183 H         1 MOL         0.0466
+     16 H8          3.2139    0.7443    3.4562 H         1 MOL         0.0466
+     17 H9          2.7017   -0.3347    4.7526 H         1 MOL         0.0466
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    8 ar
+     4    3    5 ar
+     5    3    8 ar
+     6    4    5 ar
+     7    4    6 1
+     8    5    7 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/mol2files_sybyl/mobley_2390199.mol2 b/tripos_mol2/mobley_2390199.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_2390199.mol2
rename to tripos_mol2/mobley_2390199.mol2
index e2d88970..bdd1f8a2 100644
--- a/mol2files_sybyl/mobley_2390199.mol2
+++ b/tripos_mol2/mobley_2390199.mol2
@@ -1,32 +1,32 @@
 @<TRIPOS>MOLECULE
-heptan_4_one
+heptan-4-one
    22    21     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.6506    2.6141    2.8467 C.2       1 MOL         0.5594
-      2 C2          1.0139    0.3945    0.1167 C.3       1 MOL        -0.0923
-      3 C3          5.4839    4.5631    4.6448 C.3       1 MOL        -0.0923
-      4 C4          2.5198    1.7872    1.5770 C.3       1 MOL        -0.1790
-      5 C5          4.0251    3.2153    3.0973 C.3       1 MOL        -0.1790
-      6 C6          1.1267    1.1877    1.4083 C.3       1 MOL        -0.0715
-      7 C7          4.0924    4.0014    4.4033 C.3       1 MOL        -0.0715
-      8 O1          1.7088    2.7842    3.6191 O.2       1 MOL        -0.5277
-      9 H1          1.7316   -0.4320    0.1000 H         1 MOL         0.0352
-     10 H2          0.0086   -0.0267    0.0169 H         1 MOL         0.0352
-     11 H3          1.2030    1.0320   -0.7529 H         1 MOL         0.0352
-     12 H4          5.7809    5.2372    3.8350 H         1 MOL         0.0352
-     13 H5          5.5078    5.1274    5.5825 H         1 MOL         0.0352
-     14 H6          6.2245    3.7597    4.7129 H         1 MOL         0.0352
-     15 H7          2.7509    2.4380    0.7263 H         1 MOL         0.0619
-     16 H8          3.2675    0.9874    1.6180 H         1 MOL         0.0619
-     17 H9          4.2633    3.8729    2.2539 H         1 MOL         0.0619
-     18 H10         4.7521    2.3958    3.1172 H         1 MOL         0.0619
-     19 H11         0.8963    0.5322    2.2565 H         1 MOL         0.0488
-     20 H12         0.3739    1.9849    1.4103 H         1 MOL         0.0488
-     21 H13         3.3687    4.8250    4.3819 H         1 MOL         0.0488
-     22 H14         3.8122    3.3554    5.2438 H         1 MOL         0.0488
+      1 C1          2.6506    2.6141    2.8467 C.2       1 MOL         0.5622
+      2 C2          1.0139    0.3945    0.1167 C.3       1 MOL        -0.0934
+      3 C3          5.4839    4.5631    4.6448 C.3       1 MOL        -0.0934
+      4 C4          2.5198    1.7872    1.5770 C.3       1 MOL        -0.1824
+      5 C5          4.0251    3.2153    3.0973 C.3       1 MOL        -0.1824
+      6 C6          1.1267    1.1877    1.4083 C.3       1 MOL        -0.0763
+      7 C7          4.0924    4.0014    4.4033 C.3       1 MOL        -0.0763
+      8 O1          1.7088    2.7842    3.6191 O.2       1 MOL        -0.5300
+      9 H1          1.2388    1.0233   -0.7508 H         1 MOL         0.0337
+     10 H2          1.7202   -0.4417    0.1222 H         1 MOL         0.0337
+     11 H3          0.0055   -0.0134   -0.0062 H         1 MOL         0.0337
+     12 H4          6.2307    3.7630    4.6716 H         1 MOL         0.0337
+     13 H5          5.7575    5.2565    3.8432 H         1 MOL         0.0337
+     14 H6          5.5279    5.1068    5.5940 H         1 MOL         0.0337
+     15 H7          2.7509    2.4380    0.7263 H         1 MOL         0.0634
+     16 H8          3.2675    0.9874    1.6180 H         1 MOL         0.0634
+     17 H9          4.2633    3.8729    2.2539 H         1 MOL         0.0634
+     18 H10         4.7521    2.3958    3.1172 H         1 MOL         0.0634
+     19 H11         0.8963    0.5322    2.2565 H         1 MOL         0.0541
+     20 H12         0.3739    1.9849    1.4103 H         1 MOL         0.0541
+     21 H13         3.3687    4.8250    4.3819 H         1 MOL         0.0541
+     22 H14         3.8122    3.3554    5.2438 H         1 MOL         0.0541
 @<TRIPOS>BOND
      1    1    4 1
      2    1    5 1
diff --git a/mol2files_sybyl/mobley_2402487.mol2 b/tripos_mol2/mobley_2402487.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_2402487.mol2
rename to tripos_mol2/mobley_2402487.mol2
index 243dd082..6180c372 100644
--- a/mol2files_sybyl/mobley_2402487.mol2
+++ b/tripos_mol2/mobley_2402487.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-diethyl_malonate
+diethyl propanedioate
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.7484   -1.9701   -0.4566 C.2       1 MOL         0.6366
-      2 C2         -3.8574   -3.1506   -1.3112 C.2       1 MOL         0.6366
-      3 C3          0.5833   -0.4812    1.9453 C.3       1 MOL        -0.1130
-      4 C4         -7.1208   -4.8101   -1.1779 C.3       1 MOL        -0.1130
-      5 C5         -3.0694   -2.6259   -0.1356 C.3       1 MOL        -0.1809
-      6 C6          0.0899   -0.8910    0.5740 C.3       1 MOL         0.1424
-      7 C7         -5.8856   -4.2475   -1.8484 C.3       1 MOL         0.1424
-      8 O1         -1.2692   -1.8410   -1.5742 O.2       1 MOL        -0.5007
-      9 O2         -3.5114   -3.0968   -2.4827 O.2       1 MOL        -0.5007
-     10 O3         -1.1775   -1.5421    0.7100 O.3       1 MOL        -0.4534
-     11 O4         -5.0213   -3.6986   -0.8482 O.3       1 MOL        -0.4534
-     12 H1          1.5528    0.0201    1.8774 H         1 MOL         0.0485
-     13 H2         -0.1313    0.1945    2.4266 H         1 MOL         0.0485
-     14 H3          0.6828   -1.3558    2.5968 H         1 MOL         0.0485
-     15 H4         -7.8047   -5.2381   -1.9160 H         1 MOL         0.0485
-     16 H5         -6.8482   -5.5871   -0.4562 H         1 MOL         0.0485
-     17 H6         -7.6471   -4.0283   -0.6203 H         1 MOL         0.0485
-     18 H7         -2.8659   -3.4727    0.5293 H         1 MOL         0.1148
-     19 H8         -3.6913   -1.8821    0.3751 H         1 MOL         0.1148
-     20 H9          0.7938   -1.5845    0.1043 H         1 MOL         0.0592
-     21 H10        -0.0316   -0.0137   -0.0683 H         1 MOL         0.0592
-     22 H11        -6.1581   -3.4552   -2.5520 H         1 MOL         0.0592
-     23 H12        -5.3480   -5.0345   -2.3855 H         1 MOL         0.0592
+      1 C1         -1.7484   -1.9701   -0.4566 C.2       1 MOL         0.6484
+      2 C2         -3.8574   -3.1506   -1.3112 C.2       1 MOL         0.6484
+      3 C3          0.5833   -0.4812    1.9453 C.3       1 MOL        -0.1012
+      4 C4         -7.1208   -4.8101   -1.1779 C.3       1 MOL        -0.1012
+      5 C5         -3.0694   -2.6259   -0.1356 C.3       1 MOL        -0.1866
+      6 C6          0.0899   -0.8910    0.5740 C.3       1 MOL         0.1408
+      7 C7         -5.8856   -4.2475   -1.8484 C.3       1 MOL         0.1408
+      8 O1         -1.2692   -1.8410   -1.5742 O.2       1 MOL        -0.5193
+      9 O2         -3.5114   -3.0968   -2.4827 O.2       1 MOL        -0.5193
+     10 O3         -1.1775   -1.5421    0.7100 O.3       1 MOL        -0.4439
+     11 O4         -5.0213   -3.6986   -0.8482 O.3       1 MOL        -0.4439
+     12 H1         -0.1161    0.2122    2.4205 H         1 MOL         0.0496
+     13 H2          0.7046   -1.3581    2.5898 H         1 MOL         0.0496
+     14 H3          1.5645   -0.0002    1.8744 H         1 MOL         0.0496
+     15 H4         -6.8553   -5.6029   -0.4730 H         1 MOL         0.0496
+     16 H5         -7.6596   -4.0238   -0.6391 H         1 MOL         0.0496
+     17 H6         -7.8127   -5.2170   -1.9229 H         1 MOL         0.0496
+     18 H7         -2.8659   -3.4727    0.5293 H         1 MOL         0.1128
+     19 H8         -3.6913   -1.8821    0.3751 H         1 MOL         0.1128
+     20 H9          0.7938   -1.5845    0.1043 H         1 MOL         0.0534
+     21 H10        -0.0316   -0.0137   -0.0683 H         1 MOL         0.0534
+     22 H11        -6.1581   -3.4552   -2.5520 H         1 MOL         0.0534
+     23 H12        -5.3480   -5.0345   -2.3855 H         1 MOL         0.0534
 @<TRIPOS>BOND
      1    1    5 1
      2    1    8 2
diff --git a/tripos_mol2/mobley_2410897.mol2 b/tripos_mol2/mobley_2410897.mol2
new file mode 100644
index 00000000..cb4a91d1
--- /dev/null
+++ b/tripos_mol2/mobley_2410897.mol2
@@ -0,0 +1,27 @@
+@<TRIPOS>MOLECULE
+ethanamine
+   10     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.4075    0.1872    0.9994 C.3       1 MOL        -0.0949
+      2 C2          1.2109   -0.9764    1.4719 C.3       1 MOL         0.1653
+      3 N1          2.3152   -1.2363    0.5901 N.3       1 MOL        -0.9292
+      4 H1          1.0198    1.0946    0.9602 H         1 MOL         0.0377
+      5 H2         -0.0143   -0.0069    0.0073 H         1 MOL         0.0377
+      6 H3         -0.4236    0.3700    1.6911 H         1 MOL         0.0377
+      7 H4          0.5936   -1.8790    1.5087 H         1 MOL         0.0216
+      8 H5          1.6184   -0.7872    2.4694 H         1 MOL         0.0216
+      9 H6          2.1881   -1.1263   -0.4040 H         1 MOL         0.3512
+     10 H7          3.1282   -1.7143    0.9466 H         1 MOL         0.3512
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    1    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
+     8    3    9 1
+     9    3   10 1
diff --git a/mol2files_sybyl/mobley_2422586.mol2 b/tripos_mol2/mobley_2422586.mol2
similarity index 60%
rename from mol2files_sybyl/mobley_2422586.mol2
rename to tripos_mol2/mobley_2422586.mol2
index 5ca56099..5158a355 100644
--- a/mol2files_sybyl/mobley_2422586.mol2
+++ b/tripos_mol2/mobley_2422586.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-methyl_propyl_ether
+1-methoxypropane
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.0095   -0.6551    0.8768 C.3       1 MOL        -0.0891
-      2 C2          2.5593   -1.9227    4.8099 C.3       1 MOL         0.1186
-      3 C3          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.1008
-      4 C4          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1290
-      5 O1          2.4629   -1.0899    3.6622 O.3       1 MOL        -0.4218
-      6 H1         -0.9084   -0.4406    1.4638 H         1 MOL         0.0345
-      7 H2         -0.0059    0.0088    0.0067 H         1 MOL         0.0345
-      8 H3         -0.0721   -1.6868    0.5167 H         1 MOL         0.0345
-      9 H4          1.6485   -1.8292    5.4064 H         1 MOL         0.0305
-     10 H5          3.4282   -1.6275    5.4035 H         1 MOL         0.0305
-     11 H6          2.6761   -2.9601    4.4876 H         1 MOL         0.0305
-     12 H7          1.3083    0.6043    2.0234 H         1 MOL         0.0470
-     13 H8          2.1333   -0.6260    1.0902 H         1 MOL         0.0470
-     14 H9          0.4147   -1.1588    3.5770 H         1 MOL         0.0374
-     15 H10         1.2712   -2.4035    2.6320 H         1 MOL         0.0374
+      1 C1         -0.0095   -0.6551    0.8768 C.3       1 MOL        -0.0933
+      2 C2          2.5593   -1.9227    4.8099 C.3       1 MOL         0.1169
+      3 C3          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.0843
+      4 C4          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1278
+      5 O1          2.4629   -1.0899    3.6622 O.3       1 MOL        -0.4232
+      6 H1         -0.0920   -1.6965    0.5497 H         1 MOL         0.0348
+      7 H2         -0.8996   -0.4128    1.4659 H         1 MOL         0.0348
+      8 H3         -0.0053   -0.0150   -0.0111 H         1 MOL         0.0348
+      9 H4          3.4824   -1.6961    5.3490 H         1 MOL         0.0319
+     10 H5          2.5527   -2.9713    4.5020 H         1 MOL         0.0319
+     11 H6          1.7033   -1.7309    5.4612 H         1 MOL         0.0319
+     12 H7          1.3083    0.6043    2.0234 H         1 MOL         0.0538
+     13 H8          2.1333   -0.6260    1.0902 H         1 MOL         0.0538
+     14 H9          0.4147   -1.1588    3.5770 H         1 MOL         0.0242
+     15 H10         1.2712   -2.4035    2.6320 H         1 MOL         0.0242
 @<TRIPOS>BOND
      1    1    3 1
      2    2    5 1
diff --git a/tripos_mol2/mobley_242480.mol2 b/tripos_mol2/mobley_242480.mol2
new file mode 100644
index 00000000..af98624d
--- /dev/null
+++ b/tripos_mol2/mobley_242480.mol2
@@ -0,0 +1,66 @@
+@<TRIPOS>MOLECULE
+1,4-diaminoanthracene-9,10-dione
+   28    30     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2904   -1.6865   -0.3516 C.ar      1 MOL        -0.1206
+      2 C2          0.9563   -0.4630    0.2256 C.ar      1 MOL        -0.1205
+      3 C3          2.5179   -2.2839   -0.0640 C.ar      1 MOL        -0.0872
+      4 C4          1.8484    0.1684    1.0928 C.ar      1 MOL        -0.0872
+      5 C5          7.7766   -1.5826    3.1822 C.ar      1 MOL        -0.1420
+      6 C6          7.4425   -0.3591    3.7594 C.ar      1 MOL        -0.1420
+      7 C7          3.4160   -1.6538    0.8057 C.ar      1 MOL        -0.1263
+      8 C8          3.0812   -0.4277    1.3842 C.ar      1 MOL        -0.1263
+      9 C9          5.6516   -1.6180    2.0237 C.ar      1 MOL        -0.1754
+     10 C10         5.3168   -0.3919    2.6022 C.ar      1 MOL        -0.1754
+     11 C11         6.8845   -2.2140    2.3149 C.ar      1 MOL         0.1817
+     12 C12         6.2150    0.2382    3.4720 C.ar      1 MOL         0.1817
+     13 C13         4.7134   -2.2938    1.1043 C.2       1 MOL         0.5982
+     14 C14         4.0194    0.2481    2.3036 C.2       1 MOL         0.5982
+     15 N1          7.2936   -3.4518    1.7678 N.pl3     1 MOL        -0.8339
+     16 N2          5.9471    1.4793    4.0940 N.pl3     1 MOL        -0.8339
+     17 O1          4.9714   -3.3693    0.5787 O.2       1 MOL        -0.5729
+     18 O2          3.6908    1.3216    2.7926 O.2       1 MOL        -0.5729
+     19 H1          0.5938   -2.1759   -1.0262 H         1 MOL         0.1387
+     20 H2          0.0006    0.0006   -0.0008 H         1 MOL         0.1387
+     21 H3          2.7513   -3.2384   -0.5281 H         1 MOL         0.1610
+     22 H4          1.5625    1.1218    1.5289 H         1 MOL         0.1610
+     23 H5          8.7375   -2.0343    3.4167 H         1 MOL         0.1387
+     24 H6          8.1494    0.1196    4.4331 H         1 MOL         0.1387
+     25 H7          8.2058   -3.7975    1.9799 H         1 MOL         0.4200
+     26 H8          6.7009   -3.9087    1.1070 H         1 MOL         0.4200
+     27 H9          6.6115    1.8510    4.7396 H         1 MOL         0.4200
+     28 H10         5.0594    1.9123    3.9483 H         1 MOL         0.4200
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    7 ar
+     5    4    8 ar
+     6    5    6 ar
+     7    5   11 ar
+     8    6   12 ar
+     9    7    8 ar
+    10    7   13 1
+    11    8   14 1
+    12    9   10 ar
+    13    9   11 ar
+    14    9   13 1
+    15   10   12 ar
+    16   10   14 1
+    17   11   15 1
+    18   12   16 1
+    19   13   17 2
+    20   14   18 2
+    21    1   19 1
+    22    2   20 1
+    23    3   21 1
+    24    4   22 1
+    25    5   23 1
+    26    6   24 1
+    27   15   25 1
+    28   15   26 1
+    29   16   27 1
+    30   16   28 1
diff --git a/tripos_mol2/mobley_2451097.mol2 b/tripos_mol2/mobley_2451097.mol2
new file mode 100644
index 00000000..94f44169
--- /dev/null
+++ b/tripos_mol2/mobley_2451097.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+benzonitrile
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.7557   -1.1005    4.1039 C.1       1 MOL         0.2338
+      2 C2          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1070
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1351
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1351
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0907
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0907
+      7 C7          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0188
+      8 N1          1.7198   -1.1184    5.2638 N.1       1 MOL        -0.3638
+      9 H1          1.9173   -1.0213   -1.1980 H         1 MOL         0.1381
+     10 H2         -0.0006   -0.0011    0.0001 H         1 MOL         0.1398
+     11 H3          3.7607   -2.0782    0.0844 H         1 MOL         0.1398
+     12 H4         -0.0838   -0.0331    2.4655 H         1 MOL         0.1448
+     13 H5          3.6929   -2.1195    2.5500 H         1 MOL         0.1448
+@<TRIPOS>BOND
+     1    1    7 1
+     2    1    8 3
+     3    2    3 ar
+     4    2    4 ar
+     5    3    5 ar
+     6    4    6 ar
+     7    5    7 ar
+     8    6    7 ar
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
+    13    6   13 1
diff --git a/tripos_mol2/mobley_2457863.mol2 b/tripos_mol2/mobley_2457863.mol2
new file mode 100644
index 00000000..4d130f6c
--- /dev/null
+++ b/tripos_mol2/mobley_2457863.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+3-methoxyphenol
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0652
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1895
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2405
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.2443
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1547
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1614
+      7 C7          4.9587   -2.8032    1.9527 C.3       1 MOL         0.1135
+      8 O1         -0.2878    0.0771    2.6120 O.3       1 MOL        -0.4964
+      9 O2          3.8880   -2.2341    2.7048 O.3       1 MOL        -0.3274
+     10 H1          1.9183   -1.0199   -1.1979 H         1 MOL         0.1324
+     11 H2          0.0027   -0.0009   -0.0056 H         1 MOL         0.1529
+     12 H3          3.7581   -2.0770    0.0782 H         1 MOL         0.1401
+     13 H4          1.7666   -1.0947    3.7621 H         1 MOL         0.1509
+     14 H5          5.6958   -3.2336    2.6350 H         1 MOL         0.0455
+     15 H6          5.4243   -2.0294    1.3371 H         1 MOL         0.0455
+     16 H7          4.5607   -3.5894    1.3068 H         1 MOL         0.0455
+     17 H8         -0.1740   -0.0167    3.5712 H         1 MOL         0.4208
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    8 1
+     8    6    9 1
+     9    7    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
diff --git a/tripos_mol2/mobley_2481002.mol2 b/tripos_mol2/mobley_2481002.mol2
new file mode 100644
index 00000000..7d1169aa
--- /dev/null
+++ b/tripos_mol2/mobley_2481002.mol2
@@ -0,0 +1,21 @@
+@<TRIPOS>MOLECULE
+trichloro(nitro)methane
+    7     6     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.5772   -0.0296    0.1599 C.3       1 MOL         0.1825
+      2 N1         -0.8845    0.0632   -0.2386 N.pl3     1 MOL         0.2324
+      3 O1         -1.3715   -0.9068   -0.8417 O.3       1 MOL        -0.1473
+      4 O2         -1.5224    1.0842    0.0545 O.2       1 MOL        -0.1473
+      5 Cl1         0.6842   -1.4348    1.2175 Cl        1 MOL        -0.0401
+      6 Cl2         1.4671   -0.2248   -1.3491 Cl        1 MOL        -0.0401
+      7 Cl3         1.0498    1.4486    0.9980 Cl        1 MOL        -0.0401
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    5 1
+     3    1    6 1
+     4    1    7 1
+     5    2    3 1
+     6    2    4 2
diff --git a/tripos_mol2/mobley_2484519.mol2 b/tripos_mol2/mobley_2484519.mol2
new file mode 100644
index 00000000..4ceb4570
--- /dev/null
+++ b/tripos_mol2/mobley_2484519.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+chloromethylbenzene
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1197
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1312
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1312
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1089
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1089
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1044
+      7 C7          1.7548   -1.1014    4.1663 C.3       1 MOL         0.0851
+      8 Cl1         0.5876   -2.3131    4.7413 Cl        1 MOL        -0.1936
+      9 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1329
+     10 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1341
+     11 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1341
+     12 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1356
+     13 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1356
+     14 H6          1.4593   -0.1259    4.5748 H         1 MOL         0.0702
+     15 H7          2.7358   -1.3460    4.5948 H         1 MOL         0.0702
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
+    15    7   15 1
diff --git a/tripos_mol2/mobley_2487143.mol2 b/tripos_mol2/mobley_2487143.mol2
new file mode 100644
index 00000000..9171d2ec
--- /dev/null
+++ b/tripos_mol2/mobley_2487143.mol2
@@ -0,0 +1,45 @@
+@<TRIPOS>MOLECULE
+hexan-2-one
+   19    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2122   -0.7902    1.6756 C.2       1 MOL         0.5623
+      2 C2          0.0180   -0.0066    1.0982 C.3       1 MOL        -0.2028
+      3 C3          5.2091   -3.8038    0.9405 C.3       1 MOL        -0.0921
+      4 C4          2.1100   -1.4926    0.6670 C.3       1 MOL        -0.1791
+      5 C5          4.1008   -2.9946    0.2859 C.3       1 MOL        -0.0791
+      6 C6          3.2452   -2.2727    1.3260 C.3       1 MOL        -0.0750
+      7 O1          1.4370   -0.8530    2.8896 O.2       1 MOL        -0.5338
+      8 H1         -0.8758   -0.6374    1.0124 H         1 MOL         0.0634
+      9 H2         -0.2653    0.8581    1.7111 H         1 MOL         0.0634
+     10 H3          0.2342    0.3779    0.0934 H         1 MOL         0.0634
+     11 H4          5.8563   -3.1630    1.5480 H         1 MOL         0.0345
+     12 H5          4.7827   -4.5721    1.5931 H         1 MOL         0.0345
+     13 H6          5.8277   -4.3026    0.1876 H         1 MOL         0.0345
+     14 H7          2.5218   -0.7283   -0.0013 H         1 MOL         0.0627
+     15 H8          1.4830   -2.1718    0.0787 H         1 MOL         0.0627
+     16 H9          3.4727   -3.6641   -0.3133 H         1 MOL         0.0360
+     17 H10         4.5458   -2.2655   -0.4011 H         1 MOL         0.0360
+     18 H11         3.8731   -1.5886    1.9104 H         1 MOL         0.0542
+     19 H12         2.8302   -3.0018    2.0333 H         1 MOL         0.0542
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    4 1
+     3    1    7 2
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    5   17 1
+    17    6   18 1
+    18    6   19 1
diff --git a/tripos_mol2/mobley_2489709.mol2 b/tripos_mol2/mobley_2489709.mol2
new file mode 100644
index 00000000..6c2bbfc9
--- /dev/null
+++ b/tripos_mol2/mobley_2489709.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,2-dichlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1214
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1213
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1176
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1176
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0174
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0174
+      7 Cl1         4.1911   -2.4035    2.8390 Cl        1 MOL        -0.0705
+      8 Cl2         1.6892   -1.0728    4.4009 Cl        1 MOL        -0.0705
+      9 H1          1.9184   -1.0196   -1.1977 H         1 MOL         0.1409
+     10 H2          0.0003   -0.0006   -0.0005 H         1 MOL         0.1409
+     11 H3          3.7542   -2.0725    0.0670 H         1 MOL         0.1511
+     12 H4         -0.0841   -0.0322    2.4635 H         1 MOL         0.1511
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
diff --git a/mol2files_sybyl/mobley_2492140.mol2 b/tripos_mol2/mobley_2492140.mol2
old mode 100755
new mode 100644
similarity index 88%
rename from mol2files_sybyl/mobley_2492140.mol2
rename to tripos_mol2/mobley_2492140.mol2
index cd69ea17..60aac0df
--- a/mol2files_sybyl/mobley_2492140.mol2
+++ b/tripos_mol2/mobley_2492140.mol2
@@ -5,13 +5,13 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.4928    0.4027   -0.4760 C.3       1 MOL         0.1191
-      2 C2          0.4490   -0.4711    0.3773 C.3       1 MOL         0.2277
-      3 Cl1        -1.9284    0.9734    0.4356 Cl        1 MOL        -0.1029
-      4 Cl2         0.3273    1.8413   -1.1653 Cl        1 MOL        -0.1043
-      5 Cl3         1.8464   -1.0375   -0.6069 Cl        1 MOL        -0.0950
-      6 Cl4        -0.4097   -1.9448    0.9549 Cl        1 MOL        -0.0942
-      7 Cl5         1.0870    0.4037    1.8076 Cl        1 MOL        -0.0755
+      1 C1         -0.4928    0.4027   -0.4760 C.3       1 MOL         0.1190
+      2 C2          0.4490   -0.4711    0.3773 C.3       1 MOL         0.2278
+      3 Cl1        -1.9284    0.9734    0.4356 Cl        1 MOL        -0.1036
+      4 Cl2         0.3273    1.8413   -1.1653 Cl        1 MOL        -0.1036
+      5 Cl3         1.8464   -1.0375   -0.6069 Cl        1 MOL        -0.0882
+      6 Cl4        -0.4097   -1.9448    0.9549 Cl        1 MOL        -0.0882
+      7 Cl5         1.0870    0.4037    1.8076 Cl        1 MOL        -0.0882
       8 H1         -0.8776   -0.1672   -1.3280 H         1 MOL         0.1251
 @<TRIPOS>BOND
      1    1    2 1
diff --git a/tripos_mol2/mobley_2493732.mol2 b/tripos_mol2/mobley_2493732.mol2
new file mode 100644
index 00000000..81d26052
--- /dev/null
+++ b/tripos_mol2/mobley_2493732.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+1,1-dichloroethylene
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.9590    0.0622   -0.5384 C.2       1 MOL        -0.2067
+      2 C2         -1.7399   -1.0198   -0.7615 C.2       1 MOL         0.0756
+      3 Cl1        -1.2827   -2.5972   -0.2096 Cl        1 MOL        -0.0766
+      4 Cl2        -3.2438   -0.8922   -1.6121 Cl        1 MOL        -0.0766
+      5 H1         -1.2338    1.0723   -0.8817 H         1 MOL         0.1422
+      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1422
+@<TRIPOS>BOND
+     1    1    2 2
+     2    2    3 1
+     3    2    4 1
+     4    1    5 1
+     5    1    6 1
diff --git a/tripos_mol2/mobley_2501588.mol2 b/tripos_mol2/mobley_2501588.mol2
new file mode 100644
index 00000000..bbe0e4b9
--- /dev/null
+++ b/tripos_mol2/mobley_2501588.mol2
@@ -0,0 +1,89 @@
+@<TRIPOS>MOLECULE
+N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
+   40    41     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.3796   -2.3385   -2.7019 C.ar      1 MOL        -0.0151
+      2 C2          6.0071   -0.7081   -3.4298 C.ar      1 MOL        -0.0151
+      3 C3          5.6703   -2.0281   -3.1300 C.ar      1 MOL        -0.1744
+      4 C4          3.7624   -0.0090   -2.8735 C.ar      1 MOL         0.2912
+      5 C5          3.4256   -1.3289   -2.5737 C.ar      1 MOL        -0.1746
+      6 C6          5.0531    0.3015   -3.3015 C.ar      1 MOL        -0.1746
+      7 C7         -0.2595    2.1317   -2.7748 C.3       1 MOL        -0.1261
+      8 C8         -0.5505    1.9547   -4.2389 C.3       1 MOL        -0.1261
+      9 C9          0.5105    1.1195   -3.5771 C.3       1 MOL        -0.1409
+     10 C10         3.3792    1.9928    0.8933 C.3       1 MOL        -0.0900
+     11 C11         1.9500    1.3481   -3.8904 C.3       1 MOL         0.2642
+     12 C12         3.5805    1.2573   -0.4240 C.3       1 MOL        -0.1183
+     13 C13         2.6189    1.7221   -1.5111 C.3       1 MOL         0.2347
+     14 C14         6.6907   -3.1073   -3.2663 C.3       1 MOL         0.6937
+     15 N1          2.8015    1.0088   -2.7448 N.pl3     1 MOL        -0.7767
+     16 N2          2.1163   -1.6756   -2.1356 N.pl3     1 MOL         0.3199
+     17 N3          5.4264    1.6391   -3.6144 N.pl3     1 MOL         0.3199
+     18 O1          1.8670   -1.6642   -0.9076 O.3       1 MOL        -0.1784
+     19 O2          5.2773    2.0492   -4.7891 O.3       1 MOL        -0.1784
+     20 O3          1.2536   -1.9811   -2.9915 O.2       1 MOL        -0.1784
+     21 O4          5.8924    2.3650   -2.7055 O.2       1 MOL        -0.1784
+     22 F1          6.2224   -4.3480   -2.9389 F         1 MOL        -0.2246
+     23 F2          7.1843   -3.2360   -4.5334 F         1 MOL        -0.2246
+     24 F3          7.7792   -2.9045   -2.4682 F         1 MOL        -0.2246
+     25 H1          4.1226   -3.3695   -2.4682 H         1 MOL         0.1841
+     26 H2          7.0154   -0.4725   -3.7638 H         1 MOL         0.1841
+     27 H3          0.2421    3.0411   -2.4678 H         1 MOL         0.0755
+     28 H4         -0.9916    1.7623   -2.0672 H         1 MOL         0.0755
+     29 H5         -1.4779    1.4668   -4.5129 H         1 MOL         0.0755
+     30 H6         -0.2434    2.7454   -4.9122 H         1 MOL         0.0755
+     31 H7          0.2925    0.0720   -3.4073 H         1 MOL         0.0936
+     32 H8          3.5211    3.0708    0.7661 H         1 MOL         0.0369
+     33 H9          2.3633    1.8270    1.2658 H         1 MOL         0.0369
+     34 H10         4.0785    1.6407    1.6579 H         1 MOL         0.0369
+     35 H11         2.1264    2.3992   -4.1377 H         1 MOL         0.0485
+     36 H12         2.2662    0.7294   -4.7354 H         1 MOL         0.0485
+     37 H13         3.4299    0.1850   -0.2530 H         1 MOL         0.0585
+     38 H14         4.6169    1.3904   -0.7562 H         1 MOL         0.0585
+     39 H15         1.5851    1.5530   -1.1938 H         1 MOL         0.0535
+     40 H16         2.7410    2.7896   -1.7198 H         1 MOL         0.0535
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    3 ar
+     4    2    6 ar
+     5    3   14 1
+     6    4    5 ar
+     7    4    6 ar
+     8    4   15 1
+     9    5   16 1
+    10    6   17 1
+    11    7    8 1
+    12    7    9 1
+    13    8    9 1
+    14    9   11 1
+    15   10   12 1
+    16   11   15 1
+    17   12   13 1
+    18   13   15 1
+    19   14   22 1
+    20   14   23 1
+    21   14   24 1
+    22   16   18 1
+    23   16   20 2
+    24   17   19 1
+    25   17   21 2
+    26    1   25 1
+    27    2   26 1
+    28    7   27 1
+    29    7   28 1
+    30    8   29 1
+    31    8   30 1
+    32    9   31 1
+    33   10   32 1
+    34   10   33 1
+    35   10   34 1
+    36   11   35 1
+    37   11   36 1
+    38   12   37 1
+    39   12   38 1
+    40   13   39 1
+    41   13   40 1
diff --git a/tripos_mol2/mobley_2517158.mol2 b/tripos_mol2/mobley_2517158.mol2
new file mode 100644
index 00000000..77e5a8ce
--- /dev/null
+++ b/tripos_mol2/mobley_2517158.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+1-bromoheptane
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -3.6399    0.5025    0.5265 C.3       1 MOL        -0.0919
+      2 C2         -2.1621    0.6633    0.8451 C.3       1 MOL        -0.0801
+      3 C3         -1.2838    0.0886   -0.2661 C.3       1 MOL        -0.0790
+      4 C4          0.2024    0.2222    0.0741 C.3       1 MOL        -0.0777
+      5 C5          1.0803   -0.3188   -1.0567 C.3       1 MOL        -0.0792
+      6 C6          2.5792   -0.2206   -0.7603 C.3       1 MOL        -0.0814
+      7 C7          3.4440   -0.7904   -1.8726 C.3       1 MOL        -0.0078
+      8 Br1         5.3224   -0.6818   -1.3635 Br        1 MOL        -0.1809
+      9 H1         -3.8803    1.0005   -0.4180 H         1 MOL         0.0336
+     10 H2         -3.9077   -0.5546    0.4307 H         1 MOL         0.0336
+     11 H3         -4.2611    0.9448    1.3117 H         1 MOL         0.0336
+     12 H4         -1.9416    0.1586    1.7930 H         1 MOL         0.0386
+     13 H5         -1.9379    1.7274    0.9841 H         1 MOL         0.0386
+     14 H6         -1.4942    0.6111   -1.2072 H         1 MOL         0.0389
+     15 H7         -1.5315   -0.9687   -0.4208 H         1 MOL         0.0389
+     16 H8          0.4076   -0.3225    1.0024 H         1 MOL         0.0415
+     17 H9          0.4439    1.2765    0.2547 H         1 MOL         0.0415
+     18 H10         0.8748    0.2489   -1.9728 H         1 MOL         0.0418
+     19 H11         0.8146   -1.3622   -1.2657 H         1 MOL         0.0418
+     20 H12         2.8278    0.8376   -0.6077 H         1 MOL         0.0560
+     21 H13         2.7998   -0.7283    0.1872 H         1 MOL         0.0560
+     22 H14         3.2433   -1.8481   -2.0591 H         1 MOL         0.0719
+     23 H15         3.3409   -0.2256   -2.8029 H         1 MOL         0.0719
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    7    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
+    20    6   21 1
+    21    7   22 1
+    22    7   23 1
diff --git a/tripos_mol2/mobley_2518989.mol2 b/tripos_mol2/mobley_2518989.mol2
new file mode 100644
index 00000000..c1eea49f
--- /dev/null
+++ b/tripos_mol2/mobley_2518989.mol2
@@ -0,0 +1,89 @@
+@<TRIPOS>MOLECULE
+2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione
+   40    41     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.4981    4.4208   -1.8563 C.ar      1 MOL        -0.1153
+      2 C2         -0.4094    4.4050   -2.7519 C.ar      1 MOL        -0.1153
+      3 C3         -1.5828    3.4958   -0.8117 C.ar      1 MOL        -0.0590
+      4 C4          0.6161    3.4642   -2.6204 C.ar      1 MOL        -0.0590
+      5 C5         -0.5596    2.5769   -0.7011 C.ar      1 MOL        -0.1351
+      6 C6          0.5118    2.5616   -1.5821 C.ar      1 MOL        -0.1351
+      7 C7         -0.3649    1.4993    0.2678 C.2       1 MOL         0.7331
+      8 C8          1.4070    1.4737   -1.1889 C.2       1 MOL         0.7331
+      9 C9         -3.4885   -0.1704   -1.7711 C.3       1 MOL        -0.1182
+     10 C10        -1.2644   -3.1984    3.2045 C.3       1 MOL        -0.1182
+     11 C11        -2.8616   -1.4134   -1.1766 C.3       1 MOL         0.1382
+     12 C12        -0.5459   -3.3912    1.8861 C.3       1 MOL         0.1382
+     13 C13         2.7696    0.1342    1.1844 C.3       1 MOL         0.0081
+     14 C14         1.3941   -0.2318    0.6308 C.3       1 MOL         0.3875
+     15 N1          0.8263    0.8859   -0.0792 N.am      1 MOL        -0.5031
+     16 O1         -1.1367    1.2473    1.1744 O.2       1 MOL        -0.5415
+     17 O2          2.4403    1.1992   -1.7704 O.2       1 MOL        -0.5415
+     18 O3         -1.4512   -1.2658   -1.1790 O.3       1 MOL        -0.4875
+     19 O4         -1.0754   -2.4831    0.9343 O.3       1 MOL        -0.4875
+     20 P1         -0.4940   -2.4555   -0.5937 P.3       1 MOL         0.9229
+     21 S1         -0.7714   -4.1598   -1.5260 S.2       1 MOL        -0.5339
+     22 S2          1.4800   -1.6648   -0.4916 S.3       1 MOL        -0.5356
+     23 Cl1         2.6883    1.4828    2.3468 Cl        1 MOL        -0.1741
+     24 H1         -2.2815    5.1638   -1.9820 H         1 MOL         0.1456
+     25 H2         -0.3692    5.1357   -3.5555 H         1 MOL         0.1456
+     26 H3         -2.4201    3.5079   -0.1238 H         1 MOL         0.1627
+     27 H4          1.4526    3.4524   -3.3090 H         1 MOL         0.1627
+     28 H5         -3.2294    0.7158   -1.1851 H         1 MOL         0.0600
+     29 H6         -3.1511   -0.0233   -2.8023 H         1 MOL         0.0600
+     30 H7         -4.5789   -0.2660   -1.8035 H         1 MOL         0.0600
+     31 H8         -1.1260   -2.1803    3.5790 H         1 MOL         0.0600
+     32 H9         -2.3364   -3.3909    3.0917 H         1 MOL         0.0600
+     33 H10        -0.8914   -3.9042    3.9540 H         1 MOL         0.0600
+     34 H11        -3.1246   -2.2960   -1.7673 H         1 MOL         0.0720
+     35 H12        -3.1990   -1.5584   -0.1460 H         1 MOL         0.0720
+     36 H13        -0.6883   -4.4113    1.5170 H         1 MOL         0.0720
+     37 H14         0.5248   -3.1977    2.0003 H         1 MOL         0.0720
+     38 H15         3.2007   -0.7160    1.7241 H         1 MOL         0.1018
+     39 H16         3.4755    0.4061    0.3916 H         1 MOL         0.1018
+     40 H17         0.7086   -0.4647    1.4519 H         1 MOL         0.1302
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7   15 am
+    10    7   16 2
+    11    8   15 am
+    12    8   17 2
+    13    9   11 1
+    14   10   12 1
+    15   11   18 1
+    16   12   19 1
+    17   13   14 1
+    18   13   23 1
+    19   14   15 1
+    20   14   22 1
+    21   18   20 1
+    22   19   20 1
+    23   20   21 2
+    24   20   22 1
+    25    1   24 1
+    26    2   25 1
+    27    3   26 1
+    28    4   27 1
+    29    9   28 1
+    30    9   29 1
+    31    9   30 1
+    32   10   31 1
+    33   10   32 1
+    34   10   33 1
+    35   11   34 1
+    36   11   35 1
+    37   12   36 1
+    38   12   37 1
+    39   13   38 1
+    40   13   39 1
+    41   14   40 1
diff --git a/tripos_mol2/mobley_2523689.mol2 b/tripos_mol2/mobley_2523689.mol2
new file mode 100644
index 00000000..48417851
--- /dev/null
+++ b/tripos_mol2/mobley_2523689.mol2
@@ -0,0 +1,55 @@
+@<TRIPOS>MOLECULE
+5-amino-4-chloro-2-phenyl-pyridazin-3-one
+   23    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          6.0296    0.7035   -6.7360 C.ar      1 MOL        -0.1326
+      2 C2          4.8157    1.3889   -6.7830 C.ar      1 MOL        -0.1250
+      3 C3          6.3222   -0.1233   -5.6514 C.ar      1 MOL        -0.1250
+      4 C4          3.8945    1.2476   -5.7452 C.ar      1 MOL        -0.1197
+      5 C5          5.4010   -0.2646   -4.6136 C.ar      1 MOL        -0.1197
+      6 C6          4.1871    0.4209   -4.6605 C.ar      1 MOL         0.0576
+      7 C7          3.0630   -0.1058   -1.3399 C.2       1 MOL         0.3020
+      8 C8          1.6026    0.0360   -1.2907 C.2       1 MOL         0.1493
+      9 C9          1.0405    0.2704   -2.4781 C.2       1 MOL        -0.2201
+     10 C10         1.8445    0.3726   -3.7330 C.2       1 MOL         0.7103
+     11 N1          3.8182    0.0039   -2.3776 N.2       1 MOL        -0.3943
+     12 N2          3.2337    0.2748   -3.5870 N.am      1 MOL        -0.1197
+     13 N3          1.0057   -0.0887   -0.0755 N.pl3     1 MOL        -0.8599
+     14 O1          1.2405    0.5133   -4.7962 O.2       1 MOL        -0.5950
+     15 Cl1        -0.6732    0.4609   -2.6326 Cl        1 MOL        -0.0660
+     16 H1          6.7469    0.8126   -7.5443 H         1 MOL         0.1322
+     17 H2          4.5872    2.0320   -7.6277 H         1 MOL         0.1367
+     18 H3          7.2672   -0.6577   -5.6156 H         1 MOL         0.1367
+     19 H4          2.9516    1.7867   -5.7928 H         1 MOL         0.1562
+     20 H5          5.6399   -0.9118   -3.7733 H         1 MOL         0.1562
+     21 H6          3.5535   -0.3263   -0.3766 H         1 MOL         0.0502
+     22 H7          1.5755   -0.2694    0.7249 H         1 MOL         0.4447
+     23 H8          0.0129    0.0035   -0.0143 H         1 MOL         0.4447
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6   12 1
+     8    7    8 1
+     9    7   11 2
+    10    8    9 2
+    11    8   13 1
+    12    9   10 1
+    13    9   15 1
+    14   10   12 am
+    15   10   14 2
+    16   11   12 1
+    17    1   16 1
+    18    2   17 1
+    19    3   18 1
+    20    4   19 1
+    21    5   20 1
+    22    7   21 1
+    23   13   22 1
+    24   13   23 1
diff --git a/tripos_mol2/mobley_252413.mol2 b/tripos_mol2/mobley_252413.mol2
new file mode 100644
index 00000000..2318ba05
--- /dev/null
+++ b/tripos_mol2/mobley_252413.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+2,2-dimethylpentane
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.7707    0.5868   -0.9961 C.3       1 MOL        -0.0918
+      2 C2          1.4938   -0.9342   -0.7653 C.3       1 MOL        -0.0859
+      3 C3          1.3944    1.2099    0.5305 C.3       1 MOL        -0.0859
+      4 C4          1.1544   -0.9797    1.7095 C.3       1 MOL        -0.0859
+      5 C5         -1.2484    0.5702   -0.9733 C.3       1 MOL        -0.0797
+      6 C6         -0.7212   -0.1852    0.2516 C.3       1 MOL        -0.0684
+      7 C7          0.8221   -0.2124    0.4145 C.3       1 MOL        -0.0545
+      8 H1         -3.1719    1.0499   -0.0890 H         1 MOL         0.0322
+      9 H2         -3.1302    1.1594   -1.8569 H         1 MOL         0.0322
+     10 H3         -3.1732   -0.4284   -1.0715 H         1 MOL         0.0322
+     11 H4          1.1075   -1.9535   -0.8764 H         1 MOL         0.0335
+     12 H5          1.3310   -0.4065   -1.7106 H         1 MOL         0.0335
+     13 H6          2.5778   -1.0043   -0.6181 H         1 MOL         0.0335
+     14 H7          0.9348    1.7526    1.3647 H         1 MOL         0.0335
+     15 H8          1.2085    1.7859   -0.3826 H         1 MOL         0.0335
+     16 H9          2.4745    1.2000    0.7093 H         1 MOL         0.0335
+     17 H10         0.6955   -0.5011    2.5820 H         1 MOL         0.0335
+     18 H11         0.7879   -2.0117    1.6661 H         1 MOL         0.0335
+     19 H12         2.2363   -1.0185    1.8797 H         1 MOL         0.0335
+     20 H13        -0.8923    0.1003   -1.8957 H         1 MOL         0.0389
+     21 H14        -0.8897    1.6045   -0.9697 H         1 MOL         0.0389
+     22 H15        -1.0923   -1.2184    0.2087 H         1 MOL         0.0378
+     23 H16        -1.1658    0.2598    1.1523 H         1 MOL         0.0378
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    7 1
+     3    3    7 1
+     4    4    7 1
+     5    5    6 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
+    22    6   23 1
diff --git a/tripos_mol2/mobley_2577969.mol2 b/tripos_mol2/mobley_2577969.mol2
new file mode 100644
index 00000000..0fafc681
--- /dev/null
+++ b/tripos_mol2/mobley_2577969.mol2
@@ -0,0 +1,63 @@
+@<TRIPOS>MOLECULE
+pyrene
+   26    29     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          5.0009    4.9505    4.0349 C.ar      1 MOL        -0.1272
+      2 C2          0.6697    0.6630    0.5403 C.ar      1 MOL        -0.1270
+      3 C3          3.8351    4.4917    4.6458 C.ar      1 MOL        -0.1136
+      4 C4          5.3099    4.5612    2.7327 C.ar      1 MOL        -0.1136
+      5 C5          0.3606    1.0524    1.8425 C.ar      1 MOL        -0.1136
+      6 C6          1.8355    1.1218   -0.0706 C.ar      1 MOL        -0.1136
+      7 C7          1.7833    3.1630    4.5578 C.ar      1 MOL        -0.1139
+      8 C8          4.7481    3.3027    0.7120 C.ar      1 MOL        -0.1139
+      9 C9          0.9225    2.3109    3.8632 C.ar      1 MOL        -0.1139
+     10 C10         3.8872    2.4505    0.0174 C.ar      1 MOL        -0.1139
+     11 C11         2.9602    3.6354    3.9615 C.ar      1 MOL        -0.0341
+     12 C12         4.4555    3.7058    2.0218 C.ar      1 MOL        -0.0341
+     13 C13         1.2150    1.9078    2.5533 C.ar      1 MOL        -0.0341
+     14 C14         2.7103    1.9783    0.6137 C.ar      1 MOL        -0.0341
+     15 C15         3.2721    3.2392    2.6400 C.ar      1 MOL        -0.0155
+     16 C16         2.3984    2.3744    1.9351 C.ar      1 MOL        -0.0155
+     17 H1          5.6703    5.6134    4.5754 H         1 MOL         0.1325
+     18 H2          0.0003    0.0001   -0.0005 H         1 MOL         0.1325
+     19 H3          3.6160    4.8096    5.6629 H         1 MOL         0.1338
+     20 H4          6.2255    4.9328    2.2776 H         1 MOL         0.1338
+     21 H5         -0.5553    0.6810    2.2973 H         1 MOL         0.1338
+     22 H6          2.0548    0.8037   -1.0877 H         1 MOL         0.1338
+     23 H7          1.5226    3.4542    5.5735 H         1 MOL         0.1328
+     24 H8          5.6526    3.6487    0.2159 H         1 MOL         0.1328
+     25 H9          0.0181    1.9649    4.3591 H         1 MOL         0.1328
+     26 H10         4.1479    2.1593   -0.9982 H         1 MOL         0.1328
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    2    6 ar
+     5    3   11 ar
+     6    4   12 ar
+     7    5   13 ar
+     8    6   14 ar
+     9    7    9 ar
+    10    7   11 ar
+    11    8   10 ar
+    12    8   12 ar
+    13    9   13 ar
+    14   10   14 ar
+    15   11   15 ar
+    16   12   15 ar
+    17   13   16 ar
+    18   14   16 ar
+    19   15   16 ar
+    20    1   17 1
+    21    2   18 1
+    22    3   19 1
+    23    4   20 1
+    24    5   21 1
+    25    6   22 1
+    26    7   23 1
+    27    8   24 1
+    28    9   25 1
+    29   10   26 1
diff --git a/mol2files_sybyl/mobley_2607611.mol2 b/tripos_mol2/mobley_2607611.mol2
similarity index 71%
rename from mol2files_sybyl/mobley_2607611.mol2
rename to tripos_mol2/mobley_2607611.mol2
index 534e9d11..f5298630 100644
--- a/mol2files_sybyl/mobley_2607611.mol2
+++ b/tripos_mol2/mobley_2607611.mol2
@@ -1,36 +1,36 @@
 @<TRIPOS>MOLECULE
-n_hexyl_acetate
+hexyl acetate
    26    25     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -4.4671   -0.8101    6.9542 C.2       1 MOL         0.6303
-      2 C2         -5.6984    0.0340    7.0863 C.3       1 MOL        -0.1459
-      3 C3          1.7833   -1.3584    0.9178 C.3       1 MOL        -0.0899
-      4 C4          1.1442   -1.8866    2.1933 C.3       1 MOL        -0.0776
-      5 C5         -0.1230   -1.1065    2.5457 C.3       1 MOL        -0.0761
-      6 C6         -0.7660   -1.5523    3.8620 C.3       1 MOL        -0.0753
-      7 C7         -2.0456   -0.7898    4.2020 C.3       1 MOL        -0.0945
-      8 C8         -2.6297   -1.2442    5.5331 C.3       1 MOL         0.1397
-      9 O1         -4.1114   -1.6374    7.7825 O.2       1 MOL        -0.5437
-     10 O2         -3.8211   -0.5123    5.7858 O.3       1 MOL        -0.4459
-     11 H1         -6.3818   -0.1750    6.2596 H         1 MOL         0.0743
-     12 H2         -5.4232    1.0916    7.1010 H         1 MOL         0.0743
-     13 H3         -6.2039   -0.2067    8.0260 H         1 MOL         0.0743
-     14 H4          2.6848   -1.9319    0.6802 H         1 MOL         0.0318
-     15 H5          1.0947   -1.4412    0.0708 H         1 MOL         0.0318
-     16 H6          2.0688   -0.3074    1.0277 H         1 MOL         0.0318
-     17 H7          1.8672   -1.8141    3.0137 H         1 MOL         0.0381
-     18 H8          0.9125   -2.9479    2.0545 H         1 MOL         0.0381
-     19 H9         -0.8521   -1.1958    1.7312 H         1 MOL         0.0385
-     20 H10         0.1252   -0.0410    2.6309 H         1 MOL         0.0385
-     21 H11        -0.0356   -1.4015    4.6668 H         1 MOL         0.0431
-     22 H12        -0.9747   -2.6284    3.8233 H         1 MOL         0.0431
-     23 H13        -2.8003   -0.9283    3.4193 H         1 MOL         0.0523
-     24 H14        -1.8465    0.2883    4.2424 H         1 MOL         0.0523
-     25 H15        -2.8747   -2.3107    5.5080 H         1 MOL         0.0583
-     26 H16        -1.9274   -1.0587    6.3521 H         1 MOL         0.0583
+      1 C1         -4.4671   -0.8101    6.9542 C.2       1 MOL         0.6451
+      2 C2         -5.6984    0.0340    7.0863 C.3       1 MOL        -0.1646
+      3 C3          1.7833   -1.3584    0.9178 C.3       1 MOL        -0.0927
+      4 C4          1.1442   -1.8866    2.1933 C.3       1 MOL        -0.0808
+      5 C5         -0.1230   -1.1065    2.5457 C.3       1 MOL        -0.0784
+      6 C6         -0.7660   -1.5523    3.8620 C.3       1 MOL        -0.0819
+      7 C7         -2.0456   -0.7898    4.2020 C.3       1 MOL        -0.0845
+      8 C8         -2.6297   -1.2442    5.5331 C.3       1 MOL         0.1482
+      9 O1         -4.1114   -1.6374    7.7825 O.2       1 MOL        -0.5028
+     10 O2         -3.8211   -0.5123    5.7858 O.3       1 MOL        -0.4793
+     11 H1         -5.4560    0.9648    7.6050 H         1 MOL         0.0750
+     12 H2         -6.4708   -0.5188    7.6269 H         1 MOL         0.0750
+     13 H3         -6.0788    0.2788    6.0903 H         1 MOL         0.0750
+     14 H4          1.0759   -1.4224    0.0850 H         1 MOL         0.0320
+     15 H5          2.0797   -0.3109    1.0323 H         1 MOL         0.0320
+     16 H6          2.6719   -1.9406    0.6536 H         1 MOL         0.0320
+     17 H7          1.8672   -1.8141    3.0137 H         1 MOL         0.0405
+     18 H8          0.9125   -2.9479    2.0545 H         1 MOL         0.0405
+     19 H9         -0.8521   -1.1958    1.7312 H         1 MOL         0.0381
+     20 H10         0.1252   -0.0410    2.6309 H         1 MOL         0.0381
+     21 H11        -0.0356   -1.4015    4.6668 H         1 MOL         0.0506
+     22 H12        -0.9747   -2.6284    3.8233 H         1 MOL         0.0506
+     23 H13        -2.8003   -0.9283    3.4193 H         1 MOL         0.0513
+     24 H14        -1.8465    0.2883    4.2424 H         1 MOL         0.0513
+     25 H15        -2.8747   -2.3107    5.5080 H         1 MOL         0.0447
+     26 H16        -1.9274   -1.0587    6.3521 H         1 MOL         0.0447
 @<TRIPOS>BOND
      1    1    2 1
      2    1    9 2
diff --git a/mol2files_sybyl/mobley_2609604.mol2 b/tripos_mol2/mobley_2609604.mol2
similarity index 52%
rename from mol2files_sybyl/mobley_2609604.mol2
rename to tripos_mol2/mobley_2609604.mol2
index 3eb3d773..ea354e50 100644
--- a/mol2files_sybyl/mobley_2609604.mol2
+++ b/tripos_mol2/mobley_2609604.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-33_dimethylpentane
+3,3-dimethylpentane
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.5076   -0.4808    0.8472 C.3       1 MOL        -0.0892
-      2 C2         -2.4258   -3.7024    0.5509 C.3       1 MOL        -0.0892
-      3 C3         -2.7382   -0.6454    2.9740 C.3       1 MOL        -0.0832
-      4 C4         -4.3188   -1.3068    1.1665 C.3       1 MOL        -0.0832
-      5 C5         -1.9974   -0.5983    0.5479 C.3       1 MOL        -0.0691
-      6 C6         -2.3925   -2.8314    1.8011 C.3       1 MOL        -0.0691
-      7 C7         -2.8406   -1.3572    1.6082 C.3       1 MOL        -0.0512
-      8 H1         -0.3236    0.0576    1.7810 H         1 MOL         0.0318
-      9 H2         -0.0126    0.0764    0.0446 H         1 MOL         0.0318
-     10 H3         -0.0279   -1.4615    0.9087 H         1 MOL         0.0318
-     11 H4         -2.0991   -4.7177    0.7996 H         1 MOL         0.0318
-     12 H5         -3.4347   -3.7759    0.1357 H         1 MOL         0.0318
-     13 H6         -1.7550   -3.3238   -0.2251 H         1 MOL         0.0318
-     14 H7         -3.0044    0.4143    2.8901 H         1 MOL         0.0326
-     15 H8         -1.7264   -0.7056    3.3883 H         1 MOL         0.0326
-     16 H9         -3.4158   -1.0998    3.7063 H         1 MOL         0.0326
-     17 H10        -4.4582   -1.7290    0.1660 H         1 MOL         0.0326
-     18 H11        -4.9592   -1.8648    1.8589 H         1 MOL         0.0326
-     19 H12        -4.6852   -0.2741    1.1363 H         1 MOL         0.0326
-     20 H13        -2.3988    0.4171    0.4296 H         1 MOL         0.0369
-     21 H14        -2.1138   -1.0780   -0.4319 H         1 MOL         0.0369
-     22 H15        -1.3757   -2.8597    2.2122 H         1 MOL         0.0369
-     23 H16        -3.0312   -3.3046    2.5589 H         1 MOL         0.0369
+      1 C1         -0.5076   -0.4808    0.8472 C.3       1 MOL        -0.0908
+      2 C2         -2.4258   -3.7024    0.5509 C.3       1 MOL        -0.0908
+      3 C3         -2.7382   -0.6454    2.9740 C.3       1 MOL        -0.0879
+      4 C4         -4.3188   -1.3068    1.1665 C.3       1 MOL        -0.0879
+      5 C5         -1.9974   -0.5983    0.5479 C.3       1 MOL        -0.0703
+      6 C6         -2.3925   -2.8314    1.8011 C.3       1 MOL        -0.0703
+      7 C7         -2.8406   -1.3572    1.6082 C.3       1 MOL        -0.0501
+      8 H1         -0.0423   -1.4617    0.9772 H         1 MOL         0.0329
+      9 H2         -0.3610    0.0776    1.7780 H         1 MOL         0.0329
+     10 H3          0.0236    0.0561    0.0565 H         1 MOL         0.0329
+     11 H4         -3.4326   -3.6912    0.1200 H         1 MOL         0.0329
+     12 H5         -1.7377   -3.3361   -0.2158 H         1 MOL         0.0329
+     13 H6         -2.1775   -4.7433    0.7752 H         1 MOL         0.0329
+     14 H7         -1.7073   -0.6465    3.3457 H         1 MOL         0.0336
+     15 H8         -3.3682   -1.1253    3.7301 H         1 MOL         0.0336
+     16 H9         -3.0615    0.3994    2.8985 H         1 MOL         0.0336
+     17 H10        -4.4703   -1.7958    0.1987 H         1 MOL         0.0336
+     18 H11        -4.9686   -1.8005    1.8978 H         1 MOL         0.0336
+     19 H12        -4.6635   -0.2712    1.0637 H         1 MOL         0.0336
+     20 H13        -2.3988    0.4171    0.4296 H         1 MOL         0.0373
+     21 H14        -2.1138   -1.0780   -0.4319 H         1 MOL         0.0373
+     22 H15        -1.3757   -2.8597    2.2122 H         1 MOL         0.0373
+     23 H16        -3.0312   -3.3046    2.5589 H         1 MOL         0.0373
 @<TRIPOS>BOND
      1    1    5 1
      2    2    6 1
diff --git a/tripos_mol2/mobley_2613240.mol2 b/tripos_mol2/mobley_2613240.mol2
new file mode 100644
index 00000000..5e620278
--- /dev/null
+++ b/tripos_mol2/mobley_2613240.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+1,2-dimethoxybenzene
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1303
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1301
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1788
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1788
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1013
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1013
+      7 C7          4.9612   -2.7974    1.9302 C.3       1 MOL         0.1101
+      8 C8          0.6102   -0.4844    4.6474 C.3       1 MOL         0.1101
+      9 O1          3.8966   -2.2346    2.6945 O.3       1 MOL        -0.3041
+     10 O2          1.7470   -1.0918    4.0368 O.3       1 MOL        -0.3041
+     11 H1          1.9183   -1.0200   -1.1982 H         1 MOL         0.1325
+     12 H2          0.0002   -0.0001    0.0001 H         1 MOL         0.1325
+     13 H3          3.7584   -2.0759    0.0774 H         1 MOL         0.1392
+     14 H4         -0.0785   -0.0342    2.4734 H         1 MOL         0.1392
+     15 H5          5.7059   -3.2287    2.6037 H         1 MOL         0.0433
+     16 H6          5.4190   -2.0198    1.3136 H         1 MOL         0.0433
+     17 H7          4.5593   -3.5820    1.2848 H         1 MOL         0.0433
+     18 H8          0.6933   -0.5639    5.7341 H         1 MOL         0.0433
+     19 H9         -0.2994   -0.9833    4.3034 H         1 MOL         0.0433
+     20 H10         0.5749    0.5699    4.3631 H         1 MOL         0.0433
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    9 1
+     8    6   10 1
+     9    7    9 1
+    10    8   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
diff --git a/tripos_mol2/mobley_2636578.mol2 b/tripos_mol2/mobley_2636578.mol2
new file mode 100644
index 00000000..f251e305
--- /dev/null
+++ b/tripos_mol2/mobley_2636578.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+3-nitrooxypropyl nitrate
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7769   -0.0127   -0.7752 C.3       1 MOL        -0.0894
+      2 C2          0.3977    0.9315   -1.9041 C.3       1 MOL         0.1274
+      3 C3          0.9970   -1.4335   -1.2704 C.3       1 MOL         0.1274
+      4 N1         -0.1359    3.2069   -2.3492 N.pl3     1 MOL         0.3769
+      5 N2          1.5929   -3.6244   -0.5596 N.pl3     1 MOL         0.3769
+      6 O1         -0.2296    2.7331   -3.4822 O.3       1 MOL        -0.1729
+      7 O2          1.4258   -3.8208   -1.7640 O.3       1 MOL        -0.1729
+      8 O3         -0.3063    4.3667   -1.9666 O.2       1 MOL        -0.1729
+      9 O4          1.9183   -4.4168    0.3275 O.2       1 MOL        -0.1729
+     10 O5          0.2231    2.2373   -1.3719 O.3       1 MOL        -0.3436
+     11 O6          1.3667   -2.2713   -0.1834 O.3       1 MOL        -0.3436
+     12 H1          1.6790    0.3515   -0.2672 H         1 MOL         0.0860
+     13 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0860
+     14 H3          1.1846    0.9677   -2.6642 H         1 MOL         0.0719
+     15 H4         -0.5395    0.6195   -2.3760 H         1 MOL         0.0719
+     16 H5          1.8020   -1.4678   -2.0110 H         1 MOL         0.0719
+     17 H6          0.0904   -1.8407   -1.7295 H         1 MOL         0.0719
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2   10 1
+     4    3   11 1
+     5    4    6 1
+     6    4    8 2
+     7    4   10 1
+     8    5    7 1
+     9    5    9 2
+    10    5   11 1
+    11    1   12 1
+    12    1   13 1
+    13    2   14 1
+    14    2   15 1
+    15    3   16 1
+    16    3   17 1
diff --git a/tripos_mol2/mobley_2659552.mol2 b/tripos_mol2/mobley_2659552.mol2
new file mode 100644
index 00000000..39f7e35d
--- /dev/null
+++ b/tripos_mol2/mobley_2659552.mol2
@@ -0,0 +1,58 @@
+@<TRIPOS>MOLECULE
+N,N,4-trimethylbenzamide
+   25    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8052   -1.0910   -0.1542 C.ar      1 MOL        -0.0964
+      2 C2          2.7527   -1.6968    1.9841 C.ar      1 MOL        -0.0964
+      3 C3          0.6940   -0.5491    0.4917 C.ar      1 MOL        -0.1346
+      4 C4          1.6415   -1.1549    2.6300 C.ar      1 MOL        -0.1346
+      5 C5          2.8346   -1.6649    0.5920 C.ar      1 MOL        -0.1314
+      6 C6          0.6121   -0.5810    1.8838 C.ar      1 MOL        -0.0632
+      7 C7          3.9939   -2.2297   -0.0803 C.2       1 MOL         0.6715
+      8 C8         -0.5758   -0.0005    2.5740 C.3       1 MOL        -0.0583
+      9 C9          6.3055   -1.8983   -0.9903 C.3       1 MOL         0.0839
+     10 C10         5.1220    0.0103    0.0370 C.3       1 MOL         0.0839
+     11 N1          5.1027   -1.4024   -0.3363 N.am      1 MOL        -0.4829
+     12 O1          3.9394   -3.4296   -0.3809 O.2       1 MOL        -0.5927
+     13 H1          1.8594   -1.0610   -1.2393 H         1 MOL         0.1420
+     14 H2          3.5487   -2.1414    2.5758 H         1 MOL         0.1420
+     15 H3         -0.1032   -0.1037   -0.0975 H         1 MOL         0.1363
+     16 H4          1.5862   -1.1836    3.7152 H         1 MOL         0.1363
+     17 H5         -1.3536   -0.7632    2.7019 H         1 MOL         0.0472
+     18 H6         -0.3087    0.3935    3.5631 H         1 MOL         0.0472
+     19 H7         -0.9991    0.8359    2.0026 H         1 MOL         0.0472
+     20 H8          6.2204   -1.7793   -2.0735 H         1 MOL         0.0421
+     21 H9          6.4497   -2.9581   -0.7630 H         1 MOL         0.0421
+     22 H10         7.1809   -1.3431   -0.6429 H         1 MOL         0.0421
+     23 H11         5.5223    0.1264    1.0475 H         1 MOL         0.0421
+     24 H12         4.1095    0.4221    0.0101 H         1 MOL         0.0421
+     25 H13         5.7490    0.5761   -0.6572 H         1 MOL         0.0421
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7   11 am
+    10    7   12 2
+    11    9   11 1
+    12   10   11 1
+    13    1   13 1
+    14    2   14 1
+    15    3   15 1
+    16    4   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22    9   22 1
+    23   10   23 1
+    24   10   24 1
+    25   10   25 1
diff --git a/tripos_mol2/mobley_2661134.mol2 b/tripos_mol2/mobley_2661134.mol2
new file mode 100644
index 00000000..3362841f
--- /dev/null
+++ b/tripos_mol2/mobley_2661134.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+3-hydroxybenzonitrile
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.3411    0.1026    2.6453 C.1       1 MOL         0.2312
+      2 C2          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1015
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1251
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1349
+      5 C5          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1800
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0207
+      7 C7          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1224
+      8 N1         -1.2386    0.5790    3.2059 N.1       1 MOL        -0.3584
+      9 O1          3.8895   -2.2324    2.7044 O.3       1 MOL        -0.4924
+     10 H1          1.9188   -1.0195   -1.1979 H         1 MOL         0.1441
+     11 H2          0.0067   -0.0034   -0.0149 H         1 MOL         0.1475
+     12 H3          3.7586   -2.0761    0.0780 H         1 MOL         0.1561
+     13 H4          1.7752   -1.0989    3.7633 H         1 MOL         0.1468
+     14 H5          3.7174   -2.1680    3.6573 H         1 MOL         0.4236
+@<TRIPOS>BOND
+     1    1    6 1
+     2    1    8 3
+     3    2    3 ar
+     4    2    4 ar
+     5    3    6 ar
+     6    4    7 ar
+     7    5    6 ar
+     8    5    7 ar
+     9    7    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    9   14 1
diff --git a/tripos_mol2/mobley_2681549.mol2 b/tripos_mol2/mobley_2681549.mol2
new file mode 100644
index 00000000..8d6b660d
--- /dev/null
+++ b/tripos_mol2/mobley_2681549.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,3,5-trichlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1222
+      2 C2          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1222
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1222
+      4 C4          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0316
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0316
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0316
+      7 Cl1        -0.4710    0.2711   -0.3284 Cl        1 MOL        -0.0747
+      8 Cl2         4.2525   -2.3376   -0.2223 Cl        1 MOL        -0.0747
+      9 Cl3         1.7471   -1.1052    4.3957 Cl        1 MOL        -0.0747
+     10 H1          1.9177   -1.0202   -1.1999 H         1 MOL         0.1653
+     11 H2         -0.0777   -0.0368    2.4802 H         1 MOL         0.1653
+     12 H3          3.6864   -2.1158    2.5642 H         1 MOL         0.1653
+@<TRIPOS>BOND
+     1    1    4 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    6 ar
+     5    3    5 ar
+     6    3    6 ar
+     7    4    7 1
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
diff --git a/tripos_mol2/mobley_2689721.mol2 b/tripos_mol2/mobley_2689721.mol2
new file mode 100644
index 00000000..ec718473
--- /dev/null
+++ b/tripos_mol2/mobley_2689721.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+cyclohexane
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3257    0.2271   -1.4209 C.3       1 MOL        -0.0755
+      2 C2          1.4192   -0.0672   -0.3976 C.3       1 MOL        -0.0755
+      3 C3         -1.0123   -0.3779   -1.0045 C.3       1 MOL        -0.0755
+      4 C4          1.0123    0.3778    1.0046 C.3       1 MOL        -0.0755
+      5 C5         -1.4192    0.0673    0.3976 C.3       1 MOL        -0.0755
+      6 C6         -0.3257   -0.2271    1.4209 C.3       1 MOL        -0.0755
+      7 H1          0.2153    1.3127   -1.5339 H         1 MOL         0.0378
+      8 H2          0.6202   -0.1679   -2.3997 H         1 MOL         0.0378
+      9 H3          1.6316   -1.1434   -0.3907 H         1 MOL         0.0378
+     10 H4          2.3456    0.4395   -0.6909 H         1 MOL         0.0378
+     11 H5         -1.7873   -0.0886   -1.7230 H         1 MOL         0.0378
+     12 H6         -0.9422   -1.4724   -1.0332 H         1 MOL         0.0378
+     13 H7          1.7876    0.0884    1.7231 H         1 MOL         0.0378
+     14 H8          0.9419    1.4721    1.0331 H         1 MOL         0.0378
+     15 H9         -1.6319    1.1436    0.3908 H         1 MOL         0.0378
+     16 H10        -2.3453   -0.4392    0.6917 H         1 MOL         0.0378
+     17 H11        -0.2152   -1.3126    1.5339 H         1 MOL         0.0378
+     18 H12        -0.6205    0.1679    2.3997 H         1 MOL         0.0378
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    4   14 1
+    15    5   15 1
+    16    5   16 1
+    17    6   17 1
+    18    6   18 1
diff --git a/tripos_mol2/mobley_2693089.mol2 b/tripos_mol2/mobley_2693089.mol2
new file mode 100644
index 00000000..929c3015
--- /dev/null
+++ b/tripos_mol2/mobley_2693089.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+2-isobutylpyrazine
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.3674    3.1519   -1.9935 C.ar      1 MOL         0.2722
+      2 C2         -1.0138    2.9292   -1.8687 C.ar      1 MOL         0.2848
+      3 C3         -2.6406    2.7432    0.2398 C.ar      1 MOL         0.2785
+      4 C4         -1.2871    2.5197    0.3646 C.ar      1 MOL         0.3038
+      5 C5          0.1917   -0.1014    0.9400 C.3       1 MOL        -0.0935
+      6 C6         -0.0721    0.3940    3.3790 C.3       1 MOL        -0.0935
+      7 C7         -0.6900    2.1628    1.7040 C.3       1 MOL        -0.1274
+      8 C8         -0.6434    0.6475    1.9816 C.3       1 MOL        -0.0637
+      9 N1         -3.2051    3.0630   -0.9415 N.ar      1 MOL        -0.6269
+     10 N2         -0.4493    2.6090   -0.6874 N.ar      1 MOL        -0.6328
+     11 H1         -2.8202    3.4090   -2.9431 H         1 MOL         0.0329
+     12 H2         -0.3412    3.0011   -2.7145 H         1 MOL         0.0332
+     13 H3         -3.3202    2.6735    1.0811 H         1 MOL         0.0335
+     14 H4          1.2232    0.2664    0.9185 H         1 MOL         0.0361
+     15 H5         -0.2307    0.0093   -0.0635 H         1 MOL         0.0361
+     16 H6          0.2207   -1.1732    1.1646 H         1 MOL         0.0361
+     17 H7          0.9483    0.7835    3.4589 H         1 MOL         0.0361
+     18 H8         -0.6808    0.8772    4.1511 H         1 MOL         0.0361
+     19 H9         -0.0367   -0.6787    3.5963 H         1 MOL         0.0361
+     20 H10         0.3182    2.5893    1.7889 H         1 MOL         0.0605
+     21 H11        -1.2868    2.6637    2.4783 H         1 MOL         0.0605
+     22 H12        -1.6618    0.2391    1.9586 H         1 MOL         0.0610
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    9 ar
+     3    2   10 ar
+     4    3    4 ar
+     5    3    9 ar
+     6    4    7 1
+     7    4   10 ar
+     8    5    8 1
+     9    6    8 1
+    10    7    8 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    5   14 1
+    15    5   15 1
+    16    5   16 1
+    17    6   17 1
+    18    6   18 1
+    19    6   19 1
+    20    7   20 1
+    21    7   21 1
+    22    8   22 1
diff --git a/tripos_mol2/mobley_2725215.mol2 b/tripos_mol2/mobley_2725215.mol2
new file mode 100644
index 00000000..0d1a2ee6
--- /dev/null
+++ b/tripos_mol2/mobley_2725215.mol2
@@ -0,0 +1,92 @@
+@<TRIPOS>MOLECULE
+4-methylsulfonyl-2,6-dinitro-N,N-dipropyl-aniline
+   42    42     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          3.2271   -2.4538   -3.9787 C.ar      1 MOL         0.0406
+      2 C2          3.7452   -2.3881   -1.6198 C.ar      1 MOL         0.0406
+      3 C3          3.0768   -0.3694   -2.7666 C.ar      1 MOL         0.3281
+      4 C4          2.9542   -1.0862   -3.9569 C.ar      1 MOL        -0.1957
+      5 C5          3.4723   -1.0203   -1.5980 C.ar      1 MOL        -0.1957
+      6 C6          3.6226   -3.1048   -2.8101 C.ar      1 MOL        -0.3670
+      7 C7         -0.4696    2.8763   -3.3360 C.3       1 MOL        -0.0899
+      8 C8          5.2303    3.9072   -2.0710 C.3       1 MOL        -0.0899
+      9 C9          5.6944   -4.9202   -3.2175 C.3       1 MOL        -0.3733
+     10 C10         0.9177    2.3224   -3.6280 C.3       1 MOL        -0.1095
+     11 C11         4.1227    2.8960   -1.8114 C.3       1 MOL        -0.1095
+     12 C12         1.4837    1.5105   -2.4692 C.3       1 MOL         0.2366
+     13 C13         3.8846    1.9663   -2.9952 C.3       1 MOL         0.2366
+     14 N1          2.8015    1.0088   -2.7448 N.pl3     1 MOL        -0.7887
+     15 N2          2.5518   -0.4494   -5.1648 N.pl3     1 MOL         0.3200
+     16 N3          3.6076   -0.3145   -0.3692 N.pl3     1 MOL         0.3200
+     17 O1          1.3308   -0.3929   -5.4406 O.3       1 MOL        -0.1803
+     18 O2          4.7155    0.1973   -0.0850 O.3       1 MOL        -0.1803
+     19 O3          3.4311    0.0349   -5.9148 O.2       1 MOL        -0.1803
+     20 O4          2.6146   -0.2269    0.3900 O.2       1 MOL        -0.1803
+     21 O5          3.7664   -5.3341   -1.4894 O.2       1 MOL        -0.6424
+     22 O6          3.2445   -5.4223   -3.9523 O.2       1 MOL        -0.6424
+     23 S1          3.9601   -4.8179   -2.8369 S.o2      1 MOL         1.3943
+     24 H1          3.1304   -3.0162   -4.9048 H         1 MOL         0.1862
+     25 H2          4.0538   -2.8995   -0.7105 H         1 MOL         0.1862
+     26 H3         -1.1772    2.0688   -3.1222 H         1 MOL         0.0397
+     27 H4         -0.4356    3.5362   -2.4631 H         1 MOL         0.0397
+     28 H5         -0.8535    3.4567   -4.1805 H         1 MOL         0.0397
+     29 H6          6.1772    3.4039   -2.2910 H         1 MOL         0.0397
+     30 H7          4.9733    4.5350   -2.9304 H         1 MOL         0.0397
+     31 H8          5.3810    4.5642   -1.2089 H         1 MOL         0.0397
+     32 H9          5.9781   -5.9732   -3.2508 H         1 MOL         0.1239
+     33 H10         5.8627   -4.4479   -4.1865 H         1 MOL         0.1239
+     34 H11         6.2496   -4.3990   -2.4362 H         1 MOL         0.1239
+     35 H12         1.5928    3.1606   -3.8361 H         1 MOL         0.0538
+     36 H13         0.8762    1.7066   -4.5343 H         1 MOL         0.0538
+     37 H14         3.1955    3.4397   -1.5961 H         1 MOL         0.0538
+     38 H15         4.3711    2.3114   -0.9176 H         1 MOL         0.0538
+     39 H16         1.5606    2.1372   -1.5752 H         1 MOL         0.0528
+     40 H17         0.8424    0.6558   -2.2321 H         1 MOL         0.0528
+     41 H18         3.5992    2.5485   -3.8770 H         1 MOL         0.0528
+     42 H19         4.7861    1.3962   -3.2405 H         1 MOL         0.0528
+@<TRIPOS>BOND
+     1    1    4 ar
+     2    1    6 ar
+     3    2    5 ar
+     4    2    6 ar
+     5    3    4 ar
+     6    3    5 ar
+     7    3   14 1
+     8    4   15 1
+     9    5   16 1
+    10    6   23 1
+    11    7   10 1
+    12    8   11 1
+    13    9   23 1
+    14   10   12 1
+    15   11   13 1
+    16   12   14 1
+    17   13   14 1
+    18   15   17 1
+    19   15   19 2
+    20   16   18 1
+    21   16   20 2
+    22   21   23 2
+    23   22   23 2
+    24    1   24 1
+    25    2   25 1
+    26    7   26 1
+    27    7   27 1
+    28    7   28 1
+    29    8   29 1
+    30    8   30 1
+    31    8   31 1
+    32    9   32 1
+    33    9   33 1
+    34    9   34 1
+    35   10   35 1
+    36   10   36 1
+    37   11   37 1
+    38   11   38 1
+    39   12   39 1
+    40   12   40 1
+    41   13   41 1
+    42   13   42 1
diff --git a/mol2files_sybyl/mobley_2725802.mol2 b/tripos_mol2/mobley_2725802.mol2
similarity index 52%
rename from mol2files_sybyl/mobley_2725802.mol2
rename to tripos_mol2/mobley_2725802.mol2
index 0a4bdc30..bd762344 100644
--- a/mol2files_sybyl/mobley_2725802.mol2
+++ b/tripos_mol2/mobley_2725802.mol2
@@ -1,29 +1,29 @@
 @<TRIPOS>MOLECULE
-N_acetylpyrrolidine
+1-pyrrolidin-1-ylethanone
    19    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.8576   -2.3754    3.1485 C.2       1 MOL         0.6635
-      2 C2         -0.1848   -1.0587   -0.2182 C.3       1 MOL        -0.0935
-      3 C3          1.0829   -1.8649    0.0355 C.3       1 MOL        -0.0935
-      4 C4         -1.1613   -1.6371    0.7942 C.3       1 MOL         0.0987
-      5 C5          1.0860   -2.0286    1.5489 C.3       1 MOL         0.0987
-      6 C6          0.1446   -2.7768    4.2009 C.3       1 MOL        -0.1639
-      7 N1         -0.3265   -2.0398    1.9165 N.am      1 MOL        -0.4952
-      8 O1         -2.0624   -2.3650    3.4059 O.2       1 MOL        -0.6114
-      9 H1          0.0006    0.0001   -0.0007 H         1 MOL         0.0547
-     10 H2         -0.5466   -1.1404   -1.2468 H         1 MOL         0.0547
-     11 H3          1.0005   -2.8455   -0.4486 H         1 MOL         0.0547
-     12 H4          1.9860   -1.3734   -0.3364 H         1 MOL         0.0547
-     13 H5         -1.9252   -0.9219    1.1134 H         1 MOL         0.0475
-     14 H6         -1.6565   -2.5351    0.4082 H         1 MOL         0.0475
-     15 H7          1.5811   -2.9466    1.8784 H         1 MOL         0.0475
-     16 H8          1.5530   -1.1716    2.0464 H         1 MOL         0.0475
-     17 H9          0.9897   -2.0992    4.1310 H         1 MOL         0.0628
-     18 H10         0.4585   -3.7961    4.0028 H         1 MOL         0.0628
-     19 H11        -0.3280   -2.6934    5.1736 H         1 MOL         0.0628
+      1 C1         -0.8576   -2.3754    3.1485 C.2       1 MOL         0.6653
+      2 C2         -0.1848   -1.0587   -0.2182 C.3       1 MOL        -0.0933
+      3 C3          1.0829   -1.8649    0.0355 C.3       1 MOL        -0.0933
+      4 C4         -1.1613   -1.6371    0.7942 C.3       1 MOL         0.0977
+      5 C5          1.0860   -2.0286    1.5489 C.3       1 MOL         0.0977
+      6 C6          0.1446   -2.7768    4.2009 C.3       1 MOL        -0.1663
+      7 N1         -0.3265   -2.0398    1.9165 N.am      1 MOL        -0.4897
+      8 O1         -2.0624   -2.3650    3.4059 O.2       1 MOL        -0.6172
+      9 H1         -0.0000    0.0001   -0.0003 H         1 MOL         0.0543
+     10 H2         -0.5460   -1.1401   -1.2469 H         1 MOL         0.0543
+     11 H3          1.0004   -2.8457   -0.4481 H         1 MOL         0.0543
+     12 H4          1.9855   -1.3732   -0.3372 H         1 MOL         0.0543
+     13 H5         -1.9253   -0.9217    1.1127 H         1 MOL         0.0475
+     14 H6         -1.6560   -2.5353    0.4084 H         1 MOL         0.0475
+     15 H7          1.5856   -2.9456    1.8726 H         1 MOL         0.0475
+     16 H8          1.5537   -1.1704    2.0433 H         1 MOL         0.0475
+     17 H9          0.4578   -1.8938    4.7483 H         1 MOL         0.0640
+     18 H10         1.0012   -3.2373    3.7190 H         1 MOL         0.0640
+     19 H11        -0.3169   -3.4885    4.8780 H         1 MOL         0.0640
 @<TRIPOS>BOND
      1    1    6 1
      2    1    7 am
diff --git a/tripos_mol2/mobley_2727678.mol2 b/tripos_mol2/mobley_2727678.mol2
new file mode 100644
index 00000000..4b416a76
--- /dev/null
+++ b/tripos_mol2/mobley_2727678.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+5-iodo-1H-pyrimidine-2,4-dione
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6799    1.3319   -0.0633 C.2       1 MOL         0.0925
+      2 C2         -0.4156    0.9696    0.6155 C.2       1 MOL        -0.1942
+      3 C3         -0.8893   -0.4427    0.5030 C.2       1 MOL         0.7282
+      4 C4          1.0277   -0.8642   -1.0264 C.2       1 MOL         0.8027
+      5 N1          1.3819    0.4639   -0.8543 N.am      1 MOL        -0.4651
+      6 N2         -0.1141   -1.2509   -0.3219 N.am      1 MOL        -0.5834
+      7 O1         -1.8849   -0.8532    1.0938 O.2       1 MOL        -0.5848
+      8 O2          1.6640   -1.6403   -1.7397 O.2       1 MOL        -0.6262
+      9 I1         -1.4495    2.2858    1.7932 I         1 MOL        -0.0584
+     10 H1          1.0863    2.3366   -0.0317 H         1 MOL         0.1714
+     11 H2          2.2040    0.8108   -1.3397 H         1 MOL         0.3596
+     12 H3         -0.4078   -2.2186   -0.4217 H         1 MOL         0.3577
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    3 1
+     4    2    9 1
+     5    3    6 am
+     6    3    7 2
+     7    4    5 am
+     8    4    6 am
+     9    4    8 2
+    10    1   10 1
+    11    5   11 1
+    12    6   12 1
diff --git a/tripos_mol2/mobley_2751110.mol2 b/tripos_mol2/mobley_2751110.mol2
new file mode 100644
index 00000000..14922aa6
--- /dev/null
+++ b/tripos_mol2/mobley_2751110.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+4-nitrophenol
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0276
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0276
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.2003
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.2003
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2202
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1708
+      7 N1          4.0190   -2.2148   -0.0772 N.pl3     1 MOL         0.3190
+      8 O1          4.0382   -2.1852   -1.3314 O.3       1 MOL        -0.2124
+      9 O2          4.9403   -2.7442    0.5902 O.2       1 MOL        -0.2124
+     10 O3         -0.2886    0.0754    2.6122 O.3       1 MOL        -0.4831
+     11 H1          1.9063   -1.0127   -1.1992 H         1 MOL         0.1739
+     12 H2          3.6786   -2.1125    2.5763 H         1 MOL         0.1739
+     13 H3          0.0028   -0.0010   -0.0058 H         1 MOL         0.1581
+     14 H4          1.7719   -1.0986    3.7617 H         1 MOL         0.1581
+     15 H5         -0.1745   -0.0183    3.5714 H         1 MOL         0.4302
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   10 1
+     9    7    8 1
+    10    7    9 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15   10   15 1
diff --git a/tripos_mol2/mobley_2763835.mol2 b/tripos_mol2/mobley_2763835.mol2
new file mode 100644
index 00000000..5ed439e7
--- /dev/null
+++ b/tripos_mol2/mobley_2763835.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+ethoxybenzene
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1585
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1045
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1045
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1714
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1714
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1185
+      7 C7          1.7127    0.2141    6.0386 C.3       1 MOL        -0.1334
+      8 C8          1.0845   -0.0191    4.6811 C.3       1 MOL         0.1297
+      9 O1          1.7593   -1.0981    4.0359 O.3       1 MOL        -0.3349
+     10 H1          1.9184   -1.0206   -1.1979 H         1 MOL         0.1337
+     11 H2         -0.0001    0.0001    0.0001 H         1 MOL         0.1306
+     12 H3          3.7605   -2.0773    0.0830 H         1 MOL         0.1306
+     13 H4         -0.0785   -0.0345    2.4737 H         1 MOL         0.1423
+     14 H5          3.6889   -2.1149    2.5584 H         1 MOL         0.1423
+     15 H6          1.6263   -0.6769    6.6667 H         1 MOL         0.0488
+     16 H7          2.7717    0.4722    5.9347 H         1 MOL         0.0488
+     17 H8          1.2290    1.0539    6.5484 H         1 MOL         0.0488
+     18 H9          1.1743    0.8757    4.0579 H         1 MOL         0.0523
+     19 H10         0.0267   -0.2776    4.7867 H         1 MOL         0.0523
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    9 1
+     8    7    8 1
+     9    8    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
diff --git a/tripos_mol2/mobley_2771569.mol2 b/tripos_mol2/mobley_2771569.mol2
new file mode 100644
index 00000000..a8db68f2
--- /dev/null
+++ b/tripos_mol2/mobley_2771569.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+1-methylpiperazine
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.3124   -0.9378    0.4727 C.3       1 MOL         0.1610
+      2 C2          0.0898   -3.3035    0.5317 C.3       1 MOL         0.1610
+      3 C3         -0.0739   -0.8523    1.9823 C.3       1 MOL         0.1689
+      4 C4          0.3304   -3.2322    2.0417 C.3       1 MOL         0.1689
+      5 C5         -0.1859   -2.0442    4.0765 C.3       1 MOL         0.1593
+      6 N1          0.4337   -2.0438   -0.1317 N.3       1 MOL        -0.8195
+      7 N2         -0.4223   -2.1203    2.6363 N.3       1 MOL        -0.7354
+      8 H1         -1.3837   -1.0498    0.2627 H         1 MOL         0.0340
+      9 H2          0.0081   -0.0003    0.0052 H         1 MOL         0.0340
+     10 H3          0.7040   -4.1051    0.1069 H         1 MOL         0.0340
+     11 H4         -0.9574   -3.5600    0.3265 H         1 MOL         0.0340
+     12 H5          0.9747   -0.5881    2.1758 H         1 MOL         0.0360
+     13 H6         -0.6949   -0.0436    2.3858 H         1 MOL         0.0360
+     14 H7          0.0082   -4.1804    2.4886 H         1 MOL         0.0360
+     15 H8          1.4058   -3.1255    2.2387 H         1 MOL         0.0360
+     16 H9         -0.4489   -2.9931    4.5511 H         1 MOL         0.0313
+     17 H10        -0.7938   -1.2497    4.5179 H         1 MOL         0.0313
+     18 H11         0.8677   -1.8311    4.2758 H         1 MOL         0.0313
+     19 H12         0.2057   -2.1072   -1.1232 H         1 MOL         0.3618
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    6 1
+     3    2    4 1
+     4    2    6 1
+     5    3    7 1
+     6    4    7 1
+     7    5    7 1
+     8    1    8 1
+     9    1    9 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    3   13 1
+    14    4   14 1
+    15    4   15 1
+    16    5   16 1
+    17    5   17 1
+    18    5   18 1
+    19    6   19 1
diff --git a/tripos_mol2/mobley_2782339.mol2 b/tripos_mol2/mobley_2782339.mol2
new file mode 100644
index 00000000..f84ce4d5
--- /dev/null
+++ b/tripos_mol2/mobley_2782339.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+isoindoline-1,3-dione
+   16    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4087   -0.9494   -1.8988 C.ar      1 MOL        -0.1177
+      2 C2         -0.1118   -0.9479   -0.5202 C.ar      1 MOL        -0.1177
+      3 C3         -0.5588   -2.1488   -2.6010 C.ar      1 MOL        -0.0616
+      4 C4          0.0406   -2.1457    0.1841 C.ar      1 MOL        -0.0616
+      5 C5         -0.4040   -3.3182   -1.8860 C.ar      1 MOL        -0.1404
+      6 C6         -0.1119   -3.3166   -0.5286 C.ar      1 MOL        -0.1404
+      7 C7         -0.4965   -4.7098   -2.3265 C.2       1 MOL         0.7232
+      8 C8         -0.0150   -4.7072   -0.0858 C.2       1 MOL         0.7232
+      9 N1         -0.2546   -5.4684   -1.2055 N.am      1 MOL        -0.6231
+     10 O1         -0.7391   -5.0654   -3.4639 O.2       1 MOL        -0.5703
+     11 O2          0.2311   -5.0602    1.0516 O.2       1 MOL        -0.5703
+     12 H1         -0.5213   -0.0028   -2.4210 H         1 MOL         0.1442
+     13 H2         -0.0005   -0.0001    0.0001 H         1 MOL         0.1442
+     14 H3         -0.7867   -2.1496   -3.6604 H         1 MOL         0.1597
+     15 H4          0.2685   -2.1440    1.2436 H         1 MOL         0.1597
+     16 H5         -0.2532   -6.4822   -1.2046 H         1 MOL         0.3486
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7    9 am
+    10    7   10 2
+    11    8    9 am
+    12    8   11 2
+    13    1   12 1
+    14    2   13 1
+    15    3   14 1
+    16    4   15 1
+    17    9   16 1
diff --git a/tripos_mol2/mobley_2784376.mol2 b/tripos_mol2/mobley_2784376.mol2
new file mode 100644
index 00000000..985e7aab
--- /dev/null
+++ b/tripos_mol2/mobley_2784376.mol2
@@ -0,0 +1,26 @@
+@<TRIPOS>MOLECULE
+cyclopropane
+    9     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.5948   -0.7129    0.5570 C.3       1 MOL        -0.1366
+      2 C2          1.5175   -1.6099   -0.2149 C.3       1 MOL        -0.1366
+      3 C3          2.0779   -0.4929    0.6159 C.3       1 MOL        -0.1366
+      4 H1          0.0003    0.0003   -0.0001 H         1 MOL         0.0683
+      5 H2          0.1102   -1.1218    1.4344 H         1 MOL         0.0683
+      6 H3          1.6540   -2.6227    0.1430 H         1 MOL         0.0683
+      7 H4          1.5446   -1.5009   -1.2918 H         1 MOL         0.0683
+      8 H5          2.4818    0.3680    0.0983 H         1 MOL         0.0683
+      9 H6          2.5909   -0.7541    1.5330 H         1 MOL         0.0683
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    3 1
+     4    1    4 1
+     5    1    5 1
+     6    2    6 1
+     7    2    7 1
+     8    3    8 1
+     9    3    9 1
diff --git a/tripos_mol2/mobley_2789243.mol2 b/tripos_mol2/mobley_2789243.mol2
new file mode 100644
index 00000000..ffa92698
--- /dev/null
+++ b/tripos_mol2/mobley_2789243.mol2
@@ -0,0 +1,30 @@
+@<TRIPOS>MOLECULE
+3-chloropyridine
+   11    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2362
+      2 C2          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0906
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3937
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4045
+      5 C5          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.1063
+      6 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6559
+      7 Cl1         3.0741   -0.2130    3.7662 Cl        1 MOL        -0.0737
+      8 H1          0.0000   -0.0004   -0.0003 H         1 MOL         0.1502
+      9 H2          2.0780    0.6376    1.1980 H         1 MOL         0.1509
+     10 H3         -1.5509   -1.6290    1.0922 H         1 MOL         0.0266
+     11 H4          0.8782   -1.9829    4.3898 H         1 MOL         0.0368
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
diff --git a/tripos_mol2/mobley_2792521.mol2 b/tripos_mol2/mobley_2792521.mol2
new file mode 100644
index 00000000..cd6bc492
--- /dev/null
+++ b/tripos_mol2/mobley_2792521.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+(E)-hex-2-enal
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.4277   -0.6333   -1.9846 C.2       1 MOL        -0.2799
+      2 C2         -0.4112   -0.3116   -0.9925 C.2       1 MOL        -0.0880
+      3 C3          0.0180   -1.6511   -2.9710 C.2       1 MOL         0.5577
+      4 C4          0.1852    1.1417    2.5244 C.3       1 MOL        -0.0945
+      5 C5         -0.0929    0.7142    0.0569 C.3       1 MOL        -0.0655
+      6 C6         -0.1633    0.1124    1.4606 C.3       1 MOL        -0.0823
+      7 O1          0.7455   -1.9837   -3.8988 O.2       1 MOL        -0.5275
+      8 H1          1.4032   -0.1754   -2.0963 H         1 MOL         0.1514
+      9 H2         -1.3842   -0.7921   -0.9207 H         1 MOL         0.1244
+     10 H3         -0.9803   -2.0971   -2.8280 H         1 MOL        -0.0106
+     11 H4          1.1875    1.5507    2.3608 H         1 MOL         0.0353
+     12 H5         -0.5301    1.9704    2.5178 H         1 MOL         0.0353
+     13 H6          0.1637    0.6823    3.5175 H         1 MOL         0.0353
+     14 H7          0.9018    1.1457   -0.1098 H         1 MOL         0.0580
+     15 H8         -0.8141    1.5355   -0.0317 H         1 MOL         0.0580
+     16 H9         -1.1709   -0.2754    1.6544 H         1 MOL         0.0463
+     17 H10         0.5285   -0.7348    1.5415 H         1 MOL         0.0463
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    5 1
+     4    3    7 2
+     5    4    6 1
+     6    5    6 1
+     7    1    8 1
+     8    2    9 1
+     9    3   10 1
+    10    4   11 1
+    11    4   12 1
+    12    4   13 1
+    13    5   14 1
+    14    5   15 1
+    15    6   16 1
+    16    6   17 1
diff --git a/tripos_mol2/mobley_2802855.mol2 b/tripos_mol2/mobley_2802855.mol2
new file mode 100644
index 00000000..b6393361
--- /dev/null
+++ b/tripos_mol2/mobley_2802855.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+1-bromobutane
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.7538    0.4800   -1.7634 C.3       1 MOL        -0.0926
+      2 C2          0.0333   -0.3376   -0.7515 C.3       1 MOL        -0.0812
+      3 C3         -0.0289    0.2854    0.6426 C.3       1 MOL        -0.0819
+      4 C4          0.7269   -0.5612    1.6525 C.3       1 MOL        -0.0072
+      5 Br1         0.6726    0.2930    3.4008 Br        1 MOL        -0.1807
+      6 H1         -1.8025    0.5711   -1.4633 H         1 MOL         0.0360
+      7 H2         -0.3350    1.4877   -1.8442 H         1 MOL         0.0360
+      8 H3         -0.7189    0.0169   -2.7547 H         1 MOL         0.0360
+      9 H4          1.0764   -0.4095   -1.0810 H         1 MOL         0.0405
+     10 H5         -0.3689   -1.3571   -0.7221 H         1 MOL         0.0405
+     11 H6          0.3936    1.2976    0.6110 H         1 MOL         0.0558
+     12 H7         -1.0767    0.3907    0.9508 H         1 MOL         0.0558
+     13 H8          1.7829   -0.6672    1.3895 H         1 MOL         0.0716
+     14 H9          0.2792   -1.5515    1.7744 H         1 MOL         0.0716
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
diff --git a/tripos_mol2/mobley_282648.mol2 b/tripos_mol2/mobley_282648.mol2
new file mode 100644
index 00000000..2ec2c3a5
--- /dev/null
+++ b/tripos_mol2/mobley_282648.mol2
@@ -0,0 +1,45 @@
+@<TRIPOS>MOLECULE
+naphthalene
+   18    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1275
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1274
+      3 C3          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.1274
+      4 C4          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.1274
+      5 C5         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1177
+      6 C6          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1177
+      7 C7          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1177
+      8 C8          3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.1177
+      9 C9          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0369
+     10 C10         2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0369
+     11 H1         -1.5075   -1.7927    0.8092 H         1 MOL         0.1319
+     12 H2         -0.0002   -0.0001    0.0003 H         1 MOL         0.1319
+     13 H3          3.3725   -6.3445   -0.1817 H         1 MOL         0.1319
+     14 H4          4.8796   -4.5522   -0.9922 H         1 MOL         0.1319
+     15 H5         -0.7271   -4.1249    0.9034 H         1 MOL         0.1317
+     16 H6          2.2931   -0.5340   -0.7180 H         1 MOL         0.1317
+     17 H7          1.0801   -5.8101    0.5370 H         1 MOL         0.1317
+     18 H8          4.0995   -2.2191   -1.0860 H         1 MOL         0.1317
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7    9 ar
+    10    8   10 ar
+    11    9   10 ar
+    12    1   11 1
+    13    2   12 1
+    14    3   13 1
+    15    4   14 1
+    16    5   15 1
+    17    6   16 1
+    18    7   17 1
+    19    8   18 1
diff --git a/tripos_mol2/mobley_2837389.mol2 b/tripos_mol2/mobley_2837389.mol2
new file mode 100644
index 00000000..648f2fbc
--- /dev/null
+++ b/tripos_mol2/mobley_2837389.mol2
@@ -0,0 +1,28 @@
+@<TRIPOS>MOLECULE
+pyrrole
+   10    10     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.5204    0.4727    1.5759 C.2       1 MOL        -0.1964
+      2 C2          0.2891    0.0196    1.0414 C.2       1 MOL        -0.1964
+      3 C3          1.4575    0.3171    2.9431 C.2       1 MOL        -0.1699
+      4 C4         -0.4888   -0.3990    2.0983 C.2       1 MOL        -0.1699
+      5 N1          0.2315   -0.2133    3.2493 N.pl3     1 MOL        -0.1820
+      6 H1          2.3613    0.8687    1.0241 H         1 MOL         0.1499
+      7 H2         -0.0010    0.0003    0.0004 H         1 MOL         0.1499
+      8 H3          2.1729    0.5363    3.7231 H         1 MOL         0.1621
+      9 H4         -1.4869   -0.8126    2.1334 H         1 MOL         0.1621
+     10 H5         -0.0916   -0.4341    4.1811 H         1 MOL         0.2905
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 2
+     3    2    4 2
+     4    3    5 1
+     5    4    5 1
+     6    1    6 1
+     7    2    7 1
+     8    3    8 1
+     9    4    9 1
+    10    5   10 1
diff --git a/mol2files_sybyl/mobley_2844990.mol2 b/tripos_mol2/mobley_2844990.mol2
old mode 100755
new mode 100644
similarity index 88%
rename from mol2files_sybyl/mobley_2844990.mol2
rename to tripos_mol2/mobley_2844990.mol2
index db0c46d3..26d8bad0
--- a/mol2files_sybyl/mobley_2844990.mol2
+++ b/tripos_mol2/mobley_2844990.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1042
-      2 C2         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1188
-      3 C3         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1101
-      4 C4         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1080
+      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1045
+      2 C2         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1186
+      3 C3         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1097
+      4 C4         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1077
       5 C5         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0599
-      6 C6         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0694
-      7 C7         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0798
-      8 C8         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0753
+      6 C6         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0692
+      7 C7         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0799
+      8 C8         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0752
       9 C9         -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0199
-     10 C10        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0247
-     11 C11        -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0298
-     12 C12        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0154
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2041
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2137
-     15 Cl1         0.5869    0.1501   -0.1904 Cl        1 MOL        -0.0760
-     16 Cl2        -6.5765   -6.8064    1.3031 Cl        1 MOL        -0.0497
-     17 Cl3        -7.5665   -1.5565    2.5168 Cl        1 MOL        -0.0263
-     18 Cl4        -8.5681   -4.5652    2.3960 Cl        1 MOL        -0.0345
+     10 C10        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0248
+     11 C11        -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0304
+     12 C12        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0149
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2040
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2140
+     15 Cl1         0.5869    0.1501   -0.1904 Cl        1 MOL        -0.0763
+     16 Cl2        -6.5765   -6.8064    1.3031 Cl        1 MOL        -0.0498
+     17 Cl3        -7.5665   -1.5565    2.5168 Cl        1 MOL        -0.0267
+     18 Cl4        -8.5681   -4.5652    2.3960 Cl        1 MOL        -0.0344
      19 H1         -3.8085    1.1959    1.5875 H         1 MOL         0.1642
-     20 H2         -1.5313    1.7756    0.8481 H         1 MOL         0.1581
-     21 H3         -0.7764   -2.3634   -0.0989 H         1 MOL         0.1716
-     22 H4         -4.1427   -5.5868    0.6102 H         1 MOL         0.1774
+     20 H2         -1.5313    1.7756    0.8481 H         1 MOL         0.1582
+     21 H3         -0.7764   -2.3634   -0.0989 H         1 MOL         0.1717
+     22 H4         -4.1427   -5.5868    0.6102 H         1 MOL         0.1775
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    5 ar
diff --git a/mol2files_sybyl/mobley_2845466.mol2 b/tripos_mol2/mobley_2845466.mol2
old mode 100755
new mode 100644
similarity index 84%
rename from mol2files_sybyl/mobley_2845466.mol2
rename to tripos_mol2/mobley_2845466.mol2
index 57ae9835..d5401f03
--- a/mol2files_sybyl/mobley_2845466.mol2
+++ b/tripos_mol2/mobley_2845466.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1064
-      2 C2         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1061
-      3 C3         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1058
-      4 C4         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1055
-      5 C5         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0701
-      6 C6         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0717
-      7 C7         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0712
-      8 C8         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0701
-      9 C9         -1.8584    0.7400    0.8000 C.ar      1 MOL         0.0189
-     10 C10        -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0205
-     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0196
-     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0192
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2126
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2137
-     15 Cl1        -1.3752    2.3976    0.8945 Cl        1 MOL        -0.0522
-     16 Cl2         0.6047    0.0878   -0.2067 Cl        1 MOL        -0.0527
-     17 Cl3        -8.5702   -4.4909    2.4077 Cl        1 MOL        -0.0529
-     18 Cl4        -6.5903   -6.8009    1.3092 Cl        1 MOL        -0.0534
-     19 H1         -3.8221    1.1837    1.5917 H         1 MOL         0.1746
-     20 H2         -0.7789   -2.3666   -0.0973 H         1 MOL         0.1747
-     21 H3         -7.1865   -2.0380    2.3011 H         1 MOL         0.1752
-     22 H4         -4.1439   -5.5876    0.6099 H         1 MOL         0.1756
+      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1058
+      2 C2         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1057
+      3 C3         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1057
+      4 C4         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1057
+      5 C5         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0708
+      6 C6         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0708
+      7 C7         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0708
+      8 C8         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0708
+      9 C9         -1.8584    0.7400    0.8000 C.ar      1 MOL         0.0198
+     10 C10        -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0198
+     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0198
+     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0198
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2134
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2134
+     15 Cl1        -1.3752    2.3976    0.8944 Cl        1 MOL        -0.0531
+     16 Cl2         0.6047    0.0878   -0.2067 Cl        1 MOL        -0.0531
+     17 Cl3        -8.5702   -4.4909    2.4077 Cl        1 MOL        -0.0531
+     18 Cl4        -6.5903   -6.8009    1.3092 Cl        1 MOL        -0.0531
+     19 H1         -3.8221    1.1837    1.5917 H         1 MOL         0.1751
+     20 H2         -0.7789   -2.3666   -0.0973 H         1 MOL         0.1751
+     21 H3         -7.1865   -2.0380    2.3011 H         1 MOL         0.1751
+     22 H4         -4.1439   -5.5876    0.6099 H         1 MOL         0.1751
 @<TRIPOS>BOND
      1    1    5 ar
      2    1    9 ar
diff --git a/tripos_mol2/mobley_2850833.mol2 b/tripos_mol2/mobley_2850833.mol2
new file mode 100644
index 00000000..cf17d945
--- /dev/null
+++ b/tripos_mol2/mobley_2850833.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+2-hydroxybenzaldehyde
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1769
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0691
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0420
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1713
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.2744
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1686
+      7 C7          3.9701   -2.2777    2.7351 C.2       1 MOL         0.5764
+      8 O1          4.0061   -2.3365    3.9662 O.2       1 MOL        -0.5154
+      9 O2          1.7389   -1.0910    4.0373 O.3       1 MOL        -0.4915
+     10 H1          1.9181   -1.0197   -1.1981 H         1 MOL         0.1404
+     11 H2          0.0007    0.0002   -0.0006 H         1 MOL         0.1396
+     12 H3          3.7563   -2.0749    0.0727 H         1 MOL         0.1528
+     13 H4         -0.0794   -0.0358    2.4735 H         1 MOL         0.1550
+     14 H5          4.7989   -2.7157    2.1389 H         1 MOL        -0.0137
+     15 H6          2.5206   -1.5337    4.4029 H         1 MOL         0.4216
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    9 1
+     9    7    8 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    9   15 1
diff --git a/tripos_mol2/mobley_2859600.mol2 b/tripos_mol2/mobley_2859600.mol2
new file mode 100644
index 00000000..952d0627
--- /dev/null
+++ b/tripos_mol2/mobley_2859600.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+styrene
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1286
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1305
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1305
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1191
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1191
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0601
+      7 C7          2.8344   -1.0580    4.8992 C.2       1 MOL        -0.2090
+      8 C8          1.7557   -1.1009    4.1294 C.2       1 MOL        -0.1147
+      9 H1          1.9178   -1.0210   -1.1979 H         1 MOL         0.1299
+     10 H2         -0.0007   -0.0010    0.0001 H         1 MOL         0.1314
+     11 H3          3.7603   -2.0783    0.0839 H         1 MOL         0.1314
+     12 H4         -0.0836   -0.0330    2.4659 H         1 MOL         0.1329
+     13 H5          3.6934   -2.1192    2.5498 H         1 MOL         0.1329
+     14 H6          2.7076   -1.0667    5.9776 H         1 MOL         0.1141
+     15 H7          3.8514   -1.0011    4.5297 H         1 MOL         0.1141
+     16 H8          0.7813   -1.1266    4.5889 H         1 MOL         0.1251
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    8 2
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
diff --git a/mol2files_sybyl/mobley_2864987.mol2 b/tripos_mol2/mobley_2864987.mol2
similarity index 61%
rename from mol2files_sybyl/mobley_2864987.mol2
rename to tripos_mol2/mobley_2864987.mol2
index e216be8c..36eb92a8 100644
--- a/mol2files_sybyl/mobley_2864987.mol2
+++ b/tripos_mol2/mobley_2864987.mol2
@@ -1,28 +1,28 @@
 @<TRIPOS>MOLECULE
-pentan_2_ol
+(2R)-pentan-2-ol
    18    17     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.3634    0.7825   -0.7780 C.3       1 MOL        -0.0904
-      2 C2         -0.7529   -2.7862   -4.3246 C.3       1 MOL        -0.1245
-      3 C3          0.1199    0.3162   -2.1425 C.3       1 MOL        -0.0745
-      4 C4         -0.5207   -1.0174   -2.5371 C.3       1 MOL        -0.0769
-      5 C5         -0.0767   -1.4806   -3.9284 C.3       1 MOL         0.1433
-      6 O1         -0.3950   -0.4880   -4.9002 O.3       1 MOL        -0.6034
-      7 H1          0.1064    1.7354   -0.5151 H         1 MOL         0.0325
-      8 H2         -0.1101    0.0534   -0.0018 H         1 MOL         0.0325
-      9 H3         -1.4485    0.9261   -0.7744 H         1 MOL         0.0325
-     10 H4         -1.8421   -2.6714   -4.3576 H         1 MOL         0.0419
-     11 H5         -0.4382   -3.0887   -5.3292 H         1 MOL         0.0419
-     12 H6         -0.5063   -3.5902   -3.6245 H         1 MOL         0.0419
-     13 H7         -0.1180    1.0853   -2.8860 H         1 MOL         0.0408
-     14 H8          1.2109    0.2118   -2.1203 H         1 MOL         0.0408
-     15 H9         -0.2591   -1.7818   -1.7954 H         1 MOL         0.0480
-     16 H10        -1.6117   -0.9003   -2.5183 H         1 MOL         0.0480
-     17 H11         1.0097   -1.6199   -3.9459 H         1 MOL         0.0277
-     18 H12         0.1416   -0.6860   -5.6834 H         1 MOL         0.3980
+      1 C1         -0.3634    0.7825   -0.7780 C.3       1 MOL        -0.0917
+      2 C2         -0.7529   -2.7862   -4.3246 C.3       1 MOL        -0.1293
+      3 C3          0.1199    0.3162   -2.1425 C.3       1 MOL        -0.0795
+      4 C4         -0.5207   -1.0174   -2.5371 C.3       1 MOL        -0.0715
+      5 C5         -0.0767   -1.4806   -3.9284 C.3       1 MOL         0.1387
+      6 O1         -0.3950   -0.4880   -4.9002 O.3       1 MOL        -0.6002
+      7 H1         -0.1362    0.0287   -0.0177 H         1 MOL         0.0318
+      8 H2         -1.4456    0.9471   -0.7802 H         1 MOL         0.0318
+      9 H3          0.1262    1.7172   -0.4869 H         1 MOL         0.0318
+     10 H4         -1.8437   -2.6826   -4.3178 H         1 MOL         0.0420
+     11 H5         -0.4702   -3.0674   -5.3448 H         1 MOL         0.0420
+     12 H6         -0.4739   -3.5998   -3.6481 H         1 MOL         0.0420
+     13 H7         -0.1180    1.0853   -2.8860 H         1 MOL         0.0470
+     14 H8          1.2109    0.2118   -2.1203 H         1 MOL         0.0470
+     15 H9         -0.2591   -1.7818   -1.7954 H         1 MOL         0.0463
+     16 H10        -1.6117   -0.9003   -2.5183 H         1 MOL         0.0463
+     17 H11         1.0097   -1.6199   -3.9459 H         1 MOL         0.0289
+     18 H12        -0.0587   -0.8146   -5.7492 H         1 MOL         0.3965
 @<TRIPOS>BOND
      1    1    3 1
      2    2    5 1
diff --git a/tripos_mol2/mobley_2881590.mol2 b/tripos_mol2/mobley_2881590.mol2
new file mode 100644
index 00000000..06e837d7
--- /dev/null
+++ b/tripos_mol2/mobley_2881590.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+isobutyl nitrate
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9983   -0.3578   -0.2742 C.3       1 MOL        -0.0960
+      2 C2          1.1578    1.1798   -2.2511 C.3       1 MOL        -0.0960
+      3 C3          1.9991    1.9493   -0.0132 C.3       1 MOL         0.1203
+      4 C4          1.8182    0.7470   -0.9439 C.3       1 MOL        -0.0731
+      5 N1          2.8849    2.6095    2.0939 N.pl3     1 MOL         0.3748
+      6 O1          2.4394    3.6859    1.6941 O.3       1 MOL        -0.1795
+      7 O2          3.4658    2.3432    3.1486 O.2       1 MOL        -0.1795
+      8 O3          2.6754    1.5475    1.1709 O.3       1 MOL        -0.3472
+      9 H1         -0.0051    0.0026   -0.0230 H         1 MOL         0.0430
+     10 H2          1.4754   -0.7007    0.6503 H         1 MOL         0.0430
+     11 H3          0.8826   -1.2218   -0.9368 H         1 MOL         0.0430
+     12 H4          0.1652    1.6031   -2.0643 H         1 MOL         0.0430
+     13 H5          1.0346    0.3259   -2.9257 H         1 MOL         0.0430
+     14 H6          1.7569    1.9371   -2.7683 H         1 MOL         0.0430
+     15 H7          2.6000    2.7249   -0.4995 H         1 MOL         0.0743
+     16 H8          1.0323    2.3812    0.2672 H         1 MOL         0.0743
+     17 H9          2.8075    0.3294   -1.1709 H         1 MOL         0.0694
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 1
+     4    3    8 1
+     5    5    6 1
+     6    5    7 2
+     7    5    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
diff --git a/tripos_mol2/mobley_2913224.mol2 b/tripos_mol2/mobley_2913224.mol2
new file mode 100644
index 00000000..e7c49fda
--- /dev/null
+++ b/tripos_mol2/mobley_2913224.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+2-acetoxybenzoic acid
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1500
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0845
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0636
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1676
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1391
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1547
+      7 C7          3.9701   -2.2777    2.7351 C.2       1 MOL         0.6475
+      8 C8          2.3314    0.0263    4.6465 C.2       1 MOL         0.6399
+      9 C9          2.2132   -0.0809    6.1379 C.3       1 MOL        -0.1865
+     10 O1          3.8679   -2.8316    3.8333 O.2       1 MOL        -0.5198
+     11 O2          2.8707    0.9579    4.0641 O.2       1 MOL        -0.4568
+     12 O3          5.1553   -2.1929    2.0723 O.3       1 MOL        -0.6150
+     13 O4          1.7389   -1.0910    4.0373 O.3       1 MOL        -0.3532
+     14 H1          1.9181   -1.0197   -1.1981 H         1 MOL         0.1463
+     15 H2          0.0007    0.0002   -0.0006 H         1 MOL         0.1423
+     16 H3          3.7563   -2.0749    0.0727 H         1 MOL         0.1586
+     17 H4         -0.0794   -0.0358    2.4735 H         1 MOL         0.1589
+     18 H5          1.2853    0.3906    6.4713 H         1 MOL         0.0801
+     19 H6          3.0549    0.4378    6.6059 H         1 MOL         0.0801
+     20 H7          2.2413   -1.1317    6.4372 H         1 MOL         0.0801
+     21 H8          5.8974   -2.6125    2.5576 H         1 MOL         0.4472
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6   13 1
+     9    7   10 2
+    10    7   12 1
+    11    8    9 1
+    12    8   11 2
+    13    8   13 1
+    14    1   14 1
+    15    2   15 1
+    16    3   16 1
+    17    4   17 1
+    18    9   18 1
+    19    9   19 1
+    20    9   20 1
+    21   12   21 1
diff --git a/tripos_mol2/mobley_2923700.mol2 b/tripos_mol2/mobley_2923700.mol2
new file mode 100644
index 00000000..5aa93611
--- /dev/null
+++ b/tripos_mol2/mobley_2923700.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+4-ethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0916
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0916
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1833
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1833
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1124
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1193
+      7 C7          3.8428   -3.7179   -0.4317 C.3       1 MOL        -0.0893
+      8 C8          4.0745   -2.2433   -0.1117 C.3       1 MOL        -0.0332
+      9 O1         -0.2881    0.0765    2.6120 O.3       1 MOL        -0.4981
+     10 H1          1.9102   -1.0154   -1.1986 H         1 MOL         0.1334
+     11 H2          3.6809   -2.1132    2.5719 H         1 MOL         0.1334
+     12 H3          0.0027   -0.0010   -0.0060 H         1 MOL         0.1410
+     13 H4          1.7724   -1.0980    3.7615 H         1 MOL         0.1410
+     14 H5          3.6395   -4.2903    0.4798 H         1 MOL         0.0357
+     15 H6          4.7231   -4.1524   -0.9157 H         1 MOL         0.0357
+     16 H7          2.9884   -3.8440   -1.1052 H         1 MOL         0.0357
+     17 H8          4.2755   -1.6992   -1.0486 H         1 MOL         0.0449
+     18 H9          4.9957   -2.1451    0.4851 H         1 MOL         0.0449
+     19 H10        -0.1742   -0.0173    3.5713 H         1 MOL         0.4178
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    8 1
+     8    6    9 1
+     9    7    8 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/tripos_mol2/mobley_2925352.mol2 b/tripos_mol2/mobley_2925352.mol2
new file mode 100644
index 00000000..e21b09d2
--- /dev/null
+++ b/tripos_mol2/mobley_2925352.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+p-cresol
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0947
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0947
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1816
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1816
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1120
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1180
+      7 C7          4.0745   -2.2433   -0.1117 C.3       1 MOL        -0.0485
+      8 O1         -0.2881    0.0765    2.6120 O.3       1 MOL        -0.4978
+      9 H1          1.9102   -1.0154   -1.1986 H         1 MOL         0.1331
+     10 H2          3.6809   -2.1132    2.5719 H         1 MOL         0.1331
+     11 H3          0.0027   -0.0010   -0.0060 H         1 MOL         0.1409
+     12 H4          1.7724   -1.0980    3.7615 H         1 MOL         0.1409
+     13 H5          4.8663   -1.5001   -0.2668 H         1 MOL         0.0424
+     14 H6          4.4944   -3.0862    0.4525 H         1 MOL         0.0424
+     15 H7          3.7701   -2.6367   -1.0904 H         1 MOL         0.0424
+     16 H8         -0.1742   -0.0173    3.5713 H         1 MOL         0.4177
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
diff --git a/tripos_mol2/mobley_2929847.mol2 b/tripos_mol2/mobley_2929847.mol2
new file mode 100644
index 00000000..f691878c
--- /dev/null
+++ b/tripos_mol2/mobley_2929847.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+3-methylbutanoic acid
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.8485   -0.4578    1.2039 C.2       1 MOL         0.6412
+      2 C2          1.0711    0.0457    1.7142 C.3       1 MOL        -0.1013
+      3 C3          1.4318    0.2953   -0.7503 C.3       1 MOL        -0.1013
+      4 C4         -0.9198    0.1609    0.1859 C.3       1 MOL        -0.1246
+      5 C5          0.5338   -0.3162    0.3282 C.3       1 MOL        -0.0572
+      6 O1         -1.7503   -1.5774    1.6832 O.2       1 MOL        -0.5505
+      7 O2         -2.8146    0.4293    1.5550 O.3       1 MOL        -0.6190
+      8 H1          1.0547    1.1301    1.8668 H         1 MOL         0.0433
+      9 H2          2.1025   -0.2997    1.8441 H         1 MOL         0.0433
+     10 H3          0.4592   -0.4099    2.5000 H         1 MOL         0.0433
+     11 H4          1.4313    1.3892   -0.6945 H         1 MOL         0.0433
+     12 H5          2.4655   -0.0471   -0.6323 H         1 MOL         0.0433
+     13 H6          1.1022    0.0082   -1.7536 H         1 MOL         0.0433
+     14 H7         -1.2895   -0.0739   -0.8193 H         1 MOL         0.0800
+     15 H8         -0.9743    1.2466    0.3280 H         1 MOL         0.0800
+     16 H9          0.5715   -1.4082    0.2266 H         1 MOL         0.0512
+     17 H10        -3.4181    0.0618    2.2354 H         1 MOL         0.4417
+@<TRIPOS>BOND
+     1    1    4 1
+     2    1    6 2
+     3    1    7 1
+     4    2    5 1
+     5    3    5 1
+     6    4    5 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    7   17 1
diff --git a/tripos_mol2/mobley_2958326.mol2 b/tripos_mol2/mobley_2958326.mol2
new file mode 100644
index 00000000..76f1e606
--- /dev/null
+++ b/tripos_mol2/mobley_2958326.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+N-propylpropan-1-amine
+   22    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.0976    2.1286    0.4771 C.3       1 MOL        -0.0929
+      2 C2          5.5654    1.0137   -5.4076 C.3       1 MOL        -0.0929
+      3 C3          1.3094    1.3611   -0.8201 C.3       1 MOL        -0.0831
+      4 C4          4.2504    0.6556   -4.7298 C.3       1 MOL        -0.0831
+      5 C5          2.6189    1.7221   -1.5111 C.3       1 MOL         0.1683
+      6 C6          4.0584    1.3745   -3.3999 C.3       1 MOL         0.1683
+      7 N1          2.8015    1.0088   -2.7448 N.3       1 MOL        -0.8305
+      8 H1          1.9092    1.9333    1.1853 H         1 MOL         0.0338
+      9 H2          1.0740    3.2049    0.2782 H         1 MOL         0.0338
+     10 H3          0.1511    1.8546    0.9529 H         1 MOL         0.0338
+     11 H4          5.6262    2.0892   -5.6021 H         1 MOL         0.0338
+     12 H5          6.4077    0.7381   -4.7648 H         1 MOL         0.0338
+     13 H6          5.6816    0.4841   -6.3582 H         1 MOL         0.0338
+     14 H7          0.4779    1.5840   -1.4988 H         1 MOL         0.0453
+     15 H8          1.2782    0.2851   -0.6112 H         1 MOL         0.0453
+     16 H9          4.2304   -0.4261   -4.5536 H         1 MOL         0.0453
+     17 H10         3.4207    0.8894   -5.4074 H         1 MOL         0.0453
+     18 H11         2.6325    2.7893   -1.7536 H         1 MOL         0.0264
+     19 H12         3.4792    1.5076   -0.8693 H         1 MOL         0.0264
+     20 H13         4.8669    1.1101   -2.7111 H         1 MOL         0.0264
+     21 H14         4.0642    2.4612   -3.5311 H         1 MOL         0.0264
+     22 H15         2.8109   -0.0030   -2.5723 H         1 MOL         0.3564
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    7 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
+    20    6   21 1
+    21    7   22 1
diff --git a/mol2files_sybyl/mobley_2960202.mol2 b/tripos_mol2/mobley_2960202.mol2
old mode 100755
new mode 100644
similarity index 89%
rename from mol2files_sybyl/mobley_2960202.mol2
rename to tripos_mol2/mobley_2960202.mol2
index a7f98a26..00d17702
--- a/mol2files_sybyl/mobley_2960202.mol2
+++ b/tripos_mol2/mobley_2960202.mol2
@@ -5,27 +5,27 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1020
-      2 C2         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1020
-      3 C3         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0676
-      4 C4         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0692
-      5 C5         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0822
-      6 C6         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0819
-      7 C7         -1.8584    0.7400    0.8000 C.ar      1 MOL         0.0200
-      8 C8         -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0207
-      9 C9         -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0297
+      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1024
+      2 C2         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1023
+      3 C3         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0685
+      4 C4         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0685
+      5 C5         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0823
+      6 C6         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0823
+      7 C7         -1.8584    0.7400    0.8000 C.ar      1 MOL         0.0205
+      8 C8         -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0205
+      9 C9         -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0295
      10 C10        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0295
      11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0214
-     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0212
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2006
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2005
-     15 Cl1        -1.3753    2.3976    0.8910 Cl        1 MOL        -0.0496
+     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0214
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2010
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2010
+     15 Cl1        -1.3753    2.3976    0.8910 Cl        1 MOL        -0.0499
      16 Cl2         0.6055    0.0871   -0.2048 Cl        1 MOL        -0.0499
-     17 Cl3        -7.5649   -1.5539    2.5153 Cl        1 MOL        -0.0193
-     18 Cl4        -3.7248   -6.0327    0.3864 Cl        1 MOL        -0.0194
-     19 Cl5        -8.5737   -4.5509    2.3987 Cl        1 MOL        -0.0271
-     20 Cl6        -6.6458   -6.7987    1.3310 Cl        1 MOL        -0.0274
-     21 H1         -3.8229    1.1835    1.5908 H         1 MOL         0.1771
+     17 Cl3        -7.5649   -1.5539    2.5153 Cl        1 MOL        -0.0190
+     18 Cl4        -3.7248   -6.0327    0.3864 Cl        1 MOL        -0.0190
+     19 Cl5        -8.5737   -4.5509    2.3987 Cl        1 MOL        -0.0275
+     20 Cl6        -6.6458   -6.7987    1.3310 Cl        1 MOL        -0.0275
+     21 H1         -3.8229    1.1835    1.5908 H         1 MOL         0.1775
      22 H2         -0.7790   -2.3656   -0.0995 H         1 MOL         0.1775
 @<TRIPOS>BOND
      1    1    3 ar
diff --git a/tripos_mol2/mobley_296847.mol2 b/tripos_mol2/mobley_296847.mol2
new file mode 100644
index 00000000..2d34d582
--- /dev/null
+++ b/tripos_mol2/mobley_296847.mol2
@@ -0,0 +1,30 @@
+@<TRIPOS>MOLECULE
+pyridine
+   11    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0947
+      2 C2          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2461
+      3 C3          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2461
+      4 C4         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3932
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3932
+      6 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6655
+      7 H1          2.0856    0.6366    1.2102 H         1 MOL         0.1356
+      8 H2          0.0003   -0.0005   -0.0002 H         1 MOL         0.1438
+      9 H3          2.5508   -0.3630    3.4473 H         1 MOL         0.1438
+     10 H4         -1.5509   -1.6283    1.0918 H         1 MOL         0.0213
+     11 H5          0.8883   -1.9761    4.3905 H         1 MOL         0.0213
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    1    7 1
+     8    2    8 1
+     9    3    9 1
+    10    4   10 1
+    11    5   11 1
diff --git a/tripos_mol2/mobley_2972345.mol2 b/tripos_mol2/mobley_2972345.mol2
new file mode 100644
index 00000000..667f1dcc
--- /dev/null
+++ b/tripos_mol2/mobley_2972345.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+9,10-dihydroanthracene
+   26    28     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.0529   -0.1065   -0.6362 C.ar      1 MOL        -0.1292
+      2 C2          0.7015    0.1770   -0.8101 C.ar      1 MOL        -0.1290
+      3 C3          3.5505    3.0748   -7.0951 C.ar      1 MOL        -0.1290
+      4 C4          2.1990    3.3583   -7.2686 C.ar      1 MOL        -0.1290
+      5 C5          2.9505    0.1148   -1.6801 C.ar      1 MOL        -0.1289
+      6 C6          0.2472    0.6817   -2.0280 C.ar      1 MOL        -0.1289
+      7 C7          3.9612    2.2617   -6.0393 C.ar      1 MOL        -0.1289
+      8 C8          1.2578    2.8285   -6.3867 C.ar      1 MOL        -0.1289
+      9 C9          2.5064    0.6334   -2.9059 C.ar      1 MOL        -0.0681
+     10 C10         1.1431    0.9191   -3.0814 C.ar      1 MOL        -0.0681
+     11 C11         3.0241    1.7329   -5.1387 C.ar      1 MOL        -0.0681
+     12 C12         1.6607    2.0186   -5.3141 C.ar      1 MOL        -0.0681
+     13 C13         3.4951    0.8294   -4.0273 C.3       1 MOL         0.0090
+     14 C14         0.6168    1.4315   -4.3981 C.3       1 MOL         0.0090
+     15 H1          2.4077   -0.5052    0.3096 H         1 MOL         0.1318
+     16 H2         -0.0000   -0.0003   -0.0001 H         1 MOL         0.1318
+     17 H3          4.2845    3.4815   -7.7846 H         1 MOL         0.1318
+     18 H4          1.8768    3.9868   -8.0937 H         1 MOL         0.1318
+     19 H5          4.0017   -0.1215   -1.5342 H         1 MOL         0.1290
+     20 H6         -0.8131    0.8881   -2.1536 H         1 MOL         0.1290
+     21 H7          5.0192    2.0394   -5.9219 H         1 MOL         0.1290
+     22 H8          0.2045    3.0490   -6.5408 H         1 MOL         0.1290
+     23 H9          4.4141    1.2551   -3.6046 H         1 MOL         0.0608
+     24 H10         3.7345   -0.1520   -4.4553 H         1 MOL         0.0608
+     25 H11         0.1226    0.6034   -4.9210 H         1 MOL         0.0608
+     26 H12        -0.1331    2.2061   -4.1905 H         1 MOL         0.0608
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   12 ar
+    11    9   10 ar
+    12    9   13 1
+    13   10   14 1
+    14   11   12 ar
+    15   11   13 1
+    16   12   14 1
+    17    1   15 1
+    18    2   16 1
+    19    3   17 1
+    20    4   18 1
+    21    5   19 1
+    22    6   20 1
+    23    7   21 1
+    24    8   22 1
+    25   13   23 1
+    26   13   24 1
+    27   14   25 1
+    28   14   26 1
diff --git a/tripos_mol2/mobley_2972906.mol2 b/tripos_mol2/mobley_2972906.mol2
new file mode 100644
index 00000000..138ff620
--- /dev/null
+++ b/tripos_mol2/mobley_2972906.mol2
@@ -0,0 +1,26 @@
+@<TRIPOS>MOLECULE
+thiophene
+    9     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2528    0.8087   -2.0577 C.2       1 MOL        -0.1562
+      2 C2         -0.4682   -0.0882   -0.9718 C.2       1 MOL        -0.1561
+      3 C3         -0.9783    0.4538   -3.1737 C.2       1 MOL        -0.1720
+      4 C4         -1.3504   -1.0945   -1.2990 C.2       1 MOL        -0.1720
+      5 S1         -1.9146   -0.9556   -2.9098 S.3       1 MOL         0.0132
+      6 H1          0.4010    1.6704   -2.0224 H         1 MOL         0.1522
+      7 H2         -0.0002   -0.0001    0.0001 H         1 MOL         0.1522
+      8 H3         -1.0031    0.9546   -4.1312 H         1 MOL         0.1694
+      9 H4         -1.6902   -1.9046   -0.6692 H         1 MOL         0.1694
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 2
+     3    2    4 2
+     4    3    5 1
+     5    4    5 1
+     6    1    6 1
+     7    2    7 1
+     8    3    8 1
+     9    4    9 1
diff --git a/mol2files_sybyl/mobley_299266.mol2 b/tripos_mol2/mobley_299266.mol2
similarity index 56%
rename from mol2files_sybyl/mobley_299266.mol2
rename to tripos_mol2/mobley_299266.mol2
index 9a850419..a0363301 100644
--- a/mol2files_sybyl/mobley_299266.mol2
+++ b/tripos_mol2/mobley_299266.mol2
@@ -1,22 +1,22 @@
 @<TRIPOS>MOLECULE
-2_methylpropene
+2-methylprop-1-ene
    12    11     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.4692   -0.6874    0.6960 C.2       1 MOL        -0.2278
-      2 C2          1.1097   -1.7854    0.2679 C.2       1 MOL        -0.1172
-      3 C3          1.2141   -2.1252   -1.1893 C.3       1 MOL        -0.0580
-      4 C4          1.7622   -2.7443    1.2190 C.3       1 MOL        -0.0580
+      1 C1          0.4692   -0.6874    0.6960 C.2       1 MOL        -0.2323
+      2 C2          1.1097   -1.7854    0.2679 C.2       1 MOL        -0.1099
+      3 C3          1.2141   -2.1252   -1.1893 C.3       1 MOL        -0.0636
+      4 C4          1.7622   -2.7443    1.2190 C.3       1 MOL        -0.0636
       5 H1          0.3993   -0.4505    1.7524 H         1 MOL         0.1112
       6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1112
-      7 H3          2.2646   -2.1771   -1.4928 H         1 MOL         0.0398
-      8 H4          0.7465   -3.0951   -1.3875 H         1 MOL         0.0398
-      9 H5          0.7206   -1.3810   -1.8233 H         1 MOL         0.0398
-     10 H6          1.3238   -3.7419    1.1130 H         1 MOL         0.0398
-     11 H7          2.8354   -2.8123    1.0128 H         1 MOL         0.0398
-     12 H8          1.6420   -2.4362    2.2631 H         1 MOL         0.0398
+      7 H3          2.1151   -1.6768   -1.6201 H         1 MOL         0.0411
+      8 H4          1.2676   -3.2104   -1.3233 H         1 MOL         0.0411
+      9 H5          0.3543   -1.7603   -1.7611 H         1 MOL         0.0411
+     10 H6          1.0527   -3.5214    1.5214 H         1 MOL         0.0411
+     11 H7          2.6226   -3.2253    0.7424 H         1 MOL         0.0411
+     12 H8          2.1190   -2.2466    2.1271 H         1 MOL         0.0411
 @<TRIPOS>BOND
      1    1    2 2
      2    2    3 1
diff --git a/tripos_mol2/mobley_2996632.mol2 b/tripos_mol2/mobley_2996632.mol2
new file mode 100644
index 00000000..b3b92933
--- /dev/null
+++ b/tripos_mol2/mobley_2996632.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+chloroform
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0654    0.0828   -0.0478 C.3       1 MOL         0.2243
+      2 Cl1        -0.9538   -1.4475   -0.1352 Cl        1 MOL        -0.1144
+      3 Cl2         0.2491    0.5251    1.6387 Cl        1 MOL        -0.1144
+      4 Cl3         1.4517   -0.0250   -0.9566 Cl        1 MOL        -0.1144
+      5 H1         -0.6817    0.8646   -0.4992 H         1 MOL         0.1189
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/mol2files_sybyl/mobley_3006808.mol2 b/tripos_mol2/mobley_3006808.mol2
similarity index 78%
rename from mol2files_sybyl/mobley_3006808.mol2
rename to tripos_mol2/mobley_3006808.mol2
index e64634e3..8ac50ae4 100644
--- a/mol2files_sybyl/mobley_3006808.mol2
+++ b/tripos_mol2/mobley_3006808.mol2
@@ -1,19 +1,19 @@
 @<TRIPOS>MOLECULE
-222_trifluoroethanol
+2,2,2-trifluoroethanol
     9     8     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.7722   -0.3315    0.7004 C.3       1 MOL         0.0976
-      2 C2          1.3425    0.8421    1.4537 C.3       1 MOL         0.6490
-      3 O1          1.8121   -0.9630   -0.0310 O.3       1 MOL        -0.5785
-      4 F1          2.3095    0.4360    2.3055 F         1 MOL        -0.2379
-      5 F2          0.3914    1.4672    2.1793 F         1 MOL        -0.2379
-      6 F3          1.8891    1.7450    0.6124 F         1 MOL        -0.2379
-      7 H1          0.3377   -1.0582    1.3932 H         1 MOL         0.0620
-      8 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0620
-      9 H3          1.9282   -1.8483    0.3514 H         1 MOL         0.4215
+      1 C1          0.7722   -0.3315    0.7004 C.3       1 MOL         0.0952
+      2 C2          1.3425    0.8421    1.4537 C.3       1 MOL         0.6318
+      3 O1          1.8121   -0.9630   -0.0310 O.3       1 MOL        -0.5773
+      4 F1          2.3095    0.4360    2.3055 F         1 MOL        -0.2323
+      5 F2          0.3914    1.4672    2.1793 F         1 MOL        -0.2323
+      6 F3          1.8891    1.7450    0.6124 F         1 MOL        -0.2323
+      7 H1          0.3377   -1.0582    1.3932 H         1 MOL         0.0629
+      8 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0629
+      9 H3          1.4108   -1.7115   -0.5024 H         1 MOL         0.4212
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 1
diff --git a/mol2files_sybyl/mobley_303222.mol2 b/tripos_mol2/mobley_303222.mol2
similarity index 65%
rename from mol2files_sybyl/mobley_303222.mol2
rename to tripos_mol2/mobley_303222.mol2
index 8d065807..155518b2 100644
--- a/mol2files_sybyl/mobley_303222.mol2
+++ b/tripos_mol2/mobley_303222.mol2
@@ -1,19 +1,19 @@
 @<TRIPOS>MOLECULE
-propene
+prop-1-ene
     9     8     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.8212   -0.6789   -0.2025 C.2       1 MOL        -0.2259
-      2 C2          1.3491   -1.4450    0.7582 C.2       1 MOL        -0.1669
-      3 C3          0.8797   -1.4501    2.1744 C.3       1 MOL        -0.0635
-      4 H1          1.2086   -0.7222   -1.2145 H         1 MOL         0.1102
-      5 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1102
-      6 H3          2.1710   -2.1092    0.5059 H         1 MOL         0.1165
-      7 H4          0.5430   -2.4536    2.4520 H         1 MOL         0.0399
-      8 H5          0.0509   -0.7544    2.3386 H         1 MOL         0.0399
-      9 H6          1.7004   -1.1661    2.8401 H         1 MOL         0.0399
+      1 C1          0.8212   -0.6789   -0.2025 C.2       1 MOL        -0.2272
+      2 C2          1.3491   -1.4450    0.7582 C.2       1 MOL        -0.1633
+      3 C3          0.8797   -1.4501    2.1744 C.3       1 MOL        -0.0691
+      4 H1          1.2086   -0.7222   -1.2145 H         1 MOL         0.1101
+      5 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1101
+      6 H3          2.1710   -2.1092    0.5059 H         1 MOL         0.1167
+      7 H4          1.4342   -0.7057    2.7538 H         1 MOL         0.0409
+      8 H5          1.0159   -2.4253    2.6524 H         1 MOL         0.0409
+      9 H6         -0.1838   -1.1958    2.2155 H         1 MOL         0.0409
 @<TRIPOS>BOND
      1    1    2 2
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_3034976.mol2 b/tripos_mol2/mobley_3034976.mol2
similarity index 56%
rename from mol2files_sybyl/mobley_3034976.mol2
rename to tripos_mol2/mobley_3034976.mol2
index 3774aeb5..15a2e7f2 100644
--- a/mol2files_sybyl/mobley_3034976.mol2
+++ b/tripos_mol2/mobley_3034976.mol2
@@ -1,18 +1,18 @@
 @<TRIPOS>MOLECULE
-acetic_acid
+acetic acid
     8     7     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.6530    0.6105    1.1990 C.2       1 MOL         0.6339
-      2 C2         -1.0284    0.3448   -0.1340 C.3       1 MOL        -0.1451
-      3 O1         -2.6517    0.0533    1.6296 O.2       1 MOL        -0.5505
-      4 O2         -0.9598    1.5616    1.8714 O.3       1 MOL        -0.6133
-      5 H1         -1.0540    1.2519   -0.7428 H         1 MOL         0.0767
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0767
-      7 H3         -1.5932   -0.4376   -0.6489 H         1 MOL         0.0767
-      8 H4         -1.3554    1.7518    2.7487 H         1 MOL         0.4450
+      1 C1         -1.6530    0.6105    1.1990 C.2       1 MOL         0.6242
+      2 C2         -1.0284    0.3448   -0.1340 C.3       1 MOL        -0.1990
+      3 O1         -2.6517    0.0533    1.6296 O.2       1 MOL        -0.4847
+      4 O2         -0.9598    1.5616    1.8714 O.3       1 MOL        -0.5858
+      5 H1         -1.4624    1.0088   -0.8857 H         1 MOL         0.0743
+      6 H2          0.0533    0.4881   -0.0723 H         1 MOL         0.0743
+      7 H3         -1.2259   -0.6905   -0.4265 H         1 MOL         0.0743
+      8 H4         -0.1896    1.8857    1.3576 H         1 MOL         0.4224
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 2
diff --git a/tripos_mol2/mobley_3040612.mol2 b/tripos_mol2/mobley_3040612.mol2
new file mode 100644
index 00000000..0e7724f6
--- /dev/null
+++ b/tripos_mol2/mobley_3040612.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+1-ethyl-2-methyl-benzene
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1301
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1329
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1320
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1263
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0719
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0745
+      7 C7          3.9980   -2.2951    2.7528 C.3       1 MOL        -0.0555
+      8 C8          1.3198   -2.4499    4.7192 C.3       1 MOL        -0.0904
+      9 C9          1.7323   -1.0885    4.1677 C.3       1 MOL        -0.0369
+     10 H1          1.9184   -1.0189   -1.1977 H         1 MOL         0.1295
+     11 H2          0.0005    0.0001   -0.0007 H         1 MOL         0.1302
+     12 H3          3.7577   -2.0734    0.0740 H         1 MOL         0.1287
+     13 H4         -0.0811   -0.0352    2.4707 H         1 MOL         0.1291
+     14 H5          4.7800   -1.5591    2.9726 H         1 MOL         0.0443
+     15 H6          3.6459   -2.7242    3.6989 H         1 MOL         0.0443
+     16 H7          4.4421   -3.1156    2.1757 H         1 MOL         0.0443
+     17 H8          0.3521   -2.7625    4.3122 H         1 MOL         0.0361
+     18 H9          1.2336   -2.4148    5.8097 H         1 MOL         0.0361
+     19 H10         2.0566   -3.2183    4.4617 H         1 MOL         0.0361
+     20 H11         2.7064   -0.8052    4.5959 H         1 MOL         0.0460
+     21 H12         1.0231   -0.3246    4.5230 H         1 MOL         0.0460
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    9 1
+     9    8    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_3047364.mol2 b/tripos_mol2/mobley_3047364.mol2
new file mode 100644
index 00000000..db1bf886
--- /dev/null
+++ b/tripos_mol2/mobley_3047364.mol2
@@ -0,0 +1,72 @@
+@<TRIPOS>MOLECULE
+N2-ethyl-N4-isopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
+   32    32     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8368   -1.9476   -1.9785 C.ar      1 MOL         0.9199
+      2 C2          1.9470   -1.7979   -0.0338 C.ar      1 MOL         0.9158
+      3 C3          2.7019   -3.1535   -1.6553 C.ar      1 MOL         0.7992
+      4 C4         -1.6684   -1.5231   -4.7447 C.3       1 MOL        -0.1257
+      5 C5          2.8833   -2.9859    2.7643 C.3       1 MOL        -0.1088
+      6 C6          3.3509   -0.5442    3.1713 C.3       1 MOL        -0.1088
+      7 C7          4.3804   -5.0913   -0.6855 C.3       1 MOL        -0.0536
+      8 C8         -0.4331   -2.0793   -4.1222 C.3       1 MOL         0.2276
+      9 C9          3.1858   -1.6378    2.1262 C.3       1 MOL         0.2324
+     10 N1          0.8950   -1.3867   -0.7597 N.ar      1 MOL        -0.8389
+     11 N2          1.7020   -2.8361   -2.4935 N.ar      1 MOL        -0.7789
+     12 N3          2.8888   -2.6761   -0.4143 N.ar      1 MOL        -0.7728
+     13 N4         -0.2439   -1.5643   -2.8023 N.pl3     1 MOL        -0.8579
+     14 N5          2.0725   -1.2697    1.2178 N.pl3     1 MOL        -0.8451
+     15 S1          3.9017   -4.3271   -2.2507 S.3       1 MOL        -0.2798
+     16 H1         -2.5546   -1.7863   -4.1570 H         1 MOL         0.0471
+     17 H2         -1.6042   -0.4331   -4.8328 H         1 MOL         0.0471
+     18 H3         -1.7956   -1.9375   -5.7519 H         1 MOL         0.0471
+     19 H4          1.9716   -2.9356    3.3683 H         1 MOL         0.0468
+     20 H5          2.7482   -3.7658    2.0065 H         1 MOL         0.0468
+     21 H6          3.7054   -3.3001    3.4167 H         1 MOL         0.0468
+     22 H7          2.4467   -0.4519    3.7829 H         1 MOL         0.0468
+     23 H8          3.5390    0.4241    2.6961 H         1 MOL         0.0468
+     24 H9          4.1853   -0.7600    3.8482 H         1 MOL         0.0468
+     25 H10         5.1349   -5.8615   -0.8633 H         1 MOL         0.0702
+     26 H11         3.5075   -5.5495   -0.2141 H         1 MOL         0.0702
+     27 H12         4.7934   -4.3346   -0.0140 H         1 MOL         0.0702
+     28 H13         0.4478   -1.8128   -4.7139 H         1 MOL         0.0543
+     29 H14        -0.4922   -3.1692   -4.0494 H         1 MOL         0.0543
+     30 H15         4.1004   -1.7117    1.5278 H         1 MOL         0.0507
+     31 H16        -0.8906   -0.9007   -2.4214 H         1 MOL         0.4455
+     32 H17         1.4155   -0.6117    1.5745 H         1 MOL         0.4375
+@<TRIPOS>BOND
+     1    1   10 ar
+     2    1   11 ar
+     3    1   13 1
+     4    2   10 ar
+     5    2   12 ar
+     6    2   14 1
+     7    3   11 ar
+     8    3   12 ar
+     9    3   15 1
+    10    4    8 1
+    11    5    9 1
+    12    6    9 1
+    13    7   15 1
+    14    8   13 1
+    15    9   14 1
+    16    4   16 1
+    17    4   17 1
+    18    4   18 1
+    19    5   19 1
+    20    5   20 1
+    21    5   21 1
+    22    6   22 1
+    23    6   23 1
+    24    6   24 1
+    25    7   25 1
+    26    7   26 1
+    27    7   27 1
+    28    8   28 1
+    29    8   29 1
+    30    9   30 1
+    31   13   31 1
+    32   14   32 1
diff --git a/tripos_mol2/mobley_3053621.mol2 b/tripos_mol2/mobley_3053621.mol2
new file mode 100644
index 00000000..81f869ee
--- /dev/null
+++ b/tripos_mol2/mobley_3053621.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+benzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1301
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1301
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1301
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1301
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1301
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1301
+      7 H1          1.9174   -1.0203   -1.1978 H         1 MOL         0.1301
+      8 H2          0.0004    0.0003   -0.0003 H         1 MOL         0.1301
+      9 H3          3.7613   -2.0769    0.0841 H         1 MOL         0.1301
+     10 H4         -0.0760   -0.0377    2.4791 H         1 MOL         0.1301
+     11 H5          3.6848   -2.1150    2.5631 H         1 MOL         0.1301
+     12 H6          1.7665   -1.0955    3.7614 H         1 MOL         0.1301
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    1    7 1
+     8    2    8 1
+     9    3    9 1
+    10    4   10 1
+    11    5   11 1
+    12    6   12 1
diff --git a/tripos_mol2/mobley_3060426.mol2 b/tripos_mol2/mobley_3060426.mol2
new file mode 100644
index 00000000..60ee5fa9
--- /dev/null
+++ b/tripos_mol2/mobley_3060426.mol2
@@ -0,0 +1,65 @@
+@<TRIPOS>MOLECULE
+2,2,5-trimethylhexane
+   29    28     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.9342   -1.8242    2.0753 C.3       1 MOL        -0.0905
+      2 C2         -0.6962   -3.3249    0.0879 C.3       1 MOL        -0.0905
+      3 C3          2.0109    1.3693   -0.0501 C.3       1 MOL        -0.0862
+      4 C4          0.4674    1.4891   -2.0121 C.3       1 MOL        -0.0862
+      5 C5          0.1605    3.0457   -0.0703 C.3       1 MOL        -0.0862
+      6 C6         -0.0585   -0.9038   -0.1416 C.3       1 MOL        -0.0739
+      7 C7         -0.3453    0.5609    0.2207 C.3       1 MOL        -0.0682
+      8 C8         -1.0122   -1.8998    0.5497 C.3       1 MOL        -0.0673
+      9 C9          0.5518    1.6167   -0.4823 C.3       1 MOL        -0.0548
+     10 H1          0.0751   -2.0457    2.4346 H         1 MOL         0.0329
+     11 H2         -1.6273   -2.5309    2.5439 H         1 MOL         0.0329
+     12 H3         -1.1880   -0.8185    2.4277 H         1 MOL         0.0329
+     13 H4          0.3236   -3.6151    0.3628 H         1 MOL         0.0329
+     14 H5         -1.3873   -4.0436    0.5411 H         1 MOL         0.0329
+     15 H6         -0.7925   -3.4124   -0.9995 H         1 MOL         0.0329
+     16 H7          2.1205    1.4502    1.0373 H         1 MOL         0.0336
+     17 H8          2.3478    0.3696   -0.3469 H         1 MOL         0.0336
+     18 H9          2.6905    2.0975   -0.5075 H         1 MOL         0.0336
+     19 H10        -0.5556    1.6577   -2.3665 H         1 MOL         0.0336
+     20 H11         1.1217    2.2083   -2.5156 H         1 MOL         0.0336
+     21 H12         0.7727    0.4893   -2.3414 H         1 MOL         0.0336
+     22 H13        -0.8728    3.2706   -0.3571 H         1 MOL         0.0336
+     23 H14         0.8100    3.7959   -0.5325 H         1 MOL         0.0336
+     24 H15         0.2398    3.1777    1.0150 H         1 MOL         0.0336
+     25 H16         0.9758   -1.1561    0.1200 H         1 MOL         0.0407
+     26 H17        -0.1549   -1.0362   -1.2248 H         1 MOL         0.0407
+     27 H18        -0.2348    0.6846    1.3052 H         1 MOL         0.0391
+     28 H19        -1.3969    0.7791   -0.0088 H         1 MOL         0.0391
+     29 H20        -2.0415   -1.6699    0.2463 H         1 MOL         0.0446
+@<TRIPOS>BOND
+     1    1    8 1
+     2    2    8 1
+     3    3    9 1
+     4    4    9 1
+     5    5    9 1
+     6    6    7 1
+     7    6    8 1
+     8    7    9 1
+     9    1   10 1
+    10    1   11 1
+    11    1   12 1
+    12    2   13 1
+    13    2   14 1
+    14    2   15 1
+    15    3   16 1
+    16    3   17 1
+    17    3   18 1
+    18    4   19 1
+    19    4   20 1
+    20    4   21 1
+    21    5   22 1
+    22    5   23 1
+    23    5   24 1
+    24    6   25 1
+    25    6   26 1
+    26    7   27 1
+    27    7   28 1
+    28    8   29 1
diff --git a/tripos_mol2/mobley_3083321.mol2 b/tripos_mol2/mobley_3083321.mol2
new file mode 100644
index 00000000..17ac482e
--- /dev/null
+++ b/tripos_mol2/mobley_3083321.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+dimethoxymethane
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.0116    0.1712    0.4206 C.3       1 MOL         0.1133
+      2 C2          3.4841    1.7677   -1.8714 C.3       1 MOL         0.1133
+      3 C3          2.7630    1.7603    0.3811 C.3       1 MOL         0.3181
+      4 O1          1.3911    1.4995    0.0855 O.3       1 MOL        -0.3992
+      5 O2          3.6773    1.2212   -0.5734 O.3       1 MOL        -0.3992
+      6 H1         -0.0429    0.0203    0.1770 H         1 MOL         0.0376
+      7 H2          1.1779    0.0020    1.4875 H         1 MOL         0.0376
+      8 H3          1.6204   -0.5287   -0.1566 H         1 MOL         0.0376
+      9 H4          4.2043    1.3260   -2.5644 H         1 MOL         0.0376
+     10 H5          3.6157    2.8521   -1.8344 H         1 MOL         0.0376
+     11 H6          2.4703    1.5369   -2.2070 H         1 MOL         0.0376
+     12 H7          2.8986    2.8457    0.4467 H         1 MOL         0.0140
+     13 H8          3.0117    1.3462    1.3648 H         1 MOL         0.0140
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    5 1
+     3    3    4 1
+     4    3    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
diff --git a/tripos_mol2/mobley_3105103.mol2 b/tripos_mol2/mobley_3105103.mol2
new file mode 100644
index 00000000..ed17ac71
--- /dev/null
+++ b/tripos_mol2/mobley_3105103.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione
+   27    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.6093   -2.3334   -1.5640 C.2       1 MOL        -0.1886
+      2 C2         -1.5588   -1.2585   -0.7630 C.2       1 MOL         0.1080
+      3 C3         -2.7485   -2.5146   -2.5108 C.2       1 MOL         0.7291
+      4 C4         -3.6540   -0.3601   -1.6502 C.2       1 MOL         0.8105
+      5 C5         -0.4766   -0.9586    0.2367 C.3       1 MOL        -0.0838
+      6 C6         -4.6509   -2.8438   -4.2897 C.3       1 MOL        -0.1071
+      7 C7         -6.1208   -1.5895   -2.6915 C.3       1 MOL        -0.1071
+      8 C8         -4.7584   -0.3431   -4.3882 C.3       1 MOL        -0.1071
+      9 C9         -4.7956   -1.5628   -3.4601 C.3       1 MOL         0.1338
+     10 N1         -2.5557   -0.3133   -0.8087 N.am      1 MOL        -0.4689
+     11 N2         -3.6940   -1.4779   -2.5082 N.am      1 MOL        -0.4763
+     12 O1         -2.8149   -3.5184   -3.2194 O.2       1 MOL        -0.5910
+     13 O2         -4.5159    0.5221   -1.6260 O.2       1 MOL        -0.6424
+     14 Cl1        -0.4090   -3.5739   -1.5744 Cl        1 MOL        -0.0431
+     15 H1          0.3045   -0.3756   -0.2433 H         1 MOL         0.0709
+     16 H2         -0.0624   -1.8916    0.6095 H         1 MOL         0.0709
+     17 H3         -0.8985   -0.3960    1.0652 H         1 MOL         0.0709
+     18 H4         -3.7087   -2.8487   -4.8500 H         1 MOL         0.0519
+     19 H5         -4.6682   -3.7353   -3.6531 H         1 MOL         0.0519
+     20 H6         -5.4628   -2.9349   -5.0206 H         1 MOL         0.0519
+     21 H7         -6.2472   -0.6819   -2.0897 H         1 MOL         0.0519
+     22 H8         -6.1618   -2.4422   -2.0037 H         1 MOL         0.0519
+     23 H9         -6.9758   -1.6642   -3.3726 H         1 MOL         0.0519
+     24 H10        -4.8601    0.5888   -3.8200 H         1 MOL         0.0519
+     25 H11        -3.8178   -0.2963   -4.9480 H         1 MOL         0.0519
+     26 H12        -5.5803   -0.3718   -5.1130 H         1 MOL         0.0519
+     27 H13        -2.4803    0.4791   -0.1764 H         1 MOL         0.3544
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    1   14 1
+     4    2    5 1
+     5    2   10 1
+     6    3   11 am
+     7    3   12 2
+     8    4   10 am
+     9    4   11 am
+    10    4   13 2
+    11    6    9 1
+    12    7    9 1
+    13    8    9 1
+    14    9   11 1
+    15    5   15 1
+    16    5   16 1
+    17    5   17 1
+    18    6   18 1
+    19    6   19 1
+    20    6   20 1
+    21    7   21 1
+    22    7   22 1
+    23    7   23 1
+    24    8   24 1
+    25    8   25 1
+    26    8   26 1
+    27   10   27 1
diff --git a/mol2files_sybyl/mobley_313406.mol2 b/tripos_mol2/mobley_313406.mol2
similarity index 67%
rename from mol2files_sybyl/mobley_313406.mol2
rename to tripos_mol2/mobley_313406.mol2
index 48c85d27..0cf65640 100644
--- a/mol2files_sybyl/mobley_313406.mol2
+++ b/tripos_mol2/mobley_313406.mol2
@@ -1,22 +1,22 @@
 @<TRIPOS>MOLECULE
-propan_1_ol
+propan-1-ol
    12    11     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.0035   -0.6640    0.8700 C.3       1 MOL        -0.0888
-      2 C2          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.1040
-      3 C3          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1306
-      4 O1          2.4570   -1.0814    3.6686 O.3       1 MOL        -0.6011
-      5 H1         -0.9070   -0.4562    1.4521 H         1 MOL         0.0361
-      6 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0361
-      7 H3         -0.0566   -1.6961    0.5094 H         1 MOL         0.0361
-      8 H4          1.2990    0.6047    2.0239 H         1 MOL         0.0443
-      9 H5          2.1379   -0.6194    1.0950 H         1 MOL         0.0443
-     10 H6          0.4098   -1.1652    3.5724 H         1 MOL         0.0348
-     11 H7          1.2804   -2.4035    2.6318 H         1 MOL         0.0348
-     12 H8          3.1748   -0.9751    3.0234 H         1 MOL         0.3972
+      1 C1         -0.0035   -0.6640    0.8700 C.3       1 MOL        -0.0927
+      2 C2          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.0861
+      3 C3          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1331
+      4 O1          2.4570   -1.0814    3.6686 O.3       1 MOL        -0.6040
+      5 H1         -0.0766   -1.7059    0.5423 H         1 MOL         0.0348
+      6 H2         -0.8985   -0.4284    1.4543 H         1 MOL         0.0348
+      7 H3          0.0009   -0.0237   -0.0177 H         1 MOL         0.0348
+      8 H4          1.2990    0.6047    2.0239 H         1 MOL         0.0539
+      9 H5          2.1379   -0.6194    1.0950 H         1 MOL         0.0539
+     10 H6          0.4098   -1.1652    3.5724 H         1 MOL         0.0193
+     11 H7          1.2804   -2.4035    2.6318 H         1 MOL         0.0193
+     12 H8          2.4459   -1.6736    4.4381 H         1 MOL         0.3987
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_3144334.mol2 b/tripos_mol2/mobley_3144334.mol2
new file mode 100644
index 00000000..dc40695c
--- /dev/null
+++ b/tripos_mol2/mobley_3144334.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+2,5-dimethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1612
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0975
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.2115
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0438
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1037
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1250
+      7 C7          4.0737   -2.2444   -0.1125 C.3       1 MOL        -0.0553
+      8 C8         -0.3977    0.1356    2.6590 C.3       1 MOL        -0.0438
+      9 O1          1.7731   -1.1089    4.0375 O.3       1 MOL        -0.4999
+     10 H1          1.9108   -1.0163   -1.1988 H         1 MOL         0.1319
+     11 H2          0.0038   -0.0034   -0.0095 H         1 MOL         0.1344
+     12 H3          3.6844   -2.1153    2.5658 H         1 MOL         0.1322
+     13 H4          4.8656   -1.5016   -0.2685 H         1 MOL         0.0451
+     14 H5          4.4935   -3.0871    0.4519 H         1 MOL         0.0451
+     15 H6          3.7681   -2.6381   -1.0906 H         1 MOL         0.0451
+     16 H7         -1.1911   -0.6059    2.8095 H         1 MOL         0.0468
+     17 H8         -0.1021    0.5342    3.6376 H         1 MOL         0.0468
+     18 H9         -0.8086    0.9749    2.0838 H         1 MOL         0.0468
+     19 H10         2.5634   -1.5566    4.3781 H         1 MOL         0.4176
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    4 ar
+     5    3    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/mol2files_sybyl/mobley_3151666.mol2 b/tripos_mol2/mobley_3151666.mol2
similarity index 78%
rename from mol2files_sybyl/mobley_3151666.mol2
rename to tripos_mol2/mobley_3151666.mol2
index c00f2e84..17ef4380 100644
--- a/mol2files_sybyl/mobley_3151666.mol2
+++ b/tripos_mol2/mobley_3151666.mol2
@@ -1,43 +1,43 @@
 @<TRIPOS>MOLECULE
-decan_1_ol
+decan-1-ol
    33    32     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -2.9628    2.3594    0.3759 C.3       1 MOL        -0.0896
-      2 C2         -3.3899    2.1891   -1.0732 C.3       1 MOL        -0.0777
-      3 C3         -3.3848    0.7182   -1.4892 C.3       1 MOL        -0.0768
-      4 C4         -3.8476    0.5476   -2.9381 C.3       1 MOL        -0.0765
-      5 C5         -3.8779   -0.9289   -3.3391 C.3       1 MOL        -0.0761
-      6 C6         -4.4032   -1.1639   -4.7582 C.3       1 MOL        -0.0768
-      7 C7         -4.5034   -2.6442   -5.1326 C.3       1 MOL        -0.0761
-      8 C8         -5.0037   -2.8195   -6.5688 C.3       1 MOL        -0.0759
-      9 C9         -5.1331   -4.3010   -6.9352 C.3       1 MOL        -0.0790
-     10 C10        -5.6614   -4.5005   -8.3505 C.3       1 MOL         0.1340
-     11 O1         -5.7443   -5.8873   -8.6459 O.3       1 MOL        -0.6034
-     12 H1         -1.9488    1.9780    0.5333 H         1 MOL         0.0314
-     13 H2         -3.6398    1.8250    1.0500 H         1 MOL         0.0314
-     14 H3         -2.9738    3.4182    0.6526 H         1 MOL         0.0314
-     15 H4         -4.3939    2.6094   -1.2041 H         1 MOL         0.0368
-     16 H5         -2.7119    2.7610   -1.7174 H         1 MOL         0.0368
-     17 H6         -2.3742    0.3074   -1.3758 H         1 MOL         0.0382
-     18 H7         -4.0428    0.1467   -0.8234 H         1 MOL         0.0382
-     19 H8         -3.1708    1.1025   -3.5973 H         1 MOL         0.0383
-     20 H9         -4.8476    0.9817   -3.0572 H         1 MOL         0.0383
-     21 H10        -2.8740   -1.3601   -3.2423 H         1 MOL         0.0378
-     22 H11        -4.5246   -1.4757   -2.6415 H         1 MOL         0.0378
-     23 H12        -3.7623   -0.6416   -5.4789 H         1 MOL         0.0391
-     24 H13        -5.3984   -0.7080   -4.8329 H         1 MOL         0.0391
-     25 H14        -5.1866   -3.1530   -4.4419 H         1 MOL         0.0383
-     26 H15        -3.5233   -3.1240   -5.0343 H         1 MOL         0.0383
-     27 H16        -4.3080   -2.3303   -7.2615 H         1 MOL         0.0425
-     28 H17        -5.9744   -2.3219   -6.6799 H         1 MOL         0.0425
-     29 H18        -4.1562   -4.7898   -6.8458 H         1 MOL         0.0509
-     30 H19        -5.8138   -4.7837   -6.2234 H         1 MOL         0.0509
-     31 H20        -4.9826   -4.0354   -9.0722 H         1 MOL         0.0187
-     32 H21        -6.6547   -4.0548   -8.4648 H         1 MOL         0.0187
-     33 H22        -6.5215   -6.0074   -9.2157 H         1 MOL         0.3985
+      1 C1         -2.9628    2.3594    0.3759 C.3       1 MOL        -0.0919
+      2 C2         -3.3899    2.1891   -1.0732 C.3       1 MOL        -0.0797
+      3 C3         -3.3848    0.7182   -1.4892 C.3       1 MOL        -0.0789
+      4 C4         -3.8476    0.5476   -2.9381 C.3       1 MOL        -0.0771
+      5 C5         -3.8779   -0.9289   -3.3391 C.3       1 MOL        -0.0778
+      6 C6         -4.4032   -1.1639   -4.7582 C.3       1 MOL        -0.0780
+      7 C7         -4.5034   -2.6442   -5.1326 C.3       1 MOL        -0.0779
+      8 C8         -5.0037   -2.8195   -6.5688 C.3       1 MOL        -0.0783
+      9 C9         -5.1331   -4.3010   -6.9352 C.3       1 MOL        -0.0831
+     10 C10        -5.6614   -4.5005   -8.3505 C.3       1 MOL         0.1324
+     11 O1         -5.7443   -5.8873   -8.6459 O.3       1 MOL        -0.6017
+     12 H1         -1.9614    1.9487    0.5405 H         1 MOL         0.0331
+     13 H2         -3.6581    1.8519    1.0522 H         1 MOL         0.0331
+     14 H3         -2.9425    3.4205    0.6431 H         1 MOL         0.0331
+     15 H4         -4.3939    2.6094   -1.2041 H         1 MOL         0.0377
+     16 H5         -2.7119    2.7610   -1.7174 H         1 MOL         0.0377
+     17 H6         -2.3742    0.3074   -1.3758 H         1 MOL         0.0383
+     18 H7         -4.0428    0.1467   -0.8234 H         1 MOL         0.0383
+     19 H8         -3.1708    1.1025   -3.5973 H         1 MOL         0.0385
+     20 H9         -4.8476    0.9817   -3.0572 H         1 MOL         0.0385
+     21 H10        -2.8740   -1.3601   -3.2423 H         1 MOL         0.0394
+     22 H11        -4.5246   -1.4757   -2.6415 H         1 MOL         0.0394
+     23 H12        -3.7623   -0.6416   -5.4789 H         1 MOL         0.0390
+     24 H13        -5.3984   -0.7080   -4.8329 H         1 MOL         0.0390
+     25 H14        -5.1866   -3.1530   -4.4419 H         1 MOL         0.0412
+     26 H15        -3.5233   -3.1240   -5.0343 H         1 MOL         0.0412
+     27 H16        -4.3080   -2.3303   -7.2615 H         1 MOL         0.0388
+     28 H17        -5.9744   -2.3219   -6.6799 H         1 MOL         0.0388
+     29 H18        -4.1562   -4.7898   -6.8458 H         1 MOL         0.0549
+     30 H19        -5.8138   -4.7837   -6.2234 H         1 MOL         0.0549
+     31 H20        -4.9826   -4.0354   -9.0722 H         1 MOL         0.0190
+     32 H21        -6.6547   -4.0548   -8.4648 H         1 MOL         0.0190
+     33 H22        -6.0839   -5.9617   -9.5527 H         1 MOL         0.3988
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_3167746.mol2 b/tripos_mol2/mobley_3167746.mol2
similarity index 73%
rename from mol2files_sybyl/mobley_3167746.mol2
rename to tripos_mol2/mobley_3167746.mol2
index 73270af5..447345fc 100644
--- a/mol2files_sybyl/mobley_3167746.mol2
+++ b/tripos_mol2/mobley_3167746.mol2
@@ -1,36 +1,36 @@
 @<TRIPOS>MOLECULE
-n_octane
+octane
    26    25     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.6305   -1.0371    0.8855 C.3       1 MOL        -0.0896
-      2 C2          1.2682    5.2725    7.1253 C.3       1 MOL        -0.0896
-      3 C3          0.3402   -0.5163    2.2849 C.3       1 MOL        -0.0777
-      4 C4          1.5800    4.7414    5.7353 C.3       1 MOL        -0.0777
-      5 C5          0.8896    0.8977    2.4784 C.3       1 MOL        -0.0765
-      6 C6          0.9368    3.3747    5.5006 C.3       1 MOL        -0.0765
-      7 C7          0.6119    1.4737    3.8699 C.3       1 MOL        -0.0766
-      8 C8          1.2248    2.8588    4.0888 C.3       1 MOL        -0.0766
-      9 H1          0.1700   -0.3974    0.1258 H         1 MOL         0.0314
-     10 H2          1.7081   -1.0754    0.6962 H         1 MOL         0.0314
-     11 H3          0.2290   -2.0485    0.7670 H         1 MOL         0.0314
-     12 H4          1.7373    6.2505    7.2712 H         1 MOL         0.0314
-     13 H5          1.6464    4.5955    7.8980 H         1 MOL         0.0314
-     14 H6          0.1891    5.3887    7.2679 H         1 MOL         0.0314
-     15 H7         -0.7430   -0.5296    2.4446 H         1 MOL         0.0371
-     16 H8          0.7875   -1.1945    3.0207 H         1 MOL         0.0371
-     17 H9          1.2183    5.4568    4.9877 H         1 MOL         0.0371
-     18 H10         2.6669    4.6672    5.6143 H         1 MOL         0.0371
-     19 H11         1.9760    0.8834    2.3259 H         1 MOL         0.0377
-     20 H12         0.4731    1.5652    1.7141 H         1 MOL         0.0377
-     21 H13         1.3176    2.6584    6.2388 H         1 MOL         0.0377
-     22 H14        -0.1472    3.4480    5.6508 H         1 MOL         0.0377
-     23 H15        -0.4707    1.5163    4.0409 H         1 MOL         0.0383
-     24 H16         1.0217    0.7796    4.6143 H         1 MOL         0.0383
-     25 H17         0.8197    3.5687    3.3591 H         1 MOL         0.0383
-     26 H18         2.3088    2.8106    3.9300 H         1 MOL         0.0383
+      1 C1          0.6305   -1.0371    0.8855 C.3       1 MOL        -0.0918
+      2 C2          1.2682    5.2725    7.1253 C.3       1 MOL        -0.0917
+      3 C3          0.3402   -0.5163    2.2849 C.3       1 MOL        -0.0800
+      4 C4          1.5800    4.7414    5.7353 C.3       1 MOL        -0.0800
+      5 C5          0.8896    0.8977    2.4784 C.3       1 MOL        -0.0791
+      6 C6          0.9368    3.3747    5.5006 C.3       1 MOL        -0.0791
+      7 C7          0.6119    1.4737    3.8699 C.3       1 MOL        -0.0782
+      8 C8          1.2248    2.8588    4.0888 C.3       1 MOL        -0.0782
+      9 H1          1.7065   -1.0405    0.6839 H         1 MOL         0.0327
+     10 H2          0.2535   -2.0572    0.7599 H         1 MOL         0.0327
+     11 H3          0.1464   -0.4019    0.1370 H         1 MOL         0.0327
+     12 H4          1.6222    4.5711    7.8871 H         1 MOL         0.0327
+     13 H5          0.1902    5.4064    7.2614 H         1 MOL         0.0327
+     14 H6          1.7588    6.2361    7.2963 H         1 MOL         0.0327
+     15 H7         -0.7430   -0.5296    2.4446 H         1 MOL         0.0377
+     16 H8          0.7875   -1.1945    3.0207 H         1 MOL         0.0377
+     17 H9          1.2183    5.4568    4.9877 H         1 MOL         0.0377
+     18 H10         2.6669    4.6672    5.6143 H         1 MOL         0.0377
+     19 H11         1.9760    0.8834    2.3259 H         1 MOL         0.0387
+     20 H12         0.4731    1.5652    1.7141 H         1 MOL         0.0387
+     21 H13         1.3176    2.6584    6.2388 H         1 MOL         0.0387
+     22 H14        -0.1472    3.4480    5.6508 H         1 MOL         0.0387
+     23 H15        -0.4707    1.5163    4.0409 H         1 MOL         0.0391
+     24 H16         1.0217    0.7796    4.6143 H         1 MOL         0.0391
+     25 H17         0.8197    3.5687    3.3591 H         1 MOL         0.0391
+     26 H18         2.3088    2.8106    3.9300 H         1 MOL         0.0391
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_3169935.mol2 b/tripos_mol2/mobley_3169935.mol2
new file mode 100644
index 00000000..1e70e286
--- /dev/null
+++ b/tripos_mol2/mobley_3169935.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+2-chloroaniline
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0874
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1711
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1910
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0826
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1606
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0521
+      7 N1          3.9426   -2.2616    2.7041 N.pl3     1 MOL        -0.8248
+      8 Cl1         1.7069   -1.0827    4.4006 Cl        1 MOL        -0.1055
+      9 H1          1.9183   -1.0197   -1.1979 H         1 MOL         0.1340
+     10 H2          0.0001   -0.0002   -0.0002 H         1 MOL         0.1358
+     11 H3          3.7562   -2.0743    0.0718 H         1 MOL         0.1347
+     12 H4         -0.0839   -0.0329    2.4644 H         1 MOL         0.1450
+     13 H5          4.6744   -2.7031    2.1876 H         1 MOL         0.4022
+     14 H6          3.8953   -2.3218    3.6998 H         1 MOL         0.4022
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
diff --git a/tripos_mol2/mobley_3183805.mol2 b/tripos_mol2/mobley_3183805.mol2
new file mode 100644
index 00000000..dc98d73b
--- /dev/null
+++ b/tripos_mol2/mobley_3183805.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+1,2,4-trimethylbenzene
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1315
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1250
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1288
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0790
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0809
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0732
+      7 C7          4.0743   -2.2433   -0.1121 C.3       1 MOL        -0.0523
+      8 C8         -0.4007    0.1371    2.6541 C.3       1 MOL        -0.0534
+      9 C9          1.7757   -1.1129    4.1687 C.3       1 MOL        -0.0540
+     10 H1          1.9103   -1.0148   -1.1988 H         1 MOL         0.1291
+     11 H2          0.0048   -0.0016   -0.0096 H         1 MOL         0.1296
+     12 H3          3.6860   -2.1163    2.5632 H         1 MOL         0.1295
+     13 H4          4.8660   -1.5001   -0.2674 H         1 MOL         0.0431
+     14 H5          4.4943   -3.0863    0.4519 H         1 MOL         0.0431
+     15 H6          3.7695   -2.6366   -1.0908 H         1 MOL         0.0431
+     16 H7         -1.1940   -0.6045    2.8030 H         1 MOL         0.0433
+     17 H8         -0.1081    0.5373    3.6326 H         1 MOL         0.0433
+     18 H9         -0.8092    0.9749    2.0756 H         1 MOL         0.0433
+     19 H10         2.2659   -0.2215    4.5769 H         1 MOL         0.0436
+     20 H11         0.7470   -1.1508    4.5477 H         1 MOL         0.0436
+     21 H12         2.2905   -2.0022    4.5529 H         1 MOL         0.0436
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    4 ar
+     5    3    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
+    20    9   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_3187514.mol2 b/tripos_mol2/mobley_3187514.mol2
new file mode 100644
index 00000000..54447549
--- /dev/null
+++ b/tripos_mol2/mobley_3187514.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+2-methylaniline
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1713
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0962
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0946
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1917
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1382
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1451
+      7 C7          4.0014   -2.2955    2.7485 C.3       1 MOL        -0.0487
+      8 N1          1.7396   -1.0907    4.0865 N.pl3     1 MOL        -0.8260
+      9 H1          1.9183   -1.0198   -1.1979 H         1 MOL         0.1303
+     10 H2          0.0001   -0.0002   -0.0002 H         1 MOL         0.1282
+     11 H3          3.7569   -2.0748    0.0739 H         1 MOL         0.1280
+     12 H4         -0.0818   -0.0342    2.4690 H         1 MOL         0.1302
+     13 H5          4.7829   -1.5588    2.9668 H         1 MOL         0.0412
+     14 H6          3.6522   -2.7263    3.6947 H         1 MOL         0.0412
+     15 H7          4.4441   -3.1143    2.1684 H         1 MOL         0.0412
+     16 H8          0.9796   -0.6317    4.5446 H         1 MOL         0.3906
+     17 H9          2.5044   -1.4747    4.6021 H         1 MOL         0.3906
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
diff --git a/tripos_mol2/mobley_3201701.mol2 b/tripos_mol2/mobley_3201701.mol2
new file mode 100644
index 00000000..2ba8a22f
--- /dev/null
+++ b/tripos_mol2/mobley_3201701.mol2
@@ -0,0 +1,78 @@
+@<TRIPOS>MOLECULE
+[2-(dimethylamino)-5,6-dimethyl-pyrimidin-4-yl] N,N-dimethylcarbamate
+   35    35     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.1119   -2.6614    1.7097 C.ar      1 MOL        -0.3791
+      2 C2          4.9009   -3.7665    1.4635 C.ar      1 MOL         0.4997
+      3 C3          2.9871   -2.8897    2.4759 C.ar      1 MOL         0.6993
+      4 C4          3.4987   -5.0969    2.6597 C.ar      1 MOL         0.9065
+      5 C5          0.8170   -2.0076    2.3171 C.2       1 MOL         0.7519
+      6 C6          4.4470   -1.3105    1.1860 C.3       1 MOL        -0.0381
+      7 C7          6.1440   -3.6408    0.6457 C.3       1 MOL        -0.1556
+      8 C8          4.0331   -7.5109    2.8768 C.3       1 MOL         0.2201
+      9 C9          1.9926   -6.5700    3.9719 C.3       1 MOL         0.2201
+     10 C10        -1.4131   -0.9372    2.2386 C.3       1 MOL         0.0901
+     11 C11         0.4332    0.2467    3.3804 C.3       1 MOL         0.0901
+     12 N1          4.6231   -5.0037    1.9246 N.ar      1 MOL        -0.7629
+     13 N2          2.6487   -4.0992    2.9690 N.ar      1 MOL        -0.7441
+     14 N3          3.1763   -6.3776    3.1593 N.pl3     1 MOL        -0.7768
+     15 N4         -0.0137   -0.9289    2.6401 N.am      1 MOL        -0.4642
+     16 O1          0.4480   -3.0038    1.6961 O.2       1 MOL        -0.5528
+     17 O2          2.1245   -1.8313    2.7795 O.3       1 MOL        -0.4829
+     18 H1          3.9931   -1.1559    0.1978 H         1 MOL         0.0465
+     19 H2          4.0880   -0.5178    1.8576 H         1 MOL         0.0465
+     20 H3          5.5337   -1.1736    1.0912 H         1 MOL         0.0465
+     21 H4          7.0012   -3.4126    1.2898 H         1 MOL         0.0587
+     22 H5          6.3547   -4.5684    0.0992 H         1 MOL         0.0587
+     23 H6          6.0474   -2.8444   -0.1028 H         1 MOL         0.0587
+     24 H7          3.6279   -8.4134    3.3418 H         1 MOL         0.0447
+     25 H8          5.0375   -7.3328    3.2703 H         1 MOL         0.0447
+     26 H9          4.1030   -7.6721    1.7977 H         1 MOL         0.0447
+     27 H10         1.9054   -7.6191    4.2663 H         1 MOL         0.0447
+     28 H11         1.0984   -6.2867    3.4101 H         1 MOL         0.0447
+     29 H12         2.0492   -5.9549    4.8740 H         1 MOL         0.0447
+     30 H13        -2.0251   -1.3972    3.0187 H         1 MOL         0.0491
+     31 H14        -1.5373   -1.5056    1.3128 H         1 MOL         0.0491
+     32 H15        -1.7646    0.0847    2.0723 H         1 MOL         0.0491
+     33 H16         0.8015    1.0087    2.6886 H         1 MOL         0.0491
+     34 H17         1.2392   -0.0235    4.0680 H         1 MOL         0.0491
+     35 H18        -0.3945    0.6666    3.9583 H         1 MOL         0.0491
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    1    6 1
+     4    2    7 1
+     5    2   12 ar
+     6    3   13 ar
+     7    3   17 1
+     8    4   12 ar
+     9    4   13 ar
+    10    4   14 1
+    11    5   15 am
+    12    5   16 2
+    13    5   17 1
+    14    8   14 1
+    15    9   14 1
+    16   10   15 1
+    17   11   15 1
+    18    6   18 1
+    19    6   19 1
+    20    6   20 1
+    21    7   21 1
+    22    7   22 1
+    23    7   23 1
+    24    8   24 1
+    25    8   25 1
+    26    8   26 1
+    27    9   27 1
+    28    9   28 1
+    29    9   29 1
+    30   10   30 1
+    31   10   31 1
+    32   10   32 1
+    33   11   33 1
+    34   11   34 1
+    35   11   35 1
diff --git a/tripos_mol2/mobley_3210206.mol2 b/tripos_mol2/mobley_3210206.mol2
new file mode 100644
index 00000000..b4506e40
--- /dev/null
+++ b/tripos_mol2/mobley_3210206.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+[(1S)-1-methyl-2-nitrooxy-ethyl] nitrate
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4238    0.8108    0.6004 C.3       1 MOL        -0.1302
+      2 C2         -0.8754    1.6440    2.9312 C.3       1 MOL         0.1244
+      3 C3         -0.1831    0.5832    2.0850 C.3       1 MOL         0.1431
+      4 N1         -1.1954    2.3369    5.1846 N.pl3     1 MOL         0.3816
+      5 N2          0.1487   -1.7725    2.1101 N.pl3     1 MOL         0.3778
+      6 O1         -1.8530    3.1926    4.5911 O.3       1 MOL        -0.1664
+      7 O2          1.1890   -1.4001    1.5659 O.3       1 MOL        -0.1599
+      8 O3         -1.0005    2.1953    6.3940 O.2       1 MOL        -0.1664
+      9 O4         -0.2271   -2.9137    2.3878 O.2       1 MOL        -0.1599
+     10 O5         -0.5924    1.3973    4.3044 O.3       1 MOL        -0.3508
+     11 O6         -0.7096   -0.6923    2.4478 O.3       1 MOL        -0.3609
+     12 H1         -1.4974    0.8254    0.3837 H         1 MOL         0.0667
+     13 H2          0.0100    1.7589    0.2680 H         1 MOL         0.0667
+     14 H3          0.0060   -0.0016    0.0041 H         1 MOL         0.0667
+     15 H4         -0.5090    2.6468    2.6875 H         1 MOL         0.0863
+     16 H5         -1.9610    1.6089    2.7966 H         1 MOL         0.0863
+     17 H6          0.8907    0.5686    2.3018 H         1 MOL         0.0949
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    2   10 1
+     4    3   11 1
+     5    4    6 1
+     6    4    8 2
+     7    4   10 1
+     8    5    7 1
+     9    5    9 2
+    10    5   11 1
+    11    1   12 1
+    12    1   13 1
+    13    1   14 1
+    14    2   15 1
+    15    2   16 1
+    16    3   17 1
diff --git a/tripos_mol2/mobley_3211679.mol2 b/tripos_mol2/mobley_3211679.mol2
new file mode 100644
index 00000000..c108df8d
--- /dev/null
+++ b/tripos_mol2/mobley_3211679.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+cyclohexene
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6947    1.2246   -0.1924 C.2       1 MOL        -0.1684
+      2 C2         -0.6207    1.2769    0.0589 C.2       1 MOL        -0.1683
+      3 C3          1.4653   -0.0602   -0.2621 C.3       1 MOL        -0.0484
+      4 C4         -1.4654    0.0545    0.2623 C.3       1 MOL        -0.0484
+      5 C5          0.6909   -1.2572    0.2957 C.3       1 MOL        -0.0755
+      6 C6         -0.7647   -1.2385   -0.1625 C.3       1 MOL        -0.0755
+      7 H1          1.2422    2.1491   -0.3513 H         1 MOL         0.1198
+      8 H2         -1.1122    2.2436    0.1170 H         1 MOL         0.1198
+      9 H3          1.7312   -0.2470   -1.3094 H         1 MOL         0.0463
+     10 H4          2.4036    0.0473    0.2935 H         1 MOL         0.0463
+     11 H5         -1.7388   -0.0040    1.3225 H         1 MOL         0.0463
+     12 H6         -2.3975    0.1575   -0.3048 H         1 MOL         0.0463
+     13 H7          1.1739   -2.1890   -0.0196 H         1 MOL         0.0400
+     14 H8          0.7252   -1.2374    1.3927 H         1 MOL         0.0400
+     15 H9         -1.3007   -2.1010    0.2494 H         1 MOL         0.0400
+     16 H10        -0.8010   -1.3331   -1.2555 H         1 MOL         0.0400
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    1    7 1
+     8    2    8 1
+     9    3    9 1
+    10    3   10 1
+    11    4   11 1
+    12    4   12 1
+    13    5   13 1
+    14    5   14 1
+    15    6   15 1
+    16    6   16 1
diff --git a/tripos_mol2/mobley_3234716.mol2 b/tripos_mol2/mobley_3234716.mol2
new file mode 100644
index 00000000..c8c5916f
--- /dev/null
+++ b/tripos_mol2/mobley_3234716.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+p-xylene
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1273
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1272
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1272
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1272
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0818
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0818
+      7 C7          4.0745   -2.2441   -0.1111 C.3       1 MOL        -0.0527
+      8 C8         -0.3890    0.1306    2.6744 C.3       1 MOL        -0.0527
+      9 H1          1.9098   -1.0158   -1.1988 H         1 MOL         0.1298
+     10 H2          0.0048   -0.0006   -0.0085 H         1 MOL         0.1298
+     11 H3          3.6818   -2.1121    2.5715 H         1 MOL         0.1298
+     12 H4          1.7742   -1.0996    3.7620 H         1 MOL         0.1298
+     13 H5          4.8665   -1.5012   -0.2664 H         1 MOL         0.0431
+     14 H6          4.4940   -3.0867    0.4537 H         1 MOL         0.0431
+     15 H7          3.7702   -2.6379   -1.0897 H         1 MOL         0.0431
+     16 H8         -1.1818   -0.6113    2.8298 H         1 MOL         0.0431
+     17 H9         -0.0841    0.5241    3.6528 H         1 MOL         0.0431
+     18 H10        -0.8073    0.9739    2.1094 H         1 MOL         0.0431
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
diff --git a/tripos_mol2/mobley_3259411.mol2 b/tripos_mol2/mobley_3259411.mol2
new file mode 100644
index 00000000..58f0b8e6
--- /dev/null
+++ b/tripos_mol2/mobley_3259411.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+glycerol
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9523    0.5385   -0.0326 C.3       1 MOL         0.0970
+      2 C2          0.9856    0.2573   -2.5348 C.3       1 MOL         0.0970
+      3 C3          1.1440    1.2331   -1.3744 C.3       1 MOL         0.1371
+      4 O1          1.1387    1.4891    1.0107 O.3       1 MOL        -0.5934
+      5 O2          1.1659    0.9422   -3.7700 O.3       1 MOL        -0.5934
+      6 O3          2.4671    1.7733   -1.4064 O.3       1 MOL        -0.5817
+      7 H1          1.6854   -0.2628    0.1078 H         1 MOL         0.0315
+      8 H2         -0.0587    0.1293    0.0585 H         1 MOL         0.0315
+      9 H3         -0.0085   -0.2005   -2.5434 H         1 MOL         0.0315
+     10 H4          1.7391   -0.5353   -2.4895 H         1 MOL         0.0315
+     11 H5          0.4552    2.0798   -1.4720 H         1 MOL         0.1140
+     12 H6          1.0096    1.0133    1.8463 H         1 MOL         0.4020
+     13 H7          1.0559    0.2819   -4.4722 H         1 MOL         0.4020
+     14 H8          3.0699    1.0224   -1.3025 H         1 MOL         0.3937
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    4 1
+     3    2    3 1
+     4    2    5 1
+     5    3    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    4   12 1
+    12    5   13 1
+    13    6   14 1
diff --git a/tripos_mol2/mobley_3264884.mol2 b/tripos_mol2/mobley_3264884.mol2
new file mode 100644
index 00000000..81139905
--- /dev/null
+++ b/tripos_mol2/mobley_3264884.mol2
@@ -0,0 +1,49 @@
+@<TRIPOS>MOLECULE
+naphthalen-2-amine
+   20    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1430
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1176
+      3 C3         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1046
+      4 C4          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1308
+      5 C5          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.0858
+      6 C6          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.1669
+      7 C7          3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.2003
+      8 C8          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0706
+      9 C9          2.1168   -2.6602   -0.3222 C.ar      1 MOL         0.0033
+     10 C10         3.8693   -4.3100   -0.6758 C.ar      1 MOL         0.1404
+     11 N1          5.1821   -4.6242   -1.0852 N.pl3     1 MOL        -0.8182
+     12 H1         -1.5075   -1.7926    0.8094 H         1 MOL         0.1297
+     13 H2         -0.0001    0.0000    0.0003 H         1 MOL         0.1307
+     14 H3         -0.7268   -4.1255    0.9023 H         1 MOL         0.1293
+     15 H4          2.2920   -0.5337   -0.7194 H         1 MOL         0.1305
+     16 H5          1.0795   -5.8097    0.5368 H         1 MOL         0.1320
+     17 H6          3.3630   -6.3482   -0.1773 H         1 MOL         0.1323
+     18 H7          4.0918   -2.2104   -1.0841 H         1 MOL         0.1325
+     19 H8          5.5075   -5.5657   -0.9994 H         1 MOL         0.3885
+     20 H9          5.7953   -3.8857   -1.3651 H         1 MOL         0.3885
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    8 ar
+     5    4    9 ar
+     6    5    6 ar
+     7    5    8 ar
+     8    6   10 ar
+     9    7    9 ar
+    10    7   10 ar
+    11    8    9 ar
+    12   10   11 1
+    13    1   12 1
+    14    2   13 1
+    15    3   14 1
+    16    4   15 1
+    17    5   16 1
+    18    6   17 1
+    19    7   18 1
+    20   11   19 1
+    21   11   20 1
diff --git a/tripos_mol2/mobley_3265457.mol2 b/tripos_mol2/mobley_3265457.mol2
new file mode 100644
index 00000000..da1ec209
--- /dev/null
+++ b/tripos_mol2/mobley_3265457.mol2
@@ -0,0 +1,54 @@
+@<TRIPOS>MOLECULE
+2-chloro-4-hydroxy-3,5-dimethoxy-benzaldehyde
+   23    23     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1230
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1808
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0441
+      4 C4          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1283
+      5 C5          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0802
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0381
+      7 C7         -0.2508    0.1458   -0.2377 C.2       1 MOL         0.5839
+      8 C8          3.9347   -2.1229   -1.4862 C.3       1 MOL         0.1178
+      9 C9          2.3772   -0.0113    4.7209 C.3       1 MOL         0.1146
+     10 O1         -0.0502    1.0831   -1.0118 O.2       1 MOL        -0.5115
+     11 O2          3.8921   -2.2338    2.7045 O.3       1 MOL        -0.4719
+     12 O3          3.9687   -2.1873   -0.0618 O.3       1 MOL        -0.3425
+     13 O4          1.7753   -1.1090    4.0399 O.3       1 MOL        -0.3140
+     14 Cl1        -0.5707    0.2249    2.8016 Cl        1 MOL        -0.0648
+     15 H1          1.9247   -1.0233   -1.1994 H         1 MOL         0.1572
+     16 H2         -1.2740   -0.2698   -0.1266 H         1 MOL         0.0142
+     17 H3          4.8276   -2.6023   -1.8947 H         1 MOL         0.0510
+     18 H4          3.8916   -1.0780   -1.8036 H         1 MOL         0.0510
+     19 H5          3.0459   -2.6475   -1.8446 H         1 MOL         0.0510
+     20 H6          2.2898   -0.1588    5.8001 H         1 MOL         0.0452
+     21 H7          1.8805    0.9171    4.4279 H         1 MOL         0.0452
+     22 H8          3.4336    0.0409    4.4470 H         1 MOL         0.0452
+     23 H9          4.5615   -2.5835    2.0965 H         1 MOL         0.4413
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    6 ar
+     4    2    7 1
+     5    3    4 ar
+     6    3   12 1
+     7    4    5 ar
+     8    4   11 1
+     9    5    6 ar
+    10    5   13 1
+    11    6   14 1
+    12    7   10 2
+    13    8   12 1
+    14    9   13 1
+    15    1   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22    9   22 1
+    23   11   23 1
diff --git a/tripos_mol2/mobley_3266352.mol2 b/tripos_mol2/mobley_3266352.mol2
new file mode 100644
index 00000000..76faa390
--- /dev/null
+++ b/tripos_mol2/mobley_3266352.mol2
@@ -0,0 +1,54 @@
+@<TRIPOS>MOLECULE
+N-methyl-N-(2,2,2-trifluoroethyl)aniline
+   23    23     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8839   -1.0361   -0.1125 C.ar      1 MOL        -0.1765
+      2 C2          2.7462   -0.2237    0.6237 C.ar      1 MOL        -0.0877
+      3 C3          0.9795   -1.8698    0.5454 C.ar      1 MOL        -0.0877
+      4 C4          2.7041   -0.2450    2.0178 C.ar      1 MOL        -0.1989
+      5 C5          0.9374   -1.8911    1.9394 C.ar      1 MOL        -0.1989
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1916
+      7 C7          0.8206   -1.9632    4.7779 C.3       1 MOL         0.2098
+      8 C8          2.6580   -0.2703    4.8598 C.3       1 MOL         0.2099
+      9 C9          2.0769    1.0985    5.1100 C.3       1 MOL         0.6170
+     10 N1          1.7568   -1.1003    4.0852 N.pl3     1 MOL        -0.7139
+     11 F1          2.9343    1.8505    5.8353 F         1 MOL        -0.2344
+     12 F2          1.8379    1.7519    3.9530 F         1 MOL        -0.2344
+     13 F3          0.9171    1.0237    5.7968 F         1 MOL        -0.2344
+     14 H1          1.9169   -1.0196   -1.1981 H         1 MOL         0.1306
+     15 H2          3.4502    0.4251    0.1115 H         1 MOL         0.1320
+     16 H3          0.3081   -2.5024   -0.0282 H         1 MOL         0.1320
+     17 H4          3.3803    0.3919    2.5823 H         1 MOL         0.1320
+     18 H5          0.2283   -2.5446    2.4412 H         1 MOL         0.1320
+     19 H6          0.9311   -1.8462    5.8591 H         1 MOL         0.0453
+     20 H7          1.0054   -3.0086    4.5162 H         1 MOL         0.0453
+     21 H8         -0.2055   -1.7083    4.4994 H         1 MOL         0.0453
+     22 H9          2.8534   -0.7857    5.8048 H         1 MOL         0.0719
+     23 H10         3.5980   -0.1953    4.3053 H         1 MOL         0.0719
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6   10 1
+     8    7   10 1
+     9    8    9 1
+    10    8   10 1
+    11    9   11 1
+    12    9   12 1
+    13    9   13 1
+    14    1   14 1
+    15    2   15 1
+    16    3   16 1
+    17    4   17 1
+    18    5   18 1
+    19    7   19 1
+    20    7   20 1
+    21    7   21 1
+    22    8   22 1
+    23    8   23 1
diff --git a/tripos_mol2/mobley_3269565.mol2 b/tripos_mol2/mobley_3269565.mol2
new file mode 100644
index 00000000..1a2b73ea
--- /dev/null
+++ b/tripos_mol2/mobley_3269565.mol2
@@ -0,0 +1,37 @@
+@<TRIPOS>MOLECULE
+2-methoxypropane
+   15    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.0765    0.0499    0.1958 C.3       1 MOL        -0.1077
+      2 C2          2.8427    1.0382    1.6976 C.3       1 MOL        -0.1077
+      3 C3         -0.5869    2.2451    1.4354 C.3       1 MOL         0.1165
+      4 C4          1.3532    0.9191    1.4130 C.3       1 MOL         0.1363
+      5 O1          0.8123    2.2184    1.1940 O.3       1 MOL        -0.4218
+      6 H1          1.5701    0.4471   -0.6963 H         1 MOL         0.0428
+      7 H2          1.4331   -0.9713    0.3679 H         1 MOL         0.0428
+      8 H3          0.0011   -0.0220   -0.0013 H         1 MOL         0.0428
+      9 H4          3.3785    1.4589    0.8413 H         1 MOL         0.0428
+     10 H5          3.2667    0.0547    1.9270 H         1 MOL         0.0428
+     11 H6          3.0274    1.6718    2.5721 H         1 MOL         0.0428
+     12 H7         -0.9687    3.2536    1.2586 H         1 MOL         0.0315
+     13 H8         -0.7853    1.9446    2.4672 H         1 MOL         0.0315
+     14 H9         -1.0786    1.5472    0.7537 H         1 MOL         0.0315
+     15 H10         0.8468    0.4961    2.2868 H         1 MOL         0.0332
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    5 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
diff --git a/mol2files_sybyl/mobley_3269819.mol2 b/tripos_mol2/mobley_3269819.mol2
old mode 100755
new mode 100644
similarity index 78%
rename from mol2files_sybyl/mobley_3269819.mol2
rename to tripos_mol2/mobley_3269819.mol2
index 16d2af3e..b4e99e94
--- a/mol2files_sybyl/mobley_3269819.mol2
+++ b/tripos_mol2/mobley_3269819.mol2
@@ -5,27 +5,27 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0964
-      2 C2          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0951
-      3 C3         -0.1535    1.5111   -0.4870 C.ar      1 MOL        -0.0969
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0958
+      2 C2          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0958
+      3 C3         -0.1535    1.5111   -0.4870 C.ar      1 MOL        -0.0970
       4 C4          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0356
       5 C5         -0.2678    0.1538   -0.1865 C.ar      1 MOL        -0.0292
-      6 C6          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0208
-      7 C7          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0215
-      8 C8         -1.1621    2.1538   -1.2048 C.ar      1 MOL         0.0203
-      9 C9         -1.3907   -0.5608   -0.6041 C.ar      1 MOL         0.0353
-     10 C10         2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0226
-     11 C11        -2.2849    1.4393   -1.6224 C.ar      1 MOL         0.0267
+      6 C6          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0210
+      7 C7          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0210
+      8 C8         -1.1621    2.1539   -1.2048 C.ar      1 MOL         0.0202
+      9 C9         -1.3907   -0.5608   -0.6041 C.ar      1 MOL         0.0352
+     10 C10         2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0224
+     11 C11        -2.2849    1.4393   -1.6224 C.ar      1 MOL         0.0268
      12 C12        -2.3992    0.0819   -1.3220 C.ar      1 MOL         0.0191
-     13 Cl1         4.2249   -2.3222   -0.2962 Cl        1 MOL        -0.0547
-     14 Cl2         1.6774   -1.0662    4.4017 Cl        1 MOL        -0.0566
-     15 Cl3        -0.9483    3.8389   -1.5377 Cl        1 MOL        -0.0503
-     16 Cl4        -1.5122   -2.2553   -0.2187 Cl        1 MOL        -0.0404
-     17 Cl5         4.1688   -2.3929    2.9000 Cl        1 MOL        -0.0378
-     18 Cl6        -3.5363    2.2556   -2.5158 Cl        1 MOL        -0.0329
-     19 Cl7        -3.8006   -0.8127   -1.8435 Cl        1 MOL        -0.0334
-     20 H1          1.9157   -1.0185   -1.2005 H         1 MOL         0.1628
-     21 H2         -0.0791   -0.0354    2.4780 H         1 MOL         0.1633
+     13 Cl1         4.2249   -2.3222   -0.2962 Cl        1 MOL        -0.0555
+     14 Cl2         1.6774   -1.0662    4.4017 Cl        1 MOL        -0.0555
+     15 Cl3        -0.9483    3.8390   -1.5377 Cl        1 MOL        -0.0503
+     16 Cl4        -1.5122   -2.2553   -0.2187 Cl        1 MOL        -0.0405
+     17 Cl5         4.1688   -2.3929    2.9000 Cl        1 MOL        -0.0377
+     18 Cl6        -3.5363    2.2556   -2.5159 Cl        1 MOL        -0.0326
+     19 Cl7        -3.8006   -0.8127   -1.8436 Cl        1 MOL        -0.0336
+     20 H1          1.9157   -1.0185   -1.2005 H         1 MOL         0.1632
+     21 H2         -0.0791   -0.0354    2.4780 H         1 MOL         0.1632
      22 H3          0.7230    2.0686   -0.1611 H         1 MOL         0.1668
 @<TRIPOS>BOND
      1    1    4 ar
diff --git a/tripos_mol2/mobley_3274817.mol2 b/tripos_mol2/mobley_3274817.mol2
new file mode 100644
index 00000000..555c4483
--- /dev/null
+++ b/tripos_mol2/mobley_3274817.mol2
@@ -0,0 +1,66 @@
+@<TRIPOS>MOLECULE
+2-[(1R)-1-methylpropyl]-4,6-dinitro-phenol
+   29    29     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.4490   -1.1642    0.9318 C.ar      1 MOL        -0.0202
+      2 C2         -2.8331   -3.0732    1.4584 C.ar      1 MOL         0.0051
+      3 C3         -1.6445   -0.6670    2.2202 C.ar      1 MOL        -0.0928
+      4 C4         -2.0433   -2.3673    0.5508 C.ar      1 MOL        -0.2100
+      5 C5         -3.0286   -2.5760    2.7469 C.ar      1 MOL        -0.2520
+      6 C6         -2.4343   -1.3729    3.1278 C.ar      1 MOL         0.2171
+      7 C7          1.1749   -0.4495    3.4328 C.3       1 MOL        -0.0961
+      8 C8         -1.5313    1.7973    1.7615 C.3       1 MOL        -0.0929
+      9 C9          0.5510    0.6070    2.5292 C.3       1 MOL        -0.0757
+     10 C10        -0.9885    0.6449    2.6154 C.3       1 MOL        -0.0230
+     11 N1         -1.8450   -2.8733   -0.7611 N.pl3     1 MOL         0.3226
+     12 N2         -3.8376   -3.3096    3.6580 N.pl3     1 MOL         0.3009
+     13 O1         -1.1315   -2.2226   -1.5622 O.3       1 MOL        -0.1990
+     14 O2         -3.2960   -4.1693    4.3922 O.3       1 MOL        -0.1793
+     15 O3         -2.3885   -3.9573   -1.0832 O.2       1 MOL        -0.1990
+     16 O4         -5.0684   -3.0747    3.6998 O.2       1 MOL        -0.1793
+     17 O5         -2.6213   -0.8801    4.3868 O.3       1 MOL        -0.4673
+     18 H1         -0.8329   -0.6111    0.2259 H         1 MOL         0.1841
+     19 H2         -3.2967   -4.0121    1.1607 H         1 MOL         0.1941
+     20 H3          0.7546   -1.4342    3.2038 H         1 MOL         0.0382
+     21 H4          2.2584   -0.5102    3.2932 H         1 MOL         0.0382
+     22 H5          0.9731   -0.2329    4.4867 H         1 MOL         0.0382
+     23 H6         -1.3100    1.6577    0.6978 H         1 MOL         0.0431
+     24 H7         -2.6188    1.8761    1.8673 H         1 MOL         0.0431
+     25 H8         -1.0959    2.7542    2.0712 H         1 MOL         0.0431
+     26 H9          0.9824    1.5855    2.7715 H         1 MOL         0.0467
+     27 H10         0.8451    0.3851    1.4955 H         1 MOL         0.0467
+     28 H11        -1.2557    0.8701    3.6570 H         1 MOL         0.0815
+     29 H12        -3.1891   -1.4776    4.8968 H         1 MOL         0.4441
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    3   10 1
+     7    4   11 1
+     8    5    6 ar
+     9    5   12 1
+    10    6   17 1
+    11    7    9 1
+    12    8   10 1
+    13    9   10 1
+    14   11   13 1
+    15   11   15 2
+    16   12   14 1
+    17   12   16 2
+    18    1   18 1
+    19    2   19 1
+    20    7   20 1
+    21    7   21 1
+    22    7   22 1
+    23    8   23 1
+    24    8   24 1
+    25    8   25 1
+    26    9   26 1
+    27    9   27 1
+    28   10   28 1
+    29   17   29 1
diff --git a/tripos_mol2/mobley_3318135.mol2 b/tripos_mol2/mobley_3318135.mol2
new file mode 100644
index 00000000..d5d5851e
--- /dev/null
+++ b/tripos_mol2/mobley_3318135.mol2
@@ -0,0 +1,63 @@
+@<TRIPOS>MOLECULE
+nonan-5-one
+   28    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2847   -0.4304   -0.2023 C.2       1 MOL         0.5629
+      2 C2         -1.6725    1.5182    4.2509 C.3       1 MOL        -0.0921
+      3 C3          0.9860   -2.6635   -4.5809 C.3       1 MOL        -0.0921
+      4 C4         -1.1133    0.6187    0.5229 C.3       1 MOL        -0.1819
+      5 C5         -0.4341   -0.4503   -1.7169 C.3       1 MOL        -0.1819
+      6 C6         -1.8135    1.5991    2.7393 C.3       1 MOL        -0.0793
+      7 C7          0.1886   -1.5481   -3.9231 C.3       1 MOL        -0.0793
+      8 C8         -0.9399    0.5594    2.0388 C.3       1 MOL        -0.0749
+      9 C9          0.3572   -1.5634   -2.4018 C.3       1 MOL        -0.0749
+     10 O1          0.4345   -1.2274    0.3977 O.2       1 MOL        -0.5292
+     11 H1         -1.9468    0.5193    4.6044 H         1 MOL         0.0345
+     12 H2         -2.3252    2.2447    4.7456 H         1 MOL         0.0345
+     13 H3         -0.6410    1.7164    4.5597 H         1 MOL         0.0345
+     14 H4          2.0483   -2.5647   -4.3364 H         1 MOL         0.0345
+     15 H5          0.6472   -3.6448   -4.2338 H         1 MOL         0.0345
+     16 H6          0.8838   -2.6294   -5.6702 H         1 MOL         0.0345
+     17 H7         -0.8081    1.6035    0.1520 H         1 MOL         0.0630
+     18 H8         -2.1648    0.4569    0.2606 H         1 MOL         0.0630
+     19 H9         -0.1289    0.5245   -2.1128 H         1 MOL         0.0630
+     20 H10        -1.5007   -0.5860   -1.9291 H         1 MOL         0.0630
+     21 H11        -1.5346    2.6054    2.4057 H         1 MOL         0.0360
+     22 H12        -2.8645    1.4465    2.4675 H         1 MOL         0.0360
+     23 H13        -0.8706   -1.6655   -4.1803 H         1 MOL         0.0360
+     24 H14         0.5158   -0.5871   -4.3348 H         1 MOL         0.0360
+     25 H15         0.1133    0.7275    2.2967 H         1 MOL         0.0549
+     26 H16        -1.1968   -0.4438    2.4011 H         1 MOL         0.0549
+     27 H17         0.0027   -2.5275   -2.0167 H         1 MOL         0.0549
+     28 H18         1.4204   -1.4893   -2.1434 H         1 MOL         0.0549
+@<TRIPOS>BOND
+     1    1    4 1
+     2    1    5 1
+     3    1   10 2
+     4    2    6 1
+     5    3    7 1
+     6    4    8 1
+     7    5    9 1
+     8    6    8 1
+     9    7    9 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    6   22 1
+    22    7   23 1
+    23    7   24 1
+    24    8   25 1
+    25    8   26 1
+    26    9   27 1
+    27    9   28 1
diff --git a/tripos_mol2/mobley_3323117.mol2 b/tripos_mol2/mobley_3323117.mol2
new file mode 100644
index 00000000..65bfcdaa
--- /dev/null
+++ b/tripos_mol2/mobley_3323117.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+1,1-dioxido-2,3,4,5-tetrahydrothiophene
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0306    1.3978   -1.1787 C.3       1 MOL        -0.0632
+      2 C2         -1.1168    1.4379   -0.1714 C.3       1 MOL        -0.0632
+      3 C3          1.1320    0.5655   -0.5318 C.3       1 MOL        -0.3071
+      4 C4         -1.3468   -0.0047    0.2645 C.3       1 MOL        -0.3071
+      5 O1          0.7258   -0.7266    1.7282 O.3       1 MOL        -0.6067
+      6 O2          0.2937   -1.9349   -0.4607 O.3       1 MOL        -0.6067
+      7 S1          0.2815   -0.7350    0.3500 S.3       1 MOL         1.2135
+      8 H1         -0.3073    0.9159   -2.1042 H         1 MOL         0.0628
+      9 H2          0.3854    2.4011   -1.4325 H         1 MOL         0.0628
+     10 H3         -0.8251    2.0470    0.6929 H         1 MOL         0.0628
+     11 H4         -2.0227    1.8754   -0.6011 H         1 MOL         0.0628
+     12 H5          1.8145    0.1314   -1.2652 H         1 MOL         0.1223
+     13 H6          1.6921    1.1556    0.1995 H         1 MOL         0.1223
+     14 H7         -1.8381   -0.0758    1.2369 H         1 MOL         0.1223
+     15 H8         -1.9205   -0.5539   -0.4877 H         1 MOL         0.1223
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    7 1
+     5    4    7 1
+     6    5    7 1
+     7    6    7 1
+     8    1    8 1
+     9    1    9 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    3   13 1
+    14    4   14 1
+    15    4   15 1
diff --git a/tripos_mol2/mobley_3325209.mol2 b/tripos_mol2/mobley_3325209.mol2
new file mode 100644
index 00000000..df224ca4
--- /dev/null
+++ b/tripos_mol2/mobley_3325209.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+trimethoxymethylbenzene
+   27    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.5425    4.1032   -3.2709 C.ar      1 MOL        -0.1152
+      2 C2         -0.3926    4.5354   -2.6101 C.ar      1 MOL        -0.1412
+      3 C3         -2.3833    3.1676   -2.6680 C.ar      1 MOL        -0.1412
+      4 C4         -0.0834    4.0319   -1.3466 C.ar      1 MOL        -0.0937
+      5 C5         -2.0741    2.6641   -1.4045 C.ar      1 MOL        -0.0937
+      6 C6         -0.9242    3.0962   -0.7437 C.ar      1 MOL        -0.1184
+      7 C7          0.7888    0.7965   -0.3489 C.3       1 MOL         0.1347
+      8 C8         -1.3628    1.0750    2.3898 C.3       1 MOL         0.1347
+      9 C9         -1.5794    4.4943    1.7045 C.3       1 MOL         0.1347
+     10 C10        -0.5845    2.5417    0.6462 C.3       1 MOL         0.5784
+     11 O1          0.7053    1.8843    0.5666 O.3       1 MOL        -0.4498
+     12 O2         -1.6075    1.6330    1.1030 O.3       1 MOL        -0.4498
+     13 O3         -0.4333    3.6623    1.5538 O.3       1 MOL        -0.4498
+     14 H1         -1.7838    4.4963   -4.2542 H         1 MOL         0.1323
+     15 H2          0.2616    5.2647   -3.0789 H         1 MOL         0.1339
+     16 H3         -3.2792    2.8317   -3.1817 H         1 MOL         0.1339
+     17 H4          0.8148    4.3742   -0.8393 H         1 MOL         0.1484
+     18 H5         -2.7349    1.9353   -0.9426 H         1 MOL         0.1484
+     19 H6          1.7980    0.3780   -0.3276 H         1 MOL         0.0415
+     20 H7          0.5495    1.1474   -1.3559 H         1 MOL         0.0415
+     21 H8          0.0715    0.0272   -0.0532 H         1 MOL         0.0415
+     22 H9         -2.1811    0.4023    2.6577 H         1 MOL         0.0415
+     23 H10        -1.2810    1.8781    3.1266 H         1 MOL         0.0415
+     24 H11        -0.4264    0.5128    2.3612 H         1 MOL         0.0415
+     25 H12        -1.3550    5.3013    2.4062 H         1 MOL         0.0415
+     26 H13        -2.4175    3.8981    2.0742 H         1 MOL         0.0415
+     27 H14        -1.8391    4.9211    0.7328 H         1 MOL         0.0415
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6   10 1
+     8    7   11 1
+     9    8   12 1
+    10    9   13 1
+    11   10   11 1
+    12   10   12 1
+    13   10   13 1
+    14    1   14 1
+    15    2   15 1
+    16    3   16 1
+    17    4   17 1
+    18    5   18 1
+    19    7   19 1
+    20    7   20 1
+    21    7   21 1
+    22    8   22 1
+    23    8   23 1
+    24    8   24 1
+    25    9   25 1
+    26    9   26 1
+    27    9   27 1
diff --git a/tripos_mol2/mobley_3359593.mol2 b/tripos_mol2/mobley_3359593.mol2
new file mode 100644
index 00000000..8cb772cf
--- /dev/null
+++ b/tripos_mol2/mobley_3359593.mol2
@@ -0,0 +1,60 @@
+@<TRIPOS>MOLECULE
+2-methoxy-4-propyl-phenol
+   26    26     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1235
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1846
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1755
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0764
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0984
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1013
+      7 C7          4.9906   -4.3458   -1.1950 C.3       1 MOL        -0.0945
+      8 C8          2.8671   -1.7314    4.6981 C.3       1 MOL         0.1097
+      9 C9          4.0730   -2.2461   -0.1119 C.3       1 MOL        -0.0342
+     10 C10         3.8297   -3.7291   -0.4309 C.3       1 MOL        -0.0777
+     11 O1         -0.2952    0.0794    2.6009 O.3       1 MOL        -0.4754
+     12 O2          1.7695   -1.1047    4.0374 O.3       1 MOL        -0.3039
+     13 H1          1.9092   -1.0167   -1.1987 H         1 MOL         0.1322
+     14 H2          0.0033   -0.0012   -0.0065 H         1 MOL         0.1366
+     15 H3          3.6842   -2.1153    2.5663 H         1 MOL         0.1405
+     16 H4          5.1731   -3.8089   -2.1314 H         1 MOL         0.0334
+     17 H5          5.9089   -4.3218   -0.5996 H         1 MOL         0.0334
+     18 H6          4.7715   -5.3899   -1.4396 H         1 MOL         0.0334
+     19 H7          2.7181   -1.6831    5.7796 H         1 MOL         0.0436
+     20 H8          3.7959   -1.2244    4.4246 H         1 MOL         0.0436
+     21 H9          2.9196   -2.7772    4.3863 H         1 MOL         0.0436
+     22 H10         4.2764   -1.7043   -1.0514 H         1 MOL         0.0473
+     23 H11         4.9969   -2.1530    0.4842 H         1 MOL         0.0473
+     24 H12         3.6743   -4.2893    0.4992 H         1 MOL         0.0441
+     25 H13         2.9127   -3.8372   -1.0227 H         1 MOL         0.0441
+     26 H14        -0.9227    0.4462    1.9585 H         1 MOL         0.4131
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    4 ar
+     5    3    6 ar
+     6    4    9 1
+     7    5    6 ar
+     8    5   11 1
+     9    6   12 1
+    10    7   10 1
+    11    8   12 1
+    12    9   10 1
+    13    1   13 1
+    14    2   14 1
+    15    3   15 1
+    16    7   16 1
+    17    7   17 1
+    18    7   18 1
+    19    8   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
+    25   10   25 1
+    26   11   26 1
diff --git a/tripos_mol2/mobley_3370989.mol2 b/tripos_mol2/mobley_3370989.mol2
new file mode 100644
index 00000000..fab7856c
--- /dev/null
+++ b/tripos_mol2/mobley_3370989.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+1,1-difluoroethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.3709    0.2934   -0.6159 C.3       1 MOL        -0.1522
+      2 C2          0.3057   -0.3499    0.5679 C.3       1 MOL         0.3988
+      3 F1          0.0615    0.3815    1.6825 F         1 MOL        -0.2494
+      4 F2          1.6481   -0.3449    0.3808 F         1 MOL        -0.2494
+      5 H1         -0.0095    1.3183   -0.7472 H         1 MOL         0.0636
+      6 H2         -0.1530   -0.2584   -1.5346 H         1 MOL         0.0636
+      7 H3         -1.4535    0.3373   -0.4674 H         1 MOL         0.0636
+      8 H4         -0.0285   -1.3774    0.7339 H         1 MOL         0.0614
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    2    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
diff --git a/tripos_mol2/mobley_337666.mol2 b/tripos_mol2/mobley_337666.mol2
new file mode 100644
index 00000000..4bed8e3f
--- /dev/null
+++ b/tripos_mol2/mobley_337666.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+5-fluoro-1H-pyrimidine-2,4-dione
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6610    1.3814   -0.0454 C.2       1 MOL        -0.0014
+      2 C2         -0.2001    0.9155    0.8573 C.2       1 MOL        -0.0269
+      3 C3         -0.7437   -0.4518    0.7476 C.2       1 MOL         0.7006
+      4 C4          0.6325   -0.6865   -1.3140 C.2       1 MOL         0.8032
+      5 N1          1.0723    0.6151   -1.1019 N.am      1 MOL        -0.4606
+      6 N2         -0.2730   -1.1575   -0.3544 N.am      1 MOL        -0.5819
+      7 O1         -1.5372   -0.8927    1.5724 O.2       1 MOL        -0.5765
+      8 O2          1.0071   -1.3718   -2.2663 O.2       1 MOL        -0.6267
+      9 F1         -0.6189    1.6484    1.9046 F         1 MOL        -0.1290
+     10 H1          1.0776    2.3791    0.0083 H         1 MOL         0.1768
+     11 H2          1.7307    1.0166   -1.7629 H         1 MOL         0.3622
+     12 H3         -0.6179   -2.1056   -0.4760 H         1 MOL         0.3603
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    3 1
+     4    2    9 1
+     5    3    6 am
+     6    3    7 2
+     7    4    5 am
+     8    4    6 am
+     9    4    8 2
+    10    1   10 1
+    11    5   11 1
+    12    6   12 1
diff --git a/mol2files_sybyl/mobley_3378420.mol2 b/tripos_mol2/mobley_3378420.mol2
similarity index 77%
rename from mol2files_sybyl/mobley_3378420.mol2
rename to tripos_mol2/mobley_3378420.mol2
index 867eacf1..44cf6dea 100644
--- a/mol2files_sybyl/mobley_3378420.mol2
+++ b/tripos_mol2/mobley_3378420.mol2
@@ -1,40 +1,40 @@
 @<TRIPOS>MOLECULE
-nonan_1_ol
+nonan-1-ol
    30    29     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.7041    1.7752    4.0539 C.3       1 MOL        -0.0898
-      2 C2         -2.2584    1.8823    2.6415 C.3       1 MOL        -0.0781
-      3 C3         -1.9529    3.2476    2.0250 C.3       1 MOL        -0.0768
-      4 C4         -2.4110    3.3758    0.5690 C.3       1 MOL        -0.0762
-      5 C5         -2.0823    4.7035   -0.1204 C.3       1 MOL        -0.0762
-      6 C6         -2.5441    4.7640   -1.5779 C.3       1 MOL        -0.0776
-      7 C7         -2.1622    6.0975   -2.2253 C.3       1 MOL        -0.0765
-      8 C8         -2.5981    6.1475   -3.6926 C.3       1 MOL        -0.1168
-      9 C9         -2.2516    7.4770   -4.3516 C.3       1 MOL         0.1300
-     10 O1         -2.6928    7.4782   -5.7017 O.3       1 MOL        -0.6007
-     11 H1         -1.9370    0.7938    4.4789 H         1 MOL         0.0316
-     12 H2         -0.6163    1.8978    4.0593 H         1 MOL         0.0316
-     13 H3         -2.1398    2.5397    4.7050 H         1 MOL         0.0316
-     14 H4         -3.3401    1.7141    2.6772 H         1 MOL         0.0375
-     15 H5         -1.8236    1.0884    2.0233 H         1 MOL         0.0375
-     16 H6         -2.4041    4.0402    2.6329 H         1 MOL         0.0383
-     17 H7         -0.8693    3.4192    2.0545 H         1 MOL         0.0383
-     18 H8         -3.4967    3.2232    0.5251 H         1 MOL         0.0385
-     19 H9         -1.9627    2.5571   -0.0077 H         1 MOL         0.0385
-     20 H10        -2.5722    5.5074    0.4438 H         1 MOL         0.0386
-     21 H11        -1.0058    4.9013   -0.0624 H         1 MOL         0.0386
-     22 H12        -3.6317    4.6311   -1.6246 H         1 MOL         0.0395
-     23 H13        -2.0905    3.9468   -2.1497 H         1 MOL         0.0395
-     24 H14        -2.6338    6.9211   -1.6756 H         1 MOL         0.0416
-     25 H15        -1.0773    6.2394   -2.1527 H         1 MOL         0.0416
-     26 H16        -2.1037    5.3340   -4.2371 H         1 MOL         0.0463
-     27 H17        -3.6799    5.9851   -3.7615 H         1 MOL         0.0463
-     28 H18        -2.7514    8.2968   -3.8260 H         1 MOL         0.0432
-     29 H19        -1.1715    7.6544   -4.3326 H         1 MOL         0.0432
-     30 H20        -3.6637    7.4780   -5.6801 H         1 MOL         0.3970
+      1 C1         -1.7041    1.7752    4.0539 C.3       1 MOL        -0.0914
+      2 C2         -2.2584    1.8823    2.6415 C.3       1 MOL        -0.0794
+      3 C3         -1.9529    3.2476    2.0250 C.3       1 MOL        -0.0785
+      4 C4         -2.4110    3.3758    0.5690 C.3       1 MOL        -0.0779
+      5 C5         -2.0823    4.7035   -0.1204 C.3       1 MOL        -0.0778
+      6 C6         -2.5441    4.7640   -1.5779 C.3       1 MOL        -0.0787
+      7 C7         -2.1622    6.0975   -2.2253 C.3       1 MOL        -0.0772
+      8 C8         -2.5981    6.1475   -3.6926 C.3       1 MOL        -0.0846
+      9 C9         -2.2516    7.4770   -4.3516 C.3       1 MOL         0.1324
+     10 O1         -2.6928    7.4782   -5.7017 O.3       1 MOL        -0.6021
+     11 H1         -0.6219    1.9392    4.0496 H         1 MOL         0.0329
+     12 H2         -2.1580    2.5230    4.7118 H         1 MOL         0.0329
+     13 H3         -1.8959    0.7836    4.4761 H         1 MOL         0.0329
+     14 H4         -3.3401    1.7141    2.6772 H         1 MOL         0.0374
+     15 H5         -1.8236    1.0884    2.0233 H         1 MOL         0.0374
+     16 H6         -2.4041    4.0402    2.6329 H         1 MOL         0.0378
+     17 H7         -0.8693    3.4192    2.0545 H         1 MOL         0.0378
+     18 H8         -3.4967    3.2232    0.5251 H         1 MOL         0.0396
+     19 H9         -1.9627    2.5571   -0.0077 H         1 MOL         0.0396
+     20 H10        -2.5722    5.5074    0.4438 H         1 MOL         0.0394
+     21 H11        -1.0058    4.9013   -0.0624 H         1 MOL         0.0394
+     22 H12        -3.6317    4.6311   -1.6246 H         1 MOL         0.0410
+     23 H13        -2.0905    3.9468   -2.1497 H         1 MOL         0.0410
+     24 H14        -2.6338    6.9211   -1.6756 H         1 MOL         0.0392
+     25 H15        -1.0773    6.2394   -2.1527 H         1 MOL         0.0392
+     26 H16        -2.1037    5.3340   -4.2371 H         1 MOL         0.0548
+     27 H17        -3.6799    5.9851   -3.7615 H         1 MOL         0.0548
+     28 H18        -2.7514    8.2968   -3.8260 H         1 MOL         0.0196
+     29 H19        -1.1715    7.6544   -4.3326 H         1 MOL         0.0196
+     30 H20        -2.4505    8.3410   -6.0759 H         1 MOL         0.3987
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_3395921.mol2 b/tripos_mol2/mobley_3395921.mol2
new file mode 100644
index 00000000..98334811
--- /dev/null
+++ b/tripos_mol2/mobley_3395921.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+tetrahydropyran
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4603   -0.9422   -1.0405 C.3       1 MOL        -0.0767
+      2 C2         -0.4944   -1.2936    0.4430 C.3       1 MOL        -0.1123
+      3 C3         -0.5158    0.5693   -1.2346 C.3       1 MOL        -0.1123
+      4 C4          0.5547   -0.4986    1.2095 C.3       1 MOL         0.1267
+      5 C5          0.5337    1.2625   -0.3753 C.3       1 MOL         0.1267
+      6 O1          0.3821    0.9027    0.9978 O.3       1 MOL        -0.4155
+      7 H1          0.4632   -1.3324   -1.4856 H         1 MOL         0.0418
+      8 H2         -1.2972   -1.4205   -1.5610 H         1 MOL         0.0418
+      9 H3         -1.4881   -1.0489    0.8382 H         1 MOL         0.0496
+     10 H4         -0.3370   -2.3679    0.5838 H         1 MOL         0.0496
+     11 H5         -0.3732    0.8234   -2.2901 H         1 MOL         0.0496
+     12 H6         -1.5109    0.9238   -0.9391 H         1 MOL         0.0496
+     13 H7          0.4551   -0.6887    2.2829 H         1 MOL         0.0454
+     14 H8          1.5696   -0.7895    0.9141 H         1 MOL         0.0454
+     15 H9          1.5484    1.0130   -0.7074 H         1 MOL         0.0454
+     16 H10         0.4185    2.3484   -0.4506 H         1 MOL         0.0454
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    4   14 1
+    15    5   15 1
+    16    5   16 1
diff --git a/tripos_mol2/mobley_3398536.mol2 b/tripos_mol2/mobley_3398536.mol2
new file mode 100644
index 00000000..fc650e94
--- /dev/null
+++ b/tripos_mol2/mobley_3398536.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+iodobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1123
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1341
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1341
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0964
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0964
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0228
+      7 I1          1.7360   -1.1105    4.7518 I         1 MOL        -0.1452
+      8 H1          1.9183   -1.0200   -1.1979 H         1 MOL         0.1347
+      9 H2          0.0001   -0.0000   -0.0002 H         1 MOL         0.1370
+     10 H3          3.7608   -2.0771    0.0836 H         1 MOL         0.1370
+     11 H4         -0.0855   -0.0318    2.4604 H         1 MOL         0.1434
+     12 H5          3.6956   -2.1202    2.5446 H         1 MOL         0.1434
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
diff --git a/mol2files_sybyl/mobley_3414356.mol2 b/tripos_mol2/mobley_3414356.mol2
similarity index 55%
rename from mol2files_sybyl/mobley_3414356.mol2
rename to tripos_mol2/mobley_3414356.mol2
index 2c6ddbac..047bf147 100644
--- a/mol2files_sybyl/mobley_3414356.mol2
+++ b/tripos_mol2/mobley_3414356.mol2
@@ -1,31 +1,31 @@
 @<TRIPOS>MOLECULE
-2_methylpentan_2_ol
+2-methylpentan-2-ol
    21    20     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.9423   -0.1186   -0.5403 C.3       1 MOL        -0.0916
-      2 C2         -0.2913   -4.8812   -1.5864 C.3       1 MOL        -0.1084
-      3 C3          1.3843   -3.8070   -3.1121 C.3       1 MOL        -0.1084
-      4 C4          0.7887   -1.1227   -1.6735 C.3       1 MOL        -0.0736
-      5 C5          0.4071   -2.5093   -1.1412 C.3       1 MOL        -0.0861
-      6 C6          0.1536   -3.5662   -2.2352 C.3       1 MOL         0.1515
-      7 O1         -0.9126   -3.1052   -3.0679 O.3       1 MOL        -0.6032
-      8 H1          1.7212   -0.4347    0.1611 H         1 MOL         0.0327
-      9 H2          0.0049   -0.0054    0.0134 H         1 MOL         0.0327
-     10 H3          1.2213    0.8620   -0.9385 H         1 MOL         0.0327
-     11 H4         -0.5256   -5.6347   -2.3470 H         1 MOL         0.0420
-     12 H5         -1.2083   -4.7375   -1.0034 H         1 MOL         0.0420
-     13 H6          0.4818   -5.2861   -0.9252 H         1 MOL         0.0420
-     14 H7          1.6306   -2.9221   -3.7081 H         1 MOL         0.0420
-     15 H8          1.1952   -4.6097   -3.8347 H         1 MOL         0.0420
-     16 H9          2.2572   -4.0844   -2.5128 H         1 MOL         0.0420
-     17 H10         0.0244   -0.7586   -2.3689 H         1 MOL         0.0420
-     18 H11         1.7346   -1.1738   -2.2228 H         1 MOL         0.0420
-     19 H12         1.1930   -2.8628   -0.4615 H         1 MOL         0.0443
-     20 H13        -0.5071   -2.3976   -0.5427 H         1 MOL         0.0443
-     21 H14        -0.5767   -3.1252   -3.9762 H         1 MOL         0.3973
+      1 C1          0.9423   -0.1186   -0.5403 C.3       1 MOL        -0.0923
+      2 C2         -0.2913   -4.8812   -1.5864 C.3       1 MOL        -0.1233
+      3 C3          1.3843   -3.8070   -3.1121 C.3       1 MOL        -0.1233
+      4 C4          0.7887   -1.1227   -1.6735 C.3       1 MOL        -0.0791
+      5 C5          0.4071   -2.5093   -1.1412 C.3       1 MOL        -0.0632
+      6 C6          0.1536   -3.5662   -2.2352 C.3       1 MOL         0.1483
+      7 O1         -0.9126   -3.1052   -3.0679 O.3       1 MOL        -0.5971
+      8 H1          1.7002   -0.4495    0.1771 H         1 MOL         0.0314
+      9 H2         -0.0030    0.0170   -0.0053 H         1 MOL         0.0314
+     10 H3          1.2506    0.8543   -0.9357 H         1 MOL         0.0314
+     11 H4         -1.1729   -4.7282   -0.9535 H         1 MOL         0.0419
+     12 H5          0.4928   -5.2770   -0.9306 H         1 MOL         0.0419
+     13 H6         -0.5326   -5.6399   -2.3379 H         1 MOL         0.0419
+     14 H7          1.7236   -2.8815   -3.5887 H         1 MOL         0.0419
+     15 H8          1.1480   -4.4953   -3.9323 H         1 MOL         0.0419
+     16 H9          2.2119   -4.2324   -2.5357 H         1 MOL         0.0419
+     17 H10         0.0244   -0.7586   -2.3689 H         1 MOL         0.0481
+     18 H11         1.7346   -1.1738   -2.2228 H         1 MOL         0.0481
+     19 H12         1.1930   -2.8628   -0.4615 H         1 MOL         0.0459
+     20 H13        -0.5071   -2.3976   -0.5427 H         1 MOL         0.0459
+     21 H14        -1.0619   -3.7984   -3.7277 H         1 MOL         0.3965
 @<TRIPOS>BOND
      1    1    4 1
      2    2    6 1
diff --git a/tripos_mol2/mobley_3425174.mol2 b/tripos_mol2/mobley_3425174.mol2
new file mode 100644
index 00000000..14369cd2
--- /dev/null
+++ b/tripos_mol2/mobley_3425174.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+chloro(fluoro)methane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1087   -0.0108   -0.0646 C.3       1 MOL         0.2716
+      2 F1         -0.6737    0.0934   -1.1682 F         1 MOL        -0.2138
+      3 Cl1        -0.8928    0.0735    1.3860 Cl        1 MOL        -0.2053
+      4 H1          0.8258    0.8132   -0.0612 H         1 MOL         0.0737
+      5 H2          0.6320   -0.9694   -0.0920 H         1 MOL         0.0737
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_3452749.mol2 b/tripos_mol2/mobley_3452749.mol2
new file mode 100644
index 00000000..995367fa
--- /dev/null
+++ b/tripos_mol2/mobley_3452749.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+1,2,3-trimethylbenzene
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1280
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1334
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1334
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0740
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0740
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0726
+      7 C7         -0.4027    0.1365    2.6520 C.3       1 MOL        -0.0542
+      8 C8          4.0002   -2.2952    2.7501 C.3       1 MOL        -0.0542
+      9 C9          1.7539   -1.1012    4.1705 C.3       1 MOL        -0.0548
+     10 H1          1.9188   -1.0191   -1.1981 H         1 MOL         0.1293
+     11 H2          0.0044   -0.0027   -0.0099 H         1 MOL         0.1292
+     12 H3          3.7565   -2.0752    0.0739 H         1 MOL         0.1292
+     13 H4         -1.1952   -0.6059    2.8002 H         1 MOL         0.0433
+     14 H5         -0.1117    0.5378    3.6304 H         1 MOL         0.0433
+     15 H6         -0.8110    0.9733    2.0720 H         1 MOL         0.0433
+     16 H7          4.7818   -1.5588    2.9689 H         1 MOL         0.0433
+     17 H8          3.6500   -2.7255    3.6963 H         1 MOL         0.0433
+     18 H9          4.4435   -3.1147    2.1711 H         1 MOL         0.0433
+     19 H10         1.2459   -2.0069    4.5191 H         1 MOL         0.0437
+     20 H11         2.7638   -1.0788    4.5962 H         1 MOL         0.0437
+     21 H12         1.2211   -0.2266    4.5617 H         1 MOL         0.0437
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
+    20    9   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_349850.mol2 b/tripos_mol2/mobley_349850.mol2
new file mode 100644
index 00000000..2ec3833e
--- /dev/null
+++ b/tripos_mol2/mobley_349850.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+1-(p-tolyl)ethanone
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0922
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0922
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1361
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1361
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1689
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0590
+      7 C7          4.0464   -2.2285   -0.0930 C.2       1 MOL         0.5776
+      8 C8         -0.3892    0.1300    2.6748 C.3       1 MOL        -0.0584
+      9 C9          3.7885   -2.8025   -1.4559 C.3       1 MOL        -0.1982
+     10 O1          5.1947   -2.3037    0.3489 O.2       1 MOL        -0.5228
+     11 H1          1.9089   -1.0145   -1.1989 H         1 MOL         0.1383
+     12 H2          3.6797   -2.1125    2.5740 H         1 MOL         0.1383
+     13 H3          0.0041   -0.0017   -0.0084 H         1 MOL         0.1358
+     14 H4          1.7748   -1.0992    3.7621 H         1 MOL         0.1358
+     15 H5         -1.1815   -0.6123    2.8301 H         1 MOL         0.0475
+     16 H6         -0.0843    0.5235    3.6531 H         1 MOL         0.0475
+     17 H7         -0.8079    0.9731    2.1098 H         1 MOL         0.0475
+     18 H8          3.9260   -2.0819   -2.2775 H         1 MOL         0.0652
+     19 H9          2.7810   -3.2342   -1.5605 H         1 MOL         0.0652
+     20 H10         4.4716   -3.6306   -1.7161 H         1 MOL         0.0652
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7    9 1
+    10    7   10 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    8   15 1
+    16    8   16 1
+    17    8   17 1
+    18    9   18 1
+    19    9   19 1
+    20    9   20 1
diff --git a/tripos_mol2/mobley_3515580.mol2 b/tripos_mol2/mobley_3515580.mol2
new file mode 100644
index 00000000..e855b469
--- /dev/null
+++ b/tripos_mol2/mobley_3515580.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+2-methoxyphenol
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1246
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1310
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1875
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1761
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1003
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1016
+      7 C7          0.6102   -0.4844    4.6474 C.3       1 MOL         0.1103
+      8 O1          3.8966   -2.2346    2.6945 O.3       1 MOL        -0.4765
+      9 O2          1.7470   -1.0918    4.0368 O.3       1 MOL        -0.3036
+     10 H1          1.9183   -1.0200   -1.1982 H         1 MOL         0.1364
+     11 H2          0.0002   -0.0001    0.0001 H         1 MOL         0.1316
+     12 H3          3.7584   -2.0759    0.0774 H         1 MOL         0.1339
+     13 H4         -0.0785   -0.0342    2.4734 H         1 MOL         0.1400
+     14 H5          0.6933   -0.5639    5.7341 H         1 MOL         0.0439
+     15 H6         -0.2994   -0.9833    4.3034 H         1 MOL         0.0439
+     16 H7          0.5749    0.5699    4.3631 H         1 MOL         0.0439
+     17 H8          4.5633   -2.5819    2.0812 H         1 MOL         0.4136
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    8 1
+     8    6    9 1
+     9    7    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
diff --git a/mol2files_sybyl/mobley_352111.mol2 b/tripos_mol2/mobley_352111.mol2
similarity index 66%
rename from mol2files_sybyl/mobley_352111.mol2
rename to tripos_mol2/mobley_352111.mol2
index c47cd5a9..26a05182 100644
--- a/mol2files_sybyl/mobley_352111.mol2
+++ b/tripos_mol2/mobley_352111.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-12_diacetoxyethane
+2-acetoxyethyl acetate
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.7126    1.3208   -1.5485 C.2       1 MOL         0.6301
-      2 C2         -4.7448   -2.1207   -2.4716 C.2       1 MOL         0.6301
-      3 C3         -0.1306    1.1111   -0.1834 C.3       1 MOL        -0.1459
-      4 C4         -4.3196   -3.5311   -2.1961 C.3       1 MOL        -0.1459
-      5 C5         -2.5898    0.8104   -2.8899 C.3       1 MOL         0.1293
-      6 C6         -3.9063    0.0606   -2.8220 C.3       1 MOL         0.1293
-      7 O1         -0.1670    1.9646   -2.4344 O.2       1 MOL        -0.5413
-      8 O2         -5.9099   -1.7679   -2.5948 O.2       1 MOL        -0.5413
-      9 O3         -1.9187    0.6904   -1.6316 O.3       1 MOL        -0.4389
-     10 O4         -3.6452   -1.3131   -2.5610 O.3       1 MOL        -0.4389
-     11 H1          0.0291    0.0443   -0.0082 H         1 MOL         0.0757
-     12 H2         -0.7988    1.5302    0.5731 H         1 MOL         0.0757
-     13 H3          0.8336    1.6234   -0.1177 H         1 MOL         0.0757
-     14 H4         -3.7867   -3.5784   -1.2433 H         1 MOL         0.0757
-     15 H5         -3.6867   -3.8934   -3.0102 H         1 MOL         0.0757
-     16 H6         -5.2046   -4.1709   -2.1328 H         1 MOL         0.0757
-     17 H7         -2.7514    1.8740   -3.0899 H         1 MOL         0.0697
-     18 H8         -1.9455    0.3833   -3.6639 H         1 MOL         0.0697
-     19 H9         -4.4495    0.1303   -3.7697 H         1 MOL         0.0697
-     20 H10        -4.5281    0.4514   -2.0113 H         1 MOL         0.0697
+      1 C1         -0.7126    1.3208   -1.5485 C.2       1 MOL         0.6376
+      2 C2         -4.7448   -2.1207   -2.4716 C.2       1 MOL         0.6376
+      3 C3         -0.1306    1.1111   -0.1834 C.3       1 MOL        -0.1498
+      4 C4         -4.3196   -3.5311   -2.1961 C.3       1 MOL        -0.1498
+      5 C5         -2.5898    0.8104   -2.8899 C.3       1 MOL         0.1367
+      6 C6         -3.9063    0.0606   -2.8220 C.3       1 MOL         0.1367
+      7 O1         -0.1670    1.9646   -2.4344 O.2       1 MOL        -0.5340
+      8 O2         -5.9099   -1.7679   -2.5948 O.2       1 MOL        -0.5340
+      9 O3         -1.9187    0.6904   -1.6316 O.3       1 MOL        -0.4506
+     10 O4         -3.6452   -1.3131   -2.5610 O.3       1 MOL        -0.4506
+     11 H1         -0.4556    1.9119    0.4853 H         1 MOL         0.0778
+     12 H2          0.9601    1.0798   -0.2460 H         1 MOL         0.0778
+     13 H3         -0.4833    0.1567    0.2184 H         1 MOL         0.0778
+     14 H4         -4.1625   -4.0619   -3.1383 H         1 MOL         0.0778
+     15 H5         -5.0772   -4.0355   -1.5911 H         1 MOL         0.0778
+     16 H6         -3.3782   -3.5238   -1.6390 H         1 MOL         0.0778
+     17 H7         -2.7514    1.8740   -3.0899 H         1 MOL         0.0634
+     18 H8         -1.9455    0.3833   -3.6639 H         1 MOL         0.0634
+     19 H9         -4.4495    0.1303   -3.7697 H         1 MOL         0.0634
+     20 H10        -4.5281    0.4514   -2.0113 H         1 MOL         0.0634
 @<TRIPOS>BOND
      1    1    3 1
      2    1    7 2
diff --git a/tripos_mol2/mobley_3525176.mol2 b/tripos_mol2/mobley_3525176.mol2
new file mode 100644
index 00000000..986bb62d
--- /dev/null
+++ b/tripos_mol2/mobley_3525176.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+pentylbenzene
+   27    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9915   -3.7684   -7.1578 C.ar      1 MOL        -0.1350
+      2 C2          1.9678   -3.2588   -6.3018 C.ar      1 MOL        -0.1278
+      3 C3         -0.0359   -2.9426   -7.6143 C.ar      1 MOL        -0.1278
+      4 C4          1.9167   -1.9234   -5.9022 C.ar      1 MOL        -0.1309
+      5 C5         -0.0870   -1.6072   -7.2146 C.ar      1 MOL        -0.1309
+      6 C6          0.8893   -1.0976   -6.3586 C.ar      1 MOL        -0.0737
+      7 C7         -1.0813    3.6698   -2.6105 C.3       1 MOL        -0.0941
+      8 C8          0.8337    0.3368   -5.9296 C.3       1 MOL        -0.0347
+      9 C9         -0.9254    2.2040   -2.9832 C.3       1 MOL        -0.0793
+     10 C10         0.0276    0.5585   -4.6460 C.3       1 MOL        -0.0810
+     11 C11        -0.0928    2.0347   -4.2546 C.3       1 MOL        -0.0771
+     12 H1          1.0322   -4.8079   -7.4700 H         1 MOL         0.1288
+     13 H2          2.7684   -3.9013   -5.9472 H         1 MOL         0.1304
+     14 H3         -0.7955   -3.3388   -8.2816 H         1 MOL         0.1304
+     15 H4          2.6815   -1.5349   -5.2348 H         1 MOL         0.1305
+     16 H5         -0.8912   -0.9713   -7.5752 H         1 MOL         0.1305
+     17 H6         -1.5551    4.2322   -3.4214 H         1 MOL         0.0329
+     18 H7         -1.7061    3.7695   -1.7176 H         1 MOL         0.0329
+     19 H8         -0.1093    4.1263   -2.3978 H         1 MOL         0.0329
+     20 H9          1.8502    0.7308   -5.8080 H         1 MOL         0.0495
+     21 H10         0.3778    0.9169   -6.7423 H         1 MOL         0.0495
+     22 H11        -0.4492    1.6701   -2.1525 H         1 MOL         0.0389
+     23 H12        -1.9185    1.7624   -3.1263 H         1 MOL         0.0389
+     24 H13         0.4690   -0.0068   -3.8159 H         1 MOL         0.0439
+     25 H14        -0.9793    0.1520   -4.8034 H         1 MOL         0.0439
+     26 H15         0.9028    2.4626   -4.0905 H         1 MOL         0.0391
+     27 H16        -0.5573    2.5959   -5.0744 H         1 MOL         0.0391
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    9 1
+     9    8   10 1
+    10    9   11 1
+    11   10   11 1
+    12    1   12 1
+    13    2   13 1
+    14    3   14 1
+    15    4   15 1
+    16    5   16 1
+    17    7   17 1
+    18    7   18 1
+    19    7   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
+    25   10   25 1
+    26   11   26 1
+    27   11   27 1
diff --git a/mol2files_sybyl/mobley_3546460.mol2 b/tripos_mol2/mobley_3546460.mol2
similarity index 73%
rename from mol2files_sybyl/mobley_3546460.mol2
rename to tripos_mol2/mobley_3546460.mol2
index ad7ad313..c6c65ab7 100644
--- a/mol2files_sybyl/mobley_3546460.mol2
+++ b/tripos_mol2/mobley_3546460.mol2
@@ -1,31 +1,31 @@
 @<TRIPOS>MOLECULE
-hexan_1_ol
+hexan-1-ol
    21    20     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.7833   -1.3584    0.9178 C.3       1 MOL        -0.0899
-      2 C2          1.1442   -1.8866    2.1933 C.3       1 MOL        -0.0778
-      3 C3         -0.1230   -1.1065    2.5457 C.3       1 MOL        -0.0767
-      4 C4         -0.7660   -1.5523    3.8620 C.3       1 MOL        -0.0744
-      5 C5         -2.0456   -0.7898    4.2020 C.3       1 MOL        -0.1166
-      6 C6         -2.6297   -1.2442    5.5331 C.3       1 MOL         0.1294
-      7 O1         -3.8211   -0.5123    5.7858 O.3       1 MOL        -0.6002
-      8 H1          2.6848   -1.9319    0.6802 H         1 MOL         0.0319
-      9 H2          1.0947   -1.4412    0.0708 H         1 MOL         0.0319
-     10 H3          2.0688   -0.3074    1.0277 H         1 MOL         0.0319
-     11 H4          1.8672   -1.8141    3.0137 H         1 MOL         0.0380
-     12 H5          0.9125   -2.9479    2.0545 H         1 MOL         0.0380
-     13 H6         -0.8521   -1.1958    1.7312 H         1 MOL         0.0390
-     14 H7          0.1252   -0.0410    2.6309 H         1 MOL         0.0390
-     15 H8         -0.0356   -1.4015    4.6668 H         1 MOL         0.0421
-     16 H9         -0.9747   -2.6284    3.8233 H         1 MOL         0.0421
-     17 H10        -2.8003   -0.9283    3.4193 H         1 MOL         0.0446
-     18 H11        -1.8465    0.2883    4.2424 H         1 MOL         0.0446
-     19 H12        -2.8747   -2.3107    5.5080 H         1 MOL         0.0432
-     20 H13        -1.9274   -1.0587    6.3521 H         1 MOL         0.0432
-     21 H14        -3.9589    0.0715    5.0223 H         1 MOL         0.3966
+      1 C1          1.7833   -1.3584    0.9178 C.3       1 MOL        -0.0922
+      2 C2          1.1442   -1.8866    2.1933 C.3       1 MOL        -0.0801
+      3 C3         -0.1230   -1.1065    2.5457 C.3       1 MOL        -0.0790
+      4 C4         -0.7660   -1.5523    3.8620 C.3       1 MOL        -0.0782
+      5 C5         -2.0456   -0.7898    4.2020 C.3       1 MOL        -0.0845
+      6 C6         -2.6297   -1.2442    5.5331 C.3       1 MOL         0.1323
+      7 O1         -3.8211   -0.5123    5.7858 O.3       1 MOL        -0.6019
+      8 H1          1.0759   -1.4224    0.0850 H         1 MOL         0.0331
+      9 H2          2.0797   -0.3109    1.0323 H         1 MOL         0.0331
+     10 H3          2.6719   -1.9406    0.6536 H         1 MOL         0.0331
+     11 H4          1.8672   -1.8141    3.0137 H         1 MOL         0.0379
+     12 H5          0.9125   -2.9479    2.0545 H         1 MOL         0.0379
+     13 H6         -0.8521   -1.1958    1.7312 H         1 MOL         0.0413
+     14 H7          0.1252   -0.0410    2.6309 H         1 MOL         0.0413
+     15 H8         -0.0356   -1.4015    4.6668 H         1 MOL         0.0393
+     16 H9         -0.9747   -2.6284    3.8233 H         1 MOL         0.0393
+     17 H10        -2.8003   -0.9283    3.4193 H         1 MOL         0.0552
+     18 H11        -1.8465    0.2883    4.2424 H         1 MOL         0.0552
+     19 H12        -2.8747   -2.3107    5.5080 H         1 MOL         0.0192
+     20 H13        -1.9274   -1.0587    6.3521 H         1 MOL         0.0192
+     21 H14        -4.1667   -0.8245    6.6378 H         1 MOL         0.3984
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_3572203.mol2 b/tripos_mol2/mobley_3572203.mol2
similarity index 70%
rename from mol2files_sybyl/mobley_3572203.mol2
rename to tripos_mol2/mobley_3572203.mol2
index 4be116d0..d302217e 100644
--- a/mol2files_sybyl/mobley_3572203.mol2
+++ b/tripos_mol2/mobley_3572203.mol2
@@ -1,36 +1,36 @@
 @<TRIPOS>MOLECULE
-n_pentyl_propanoate
+pentyl propanoate
    26    25     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          5.2415   -2.0415   -5.0274 C.2       1 MOL         0.6299
-      2 C2          6.7592   -2.9230   -6.8261 C.3       1 MOL        -0.0895
-      3 C3          0.8518   -0.3688    0.6905 C.3       1 MOL        -0.0898
-      4 C4          5.9997   -3.2393   -5.5496 C.3       1 MOL        -0.1247
-      5 C5          1.6513   -1.4310   -0.0471 C.3       1 MOL        -0.0779
-      6 C6          2.2938   -0.8687   -1.3148 C.3       1 MOL        -0.0764
-      7 C7          3.1237   -1.9294   -2.0346 C.3       1 MOL        -0.0879
-      8 C8          3.8013   -1.3663   -3.2758 C.3       1 MOL         0.1401
-      9 O1          5.2343   -0.9319   -5.5425 O.2       1 MOL        -0.5413
-     10 O2          4.5660   -2.3952   -3.8884 O.3       1 MOL        -0.4458
-     11 H1          7.4869   -2.1212   -6.6626 H         1 MOL         0.0464
-     12 H2          7.2982   -3.8078   -7.1783 H         1 MOL         0.0464
-     13 H3          6.0772   -2.5991   -7.6193 H         1 MOL         0.0464
-     14 H4          1.4920    0.4677    0.9886 H         1 MOL         0.0323
-     15 H5          0.0454    0.0222    0.0620 H         1 MOL         0.0323
-     16 H6          0.4031   -0.7919    1.5947 H         1 MOL         0.0323
-     17 H7          6.7063   -3.5653   -4.7789 H         1 MOL         0.0758
-     18 H8          5.2839   -4.0449   -5.7443 H         1 MOL         0.0758
-     19 H9          0.9892   -2.2661   -0.3036 H         1 MOL         0.0384
-     20 H10         2.4270   -1.8247    0.6201 H         1 MOL         0.0384
-     21 H11         1.5129   -0.4939   -1.9877 H         1 MOL         0.0432
-     22 H12         2.9330   -0.0158   -1.0553 H         1 MOL         0.0432
-     23 H13         2.4898   -2.7778   -2.3208 H         1 MOL         0.0520
-     24 H14         3.8852   -2.3389   -1.3593 H         1 MOL         0.0520
-     25 H15         4.4727   -0.5420   -3.0147 H         1 MOL         0.0542
-     26 H16         3.0598   -1.0074   -3.9966 H         1 MOL         0.0542
+      1 C1          5.2415   -2.0415   -5.0274 C.2       1 MOL         0.6384
+      2 C2          6.7592   -2.9230   -6.8261 C.3       1 MOL        -0.0930
+      3 C3          0.8518   -0.3688    0.6905 C.3       1 MOL        -0.0940
+      4 C4          5.9997   -3.2393   -5.5496 C.3       1 MOL        -0.1314
+      5 C5          1.6513   -1.4310   -0.0471 C.3       1 MOL        -0.0788
+      6 C6          2.2938   -0.8687   -1.3148 C.3       1 MOL        -0.0760
+      7 C7          3.1237   -1.9294   -2.0346 C.3       1 MOL        -0.0856
+      8 C8          3.8013   -1.3663   -3.2758 C.3       1 MOL         0.1353
+      9 O1          5.2343   -0.9319   -5.5425 O.2       1 MOL        -0.5301
+     10 O2          4.5660   -2.3952   -3.8884 O.3       1 MOL        -0.4546
+     11 H1          6.0782   -2.5934   -7.6178 H         1 MOL         0.0471
+     12 H2          7.4886   -2.1268   -6.6486 H         1 MOL         0.0471
+     13 H3          7.2965   -3.8041   -7.1925 H         1 MOL         0.0471
+     14 H4          1.4856    0.4815    0.9618 H         1 MOL         0.0333
+     15 H5          0.0267    0.0005    0.0732 H         1 MOL         0.0333
+     16 H6          0.4284   -0.7838    1.6105 H         1 MOL         0.0333
+     17 H7          6.7063   -3.5653   -4.7789 H         1 MOL         0.0768
+     18 H8          5.2839   -4.0449   -5.7443 H         1 MOL         0.0768
+     19 H9          0.9892   -2.2661   -0.3036 H         1 MOL         0.0375
+     20 H10         2.4270   -1.8247    0.6201 H         1 MOL         0.0375
+     21 H11         1.5129   -0.4939   -1.9877 H         1 MOL         0.0455
+     22 H12         2.9330   -0.0158   -1.0553 H         1 MOL         0.0455
+     23 H13         2.4898   -2.7778   -2.3208 H         1 MOL         0.0522
+     24 H14         3.8852   -2.3389   -1.3593 H         1 MOL         0.0522
+     25 H15         4.4727   -0.5420   -3.0147 H         1 MOL         0.0524
+     26 H16         3.0598   -1.0074   -3.9966 H         1 MOL         0.0524
 @<TRIPOS>BOND
      1    1    4 1
      2    1    9 2
diff --git a/mol2files_sybyl/mobley_3573480.mol2 b/tripos_mol2/mobley_3573480.mol2
similarity index 65%
rename from mol2files_sybyl/mobley_3573480.mol2
rename to tripos_mol2/mobley_3573480.mol2
index 2096eeb3..216a9260 100644
--- a/mol2files_sybyl/mobley_3573480.mol2
+++ b/tripos_mol2/mobley_3573480.mol2
@@ -1,32 +1,32 @@
 @<TRIPOS>MOLECULE
-heptan_2_one
+heptan-2-one
    22    21     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.0892    1.5725    1.4681 C.2       1 MOL         0.5591
-      2 C2          2.4355    1.1399    0.9496 C.3       1 MOL        -0.1999
-      3 C3         -3.2588    0.4562    5.9973 C.3       1 MOL        -0.0901
-      4 C4          0.4906    0.7790    2.6121 C.3       1 MOL        -0.1791
-      5 C5         -2.7150    1.1916    4.7828 C.3       1 MOL        -0.0762
-      6 C6         -0.8378    1.3481    3.1007 C.3       1 MOL        -0.0704
-      7 C7         -1.4004    0.5789    4.2991 C.3       1 MOL        -0.0789
-      8 O1          0.5040    2.5449    0.9907 O.2       1 MOL        -0.5285
-      9 H1          3.2134    1.4077    1.6678 H         1 MOL         0.0619
-     10 H2          2.4361    0.0609    0.7763 H         1 MOL         0.0619
-     11 H3          2.6395    1.6414   -0.0007 H         1 MOL         0.0619
-     12 H4         -2.5510    0.4989    6.8313 H         1 MOL         0.0329
-     13 H5         -4.1988    0.9105    6.3259 H         1 MOL         0.0329
-     14 H6         -3.4531   -0.5957    5.7647 H         1 MOL         0.0329
-     15 H7          0.3668   -0.2606    2.2878 H         1 MOL         0.0628
-     16 H8          1.2204    0.7692    3.4297 H         1 MOL         0.0628
-     17 H9         -2.5623    2.2462    5.0401 H         1 MOL         0.0372
-     18 H10        -3.4596    1.1579    3.9790 H         1 MOL         0.0372
-     19 H11        -1.5727    1.3503    2.2875 H         1 MOL         0.0482
-     20 H12        -0.6808    2.3949    3.3884 H         1 MOL         0.0482
-     21 H13        -1.5683   -0.4693    4.0256 H         1 MOL         0.0416
-     22 H14        -0.6695    0.5869    5.1167 H         1 MOL         0.0416
+      1 C1          1.0892    1.5725    1.4681 C.2       1 MOL         0.5602
+      2 C2          2.4355    1.1399    0.9496 C.3       1 MOL        -0.2013
+      3 C3         -3.2588    0.4562    5.9973 C.3       1 MOL        -0.0927
+      4 C4          0.4906    0.7790    2.6121 C.3       1 MOL        -0.1773
+      5 C5         -2.7150    1.1916    4.7828 C.3       1 MOL        -0.0797
+      6 C6         -0.8378    1.3482    3.1007 C.3       1 MOL        -0.0752
+      7 C7         -1.4004    0.5789    4.2991 C.3       1 MOL        -0.0774
+      8 O1          0.5040    2.5449    0.9907 O.2       1 MOL        -0.5359
+      9 H1          2.3074    0.4091    0.1483 H         1 MOL         0.0633
+     10 H2          2.9881    2.0090    0.5840 H         1 MOL         0.0633
+     11 H3          3.0098    0.6830    1.7606 H         1 MOL         0.0633
+     12 H4         -3.4231   -0.6028    5.7737 H         1 MOL         0.0326
+     13 H5         -2.5501    0.5218    6.8287 H         1 MOL         0.0326
+     14 H6         -4.2089    0.8896    6.3258 H         1 MOL         0.0326
+     15 H7          0.3668   -0.2606    2.2878 H         1 MOL         0.0632
+     16 H8          1.2204    0.7692    3.4297 H         1 MOL         0.0632
+     17 H9         -2.5623    2.2462    5.0401 H         1 MOL         0.0411
+     18 H10        -3.4596    1.1579    3.9790 H         1 MOL         0.0411
+     19 H11        -1.5727    1.3503    2.2875 H         1 MOL         0.0542
+     20 H12        -0.6808    2.3949    3.3884 H         1 MOL         0.0542
+     21 H13        -1.5683   -0.4693    4.0256 H         1 MOL         0.0374
+     22 H14        -0.6695    0.5869    5.1167 H         1 MOL         0.0374
 @<TRIPOS>BOND
      1    1    2 1
      2    1    4 1
diff --git a/tripos_mol2/mobley_3589456.mol2 b/tripos_mol2/mobley_3589456.mol2
new file mode 100644
index 00000000..12a114f2
--- /dev/null
+++ b/tripos_mol2/mobley_3589456.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+2-chloro-1,1,1-trimethoxy-ethane
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0111    0.9021   -2.2285 C.3       1 MOL         0.1317
+      2 C2          0.4636    1.5981    1.7433 C.3       1 MOL         0.1317
+      3 C3         -1.7222   -0.9184    1.0088 C.3       1 MOL         0.1317
+      4 C4          0.8466   -1.4411   -0.3399 C.3       1 MOL         0.0104
+      5 C5          0.2965   -0.0354   -0.0108 C.3       1 MOL         0.5214
+      6 O1          0.7431    0.9073   -1.0106 O.3       1 MOL        -0.4424
+      7 O2          0.8640    0.3174    1.2722 O.3       1 MOL        -0.4424
+      8 O3         -1.1451   -0.0516    0.0426 O.3       1 MOL        -0.4424
+      9 Cl1         2.5417   -1.3903   -0.9011 Cl        1 MOL        -0.1447
+     10 H1          0.4296    1.6474   -2.9093 H         1 MOL         0.0424
+     11 H2         -1.0386    1.1279   -2.0247 H         1 MOL         0.0424
+     12 H3          0.0869   -0.0878   -2.6846 H         1 MOL         0.0424
+     13 H4          0.9299    1.7929    2.7122 H         1 MOL         0.0424
+     14 H5         -0.6248    1.6284    1.8382 H         1 MOL         0.0424
+     15 H6          0.7862    2.3572    1.0269 H         1 MOL         0.0424
+     16 H7         -2.8115   -0.8479    0.9583 H         1 MOL         0.0424
+     17 H8         -1.3740   -0.6373    2.0059 H         1 MOL         0.0424
+     18 H9         -1.4154   -1.9448    0.7938 H         1 MOL         0.0424
+     19 H10         0.2560   -1.9384   -1.1148 H         1 MOL         0.0819
+     20 H11         0.8422   -2.0855    0.5445 H         1 MOL         0.0819
+@<TRIPOS>BOND
+     1    1    6 1
+     2    2    7 1
+     3    3    8 1
+     4    4    5 1
+     5    4    9 1
+     6    5    6 1
+     7    5    7 1
+     8    5    8 1
+     9    1   10 1
+    10    1   11 1
+    11    1   12 1
+    12    2   13 1
+    13    2   14 1
+    14    2   15 1
+    15    3   16 1
+    16    3   17 1
+    17    3   18 1
+    18    4   19 1
+    19    4   20 1
diff --git a/mol2files_sybyl/mobley_36119.mol2 b/tripos_mol2/mobley_36119.mol2
similarity index 77%
rename from mol2files_sybyl/mobley_36119.mol2
rename to tripos_mol2/mobley_36119.mol2
index 9ebc6043..1ccd235b 100644
--- a/mol2files_sybyl/mobley_36119.mol2
+++ b/tripos_mol2/mobley_36119.mol2
@@ -1,37 +1,37 @@
 @<TRIPOS>MOLECULE
-octan_1_ol
+octan-1-ol
    27    26     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.7488    3.1255   -2.5860 C.3       1 MOL        -0.0898
-      2 C2          2.2131    1.7315   -2.8714 C.3       1 MOL        -0.0781
-      3 C3          1.0300    1.7733   -3.8398 C.3       1 MOL        -0.0772
-      4 C4          0.5206    0.3647   -4.1524 C.3       1 MOL        -0.0767
-      5 C5         -0.6196    0.3419   -5.1745 C.3       1 MOL        -0.0770
-      6 C6         -1.0791   -1.0707   -5.5423 C.3       1 MOL        -0.0758
-      7 C7         -2.1998   -1.0351   -6.5803 C.3       1 MOL        -0.1169
-      8 C8         -2.6928   -2.4339   -6.9230 C.3       1 MOL         0.1297
-      9 O1         -3.7194   -2.3327   -7.9001 O.3       1 MOL        -0.6006
-     10 H1          1.9767    3.7582   -2.1365 H         1 MOL         0.0317
-     11 H2          3.0965    3.6077   -3.5053 H         1 MOL         0.0317
-     12 H3          3.5921    3.0724   -1.8902 H         1 MOL         0.0317
+      1 C1          2.7488    3.1255   -2.5860 C.3       1 MOL        -0.0916
+      2 C2          2.2131    1.7315   -2.8714 C.3       1 MOL        -0.0801
+      3 C3          1.0300    1.7733   -3.8398 C.3       1 MOL        -0.0783
+      4 C4          0.5206    0.3647   -4.1524 C.3       1 MOL        -0.0776
+      5 C5         -0.6196    0.3419   -5.1745 C.3       1 MOL        -0.0776
+      6 C6         -1.0791   -1.0707   -5.5423 C.3       1 MOL        -0.0765
+      7 C7         -2.1998   -1.0351   -6.5803 C.3       1 MOL        -0.0848
+      8 C8         -2.6928   -2.4339   -6.9230 C.3       1 MOL         0.1316
+      9 O1         -3.7194   -2.3327   -7.9001 O.3       1 MOL        -0.6017
+     10 H1          3.0653    3.6210   -3.5094 H         1 MOL         0.0331
+     11 H2          3.6063    3.0844   -1.9065 H         1 MOL         0.0331
+     12 H3          1.9739    3.7410   -2.1184 H         1 MOL         0.0331
      13 H4          1.9058    1.2642   -1.9285 H         1 MOL         0.0375
      14 H5          3.0177    1.1166   -3.2913 H         1 MOL         0.0375
-     15 H6          0.2275    2.3741   -3.3975 H         1 MOL         0.0387
-     16 H7          1.3338    2.2698   -4.7692 H         1 MOL         0.0387
-     17 H8          0.1946   -0.1254   -3.2269 H         1 MOL         0.0387
-     18 H9          1.3486   -0.2344   -4.5517 H         1 MOL         0.0387
-     19 H10        -1.4692    0.9198   -4.7908 H         1 MOL         0.0390
-     20 H11        -0.2743    0.8533   -6.0817 H         1 MOL         0.0390
-     21 H12        -1.4363   -1.5945   -4.6486 H         1 MOL         0.0420
-     22 H13        -0.2309   -1.6423   -5.9379 H         1 MOL         0.0420
-     23 H14        -1.8542   -0.5385   -7.4956 H         1 MOL         0.0460
-     24 H15        -3.0400   -0.4334   -6.2118 H         1 MOL         0.0460
-     25 H16        -1.8816   -3.0444   -7.3323 H         1 MOL         0.0432
-     26 H17        -3.1023   -2.9316   -6.0382 H         1 MOL         0.0432
-     27 H18        -3.3050   -2.5047   -8.7613 H         1 MOL         0.3970
+     15 H6          0.2275    2.3741   -3.3975 H         1 MOL         0.0389
+     16 H7          1.3338    2.2698   -4.7692 H         1 MOL         0.0389
+     17 H8          0.1946   -0.1254   -3.2269 H         1 MOL         0.0383
+     18 H9          1.3486   -0.2344   -4.5517 H         1 MOL         0.0383
+     19 H10        -1.4692    0.9198   -4.7908 H         1 MOL         0.0410
+     20 H11        -0.2743    0.8533   -6.0817 H         1 MOL         0.0410
+     21 H12        -1.4363   -1.5945   -4.6486 H         1 MOL         0.0391
+     22 H13        -0.2309   -1.6423   -5.9379 H         1 MOL         0.0391
+     23 H14        -1.8542   -0.5385   -7.4956 H         1 MOL         0.0548
+     24 H15        -3.0400   -0.4334   -6.2118 H         1 MOL         0.0548
+     25 H16        -1.8816   -3.0444   -7.3323 H         1 MOL         0.0202
+     26 H17        -3.1023   -2.9316   -6.0382 H         1 MOL         0.0202
+     27 H18        -4.0107   -3.2380   -8.0958 H         1 MOL         0.3979
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_3639400.mol2 b/tripos_mol2/mobley_3639400.mol2
similarity index 72%
rename from mol2files_sybyl/mobley_3639400.mol2
rename to tripos_mol2/mobley_3639400.mol2
index a32bfbee..d02c1371 100644
--- a/mol2files_sybyl/mobley_3639400.mol2
+++ b/tripos_mol2/mobley_3639400.mol2
@@ -1,24 +1,24 @@
 @<TRIPOS>MOLECULE
-1_chlorobutane
+1-chlorobutane
    14    13     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.1172    0.5383    0.9457 C.3       1 MOL        -0.0917
-      2 C2          0.5893   -0.2070    2.0669 C.3       1 MOL        -0.0791
-      3 C3          0.4429    0.5211    3.4031 C.3       1 MOL        -0.0874
-      4 C4          1.1235   -0.2515    4.5254 C.3       1 MOL         0.0422
-      5 Cl1         0.9565    0.6185    6.0677 Cl        1 MOL        -0.2028
-      6 H1          0.2994    1.5426    0.8189 H         1 MOL         0.0344
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0344
-      8 H3         -1.1880    0.6338    1.1519 H         1 MOL         0.0344
-      9 H4          1.6509   -0.3132    1.8149 H         1 MOL         0.0428
-     10 H5          0.1717   -1.2176    2.1458 H         1 MOL         0.0428
-     11 H6          0.8809    1.5238    3.3227 H         1 MOL         0.0526
-     12 H7         -0.6218    0.6512    3.6335 H         1 MOL         0.0526
-     13 H8          2.1925   -0.3754    4.3281 H         1 MOL         0.0623
-     14 H9          0.6749   -1.2413    4.6523 H         1 MOL         0.0623
+      1 C1         -0.1172    0.5383    0.9457 C.3       1 MOL        -0.0918
+      2 C2          0.5893   -0.2070    2.0669 C.3       1 MOL        -0.0804
+      3 C3          0.4429    0.5211    3.4031 C.3       1 MOL        -0.0927
+      4 C4          1.1235   -0.2515    4.5254 C.3       1 MOL         0.0395
+      5 Cl1         0.9565    0.6185    6.0677 Cl        1 MOL        -0.2015
+      6 H1         -1.1823    0.6615    1.1668 H         1 MOL         0.0360
+      7 H2          0.3204    1.5333    0.8174 H         1 MOL         0.0360
+      8 H3         -0.0229    0.0006   -0.0031 H         1 MOL         0.0360
+      9 H4          1.6509   -0.3132    1.8149 H         1 MOL         0.0400
+     10 H5          0.1717   -1.2176    2.1458 H         1 MOL         0.0400
+     11 H6          0.8809    1.5238    3.3227 H         1 MOL         0.0560
+     12 H7         -0.6218    0.6512    3.6335 H         1 MOL         0.0560
+     13 H8          2.1925   -0.3754    4.3281 H         1 MOL         0.0634
+     14 H9          0.6749   -1.2413    4.6523 H         1 MOL         0.0634
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_3663158.mol2 b/tripos_mol2/mobley_3663158.mol2
new file mode 100644
index 00000000..6313dac5
--- /dev/null
+++ b/tripos_mol2/mobley_3663158.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+naphthalen-2-ol
+   19    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1394
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1162
+      3 C3         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1054
+      4 C4          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1290
+      5 C5          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.0883
+      6 C6          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.1409
+      7 C7          3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.2197
+      8 C8          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0650
+      9 C9          2.1168   -2.6602   -0.3222 C.ar      1 MOL         0.0008
+     10 C10         3.8693   -4.3100   -0.6758 C.ar      1 MOL         0.1305
+     11 O1          5.1358   -4.6136   -1.0711 O.3       1 MOL        -0.4984
+     12 H1         -1.5074   -1.7925    0.8090 H         1 MOL         0.1318
+     13 H2          0.0004    0.0003    0.0001 H         1 MOL         0.1320
+     14 H3         -0.7263   -4.1256    0.9032 H         1 MOL         0.1319
+     15 H4          2.2925   -0.5339   -0.7191 H         1 MOL         0.1322
+     16 H5          1.0796   -5.8103    0.5361 H         1 MOL         0.1363
+     17 H6          3.3668   -6.3466   -0.1799 H         1 MOL         0.1522
+     18 H7          4.0955   -2.2144   -1.0847 H         1 MOL         0.1353
+     19 H8          5.5995   -3.8114   -1.3597 H         1 MOL         0.4195
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    8 ar
+     5    4    9 ar
+     6    5    6 ar
+     7    5    8 ar
+     8    6   10 ar
+     9    7    9 ar
+    10    7   10 ar
+    11    8    9 ar
+    12   10   11 1
+    13    1   12 1
+    14    2   13 1
+    15    3   14 1
+    16    4   15 1
+    17    5   16 1
+    18    6   17 1
+    19    7   18 1
+    20   11   19 1
diff --git a/tripos_mol2/mobley_3682850.mol2 b/tripos_mol2/mobley_3682850.mol2
new file mode 100644
index 00000000..912b80ec
--- /dev/null
+++ b/tripos_mol2/mobley_3682850.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+cyclohexanone
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6339   -0.1479    0.8463 C.2       1 MOL         0.5679
+      2 C2         -0.1457    1.2507    0.5414 C.3       1 MOL        -0.1805
+      3 C3         -0.7630   -1.0895   -0.3301 C.3       1 MOL        -0.1805
+      4 C4          1.1135    1.2057   -0.3132 C.3       1 MOL        -0.0732
+      5 C5          0.5101   -1.0835   -1.1650 C.3       1 MOL        -0.0732
+      6 C6          0.9260    0.3338   -1.5529 C.3       1 MOL        -0.0828
+      7 O1         -1.0070   -0.4694    1.9735 O.2       1 MOL        -0.5337
+      8 H1         -0.9500    1.7853    0.0243 H         1 MOL         0.0691
+      9 H2          0.0616    1.7718    1.4817 H         1 MOL         0.0691
+     10 H3         -0.9604   -2.1011    0.0393 H         1 MOL         0.0691
+     11 H4         -1.6236   -0.7697   -0.9277 H         1 MOL         0.0691
+     12 H5          1.3906    2.2222   -0.6141 H         1 MOL         0.0476
+     13 H6          1.9454    0.8088    0.2822 H         1 MOL         0.0476
+     14 H7          1.3226   -1.5529   -0.5961 H         1 MOL         0.0476
+     15 H8          0.3609   -1.6856   -2.0681 H         1 MOL         0.0476
+     16 H9          0.1661    0.7776   -2.2073 H         1 MOL         0.0447
+     17 H10         1.8619    0.2989   -2.1219 H         1 MOL         0.0447
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    7 2
+     4    2    4 1
+     5    3    5 1
+     6    4    6 1
+     7    5    6 1
+     8    2    8 1
+     9    2    9 1
+    10    3   10 1
+    11    3   11 1
+    12    4   12 1
+    13    4   13 1
+    14    5   14 1
+    15    5   15 1
+    16    6   16 1
+    17    6   17 1
diff --git a/tripos_mol2/mobley_3686115.mol2 b/tripos_mol2/mobley_3686115.mol2
new file mode 100644
index 00000000..8f2c9031
--- /dev/null
+++ b/tripos_mol2/mobley_3686115.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+1,1-diethoxyethane
+   22    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.1997    1.7783   -2.9577 C.3       1 MOL        -0.0963
+      2 C2          0.5179   -3.9602   -4.0798 C.3       1 MOL        -0.0963
+      3 C3         -0.0326   -1.0089   -0.4213 C.3       1 MOL        -0.1486
+      4 C4         -0.9532    1.1285   -2.3958 C.3       1 MOL         0.1318
+      5 C5          0.5466   -2.4957   -3.6976 C.3       1 MOL         0.1318
+      6 C6          0.0350   -0.9855   -1.9430 C.3       1 MOL         0.3353
+      7 O1         -1.1004   -0.2838   -2.4553 O.3       1 MOL        -0.4060
+      8 O2          0.0393   -2.3517   -2.3774 O.3       1 MOL        -0.4060
+      9 H1         -2.3553    1.4873   -4.0003 H         1 MOL         0.0465
+     10 H2         -3.0810    1.4908   -2.3750 H         1 MOL         0.0465
+     11 H3         -2.1241    2.8694   -2.9030 H         1 MOL         0.0465
+     12 H4          1.1378   -4.5527   -3.4012 H         1 MOL         0.0465
+     13 H5         -0.5062   -4.3466   -4.0514 H         1 MOL         0.0465
+     14 H6          0.8823   -4.0991   -5.1031 H         1 MOL         0.0465
+     15 H7         -0.9633   -1.4805   -0.0861 H         1 MOL         0.0504
+     16 H8         -0.0085    0.0004   -0.0004 H         1 MOL         0.0504
+     17 H9          0.7968   -1.5881   -0.0030 H         1 MOL         0.0504
+     18 H10        -0.8033    1.4236   -1.3530 H         1 MOL         0.0244
+     19 H11        -0.0737    1.4162   -2.9796 H         1 MOL         0.0244
+     20 H12        -0.0753   -1.9087   -4.3801 H         1 MOL         0.0244
+     21 H13         1.5706   -2.1114   -3.7256 H         1 MOL         0.0244
+     22 H14         0.9718   -0.5106   -2.2632 H         1 MOL         0.0268
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    5 1
+     3    3    6 1
+     4    4    7 1
+     5    5    8 1
+     6    6    7 1
+     7    6    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    3   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
diff --git a/mol2files_sybyl/mobley_3690931.mol2 b/tripos_mol2/mobley_3690931.mol2
similarity index 69%
rename from mol2files_sybyl/mobley_3690931.mol2
rename to tripos_mol2/mobley_3690931.mol2
index 49d644df..8df83164 100644
--- a/mol2files_sybyl/mobley_3690931.mol2
+++ b/tripos_mol2/mobley_3690931.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-n_propyl_butyrate
+propyl butanoate
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.6749   -0.7723    3.1243 C.2       1 MOL         0.6319
-      2 C2         -0.3781   -0.6942    0.7529 C.3       1 MOL        -0.0936
-      3 C3          7.2661   -1.2978    4.6838 C.3       1 MOL        -0.0891
-      4 C4          1.8852   -0.8881    1.8405 C.3       1 MOL        -0.1260
-      5 C5          0.4001   -0.6068    2.0556 C.3       1 MOL        -0.0754
-      6 C6          6.2755   -1.3342    3.5341 C.3       1 MOL        -0.0926
-      7 C7          4.8658   -0.9912    3.9907 C.3       1 MOL         0.1400
-      8 O1          2.2091   -0.4717    4.2148 O.2       1 MOL        -0.5398
-      9 O2          3.9853   -1.0584    2.8643 O.3       1 MOL        -0.4482
-     10 H1         -1.4384   -0.4883    0.9301 H         1 MOL         0.0369
-     11 H2         -0.0074    0.0344    0.0247 H         1 MOL         0.0369
-     12 H3         -0.2951   -1.6932    0.3128 H         1 MOL         0.0369
-     13 H4          6.9914   -2.0182    5.4610 H         1 MOL         0.0362
-     14 H5          8.2702   -1.5489    4.3280 H         1 MOL         0.0362
-     15 H6          7.3054   -0.3020    5.1364 H         1 MOL         0.0362
-     16 H7          2.2964   -0.1716    1.1205 H         1 MOL         0.0765
-     17 H8          2.0160   -1.9032    1.4493 H         1 MOL         0.0765
-     18 H9         -0.0159   -1.3233    2.7741 H         1 MOL         0.0539
-     19 H10         0.2672    0.3908    2.4908 H         1 MOL         0.0539
-     20 H11         6.2803   -2.3277    3.0699 H         1 MOL         0.0514
-     21 H12         6.5888   -0.6343    2.7502 H         1 MOL         0.0514
-     22 H13         4.5169   -1.7002    4.7484 H         1 MOL         0.0550
-     23 H14         4.8247    0.0212    4.4051 H         1 MOL         0.0550
+      1 C1          2.6749   -0.7723    3.1243 C.2       1 MOL         0.6444
+      2 C2         -0.3781   -0.6942    0.7529 C.3       1 MOL        -0.0944
+      3 C3          7.2661   -1.2978    4.6838 C.3       1 MOL        -0.0936
+      4 C4          1.8852   -0.8881    1.8405 C.3       1 MOL        -0.1430
+      5 C5          0.4001   -0.6068    2.0556 C.3       1 MOL        -0.0796
+      6 C6          6.2755   -1.3342    3.5341 C.3       1 MOL        -0.1021
+      7 C7          4.8658   -0.9912    3.9907 C.3       1 MOL         0.1497
+      8 O1          2.2091   -0.4717    4.2148 O.2       1 MOL        -0.5002
+      9 O2          3.9853   -1.0584    2.8643 O.3       1 MOL        -0.4800
+     10 H1          0.0240    0.0152    0.0227 H         1 MOL         0.0367
+     11 H2         -0.3119   -1.6988    0.3229 H         1 MOL         0.0367
+     12 H3         -1.4351   -0.4565    0.9109 H         1 MOL         0.0367
+     13 H4          7.2764   -0.3128    5.1614 H         1 MOL         0.0371
+     14 H5          6.9957   -2.0397    5.4417 H         1 MOL         0.0371
+     15 H6          8.2794   -1.5218    4.3357 H         1 MOL         0.0371
+     16 H7          2.2964   -0.1716    1.1205 H         1 MOL         0.0782
+     17 H8          2.0160   -1.9032    1.4493 H         1 MOL         0.0782
+     18 H9         -0.0159   -1.3233    2.7741 H         1 MOL         0.0556
+     19 H10         0.2672    0.3908    2.4908 H         1 MOL         0.0556
+     20 H11         6.2803   -2.3277    3.0699 H         1 MOL         0.0499
+     21 H12         6.5888   -0.6343    2.7502 H         1 MOL         0.0499
+     22 H13         4.5169   -1.7002    4.7484 H         1 MOL         0.0548
+     23 H14         4.8247    0.0212    4.4051 H         1 MOL         0.0548
 @<TRIPOS>BOND
      1    1    4 1
      2    1    8 2
diff --git a/tripos_mol2/mobley_3709920.mol2 b/tripos_mol2/mobley_3709920.mol2
new file mode 100644
index 00000000..5a8de20d
--- /dev/null
+++ b/tripos_mol2/mobley_3709920.mol2
@@ -0,0 +1,61 @@
+@<TRIPOS>MOLECULE
+non-1-ene
+   27    26     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.6764   -4.6654    3.5070 C.2       1 MOL        -0.2280
+      2 C2          1.9905   -3.6898    2.6475 C.2       1 MOL        -0.1615
+      3 C3         -2.8068    2.7086   -1.2752 C.3       1 MOL        -0.0933
+      4 C4          1.3678   -2.3250    2.6632 C.3       1 MOL        -0.0537
+      5 C5         -2.0766    1.3759   -1.3199 C.3       1 MOL        -0.0797
+      6 C6          0.7375   -1.9362    1.3216 C.3       1 MOL        -0.0789
+      7 C7         -1.3589    1.0862   -0.0018 C.3       1 MOL        -0.0816
+      8 C8          0.0321   -0.5752    1.2952 C.3       1 MOL        -0.0770
+      9 C9         -0.6527   -0.2710   -0.0390 C.3       1 MOL        -0.0762
+     10 H1          2.1676   -5.6303    3.4459 H         1 MOL         0.1105
+     11 H2          0.9288   -4.5221    4.2792 H         1 MOL         0.1105
+     12 H3          2.7498   -3.8834    1.8944 H         1 MOL         0.1182
+     13 H4         -2.1135    3.5286   -1.0619 H         1 MOL         0.0326
+     14 H5         -3.5703    2.6966   -0.4910 H         1 MOL         0.0326
+     15 H6         -3.3025    2.9167   -2.2288 H         1 MOL         0.0326
+     16 H7          0.6280   -2.2374    3.4669 H         1 MOL         0.0478
+     17 H8          2.1564   -1.5993    2.8983 H         1 MOL         0.0478
+     18 H9         -2.7971    0.5782   -1.5349 H         1 MOL         0.0384
+     19 H10        -1.3527    1.3900   -2.1430 H         1 MOL         0.0384
+     20 H11         1.5207   -1.9460    0.5533 H         1 MOL         0.0423
+     21 H12         0.0120   -2.7064    1.0297 H         1 MOL         0.0423
+     22 H13        -0.6250    1.8764    0.1984 H         1 MOL         0.0400
+     23 H14        -2.0833    1.1014    0.8216 H         1 MOL         0.0400
+     24 H15         0.7431    0.2231    1.5383 H         1 MOL         0.0388
+     25 H16        -0.7220   -0.5701    2.0925 H         1 MOL         0.0388
+     26 H17         0.0851   -0.2674   -0.8488 H         1 MOL         0.0390
+     27 H18        -1.3818   -1.0581   -0.2659 H         1 MOL         0.0390
+@<TRIPOS>BOND
+     1    1    2 2
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    7 1
+     6    6    8 1
+     7    7    9 1
+     8    8    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
+    20    6   21 1
+    21    7   22 1
+    22    7   23 1
+    23    8   24 1
+    24    8   25 1
+    25    9   26 1
+    26    9   27 1
diff --git a/tripos_mol2/mobley_3715043.mol2 b/tripos_mol2/mobley_3715043.mol2
new file mode 100644
index 00000000..a6ba65f2
--- /dev/null
+++ b/tripos_mol2/mobley_3715043.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+1,4-dimethylnaphthalene
+   24    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1299
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1297
+      3 C3         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1193
+      4 C4          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1193
+      5 C5          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.1282
+      6 C6          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.1282
+      7 C7          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0273
+      8 C8          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0273
+      9 C9          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.0682
+     10 C10         3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.0682
+     11 C11         0.8668   -6.1375    0.6632 C.3       1 MOL        -0.0553
+     12 C12         4.3827   -1.9565   -1.2250 C.3       1 MOL        -0.0553
+     13 H1         -1.5071   -1.7917    0.8102 H         1 MOL         0.1307
+     14 H2         -0.0001    0.0000    0.0001 H         1 MOL         0.1307
+     15 H3         -0.7391   -4.1128    0.9049 H         1 MOL         0.1325
+     16 H4          2.2790   -0.5223   -0.7154 H         1 MOL         0.1325
+     17 H5          3.3832   -6.3416   -0.1863 H         1 MOL         0.1308
+     18 H6          4.8791   -4.5639   -0.9885 H         1 MOL         0.1308
+     19 H7          0.9875   -6.2701    1.7433 H         1 MOL         0.0447
+     20 H8         -0.1903   -5.9470    0.4472 H         1 MOL         0.0447
+     21 H9          1.1350   -7.0736    0.1607 H         1 MOL         0.0447
+     22 H10         4.2891   -1.8478   -2.3104 H         1 MOL         0.0447
+     23 H11         4.1931   -0.9848   -0.7555 H         1 MOL         0.0447
+     24 H12         5.4154   -2.2339   -0.9860 H         1 MOL         0.0447
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    7 ar
+     5    4    8 ar
+     6    5    6 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7    8 ar
+    10    7    9 ar
+    11    8   10 ar
+    12    9   11 1
+    13   10   12 1
+    14    1   13 1
+    15    2   14 1
+    16    3   15 1
+    17    4   16 1
+    18    5   17 1
+    19    6   18 1
+    20   11   19 1
+    21   11   20 1
+    22   11   21 1
+    23   12   22 1
+    24   12   23 1
+    25   12   24 1
diff --git a/tripos_mol2/mobley_3727287.mol2 b/tripos_mol2/mobley_3727287.mol2
new file mode 100644
index 00000000..75e87a0b
--- /dev/null
+++ b/tripos_mol2/mobley_3727287.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,4-benzoquinone
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3984    0.8407    1.0836 C.2       1 MOL        -0.1815
+      2 C2         -0.8007    1.0533    0.5378 C.2       1 MOL        -0.1814
+      3 C3          0.8010   -1.0529   -0.5383 C.2       1 MOL        -0.1814
+      4 C4         -0.3981   -0.8403   -1.0842 C.2       1 MOL        -0.1814
+      5 C5          1.2890   -0.2286    0.5869 C.2       1 MOL         0.5318
+      6 C6         -1.2889    0.2286   -0.5868 C.2       1 MOL         0.5318
+      7 O1          2.3901   -0.4245    1.0891 O.2       1 MOL        -0.4913
+      8 O2         -2.3907    0.4236   -1.0880 O.2       1 MOL        -0.4913
+      9 H1          0.7514    1.4477    1.9101 H         1 MOL         0.1612
+     10 H2         -1.4512    1.8381    0.9073 H         1 MOL         0.1612
+     11 H3          1.4503   -1.8397   -0.9059 H         1 MOL         0.1612
+     12 H4         -0.7523   -1.4492   -1.9084 H         1 MOL         0.1612
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    6 1
+     4    3    4 2
+     5    3    5 1
+     6    4    6 1
+     7    5    7 2
+     8    6    8 2
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
diff --git a/tripos_mol2/mobley_3738859.mol2 b/tripos_mol2/mobley_3738859.mol2
new file mode 100644
index 00000000..a62cc87b
--- /dev/null
+++ b/tripos_mol2/mobley_3738859.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+1-bromopentane
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.0596   -1.3964    1.7204 C.3       1 MOL        -0.0929
+      2 C2         -0.4815   -0.9323    0.3922 C.3       1 MOL        -0.0792
+      3 C3          0.4410    0.2733    0.5771 C.3       1 MOL        -0.0815
+      4 C4          1.1027    0.7352   -0.7240 C.3       1 MOL        -0.0817
+      5 C5          1.9920    1.9537   -0.5389 C.3       1 MOL        -0.0080
+      6 Br1         2.8294    2.4187   -2.2361 Br        1 MOL        -0.1801
+      7 H1         -1.6177   -0.5837    2.1955 H         1 MOL         0.0342
+      8 H2         -0.2653   -1.7091    2.4056 H         1 MOL         0.0342
+      9 H3         -1.7430   -2.2396    1.5782 H         1 MOL         0.0342
+     10 H4          0.0727   -1.7590   -0.0670 H         1 MOL         0.0411
+     11 H5         -1.3083   -0.6799   -0.2803 H         1 MOL         0.0411
+     12 H6         -0.1204    1.1055    1.0194 H         1 MOL         0.0415
+     13 H7          1.2329    0.0126    1.2904 H         1 MOL         0.0415
+     14 H8          1.6995   -0.0979   -1.1170 H         1 MOL         0.0560
+     15 H9          0.3302    0.9419   -1.4754 H         1 MOL         0.0560
+     16 H10         2.8050    1.7650    0.1674 H         1 MOL         0.0718
+     17 H11         1.4314    2.8383   -0.2273 H         1 MOL         0.0718
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    5   17 1
diff --git a/tripos_mol2/mobley_3746675.mol2 b/tripos_mol2/mobley_3746675.mol2
new file mode 100644
index 00000000..472f85ac
--- /dev/null
+++ b/tripos_mol2/mobley_3746675.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+isopropenylbenzene
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.0871    1.3363    6.7060 C.ar      1 MOL        -0.1304
+      2 C2          4.4127   -0.0093    6.5357 C.ar      1 MOL        -0.1308
+      3 C3          2.9954    1.8807    6.0297 C.ar      1 MOL        -0.1308
+      4 C4          3.6466   -0.8104    5.6889 C.ar      1 MOL        -0.1191
+      5 C5          2.2293    1.0796    5.1830 C.ar      1 MOL        -0.1191
+      6 C6          2.5549   -0.2660    5.0126 C.ar      1 MOL        -0.0573
+      7 C7          2.3828   -1.6704    3.0902 C.2       1 MOL        -0.2144
+      8 C8          1.7557   -1.1009    4.1294 C.2       1 MOL        -0.0642
+      9 C9          0.2838   -1.3280    4.3360 C.3       1 MOL        -0.0591
+     10 H1          4.6828    1.9597    7.3663 H         1 MOL         0.1298
+     11 H2          5.2620   -0.4338    7.0631 H         1 MOL         0.1311
+     12 H3          2.7411    2.9281    6.1632 H         1 MOL         0.1311
+     13 H4          3.9128   -1.8576    5.5663 H         1 MOL         0.1343
+     14 H5          1.3813    1.5187    4.6627 H         1 MOL         0.1343
+     15 H6          1.8781   -2.3106    2.3727 H         1 MOL         0.1158
+     16 H7          3.4458   -1.5154    2.9319 H         1 MOL         0.1158
+     17 H8         -0.2961   -0.5669    3.8030 H         1 MOL         0.0443
+     18 H9         -0.0132   -2.3136    3.9631 H         1 MOL         0.0443
+     19 H10         0.0050   -1.2743    5.3939 H         1 MOL         0.0443
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    8 2
+     9    8    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    7   15 1
+    16    7   16 1
+    17    9   17 1
+    18    9   18 1
+    19    9   19 1
diff --git a/mol2files_sybyl/mobley_3761215.mol2 b/tripos_mol2/mobley_3761215.mol2
similarity index 62%
rename from mol2files_sybyl/mobley_3761215.mol2
rename to tripos_mol2/mobley_3761215.mol2
index 49d491b4..20e73fe0 100644
--- a/mol2files_sybyl/mobley_3761215.mol2
+++ b/tripos_mol2/mobley_3761215.mol2
@@ -1,18 +1,18 @@
 @<TRIPOS>MOLECULE
-111_trichloroethane
+1,1,1-trichloroethane
     8     7     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.0245    0.2811   -0.2703 C.3       1 MOL        -0.1089
-      2 C2          1.2871    1.7565    0.0012 C.3       1 MOL         0.2656
-      3 Cl1         0.1596    2.7554   -0.9573 Cl        1 MOL        -0.1242
-      4 Cl2         1.0484    2.1022    1.7366 Cl        1 MOL        -0.1242
-      5 Cl3         2.9647    2.1642   -0.4534 Cl        1 MOL        -0.1242
-      6 H1          1.7030   -0.3597    0.3051 H         1 MOL         0.0720
-      7 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0720
-      8 H3          1.1629    0.0376   -1.3305 H         1 MOL         0.0720
+      1 C1          1.0245    0.2811   -0.2703 C.3       1 MOL        -0.1120
+      2 C2          1.2871    1.7565    0.0012 C.3       1 MOL         0.2639
+      3 Cl1         0.1596    2.7554   -0.9573 Cl        1 MOL        -0.1236
+      4 Cl2         1.0484    2.1022    1.7366 Cl        1 MOL        -0.1236
+      5 Cl3         2.9647    2.1642   -0.4534 Cl        1 MOL        -0.1236
+      6 H1          1.7029   -0.3597    0.3053 H         1 MOL         0.0730
+      7 H2         -0.0001    0.0000   -0.0002 H         1 MOL         0.0730
+      8 H3          1.1631    0.0375   -1.3305 H         1 MOL         0.0730
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_3762186.mol2 b/tripos_mol2/mobley_3762186.mol2
new file mode 100644
index 00000000..59b72d33
--- /dev/null
+++ b/tripos_mol2/mobley_3762186.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+dichloromethane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1401   -0.0330    0.0343 C.3       1 MOL         0.1228
+      2 Cl1        -0.5440   -0.1483   -1.5910 Cl        1 MOL        -0.1514
+      3 Cl2        -1.0675    0.5282    1.1961 Cl        1 MOL        -0.1514
+      4 H1          0.9746    0.6725    0.0198 H         1 MOL         0.0900
+      5 H2          0.4968   -1.0194    0.3407 H         1 MOL         0.0900
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_3775790.mol2 b/tripos_mol2/mobley_3775790.mol2
new file mode 100644
index 00000000..60e54650
--- /dev/null
+++ b/tripos_mol2/mobley_3775790.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+1-methylpyrrole
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.5204    0.4727    1.5759 C.2       1 MOL        -0.1966
+      2 C2          0.2891    0.0196    1.0414 C.2       1 MOL        -0.1966
+      3 C3          1.4575    0.3171    2.9431 C.2       1 MOL        -0.1648
+      4 C4         -0.4888   -0.3990    2.0983 C.2       1 MOL        -0.1648
+      5 C5         -0.2315   -0.5271    4.5817 C.3       1 MOL         0.0243
+      6 N1          0.2315   -0.2133    3.2493 N.pl3     1 MOL        -0.0705
+      7 H1          2.3615    0.8702    1.0255 H         1 MOL         0.1496
+      8 H2          0.0001    0.0001    0.0000 H         1 MOL         0.1496
+      9 H3          2.1795    0.5395    3.7174 H         1 MOL         0.1620
+     10 H4         -1.4887   -0.8111    2.1251 H         1 MOL         0.1620
+     11 H5         -0.7320    0.3585    4.9821 H         1 MOL         0.0486
+     12 H6         -0.9255   -1.3709    4.5368 H         1 MOL         0.0486
+     13 H7          0.6236   -0.7996    5.2066 H         1 MOL         0.0486
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 2
+     3    2    4 2
+     4    3    6 1
+     5    4    6 1
+     6    5    6 1
+     7    1    7 1
+     8    2    8 1
+     9    3    9 1
+    10    4   10 1
+    11    5   11 1
+    12    5   12 1
+    13    5   13 1
diff --git a/tripos_mol2/mobley_3777264.mol2 b/tripos_mol2/mobley_3777264.mol2
new file mode 100644
index 00000000..870f2b51
--- /dev/null
+++ b/tripos_mol2/mobley_3777264.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+3-nitroaniline
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0992
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1579
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1155
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1454
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1464
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1316
+      7 N1         -0.3266    0.0962    2.6359 N.pl3     1 MOL        -0.8242
+      8 N2          3.9328   -2.2585    2.7350 N.pl3     1 MOL         0.3090
+      9 O1          4.8928   -2.7691    2.1088 O.3       1 MOL        -0.2086
+     10 O2          3.8756   -2.2669    3.9883 O.2       1 MOL        -0.2086
+     11 H1          1.9184   -1.0198   -1.1978 H         1 MOL         0.1473
+     12 H2          0.0048   -0.0022   -0.0107 H         1 MOL         0.1420
+     13 H3          3.7558   -2.0748    0.0711 H         1 MOL         0.1706
+     14 H4          1.7645   -1.0939    3.7632 H         1 MOL         0.1702
+     15 H5         -1.0388    0.5608    2.1099 H         1 MOL         0.4027
+     16 H6         -0.3223    0.1162    3.6357 H         1 MOL         0.4027
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    8    9 1
+    10    8   10 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    7   15 1
+    16    7   16 1
diff --git a/tripos_mol2/mobley_3802803.mol2 b/tripos_mol2/mobley_3802803.mol2
new file mode 100644
index 00000000..fe9e0d2a
--- /dev/null
+++ b/tripos_mol2/mobley_3802803.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+1-(dioxidoamino)oxyhexane
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.7833   -1.3584    0.9178 C.3       1 MOL        -0.0857
+      2 C2          1.1442   -1.8866    2.1933 C.3       1 MOL        -0.0820
+      3 C3         -0.1230   -1.1065    2.5457 C.3       1 MOL        -0.0822
+      4 C4         -0.7660   -1.5523    3.8620 C.3       1 MOL        -0.0556
+      5 C5         -2.0456   -0.7898    4.2020 C.3       1 MOL        -0.1678
+      6 C6         -2.6297   -1.2442    5.5331 C.3       1 MOL         0.3538
+      7 N1         -4.4531   -0.8598    7.0122 N.3       1 MOL        -0.0348
+      8 O1         -5.4840   -0.2182    7.2186 O.3       1 MOL        -0.4725
+      9 O2         -3.9185   -1.7303    7.7032 O.3       1 MOL        -0.4725
+     10 O3         -3.8211   -0.5123    5.7858 O.3       1 MOL        -0.8375
+     11 H1          1.0759   -1.4224    0.0850 H         1 MOL         0.0143
+     12 H2          2.0797   -0.3109    1.0323 H         1 MOL         0.0143
+     13 H3          2.6719   -1.9406    0.6536 H         1 MOL         0.0143
+     14 H4          1.8672   -1.8141    3.0137 H         1 MOL         0.0268
+     15 H5          0.9125   -2.9479    2.0545 H         1 MOL         0.0268
+     16 H6         -0.8521   -1.1958    1.7312 H         1 MOL         0.0292
+     17 H7          0.1252   -0.0410    2.6309 H         1 MOL         0.0292
+     18 H8         -0.0356   -1.4015    4.6668 H         1 MOL         0.0134
+     19 H9         -0.9747   -2.6284    3.8233 H         1 MOL         0.0134
+     20 H10        -2.8003   -0.9283    3.4193 H         1 MOL         0.0234
+     21 H11        -1.8465    0.2883    4.2424 H         1 MOL         0.0234
+     22 H12        -2.8747   -2.3107    5.5080 H         1 MOL        -0.1458
+     23 H13        -1.9274   -1.0587    6.3521 H         1 MOL        -0.1458
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6   10 1
+     7    7    8 1
+     8    7    9 1
+     9    7   10 1
+    10    1   11 1
+    11    1   12 1
+    12    1   13 1
+    13    2   14 1
+    14    2   15 1
+    15    3   16 1
+    16    3   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
+    22    6   23 1
diff --git a/tripos_mol2/mobley_3843583.mol2 b/tripos_mol2/mobley_3843583.mol2
new file mode 100644
index 00000000..92696059
--- /dev/null
+++ b/tripos_mol2/mobley_3843583.mol2
@@ -0,0 +1,49 @@
+@<TRIPOS>MOLECULE
+naphthalen-1-amine
+   20    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1208
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1389
+      3 C3          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.0850
+      4 C4         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1244
+      5 C5          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1117
+      6 C6          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1645
+      7 C7          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.2114
+      8 C8          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0049
+      9 C9          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0675
+     10 C10         3.4207   -2.9899   -0.7267 C.ar      1 MOL         0.1528
+     11 N1          4.3229   -2.0046   -1.1971 N.pl3     1 MOL        -0.8185
+     12 H1         -1.5069   -1.7923    0.8104 H         1 MOL         0.1313
+     13 H2         -0.0002    0.0001    0.0000 H         1 MOL         0.1307
+     14 H3          3.3728   -6.3444   -0.1827 H         1 MOL         0.1299
+     15 H4         -0.7270   -4.1249    0.9033 H         1 MOL         0.1333
+     16 H5          2.2782   -0.5216   -0.7147 H         1 MOL         0.1258
+     17 H6          1.0805   -5.8101    0.5374 H         1 MOL         0.1320
+     18 H7          4.8788   -4.5652   -0.9886 H         1 MOL         0.1312
+     19 H8          5.2540   -2.2753   -1.4290 H         1 MOL         0.3904
+     20 H9          4.0365   -1.0496   -1.1962 H         1 MOL         0.3904
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6    8 ar
+     9    7   10 ar
+    10    8    9 ar
+    11    9   10 ar
+    12   10   11 1
+    13    1   12 1
+    14    2   13 1
+    15    3   14 1
+    16    4   15 1
+    17    5   16 1
+    18    6   17 1
+    19    7   18 1
+    20   11   19 1
+    21   11   20 1
diff --git a/tripos_mol2/mobley_3867265.mol2 b/tripos_mol2/mobley_3867265.mol2
new file mode 100644
index 00000000..7009c032
--- /dev/null
+++ b/tripos_mol2/mobley_3867265.mol2
@@ -0,0 +1,27 @@
+@<TRIPOS>MOLECULE
+acetone
+   10     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0565   -0.4470    2.0875 C.2       1 MOL         0.5639
+      2 C2         -0.7025   -0.4113    0.7289 C.3       1 MOL        -0.2036
+      3 C3          0.3848    0.8720    2.6618 C.3       1 MOL        -0.2036
+      4 O1          0.1012   -1.5023    2.6993 O.2       1 MOL        -0.5356
+      5 H1          0.0630   -0.5189   -0.0436 H         1 MOL         0.0632
+      6 H2         -1.4345   -1.2187    0.6501 H         1 MOL         0.0632
+      7 H3         -1.2142    0.5449    0.5888 H         1 MOL         0.0632
+      8 H4         -0.4296    1.3116    3.2444 H         1 MOL         0.0632
+      9 H5          0.6478    1.5552    1.8505 H         1 MOL         0.0632
+     10 H6          1.2448    0.7166    3.3178 H         1 MOL         0.0632
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 2
+     4    2    5 1
+     5    2    6 1
+     6    2    7 1
+     7    3    8 1
+     8    3    9 1
+     9    3   10 1
diff --git a/tripos_mol2/mobley_3968043.mol2 b/tripos_mol2/mobley_3968043.mol2
new file mode 100644
index 00000000..1b4b894e
--- /dev/null
+++ b/tripos_mol2/mobley_3968043.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+cyclopentanone
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.7497    0.1232   -0.3013 C.2       1 MOL         0.5698
+      2 C2          0.3277    1.1760   -0.2732 C.3       1 MOL        -0.1901
+      3 C3         -0.2859   -1.1830    0.2893 C.3       1 MOL        -0.1901
+      4 C4          1.5583    0.3514    0.0824 C.3       1 MOL        -0.0817
+      5 C5          1.0223   -0.7754    0.9550 C.3       1 MOL        -0.0817
+      6 O1         -1.8728    0.3078   -0.7522 O.2       1 MOL        -0.5278
+      7 H1          0.4326    1.6652   -1.2438 H         1 MOL         0.0762
+      8 H2          0.0940    1.9036    0.5091 H         1 MOL         0.0762
+      9 H3         -1.0061   -1.5725    1.0117 H         1 MOL         0.0762
+     10 H4         -0.1172   -1.8996   -0.5195 H         1 MOL         0.0762
+     11 H5          2.0086   -0.0642   -0.8272 H         1 MOL         0.0492
+     12 H6          2.3196    0.9479    0.5934 H         1 MOL         0.0492
+     13 H7          0.8287   -0.4017    1.9683 H         1 MOL         0.0492
+     14 H8          1.7230   -1.6120    1.0320 H         1 MOL         0.0492
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    6 2
+     4    2    4 1
+     5    3    5 1
+     6    4    5 1
+     7    2    7 1
+     8    2    8 1
+     9    3    9 1
+    10    3   10 1
+    11    4   11 1
+    12    4   12 1
+    13    5   13 1
+    14    5   14 1
diff --git a/tripos_mol2/mobley_3968739.mol2 b/tripos_mol2/mobley_3968739.mol2
new file mode 100644
index 00000000..d01fcbf5
--- /dev/null
+++ b/tripos_mol2/mobley_3968739.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+methyl benzoate
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1110
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1324
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1324
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0887
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0887
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1094
+      7 C7          1.7551   -1.1006    4.1291 C.2       1 MOL         0.6435
+      8 C8          2.9237   -1.8109    6.0841 C.3       1 MOL         0.1234
+      9 O1          0.8400   -0.6175    4.8090 O.2       1 MOL        -0.5249
+     10 O2          2.8526   -1.7244    4.6569 O.3       1 MOL        -0.4319
+     11 H1          1.9184   -1.0198   -1.1978 H         1 MOL         0.1354
+     12 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1388
+     13 H3          3.7607   -2.0775    0.0838 H         1 MOL         0.1388
+     14 H4         -0.0814   -0.0344    2.4697 H         1 MOL         0.1435
+     15 H5          3.6911   -2.1179    2.5534 H         1 MOL         0.1435
+     16 H6          3.8421   -2.3278    6.3732 H         1 MOL         0.0508
+     17 H7          2.0533   -2.3538    6.4610 H         1 MOL         0.0508
+     18 H8          2.9298   -0.8013    6.5016 H         1 MOL         0.0508
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    9 2
+     9    7   10 1
+    10    8   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    5   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
diff --git a/tripos_mol2/mobley_3969312.mol2 b/tripos_mol2/mobley_3969312.mol2
new file mode 100644
index 00000000..31a5601a
--- /dev/null
+++ b/tripos_mol2/mobley_3969312.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+benzaldehyde
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0988
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1455
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1455
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0777
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0777
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1991
+      7 C7          1.7551   -1.1006    4.1291 C.2       1 MOL         0.5754
+      8 O1          2.6391   -1.6110    4.8228 O.2       1 MOL        -0.5292
+      9 H1          1.9184   -1.0198   -1.1978 H         1 MOL         0.1348
+     10 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1376
+     11 H3          3.7607   -2.0775    0.0838 H         1 MOL         0.1376
+     12 H4         -0.0814   -0.0344    2.4697 H         1 MOL         0.1444
+     13 H5          3.6911   -2.1179    2.5534 H         1 MOL         0.1444
+     14 H6          0.8755   -0.6311    4.6210 H         1 MOL        -0.0010
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 2
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
diff --git a/tripos_mol2/mobley_397645.mol2 b/tripos_mol2/mobley_397645.mol2
new file mode 100644
index 00000000..a71d8ba6
--- /dev/null
+++ b/tripos_mol2/mobley_397645.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+ethyl benzoate
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1115
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1326
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1326
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0891
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0891
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1088
+      7 C7          1.7551   -1.1006    4.1291 C.2       1 MOL         0.6452
+      8 C8          4.1992   -2.5284    6.4716 C.3       1 MOL        -0.1003
+      9 C9          2.9237   -1.8109    6.0841 C.3       1 MOL         0.1369
+     10 O1          0.8400   -0.6175    4.8090 O.2       1 MOL        -0.5300
+     11 O2          2.8526   -1.7244    4.6569 O.3       1 MOL        -0.4346
+     12 H1          1.9184   -1.0198   -1.1978 H         1 MOL         0.1353
+     13 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1385
+     14 H3          3.7607   -2.0775    0.0838 H         1 MOL         0.1385
+     15 H4         -0.0814   -0.0344    2.4697 H         1 MOL         0.1435
+     16 H5          3.6911   -2.1179    2.5534 H         1 MOL         0.1435
+     17 H6          4.2180   -3.5410    6.0593 H         1 MOL         0.0484
+     18 H7          5.0754   -1.9820    6.1074 H         1 MOL         0.0484
+     19 H8          4.2921   -2.5888    7.5611 H         1 MOL         0.0484
+     20 H9          2.9113   -0.7989    6.4996 H         1 MOL         0.0509
+     21 H10         2.0493   -2.3586    6.4481 H         1 MOL         0.0509
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7   10 2
+     9    7   11 1
+    10    8    9 1
+    11    9   11 1
+    12    1   12 1
+    13    2   13 1
+    14    3   14 1
+    15    4   15 1
+    16    5   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
diff --git a/mol2files_sybyl/mobley_3976574.mol2 b/tripos_mol2/mobley_3976574.mol2
old mode 100755
new mode 100644
similarity index 86%
rename from mol2files_sybyl/mobley_3976574.mol2
rename to tripos_mol2/mobley_3976574.mol2
index 1a03386b..394f2ecf
--- a/mol2files_sybyl/mobley_3976574.mol2
+++ b/tripos_mol2/mobley_3976574.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1036
-      2 C2         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1189
-      3 C3         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1072
-      4 C4         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0580
-      5 C5         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0688
-      6 C6         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0839
-      7 C7         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0821
-      8 C8         -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0212
-      9 C9         -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0269
-     10 C10        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0285
-     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0216
-     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0203
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2012
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2026
-     15 Cl1         0.5873    0.1498   -0.1892 Cl        1 MOL        -0.0743
-     16 Cl2        -7.5646   -1.5539    2.5157 Cl        1 MOL        -0.0213
-     17 Cl3        -3.7251   -6.0323    0.3860 Cl        1 MOL        -0.0207
-     18 Cl4        -8.5730   -4.5509    2.4000 Cl        1 MOL        -0.0287
-     19 Cl5        -6.6456   -6.7988    1.3317 Cl        1 MOL        -0.0298
-     20 H1         -3.8085    1.1959    1.5876 H         1 MOL         0.1642
-     21 H2         -1.5313    1.7756    0.8483 H         1 MOL         0.1587
-     22 H3         -0.7767   -2.3637   -0.0989 H         1 MOL         0.1741
+      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1030
+      2 C2         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1188
+      3 C3         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1075
+      4 C4         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0573
+      5 C5         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0700
+      6 C6         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0850
+      7 C7         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0826
+      8 C8         -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0208
+      9 C9         -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0278
+     10 C10        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0295
+     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0211
+     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0199
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2024
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2037
+     15 Cl1         0.5873    0.1498   -0.1892 Cl        1 MOL        -0.0739
+     16 Cl2        -7.5646   -1.5539    2.5157 Cl        1 MOL        -0.0224
+     17 Cl3        -3.7251   -6.0323    0.3860 Cl        1 MOL        -0.0210
+     18 Cl4        -8.5730   -4.5509    2.4000 Cl        1 MOL        -0.0288
+     19 Cl5        -6.6456   -6.7988    1.3317 Cl        1 MOL        -0.0294
+     20 H1         -3.8085    1.1959    1.5876 H         1 MOL         0.1644
+     21 H2         -1.5313    1.7756    0.8483 H         1 MOL         0.1586
+     22 H3         -0.7767   -2.3637   -0.0989 H         1 MOL         0.1737
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    4 ar
diff --git a/tripos_mol2/mobley_3980099.mol2 b/tripos_mol2/mobley_3980099.mol2
new file mode 100644
index 00000000..d342e609
--- /dev/null
+++ b/tripos_mol2/mobley_3980099.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,2,3-trichlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1135
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1184
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1184
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0236
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0236
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0172
+      7 Cl1        -0.6056    0.2467    2.7198 Cl        1 MOL        -0.0625
+      8 Cl2         4.1990   -2.4069    2.8268 Cl        1 MOL        -0.0625
+      9 Cl3         1.7464   -1.1050    4.4130 Cl        1 MOL        -0.0448
+     10 H1          1.9184   -1.0198   -1.1979 H         1 MOL         0.1466
+     11 H2          0.0084   -0.0042   -0.0173 H         1 MOL         0.1546
+     12 H3          3.7535   -2.0727    0.0662 H         1 MOL         0.1546
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
diff --git a/mol2files_sybyl/mobley_3982371.mol2 b/tripos_mol2/mobley_3982371.mol2
similarity index 52%
rename from mol2files_sybyl/mobley_3982371.mol2
rename to tripos_mol2/mobley_3982371.mol2
index 470a8444..511a6e55 100644
--- a/mol2files_sybyl/mobley_3982371.mol2
+++ b/tripos_mol2/mobley_3982371.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-methyl_acetate
+methyl acetate
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.6376   -0.5840   -1.2367 C.2       1 MOL         0.6276
-      2 C2         -0.9373   -0.5552    0.0879 C.3       1 MOL        -0.1453
-      3 C3         -2.5912    0.8103   -2.8891 C.3       1 MOL         0.1300
-      4 O1         -1.9037   -1.6095   -1.8489 O.2       1 MOL        -0.5406
-      5 O2         -1.9187    0.6904   -1.6316 O.3       1 MOL        -0.4455
-      6 H1         -1.5858   -0.1000    0.8405 H         1 MOL         0.0749
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0749
-      8 H3         -0.7073   -1.5785    0.3989 H         1 MOL         0.0749
-      9 H4         -1.8629    0.7407   -3.7008 H         1 MOL         0.0497
-     10 H5         -3.1128    1.7697   -2.9344 H         1 MOL         0.0497
-     11 H6         -3.3166   -0.0013   -2.9831 H         1 MOL         0.0497
+      1 C1         -1.6376   -0.5840   -1.2367 C.2       1 MOL         0.6314
+      2 C2         -0.9373   -0.5552    0.0879 C.3       1 MOL        -0.1503
+      3 C3         -2.5912    0.8103   -2.8891 C.3       1 MOL         0.1266
+      4 O1         -1.9037   -1.6095   -1.8489 O.2       1 MOL        -0.5388
+      5 O2         -1.9187    0.6904   -1.6316 O.3       1 MOL        -0.4469
+      6 H1          0.1431   -0.4965   -0.0649 H         1 MOL         0.0759
+      7 H2         -1.1972   -1.4466    0.6644 H         1 MOL         0.0759
+      8 H3         -1.2585    0.3273    0.6488 H         1 MOL         0.0759
+      9 H4         -2.7677    1.8659   -3.1096 H         1 MOL         0.0500
+     10 H5         -3.5415    0.2719   -2.8480 H         1 MOL         0.0500
+     11 H6         -1.9629    0.3771   -3.6710 H         1 MOL         0.0500
 @<TRIPOS>BOND
      1    1    2 1
      2    1    4 2
diff --git a/mol2files_sybyl/mobley_3999471.mol2 b/tripos_mol2/mobley_3999471.mol2
similarity index 62%
rename from mol2files_sybyl/mobley_3999471.mol2
rename to tripos_mol2/mobley_3999471.mol2
index 0b2dff9f..f43943bd 100644
--- a/mol2files_sybyl/mobley_3999471.mol2
+++ b/tripos_mol2/mobley_3999471.mol2
@@ -1,18 +1,18 @@
 @<TRIPOS>MOLECULE
-11_dichloroethane
+1,1-dichloroethane
     8     7     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.4712    0.6837    0.7145 C.3       1 MOL        -0.1100
-      2 C2         -0.0877    0.3252    2.1389 C.3       1 MOL         0.1596
-      3 Cl1        -0.8870    1.4225    3.2882 Cl        1 MOL        -0.1639
-      4 Cl2         1.6769    0.4133    2.3441 Cl        1 MOL        -0.1639
-      5 H1         -0.1656    1.7038    0.4555 H         1 MOL         0.0614
-      6 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0614
-      7 H3         -1.5551    0.6111    0.5727 H         1 MOL         0.0614
-      8 H4         -0.4016   -0.6948    2.3770 H         1 MOL         0.0940
+      1 C1         -0.4712    0.6837    0.7145 C.3       1 MOL        -0.1125
+      2 C2         -0.0877    0.3252    2.1389 C.3       1 MOL         0.1563
+      3 Cl1        -0.8870    1.4225    3.2882 Cl        1 MOL        -0.1622
+      4 Cl2         1.6769    0.4133    2.3441 Cl        1 MOL        -0.1622
+      5 H1         -0.1652    1.7036    0.4553 H         1 MOL         0.0622
+      6 H2         -0.0003   -0.0003    0.0000 H         1 MOL         0.0622
+      7 H3         -1.5552    0.6115    0.5728 H         1 MOL         0.0622
+      8 H4         -0.4016   -0.6948    2.3770 H         1 MOL         0.0939
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_4013838.mol2 b/tripos_mol2/mobley_4013838.mol2
new file mode 100644
index 00000000..882118fc
--- /dev/null
+++ b/tripos_mol2/mobley_4013838.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+2,4-dimethylpentan-3-one
+   22    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1056   -0.0864    0.5492 C.2       1 MOL         0.5689
+      2 C2          2.2666    1.1698    0.2702 C.3       1 MOL        -0.0865
+      3 C3          0.0632    2.2925   -0.1867 C.3       1 MOL        -0.0865
+      4 C4         -2.0775   -1.3244    0.7161 C.3       1 MOL        -0.0865
+      5 C5         -0.2604   -2.1326   -0.8230 C.3       1 MOL        -0.0865
+      6 C6          0.8442    0.9854   -0.2503 C.3       1 MOL        -0.1635
+      7 C7         -0.9338   -0.9126   -0.2061 C.3       1 MOL        -0.1635
+      8 O1          0.3363   -0.2748    1.7444 O.2       1 MOL        -0.5271
+      9 H1          2.2736    1.5064    1.3129 H         1 MOL         0.0427
+     10 H2          2.8058    1.9116   -0.3281 H         1 MOL         0.0427
+     11 H3          2.8223    0.2270    0.2231 H         1 MOL         0.0427
+     12 H4         -0.0182    2.6531    0.8441 H         1 MOL         0.0427
+     13 H5          0.5561    3.0785   -0.7699 H         1 MOL         0.0427
+     14 H6         -0.9505    2.1610   -0.5787 H         1 MOL         0.0427
+     15 H7         -1.7095   -1.9546    1.5331 H         1 MOL         0.0427
+     16 H8         -2.5572   -0.4441    1.1565 H         1 MOL         0.0427
+     17 H9         -2.8439   -1.8939    0.1784 H         1 MOL         0.0427
+     18 H10         0.1708   -2.7803   -0.0516 H         1 MOL         0.0427
+     19 H11        -0.9773   -2.7226   -1.4031 H         1 MOL         0.0427
+     20 H12         0.5534   -1.8370   -1.4935 H         1 MOL         0.0427
+     21 H13         0.9089    0.6501   -1.2919 H         1 MOL         0.0596
+     22 H14        -1.3538   -0.2868   -1.0021 H         1 MOL         0.0596
+@<TRIPOS>BOND
+     1    1    6 1
+     2    1    7 1
+     3    1    8 2
+     4    2    6 1
+     5    3    6 1
+     6    4    7 1
+     7    5    7 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    7   22 1
diff --git a/tripos_mol2/mobley_4035953.mol2 b/tripos_mol2/mobley_4035953.mol2
new file mode 100644
index 00000000..7044d9bf
--- /dev/null
+++ b/tripos_mol2/mobley_4035953.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+o-cresol
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1610
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0976
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1011
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.2101
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0988
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1231
+      7 C7          3.9959   -2.2923    2.7570 C.3       1 MOL        -0.0451
+      8 O1          1.7429   -1.0900    4.0369 O.3       1 MOL        -0.5002
+      9 H1          1.9192   -1.0196   -1.1981 H         1 MOL         0.1333
+     10 H2          0.0007    0.0005   -0.0004 H         1 MOL         0.1307
+     11 H3          3.7577   -2.0735    0.0741 H         1 MOL         0.1340
+     12 H4         -0.0790   -0.0358    2.4741 H         1 MOL         0.1328
+     13 H5          4.7769   -1.5553    2.9782 H         1 MOL         0.0472
+     14 H6          3.6419   -2.7205    3.7031 H         1 MOL         0.0472
+     15 H7          4.4432   -3.1136    2.1830 H         1 MOL         0.0472
+     16 H8          0.9328   -0.6524    4.3420 H         1 MOL         0.4184
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
diff --git a/tripos_mol2/mobley_4039055.mol2 b/tripos_mol2/mobley_4039055.mol2
new file mode 100644
index 00000000..d42aac15
--- /dev/null
+++ b/tripos_mol2/mobley_4039055.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+5-bromo-1H-pyrimidine-2,4-dione
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7469    1.3015   -0.1109 C.2       1 MOL         0.0811
+      2 C2         -0.2265    0.9655    0.7428 C.2       1 MOL        -0.2459
+      3 C3         -0.8159   -0.4016    0.6527 C.2       1 MOL         0.7278
+      4 C4          0.7469   -0.8471   -1.2308 C.2       1 MOL         0.8032
+      5 N1          1.2243    0.4429   -1.0629 N.am      1 MOL        -0.4653
+      6 N2         -0.2702   -1.2046   -0.3427 N.am      1 MOL        -0.5835
+      7 O1         -1.7123   -0.7774    1.4035 O.2       1 MOL        -0.5809
+      8 O2          1.1809   -1.6156   -2.0894 O.2       1 MOL        -0.6262
+      9 Br1        -0.8740    2.1363    2.0377 Br        1 MOL        -0.0029
+     10 H1          1.2195    2.2773   -0.1039 H         1 MOL         0.1742
+     11 H2          1.9647    0.7762   -1.6732 H         1 MOL         0.3599
+     12 H3         -0.6471   -2.1440   -0.4327 H         1 MOL         0.3584
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    3 1
+     4    2    9 1
+     5    3    6 am
+     6    3    7 2
+     7    4    5 am
+     8    4    6 am
+     9    4    8 2
+    10    1   10 1
+    11    5   11 1
+    12    6   12 1
diff --git a/mol2files_sybyl/mobley_4043951.mol2 b/tripos_mol2/mobley_4043951.mol2
similarity index 73%
rename from mol2files_sybyl/mobley_4043951.mol2
rename to tripos_mol2/mobley_4043951.mol2
index 010c2db8..251b3dbc 100644
--- a/mol2files_sybyl/mobley_4043951.mol2
+++ b/tripos_mol2/mobley_4043951.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-pent_1_ene
+pent-1-ene
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.7313   -0.6922    0.4155 C.2       1 MOL        -0.2258
-      2 C2          1.0744   -1.7916   -0.2651 C.2       1 MOL        -0.1636
-      3 C3         -0.5140   -3.6833   -3.2192 C.3       1 MOL        -0.0904
-      4 C4          0.6555   -2.0678   -1.6788 C.3       1 MOL        -0.0485
-      5 C5         -0.1112   -3.3865   -1.7831 C.3       1 MOL        -0.0744
-      6 H1          1.0566   -0.5325    1.4376 H         1 MOL         0.1105
-      7 H2          0.1149    0.0703   -0.0478 H         1 MOL         0.1105
-      8 H3          1.7029   -2.5318    0.2234 H         1 MOL         0.1167
-      9 H4         -1.1621   -2.8953   -3.6159 H         1 MOL         0.0324
-     10 H5         -1.0603   -4.6304   -3.2714 H         1 MOL         0.0324
-     11 H6          0.3662   -3.7627   -3.8651 H         1 MOL         0.0324
-     12 H7          0.0365   -1.2497   -2.0672 H         1 MOL         0.0449
-     13 H8          1.5547   -2.1103   -2.3050 H         1 MOL         0.0449
-     14 H9         -1.0123   -3.3474   -1.1589 H         1 MOL         0.0389
-     15 H10         0.5051   -4.2120   -1.4065 H         1 MOL         0.0389
+      1 C1          0.7313   -0.6922    0.4155 C.2       1 MOL        -0.2253
+      2 C2          1.0744   -1.7916   -0.2651 C.2       1 MOL        -0.1611
+      3 C3         -0.5140   -3.6833   -3.2192 C.3       1 MOL        -0.0936
+      4 C4          0.6555   -2.0678   -1.6788 C.3       1 MOL        -0.0524
+      5 C5         -0.1112   -3.3865   -1.7831 C.3       1 MOL        -0.0750
+      6 H1          1.0566   -0.5325    1.4376 H         1 MOL         0.1097
+      7 H2          0.1149    0.0703   -0.0478 H         1 MOL         0.1097
+      8 H3          1.7029   -2.5318    0.2234 H         1 MOL         0.1187
+      9 H4          0.3639   -3.7296   -3.8715 H         1 MOL         0.0333
+     10 H5         -1.1766   -2.8982   -3.5968 H         1 MOL         0.0333
+     11 H6         -1.0448   -4.6382   -3.2883 H         1 MOL         0.0333
+     12 H7          0.0365   -1.2497   -2.0672 H         1 MOL         0.0448
+     13 H8          1.5547   -2.1103   -2.3050 H         1 MOL         0.0448
+     14 H9         -1.0123   -3.3474   -1.1589 H         1 MOL         0.0400
+     15 H10         0.5051   -4.2120   -1.4065 H         1 MOL         0.0400
 @<TRIPOS>BOND
      1    1    2 2
      2    2    4 1
diff --git a/mol2files_sybyl/mobley_4043987.mol2 b/tripos_mol2/mobley_4043987.mol2
similarity index 52%
rename from mol2files_sybyl/mobley_4043987.mol2
rename to tripos_mol2/mobley_4043987.mol2
index 40d85aba..e666b541 100644
--- a/mol2files_sybyl/mobley_4043987.mol2
+++ b/tripos_mol2/mobley_4043987.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-2_methylhexane
+2-methylhexane
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.5128    0.6356   -0.8556 C.3       1 MOL        -0.0896
-      2 C2         -5.4964   -0.0477    0.9782 C.3       1 MOL        -0.0869
-      3 C3         -4.2262    0.1997    3.1198 C.3       1 MOL        -0.0869
-      4 C4         -1.5837    1.5479   -0.2789 C.3       1 MOL        -0.0778
-      5 C5         -2.6296    0.7568    0.5083 C.3       1 MOL        -0.0764
-      6 C6         -3.6835    1.6862    1.1179 C.3       1 MOL        -0.0726
-      7 C7         -4.7797    0.9408    1.9017 C.3       1 MOL        -0.0664
-      8 H1          0.2230    1.2216   -1.4147 H         1 MOL         0.0313
-      9 H2          0.0138    0.0979   -0.0610 H         1 MOL         0.0313
-     10 H3         -0.9500   -0.1007   -1.5376 H         1 MOL         0.0313
-     11 H4         -4.8060   -0.8081    0.5975 H         1 MOL         0.0320
-     12 H5         -6.3060   -0.5598    1.5089 H         1 MOL         0.0320
-     13 H6         -5.9374    0.4706    0.1201 H         1 MOL         0.0320
-     14 H7         -3.4291   -0.4949    2.8337 H         1 MOL         0.0320
-     15 H8         -5.0150   -0.3773    3.6147 H         1 MOL         0.0320
-     16 H9         -3.8232    0.8961    3.8610 H         1 MOL         0.0320
-     17 H10        -2.0684    2.0951   -1.0958 H         1 MOL         0.0370
-     18 H11        -1.1094    2.2907    0.3729 H         1 MOL         0.0370
-     19 H12        -3.1073    0.0337   -0.1618 H         1 MOL         0.0386
-     20 H13        -2.1358    0.1876    1.3050 H         1 MOL         0.0386
-     21 H14        -3.1816    2.3892    1.7954 H         1 MOL         0.0379
-     22 H15        -4.1406    2.2891    0.3227 H         1 MOL         0.0379
-     23 H16        -5.5208    1.6708    2.2515 H         1 MOL         0.0437
+      1 C1         -0.5128    0.6356   -0.8556 C.3       1 MOL        -0.0916
+      2 C2         -4.1494    0.1528    3.0528 C.3       1 MOL        -0.0906
+      3 C3         -5.8514    1.8847    2.4493 C.3       1 MOL        -0.0906
+      4 C4         -1.5837    1.5479   -0.2789 C.3       1 MOL        -0.0805
+      5 C5         -2.6296    0.7568    0.5083 C.3       1 MOL        -0.0795
+      6 C6         -3.6835    1.6862    1.1179 C.3       1 MOL        -0.0738
+      7 C7         -4.7797    0.9408    1.9017 C.3       1 MOL        -0.0675
+      8 H1         -0.0168    0.0799   -0.0541 H         1 MOL         0.0325
+      9 H2         -0.9477   -0.0881   -1.5521 H         1 MOL         0.0325
+     10 H3          0.2483    1.2128   -1.3904 H         1 MOL         0.0325
+     11 H4         -3.6456    0.8189    3.7615 H         1 MOL         0.0331
+     12 H5         -4.9107   -0.4123    3.6010 H         1 MOL         0.0331
+     13 H6         -3.4112   -0.5633    2.6763 H         1 MOL         0.0331
+     14 H7         -5.4179    2.6262    3.1290 H         1 MOL         0.0331
+     15 H8         -6.6152    1.3263    3.0015 H         1 MOL         0.0331
+     16 H9         -6.3628    2.4182    1.6425 H         1 MOL         0.0331
+     17 H10        -2.0684    2.0951   -1.0958 H         1 MOL         0.0374
+     18 H11        -1.1094    2.2907    0.3729 H         1 MOL         0.0374
+     19 H12        -3.1073    0.0337   -0.1618 H         1 MOL         0.0399
+     20 H13        -2.1358    0.1876    1.3050 H         1 MOL         0.0399
+     21 H14        -3.1816    2.3892    1.7954 H         1 MOL         0.0391
+     22 H15        -4.1406    2.2891    0.3227 H         1 MOL         0.0391
+     23 H16        -5.2661    0.2220    1.2298 H         1 MOL         0.0454
 @<TRIPOS>BOND
      1    1    4 1
      2    2    7 1
diff --git a/tripos_mol2/mobley_4059279.mol2 b/tripos_mol2/mobley_4059279.mol2
new file mode 100644
index 00000000..79ca34fa
--- /dev/null
+++ b/tripos_mol2/mobley_4059279.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+1,4-dimethylpiperazine
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9733   -0.4226   -0.2775 C.3       1 MOL         0.1683
+      2 C2          0.7469   -1.4824   -1.3611 C.3       1 MOL         0.1683
+      3 C3          2.8769   -1.6606    0.5350 C.3       1 MOL         0.1683
+      4 C4          2.6493   -2.7208   -0.5481 C.3       1 MOL         0.1683
+      5 C5          1.8318    0.0009    1.9360 C.3       1 MOL         0.1589
+      6 C6          1.7938   -3.1419   -2.7630 C.3       1 MOL         0.1589
+      7 N1          1.6130   -1.0119    0.9052 N.3       1 MOL        -0.7345
+      8 N2          2.0113   -2.1302   -1.7310 N.3       1 MOL        -0.7345
+      9 H1          1.5814    0.3970   -0.6843 H         1 MOL         0.0362
+     10 H2          0.0001    0.0003   -0.0003 H         1 MOL         0.0362
+     11 H3          0.0163   -2.2224   -1.0069 H         1 MOL         0.0362
+     12 H4          0.3122   -0.9898   -2.2394 H         1 MOL         0.0362
+     13 H5          3.3116   -2.1531    1.4133 H         1 MOL         0.0362
+     14 H6          3.6077   -0.9212    0.1801 H         1 MOL         0.0362
+     15 H7          3.6222   -3.1448   -0.8248 H         1 MOL         0.0362
+     16 H8          2.0399   -3.5394   -0.1414 H         1 MOL         0.0362
+     17 H9          2.3081   -0.4499    2.8105 H         1 MOL         0.0314
+     18 H10         0.8787    0.4408    2.2419 H         1 MOL         0.0314
+     19 H11         2.4780    0.7957    1.5538 H         1 MOL         0.0314
+     20 H12         2.7417   -3.6166   -3.0296 H         1 MOL         0.0314
+     21 H13         1.3662   -2.6826   -3.6584 H         1 MOL         0.0314
+     22 H14         1.1053   -3.9099   -2.4003 H         1 MOL         0.0314
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    7 1
+     3    2    8 1
+     4    3    4 1
+     5    3    7 1
+     6    4    8 1
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    1   10 1
+    11    2   11 1
+    12    2   12 1
+    13    3   13 1
+    14    3   14 1
+    15    4   15 1
+    16    4   16 1
+    17    5   17 1
+    18    5   18 1
+    19    5   19 1
+    20    6   20 1
+    21    6   21 1
+    22    6   22 1
diff --git a/mol2files_sybyl/mobley_4149784.mol2 b/tripos_mol2/mobley_4149784.mol2
old mode 100755
new mode 100644
similarity index 87%
rename from mol2files_sybyl/mobley_4149784.mol2
rename to tripos_mol2/mobley_4149784.mol2
index e25ea426..5e183138
--- a/mol2files_sybyl/mobley_4149784.mol2
+++ b/tripos_mol2/mobley_4149784.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1086
-      2 C2         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1071
-      3 C3         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1217
-      4 C4         -6.1071   -5.1433    1.4010 C.ar      1 MOL        -0.1218
-      5 C5         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1128
-      6 C6         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1126
-      7 C7         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0624
-      8 C8         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0623
-      9 C9         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0731
-     10 C10        -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0715
-     11 C11        -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0188
-     12 C12        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0185
+      1 C1         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1083
+      2 C2         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1082
+      3 C3         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1213
+      4 C4         -6.1071   -5.1433    1.4010 C.ar      1 MOL        -0.1213
+      5 C5         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1124
+      6 C6         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1124
+      7 C7         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0626
+      8 C8         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0626
+      9 C9         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0713
+     10 C10        -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0713
+     11 C11        -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0192
+     12 C12        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0192
      13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2181
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2197
-     15 Cl1         0.5870    0.1500   -0.1905 Cl        1 MOL        -0.0792
-     16 Cl2        -8.5523   -4.5533    2.3917 Cl        1 MOL        -0.0788
-     17 H1         -3.8082    1.1960    1.5880 H         1 MOL         0.1604
-     18 H2         -4.1573   -5.5992    0.6135 H         1 MOL         0.1613
-     19 H3         -1.5313    1.7755    0.8477 H         1 MOL         0.1559
-     20 H4         -6.4345   -6.1787    1.3528 H         1 MOL         0.1556
-     21 H5         -0.7764   -2.3634   -0.0990 H         1 MOL         0.1701
-     22 H6         -7.1890   -2.0400    2.3004 H         1 MOL         0.1705
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2181
+     15 Cl1         0.5870    0.1500   -0.1905 Cl        1 MOL        -0.0803
+     16 Cl2        -8.5523   -4.5533    2.3917 Cl        1 MOL        -0.0803
+     17 H1         -3.8082    1.1960    1.5880 H         1 MOL         0.1612
+     18 H2         -4.1573   -5.5992    0.6135 H         1 MOL         0.1612
+     19 H3         -1.5313    1.7755    0.8477 H         1 MOL         0.1558
+     20 H4         -6.4345   -6.1787    1.3528 H         1 MOL         0.1558
+     21 H5         -0.7764   -2.3634   -0.0990 H         1 MOL         0.1702
+     22 H6         -7.1890   -2.0400    2.3004 H         1 MOL         0.1702
 @<TRIPOS>BOND
      1    1    3 ar
      2    1    7 ar
diff --git a/tripos_mol2/mobley_4177472.mol2 b/tripos_mol2/mobley_4177472.mol2
new file mode 100644
index 00000000..31d9c216
--- /dev/null
+++ b/tripos_mol2/mobley_4177472.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+2,3,4-trimethylpentane
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0432    0.6217   -2.0925 C.3       1 MOL        -0.0906
+      2 C2          2.0954    1.3330   -0.8468 C.3       1 MOL        -0.0906
+      3 C3         -0.2622   -2.2956    0.2409 C.3       1 MOL        -0.0906
+      4 C4         -1.6067   -0.9796    1.8672 C.3       1 MOL        -0.0906
+      5 C5         -0.4691    1.5805    0.8462 C.3       1 MOL        -0.0918
+      6 C6          0.9437    0.3198   -0.8916 C.3       1 MOL        -0.0636
+      7 C7         -0.8811   -0.9188    0.5146 C.3       1 MOL        -0.0636
+      8 C8          0.1743    0.2355    0.4654 C.3       1 MOL        -0.0514
+      9 H1         -0.4695    1.5824   -1.9834 H         1 MOL         0.0330
+     10 H2          0.6362    0.6682   -3.0129 H         1 MOL         0.0330
+     11 H3         -0.7121   -0.1561   -2.2347 H         1 MOL         0.0330
+     12 H4          1.7196    2.3460   -0.6692 H         1 MOL         0.0330
+     13 H5          2.6790    1.3365   -1.7723 H         1 MOL         0.0330
+     14 H6          2.7844    1.0882   -0.0306 H         1 MOL         0.0330
+     15 H7          0.5122   -2.5309    0.9795 H         1 MOL         0.0330
+     16 H8         -1.0080   -3.0928    0.3077 H         1 MOL         0.0330
+     17 H9          0.1976   -2.3321   -0.7524 H         1 MOL         0.0330
+     18 H10        -0.9088   -1.1583    2.6903 H         1 MOL         0.0330
+     19 H11        -2.3628   -1.7717    1.8758 H         1 MOL         0.0330
+     20 H12        -2.1099   -0.0308    2.0842 H         1 MOL         0.0330
+     21 H13        -1.2369    1.8845    0.1299 H         1 MOL         0.0340
+     22 H14         0.2716    2.3861    0.8501 H         1 MOL         0.0340
+     23 H15        -0.9256    1.5391    1.8402 H         1 MOL         0.0340
+     24 H16         1.4199   -0.6511   -1.0720 H         1 MOL         0.0461
+     25 H17        -1.6451   -0.7382   -0.2516 H         1 MOL         0.0461
+     26 H18         0.9261    0.0165    1.2375 H         1 MOL         0.0430
+@<TRIPOS>BOND
+     1    1    6 1
+     2    2    6 1
+     3    3    7 1
+     4    4    7 1
+     5    5    8 1
+     6    6    8 1
+     7    7    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    3   17 1
+    17    4   18 1
+    18    4   19 1
+    19    4   20 1
+    20    5   21 1
+    21    5   22 1
+    22    5   23 1
+    23    6   24 1
+    24    7   25 1
+    25    8   26 1
diff --git a/tripos_mol2/mobley_4188615.mol2 b/tripos_mol2/mobley_4188615.mol2
new file mode 100644
index 00000000..d7e92766
--- /dev/null
+++ b/tripos_mol2/mobley_4188615.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+N,N-dimethylbenzamide
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.7436   -1.1582   -0.1617 C.ar      1 MOL        -0.1186
+      2 C2          0.6814   -0.5723    0.5268 C.ar      1 MOL        -0.1324
+      3 C3          2.8021   -1.7296    0.5446 C.ar      1 MOL        -0.1324
+      4 C4          0.6777   -0.5577    1.9216 C.ar      1 MOL        -0.1005
+      5 C5          2.7984   -1.7150    1.9393 C.ar      1 MOL        -0.1005
+      6 C6          1.7363   -1.1291    2.6279 C.ar      1 MOL        -0.1263
+      7 C7          1.7324   -1.1137    4.0821 C.2       1 MOL         0.6711
+      8 C8          1.1117   -2.2514    6.2273 C.3       1 MOL         0.0838
+      9 C9          0.5156   -3.3100    4.0772 C.3       1 MOL         0.0838
+     10 N1          1.1407   -2.1872    4.7728 N.am      1 MOL        -0.4827
+     11 O1          2.2712   -0.1457    4.6350 O.2       1 MOL        -0.5914
+     12 H1          1.7464   -1.1696   -1.2477 H         1 MOL         0.1338
+     13 H2         -0.1426   -0.1273   -0.0233 H         1 MOL         0.1365
+     14 H3          3.6290   -2.1861    0.0085 H         1 MOL         0.1365
+     15 H4         -0.1550   -0.0985    2.4481 H         1 MOL         0.1424
+     16 H5          3.6286   -2.1631    2.4793 H         1 MOL         0.1424
+     17 H6          0.2063   -1.7705    6.6066 H         1 MOL         0.0424
+     18 H7          1.9832   -1.7405    6.6456 H         1 MOL         0.0424
+     19 H8          1.1228   -3.2928    6.5600 H         1 MOL         0.0424
+     20 H9          1.2528   -4.0961    3.8943 H         1 MOL         0.0424
+     21 H10         0.1074   -2.9803    3.1179 H         1 MOL         0.0424
+     22 H11        -0.2972   -3.7231    4.6805 H         1 MOL         0.0424
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7   10 am
+     9    7   11 2
+    10    8   10 1
+    11    9   10 1
+    12    1   12 1
+    13    2   13 1
+    14    3   14 1
+    15    4   15 1
+    16    5   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22    9   22 1
diff --git a/tripos_mol2/mobley_4193752.mol2 b/tripos_mol2/mobley_4193752.mol2
new file mode 100644
index 00000000..84e40c2c
--- /dev/null
+++ b/tripos_mol2/mobley_4193752.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+nitrobenzene
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0886
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1396
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1396
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0675
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0675
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1753
+      7 N1          1.7559   -1.1004    4.0947 N.pl3     1 MOL         0.3117
+      8 O1          0.7765   -0.5792    4.6809 O.3       1 MOL        -0.2086
+      9 O2          2.6978   -1.6402    4.7239 O.2       1 MOL        -0.2086
+     10 H1          1.9180   -1.0212   -1.1979 H         1 MOL         0.1443
+     11 H2         -0.0007   -0.0005    0.0006 H         1 MOL         0.1482
+     12 H3          3.7604   -2.0780    0.0838 H         1 MOL         0.1482
+     13 H4         -0.0829   -0.0338    2.4679 H         1 MOL         0.1714
+     14 H5          3.6922   -2.1188    2.5516 H         1 MOL         0.1714
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 1
+     9    7    9 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
diff --git a/tripos_mol2/mobley_4218209.mol2 b/tripos_mol2/mobley_4218209.mol2
new file mode 100644
index 00000000..232c436f
--- /dev/null
+++ b/tripos_mol2/mobley_4218209.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+4-methoxyaniline
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1549
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1549
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1442
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1442
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0982
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0848
+      7 C7         -1.3130    0.6659    1.8137 C.3       1 MOL         0.1155
+      8 N1          4.0115   -2.2106   -0.0728 N.pl3     1 MOL        -0.8074
+      9 O1         -0.2887    0.0753    2.6122 O.3       1 MOL        -0.3279
+     10 H1          1.9083   -1.0142   -1.1990 H         1 MOL         0.1321
+     11 H2          3.6801   -2.1126    2.5736 H         1 MOL         0.1321
+     12 H3          0.0026   -0.0014   -0.0058 H         1 MOL         0.1417
+     13 H4          1.7720   -1.0982    3.7618 H         1 MOL         0.1417
+     14 H5         -2.0916    1.0746    2.4624 H         1 MOL         0.0419
+     15 H6         -1.7380   -0.0893    1.1477 H         1 MOL         0.0419
+     16 H7         -0.8787    1.4718    1.2174 H         1 MOL         0.0419
+     17 H8          4.0075   -2.2307   -1.0726 H         1 MOL         0.3810
+     18 H9          4.7240   -2.6749    0.4533 H         1 MOL         0.3810
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    8 1
+     8    6    9 1
+     9    7    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
diff --git a/tripos_mol2/mobley_4219614.mol2 b/tripos_mol2/mobley_4219614.mol2
new file mode 100644
index 00000000..e4448e2f
--- /dev/null
+++ b/tripos_mol2/mobley_4219614.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,2,3,4-tetrachlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1112
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1111
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0221
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0221
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0226
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0226
+      7 Cl1         4.2214   -2.3236   -0.3001 Cl        1 MOL        -0.0546
+      8 Cl2        -0.6076    0.2476    2.7161 Cl        1 MOL        -0.0546
+      9 Cl3         4.1770   -2.3967    2.8893 Cl        1 MOL        -0.0383
+     10 Cl4         1.7351   -1.0964    4.4146 Cl        1 MOL        -0.0383
+     11 H1          1.9001   -1.0122   -1.1994 H         1 MOL         0.1593
+     12 H2          0.0086   -0.0037   -0.0172 H         1 MOL         0.1593
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    3    7 1
+     6    4    6 ar
+     7    4    8 1
+     8    5    6 ar
+     9    5    9 1
+    10    6   10 1
+    11    1   11 1
+    12    2   12 1
diff --git a/tripos_mol2/mobley_4252724.mol2 b/tripos_mol2/mobley_4252724.mol2
new file mode 100644
index 00000000..0ba94f6d
--- /dev/null
+++ b/tripos_mol2/mobley_4252724.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+isobutylbenzene
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.3920    3.1789   -2.1108 C.ar      1 MOL        -0.1334
+      2 C2         -1.0199    2.9555   -1.9968 C.ar      1 MOL        -0.1292
+      3 C3         -3.2117    3.0728   -0.9871 C.ar      1 MOL        -0.1292
+      4 C4         -0.4675    2.6259   -0.7591 C.ar      1 MOL        -0.1279
+      5 C5         -2.6592    2.7431    0.2505 C.ar      1 MOL        -0.1279
+      6 C6         -1.2871    2.5197    0.3646 C.ar      1 MOL        -0.0749
+      7 C7          0.1917   -0.1014    0.9400 C.3       1 MOL        -0.0921
+      8 C8         -0.0721    0.3940    3.3790 C.3       1 MOL        -0.0921
+      9 C9         -0.6900    2.1628    1.7040 C.3       1 MOL        -0.0337
+     10 C10        -0.6434    0.6475    1.9816 C.3       1 MOL        -0.0631
+     11 H1         -2.8218    3.4369   -3.0743 H         1 MOL         0.1294
+     12 H2         -0.3814    3.0392   -2.8713 H         1 MOL         0.1302
+     13 H3         -4.2798    3.2477   -1.0753 H         1 MOL         0.1302
+     14 H4          0.6027    2.4534   -0.6797 H         1 MOL         0.1305
+     15 H5         -3.3056    2.6625    1.1205 H         1 MOL         0.1305
+     16 H6          1.2232    0.2664    0.9185 H         1 MOL         0.0348
+     17 H7         -0.2307    0.0093   -0.0635 H         1 MOL         0.0348
+     18 H8          0.2207   -1.1732    1.1646 H         1 MOL         0.0348
+     19 H9          0.9483    0.7835    3.4589 H         1 MOL         0.0348
+     20 H10        -0.6808    0.8772    4.1511 H         1 MOL         0.0348
+     21 H11        -0.0367   -0.6787    3.5963 H         1 MOL         0.0348
+     22 H12         0.3182    2.5893    1.7889 H         1 MOL         0.0473
+     23 H13        -1.2868    2.6637    2.4783 H         1 MOL         0.0473
+     24 H14        -1.6618    0.2391    1.9586 H         1 MOL         0.0493
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    9 1
+     8    7   10 1
+     9    8   10 1
+    10    9   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    5   15 1
+    16    7   16 1
+    17    7   17 1
+    18    7   18 1
+    19    8   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
diff --git a/tripos_mol2/mobley_4287564.mol2 b/tripos_mol2/mobley_4287564.mol2
new file mode 100644
index 00000000..4c9c5897
--- /dev/null
+++ b/tripos_mol2/mobley_4287564.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+2-methylpyridine
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0908
+      2 C2          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2537
+      3 C3          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2499
+      4 C4         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3997
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4126
+      6 C6          0.9810   -2.1301    4.7574 C.3       1 MOL        -0.1502
+      7 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6684
+      8 H1          2.0859    0.6359    1.2097 H         1 MOL         0.1364
+      9 H2          0.0002   -0.0003   -0.0003 H         1 MOL         0.1427
+     10 H3          2.5545   -0.3569    3.4396 H         1 MOL         0.1410
+     11 H4         -1.5509   -1.6291    1.0922 H         1 MOL         0.0204
+     12 H5          0.5463   -1.5091    5.5497 H         1 MOL         0.0534
+     13 H6          0.5436   -3.1345    4.8221 H         1 MOL         0.0534
+     14 H7          2.0562   -2.2383    4.9495 H         1 MOL         0.0534
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    7 ar
+     6    5    6 1
+     7    5    7 ar
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
diff --git a/tripos_mol2/mobley_4291494.mol2 b/tripos_mol2/mobley_4291494.mol2
new file mode 100644
index 00000000..dc071be9
--- /dev/null
+++ b/tripos_mol2/mobley_4291494.mol2
@@ -0,0 +1,30 @@
+@<TRIPOS>MOLECULE
+2-chloropyridine
+   11    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0866
+      2 C2          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2472
+      3 C3          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2353
+      4 C4         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.4078
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4891
+      6 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6549
+      7 Cl1         0.9732   -2.2488    4.9527 Cl        1 MOL        -0.1514
+      8 H1          2.0857    0.6366    1.2103 H         1 MOL         0.1431
+      9 H2         -0.0002    0.0006    0.0001 H         1 MOL         0.1489
+     10 H3          2.5552   -0.3545    3.4378 H         1 MOL         0.1572
+     11 H4         -1.5510   -1.6287    1.0921 H         1 MOL         0.0292
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
diff --git a/tripos_mol2/mobley_430089.mol2 b/tripos_mol2/mobley_430089.mol2
new file mode 100644
index 00000000..951b4e11
--- /dev/null
+++ b/tripos_mol2/mobley_430089.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+pent-1-yne
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.9579   -1.9542    1.2108 C.1       1 MOL        -0.1631
+      2 C2          0.9842   -1.4120    0.7644 C.1       1 MOL        -0.1382
+      3 C3         -1.1353    1.3803   -0.7537 C.3       1 MOL        -0.0946
+      4 C4         -0.2097   -0.7519    0.2191 C.3       1 MOL        -0.0033
+      5 C5          0.1020    0.6784   -0.2171 C.3       1 MOL        -0.0772
+      6 H1          2.8218   -2.4348    1.6066 H         1 MOL         0.1635
+      7 H2         -1.9313    1.4013   -0.0025 H         1 MOL         0.0348
+      8 H3         -0.8969    2.4135   -1.0250 H         1 MOL         0.0348
+      9 H4         -1.5175    0.8744   -1.6461 H         1 MOL         0.0348
+     10 H5         -0.5873   -1.3269   -0.6344 H         1 MOL         0.0580
+     11 H6         -1.0018   -0.7448    0.9771 H         1 MOL         0.0580
+     12 H7          0.8782    0.6746   -0.9923 H         1 MOL         0.0462
+     13 H8          0.5026    1.2509    0.6287 H         1 MOL         0.0462
+@<TRIPOS>BOND
+     1    1    2 3
+     2    2    4 1
+     3    3    5 1
+     4    4    5 1
+     5    1    6 1
+     6    3    7 1
+     7    3    8 1
+     8    3    9 1
+     9    4   10 1
+    10    4   11 1
+    11    5   12 1
+    12    5   13 1
diff --git a/tripos_mol2/mobley_4305650.mol2 b/tripos_mol2/mobley_4305650.mol2
new file mode 100644
index 00000000..1e98c4fe
--- /dev/null
+++ b/tripos_mol2/mobley_4305650.mol2
@@ -0,0 +1,25 @@
+@<TRIPOS>MOLECULE
+propanenitrile
+    9     8     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.0234   -1.2467    2.3255 C.1       1 MOL         0.2094
+      2 C2          0.6419   -0.7484    0.4847 C.3       1 MOL        -0.0942
+      3 C3          1.1888   -0.1853    1.7565 C.3       1 MOL        -0.0233
+      4 N1          2.6856   -2.0831    2.7823 N.1       1 MOL        -0.3763
+      5 H1          1.4417   -1.0234   -0.2129 H         1 MOL         0.0466
+      6 H2          0.0767   -1.6647    0.7040 H         1 MOL         0.0466
+      7 H3         -0.0511   -0.0515   -0.0012 H         1 MOL         0.0466
+      8 H4          0.3742    0.0817    2.4366 H         1 MOL         0.0723
+      9 H5          1.7795    0.7130    1.5529 H         1 MOL         0.0723
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    4 3
+     3    2    3 1
+     4    2    5 1
+     5    2    6 1
+     6    2    7 1
+     7    3    8 1
+     8    3    9 1
diff --git a/tripos_mol2/mobley_4338603.mol2 b/tripos_mol2/mobley_4338603.mol2
new file mode 100644
index 00000000..3e3f4f8c
--- /dev/null
+++ b/tripos_mol2/mobley_4338603.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+6-chloro-1H-pyrimidine-2,4-dione
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.7215    0.6822    0.9951 C.2       1 MOL        -0.2999
+      2 C2         -0.0326    1.3123    0.0418 C.2       1 MOL         0.1898
+      3 C3         -0.7260   -0.8010    1.0047 C.2       1 MOL         0.7135
+      4 C4          0.7315   -0.7289   -1.0081 C.2       1 MOL         0.8111
+      5 N1          0.6703    0.6550   -0.9274 N.am      1 MOL        -0.4733
+      6 N2          0.0109   -1.3958   -0.0117 N.am      1 MOL        -0.5850
+      7 O1         -1.3471   -1.4209    1.8632 O.2       1 MOL        -0.5955
+      8 O2          1.3652   -1.3220   -1.8814 O.2       1 MOL        -0.6261
+      9 Cl1         0.0493    3.0191   -0.0762 Cl        1 MOL        -0.0536
+     10 H1         -1.2802    1.2025    1.7641 H         1 MOL         0.1948
+     11 H2          1.1653    1.2145   -1.6153 H         1 MOL         0.3658
+     12 H3          0.0282   -2.4114   -0.0334 H         1 MOL         0.3584
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    5 1
+     4    2    9 1
+     5    3    6 am
+     6    3    7 2
+     7    4    5 am
+     8    4    6 am
+     9    4    8 2
+    10    1   10 1
+    11    5   11 1
+    12    6   12 1
diff --git a/tripos_mol2/mobley_4364398.mol2 b/tripos_mol2/mobley_4364398.mol2
new file mode 100644
index 00000000..2e52aef2
--- /dev/null
+++ b/tripos_mol2/mobley_4364398.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+iodomethane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1099   -0.0900   -0.1201 C.3       1 MOL         0.0358
+      2 I1         -1.1366    0.9313    1.2449 I         1 MOL        -0.2432
+      3 H1          0.7691    0.6051   -0.6488 H         1 MOL         0.0691
+      4 H2          0.7395   -0.8226    0.3935 H         1 MOL         0.0691
+      5 H3         -0.4820   -0.6237   -0.8694 H         1 MOL         0.0691
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_4371692.mol2 b/tripos_mol2/mobley_4371692.mol2
new file mode 100644
index 00000000..7b0a6dff
--- /dev/null
+++ b/tripos_mol2/mobley_4371692.mol2
@@ -0,0 +1,64 @@
+@<TRIPOS>MOLECULE
+1-amino-4-hydroxy-anthracene-9,10-dione
+   27    29     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2904   -1.6865   -0.3516 C.ar      1 MOL        -0.1160
+      2 C2          0.9563   -0.4630    0.2256 C.ar      1 MOL        -0.1211
+      3 C3          2.5179   -2.2839   -0.0640 C.ar      1 MOL        -0.0882
+      4 C4          1.8484    0.1684    1.0928 C.ar      1 MOL        -0.0838
+      5 C5          7.7766   -1.5826    3.1822 C.ar      1 MOL        -0.1588
+      6 C6          7.4425   -0.3591    3.7594 C.ar      1 MOL        -0.1000
+      7 C7          3.4160   -1.6538    0.8057 C.ar      1 MOL        -0.1223
+      8 C8          3.0812   -0.4277    1.3842 C.ar      1 MOL        -0.1280
+      9 C9          5.6516   -1.6180    2.0237 C.ar      1 MOL        -0.1967
+     10 C10         5.3168   -0.3919    2.6022 C.ar      1 MOL        -0.1802
+     11 C11         6.8845   -2.2140    2.3149 C.ar      1 MOL         0.2112
+     12 C12         6.2150    0.2382    3.4720 C.ar      1 MOL         0.1532
+     13 C13         4.7134   -2.2938    1.1043 C.2       1 MOL         0.6013
+     14 C14         4.0194    0.2481    2.3036 C.2       1 MOL         0.6007
+     15 N1          7.2931   -3.4522    1.7683 N.pl3     1 MOL        -0.8462
+     16 O1          4.9722   -3.3687    0.5779 O.2       1 MOL        -0.5735
+     17 O2          3.7024    1.3229    2.7975 O.2       1 MOL        -0.5725
+     18 O3          5.9497    1.4347    4.0695 O.3       1 MOL        -0.5078
+     19 H1          0.5943   -2.1752   -1.0273 H         1 MOL         0.1408
+     20 H2          0.0003    0.0004   -0.0008 H         1 MOL         0.1404
+     21 H3          2.7524   -3.2380   -0.5285 H         1 MOL         0.1622
+     22 H4          1.5631    1.1221    1.5285 H         1 MOL         0.1609
+     23 H5          8.7374   -2.0343    3.4168 H         1 MOL         0.1419
+     24 H6          8.1448    0.1239    4.4339 H         1 MOL         0.1600
+     25 H7          8.2051   -3.7982    1.9808 H         1 MOL         0.4309
+     26 H8          6.7004   -3.9090    1.1076 H         1 MOL         0.4309
+     27 H9          5.0752    1.7559    3.8002 H         1 MOL         0.4607
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    7 ar
+     5    4    8 ar
+     6    5    6 ar
+     7    5   11 ar
+     8    6   12 ar
+     9    7    8 ar
+    10    7   13 1
+    11    8   14 1
+    12    9   10 ar
+    13    9   11 ar
+    14    9   13 1
+    15   10   12 ar
+    16   10   14 1
+    17   11   15 1
+    18   12   18 1
+    19   13   16 2
+    20   14   17 2
+    21    1   19 1
+    22    2   20 1
+    23    3   21 1
+    24    4   22 1
+    25    5   23 1
+    26    6   24 1
+    27   15   25 1
+    28   15   26 1
+    29   18   27 1
diff --git a/mol2files_sybyl/mobley_4375719.mol2 b/tripos_mol2/mobley_4375719.mol2
similarity index 72%
rename from mol2files_sybyl/mobley_4375719.mol2
rename to tripos_mol2/mobley_4375719.mol2
index 9e22637e..42df9537 100644
--- a/mol2files_sybyl/mobley_4375719.mol2
+++ b/tripos_mol2/mobley_4375719.mol2
@@ -1,39 +1,39 @@
 @<TRIPOS>MOLECULE
-n_nonane
+nonane
    29    28     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.5781   -1.9172   -1.3095 C.3       1 MOL        -0.0895
-      2 C2          6.5713   -5.1293    6.1895 C.3       1 MOL        -0.0895
-      3 C3          0.8597   -1.8772    0.1844 C.3       1 MOL        -0.0774
-      4 C4          5.3769   -4.2632    5.8226 C.3       1 MOL        -0.0774
-      5 C5          2.0367   -2.7584    0.6084 C.3       1 MOL        -0.0764
-      6 C6          5.0788   -4.3249    4.3248 C.3       1 MOL        -0.0764
-      7 C7          2.3336   -2.6942    2.1083 C.3       1 MOL        -0.0766
-      8 C8          3.8560   -3.4790    3.9661 C.3       1 MOL        -0.0766
-      9 C9          3.5368   -3.5671    2.4727 C.3       1 MOL        -0.0767
-     10 H1          0.4344   -2.9458   -1.6555 H         1 MOL         0.0314
-     11 H2         -0.3332   -1.3537   -1.5347 H         1 MOL         0.0314
-     12 H3          1.3940   -1.4687   -1.8838 H         1 MOL         0.0314
-     13 H4          6.7675   -5.0683    7.2644 H         1 MOL         0.0314
-     14 H5          7.4716   -4.8004    5.6606 H         1 MOL         0.0314
-     15 H6          6.3881   -6.1784    5.9365 H         1 MOL         0.0314
-     16 H7          1.0381   -0.8411    0.4945 H         1 MOL         0.0369
-     17 H8         -0.0369   -2.2172    0.7166 H         1 MOL         0.0369
-     18 H9          5.5796   -3.2275    6.1195 H         1 MOL         0.0369
-     19 H10         4.5014   -4.5985    6.3909 H         1 MOL         0.0369
-     20 H11         1.8051   -3.7946    0.3325 H         1 MOL         0.0376
-     21 H12         2.9315   -2.4734    0.0415 H         1 MOL         0.0376
-     22 H13         5.9502   -3.9690    3.7618 H         1 MOL         0.0376
-     23 H14         4.9054   -5.3663    4.0272 H         1 MOL         0.0376
-     24 H15         1.4539   -3.0278    2.6721 H         1 MOL         0.0385
-     25 H16         2.5384   -1.6599    2.4065 H         1 MOL         0.0385
-     26 H17         4.0389   -2.4331    4.2415 H         1 MOL         0.0385
-     27 H18         2.9904   -3.8196    4.5474 H         1 MOL         0.0385
-     28 H19         3.3298   -4.6098    2.2026 H         1 MOL         0.0382
-     29 H20         4.4104   -3.2491    1.8906 H         1 MOL         0.0382
+      1 C1          0.5781   -1.9172   -1.3095 C.3       1 MOL        -0.0922
+      2 C2          6.5713   -5.1293    6.1895 C.3       1 MOL        -0.0922
+      3 C3          0.8597   -1.8772    0.1844 C.3       1 MOL        -0.0802
+      4 C4          5.3769   -4.2632    5.8226 C.3       1 MOL        -0.0802
+      5 C5          2.0367   -2.7584    0.6084 C.3       1 MOL        -0.0790
+      6 C6          5.0788   -4.3249    4.3248 C.3       1 MOL        -0.0790
+      7 C7          2.3336   -2.6942    2.1083 C.3       1 MOL        -0.0785
+      8 C8          3.8560   -3.4790    3.9661 C.3       1 MOL        -0.0785
+      9 C9          3.5368   -3.5671    2.4727 C.3       1 MOL        -0.0789
+     10 H1          0.3957   -2.9420   -1.6483 H         1 MOL         0.0324
+     11 H2         -0.3109   -1.3211   -1.5398 H         1 MOL         0.0324
+     12 H3          1.4110   -1.5042   -1.8860 H         1 MOL         0.0324
+     13 H4          6.3883   -6.1689    5.9007 H         1 MOL         0.0324
+     14 H5          6.7578   -5.1040    7.2678 H         1 MOL         0.0324
+     15 H6          7.4760   -4.7883    5.6762 H         1 MOL         0.0324
+     16 H7          1.0381   -0.8411    0.4945 H         1 MOL         0.0380
+     17 H8         -0.0369   -2.2172    0.7166 H         1 MOL         0.0380
+     18 H9          5.5796   -3.2275    6.1195 H         1 MOL         0.0380
+     19 H10         4.5014   -4.5985    6.3909 H         1 MOL         0.0380
+     20 H11         1.8051   -3.7946    0.3325 H         1 MOL         0.0393
+     21 H12         2.9315   -2.4734    0.0415 H         1 MOL         0.0393
+     22 H13         5.9502   -3.9690    3.7618 H         1 MOL         0.0393
+     23 H14         4.9054   -5.3663    4.0272 H         1 MOL         0.0393
+     24 H15         1.4539   -3.0278    2.6721 H         1 MOL         0.0393
+     25 H16         2.5384   -1.6599    2.4065 H         1 MOL         0.0393
+     26 H17         4.0389   -2.4331    4.2415 H         1 MOL         0.0393
+     27 H18         2.9904   -3.8196    4.5474 H         1 MOL         0.0393
+     28 H19         3.3298   -4.6098    2.2026 H         1 MOL         0.0390
+     29 H20         4.4104   -3.2491    1.8906 H         1 MOL         0.0390
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_4395315.mol2 b/tripos_mol2/mobley_4395315.mol2
new file mode 100644
index 00000000..1a5a3298
--- /dev/null
+++ b/tripos_mol2/mobley_4395315.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+4-chloro-3-methyl-phenol
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1551
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0874
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.2125
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0259
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.1307
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0200
+      7 C7          1.7910   -1.1223    4.1696 C.3       1 MOL        -0.0609
+      8 O1          3.9730   -2.1906   -0.0496 O.3       1 MOL        -0.4942
+      9 Cl1        -0.5891    0.2307    2.7535 Cl        1 MOL        -0.0968
+     10 H1          1.9124   -1.0175   -1.1985 H         1 MOL         0.1543
+     11 H2          0.0073   -0.0044   -0.0158 H         1 MOL         0.1498
+     12 H3          3.6888   -2.1147    2.5602 H         1 MOL         0.1377
+     13 H4          2.2853   -0.2335    4.5774 H         1 MOL         0.0531
+     14 H5          0.7662   -1.1626    4.5579 H         1 MOL         0.0531
+     15 H6          2.3097   -2.0139    4.5420 H         1 MOL         0.0531
+     16 H7          4.6076   -2.5609    0.5845 H         1 MOL         0.4209
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    5 ar
+     6    4    6 ar
+     7    4    7 1
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
diff --git a/tripos_mol2/mobley_4434915.mol2 b/tripos_mol2/mobley_4434915.mol2
new file mode 100644
index 00000000..ae070dc5
--- /dev/null
+++ b/tripos_mol2/mobley_4434915.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+chloromethane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0830   -0.0659   -0.0904 C.3       1 MOL         0.0137
+      2 Cl1        -0.9700    0.7711    1.0556 Cl        1 MOL        -0.1890
+      3 H1          0.7012    0.6694   -0.6100 H         1 MOL         0.0584
+      4 H2          0.7190   -0.7662    0.4554 H         1 MOL         0.0584
+      5 H3         -0.5332   -0.6084   -0.8107 H         1 MOL         0.0584
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_4463913.mol2 b/tripos_mol2/mobley_4463913.mol2
new file mode 100644
index 00000000..71d502e2
--- /dev/null
+++ b/tripos_mol2/mobley_4463913.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+1-acetoxyethyl acetate
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2722   -1.7662    0.3116 C.2       1 MOL         0.6428
+      2 C2          3.1344   -5.1223   -0.9241 C.2       1 MOL         0.6428
+      3 C3          0.9939   -0.3188    0.5828 C.3       1 MOL        -0.1504
+      4 C4          4.4969   -5.4031   -0.3667 C.3       1 MOL        -0.1504
+      5 C5          1.7138   -3.2985   -2.9814 C.3       1 MOL        -0.1422
+      6 C6          1.6575   -3.3148   -1.4604 C.3       1 MOL         0.3576
+      7 O1          1.3720   -2.6196    1.1826 O.2       1 MOL        -0.5394
+      8 O2          2.3547   -5.9895   -1.2937 O.2       1 MOL        -0.5394
+      9 O3          1.3892   -1.9629   -1.0325 O.3       1 MOL        -0.4390
+     10 O4          2.9236   -3.7759   -0.9490 O.3       1 MOL        -0.4390
+     11 H1          1.9349    0.2217    0.7127 H         1 MOL         0.0788
+     12 H2          0.4147    0.1078   -0.2401 H         1 MOL         0.0788
+     13 H3          0.4108   -0.2281    1.5037 H         1 MOL         0.0788
+     14 H4          5.2309   -5.4259   -1.1758 H         1 MOL         0.0788
+     15 H5          4.7598   -4.6414    0.3716 H         1 MOL         0.0788
+     16 H6          4.4924   -6.3789    0.1275 H         1 MOL         0.0788
+     17 H7          2.5293   -2.6596   -3.3349 H         1 MOL         0.0630
+     18 H8          0.7713   -2.9477   -3.4122 H         1 MOL         0.0630
+     19 H9          1.8957   -4.3072   -3.3694 H         1 MOL         0.0630
+     20 H10         0.8356   -3.9590   -1.1225 H         1 MOL         0.0946
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    7 2
+     3    1    9 1
+     4    2    4 1
+     5    2    8 2
+     6    2   10 1
+     7    5    6 1
+     8    6    9 1
+     9    6   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
diff --git a/tripos_mol2/mobley_4465023.mol2 b/tripos_mol2/mobley_4465023.mol2
new file mode 100644
index 00000000..b1ae678b
--- /dev/null
+++ b/tripos_mol2/mobley_4465023.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+(Z)-1,2-dichloroethylene
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6316   -0.0857    0.1906 C.2       1 MOL        -0.0738
+      2 C2         -0.6314    0.0855   -0.1906 C.2       1 MOL        -0.0738
+      3 Cl1         1.2348    0.5015    1.6820 Cl        1 MOL        -0.0868
+      4 Cl2        -1.7843    0.9104    0.7704 Cl        1 MOL        -0.0868
+      5 H1          1.3862   -0.6008   -0.3889 H         1 MOL         0.1606
+      6 H2         -1.0474   -0.2710   -1.1234 H         1 MOL         0.1606
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    1    5 1
+     5    2    6 1
diff --git a/tripos_mol2/mobley_4479135.mol2 b/tripos_mol2/mobley_4479135.mol2
new file mode 100644
index 00000000..b6e0d755
--- /dev/null
+++ b/tripos_mol2/mobley_4479135.mol2
@@ -0,0 +1,61 @@
+@<TRIPOS>MOLECULE
+1-phenylvinylbenzene
+   26    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.8471    0.6385    6.4601 C.ar      1 MOL        -0.1276
+      2 C2          1.6969   -1.2030   -0.1608 C.ar      1 MOL        -0.1276
+      3 C3          5.1378   -0.4100    5.5873 C.ar      1 MOL        -0.1323
+      4 C4          3.5405    1.1152    6.5669 C.ar      1 MOL        -0.1323
+      5 C5          1.7312    0.0210    0.5071 C.ar      1 MOL        -0.1323
+      6 C6          1.6816   -2.3937    0.5657 C.ar      1 MOL        -0.1323
+      7 C7          4.1219   -0.9818    4.8213 C.ar      1 MOL        -0.1163
+      8 C8          2.5247    0.5435    5.8008 C.ar      1 MOL        -0.1163
+      9 C9          1.7503    0.0544    1.9014 C.ar      1 MOL        -0.1163
+     10 C10         1.7007   -2.3603    1.9600 C.ar      1 MOL        -0.1163
+     11 C11         2.8154   -0.5051    4.9280 C.ar      1 MOL        -0.0523
+     12 C12         1.7351   -1.1362    2.6279 C.ar      1 MOL        -0.0523
+     13 C13         0.6927   -1.6765    4.7553 C.2       1 MOL        -0.1987
+     14 C14         1.7557   -1.1009    4.1294 C.2       1 MOL        -0.0158
+     15 H1          5.6378    1.0828    7.0574 H         1 MOL         0.1317
+     16 H2          1.6807   -1.2290   -1.2464 H         1 MOL         0.1317
+     17 H3          6.1549   -0.7822    5.5049 H         1 MOL         0.1310
+     18 H4          3.3139    1.9308    7.2472 H         1 MOL         0.1310
+     19 H5          1.7420    0.9484   -0.0583 H         1 MOL         0.1310
+     20 H6          1.6537   -3.3469    0.0458 H         1 MOL         0.1310
+     21 H7          4.3641   -1.7985    4.1453 H         1 MOL         0.1354
+     22 H8          1.5112    0.9261    5.8953 H         1 MOL         0.1354
+     23 H9          1.7772    1.0164    2.4079 H         1 MOL         0.1354
+     24 H10         1.6884   -3.2970    2.5122 H         1 MOL         0.1354
+     25 H11        -0.1136   -2.1293    4.1855 H         1 MOL         0.1199
+     26 H12         0.5887   -1.7172    5.8359 H         1 MOL         0.1199
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    2    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   11 ar
+    11    9   12 ar
+    12   10   12 ar
+    13   11   14 1
+    14   12   14 1
+    15   13   14 2
+    16    1   15 1
+    17    2   16 1
+    18    3   17 1
+    19    4   18 1
+    20    5   19 1
+    21    6   20 1
+    22    7   21 1
+    23    8   22 1
+    24    9   23 1
+    25   10   24 1
+    26   13   25 1
+    27   13   26 1
diff --git a/tripos_mol2/mobley_4483973.mol2 b/tripos_mol2/mobley_4483973.mol2
new file mode 100644
index 00000000..152699d5
--- /dev/null
+++ b/tripos_mol2/mobley_4483973.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+fluorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1451
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1048
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1048
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1660
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1660
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1244
+      7 F1          1.7584   -1.0989    4.0143 F         1 MOL        -0.1419
+      8 H1          1.9187   -1.0200   -1.1979 H         1 MOL         0.1358
+      9 H2         -0.0000   -0.0000    0.0000 H         1 MOL         0.1371
+     10 H3          3.7609   -2.0773    0.0839 H         1 MOL         0.1371
+     11 H4         -0.0758   -0.0378    2.4796 H         1 MOL         0.1472
+     12 H5          3.6847   -2.1150    2.5631 H         1 MOL         0.1472
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
diff --git a/tripos_mol2/mobley_4494568.mol2 b/tripos_mol2/mobley_4494568.mol2
new file mode 100644
index 00000000..d1e81b9b
--- /dev/null
+++ b/tripos_mol2/mobley_4494568.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+1-bromo-4-methyl-benzene
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1324
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1324
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0995
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0995
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0619
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0322
+      7 C7          4.0742   -2.2439   -0.1120 C.3       1 MOL        -0.0579
+      8 Br1        -0.6981    0.2924    2.8667 Br        1 MOL        -0.0914
+      9 H1          1.9101   -1.0151   -1.1988 H         1 MOL         0.1370
+     10 H2          3.6804   -2.1138    2.5719 H         1 MOL         0.1370
+     11 H3          0.0071   -0.0046   -0.0156 H         1 MOL         0.1452
+     12 H4          1.7817   -1.1033    3.7620 H         1 MOL         0.1452
+     13 H5          4.8660   -1.5009   -0.2675 H         1 MOL         0.0476
+     14 H6          4.4939   -3.0867    0.4524 H         1 MOL         0.0476
+     15 H7          3.7692   -2.6375   -1.0904 H         1 MOL         0.0476
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
diff --git a/tripos_mol2/mobley_4506634.mol2 b/tripos_mol2/mobley_4506634.mol2
new file mode 100644
index 00000000..3426038b
--- /dev/null
+++ b/tripos_mol2/mobley_4506634.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+(2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2378    0.2165    0.6572 C.3       1 MOL         0.0224
+      2 C2         -0.1048   -0.3253   -0.7101 C.3       1 MOL         0.6381
+      3 F1          0.1556   -1.6512   -0.7803 F         1 MOL        -0.2183
+      4 F2         -1.4071   -0.1477   -1.0191 F         1 MOL        -0.2183
+      5 F3          0.6334    0.2733   -1.6719 F         1 MOL        -0.2183
+      6 Cl1        -0.7279   -0.5711    1.9188 Cl        1 MOL        -0.0764
+      7 Br1        -0.0830    2.1358    0.7165 Br        1 MOL        -0.0595
+      8 H1          1.2961    0.0701    0.8886 H         1 MOL         0.1302
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    6 1
+     3    1    7 1
+     4    2    3 1
+     5    2    4 1
+     6    2    5 1
+     7    1    8 1
diff --git a/tripos_mol2/mobley_4553008.mol2 b/tripos_mol2/mobley_4553008.mol2
new file mode 100644
index 00000000..e9f91c8a
--- /dev/null
+++ b/tripos_mol2/mobley_4553008.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,4-dichlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1166
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1165
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1165
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1165
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0157
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0157
+      7 Cl1         4.2520   -2.3377   -0.2226 Cl        1 MOL        -0.0872
+      8 Cl2        -0.5669    0.2233    2.7858 Cl        1 MOL        -0.0872
+      9 H1          1.9055   -1.0130   -1.1988 H         1 MOL         0.1523
+     10 H2          0.0064   -0.0030   -0.0130 H         1 MOL         0.1523
+     11 H3          3.6785   -2.1118    2.5762 H         1 MOL         0.1523
+     12 H4          1.7792   -1.1023    3.7621 H         1 MOL         0.1523
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
diff --git a/tripos_mol2/mobley_4561957.mol2 b/tripos_mol2/mobley_4561957.mol2
new file mode 100644
index 00000000..14fe4fbb
--- /dev/null
+++ b/tripos_mol2/mobley_4561957.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+2,3-dimethylbutane
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.5108   -0.7952    0.5544 C.3       1 MOL        -0.0896
+      2 C2          0.2493    0.5315    2.6603 C.3       1 MOL        -0.0895
+      3 C3          1.2273   -2.3856    3.1709 C.3       1 MOL        -0.0895
+      4 C4          3.2006   -1.8542    1.7262 C.3       1 MOL        -0.0895
+      5 C5          1.2455   -0.2135    1.7653 C.3       1 MOL        -0.0615
+      6 C6          2.0681   -1.2569    2.5683 C.3       1 MOL        -0.0615
+      7 H1         -0.2170   -1.5576    0.8485 H         1 MOL         0.0332
+      8 H2         -0.0356   -0.0068    0.0248 H         1 MOL         0.0332
+      9 H3          1.2068   -1.2418   -0.1614 H         1 MOL         0.0332
+     10 H4         -0.4890   -0.1644    3.0737 H         1 MOL         0.0332
+     11 H5          0.7460    1.0231    3.5025 H         1 MOL         0.0332
+     12 H6         -0.2956    1.2917    2.0911 H         1 MOL         0.0332
+     13 H7          0.7183   -2.9652    2.3955 H         1 MOL         0.0332
+     14 H8          1.8357   -3.0707    3.7697 H         1 MOL         0.0332
+     15 H9          0.4525   -1.9750    3.8285 H         1 MOL         0.0332
+     16 H10         2.8191   -2.4084    0.8628 H         1 MOL         0.0332
+     17 H11         3.7982   -2.5494    2.3263 H         1 MOL         0.0332
+     18 H12         3.8727   -1.0702    1.3620 H         1 MOL         0.0332
+     19 H13         1.9519    0.5380    1.3867 H         1 MOL         0.0416
+     20 H14         2.5440   -0.7248    3.4034 H         1 MOL         0.0416
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    5 1
+     3    3    6 1
+     4    4    6 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    6   20 1
diff --git a/tripos_mol2/mobley_4584540.mol2 b/tripos_mol2/mobley_4584540.mol2
new file mode 100644
index 00000000..15c9769f
--- /dev/null
+++ b/tripos_mol2/mobley_4584540.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+2,6-dimethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0887
+      2 C2          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2557
+      3 C3          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2557
+      4 C4         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.4199
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4199
+      6 C6         -1.8875   -1.7228    0.8804 C.3       1 MOL        -0.1494
+      7 C7          0.9808   -2.1308    4.7573 C.3       1 MOL        -0.1494
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6754
+      9 H1          2.0848    0.6373    1.2103 H         1 MOL         0.1340
+     10 H2          0.0081    0.0065   -0.0001 H         1 MOL         0.1418
+     11 H3          2.5550   -0.3581    3.4393 H         1 MOL         0.1418
+     12 H4         -1.7089   -2.6027    0.2510 H         1 MOL         0.0528
+     13 H5         -2.6830   -1.9625    1.5973 H         1 MOL         0.0528
+     14 H6         -2.2650   -0.9108    0.2458 H         1 MOL         0.0528
+     15 H7          0.5462   -1.5099    5.5497 H         1 MOL         0.0528
+     16 H8          0.5430   -3.1350    4.8214 H         1 MOL         0.0528
+     17 H9          2.0559   -2.2393    4.9493 H         1 MOL         0.0528
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 1
+     6    4    8 ar
+     7    5    7 1
+     8    5    8 ar
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/tripos_mol2/mobley_4587267.mol2 b/tripos_mol2/mobley_4587267.mol2
new file mode 100644
index 00000000..dc15a73e
--- /dev/null
+++ b/tripos_mol2/mobley_4587267.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2788   -0.8744    1.4858 C.3       1 MOL         0.1174
+      2 C2          1.2292   -1.5518   -3.1284 C.3       1 MOL         0.1175
+      3 C3          1.1627   -1.7454    0.5958 C.3       1 MOL         0.1004
+      4 C4          0.1594   -0.9168   -2.2412 C.3       1 MOL         0.1004
+      5 C5          0.3824   -2.6675   -0.3626 C.3       1 MOL         0.1357
+      6 C6         -0.5633   -1.9135   -1.3127 C.3       1 MOL         0.1357
+      7 O1          1.1140   -0.0980    2.3409 O.3       1 MOL        -0.6033
+      8 O2          1.8046   -0.5581   -3.9734 O.3       1 MOL        -0.6033
+      9 O3          1.9505   -2.5692    1.4649 O.3       1 MOL        -0.6013
+     10 O4         -0.8140   -0.3299   -3.1142 O.3       1 MOL        -0.6013
+     11 O5         -0.3825   -3.6075    0.3914 O.3       1 MOL        -0.5729
+     12 O6         -1.2834   -2.8643   -2.0963 O.3       1 MOL        -0.5729
+     13 H1         -0.3754   -1.4765    2.1210 H         1 MOL         0.0444
+     14 H2         -0.3244   -0.1791    0.8931 H         1 MOL         0.0444
+     15 H3          0.8016   -2.3181   -3.7826 H         1 MOL         0.0444
+     16 H4          2.0391   -1.9979   -2.5457 H         1 MOL         0.0444
+     17 H5          1.8704   -1.1170    0.0435 H         1 MOL         0.0526
+     18 H6          0.5915   -0.0916   -1.6643 H         1 MOL         0.0526
+     19 H7          1.1123   -3.2402   -0.9464 H         1 MOL         0.0496
+     20 H8         -1.3019   -1.3527   -0.7283 H         1 MOL         0.0496
+     21 H9          0.5229    0.4405    2.8894 H         1 MOL         0.4084
+     22 H10         2.4729   -1.0082   -4.5129 H         1 MOL         0.4084
+     23 H11         2.4677   -1.9625    2.0130 H         1 MOL         0.4134
+     24 H12        -1.4838    0.0676   -2.5404 H         1 MOL         0.4134
+     25 H13         0.2514   -4.1157    0.9198 H         1 MOL         0.4110
+     26 H14        -1.9207   -2.3588   -2.6234 H         1 MOL         0.4110
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    7 1
+     3    2    4 1
+     4    2    8 1
+     5    3    5 1
+     6    3    9 1
+     7    4    6 1
+     8    4   10 1
+     9    5    6 1
+    10    5   11 1
+    11    6   12 1
+    12    1   13 1
+    13    1   14 1
+    14    2   15 1
+    15    2   16 1
+    16    3   17 1
+    17    4   18 1
+    18    5   19 1
+    19    6   20 1
+    20    7   21 1
+    21    8   22 1
+    22    9   23 1
+    23   10   24 1
+    24   11   25 1
+    25   12   26 1
diff --git a/tripos_mol2/mobley_4603202.mol2 b/tripos_mol2/mobley_4603202.mol2
new file mode 100644
index 00000000..e8d9a1cd
--- /dev/null
+++ b/tripos_mol2/mobley_4603202.mol2
@@ -0,0 +1,37 @@
+@<TRIPOS>MOLECULE
+1-chloro-2-(2-chloroethoxy)ethane
+   15    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.7818   -0.2452   -0.7259 C.3       1 MOL         0.1195
+      2 C2         -1.1011   -0.8401   -2.9768 C.3       1 MOL         0.1195
+      3 C3          0.2655    0.1269    0.3073 C.3       1 MOL         0.0305
+      4 C4         -0.3826   -1.2188   -4.2587 C.3       1 MOL         0.0305
+      5 O1         -0.1499   -0.5456   -1.9628 O.3       1 MOL        -0.4241
+      6 Cl1         1.1778    1.5689   -0.2067 Cl        1 MOL        -0.1833
+      7 Cl2         0.6758    0.1060   -4.8066 Cl        1 MOL        -0.1833
+      8 H1         -1.3758   -1.1082   -0.4077 H         1 MOL         0.0439
+      9 H2         -1.4562    0.6012   -0.8900 H         1 MOL         0.0439
+     10 H3         -1.7536    0.0275   -3.1194 H         1 MOL         0.0439
+     11 H4         -1.7101   -1.6818   -2.6319 H         1 MOL         0.0439
+     12 H5         -0.1942    0.3635    1.2712 H         1 MOL         0.0787
+     13 H6          0.9855   -0.6852    0.4397 H         1 MOL         0.0787
+     14 H7          0.2514   -2.0982   -4.1134 H         1 MOL         0.0787
+     15 H8         -1.0988   -1.4179   -5.0605 H         1 MOL         0.0787
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    5 1
+     3    2    4 1
+     4    2    5 1
+     5    3    6 1
+     6    4    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
diff --git a/tripos_mol2/mobley_4609460.mol2 b/tripos_mol2/mobley_4609460.mol2
new file mode 100644
index 00000000..89717108
--- /dev/null
+++ b/tripos_mol2/mobley_4609460.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+ethyl 4-hydroxybenzoate
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0521
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0521
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1905
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1905
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1467
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1447
+      7 C7          4.0457   -2.2285   -0.0938 C.2       1 MOL         0.6512
+      8 C8          6.9983   -3.8979    1.3186 C.3       1 MOL        -0.0999
+      9 C9          6.1157   -3.3767    0.2045 C.3       1 MOL         0.1370
+     10 O1          4.1678   -2.2560   -1.3257 O.2       1 MOL        -0.5296
+     11 O2         -0.2886    0.0750    2.6125 O.3       1 MOL        -0.4927
+     12 O3          4.9583   -2.7585    0.7770 O.3       1 MOL        -0.4362
+     13 H1          1.9078   -1.0136   -1.1990 H         1 MOL         0.1448
+     14 H2          3.6806   -2.1126    2.5729 H         1 MOL         0.1448
+     15 H3          0.0026   -0.0015   -0.0059 H         1 MOL         0.1490
+     16 H4          1.7717   -1.0984    3.7617 H         1 MOL         0.1490
+     17 H5          7.3246   -3.0835    1.9714 H         1 MOL         0.0483
+     18 H6          6.4630   -4.6402    1.9199 H         1 MOL         0.0483
+     19 H7          7.8822   -4.3979    0.9087 H         1 MOL         0.0483
+     20 H8          5.7929   -4.1961   -0.4446 H         1 MOL         0.0506
+     21 H9          6.6517   -2.6347   -0.3947 H         1 MOL         0.0506
+     22 H10        -0.9231    0.4452    1.9782 H         1 MOL         0.4236
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   11 1
+     9    7   10 2
+    10    7   12 1
+    11    8    9 1
+    12    9   12 1
+    13    1   13 1
+    14    2   14 1
+    15    3   15 1
+    16    4   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22   11   22 1
diff --git a/tripos_mol2/mobley_4613090.mol2 b/tripos_mol2/mobley_4613090.mol2
new file mode 100644
index 00000000..af0c79df
--- /dev/null
+++ b/tripos_mol2/mobley_4613090.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+1-benzylimidazole
+   22    23     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1179
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1281
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1281
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1096
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1096
+      6 C6          2.0004    2.2631    5.4380 C.2       1 MOL         0.2878
+      7 C7          1.2500    1.2860    4.8276 C.2       1 MOL        -0.2522
+      8 C8          3.2802    0.5682    5.2963 C.2       1 MOL         0.3853
+      9 C9          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1190
+     10 C10         1.7548   -1.1014    4.1663 C.3       1 MOL         0.0876
+     11 N1          3.2634    1.8101    5.7269 N.2       1 MOL        -0.6659
+     12 N2          2.0833    0.2064    4.7433 N.pl3     1 MOL        -0.2058
+     13 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1345
+     14 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1359
+     15 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1359
+     16 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1321
+     17 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1321
+     18 H6          1.6956    3.2698    5.6840 H         1 MOL         0.0407
+     19 H7          0.2335    1.2669    4.4600 H         1 MOL         0.1745
+     20 H8          4.1207   -0.1097    5.3565 H         1 MOL         0.0573
+     21 H9          0.7603   -1.3910    4.5415 H         1 MOL         0.0662
+     22 H10         2.4594   -1.8369    4.5861 H         1 MOL         0.0662
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    9 ar
+     6    5    9 ar
+     7    6    7 2
+     8    6   11 1
+     9    7   12 1
+    10    8   11 2
+    11    8   12 1
+    12    9   10 1
+    13   10   12 1
+    14    1   13 1
+    15    2   14 1
+    16    3   15 1
+    17    4   16 1
+    18    5   17 1
+    19    6   18 1
+    20    7   19 1
+    21    8   20 1
+    22   10   21 1
+    23   10   22 1
diff --git a/tripos_mol2/mobley_4620651.mol2 b/tripos_mol2/mobley_4620651.mol2
new file mode 100644
index 00000000..06845e7b
--- /dev/null
+++ b/tripos_mol2/mobley_4620651.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+methyl cyclopropanecarboxylate
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.8735   -0.5525    1.2582 C.2       1 MOL         0.6592
+      2 C2          0.3559   -1.2827    0.2194 C.3       1 MOL        -0.1071
+      3 C3          0.3322    0.2163    0.1982 C.3       1 MOL        -0.1071
+      4 C4         -0.9373   -0.5552    0.0879 C.3       1 MOL        -0.1919
+      5 C5         -3.6262    0.6755    2.2600 C.3       1 MOL         0.1254
+      6 O1         -1.8924   -1.4185    2.1225 O.2       1 MOL        -0.5358
+      7 O2         -2.6771    0.5472    1.1966 O.3       1 MOL        -0.4369
+      8 H1          0.7757   -1.7915   -0.6399 H         1 MOL         0.0829
+      9 H2          0.5486   -1.7711    1.1669 H         1 MOL         0.0829
+     10 H3          0.5089    0.7370    1.1315 H         1 MOL         0.0829
+     11 H4          0.7363    0.7136   -0.6752 H         1 MOL         0.0829
+     12 H5         -1.4460   -0.5766   -0.8555 H         1 MOL         0.1122
+     13 H6         -4.2156    1.5843    2.1157 H         1 MOL         0.0501
+     14 H7         -3.0994    0.7183    3.2166 H         1 MOL         0.0501
+     15 H8         -4.2902   -0.1921    2.2505 H         1 MOL         0.0501
+@<TRIPOS>BOND
+     1    1    4 1
+     2    1    6 2
+     3    1    7 1
+     4    2    3 1
+     5    2    4 1
+     6    3    4 1
+     7    5    7 1
+     8    2    8 1
+     9    2    9 1
+    10    3   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    5   14 1
+    15    5   15 1
diff --git a/mol2files_sybyl/mobley_4630641.mol2 b/tripos_mol2/mobley_4630641.mol2
similarity index 61%
rename from mol2files_sybyl/mobley_4630641.mol2
rename to tripos_mol2/mobley_4630641.mol2
index 5cb31798..af7a3209 100644
--- a/mol2files_sybyl/mobley_4630641.mol2
+++ b/tripos_mol2/mobley_4630641.mol2
@@ -1,26 +1,26 @@
 @<TRIPOS>MOLECULE
-12_dimethoxyethane
+1,2-dimethoxyethane
    16    15     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.3152    0.8016    2.4261 C.3       1 MOL         0.1181
-      2 C2         -3.2682   -2.2457   -0.3502 C.3       1 MOL         0.1181
-      3 C3         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1166
-      4 C4         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1166
-      5 O1         -0.8526    0.2362    1.8472 O.3       1 MOL        -0.4164
-      6 O2         -2.1048   -1.5918    0.1373 O.3       1 MOL        -0.4164
-      7 H1          0.1258    1.0343    3.4769 H         1 MOL         0.0322
-      8 H2          0.5883    1.7105    1.8840 H         1 MOL         0.0322
-      9 H3          1.1318    0.0791    2.3568 H         1 MOL         0.0322
-     10 H4         -3.9633   -1.5037   -0.7505 H         1 MOL         0.0322
-     11 H5         -3.7414   -2.8030    0.4622 H         1 MOL         0.0322
-     12 H6         -2.9802   -2.9379   -1.1449 H         1 MOL         0.0322
-     13 H7         -0.8901    1.5299    0.2612 H         1 MOL         0.0426
-     14 H8          0.0000    0.0000    0.0000 H         1 MOL         0.0426
-     15 H9         -2.2121   -0.0487   -1.2038 H         1 MOL         0.0426
-     16 H10        -3.0378    0.2178    0.3611 H         1 MOL         0.0426
+      1 C1          0.3152    0.8016    2.4261 C.3       1 MOL         0.1190
+      2 C2         -3.2682   -2.2457   -0.3502 C.3       1 MOL         0.1190
+      3 C3         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1252
+      4 C4         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1252
+      5 O1         -0.8526    0.2362    1.8472 O.3       1 MOL        -0.4259
+      6 O2         -2.1048   -1.5918    0.1373 O.3       1 MOL        -0.4259
+      7 H1          0.3139    0.6186    3.5034 H         1 MOL         0.0339
+      8 H2          0.3373    1.8762    2.2283 H         1 MOL         0.0339
+      9 H3          1.1956    0.3328    1.9803 H         1 MOL         0.0339
+     10 H4         -3.2030   -3.3151   -0.1354 H         1 MOL         0.0339
+     11 H5         -3.3535   -2.0842   -1.4277 H         1 MOL         0.0339
+     12 H6         -4.1459   -1.8289    0.1494 H         1 MOL         0.0339
+     13 H7         -0.8901    1.5299    0.2612 H         1 MOL         0.0400
+     14 H8          0.0000    0.0000    0.0000 H         1 MOL         0.0400
+     15 H9         -2.2121   -0.0487   -1.2038 H         1 MOL         0.0400
+     16 H10        -3.0378    0.2178    0.3611 H         1 MOL         0.0400
 @<TRIPOS>BOND
      1    1    5 1
      2    2    6 1
diff --git a/mol2files_sybyl/mobley_4639255.mol2 b/tripos_mol2/mobley_4639255.mol2
similarity index 73%
rename from mol2files_sybyl/mobley_4639255.mol2
rename to tripos_mol2/mobley_4639255.mol2
index 189dcd14..157d03d6 100644
--- a/mol2files_sybyl/mobley_4639255.mol2
+++ b/tripos_mol2/mobley_4639255.mol2
@@ -1,20 +1,20 @@
 @<TRIPOS>MOLECULE
-12_ethanediol
+ethylene glycol
    10     9     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.8936    0.4506    0.4416 C.3       1 MOL         0.0977
-      2 C2         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.0977
-      3 O1         -0.8526    0.2362    1.8472 O.3       1 MOL        -0.5997
-      4 O2         -2.1048   -1.5918    0.1373 O.3       1 MOL        -0.5997
-      5 H1         -0.8901    1.5299    0.2612 H         1 MOL         0.0486
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0486
-      7 H3         -2.2121   -0.0487   -1.2038 H         1 MOL         0.0486
-      8 H4         -3.0378    0.2178    0.3611 H         1 MOL         0.0486
-      9 H5         -0.9002    1.1112    2.2643 H         1 MOL         0.4049
-     10 H6         -2.6044   -1.7391    0.9563 H         1 MOL         0.4049
+      1 C1         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1274
+      2 C2         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1274
+      3 O1         -0.8526    0.2362    1.8472 O.3       1 MOL        -0.6037
+      4 O2         -2.1048   -1.5918    0.1373 O.3       1 MOL        -0.6037
+      5 H1         -0.8901    1.5299    0.2612 H         1 MOL         0.0354
+      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0354
+      7 H3         -2.2121   -0.0487   -1.2038 H         1 MOL         0.0354
+      8 H4         -3.0378    0.2178    0.3611 H         1 MOL         0.0354
+      9 H5         -0.0417    0.6602    2.1705 H         1 MOL         0.4055
+     10 H6         -2.9182   -1.9683   -0.2350 H         1 MOL         0.4055
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 1
diff --git a/tripos_mol2/mobley_4678740.mol2 b/tripos_mol2/mobley_4678740.mol2
new file mode 100644
index 00000000..b0b0f8ad
--- /dev/null
+++ b/tripos_mol2/mobley_4678740.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+1,3-bis(trifluoromethyl)benzene
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1388
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0549
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0549
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0317
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1739
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1739
+      7 C7         -0.3905    0.1278    2.6743 C.3       1 MOL         0.6895
+      8 C8          3.9863   -2.2872    2.7726 C.3       1 MOL         0.6895
+      9 F1         -1.3285    0.6704    1.8426 F         1 MOL        -0.2323
+     10 F2         -1.0775   -0.7558    3.4572 F         1 MOL        -0.2323
+     11 F3         -0.0126    1.1394    3.5090 F         1 MOL        -0.2323
+     12 F4          4.9738   -2.8060    1.9843 F         1 MOL        -0.2323
+     13 F5          4.6234   -1.4285    3.6225 F         1 MOL        -0.2323
+     14 F6          3.5577   -3.3227    3.5516 F         1 MOL        -0.2323
+     15 H1          1.9183   -1.0199   -1.1980 H         1 MOL         0.1529
+     16 H2          0.0037   -0.0025   -0.0089 H         1 MOL         0.1615
+     17 H3          3.7578   -2.0744    0.0751 H         1 MOL         0.1615
+     18 H4          1.7665   -1.0963    3.7625 H         1 MOL         0.1670
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7    9 1
+    10    7   10 1
+    11    7   11 1
+    12    8   12 1
+    13    8   13 1
+    14    8   14 1
+    15    1   15 1
+    16    2   16 1
+    17    3   17 1
+    18    4   18 1
diff --git a/tripos_mol2/mobley_4683624.mol2 b/tripos_mol2/mobley_4683624.mol2
new file mode 100644
index 00000000..5a3de87e
--- /dev/null
+++ b/tripos_mol2/mobley_4683624.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+4-propylphenol
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0920
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0920
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1832
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1832
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1122
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1196
+      7 C7          4.9975   -4.3408   -1.1946 C.3       1 MOL        -0.0937
+      8 C8          4.0745   -2.2433   -0.1117 C.3       1 MOL        -0.0318
+      9 C9          3.8350   -3.7270   -0.4306 C.3       1 MOL        -0.0775
+     10 O1         -0.2881    0.0765    2.6120 O.3       1 MOL        -0.4981
+     11 H1          1.9102   -1.0154   -1.1986 H         1 MOL         0.1334
+     12 H2          3.6809   -2.1132    2.5719 H         1 MOL         0.1334
+     13 H3          0.0027   -0.0010   -0.0060 H         1 MOL         0.1411
+     14 H4          1.7724   -1.0980    3.7615 H         1 MOL         0.1411
+     15 H5          5.1786   -3.8035   -2.1310 H         1 MOL         0.0333
+     16 H6          5.9156   -4.3145   -0.5992 H         1 MOL         0.0333
+     17 H7          4.7810   -5.3854   -1.4391 H         1 MOL         0.0333
+     18 H8          4.2767   -1.7011   -1.0513 H         1 MOL         0.0460
+     19 H9          4.9982   -2.1479    0.4844 H         1 MOL         0.0460
+     20 H10         3.6809   -4.2875    0.4995 H         1 MOL         0.0427
+     21 H11         2.9182   -3.8374   -1.0225 H         1 MOL         0.0427
+     22 H12        -0.1742   -0.0173    3.5713 H         1 MOL         0.4178
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    8 1
+     8    6   10 1
+     9    7    9 1
+    10    8    9 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22   10   22 1
diff --git a/mol2files_sybyl/mobley_4687447.mol2 b/tripos_mol2/mobley_4687447.mol2
similarity index 73%
rename from mol2files_sybyl/mobley_4687447.mol2
rename to tripos_mol2/mobley_4687447.mol2
index c02cfbc4..a8a6cb45 100644
--- a/mol2files_sybyl/mobley_4687447.mol2
+++ b/tripos_mol2/mobley_4687447.mol2
@@ -1,29 +1,29 @@
 @<TRIPOS>MOLECULE
-2_propoxyethanol
+2-propoxyethanol
    19    18     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.0095   -0.6551    0.8768 C.3       1 MOL        -0.0891
-      2 C2          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.0800
-      3 C3          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1346
-      4 C4          3.8457   -1.6035    5.5465 C.3       1 MOL         0.1297
-      5 C5          2.5499   -1.9092    4.8204 C.3       1 MOL         0.1053
-      6 O1          4.9400   -1.8943    4.6855 O.3       1 MOL        -0.6029
-      7 O2          2.4629   -1.0899    3.6622 O.3       1 MOL        -0.4338
-      8 H1         -0.9084   -0.4406    1.4638 H         1 MOL         0.0355
-      9 H2         -0.0059    0.0088    0.0067 H         1 MOL         0.0355
-     10 H3         -0.0721   -1.6868    0.5167 H         1 MOL         0.0355
-     11 H4          1.3083    0.6043    2.0234 H         1 MOL         0.0496
-     12 H5          2.1333   -0.6260    1.0902 H         1 MOL         0.0496
-     13 H6          0.4147   -1.1588    3.5770 H         1 MOL         0.0260
-     14 H7          1.2712   -2.4035    2.6320 H         1 MOL         0.0260
-     15 H8          3.9478   -2.2175    6.4466 H         1 MOL         0.0446
-     16 H9          3.8933   -0.5442    5.8153 H         1 MOL         0.0446
+      1 C1         -0.0095   -0.6551    0.8768 C.3       1 MOL        -0.0926
+      2 C2          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.0855
+      3 C3          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1327
+      4 C4          3.8457   -1.6035    5.5465 C.3       1 MOL         0.1284
+      5 C5          2.5499   -1.9092    4.8204 C.3       1 MOL         0.1265
+      6 O1          4.9400   -1.8943    4.6855 O.3       1 MOL        -0.6047
+      7 O2          2.4629   -1.0899    3.6622 O.3       1 MOL        -0.4277
+      8 H1         -0.0920   -1.6965    0.5497 H         1 MOL         0.0357
+      9 H2         -0.8996   -0.4128    1.4659 H         1 MOL         0.0357
+     10 H3         -0.0053   -0.0150   -0.0111 H         1 MOL         0.0357
+     11 H4          1.3083    0.6043    2.0234 H         1 MOL         0.0532
+     12 H5          2.1333   -0.6260    1.0902 H         1 MOL         0.0532
+     13 H6          0.4147   -1.1588    3.5770 H         1 MOL         0.0269
+     14 H7          1.2712   -2.4035    2.6320 H         1 MOL         0.0269
+     15 H8          3.9478   -2.2175    6.4466 H         1 MOL         0.0360
+     16 H9          3.8933   -0.5442    5.8153 H         1 MOL         0.0360
      17 H10         1.6829   -1.6969    5.4539 H         1 MOL         0.0398
      18 H11         2.5267   -2.9556    4.5025 H         1 MOL         0.0398
-     19 H12         5.5115   -2.5178    5.1615 H         1 MOL         0.4095
+     19 H12         5.7480   -1.6876    5.1817 H         1 MOL         0.4041
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_468867.mol2 b/tripos_mol2/mobley_468867.mol2
new file mode 100644
index 00000000..6d4a6113
--- /dev/null
+++ b/tripos_mol2/mobley_468867.mol2
@@ -0,0 +1,54 @@
+@<TRIPOS>MOLECULE
+(2S,3S,4S,7S,8R)-3,5,6,7,8,9,9-heptachlorotricyclo[BLAH.BLAH.BLAH.BLAH]deca-,5-diene
+   22    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8376    1.2944   -1.8439 C.2       1 MOL        -0.1473
+      2 C2          1.9517    0.5553   -1.8617 C.2       1 MOL        -0.1614
+      3 C3          0.1295    1.2082    1.0161 C.2       1 MOL        -0.0239
+      4 C4          0.6496    0.0126    1.3195 C.2       1 MOL        -0.0413
+      5 C5         -0.3433    0.5284   -1.3416 C.3       1 MOL        -0.0472
+      6 C6          1.7399   -0.8437   -1.3754 C.3       1 MOL         0.0812
+      7 C7          0.2495   -0.8874   -0.9940 C.3       1 MOL        -0.0818
+      8 C8         -0.9866    0.9755    0.0146 C.3       1 MOL         0.0826
+      9 C9         -0.1163   -1.0309    0.5268 C.3       1 MOL         0.0830
+     10 C10        -1.5382   -0.3770    0.5734 C.3       1 MOL         0.1325
+     11 Cl1         0.6186    2.7311    1.5704 Cl        1 MOL        -0.0042
+     12 Cl2         1.9393   -0.3267    2.3630 Cl        1 MOL        -0.0068
+     13 Cl3         2.0985   -1.9816   -2.7002 Cl        1 MOL        -0.1713
+     14 Cl4        -2.1725    2.2545   -0.1473 Cl        1 MOL        -0.0747
+     15 Cl5        -0.0298   -2.6776    1.1185 Cl        1 MOL        -0.0717
+     16 Cl6        -2.2572   -0.2676    2.2239 Cl        1 MOL        -0.0900
+     17 Cl7        -2.7702   -1.1677   -0.4621 Cl        1 MOL        -0.0900
+     18 H1          0.7917    2.3279   -2.1562 H         1 MOL         0.1593
+     19 H2          2.9118    0.9334   -2.1859 H         1 MOL         0.1607
+     20 H3         -1.0894    0.4407   -2.1408 H         1 MOL         0.1023
+     21 H4          2.4064   -1.0930   -0.5470 H         1 MOL         0.0989
+     22 H5         -0.2801   -1.6561   -1.5726 H         1 MOL         0.1108
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    6 1
+     4    3    4 2
+     5    3    8 1
+     6    3   11 1
+     7    4    9 1
+     8    4   12 1
+     9    5    7 1
+    10    5    8 1
+    11    6    7 1
+    12    6   13 1
+    13    7    9 1
+    14    8   10 1
+    15    8   14 1
+    16    9   10 1
+    17    9   15 1
+    18   10   16 1
+    19   10   17 1
+    20    1   18 1
+    21    2   19 1
+    22    5   20 1
+    23    6   21 1
+    24    7   22 1
diff --git a/mol2files_sybyl/mobley_4690963.mol2 b/tripos_mol2/mobley_4690963.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_4690963.mol2
rename to tripos_mol2/mobley_4690963.mol2
index a24d7d00..faee392d 100644
--- a/mol2files_sybyl/mobley_4690963.mol2
+++ b/tripos_mol2/mobley_4690963.mol2
@@ -1,32 +1,32 @@
 @<TRIPOS>MOLECULE
-12_diethoxyethane
+1,2-diethoxyethane
    22    21     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.3016    0.5416    3.9174 C.3       1 MOL        -0.1049
-      2 C2         -3.1659   -3.7253   -0.0467 C.3       1 MOL        -0.1049
-      3 C3          0.3152    0.8016    2.4261 C.3       1 MOL         0.1317
-      4 C4         -3.2682   -2.2457   -0.3502 C.3       1 MOL         0.1317
-      5 C5         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1274
-      6 C6         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1274
-      7 O1         -0.8526    0.2362    1.8472 O.3       1 MOL        -0.4197
-      8 O2         -2.1048   -1.5918    0.1373 O.3       1 MOL        -0.4197
-      9 H1          1.1896    0.9645    4.3953 H         1 MOL         0.0431
-     10 H2         -0.5901    0.9799    4.3775 H         1 MOL         0.0431
-     11 H3          0.2691   -0.5338    4.1213 H         1 MOL         0.0431
-     12 H4         -4.0483   -4.2598   -0.4093 H         1 MOL         0.0431
-     13 H5         -2.2747   -4.1548   -0.5160 H         1 MOL         0.0431
-     14 H6         -3.0698   -3.8923    1.0312 H         1 MOL         0.0431
-     15 H7          1.1948    0.3430    1.9646 H         1 MOL         0.0305
-     16 H8          0.3238    1.8768    2.2238 H         1 MOL         0.0305
-     17 H9         -4.1464   -1.8135    0.1387 H         1 MOL         0.0305
-     18 H10        -3.3402   -2.0790   -1.4291 H         1 MOL         0.0305
-     19 H11        -0.8901    1.5299    0.2612 H         1 MOL         0.0376
-     20 H12         0.0000    0.0000    0.0000 H         1 MOL         0.0376
-     21 H13        -2.2121   -0.0487   -1.2038 H         1 MOL         0.0376
-     22 H14        -3.0378    0.2178    0.3611 H         1 MOL         0.0376
+      1 C1          0.3016    0.5416    3.9174 C.3       1 MOL        -0.0968
+      2 C2         -3.1659   -3.7253   -0.0467 C.3       1 MOL        -0.0967
+      3 C3          0.3152    0.8016    2.4261 C.3       1 MOL         0.1319
+      4 C4         -3.2682   -2.2457   -0.3502 C.3       1 MOL         0.1319
+      5 C5         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1276
+      6 C6         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1276
+      7 O1         -0.8526    0.2362    1.8472 O.3       1 MOL        -0.4273
+      8 O2         -2.1048   -1.5918    0.1373 O.3       1 MOL        -0.4273
+      9 H1         -0.5755    0.9976    4.3850 H         1 MOL         0.0452
+     10 H2          0.2921   -0.5341    4.1217 H         1 MOL         0.0452
+     11 H3          1.2035    0.9470    4.3879 H         1 MOL         0.0452
+     12 H4         -2.2898   -4.1636   -0.5327 H         1 MOL         0.0452
+     13 H5         -3.0928   -3.8938    1.0327 H         1 MOL         0.0452
+     14 H6         -4.0617   -4.2526   -0.3913 H         1 MOL         0.0452
+     15 H7          1.1948    0.3430    1.9646 H         1 MOL         0.0250
+     16 H8          0.3238    1.8768    2.2238 H         1 MOL         0.0250
+     17 H9         -4.1464   -1.8135    0.1387 H         1 MOL         0.0250
+     18 H10        -3.3402   -2.0790   -1.4291 H         1 MOL         0.0250
+     19 H11        -0.8901    1.5299    0.2612 H         1 MOL         0.0395
+     20 H12         0.0000    0.0000    0.0000 H         1 MOL         0.0395
+     21 H13        -2.2121   -0.0487   -1.2038 H         1 MOL         0.0395
+     22 H14        -3.0378    0.2178    0.3611 H         1 MOL         0.0395
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_4694328.mol2 b/tripos_mol2/mobley_4694328.mol2
new file mode 100644
index 00000000..3e7bb0d0
--- /dev/null
+++ b/tripos_mol2/mobley_4694328.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+octanal
+   25    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4797    4.3619    2.0731 C.2       1 MOL         0.5631
+      2 C2          1.0303   -3.8171   -1.0869 C.3       1 MOL        -0.0919
+      3 C3          0.4248    3.1793    1.8193 C.3       1 MOL        -0.1974
+      4 C4          0.1028   -2.6355   -0.8516 C.3       1 MOL        -0.0803
+      5 C5         -0.2691    2.0709    1.0328 C.3       1 MOL        -0.0746
+      6 C6          0.8105   -1.5090   -0.0992 C.3       1 MOL        -0.0785
+      7 C7          0.6050    0.8306    0.8299 C.3       1 MOL        -0.0778
+      8 C8         -0.1160   -0.3081    0.1050 C.3       1 MOL        -0.0785
+      9 O1         -1.6532    4.4325    1.7241 O.2       1 MOL        -0.5237
+     10 H1         -0.0052    5.2027    2.6081 H         1 MOL        -0.0099
+     11 H2          1.9157   -3.5139   -1.6547 H         1 MOL         0.0328
+     12 H3          0.5136   -4.5973   -1.6546 H         1 MOL         0.0328
+     13 H4          1.3620   -4.2507   -0.1380 H         1 MOL         0.0328
+     14 H5          0.7557    2.8057    2.7942 H         1 MOL         0.0650
+     15 H6          1.2997    3.5550    1.2796 H         1 MOL         0.0650
+     16 H7         -0.7712   -2.9724   -0.2821 H         1 MOL         0.0387
+     17 H8         -0.2617   -2.2668   -1.8175 H         1 MOL         0.0387
+     18 H9         -0.5977    2.4553    0.0592 H         1 MOL         0.0532
+     19 H10        -1.1789    1.7658    1.5654 H         1 MOL         0.0532
+     20 H11         1.1553   -1.8779    0.8745 H         1 MOL         0.0386
+     21 H12         1.7000   -1.1951   -0.6594 H         1 MOL         0.0386
+     22 H13         1.5119    1.1060    0.2781 H         1 MOL         0.0380
+     23 H14         0.9308    0.4774    1.8162 H         1 MOL         0.0380
+     24 H15        -0.9938   -0.6164    0.6857 H         1 MOL         0.0419
+     25 H16        -0.4759    0.0362   -0.8710 H         1 MOL         0.0419
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    9 2
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    7 1
+     7    6    8 1
+     8    7    8 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
+    20    6   21 1
+    21    7   22 1
+    22    7   23 1
+    23    8   24 1
+    24    8   25 1
diff --git a/mol2files_sybyl/mobley_4699732.mol2 b/tripos_mol2/mobley_4699732.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_4699732.mol2
rename to tripos_mol2/mobley_4699732.mol2
index 20660c12..9b27fc4c 100644
--- a/mol2files_sybyl/mobley_4699732.mol2
+++ b/tripos_mol2/mobley_4699732.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-12_dichloropropane
+(2S)-1,2-dichloropropane
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.8719   -0.5290    0.4006 C.3       1 MOL        -0.1037
-      2 C2          0.2164   -0.2402    2.8566 C.3       1 MOL         0.0252
-      3 C3          1.2565    0.0257    1.7670 C.3       1 MOL         0.0484
-      4 Cl1        -0.1002   -1.9708    3.1373 Cl        1 MOL        -0.1764
-      5 Cl2         2.8548   -0.6173    2.2521 Cl        1 MOL        -0.1866
-      6 H1          0.6224   -1.5943    0.4397 H         1 MOL         0.0533
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0533
-      8 H3          1.6926   -0.3991   -0.3128 H         1 MOL         0.0533
-      9 H4          0.5515    0.1819    3.8095 H         1 MOL         0.0760
-     10 H5         -0.7399    0.2295    2.6040 H         1 MOL         0.0760
-     11 H6          1.3857    1.1097    1.6751 H         1 MOL         0.0811
+      1 C1          0.8719   -0.5290    0.4006 C.3       1 MOL        -0.1067
+      2 C2          0.2164   -0.2402    2.8566 C.3       1 MOL         0.0249
+      3 C3          1.2565    0.0257    1.7670 C.3       1 MOL         0.0472
+      4 Cl1        -0.1002   -1.9708    3.1373 Cl        1 MOL        -0.1833
+      5 Cl2         2.8548   -0.6173    2.2521 Cl        1 MOL        -0.1894
+      6 H1          0.7259   -1.6139    0.4186 H         1 MOL         0.0558
+      7 H2         -0.0613   -0.0759    0.0481 H         1 MOL         0.0558
+      8 H3          1.6476   -0.3036   -0.3389 H         1 MOL         0.0558
+      9 H4          0.5515    0.1819    3.8095 H         1 MOL         0.0796
+     10 H5         -0.7399    0.2295    2.6040 H         1 MOL         0.0796
+     11 H6          1.3857    1.1097    1.6751 H         1 MOL         0.0810
 @<TRIPOS>BOND
      1    1    3 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_4715906.mol2 b/tripos_mol2/mobley_4715906.mol2
new file mode 100644
index 00000000..fc4be514
--- /dev/null
+++ b/tripos_mol2/mobley_4715906.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+(1R,2S)-1,2-dimethylcyclohexane
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7402    0.0391    0.8075 C.3       1 MOL        -0.0753
+      2 C2          0.2013    0.8940    1.9491 C.3       1 MOL        -0.0752
+      3 C3          1.0623   -1.3797    1.2712 C.3       1 MOL        -0.0730
+      4 C4          1.1337    0.8902    3.1576 C.3       1 MOL        -0.0730
+      5 C5          2.0172   -1.4136    2.4777 C.3       1 MOL        -0.0583
+      6 C6          1.4552   -0.5381    3.6246 C.3       1 MOL        -0.0583
+      7 C7          3.4435   -1.0419    2.0543 C.3       1 MOL        -0.0884
+      8 C8          2.3663   -0.5074    4.8525 C.3       1 MOL        -0.0884
+      9 H1         -0.0002    0.0003   -0.0001 H         1 MOL         0.0381
+     10 H2          1.6375    0.5082    0.3875 H         1 MOL         0.0381
+     11 H3          0.0531    1.9226    1.6016 H         1 MOL         0.0381
+     12 H4         -0.7834    0.5165    2.2511 H         1 MOL         0.0381
+     13 H5          0.1256   -1.8810    1.5482 H         1 MOL         0.0385
+     14 H6          1.4833   -1.9521    0.4359 H         1 MOL         0.0385
+     15 H7          2.0568    1.4268    2.9077 H         1 MOL         0.0385
+     16 H8          0.6602    1.4496    3.9737 H         1 MOL         0.0385
+     17 H9          2.0556   -2.4523    2.8340 H         1 MOL         0.0418
+     18 H10         0.5090   -0.9979    3.9445 H         1 MOL         0.0418
+     19 H11         3.4591   -0.0176    1.6919 H         1 MOL         0.0334
+     20 H12         3.7729   -1.7102    1.2634 H         1 MOL         0.0334
+     21 H13         4.1107   -1.1341    2.9071 H         1 MOL         0.0334
+     22 H14         3.3221   -0.0590    4.5892 H         1 MOL         0.0334
+     23 H15         2.5329   -1.5209    5.2114 H         1 MOL         0.0334
+     24 H16         1.9000    0.0800    5.6409 H         1 MOL         0.0334
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    1   10 1
+    11    2   11 1
+    12    2   12 1
+    13    3   13 1
+    14    3   14 1
+    15    4   15 1
+    16    4   16 1
+    17    5   17 1
+    18    6   18 1
+    19    7   19 1
+    20    7   20 1
+    21    7   21 1
+    22    8   22 1
+    23    8   23 1
+    24    8   24 1
diff --git a/tripos_mol2/mobley_4759887.mol2 b/tripos_mol2/mobley_4759887.mol2
new file mode 100644
index 00000000..a8191c5c
--- /dev/null
+++ b/tripos_mol2/mobley_4759887.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+1-iodoheptane
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.0658   -3.5117    0.1290 C.3       1 MOL        -0.0918
+      2 C2         -0.8757   -2.5954    0.3681 C.3       1 MOL        -0.0801
+      3 C3         -1.0579   -1.1921   -0.2142 C.3       1 MOL        -0.0787
+      4 C4          0.1697   -0.2964   -0.0340 C.3       1 MOL        -0.0781
+      5 C5         -0.0768    1.1021   -0.6048 C.3       1 MOL        -0.0800
+      6 C6          1.1604    1.9905   -0.4558 C.3       1 MOL        -0.0761
+      7 C7          0.8963    3.3973   -0.9907 C.3       1 MOL         0.0671
+      8 I1          2.6436    4.6158   -0.8048 I         1 MOL        -0.2524
+      9 H1         -2.9806   -3.1046    0.5693 H         1 MOL         0.0333
+     10 H2         -2.2347   -3.6662   -0.9413 H         1 MOL         0.0333
+     11 H3         -1.8847   -4.4891    0.5878 H         1 MOL         0.0333
+     12 H4          0.0104   -3.0493   -0.0918 H         1 MOL         0.0381
+     13 H5         -0.6758   -2.5303    1.4440 H         1 MOL         0.0381
+     14 H6         -1.9341   -0.7158    0.2424 H         1 MOL         0.0392
+     15 H7         -1.2749   -1.2916   -1.2848 H         1 MOL         0.0392
+     16 H8          1.0330   -0.7505   -0.5352 H         1 MOL         0.0414
+     17 H9          0.4187   -0.2101    1.0297 H         1 MOL         0.0414
+     18 H10        -0.9259    1.5649   -0.0871 H         1 MOL         0.0413
+     19 H11        -0.3470    1.0243   -1.6650 H         1 MOL         0.0413
+     20 H12         2.0015    1.5362   -0.9944 H         1 MOL         0.0537
+     21 H13         1.4476    2.0394    0.6021 H         1 MOL         0.0537
+     22 H14         0.0711    3.8607   -0.4386 H         1 MOL         0.0714
+     23 H15         0.5985    3.3493   -2.0441 H         1 MOL         0.0714
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    7    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
+    20    6   21 1
+    21    7   22 1
+    22    7   23 1
diff --git a/mol2files_sybyl/mobley_4762983.mol2 b/tripos_mol2/mobley_4762983.mol2
similarity index 76%
rename from mol2files_sybyl/mobley_4762983.mol2
rename to tripos_mol2/mobley_4762983.mol2
index 4dec266a..8db3f097 100644
--- a/mol2files_sybyl/mobley_4762983.mol2
+++ b/tripos_mol2/mobley_4762983.mol2
@@ -1,31 +1,31 @@
 @<TRIPOS>MOLECULE
-hept_1_ene
+hept-1-ene
    21    20     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -3.6720   -1.4198   -0.8263 C.2       1 MOL        -0.2247
-      2 C2         -2.7765   -2.3792   -0.5673 C.2       1 MOL        -0.1640
-      3 C3          0.7465   -3.8208    4.5458 C.3       1 MOL        -0.0896
-      4 C4         -1.5981   -2.2028    0.3447 C.3       1 MOL        -0.0490
-      5 C5         -0.4544   -3.9817    3.6273 C.3       1 MOL        -0.0778
-      6 C6         -1.6082   -3.1713    1.5317 C.3       1 MOL        -0.0726
-      7 C7         -0.4177   -2.9764    2.4757 C.3       1 MOL        -0.0774
-      8 H1         -4.5098   -1.5909   -1.4930 H         1 MOL         0.1104
-      9 H2         -3.5751   -0.4407   -0.3704 H         1 MOL         0.1104
-     10 H3         -2.8941   -3.3460   -1.0499 H         1 MOL         0.1177
-     11 H4          0.7717   -2.8191    4.9869 H         1 MOL         0.0316
-     12 H5          1.6819   -3.9797    3.9999 H         1 MOL         0.0316
-     13 H6          0.7007   -4.5497    5.3609 H         1 MOL         0.0316
-     14 H7         -0.6885   -2.3782   -0.2426 H         1 MOL         0.0444
-     15 H8         -1.5369   -1.1716    0.7134 H         1 MOL         0.0444
-     16 H9         -1.3733   -3.8471    4.2098 H         1 MOL         0.0373
-     17 H10        -0.4684   -5.0033    3.2302 H         1 MOL         0.0373
-     18 H11        -1.5905   -4.1958    1.1394 H         1 MOL         0.0402
-     19 H12        -2.5456   -3.0644    2.0920 H         1 MOL         0.0402
-     20 H13        -0.4242   -1.9594    2.8846 H         1 MOL         0.0392
-     21 H14         0.5178   -3.0948    1.9155 H         1 MOL         0.0392
+      1 C1         -3.6720   -1.4198   -0.8263 C.2       1 MOL        -0.2237
+      2 C2         -2.7765   -2.3792   -0.5673 C.2       1 MOL        -0.1602
+      3 C3          0.7465   -3.8208    4.5458 C.3       1 MOL        -0.0931
+      4 C4         -1.5981   -2.2028    0.3447 C.3       1 MOL        -0.0525
+      5 C5         -0.4544   -3.9817    3.6273 C.3       1 MOL        -0.0784
+      6 C6         -1.6082   -3.1713    1.5317 C.3       1 MOL        -0.0725
+      7 C7         -0.4177   -2.9764    2.4757 C.3       1 MOL        -0.0767
+      8 H1         -4.5098   -1.5909   -1.4930 H         1 MOL         0.1101
+      9 H2         -3.5751   -0.4407   -0.3704 H         1 MOL         0.1101
+     10 H3         -2.8941   -3.3460   -1.0499 H         1 MOL         0.1165
+     11 H4          1.6829   -3.9497    3.9935 H         1 MOL         0.0327
+     12 H5          0.7215   -4.5557    5.3566 H         1 MOL         0.0327
+     13 H6          0.7507   -2.8217    4.9927 H         1 MOL         0.0327
+     14 H7         -0.6885   -2.3782   -0.2426 H         1 MOL         0.0433
+     15 H8         -1.5369   -1.1716    0.7134 H         1 MOL         0.0433
+     16 H9         -1.3733   -3.8471    4.2098 H         1 MOL         0.0369
+     17 H10        -0.4684   -5.0033    3.2302 H         1 MOL         0.0369
+     18 H11        -1.5905   -4.1958    1.1394 H         1 MOL         0.0408
+     19 H12        -2.5456   -3.0644    2.0920 H         1 MOL         0.0408
+     20 H13        -0.4242   -1.9594    2.8846 H         1 MOL         0.0400
+     21 H14         0.5178   -3.0948    1.9155 H         1 MOL         0.0400
 @<TRIPOS>BOND
      1    1    2 2
      2    2    4 1
diff --git a/tripos_mol2/mobley_4780078.mol2 b/tripos_mol2/mobley_4780078.mol2
new file mode 100644
index 00000000..c02184a4
--- /dev/null
+++ b/tripos_mol2/mobley_4780078.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+2,4-dimethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0976
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.2070
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1021
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1070
+      5 C5          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0945
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1173
+      7 C7          4.0732   -2.2449   -0.1125 C.3       1 MOL        -0.0482
+      8 C8          1.7695   -1.1114    4.1682 C.3       1 MOL        -0.0451
+      9 O1         -0.2965    0.0820    2.5967 O.3       1 MOL        -0.4983
+     10 H1          1.9101   -1.0160   -1.1988 H         1 MOL         0.1325
+     11 H2          0.0023   -0.0033   -0.0071 H         1 MOL         0.1304
+     12 H3          3.6862   -2.1161    2.5631 H         1 MOL         0.1334
+     13 H4          4.8653   -1.5025   -0.2692 H         1 MOL         0.0423
+     14 H5          4.4930   -3.0877    0.4520 H         1 MOL         0.0423
+     15 H6          3.7673   -2.6390   -1.0905 H         1 MOL         0.0423
+     16 H7          2.2587   -0.2200    4.5780 H         1 MOL         0.0473
+     17 H8          0.7392   -1.1481    4.5434 H         1 MOL         0.0473
+     18 H9          2.2821   -2.0006    4.5559 H         1 MOL         0.0473
+     19 H10        -0.9214    0.4485    1.9517 H         1 MOL         0.4174
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    5 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/mol2files_sybyl/mobley_4792268.mol2 b/tripos_mol2/mobley_4792268.mol2
similarity index 75%
rename from mol2files_sybyl/mobley_4792268.mol2
rename to tripos_mol2/mobley_4792268.mol2
index 2f067ad7..1e04f08c 100644
--- a/mol2files_sybyl/mobley_4792268.mol2
+++ b/tripos_mol2/mobley_4792268.mol2
@@ -1,27 +1,27 @@
 @<TRIPOS>MOLECULE
-pentanoic_acid
+pentanoic acid
    17    16     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.6524   -1.7675    3.5067 C.2       1 MOL         0.6338
+      1 C1          1.6524   -1.7675    3.5067 C.2       1 MOL         0.6377
       2 C2         -2.8811   -0.8826    1.4178 C.3       1 MOL        -0.0909
-      3 C3          0.8489   -0.8488    2.6143 C.3       1 MOL        -0.1240
-      4 C4         -1.4435   -0.4115    1.5738 C.3       1 MOL        -0.0798
-      5 C5         -0.6037   -1.3074    2.4860 C.3       1 MOL        -0.0756
-      6 O1          1.2197   -2.7566    4.0816 O.2       1 MOL        -0.5494
-      7 O2          2.9470   -1.3643    3.5965 O.3       1 MOL        -0.6116
-      8 H1         -3.4536   -0.1541    0.8345 H         1 MOL         0.0342
-      9 H2         -2.9346   -1.8412    0.8936 H         1 MOL         0.0342
-     10 H3         -3.3666   -0.9926    2.3925 H         1 MOL         0.0342
-     11 H4          0.8788    0.1579    3.0455 H         1 MOL         0.0784
-     12 H5          1.3299   -0.8350    1.6309 H         1 MOL         0.0784
-     13 H6         -1.4526    0.6012    1.9944 H         1 MOL         0.0427
-     14 H7         -0.9739   -0.3397    0.5859 H         1 MOL         0.0427
-     15 H8         -1.0685   -1.3182    3.4801 H         1 MOL         0.0546
-     16 H9         -0.6356   -2.3414    2.1203 H         1 MOL         0.0546
-     17 H10         3.5177   -1.9283    4.1614 H         1 MOL         0.4434
+      3 C3          0.8489   -0.8488    2.6143 C.3       1 MOL        -0.1271
+      4 C4         -1.4435   -0.4115    1.5738 C.3       1 MOL        -0.0945
+      5 C5         -0.6037   -1.3074    2.4860 C.3       1 MOL        -0.0695
+      6 O1          1.2197   -2.7566    4.0816 O.2       1 MOL        -0.5495
+      7 O2          2.9470   -1.3643    3.5965 O.3       1 MOL        -0.6164
+      8 H1         -2.9013   -1.8937    0.9986 H         1 MOL         0.0318
+      9 H2         -3.4000   -0.9132    2.3802 H         1 MOL         0.0318
+     10 H3         -3.4391   -0.2253    0.7435 H         1 MOL         0.0318
+     11 H4          0.8788    0.1579    3.0455 H         1 MOL         0.0805
+     12 H5          1.3299   -0.8350    1.6309 H         1 MOL         0.0805
+     13 H6         -1.4526    0.6012    1.9944 H         1 MOL         0.0578
+     14 H7         -0.9739   -0.3397    0.5859 H         1 MOL         0.0578
+     15 H8         -1.0685   -1.3182    3.4801 H         1 MOL         0.0481
+     16 H9         -0.6356   -2.3414    2.1203 H         1 MOL         0.0481
+     17 H10         3.5177   -1.9283    4.1614 H         1 MOL         0.4419
 @<TRIPOS>BOND
      1    1    3 1
      2    1    6 2
diff --git a/tripos_mol2/mobley_4845722.mol2 b/tripos_mol2/mobley_4845722.mol2
new file mode 100644
index 00000000..05beeed5
--- /dev/null
+++ b/tripos_mol2/mobley_4845722.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,2,3,4,5,6-hexachlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL         0.0262
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0262
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0262
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0262
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0262
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0262
+      7 Cl1         1.9387   -1.0098   -1.8552 Cl        1 MOL        -0.0262
+      8 Cl2        -0.4882    0.2802   -0.3397 Cl        1 MOL        -0.0262
+      9 Cl3         4.2693   -2.3475   -0.2338 Cl        1 MOL        -0.0262
+     10 Cl4        -0.5847    0.2322    2.7971 Cl        1 MOL        -0.0262
+     11 Cl5         4.1730   -2.3955    2.9028 Cl        1 MOL        -0.0262
+     12 Cl6         1.7463   -1.1045    4.4183 Cl        1 MOL        -0.0262
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    1    7 1
+     4    2    4 ar
+     5    2    8 1
+     6    3    5 ar
+     7    3    9 1
+     8    4    6 ar
+     9    4   10 1
+    10    5    6 ar
+    11    5   11 1
+    12    6   12 1
diff --git a/mol2files_sybyl/mobley_4850657.mol2 b/tripos_mol2/mobley_4850657.mol2
similarity index 62%
rename from mol2files_sybyl/mobley_4850657.mol2
rename to tripos_mol2/mobley_4850657.mol2
index 0db1423b..0da8356b 100644
--- a/mol2files_sybyl/mobley_4850657.mol2
+++ b/tripos_mol2/mobley_4850657.mol2
@@ -1,18 +1,18 @@
 @<TRIPOS>MOLECULE
-methanesulfonyl_chloride
+methanesulfonyl chloride
     8     7     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.7074   -0.5796    0.5951 C.3       1 MOL        -0.3811
-      2 O1          3.0013    0.3940    1.4088 O.2       1 MOL        -0.5803
-      3 O2          2.2829    0.7935   -0.9873 O.2       1 MOL        -0.5803
-      4 S1          2.3350   -0.0475    0.1959 S.o2      1 MOL         1.3455
-      5 Cl1         3.3748   -1.7137   -0.3936 Cl        1 MOL        -0.2194
-      6 H1          0.5409   -0.4094    1.6599 H         1 MOL         0.1386
-      7 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.1386
-      8 H3          0.6250   -1.6418    0.3600 H         1 MOL         0.1386
+      1 C1          0.7074   -0.5796    0.5951 C.3       1 MOL        -0.3871
+      2 O1          3.0013    0.3940    1.4088 O.2       1 MOL        -0.5817
+      3 O2          2.2829    0.7935   -0.9873 O.2       1 MOL        -0.5817
+      4 S1          2.3350   -0.0475    0.1959 S.o2      1 MOL         1.3568
+      5 Cl1         3.3748   -1.7137   -0.3936 Cl        1 MOL        -0.2250
+      6 H1          0.2177   -0.9084   -0.3230 H         1 MOL         0.1396
+      7 H2          0.7792   -1.4037    1.3064 H         1 MOL         0.1396
+      8 H3          0.1689    0.2607    1.0359 H         1 MOL         0.1396
 @<TRIPOS>BOND
      1    1    4 1
      2    2    4 2
diff --git a/tripos_mol2/mobley_486214.mol2 b/tripos_mol2/mobley_486214.mol2
new file mode 100644
index 00000000..ddd2b774
--- /dev/null
+++ b/tripos_mol2/mobley_486214.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+2,6-dimethoxyphenol
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1007
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1985
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1985
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0946
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0946
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0826
+      7 C7         -1.3115    0.6652    1.7883 C.3       1 MOL         0.1164
+      8 C8          4.9606   -2.7985    1.9292 C.3       1 MOL         0.1164
+      9 O1          1.7595   -1.0974    4.0384 O.3       1 MOL        -0.4747
+     10 O2         -0.2959    0.0789    2.6000 O.3       1 MOL        -0.3230
+     11 O3          3.8963   -2.2360    2.6940 O.3       1 MOL        -0.3230
+     12 H1          1.9183   -1.0201   -1.1979 H         1 MOL         0.1334
+     13 H2          0.0027   -0.0010   -0.0055 H         1 MOL         0.1401
+     14 H3          3.7587   -2.0756    0.0780 H         1 MOL         0.1401
+     15 H4         -2.0967    1.0772    2.4268 H         1 MOL         0.0451
+     16 H5         -1.7296   -0.0933    1.1217 H         1 MOL         0.0451
+     17 H6         -0.8709    1.4681    1.1924 H         1 MOL         0.0451
+     18 H7          5.7049   -3.2310    2.6022 H         1 MOL         0.0451
+     19 H8          5.4188   -2.0205    1.3134 H         1 MOL         0.0451
+     20 H9          4.5583   -3.5821    1.2828 H         1 MOL         0.0451
+     21 H10         2.5460   -1.5428    4.3896 H         1 MOL         0.4299
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    4   10 1
+     7    5    6 ar
+     8    5   11 1
+     9    6    9 1
+    10    7   10 1
+    11    8   11 1
+    12    1   12 1
+    13    2   13 1
+    14    3   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_4883284.mol2 b/tripos_mol2/mobley_4883284.mol2
new file mode 100644
index 00000000..ae1317f3
--- /dev/null
+++ b/tripos_mol2/mobley_4883284.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+aniline
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1737
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0933
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0933
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1911
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1911
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1388
+      7 N1          1.7568   -1.1003    4.0852 N.pl3     1 MOL        -0.8208
+      8 H1          1.9184   -1.0196   -1.1980 H         1 MOL         0.1296
+      9 H2          0.0003   -0.0001   -0.0001 H         1 MOL         0.1292
+     10 H3          3.7609   -2.0773    0.0835 H         1 MOL         0.1292
+     11 H4         -0.0810   -0.0346    2.4703 H         1 MOL         0.1302
+     12 H5          3.6911   -2.1183    2.5532 H         1 MOL         0.1302
+     13 H6          1.0021   -0.6448    4.5574 H         1 MOL         0.3879
+     14 H7          2.5279   -1.4875    4.5907 H         1 MOL         0.3879
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
+    13    7   13 1
+    14    7   14 1
diff --git a/tripos_mol2/mobley_4884177.mol2 b/tripos_mol2/mobley_4884177.mol2
new file mode 100644
index 00000000..10100552
--- /dev/null
+++ b/tripos_mol2/mobley_4884177.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+3-ethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2436
+      2 C2          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0946
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3883
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3964
+      5 C5          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.1901
+      6 C6          2.6848    0.9416    4.5649 C.3       1 MOL        -0.0904
+      7 C7          2.8852   -0.2665    3.6509 C.3       1 MOL        -0.0343
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6647
+      9 H1         -0.0000   -0.0001   -0.0002 H         1 MOL         0.1431
+     10 H2          2.0808    0.6373    1.2020 H         1 MOL         0.1360
+     11 H3         -1.5507   -1.6289    1.0916 H         1 MOL         0.0214
+     12 H4          0.8820   -1.9806    4.3900 H         1 MOL         0.0215
+     13 H5          2.3416    1.8115    3.9946 H         1 MOL         0.0378
+     14 H6          3.6201    1.2117    5.0651 H         1 MOL         0.0378
+     15 H7          1.9367    0.7292    5.3362 H         1 MOL         0.0378
+     16 H8          3.2299   -1.1204    4.2587 H         1 MOL         0.0488
+     17 H9          3.7155   -0.0543    2.9559 H         1 MOL         0.0488
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    8 ar
+     5    4    5 ar
+     6    4    8 ar
+     7    5    7 1
+     8    6    7 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    6   13 1
+    14    6   14 1
+    15    6   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/mol2files_sybyl/mobley_4893032.mol2 b/tripos_mol2/mobley_4893032.mol2
similarity index 74%
rename from mol2files_sybyl/mobley_4893032.mol2
rename to tripos_mol2/mobley_4893032.mol2
index 154f36cf..57c81bac 100644
--- a/mol2files_sybyl/mobley_4893032.mol2
+++ b/tripos_mol2/mobley_4893032.mol2
@@ -5,21 +5,21 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.7263    2.8961    5.1051 C.1       1 MOL         0.2176
-      2 C2          0.1482    0.9343    0.5521 C.3       1 MOL        -0.0921
-      3 C3          0.5466    1.6542    4.3415 C.3       1 MOL        -0.0290
-      4 C4          0.2523    0.6526    2.0425 C.3       1 MOL        -0.0805
-      5 C5          0.4020    1.9434    2.8476 C.3       1 MOL        -0.0743
-      6 N1          0.8675    3.8762    5.7100 N.1       1 MOL        -0.3772
-      7 H1          1.0448    1.4449    0.1861 H         1 MOL         0.0350
-      8 H2          0.0403   -0.0023   -0.0039 H         1 MOL         0.0350
-      9 H3         -0.7204    1.5629    0.3311 H         1 MOL         0.0350
-     10 H4         -0.3424    1.1271    4.7064 H         1 MOL         0.0721
-     11 H5          1.4049    0.9938    4.5114 H         1 MOL         0.0721
-     12 H6         -0.6430    0.1113    2.3697 H         1 MOL         0.0429
-     13 H7          1.1124   -0.0021    2.2251 H         1 MOL         0.0429
-     14 H8         -0.4709    2.5868    2.6771 H         1 MOL         0.0502
-     15 H9          1.2780    2.5004    2.4909 H         1 MOL         0.0502
+      1 C1          0.7263    2.8961    5.1051 C.1       1 MOL         0.2104
+      2 C2          0.1482    0.9343    0.5521 C.3       1 MOL        -0.0937
+      3 C3          0.5466    1.6542    4.3415 C.3       1 MOL        -0.0233
+      4 C4          0.2523    0.6526    2.0425 C.3       1 MOL        -0.0802
+      5 C5          0.4020    1.9434    2.8476 C.3       1 MOL        -0.0794
+      6 N1          0.8675    3.8762    5.7100 N.1       1 MOL        -0.3769
+      7 H1          1.0294    1.4755    0.1930 H         1 MOL         0.0365
+      8 H2          0.0752   -0.0040   -0.0066 H         1 MOL         0.0365
+      9 H3         -0.7395    1.5340    0.3270 H         1 MOL         0.0365
+     10 H4         -0.3424    1.1271    4.7064 H         1 MOL         0.0729
+     11 H5          1.4049    0.9938    4.5114 H         1 MOL         0.0729
+     12 H6         -0.6430    0.1113    2.3697 H         1 MOL         0.0412
+     13 H7          1.1124   -0.0021    2.2251 H         1 MOL         0.0412
+     14 H8         -0.4709    2.5868    2.6771 H         1 MOL         0.0528
+     15 H9          1.2780    2.5004    2.4909 H         1 MOL         0.0528
 @<TRIPOS>BOND
      1    1    3 1
      2    1    6 3
diff --git a/mol2files_sybyl/mobley_4924862.mol2 b/tripos_mol2/mobley_4924862.mol2
similarity index 57%
rename from mol2files_sybyl/mobley_4924862.mol2
rename to tripos_mol2/mobley_4924862.mol2
index 4a0493e0..2d5353e1 100644
--- a/mol2files_sybyl/mobley_4924862.mol2
+++ b/tripos_mol2/mobley_4924862.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-isoamyl_formate
+isopentyl formate
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.3181   -2.1660   -5.8535 C.2       1 MOL         0.6286
-      2 C2         -2.1890   -1.7197   -0.7224 C.3       1 MOL        -0.0887
-      3 C3         -0.2099   -3.2506   -0.7601 C.3       1 MOL        -0.0887
-      4 C4         -0.3808   -1.3238   -2.4187 C.3       1 MOL        -0.0933
-      5 C5         -1.1136   -2.0995   -3.5067 C.3       1 MOL         0.1372
-      6 C6         -0.6860   -1.8165   -0.9949 C.3       1 MOL        -0.0642
-      7 O1         -2.1123   -3.0935   -5.8506 O.2       1 MOL        -0.5404
-      8 O2         -0.7406   -1.5710   -4.7733 O.3       1 MOL        -0.4487
-      9 H1         -0.9535   -1.6723   -6.7675 H         1 MOL         0.0786
-     10 H2         -2.4199   -2.0310    0.3019 H         1 MOL         0.0340
-     11 H3         -2.7592   -2.3568   -1.4070 H         1 MOL         0.0340
-     12 H4         -2.5413   -0.6899   -0.8443 H         1 MOL         0.0340
-     13 H5         -0.6464   -3.9387   -1.4920 H         1 MOL         0.0340
-     14 H6         -0.4953   -3.5956    0.2396 H         1 MOL         0.0340
-     15 H7          0.8796   -3.3251   -0.8289 H         1 MOL         0.0340
-     16 H8          0.6985   -1.3957   -2.6079 H         1 MOL         0.0540
-     17 H9         -0.6213   -0.2567   -2.5134 H         1 MOL         0.0540
-     18 H10        -0.8430   -3.1597   -3.4801 H         1 MOL         0.0584
-     19 H11        -2.1983   -2.0026   -3.4059 H         1 MOL         0.0584
-     20 H12        -0.1722   -1.1627   -0.2788 H         1 MOL         0.0506
+      1 C1         -1.3181   -2.1660   -5.8535 C.2       1 MOL         0.6338
+      2 C2         -0.2765   -3.2843   -0.8538 C.3       1 MOL        -0.0959
+      3 C3          0.0168   -0.9791    0.0745 C.3       1 MOL        -0.0959
+      4 C4         -0.3808   -1.3238   -2.4187 C.3       1 MOL        -0.0910
+      5 C5         -1.1136   -2.0995   -3.5067 C.3       1 MOL         0.1253
+      6 C6         -0.6860   -1.8165   -0.9949 C.3       1 MOL        -0.0666
+      7 O1         -2.1123   -3.0935   -5.8506 O.2       1 MOL        -0.5428
+      8 O2         -0.7406   -1.5710   -4.7733 O.3       1 MOL        -0.4478
+      9 H1         -0.9535   -1.6723   -6.7675 H         1 MOL         0.0794
+     10 H2          0.8000   -3.4056   -1.0148 H         1 MOL         0.0369
+     11 H3         -0.8009   -3.9152   -1.5797 H         1 MOL         0.0369
+     12 H4         -0.5068   -3.6582    0.1495 H         1 MOL         0.0369
+     13 H5          1.1046   -1.0088   -0.0494 H         1 MOL         0.0369
+     14 H6         -0.2191   -1.3525    1.0769 H         1 MOL         0.0369
+     15 H7         -0.3029    0.0666    0.0356 H         1 MOL         0.0369
+     16 H8          0.6985   -1.3957   -2.6079 H         1 MOL         0.0512
+     17 H9         -0.6213   -0.2567   -2.5134 H         1 MOL         0.0512
+     18 H10        -0.8430   -3.1597   -3.4801 H         1 MOL         0.0644
+     19 H11        -2.1983   -2.0026   -3.4059 H         1 MOL         0.0644
+     20 H12        -1.7682   -1.7520   -0.8249 H         1 MOL         0.0486
 @<TRIPOS>BOND
      1    1    7 2
      2    1    8 1
diff --git a/tripos_mol2/mobley_49274.mol2 b/tripos_mol2/mobley_49274.mol2
new file mode 100644
index 00000000..dc5a24cf
--- /dev/null
+++ b/tripos_mol2/mobley_49274.mol2
@@ -0,0 +1,45 @@
+@<TRIPOS>MOLECULE
+hept-1-yne
+   19    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6172    1.4588    3.9940 C.1       1 MOL        -0.1629
+      2 C2          0.5605    0.6915    3.0725 C.1       1 MOL        -0.1387
+      3 C3         -0.5403   -0.7929   -2.9611 C.3       1 MOL        -0.0929
+      4 C4          0.4934   -0.2513    1.9473 C.3       1 MOL        -0.0021
+      5 C5         -0.4724    0.1755   -1.7910 C.3       1 MOL        -0.0786
+      6 C6          0.0440    0.4506    0.6659 C.3       1 MOL        -0.0758
+      7 C7          0.0088   -0.5187   -0.5171 C.3       1 MOL        -0.0798
+      8 H1          0.6681    2.1393    4.8116 H         1 MOL         0.1636
+      9 H2         -1.2126   -1.6242   -2.7268 H         1 MOL         0.0328
+     10 H3          0.4477   -1.2077   -3.1848 H         1 MOL         0.0328
+     11 H4         -0.9161   -0.2954   -3.8608 H         1 MOL         0.0328
+     12 H5          1.4780   -0.7085    1.7948 H         1 MOL         0.0581
+     13 H6         -0.2031   -1.0620    2.1909 H         1 MOL         0.0581
+     14 H7          0.2047    0.9994   -2.0449 H         1 MOL         0.0396
+     15 H8         -1.4652    0.6102   -1.6260 H         1 MOL         0.0396
+     16 H9         -0.9515    0.8889    0.8122 H         1 MOL         0.0470
+     17 H10         0.7243    1.2819    0.4401 H         1 MOL         0.0470
+     18 H11         1.0106   -0.9343   -0.6813 H         1 MOL         0.0396
+     19 H12        -0.6558   -1.3594   -0.2835 H         1 MOL         0.0396
+@<TRIPOS>BOND
+     1    1    2 3
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    7 1
+     6    6    7 1
+     7    1    8 1
+     8    3    9 1
+     9    3   10 1
+    10    3   11 1
+    11    4   12 1
+    12    4   13 1
+    13    5   14 1
+    14    5   15 1
+    15    6   16 1
+    16    6   17 1
+    17    7   18 1
+    18    7   19 1
diff --git a/tripos_mol2/mobley_4934872.mol2 b/tripos_mol2/mobley_4934872.mol2
new file mode 100644
index 00000000..4babfe55
--- /dev/null
+++ b/tripos_mol2/mobley_4934872.mol2
@@ -0,0 +1,68 @@
+@<TRIPOS>MOLECULE
+diethoxymethoxybenzene
+   30    30     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -5.3291    3.2299    3.9411 C.ar      1 MOL        -0.1319
+      2 C2         -5.2413    3.1905    2.5496 C.ar      1 MOL        -0.1232
+      3 C3         -4.3105    2.6809    4.7201 C.ar      1 MOL        -0.1232
+      4 C4         -4.1349    2.6020    1.9370 C.ar      1 MOL        -0.1353
+      5 C5         -3.2042    2.0924    4.1075 C.ar      1 MOL        -0.1353
+      6 C6         -3.1163    2.0530    2.7159 C.ar      1 MOL         0.0853
+      7 C7          1.8766    0.7040    0.6822 C.3       1 MOL        -0.1108
+      8 C8         -2.8915    1.1840   -2.5446 C.3       1 MOL        -0.1108
+      9 C9          0.3688    0.6232    0.7907 C.3       1 MOL         0.1436
+     10 C10        -2.2087    1.9959   -1.4646 C.3       1 MOL         0.1436
+     11 C11        -1.6086    1.9688    0.8331 C.3       1 MOL         0.5118
+     12 O1         -2.0314    1.4740    2.1154 O.3       1 MOL        -0.3480
+     13 O2         -0.1706    1.9379    0.7371 O.3       1 MOL        -0.4512
+     14 O3         -2.2391    1.2639   -0.2461 O.3       1 MOL        -0.4512
+     15 H1         -6.1901    3.6886    4.4184 H         1 MOL         0.1360
+     16 H2         -6.0344    3.6179    1.9428 H         1 MOL         0.1345
+     17 H3         -4.3796    2.7122    5.8036 H         1 MOL         0.1345
+     18 H4         -4.0732    2.5733    0.8525 H         1 MOL         0.1507
+     19 H5         -2.4146    1.6647    4.7193 H         1 MOL         0.1507
+     20 H6          2.1756    1.1656   -0.2629 H         1 MOL         0.0468
+     21 H7          2.2922    1.2896    1.5088 H         1 MOL         0.0468
+     22 H8          2.3219   -0.2945    0.7442 H         1 MOL         0.0468
+     23 H9         -2.3796    0.2299   -2.6979 H         1 MOL         0.0468
+     24 H10        -3.9349    0.9867   -2.2778 H         1 MOL         0.0468
+     25 H11        -2.9037    1.7344   -3.4913 H         1 MOL         0.0468
+     26 H12         0.0764    0.1606    1.7381 H         1 MOL         0.0398
+     27 H13        -0.0449    0.0385   -0.0364 H         1 MOL         0.0398
+     28 H14        -2.7255    2.9487   -1.3163 H         1 MOL         0.0398
+     29 H15        -1.1661    2.1914   -1.7324 H         1 MOL         0.0398
+     30 H16        -1.8654    3.0342    0.7774 H         1 MOL         0.0904
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6   12 1
+     8    7    9 1
+     9    8   10 1
+    10    9   13 1
+    11   10   14 1
+    12   11   12 1
+    13   11   13 1
+    14   11   14 1
+    15    1   15 1
+    16    2   16 1
+    17    3   17 1
+    18    4   18 1
+    19    5   19 1
+    20    7   20 1
+    21    7   21 1
+    22    7   22 1
+    23    8   23 1
+    24    8   24 1
+    25    8   25 1
+    26    9   26 1
+    27    9   27 1
+    28   10   28 1
+    29   10   29 1
+    30   11   30 1
diff --git a/tripos_mol2/mobley_4936555.mol2 b/tripos_mol2/mobley_4936555.mol2
new file mode 100644
index 00000000..232a2d0d
--- /dev/null
+++ b/tripos_mol2/mobley_4936555.mol2
@@ -0,0 +1,75 @@
+@<TRIPOS>MOLECULE
+2-(2,3-dimethylanilino)benzoic acid
+   33    34     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          3.1698   -0.6471    0.1607 C.ar      1 MOL        -0.1891
+      2 C2          3.3189    0.3874    1.0844 C.ar      1 MOL        -0.0652
+      3 C3          0.1183    1.9259    5.4821 C.ar      1 MOL        -0.1283
+      4 C4          2.5424   -1.8343    0.5384 C.ar      1 MOL        -0.0401
+      5 C5          0.2819    1.7143    6.8511 C.ar      1 MOL        -0.1240
+      6 C6          2.8408    0.2347    2.3858 C.ar      1 MOL        -0.1939
+      7 C7          0.6048    0.9906    4.5687 C.ar      1 MOL        -0.1353
+      8 C8          2.0643   -1.9870    1.8398 C.ar      1 MOL        -0.2101
+      9 C9          0.9322    0.5674    7.3066 C.ar      1 MOL        -0.0773
+     10 C10         1.4188   -0.3678    6.3933 C.ar      1 MOL        -0.0580
+     11 C11         2.2134   -0.9525    2.7636 C.ar      1 MOL         0.2438
+     12 C12         1.2551   -0.1562    5.0243 C.ar      1 MOL         0.1158
+     13 C13         1.4140   -3.2399    2.2035 C.2       1 MOL         0.6565
+     14 C14         1.0941    0.3654    8.7778 C.3       1 MOL        -0.0540
+     15 C15         2.1160   -1.5968    6.8863 C.3       1 MOL        -0.0553
+     16 N1          1.7380   -1.0876    4.0870 N.pl3     1 MOL        -0.6651
+     17 O1          0.5237   -3.3618    3.0484 O.2       1 MOL        -0.5613
+     18 O2          1.8975   -4.2973    1.4980 O.3       1 MOL        -0.5998
+     19 H1          3.5413   -0.5285   -0.8529 H         1 MOL         0.1380
+     20 H2          3.8081    1.3114    0.7902 H         1 MOL         0.1352
+     21 H3         -0.3885    2.8186    5.1274 H         1 MOL         0.1356
+     22 H4          2.4340   -2.6331   -0.1908 H         1 MOL         0.1424
+     23 H5         -0.1009    2.4491    7.5545 H         1 MOL         0.1337
+     24 H6          2.9628    1.0480    3.0966 H         1 MOL         0.1464
+     25 H7          0.4709    1.1664    3.5043 H         1 MOL         0.1472
+     26 H8          0.2360   -0.1837    9.1822 H         1 MOL         0.0455
+     27 H9          2.0076   -0.1988    9.0020 H         1 MOL         0.0455
+     28 H10         1.1744    1.3252    9.3029 H         1 MOL         0.0455
+     29 H11         1.3924   -2.4041    7.0412 H         1 MOL         0.0489
+     30 H12         2.8722   -1.9347    6.1687 H         1 MOL         0.0489
+     31 H13         2.6343   -1.4022    7.8322 H         1 MOL         0.0489
+     32 H14         1.7490   -2.0444    4.4249 H         1 MOL         0.4377
+     33 H15         1.4654   -5.1456    1.7349 H         1 MOL         0.4415
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    6 ar
+     4    3    5 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   11 ar
+     9    7   12 ar
+    10    8   11 ar
+    11    8   13 1
+    12    9   10 ar
+    13    9   14 1
+    14   10   12 ar
+    15   10   15 1
+    16   11   16 1
+    17   12   16 1
+    18   13   17 2
+    19   13   18 1
+    20    1   19 1
+    21    2   20 1
+    22    3   21 1
+    23    4   22 1
+    24    5   23 1
+    25    6   24 1
+    26    7   25 1
+    27   14   26 1
+    28   14   27 1
+    29   14   28 1
+    30   15   29 1
+    31   15   30 1
+    32   15   31 1
+    33   16   32 1
+    34   18   33 1
diff --git a/tripos_mol2/mobley_4964807.mol2 b/tripos_mol2/mobley_4964807.mol2
new file mode 100644
index 00000000..b8f9a75a
--- /dev/null
+++ b/tripos_mol2/mobley_4964807.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+acetonyl nitrate
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.7473    1.0396   -0.6554 C.2       1 MOL         0.5666
+      2 C2         -0.4757    0.2870   -0.9447 C.3       1 MOL        -0.1947
+      3 C3         -2.8085    0.2895    0.1212 C.3       1 MOL         0.0183
+      4 N1         -4.9963    0.4564    1.0410 N.pl3     1 MOL         0.3724
+      5 O1         -4.7198   -0.6965    1.3747 O.3       1 MOL        -0.1600
+      6 O2         -1.9035    2.1996   -1.0338 O.2       1 MOL        -0.5066
+      7 O3         -6.0232    1.1080    1.2451 O.2       1 MOL        -0.1600
+      8 O4         -3.9499    1.0979    0.3143 O.3       1 MOL        -0.3501
+      9 H1         -0.5677   -0.2403   -1.8984 H         1 MOL         0.0760
+     10 H2          0.3589    0.9893   -1.0084 H         1 MOL         0.0760
+     11 H3         -0.2946   -0.4439   -0.1528 H         1 MOL         0.0760
+     12 H4         -2.4119   -0.0099    1.0952 H         1 MOL         0.0929
+     13 H5         -3.1045   -0.5973   -0.4453 H         1 MOL         0.0929
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    6 2
+     4    3    8 1
+     5    4    5 1
+     6    4    7 2
+     7    4    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
diff --git a/mol2files_sybyl/mobley_4983965.mol2 b/tripos_mol2/mobley_4983965.mol2
similarity index 60%
rename from mol2files_sybyl/mobley_4983965.mol2
rename to tripos_mol2/mobley_4983965.mol2
index 4d01f4db..6a8e5ea5 100644
--- a/mol2files_sybyl/mobley_4983965.mol2
+++ b/tripos_mol2/mobley_4983965.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-diethyl_sulfide
+ethylsulfanylethane
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.5033   -0.3033    1.1381 C.3       1 MOL        -0.0876
-      2 C2          5.4936    0.2991   -0.8463 C.3       1 MOL        -0.0876
-      3 C3          1.8518   -0.8681    0.7340 C.3       1 MOL        -0.0080
-      4 C4          4.3832   -0.5607   -0.2730 C.3       1 MOL        -0.0080
-      5 S1          2.9258    0.4446    0.0921 S.3       1 MOL        -0.3154
-      6 H1          0.6029    0.4491    1.9278 H         1 MOL         0.0416
-      7 H2         -0.0141    0.1517    0.2867 H         1 MOL         0.0416
-      8 H3         -0.1358   -1.1046    1.5239 H         1 MOL         0.0416
-      9 H4          5.1881    0.7788   -1.7823 H         1 MOL         0.0416
-     10 H5          5.8048    1.0774   -0.1413 H         1 MOL         0.0416
-     11 H6          6.3701   -0.3205   -1.0633 H         1 MOL         0.0416
-     12 H7          1.7267   -1.6313   -0.0402 H         1 MOL         0.0643
-     13 H8          2.3409   -1.3340    1.5948 H         1 MOL         0.0643
-     14 H9          4.7169   -1.0457    0.6494 H         1 MOL         0.0643
-     15 H10         4.1025   -1.3421   -0.9856 H         1 MOL         0.0643
+      1 C1          0.5033   -0.3033    1.1381 C.3       1 MOL        -0.0845
+      2 C2          5.4936    0.2991   -0.8463 C.3       1 MOL        -0.0844
+      3 C3          1.8518   -0.8681    0.7340 C.3       1 MOL        -0.0083
+      4 C4          4.3832   -0.5607   -0.2730 C.3       1 MOL        -0.0083
+      5 S1          2.9258    0.4446    0.0921 S.3       1 MOL        -0.3126
+      6 H1          0.6047    0.4638    1.9134 H         1 MOL         0.0456
+      7 H2         -0.0229    0.1334    0.2826 H         1 MOL         0.0456
+      8 H3         -0.1285   -1.1009    1.5431 H         1 MOL         0.0456
+      9 H4          5.1811    0.7950   -1.7715 H         1 MOL         0.0456
+     10 H5          5.8189    1.0644   -0.1335 H         1 MOL         0.0456
+     11 H6          6.3628   -0.3238   -1.0826 H         1 MOL         0.0456
+     12 H7          1.7267   -1.6313   -0.0402 H         1 MOL         0.0561
+     13 H8          2.3409   -1.3340    1.5948 H         1 MOL         0.0561
+     14 H9          4.7169   -1.0457    0.6494 H         1 MOL         0.0561
+     15 H10         4.1025   -1.3421   -0.9856 H         1 MOL         0.0561
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_5003962.mol2 b/tripos_mol2/mobley_5003962.mol2
new file mode 100644
index 00000000..509e74c6
--- /dev/null
+++ b/tripos_mol2/mobley_5003962.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+2-aminoanthracene-9,10-dione
+   26    28     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2904   -1.6865   -0.3516 C.ar      1 MOL        -0.1166
+      2 C2          0.9563   -0.4630    0.2256 C.ar      1 MOL        -0.1196
+      3 C3          2.5179   -2.2839   -0.0640 C.ar      1 MOL        -0.0889
+      4 C4          1.8484    0.1684    1.0928 C.ar      1 MOL        -0.0870
+      5 C5          6.8845   -2.2140    2.3149 C.ar      1 MOL        -0.0421
+      6 C6          7.7766   -1.5826    3.1822 C.ar      1 MOL        -0.1926
+      7 C7          6.2150    0.2382    3.4720 C.ar      1 MOL        -0.1580
+      8 C8          3.4160   -1.6538    0.8057 C.ar      1 MOL        -0.1240
+      9 C9          3.0812   -0.4277    1.3842 C.ar      1 MOL        -0.1294
+     10 C10         5.6516   -1.6180    2.0237 C.ar      1 MOL        -0.1826
+     11 C11         5.3168   -0.3919    2.6022 C.ar      1 MOL        -0.0823
+     12 C12         7.4425   -0.3591    3.7594 C.ar      1 MOL         0.1700
+     13 C13         4.7134   -2.2938    1.1043 C.2       1 MOL         0.5909
+     14 C14         4.0194    0.2481    2.3036 C.2       1 MOL         0.5834
+     15 N1          8.3469    0.2762    4.6363 N.pl3     1 MOL        -0.8259
+     16 O1          5.0071   -3.3693    0.5971 O.2       1 MOL        -0.5365
+     17 O2          3.7251    1.3235    2.8104 O.2       1 MOL        -0.5272
+     18 H1          0.5938   -2.1769   -1.0254 H         1 MOL         0.1408
+     19 H2         -0.0006   -0.0005    0.0012 H         1 MOL         0.1409
+     20 H3          2.7545   -3.2381   -0.5270 H         1 MOL         0.1604
+     21 H4          1.5648    1.1220    1.5304 H         1 MOL         0.1588
+     22 H5          7.1687   -3.1676    1.8783 H         1 MOL         0.1589
+     23 H6          8.7307   -2.0551    3.4018 H         1 MOL         0.1406
+     24 H7          5.9679    1.1935    3.9297 H         1 MOL         0.1597
+     25 H8          9.2026   -0.1841    4.8715 H         1 MOL         0.4041
+     26 H9          8.0764    1.1300    5.0806 H         1 MOL         0.4041
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    8 ar
+     5    4    9 ar
+     6    5    6 ar
+     7    5   10 ar
+     8    6   12 ar
+     9    7   11 ar
+    10    7   12 ar
+    11    8    9 ar
+    12    8   13 1
+    13    9   14 1
+    14   10   11 ar
+    15   10   13 1
+    16   11   14 1
+    17   12   15 1
+    18   13   16 2
+    19   14   17 2
+    20    1   18 1
+    21    2   19 1
+    22    3   20 1
+    23    4   21 1
+    24    5   22 1
+    25    6   23 1
+    26    7   24 1
+    27   15   25 1
+    28   15   26 1
diff --git a/tripos_mol2/mobley_5006685.mol2 b/tripos_mol2/mobley_5006685.mol2
new file mode 100644
index 00000000..ae562034
--- /dev/null
+++ b/tripos_mol2/mobley_5006685.mol2
@@ -0,0 +1,58 @@
+@<TRIPOS>MOLECULE
+(4S)-4-isopropenylcyclohexene-1-carbaldehyde
+   25    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.5537   -0.4608   -0.5445 C.2       1 MOL        -0.1002
+      2 C2          1.6548   -0.1446   -1.4874 C.2       1 MOL        -0.2139
+      3 C3          6.7977   -0.0324   -2.9054 C.2       1 MOL        -0.2226
+      4 C4          0.2721    0.0838   -1.0609 C.2       1 MOL         0.5615
+      5 C5          5.7457   -0.8209   -2.6399 C.2       1 MOL        -0.1094
+      6 C6          4.0025   -0.7091   -0.8571 C.3       1 MOL        -0.0554
+      7 C7          1.9790   -0.0349   -2.9459 C.3       1 MOL        -0.0353
+      8 C8          3.3361   -0.6546   -3.2969 C.3       1 MOL        -0.0723
+      9 C9          4.4076   -0.2585   -2.2718 C.3       1 MOL        -0.0285
+     10 C10         5.8423   -2.3168   -2.6940 C.3       1 MOL        -0.0649
+     11 O1         -0.6200    0.3782   -1.8467 O.2       1 MOL        -0.5274
+     12 H1          2.2598   -0.5519    0.4979 H         1 MOL         0.1260
+     13 H2          7.7632   -0.4497   -3.1711 H         1 MOL         0.1135
+     14 H3          6.7179    1.0488   -2.8632 H         1 MOL         0.1135
+     15 H4          0.0916   -0.0275    0.0212 H         1 MOL        -0.0093
+     16 H5          4.6185   -0.1779   -0.1208 H         1 MOL         0.0597
+     17 H6          4.1990   -1.7804   -0.7197 H         1 MOL         0.0597
+     18 H7          1.2035   -0.5254   -3.5460 H         1 MOL         0.0627
+     19 H8          1.9804    1.0259   -3.2254 H         1 MOL         0.0627
+     20 H9          3.2380   -1.7486   -3.3299 H         1 MOL         0.0481
+     21 H10         3.6256   -0.3356   -4.3059 H         1 MOL         0.0481
+     22 H11         4.5008    0.8352   -2.2755 H         1 MOL         0.0551
+     23 H12         6.1313   -2.7144   -1.7157 H         1 MOL         0.0428
+     24 H13         4.8764   -2.7496   -2.9739 H         1 MOL         0.0428
+     25 H14         6.5843   -2.6564   -3.4245 H         1 MOL         0.0428
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    6 1
+     3    2    4 1
+     4    2    7 1
+     5    3    5 2
+     6    4   11 2
+     7    5    9 1
+     8    5   10 1
+     9    6    9 1
+    10    7    8 1
+    11    8    9 1
+    12    1   12 1
+    13    3   13 1
+    14    3   14 1
+    15    4   15 1
+    16    6   16 1
+    17    6   17 1
+    18    7   18 1
+    19    7   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23   10   23 1
+    24   10   24 1
+    25   10   25 1
diff --git a/tripos_mol2/mobley_5026370.mol2 b/tripos_mol2/mobley_5026370.mol2
new file mode 100644
index 00000000..43e90ca6
--- /dev/null
+++ b/tripos_mol2/mobley_5026370.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+pyridine-4-carbonitrile
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.3060    0.8582    1.0694 C.1       1 MOL         0.2254
+      2 C2          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2104
+      3 C3          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2104
+      4 C4         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3936
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3936
+      6 C6          1.3879   -0.0684    1.6522 C.ar      1 MOL         0.0227
+      7 N1          3.0517    1.6109    0.5961 N.1       1 MOL        -0.3439
+      8 N2         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6471
+      9 H1         -0.0133   -0.0084   -0.0019 H         1 MOL         0.1570
+     10 H2          2.5477   -0.3729    3.4592 H         1 MOL         0.1570
+     11 H3         -1.5511   -1.6289    1.0925 H         1 MOL         0.0312
+     12 H4          0.8893   -1.9760    4.3905 H         1 MOL         0.0312
+@<TRIPOS>BOND
+     1    1    6 1
+     2    1    7 3
+     3    2    4 ar
+     4    2    6 ar
+     5    3    5 ar
+     6    3    6 ar
+     7    4    8 ar
+     8    5    8 ar
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
diff --git a/mol2files_sybyl/mobley_5052949.mol2 b/tripos_mol2/mobley_5052949.mol2
similarity index 67%
rename from mol2files_sybyl/mobley_5052949.mol2
rename to tripos_mol2/mobley_5052949.mol2
index 340e2dc8..a83525c5 100644
--- a/mol2files_sybyl/mobley_5052949.mol2
+++ b/tripos_mol2/mobley_5052949.mol2
@@ -1,31 +1,31 @@
 @<TRIPOS>MOLECULE
-di_n_propyl_sulfide
+1-propylsulfanylpropane
    21    20     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.3672   -0.3200    3.3261 C.3       1 MOL        -0.0917
-      2 C2          6.2007   -3.4172    0.6460 C.3       1 MOL        -0.0917
-      3 C3          1.1200   -0.3490    3.6472 C.3       1 MOL        -0.0764
-      4 C4          5.7179   -2.5113    1.7694 C.3       1 MOL        -0.0764
-      5 C5          1.8811   -1.2098    2.6451 C.3       1 MOL        -0.0087
-      6 C6          4.2094   -2.3030    1.6966 C.3       1 MOL        -0.0087
-      7 S1          3.6528   -1.2294    3.0399 S.3       1 MOL        -0.3137
-      8 H1         -0.7955   -1.3269    3.3596 H         1 MOL         0.0358
-      9 H2         -0.9000    0.3001    4.0539 H         1 MOL         0.0358
-     10 H3         -0.5453    0.0968    2.3297 H         1 MOL         0.0358
-     11 H4          5.9715   -2.9843   -0.3330 H         1 MOL         0.0358
-     12 H5          7.2844   -3.5563    0.7106 H         1 MOL         0.0358
-     13 H6          5.7275   -4.4026    0.7059 H         1 MOL         0.0358
-     14 H7          1.2528   -0.7383    4.6639 H         1 MOL         0.0448
-     15 H8          1.5024    0.6788    3.6361 H         1 MOL         0.0448
-     16 H9          6.2405   -1.5499    1.6952 H         1 MOL         0.0448
-     17 H10         5.9954   -2.9631    2.7295 H         1 MOL         0.0448
-     18 H11         1.5110   -2.2400    2.6610 H         1 MOL         0.0683
-     19 H12         1.7568   -0.8214    1.6292 H         1 MOL         0.0683
-     20 H13         3.9285   -1.8411    0.7447 H         1 MOL         0.0683
-     21 H14         3.6830   -3.2595    1.7768 H         1 MOL         0.0683
+      1 C1         -0.3672   -0.3200    3.3261 C.3       1 MOL        -0.0928
+      2 C2          6.2007   -3.4172    0.6460 C.3       1 MOL        -0.0927
+      3 C3          1.1200   -0.3490    3.6472 C.3       1 MOL        -0.0703
+      4 C4          5.7179   -2.5113    1.7694 C.3       1 MOL        -0.0703
+      5 C5          1.8811   -1.2098    2.6451 C.3       1 MOL        -0.0073
+      6 C6          4.2094   -2.3030    1.6966 C.3       1 MOL        -0.0073
+      7 S1          3.6528   -1.2294    3.0399 S.3       1 MOL        -0.3138
+      8 H1         -0.5431    0.0639    2.3161 H         1 MOL         0.0353
+      9 H2         -0.7871   -1.3291    3.3839 H         1 MOL         0.0353
+     10 H3         -0.9092    0.3146    4.0347 H         1 MOL         0.0353
+     11 H4          5.7013   -4.3906    0.6849 H         1 MOL         0.0353
+     12 H5          5.9846   -2.9632   -0.3262 H         1 MOL         0.0353
+     13 H6          7.2810   -3.5818    0.7116 H         1 MOL         0.0353
+     14 H7          1.2528   -0.7383    4.6639 H         1 MOL         0.0541
+     15 H8          1.5024    0.6788    3.6361 H         1 MOL         0.0541
+     16 H9          6.2405   -1.5499    1.6952 H         1 MOL         0.0541
+     17 H10         5.9954   -2.9631    2.7295 H         1 MOL         0.0541
+     18 H11         1.5110   -2.2400    2.6610 H         1 MOL         0.0566
+     19 H12         1.7568   -0.8214    1.6292 H         1 MOL         0.0566
+     20 H13         3.9285   -1.8411    0.7447 H         1 MOL         0.0566
+     21 H14         3.6830   -3.2595    1.7768 H         1 MOL         0.0566
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_5056289.mol2 b/tripos_mol2/mobley_5056289.mol2
new file mode 100644
index 00000000..15db5d30
--- /dev/null
+++ b/tripos_mol2/mobley_5056289.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+(2S)-2-methyltetrahydrofuran
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9499   -0.4348    0.3331 C.3       1 MOL        -0.1121
+      2 C2          0.6909   -1.4844    1.3846 C.3       1 MOL        -0.1098
+      3 C3          1.5629   -1.2542   -0.7826 C.3       1 MOL         0.1233
+      4 C4          0.2544   -2.6641    0.5333 C.3       1 MOL         0.1335
+      5 C5          0.5047   -4.0085    1.1886 C.3       1 MOL        -0.0969
+      6 O1          1.0007   -2.5718   -0.6918 O.3       1 MOL        -0.4289
+      7 H1          0.0002    0.0003   -0.0002 H         1 MOL         0.0546
+      8 H2          1.5977    0.3778    0.6718 H         1 MOL         0.0546
+      9 H3          1.6225   -1.7070    1.9190 H         1 MOL         0.0560
+     10 H4         -0.0633   -1.1874    2.1185 H         1 MOL         0.0560
+     11 H5          1.3606   -0.8342   -1.7719 H         1 MOL         0.0465
+     12 H6          2.6470   -1.3459   -0.6568 H         1 MOL         0.0465
+     13 H7         -0.8070   -2.5719    0.2731 H         1 MOL         0.0447
+     14 H8          1.5598   -4.1120    1.4526 H         1 MOL         0.0440
+     15 H9          0.2353   -4.8192    0.5076 H         1 MOL         0.0440
+     16 H10        -0.0927   -4.1050    2.0982 H         1 MOL         0.0440
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    6 1
+     5    4    5 1
+     6    4    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    5   15 1
+    16    5   16 1
diff --git a/tripos_mol2/mobley_5063386.mol2 b/tripos_mol2/mobley_5063386.mol2
new file mode 100644
index 00000000..eaeacbe5
--- /dev/null
+++ b/tripos_mol2/mobley_5063386.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+2-nitrophenol
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1617
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0637
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0537
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.2106
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1850
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1758
+      7 N1          3.9428   -2.2624    2.7208 N.pl3     1 MOL         0.3237
+      8 O1          4.9263   -1.5618    3.0580 O.3       1 MOL        -0.1912
+      9 O2          3.8664   -3.4832    2.9960 O.2       1 MOL        -0.1912
+     10 O3          1.7362   -1.0851    4.0376 O.3       1 MOL        -0.4797
+     11 H1          1.9186   -1.0197   -1.1980 H         1 MOL         0.1504
+     12 H2         -0.0001   -0.0002   -0.0000 H         1 MOL         0.1443
+     13 H3          3.7554   -2.0740    0.0698 H         1 MOL         0.1596
+     14 H4         -0.0798   -0.0357    2.4735 H         1 MOL         0.1478
+     15 H5          0.9249   -0.6459    4.3362 H         1 MOL         0.4352
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6   10 1
+     9    7    8 1
+    10    7    9 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15   10   15 1
diff --git a/tripos_mol2/mobley_5072416.mol2 b/tripos_mol2/mobley_5072416.mol2
new file mode 100644
index 00000000..cf348c15
--- /dev/null
+++ b/tripos_mol2/mobley_5072416.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+2-methoxyaniline
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0973
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1655
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1853
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1020
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1288
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0244
+      7 C7          2.3235    0.0188    4.7194 C.3       1 MOL         0.1133
+      8 N1          3.9335   -2.2572    2.7187 N.pl3     1 MOL        -0.8153
+      9 O1          1.7391   -1.0885    4.0371 O.3       1 MOL        -0.3503
+     10 H1          1.9187   -1.0191   -1.1978 H         1 MOL         0.1323
+     11 H2         -0.0000   -0.0005   -0.0001 H         1 MOL         0.1323
+     12 H3          3.7564   -2.0750    0.0725 H         1 MOL         0.1321
+     13 H4         -0.0796   -0.0362    2.4738 H         1 MOL         0.1424
+     14 H5          2.2065   -0.1137    5.7978 H         1 MOL         0.0405
+     15 H6          1.8358    0.9433    4.4002 H         1 MOL         0.0405
+     16 H7          3.3870    0.0667    4.4738 H         1 MOL         0.0405
+     17 H8          4.6717   -2.7029    2.2137 H         1 MOL         0.3942
+     18 H9          3.8762   -2.3120    3.7149 H         1 MOL         0.3942
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    8 1
+     8    6    9 1
+     9    7    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
diff --git a/tripos_mol2/mobley_5076071.mol2 b/tripos_mol2/mobley_5076071.mol2
new file mode 100644
index 00000000..0856f4ec
--- /dev/null
+++ b/tripos_mol2/mobley_5076071.mol2
@@ -0,0 +1,78 @@
+@<TRIPOS>MOLECULE
+N3,N3-diethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine
+   35    35     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL         0.0376
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.2785
+      3 C3          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.3267
+      4 C4          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.3515
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2435
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.2783
+      7 C7          5.2059   -1.4456    4.6259 C.3       1 MOL        -0.1235
+      8 C8          4.9885   -4.4215    2.4726 C.3       1 MOL        -0.1235
+      9 C9          5.0763   -1.4731    3.1409 C.3       1 MOL         0.2383
+     10 C10         3.8629   -3.6577    3.0828 C.3       1 MOL         0.2383
+     11 C11        -0.2882    0.1660   -0.2386 C.3       1 MOL         0.6958
+     12 N1         -0.3354    0.1006    2.6289 N.pl3     1 MOL        -0.8486
+     13 N2          3.9320   -2.2566    2.7315 N.pl3     1 MOL        -0.7939
+     14 N3          4.0084   -2.2076   -0.1069 N.pl3     1 MOL         0.3282
+     15 N4          1.7551   -1.0999    4.1020 N.pl3     1 MOL         0.3203
+     16 O1          5.0001   -1.4918   -0.3795 O.3       1 MOL        -0.1868
+     17 O2          2.2662   -0.1480    4.7333 O.3       1 MOL        -0.1878
+     18 O3          3.9403   -3.4133   -0.4413 O.2       1 MOL        -0.1868
+     19 O4          1.2065   -2.0696    4.6716 O.2       1 MOL        -0.1878
+     20 F1         -0.0862    0.0974   -1.5866 F         1 MOL        -0.2317
+     21 F2         -1.5105   -0.4039   -0.0296 F         1 MOL        -0.2317
+     22 F3         -0.4458    1.4908    0.0436 F         1 MOL        -0.2317
+     23 H1          1.9141   -1.0176   -1.2000 H         1 MOL         0.1817
+     24 H2          4.3180   -1.0000    5.0874 H         1 MOL         0.0490
+     25 H3          5.3512   -2.4559    5.0237 H         1 MOL         0.0490
+     26 H4          6.0749   -0.8408    4.9117 H         1 MOL         0.0490
+     27 H5          4.9601   -4.3530    1.3797 H         1 MOL         0.0490
+     28 H6          5.9536   -4.0487    2.8328 H         1 MOL         0.0490
+     29 H7          4.9107   -5.4803    2.7469 H         1 MOL         0.0490
+     30 H8          5.9662   -1.9192    2.6866 H         1 MOL         0.0513
+     31 H9          4.9472   -0.4619    2.7439 H         1 MOL         0.0513
+     32 H10         3.8973   -3.7304    4.1740 H         1 MOL         0.0513
+     33 H11         2.8996   -4.0416    2.7343 H         1 MOL         0.0513
+     34 H12        -1.0401    0.5609    2.0938 H         1 MOL         0.4584
+     35 H13        -0.3338    0.1222    3.6261 H         1 MOL         0.4584
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    3 ar
+     4    2   11 1
+     5    3    6 ar
+     6    3   12 1
+     7    4    5 ar
+     8    4    6 ar
+     9    4   13 1
+    10    5   14 1
+    11    6   15 1
+    12    7    9 1
+    13    8   10 1
+    14    9   13 1
+    15   10   13 1
+    16   11   20 1
+    17   11   21 1
+    18   11   22 1
+    19   14   16 1
+    20   14   18 2
+    21   15   17 1
+    22   15   19 2
+    23    1   23 1
+    24    7   24 1
+    25    7   25 1
+    26    7   26 1
+    27    8   27 1
+    28    8   28 1
+    29    8   29 1
+    30    9   30 1
+    31    9   31 1
+    32   10   32 1
+    33   10   33 1
+    34   12   34 1
+    35   12   35 1
diff --git a/mol2files_sybyl/mobley_5079234.mol2 b/tripos_mol2/mobley_5079234.mol2
similarity index 76%
rename from mol2files_sybyl/mobley_5079234.mol2
rename to tripos_mol2/mobley_5079234.mol2
index fe785703..7fdb9ac4 100644
--- a/mol2files_sybyl/mobley_5079234.mol2
+++ b/tripos_mol2/mobley_5079234.mol2
@@ -1,34 +1,34 @@
 @<TRIPOS>MOLECULE
-heptan_1_ol
+heptan-1-ol
    24    23     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.0122   -2.5402   -0.1882 C.3       1 MOL        -0.0898
-      2 C2          1.5978   -2.9985   -1.5783 C.3       1 MOL        -0.0781
-      3 C3          0.0762   -3.0068   -1.7315 C.3       1 MOL        -0.0770
-      4 C4         -0.3960   -3.5293   -3.0913 C.3       1 MOL        -0.0767
-      5 C5         -1.9190   -3.6070   -3.2176 C.3       1 MOL        -0.0760
-      6 C6         -2.3336   -4.1556   -4.5822 C.3       1 MOL        -0.1169
-      7 C7         -3.8475   -4.1981   -4.7344 C.3       1 MOL         0.1299
-      8 O1         -4.1654   -4.7016   -6.0245 O.3       1 MOL        -0.6005
-      9 H1          1.6501   -1.5273    0.0150 H         1 MOL         0.0318
-     10 H2          3.1031   -2.5353   -0.1005 H         1 MOL         0.0318
-     11 H3          1.6131   -3.2092    0.5810 H         1 MOL         0.0318
-     12 H4          1.9965   -4.0034   -1.7589 H         1 MOL         0.0377
-     13 H5          2.0517   -2.3292   -2.3167 H         1 MOL         0.0377
-     14 H6         -0.3183   -1.9963   -1.5687 H         1 MOL         0.0387
-     15 H7         -0.3586   -3.6441   -0.9513 H         1 MOL         0.0387
-     16 H8          0.0104   -2.8967   -3.8898 H         1 MOL         0.0392
-     17 H9          0.0265   -4.5313   -3.2368 H         1 MOL         0.0392
-     18 H10        -2.3586   -2.6124   -3.0838 H         1 MOL         0.0415
-     19 H11        -2.3215   -4.2506   -2.4260 H         1 MOL         0.0415
-     20 H12        -1.9265   -5.1643   -4.7263 H         1 MOL         0.0463
-     21 H13        -1.9049   -3.5418   -5.3843 H         1 MOL         0.0463
-     22 H14        -4.2785   -3.1968   -4.6355 H         1 MOL         0.0430
-     23 H15        -4.2970   -4.8556   -3.9835 H         1 MOL         0.0430
-     24 H16        -3.3613   -5.1252   -6.3663 H         1 MOL         0.3970
+      1 C1          2.0122   -2.5402   -0.1882 C.3       1 MOL        -0.0925
+      2 C2          1.5978   -2.9985   -1.5783 C.3       1 MOL        -0.0796
+      3 C3          0.0762   -3.0068   -1.7315 C.3       1 MOL        -0.0790
+      4 C4         -0.3960   -3.5293   -3.0913 C.3       1 MOL        -0.0776
+      5 C5         -1.9190   -3.6070   -3.2176 C.3       1 MOL        -0.0775
+      6 C6         -2.3336   -4.1556   -4.5822 C.3       1 MOL        -0.0854
+      7 C7         -3.8475   -4.1981   -4.7344 C.3       1 MOL         0.1324
+      8 O1         -4.1654   -4.7016   -6.0245 O.3       1 MOL        -0.6016
+      9 H1          1.6290   -1.5370    0.0245 H         1 MOL         0.0327
+     10 H2          3.1034   -2.5114   -0.1085 H         1 MOL         0.0327
+     11 H3          1.6340   -3.2231    0.5793 H         1 MOL         0.0327
+     12 H4          1.9965   -4.0034   -1.7589 H         1 MOL         0.0387
+     13 H5          2.0517   -2.3292   -2.3167 H         1 MOL         0.0387
+     14 H6         -0.3183   -1.9963   -1.5687 H         1 MOL         0.0384
+     15 H7         -0.3586   -3.6441   -0.9513 H         1 MOL         0.0384
+     16 H8          0.0104   -2.8967   -3.8898 H         1 MOL         0.0414
+     17 H9          0.0265   -4.5313   -3.2368 H         1 MOL         0.0414
+     18 H10        -2.3586   -2.6124   -3.0838 H         1 MOL         0.0391
+     19 H11        -2.3215   -4.2506   -2.4260 H         1 MOL         0.0391
+     20 H12        -1.9265   -5.1643   -4.7263 H         1 MOL         0.0549
+     21 H13        -1.9049   -3.5418   -5.3843 H         1 MOL         0.0549
+     22 H14        -4.2785   -3.1968   -4.6355 H         1 MOL         0.0200
+     23 H15        -4.2970   -4.8556   -3.9835 H         1 MOL         0.0200
+     24 H16        -5.1341   -4.7159   -6.0891 H         1 MOL         0.3978
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_5094777.mol2 b/tripos_mol2/mobley_5094777.mol2
new file mode 100644
index 00000000..f74f154d
--- /dev/null
+++ b/tripos_mol2/mobley_5094777.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+indane
+   19    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.9111   -1.1190    1.6051 C.ar      1 MOL        -0.1316
+      2 C2         -0.1942   -0.9896    0.4048 C.ar      1 MOL        -0.1316
+      3 C3         -1.1666   -2.3794    2.1497 C.ar      1 MOL        -0.1180
+      4 C4          0.2780   -2.1186   -0.2681 C.ar      1 MOL        -0.1180
+      5 C5         -0.7058   -3.4937    1.4690 C.ar      1 MOL        -0.0874
+      6 C6          0.0095   -3.3646    0.2726 C.ar      1 MOL        -0.0874
+      7 C7         -0.8216   -4.9308    1.8681 C.3       1 MOL        -0.0366
+      8 C8          0.4394   -4.7033   -0.2384 C.3       1 MOL        -0.0366
+      9 C9         -0.5014   -5.6348    0.5408 C.3       1 MOL        -0.0807
+     10 H1         -1.2646   -0.2284    2.1177 H         1 MOL         0.1291
+     11 H2         -0.0007   -0.0001   -0.0006 H         1 MOL         0.1291
+     12 H3         -1.7100   -2.4763    3.0833 H         1 MOL         0.1323
+     13 H4          0.8406   -2.0155   -1.1897 H         1 MOL         0.1323
+     14 H5         -0.0763   -5.1709    2.6332 H         1 MOL         0.0537
+     15 H6         -1.8225   -5.1884    2.2254 H         1 MOL         0.0537
+     16 H7          0.2979   -4.8057   -1.3178 H         1 MOL         0.0537
+     17 H8          1.4860   -4.8884    0.0246 H         1 MOL         0.0537
+     18 H9         -0.0739   -6.6313    0.6891 H         1 MOL         0.0451
+     19 H10        -1.4315   -5.7645   -0.0301 H         1 MOL         0.0451
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7    9 1
+    10    8    9 1
+    11    1   10 1
+    12    2   11 1
+    13    3   12 1
+    14    4   13 1
+    15    7   14 1
+    16    7   15 1
+    17    8   16 1
+    18    8   17 1
+    19    9   18 1
+    20    9   19 1
diff --git a/tripos_mol2/mobley_5110043.mol2 b/tripos_mol2/mobley_5110043.mol2
new file mode 100644
index 00000000..e174468d
--- /dev/null
+++ b/tripos_mol2/mobley_5110043.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+2,6-dimethylnaphthalene
+   24    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1169
+      2 C2          3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.1168
+      3 C3         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1246
+      4 C4          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.1246
+      5 C5          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1204
+      6 C6          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1204
+      7 C7          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0353
+      8 C8          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0353
+      9 C9          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.0761
+     10 C10         3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.0761
+     11 C11        -0.1315    0.3832   -0.0149 C.3       1 MOL        -0.0538
+     12 C12         3.5039   -6.7276   -0.1674 C.3       1 MOL        -0.0538
+     13 H1         -0.7269   -4.1249    0.9035 H         1 MOL         0.1318
+     14 H2          4.0993   -2.2194   -1.0864 H         1 MOL         0.1318
+     15 H3         -1.5095   -1.8014    0.8122 H         1 MOL         0.1309
+     16 H4          4.8826   -4.5426   -0.9927 H         1 MOL         0.1309
+     17 H5          1.0723   -5.8038    0.5395 H         1 MOL         0.1318
+     18 H6          2.3010   -0.5401   -0.7193 H         1 MOL         0.1318
+     19 H7          0.0810    0.8957    0.9313 H         1 MOL         0.0442
+     20 H8          0.3534    0.9386   -0.8281 H         1 MOL         0.0442
+     21 H9         -1.2126    0.4282   -0.2001 H         1 MOL         0.0442
+     22 H10         3.9631   -6.9375    0.8063 H         1 MOL         0.0442
+     23 H11         2.6797   -7.4356   -0.3235 H         1 MOL         0.0442
+     24 H12         4.2456   -6.9254   -0.9521 H         1 MOL         0.0442
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    7 ar
+     3    2    4 ar
+     4    2    8 ar
+     5    3    9 ar
+     6    4   10 ar
+     7    5    7 ar
+     8    5   10 ar
+     9    6    8 ar
+    10    6    9 ar
+    11    7    8 ar
+    12    9   11 1
+    13   10   12 1
+    14    1   13 1
+    15    2   14 1
+    16    3   15 1
+    17    4   16 1
+    18    5   17 1
+    19    6   18 1
+    20   11   19 1
+    21   11   20 1
+    22   11   21 1
+    23   12   22 1
+    24   12   23 1
+    25   12   24 1
diff --git a/tripos_mol2/mobley_511661.mol2 b/tripos_mol2/mobley_511661.mol2
new file mode 100644
index 00000000..5941ff34
--- /dev/null
+++ b/tripos_mol2/mobley_511661.mol2
@@ -0,0 +1,27 @@
+@<TRIPOS>MOLECULE
+buta-1,3-diene
+   10     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.0635   -0.9856   -0.6119 C.2       1 MOL        -0.2089
+      2 C2         -2.2248   -1.9321    2.7408 C.2       1 MOL        -0.2088
+      3 C3         -1.7559   -1.5851    0.3632 C.2       1 MOL        -0.1370
+      4 C4         -1.5320   -1.3323    1.7662 C.2       1 MOL        -0.1370
+      5 H1         -1.2497   -1.1918   -1.6608 H         1 MOL         0.1122
+      6 H2         -0.2874   -0.2674   -0.3689 H         1 MOL         0.1122
+      7 H3         -2.0388   -1.7261    3.7898 H         1 MOL         0.1122
+      8 H4         -3.0010   -2.6500    2.4977 H         1 MOL         0.1122
+      9 H5         -2.5287   -2.2995    0.0923 H         1 MOL         0.1215
+     10 H6         -0.7600   -0.6170    2.0371 H         1 MOL         0.1215
+@<TRIPOS>BOND
+     1    1    3 2
+     2    2    4 2
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
+     8    3    9 1
+     9    4   10 1
diff --git a/tripos_mol2/mobley_5123639.mol2 b/tripos_mol2/mobley_5123639.mol2
new file mode 100644
index 00000000..3aba29f8
--- /dev/null
+++ b/tripos_mol2/mobley_5123639.mol2
@@ -0,0 +1,49 @@
+@<TRIPOS>MOLECULE
+(2R)-4-methylpentan-2-ol
+   21    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.0223    0.4225   -0.1632 C.3       1 MOL        -0.0908
+      2 C2         -2.7720    0.9158   -1.8831 C.3       1 MOL        -0.0908
+      3 C3          1.5122   -0.0674   -2.8191 C.3       1 MOL        -0.1285
+      4 C4         -0.3932    1.5685   -2.3523 C.3       1 MOL        -0.0742
+      5 C5         -1.3046    0.5383   -1.6612 C.3       1 MOL        -0.0651
+      6 C6          1.1132    1.2947   -2.2678 C.3       1 MOL         0.1420
+      7 O1          1.7735    2.3047   -3.0334 O.3       1 MOL        -0.6052
+      8 H1         -1.1649    1.3831    0.3430 H         1 MOL         0.0342
+      9 H2          0.0020    0.0863    0.0240 H         1 MOL         0.0342
+     10 H3         -1.6927   -0.3077    0.3030 H         1 MOL         0.0342
+     11 H4         -2.9924    1.8954   -1.4459 H         1 MOL         0.0342
+     12 H5         -3.0023    0.9695   -2.9525 H         1 MOL         0.0342
+     13 H6         -3.4454    0.1814   -1.4280 H         1 MOL         0.0342
+     14 H7          1.1710   -0.1858   -3.8533 H         1 MOL         0.0423
+     15 H8          2.6029   -0.1686   -2.8361 H         1 MOL         0.0423
+     16 H9          1.1054   -0.8851   -2.2179 H         1 MOL         0.0423
+     17 H10        -0.5859    2.5666   -1.9347 H         1 MOL         0.0544
+     18 H11        -0.6765    1.6478   -3.4111 H         1 MOL         0.0544
+     19 H12        -1.1481   -0.4456   -2.1188 H         1 MOL         0.0447
+     20 H13         1.4611    1.3970   -1.2349 H         1 MOL         0.0299
+     21 H14         2.7236    2.1458   -2.9319 H         1 MOL         0.3973
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    5 1
+     3    3    6 1
+     4    4    5 1
+     5    4    6 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    6   20 1
+    20    7   21 1
diff --git a/tripos_mol2/mobley_5157661.mol2 b/tripos_mol2/mobley_5157661.mol2
new file mode 100644
index 00000000..0e906627
--- /dev/null
+++ b/tripos_mol2/mobley_5157661.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+isobutane
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6623   -0.3793   -0.7853 C.3       1 MOL        -0.0892
+      2 C2         -0.0690    1.4478   -2.3443 C.3       1 MOL        -0.0892
+      3 C3          1.0050   -0.6288   -3.2598 C.3       1 MOL        -0.0892
+      4 C4          0.1007   -0.0597   -2.1688 C.3       1 MOL        -0.0706
+      5 H1          1.6514    0.0694   -0.6429 H         1 MOL         0.0328
+      6 H2          0.0013    0.0023   -0.0000 H         1 MOL         0.0328
+      7 H3          0.7580   -1.4612   -0.6452 H         1 MOL         0.0328
+      8 H4          0.8912    1.9690   -2.2639 H         1 MOL         0.0328
+      9 H5         -0.7401    1.8548   -1.5807 H         1 MOL         0.0328
+     10 H6         -0.4985    1.6788   -3.3249 H         1 MOL         0.0328
+     11 H7          2.0076   -0.1898   -3.2157 H         1 MOL         0.0328
+     12 H8          0.5901   -0.4267   -4.2530 H         1 MOL         0.0328
+     13 H9          1.1058   -1.7142   -3.1540 H         1 MOL         0.0328
+     14 H10        -0.8858   -0.5306   -2.2580 H         1 MOL         0.0429
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
diff --git a/tripos_mol2/mobley_5200358.mol2 b/tripos_mol2/mobley_5200358.mol2
new file mode 100644
index 00000000..b66307dd
--- /dev/null
+++ b/tripos_mol2/mobley_5200358.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+[(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.6040   -0.9448   -0.4694 C.2       1 MOL         0.3870
+      2 C2          0.0739   -1.6726   -2.5937 C.2       1 MOL         0.7577
+      3 C3          0.7673    0.3743    0.6883 C.3       1 MOL        -0.0937
+      4 C4          2.1055    1.3693   -1.1946 C.3       1 MOL        -0.0937
+      5 C5         -2.0344   -1.4810   -3.9053 C.3       1 MOL         0.0950
+      6 C6          2.6209    2.5903    1.6054 C.3       1 MOL        -0.0343
+      7 C7          2.1338    0.4195    0.0035 C.3       1 MOL        -0.0335
+      8 N1          1.9357   -1.6468   -1.3255 N.2       1 MOL        -0.3649
+      9 N2         -1.0630   -0.9820   -2.9593 N.am      1 MOL        -0.5663
+     10 O1          0.4023   -2.7776   -3.0147 O.2       1 MOL        -0.5321
+     11 O2          0.7848   -0.9340   -1.6877 O.3       1 MOL        -0.2498
+     12 S1          3.3859    1.0049    1.2061 S.3       1 MOL        -0.3019
+     13 H1          3.5510   -1.3244   -0.0399 H         1 MOL         0.0620
+     14 H2          0.4631    1.3761    1.0147 H         1 MOL         0.0498
+     15 H3         -0.0174    0.0064    0.0165 H         1 MOL         0.0498
+     16 H4          0.7797   -0.2670    1.5774 H         1 MOL         0.0498
+     17 H5          1.7718    2.3754   -0.9129 H         1 MOL         0.0498
+     18 H6          1.4482    1.0019   -1.9913 H         1 MOL         0.0498
+     19 H7          3.1095    1.4798   -1.6220 H         1 MOL         0.0498
+     20 H8         -1.7697   -1.1650   -4.9176 H         1 MOL         0.0486
+     21 H9         -3.0288   -1.0952   -3.6649 H         1 MOL         0.0486
+     22 H10        -2.0654   -2.5735   -3.8744 H         1 MOL         0.0486
+     23 H11         3.2321    3.1242    2.3372 H         1 MOL         0.0647
+     24 H12         1.6250    2.4267    2.0243 H         1 MOL         0.0647
+     25 H13         2.5331    3.1981    0.7016 H         1 MOL         0.0647
+     26 H14        -1.2263   -0.0718   -2.5400 H         1 MOL         0.3296
+@<TRIPOS>BOND
+     1    1    7 1
+     2    1    8 2
+     3    2    9 am
+     4    2   10 2
+     5    2   11 1
+     6    3    7 1
+     7    4    7 1
+     8    5    9 1
+     9    6   12 1
+    10    7   12 1
+    11    8   11 1
+    12    1   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    5   22 1
+    22    6   23 1
+    23    6   24 1
+    24    6   25 1
+    25    9   26 1
diff --git a/tripos_mol2/mobley_5220185.mol2 b/tripos_mol2/mobley_5220185.mol2
new file mode 100644
index 00000000..95f591c7
--- /dev/null
+++ b/tripos_mol2/mobley_5220185.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+2-ethylpyrazine
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.5571   -1.3073    0.7174 C.ar      1 MOL         0.2720
+      2 C2         -0.3211   -1.0181    0.1824 C.ar      1 MOL         0.2858
+      3 C3         -1.0772   -3.5410    0.6188 C.ar      1 MOL         0.2788
+      4 C4          0.1585   -3.2519    0.0831 C.ar      1 MOL         0.3008
+      5 C5          2.0249   -4.7153    0.8964 C.3       1 MOL        -0.0918
+      6 C6          1.1054   -4.3465   -0.2662 C.3       1 MOL        -0.1286
+      7 N1         -1.9573   -2.5739    0.9453 N.ar      1 MOL        -0.6251
+      8 N2          0.5588   -1.9852   -0.1444 N.ar      1 MOL        -0.6332
+      9 H1         -2.2637   -0.5296    0.9796 H         1 MOL         0.0327
+     10 H2         -0.0002    0.0000   -0.0002 H         1 MOL         0.0337
+     11 H3         -1.4057   -4.5568    0.8048 H         1 MOL         0.0329
+     12 H4          2.5896   -3.8427    1.2417 H         1 MOL         0.0410
+     13 H5          2.7417   -5.4860    0.5962 H         1 MOL         0.0410
+     14 H6          1.4489   -5.0999    1.7450 H         1 MOL         0.0410
+     15 H7          0.5546   -5.2466   -0.5864 H         1 MOL         0.0595
+     16 H8          1.7227   -4.0613   -1.1344 H         1 MOL         0.0595
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    7 ar
+     3    2    8 ar
+     4    3    4 ar
+     5    3    7 ar
+     6    4    6 1
+     7    4    8 ar
+     8    5    6 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    5   12 1
+    13    5   13 1
+    14    5   14 1
+    15    6   15 1
+    16    6   16 1
diff --git a/tripos_mol2/mobley_525934.mol2 b/tripos_mol2/mobley_525934.mol2
new file mode 100644
index 00000000..2f41dcdc
--- /dev/null
+++ b/tripos_mol2/mobley_525934.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+methanethiol
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2788    0.8226    0.6632 C.3       1 MOL        -0.0240
+      2 S1         -0.4279    2.3668    0.0544 S.3       1 MOL        -0.3627
+      3 H1         -0.0942    0.6141    1.6690 H         1 MOL         0.0635
+      4 H2          1.3683    0.9008    0.6963 H         1 MOL         0.0635
+      5 H3         -0.0007   -0.0001    0.0007 H         1 MOL         0.0635
+      6 H4          0.1845    2.3556   -1.1387 H         1 MOL         0.1962
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
+     5    2    6 1
diff --git a/tripos_mol2/mobley_5263791.mol2 b/tripos_mol2/mobley_5263791.mol2
new file mode 100644
index 00000000..8b682e54
--- /dev/null
+++ b/tripos_mol2/mobley_5263791.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+1-ethylnaphthalene
+   24    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1294
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1293
+      3 C3          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.1244
+      4 C4         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1180
+      5 C5          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1196
+      6 C6          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1219
+      7 C7          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.1299
+      8 C8          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0343
+      9 C9          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0291
+     10 C10         3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.0637
+     11 C11         4.0817   -1.5368   -2.6601 C.3       1 MOL        -0.0926
+     12 C12         4.3825   -1.9565   -1.2260 C.3       1 MOL        -0.0398
+     13 H1         -1.5073   -1.7925    0.8097 H         1 MOL         0.1311
+     14 H2         -0.0002   -0.0000    0.0001 H         1 MOL         0.1314
+     15 H3          3.3726   -6.3442   -0.1818 H         1 MOL         0.1323
+     16 H4         -0.7268   -4.1249    0.9038 H         1 MOL         0.1319
+     17 H5          2.2793   -0.5228   -0.7155 H         1 MOL         0.1346
+     18 H6          1.0800   -5.8102    0.5367 H         1 MOL         0.1313
+     19 H7          4.8787   -4.5638   -0.9892 H         1 MOL         0.1310
+     20 H8          4.0990   -2.3989   -3.3355 H         1 MOL         0.0377
+     21 H9          4.8250   -0.8149   -3.0126 H         1 MOL         0.0377
+     22 H10         3.0935   -1.0706   -2.7357 H         1 MOL         0.0377
+     23 H11         4.3576   -1.0708   -0.5745 H         1 MOL         0.0478
+     24 H12         5.4122   -2.3385   -1.1666 H         1 MOL         0.0478
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6    8 ar
+     9    7   10 ar
+    10    8    9 ar
+    11    9   10 ar
+    12   10   12 1
+    13   11   12 1
+    14    1   13 1
+    15    2   14 1
+    16    3   15 1
+    17    4   16 1
+    18    5   17 1
+    19    6   18 1
+    20    7   19 1
+    21   11   20 1
+    22   11   21 1
+    23   11   22 1
+    24   12   23 1
+    25   12   24 1
diff --git a/tripos_mol2/mobley_52782.mol2 b/tripos_mol2/mobley_52782.mol2
new file mode 100644
index 00000000..818e1451
--- /dev/null
+++ b/tripos_mol2/mobley_52782.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+2-nitrooxyethyl nitrate
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1220
+      2 C2         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1220
+      3 N1          0.2900    0.8045    2.4748 N.pl3     1 MOL         0.3803
+      4 N2         -3.2407   -2.2932   -0.3530 N.pl3     1 MOL         0.3803
+      5 O1          1.0352    1.3795    1.6804 O.3       1 MOL        -0.1640
+      6 O2         -4.0528   -1.5556   -0.9129 O.3       1 MOL        -0.1640
+      7 O3          0.4016    0.6634    3.6948 O.2       1 MOL        -0.1640
+      8 O4         -3.2829   -3.5120   -0.1701 O.2       1 MOL        -0.1640
+      9 O5         -0.8526    0.2362    1.8472 O.3       1 MOL        -0.3471
+     10 O6         -2.1048   -1.5918    0.1373 O.3       1 MOL        -0.3471
+     11 H1         -0.8901    1.5299    0.2612 H         1 MOL         0.0864
+     12 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0864
+     13 H3         -2.2121   -0.0487   -1.2038 H         1 MOL         0.0864
+     14 H4         -3.0378    0.2178    0.3611 H         1 MOL         0.0864
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    9 1
+     3    2   10 1
+     4    3    5 1
+     5    3    7 2
+     6    3    9 1
+     7    4    6 1
+     8    4    8 2
+     9    4   10 1
+    10    1   11 1
+    11    1   12 1
+    12    2   13 1
+    13    2   14 1
diff --git a/tripos_mol2/mobley_5282042.mol2 b/tripos_mol2/mobley_5282042.mol2
new file mode 100644
index 00000000..f6d5ee85
--- /dev/null
+++ b/tripos_mol2/mobley_5282042.mol2
@@ -0,0 +1,98 @@
+@<TRIPOS>MOLECULE
+3-(5,6-dihydrodibenzo[1,2-d:2',1'-f][7]annulen-11-ylidene)-N,N-dimethyl-propan-1-amine
+   44    46     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          5.1335   -5.2266    2.6098 C.ar      1 MOL        -0.1342
+      2 C2          0.6084   -0.7918   -0.4271 C.ar      1 MOL        -0.1342
+      3 C3          6.1545   -5.1701    1.6742 C.ar      1 MOL        -0.1250
+      4 C4          1.0415   -0.7021   -1.7474 C.ar      1 MOL        -0.1250
+      5 C5          3.8346   -4.8810    2.2381 C.ar      1 MOL        -0.1188
+      6 C6          0.9570   -1.8977    0.3477 C.ar      1 MOL        -0.1188
+      7 C7          5.8727   -4.7647    0.3714 C.ar      1 MOL        -0.1349
+      8 C8          1.8263   -1.7166   -2.2954 C.ar      1 MOL        -0.1349
+      9 C9          3.5225   -4.4848    0.9186 C.ar      1 MOL        -0.0391
+     10 C10         1.7423   -2.9254   -0.1966 C.ar      1 MOL        -0.0391
+     11 C11         4.5638   -4.4198   -0.0338 C.ar      1 MOL        -0.0599
+     12 C12         2.1842   -2.8333   -1.5268 C.ar      1 MOL        -0.0599
+     13 C13         2.1181   -4.1029    0.6141 C.2       1 MOL        -0.0152
+     14 C14         1.1124   -4.9097    1.0052 C.2       1 MOL        -0.1461
+     15 C15         4.4302   -3.9644   -1.4762 C.3       1 MOL        -0.0323
+     16 C16         3.0419   -3.9235   -2.1164 C.3       1 MOL        -0.0323
+     17 C17        -3.4106   -6.7522    0.8468 C.3       1 MOL         0.1593
+     18 C18        -2.8258   -5.2620   -0.9447 C.3       1 MOL         0.1593
+     19 C19        -0.3325   -4.6184    0.7493 C.3       1 MOL        -0.0583
+     20 C20        -1.1743   -5.8891    0.6838 C.3       1 MOL         0.1757
+     21 N1         -2.5672   -5.6101    0.4611 N.3       1 MOL        -0.7420
+     22 H1          5.3412   -5.5466    3.6265 H         1 MOL         0.1327
+     23 H2         -0.0021   -0.0013   -0.0006 H         1 MOL         0.1327
+     24 H3          7.1666   -5.4487    1.9513 H         1 MOL         0.1308
+     25 H4          0.7660    0.1572   -2.3519 H         1 MOL         0.1308
+     26 H5          3.0585   -4.9382    2.9996 H         1 MOL         0.1315
+     27 H6          0.6079   -1.9505    1.3765 H         1 MOL         0.1315
+     28 H7          6.6917   -4.7205   -0.3447 H         1 MOL         0.1295
+     29 H8          2.1540   -1.6308   -3.3283 H         1 MOL         0.1295
+     30 H9          1.3629   -5.8143    1.5439 H         1 MOL         0.1264
+     31 H10         4.8280   -2.9418   -1.5350 H         1 MOL         0.0531
+     32 H11         5.0901   -4.5974   -2.0849 H         1 MOL         0.0531
+     33 H12         2.5566   -4.8946   -1.9547 H         1 MOL         0.0531
+     34 H13         3.1086   -3.8020   -3.2048 H         1 MOL         0.0531
+     35 H14        -3.2264   -7.0197    1.8906 H         1 MOL         0.0302
+     36 H15        -3.1863   -7.6174    0.2170 H         1 MOL         0.0302
+     37 H16        -4.4675   -6.4982    0.7298 H         1 MOL         0.0302
+     38 H17        -2.2039   -4.4137   -1.2422 H         1 MOL         0.0302
+     39 H18        -3.8768   -4.9924   -1.0802 H         1 MOL         0.0302
+     40 H19        -2.5956   -6.1117   -1.5931 H         1 MOL         0.0302
+     41 H20        -0.4613   -4.0396   -0.1736 H         1 MOL         0.0627
+     42 H21        -0.6986   -3.9920    1.5715 H         1 MOL         0.0627
+     43 H22        -1.1050   -6.4329    1.6314 H         1 MOL         0.0307
+     44 H23        -0.8360   -6.5563   -0.1160 H         1 MOL         0.0307
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   12 ar
+    11    9   11 ar
+    12    9   13 1
+    13   10   12 ar
+    14   10   13 1
+    15   11   15 1
+    16   12   16 1
+    17   13   14 2
+    18   14   19 1
+    19   15   16 1
+    20   17   21 1
+    21   18   21 1
+    22   19   20 1
+    23   20   21 1
+    24    1   22 1
+    25    2   23 1
+    26    3   24 1
+    27    4   25 1
+    28    5   26 1
+    29    6   27 1
+    30    7   28 1
+    31    8   29 1
+    32   14   30 1
+    33   15   31 1
+    34   15   32 1
+    35   16   33 1
+    36   16   34 1
+    37   17   35 1
+    38   17   36 1
+    39   17   37 1
+    40   18   38 1
+    41   18   39 1
+    42   18   40 1
+    43   19   41 1
+    44   19   42 1
+    45   20   43 1
+    46   20   44 1
diff --git a/tripos_mol2/mobley_5286200.mol2 b/tripos_mol2/mobley_5286200.mol2
new file mode 100644
index 00000000..8213826d
--- /dev/null
+++ b/tripos_mol2/mobley_5286200.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+1,4-dichlorobutane
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6108   -0.4634    0.0323 C.3       1 MOL        -0.0930
+      2 C2          0.5769    0.5054   -0.0200 C.3       1 MOL        -0.0930
+      3 C3         -0.8926   -0.9912    1.4362 C.3       1 MOL         0.0387
+      4 C4          0.8129    1.0904   -1.4097 C.3       1 MOL         0.0387
+      5 Cl1         0.4879   -1.8965    2.0981 Cl        1 MOL        -0.1939
+      6 Cl2         1.1753   -0.1698   -2.6114 Cl        1 MOL        -0.1939
+      7 H1         -0.4481   -1.3073   -0.6480 H         1 MOL         0.0576
+      8 H2         -1.5086    0.0584   -0.3216 H         1 MOL         0.0576
+      9 H3          1.4915    0.0106    0.3267 H         1 MOL         0.0576
+     10 H4          0.3864    1.3361    0.6709 H         1 MOL         0.0576
+     11 H5         -1.1233   -0.1747    2.1273 H         1 MOL         0.0666
+     12 H6         -1.7473   -1.6738    1.4161 H         1 MOL         0.0666
+     13 H7         -0.0618    1.6477   -1.7585 H         1 MOL         0.0666
+     14 H8          1.6674    1.7734   -1.3893 H         1 MOL         0.0666
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
diff --git a/mol2files_sybyl/mobley_5310099.mol2 b/tripos_mol2/mobley_5310099.mol2
similarity index 75%
rename from mol2files_sybyl/mobley_5310099.mol2
rename to tripos_mol2/mobley_5310099.mol2
index e9c23381..406a05b3 100644
--- a/mol2files_sybyl/mobley_5310099.mol2
+++ b/tripos_mol2/mobley_5310099.mol2
@@ -1,28 +1,28 @@
 @<TRIPOS>MOLECULE
-hex_1_ene
+hex-1-ene
    18    17     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.9435    0.3054    0.2521 C.2       1 MOL        -0.2255
-      2 C2          1.1781    1.2378    1.1820 C.2       1 MOL        -0.1638
-      3 C3         -1.0758    2.5855    5.4624 C.3       1 MOL        -0.0896
-      4 C4          0.1112    2.0898    1.8034 C.3       1 MOL        -0.0492
-      5 C5         -1.0224    2.7714    3.9544 C.3       1 MOL        -0.0784
-      6 C6          0.0871    1.9285    3.3247 C.3       1 MOL        -0.0727
-      7 H1          1.7608   -0.2749   -0.1620 H         1 MOL         0.1103
-      8 H2         -0.0586    0.1042   -0.1098 H         1 MOL         0.1103
-      9 H3          2.2021    1.4032    1.5071 H         1 MOL         0.1182
-     10 H4         -1.2675    1.5396    5.7224 H         1 MOL         0.0316
-     11 H5         -1.8777    3.1946    5.8912 H         1 MOL         0.0316
-     12 H6         -0.1329    2.8884    5.9286 H         1 MOL         0.0316
-     13 H7         -0.8739    1.8405    1.3905 H         1 MOL         0.0448
-     14 H8          0.3087    3.1368    1.5441 H         1 MOL         0.0448
-     15 H9         -1.9913    2.4934    3.5235 H         1 MOL         0.0382
-     16 H10        -0.8584    3.8315    3.7284 H         1 MOL         0.0382
-     17 H11         1.0559    2.2258    3.7459 H         1 MOL         0.0398
-     18 H12        -0.0638    0.8726    3.5831 H         1 MOL         0.0398
+      1 C1          0.9435    0.3054    0.2521 C.2       1 MOL        -0.2261
+      2 C2          1.1781    1.2378    1.1820 C.2       1 MOL        -0.1602
+      3 C3         -1.0758    2.5855    5.4624 C.3       1 MOL        -0.0919
+      4 C4          0.1112    2.0898    1.8034 C.3       1 MOL        -0.0540
+      5 C5         -1.0224    2.7714    3.9544 C.3       1 MOL        -0.0822
+      6 C6          0.0871    1.9285    3.3247 C.3       1 MOL        -0.0730
+      7 H1          1.7608   -0.2749   -0.1620 H         1 MOL         0.1101
+      8 H2         -0.0586    0.1042   -0.1098 H         1 MOL         0.1101
+      9 H3          2.2021    1.4032    1.5071 H         1 MOL         0.1187
+     10 H4         -0.1211    2.8551    5.9252 H         1 MOL         0.0320
+     11 H5         -1.2894    1.5405    5.7081 H         1 MOL         0.0320
+     12 H6         -1.8606    3.2060    5.9065 H         1 MOL         0.0320
+     13 H7         -0.8739    1.8405    1.3905 H         1 MOL         0.0449
+     14 H8          0.3087    3.1368    1.5441 H         1 MOL         0.0449
+     15 H9         -1.9913    2.4934    3.5235 H         1 MOL         0.0416
+     16 H10        -0.8584    3.8315    3.7284 H         1 MOL         0.0416
+     17 H11         1.0559    2.2258    3.7459 H         1 MOL         0.0397
+     18 H12        -0.0638    0.8726    3.5831 H         1 MOL         0.0397
 @<TRIPOS>BOND
      1    1    2 2
      2    2    4 1
diff --git a/tripos_mol2/mobley_5311804.mol2 b/tripos_mol2/mobley_5311804.mol2
new file mode 100644
index 00000000..88758882
--- /dev/null
+++ b/tripos_mol2/mobley_5311804.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+phenylmethanol
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1232
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1340
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1340
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1083
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1083
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0869
+      7 C7          1.7548   -1.1014    4.1663 C.3       1 MOL         0.1779
+      8 O1          2.3882    0.0658    4.6758 O.3       1 MOL        -0.5923
+      9 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1303
+     10 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1316
+     11 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1316
+     12 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1333
+     13 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1333
+     14 H6          0.7205   -1.1290    4.5357 H         1 MOL         0.0254
+     15 H7          2.2704   -1.9856    4.5653 H         1 MOL         0.0254
+     16 H8          2.3370    0.0112    5.6435 H         1 MOL         0.3983
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
diff --git a/tripos_mol2/mobley_5326154.mol2 b/tripos_mol2/mobley_5326154.mol2
new file mode 100644
index 00000000..d8c498d2
--- /dev/null
+++ b/tripos_mol2/mobley_5326154.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+N,N-dimethylaniline
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1343
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1291
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1291
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1371
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1371
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1597
+      7 C7          0.6406   -0.5075    4.7948 C.3       1 MOL         0.2445
+      8 C8          2.8216   -1.7280    4.8423 C.3       1 MOL         0.2445
+      9 N1          1.7568   -1.1003    4.0852 N.pl3     1 MOL        -0.7801
+     10 H1          1.9184   -1.0196   -1.1980 H         1 MOL         0.1300
+     11 H2          0.0003   -0.0001   -0.0001 H         1 MOL         0.1303
+     12 H3          3.7609   -2.0773    0.0835 H         1 MOL         0.1303
+     13 H4         -0.0810   -0.0346    2.4703 H         1 MOL         0.1360
+     14 H5          3.6911   -2.1183    2.5532 H         1 MOL         0.1360
+     15 H6          0.7793   -0.6187    5.8733 H         1 MOL         0.0226
+     16 H7         -0.2933   -0.9982    4.5076 H         1 MOL         0.0226
+     17 H8          0.5644    0.5570    4.5576 H         1 MOL         0.0226
+     18 H9          2.6186   -1.6480    5.9134 H         1 MOL         0.0226
+     19 H10         3.7763   -1.2402    4.6277 H         1 MOL         0.0226
+     20 H11         2.9010   -2.7857    4.5772 H         1 MOL         0.0226
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    9 1
+     8    7    9 1
+     9    8    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
diff --git a/tripos_mol2/mobley_5346580.mol2 b/tripos_mol2/mobley_5346580.mol2
new file mode 100644
index 00000000..d634844d
--- /dev/null
+++ b/tripos_mol2/mobley_5346580.mol2
@@ -0,0 +1,45 @@
+@<TRIPOS>MOLECULE
+3,3-dimethylbutan-2-one
+   19    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.9541   -0.8993   -0.0332 C.2       1 MOL         0.5711
+      2 C2         -0.6286   -0.3787   -0.5367 C.3       1 MOL        -0.1997
+      3 C3         -1.8402    0.0713    2.2688 C.3       1 MOL        -0.0840
+      4 C4         -1.1119   -2.3073    1.8941 C.3       1 MOL        -0.0840
+      5 C5         -3.5277   -1.7025    1.7550 C.3       1 MOL        -0.0840
+      6 C6         -2.0979   -1.2116    1.4689 C.3       1 MOL        -0.1497
+      7 O1         -2.8917   -1.0445   -0.8212 O.2       1 MOL        -0.5339
+      8 H1          0.0047   -1.2220   -0.8286 H         1 MOL         0.0638
+      9 H2         -0.7746    0.2541   -1.4141 H         1 MOL         0.0638
+     10 H3         -0.1220    0.1777    0.2549 H         1 MOL         0.0638
+     11 H4         -1.9310   -0.0990    3.3470 H         1 MOL         0.0414
+     12 H5         -0.8299    0.4546    2.0852 H         1 MOL         0.0414
+     13 H6         -2.5538    0.8575    1.9981 H         1 MOL         0.0414
+     14 H7         -1.2011   -2.5415    2.9605 H         1 MOL         0.0414
+     15 H8         -0.0764   -1.9982    1.7112 H         1 MOL         0.0414
+     16 H9         -1.2893   -3.2370    1.3416 H         1 MOL         0.0414
+     17 H10        -3.6608   -1.9332    2.8184 H         1 MOL         0.0414
+     18 H11        -3.7581   -2.6138    1.1909 H         1 MOL         0.0414
+     19 H12        -4.2713   -0.9461    1.4797 H         1 MOL         0.0414
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    6 1
+     3    1    7 2
+     4    3    6 1
+     5    4    6 1
+     6    5    6 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    5   18 1
+    18    5   19 1
diff --git a/tripos_mol2/mobley_5347550.mol2 b/tripos_mol2/mobley_5347550.mol2
new file mode 100644
index 00000000..c66ea30a
--- /dev/null
+++ b/tripos_mol2/mobley_5347550.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+2,2-dichloro-1,1-difluoro-1-methoxy-ethane
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.0890    0.3385   -1.5860 C.3       1 MOL         0.1190
+      2 C2          1.3131   -0.0931    1.2065 C.3       1 MOL         0.1118
+      3 C3          0.0408   -0.2867    0.3986 C.3       1 MOL         0.5890
+      4 O1          0.0824    0.4878   -0.7962 O.3       1 MOL        -0.4622
+      5 F1         -1.0504    0.0606    1.1231 F         1 MOL        -0.2269
+      6 F2         -0.0928   -1.5932    0.0559 F         1 MOL        -0.2269
+      7 Cl1         1.5367    1.6205    1.6441 Cl        1 MOL        -0.1015
+      8 Cl2         1.2698   -1.0795    2.6892 Cl        1 MOL        -0.1015
+      9 H1         -1.0031    0.9521   -2.4861 H         1 MOL         0.0552
+     10 H2         -1.9626    0.6449   -1.0053 H         1 MOL         0.0552
+     11 H3         -1.1936   -0.7109   -1.8718 H         1 MOL         0.0552
+     12 H4          2.1896   -0.4014    0.6294 H         1 MOL         0.1337
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    3 1
+     3    2    7 1
+     4    2    8 1
+     5    3    4 1
+     6    3    5 1
+     7    3    6 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
diff --git a/mol2files_sybyl/mobley_5371840.mol2 b/tripos_mol2/mobley_5371840.mol2
old mode 100755
new mode 100644
similarity index 89%
rename from mol2files_sybyl/mobley_5371840.mol2
rename to tripos_mol2/mobley_5371840.mol2
index 5b1d5451..1e6b1d20
--- a/mol2files_sybyl/mobley_5371840.mol2
+++ b/tripos_mol2/mobley_5371840.mol2
@@ -5,27 +5,27 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1257
-      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1261
-      3 C3         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1150
-      4 C4         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1145
-      5 C5         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1102
-      6 C6         -6.9616   -4.1465    1.8755 C.ar      1 MOL        -0.1224
-      7 C7         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1134
-      8 C8         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0614
-      9 C9         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0615
-     10 C10        -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0643
-     11 C11        -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0723
-     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0182
+      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1260
+      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1263
+      3 C3         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1148
+      4 C4         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1142
+      5 C5         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1106
+      6 C6         -6.9616   -4.1465    1.8755 C.ar      1 MOL        -0.1223
+      7 C7         -4.8168   -4.8184    0.9815 C.ar      1 MOL        -0.1137
+      8 C8         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0618
+      9 C9         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0612
+     10 C10        -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0644
+     11 C11        -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0724
+     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0179
      13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2219
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2222
-     15 Cl1        -6.6470   -6.7762    1.3335 Cl        1 MOL        -0.0830
-     16 H1         -1.5178    1.7705    0.8425 H         1 MOL         0.1408
-     17 H2          0.0001   -0.0000    0.0002 H         1 MOL         0.1409
-     18 H3         -3.8082    1.1962    1.5875 H         1 MOL         0.1559
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2220
+     15 Cl1        -6.6470   -6.7762    1.3335 Cl        1 MOL        -0.0828
+     16 H1         -1.5178    1.7705    0.8425 H         1 MOL         0.1407
+     17 H2          0.0001   -0.0000    0.0002 H         1 MOL         0.1408
+     18 H3         -3.8082    1.1962    1.5875 H         1 MOL         0.1558
      19 H4         -0.7661   -2.3524   -0.1008 H         1 MOL         0.1561
      20 H5         -7.1992   -2.0509    2.3024 H         1 MOL         0.1599
-     21 H6         -7.9688   -4.3890    2.2049 H         1 MOL         0.1540
+     21 H6         -7.9688   -4.3890    2.2049 H         1 MOL         0.1544
      22 H7         -4.1461   -5.5897    0.6107 H         1 MOL         0.1693
 @<TRIPOS>BOND
      1    1    2 ar
diff --git a/mol2files_sybyl/mobley_5390332.mol2 b/tripos_mol2/mobley_5390332.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_5390332.mol2
rename to tripos_mol2/mobley_5390332.mol2
index b9475db2..dfcea580 100644
--- a/mol2files_sybyl/mobley_5390332.mol2
+++ b/tripos_mol2/mobley_5390332.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-methyl_butanoate
+methyl butanoate
    17    16     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.6749   -0.7723    3.1243 C.2       1 MOL         0.6291
-      2 C2         -0.3728   -0.6665    0.7471 C.3       1 MOL        -0.0939
-      3 C3          4.8603   -1.0201    3.9967 C.3       1 MOL         0.1281
-      4 C4          1.8852   -0.8881    1.8405 C.3       1 MOL        -0.1254
+      1 C1          2.6749   -0.7723    3.1243 C.2       1 MOL         0.6321
+      2 C2         -0.3728   -0.6665    0.7471 C.3       1 MOL        -0.1013
+      3 C3          4.8603   -1.0201    3.9967 C.3       1 MOL         0.1253
+      4 C4          1.8852   -0.8881    1.8405 C.3       1 MOL        -0.1283
       5 C5          0.4050   -0.5787    2.0501 C.3       1 MOL        -0.0744
-      6 O1          2.2128   -0.4519    4.2107 O.2       1 MOL        -0.5382
-      7 O2          3.9805   -1.0839    2.8696 O.3       1 MOL        -0.4432
-      8 H1         -1.4296   -0.4402    0.9203 H         1 MOL         0.0375
-      9 H2          0.0116    0.0477    0.0118 H         1 MOL         0.0375
-     10 H3         -0.3065   -1.6715    0.3179 H         1 MOL         0.0375
-     11 H4          5.6387   -0.2761    3.8106 H         1 MOL         0.0493
-     12 H5          5.3117   -2.0013    4.1638 H         1 MOL         0.0493
-     13 H6          4.2861   -0.7302    4.8799 H         1 MOL         0.0493
-     14 H7          2.3099   -0.1867    1.1135 H         1 MOL         0.0761
-     15 H8          1.9989   -1.9095    1.4604 H         1 MOL         0.0761
+      6 O1          2.2128   -0.4519    4.2107 O.2       1 MOL        -0.5367
+      7 O2          3.9805   -1.0839    2.8696 O.3       1 MOL        -0.4473
+      8 H1          0.0427    0.0279    0.0100 H         1 MOL         0.0406
+      9 H2         -0.3235   -1.6766    0.3280 H         1 MOL         0.0406
+     10 H3         -1.4257   -0.4087    0.9008 H         1 MOL         0.0406
+     11 H4          5.8733   -1.2860    3.6847 H         1 MOL         0.0493
+     12 H5          4.5132   -1.7094    4.7705 H         1 MOL         0.0493
+     13 H6          4.8588   -0.0014    4.3916 H         1 MOL         0.0493
+     14 H7          2.3099   -0.1867    1.1135 H         1 MOL         0.0778
+     15 H8          1.9989   -1.9095    1.4604 H         1 MOL         0.0778
      16 H9         -0.0246   -1.2800    2.7756 H         1 MOL         0.0526
      17 H10         0.2888    0.4258    2.4744 H         1 MOL         0.0526
 @<TRIPOS>BOND
diff --git a/tripos_mol2/mobley_5393242.mol2 b/tripos_mol2/mobley_5393242.mol2
new file mode 100644
index 00000000..3dc6d2d3
--- /dev/null
+++ b/tripos_mol2/mobley_5393242.mol2
@@ -0,0 +1,88 @@
+@<TRIPOS>MOLECULE
+diethoxy-(2-isopropyl-6-methyl-pyrimidin-4-yl)oxy-thioxo-$l^{5}-phosphane
+   40    40     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.2719    0.2334   -5.8983 C.ar      1 MOL        -0.4069
+      2 C2         -2.1820    0.0861   -6.9252 C.ar      1 MOL         0.4780
+      3 C3         -1.7272   -0.1140   -4.6428 C.ar      1 MOL         0.6919
+      4 C4         -3.7656   -0.6705   -5.4807 C.ar      1 MOL         0.6825
+      5 C5         -1.7810    0.4365   -8.3187 C.3       1 MOL        -0.1587
+      6 C6         -4.0010    1.9486   -0.4361 C.3       1 MOL        -0.0966
+      7 C7          2.2228    0.8890   -0.6127 C.3       1 MOL        -0.0966
+      8 C8         -5.9666   -0.2458   -4.3279 C.3       1 MOL        -0.0924
+      9 C9         -5.1710   -2.6097   -4.6942 C.3       1 MOL        -0.0924
+     10 C10        -2.8227    0.9984   -0.4131 C.3       1 MOL         0.1517
+     11 C11         1.3165    0.0447   -1.4830 C.3       1 MOL         0.1517
+     12 C12        -5.1504   -1.1726   -5.2489 C.3       1 MOL        -0.0991
+     13 N1         -3.4417   -0.3647   -6.7515 N.ar      1 MOL        -0.7045
+     14 N2         -2.9726   -0.5711   -4.3969 N.ar      1 MOL        -0.6941
+     15 O1         -0.8843    0.0037   -3.5707 O.3       1 MOL        -0.5812
+     16 O2         -2.4744    0.6624   -1.7458 O.3       1 MOL        -0.5370
+     17 O3         -0.0316    0.4002   -1.2271 O.3       1 MOL        -0.5370
+     18 P1         -1.2319   -0.3520   -2.0276 P.3       1 MOL         1.2482
+     19 S1         -1.5516   -2.2286   -1.6034 S.2       1 MOL        -0.5839
+     20 H1         -0.2655    0.5976   -6.0636 H         1 MOL         0.1733
+     21 H2         -1.3541   -0.4381   -8.8242 H         1 MOL         0.0634
+     22 H3         -2.6398    0.7916   -8.9027 H         1 MOL         0.0634
+     23 H4         -1.0356    1.2423   -8.3277 H         1 MOL         0.0634
+     24 H5         -3.7509    2.8675   -0.9736 H         1 MOL         0.0544
+     25 H6         -4.8650    1.4804   -0.9191 H         1 MOL         0.0544
+     26 H7         -4.3076    2.2077    0.5827 H         1 MOL         0.0544
+     27 H8          2.0946    1.9526   -0.8324 H         1 MOL         0.0544
+     28 H9          2.0083    0.7186    0.4474 H         1 MOL         0.0544
+     29 H10         3.2720    0.6192   -0.7725 H         1 MOL         0.0544
+     30 H11        -5.4986   -0.1424   -3.3429 H         1 MOL         0.0452
+     31 H12        -6.9824   -0.6262   -4.1749 H         1 MOL         0.0452
+     32 H13        -6.0461    0.7552   -4.7664 H         1 MOL         0.0452
+     33 H14        -4.6402   -2.6576   -3.7367 H         1 MOL         0.0452
+     34 H15        -4.6863   -3.3116   -5.3815 H         1 MOL         0.0452
+     35 H16        -6.1945   -2.9625   -4.5266 H         1 MOL         0.0452
+     36 H17        -3.0795    0.0816    0.1259 H         1 MOL         0.0603
+     37 H18        -1.9601    1.4680    0.0690 H         1 MOL         0.0603
+     38 H19         1.4495   -1.0178   -1.2583 H         1 MOL         0.0603
+     39 H20         1.5315    0.2168   -2.5419 H         1 MOL         0.0603
+     40 H21        -5.7018   -1.2098   -6.2078 H         1 MOL         0.0747
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 1
+     4    2   13 ar
+     5    3   14 ar
+     6    3   15 1
+     7    4   12 1
+     8    4   13 ar
+     9    4   14 ar
+    10    6   10 1
+    11    7   11 1
+    12    8   12 1
+    13    9   12 1
+    14   10   16 1
+    15   11   17 1
+    16   15   18 1
+    17   16   18 1
+    18   17   18 1
+    19   18   19 2
+    20    1   20 1
+    21    5   21 1
+    22    5   22 1
+    23    5   23 1
+    24    6   24 1
+    25    6   25 1
+    26    6   26 1
+    27    7   27 1
+    28    7   28 1
+    29    7   29 1
+    30    8   30 1
+    31    8   31 1
+    32    8   32 1
+    33    9   33 1
+    34    9   34 1
+    35    9   35 1
+    36   10   36 1
+    37   10   37 1
+    38   11   38 1
+    39   11   39 1
+    40   12   40 1
diff --git a/tripos_mol2/mobley_5445548.mol2 b/tripos_mol2/mobley_5445548.mol2
new file mode 100644
index 00000000..1c5c547f
--- /dev/null
+++ b/tripos_mol2/mobley_5445548.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+cumene
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1338
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1290
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1290
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1276
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1276
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0715
+      7 C7          2.4242    0.1356    4.7944 C.3       1 MOL        -0.0883
+      8 C8          2.3717   -2.3844    4.7546 C.3       1 MOL        -0.0883
+      9 C9          1.7548   -1.1014    4.1663 C.3       1 MOL        -0.0231
+     10 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1286
+     11 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1305
+     12 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1305
+     13 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1303
+     14 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1303
+     15 H6          3.4797    0.2104    4.5112 H         1 MOL         0.0362
+     16 H7          2.3751    0.1056    5.8884 H         1 MOL         0.0362
+     17 H8          1.9236    1.0517    4.4614 H         1 MOL         0.0362
+     18 H9          3.4224   -2.4748    4.4570 H         1 MOL         0.0362
+     19 H10         1.8459   -3.2790    4.4036 H         1 MOL         0.0362
+     20 H11         2.3334   -2.3849    5.8494 H         1 MOL         0.0362
+     21 H12         0.7030   -1.0851    4.5102 H         1 MOL         0.0508
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    9 1
+     8    7    9 1
+     9    8    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_5449201.mol2 b/tripos_mol2/mobley_5449201.mol2
new file mode 100644
index 00000000..7548c7bf
--- /dev/null
+++ b/tripos_mol2/mobley_5449201.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+pentane
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5107    0.9380   -0.3444 C.3       1 MOL        -0.0922
+      2 C2          2.1551    1.0346   -4.6202 C.3       1 MOL        -0.0922
+      3 C3         -0.5701    0.9512   -1.8635 C.3       1 MOL        -0.0798
+      4 C4          0.7651    0.9996   -4.0051 C.3       1 MOL        -0.0798
+      5 C5          0.8290    0.9520   -2.4788 C.3       1 MOL        -0.0791
+      6 H1          0.0418    1.8038    0.0342 H         1 MOL         0.0322
+      7 H2         -0.0200    0.0302    0.0211 H         1 MOL         0.0322
+      8 H3         -1.5214    0.9701    0.0747 H         1 MOL         0.0322
+      9 H4          2.7208    1.9007   -4.2624 H         1 MOL         0.0322
+     10 H5          2.0857    1.1010   -5.7105 H         1 MOL         0.0322
+     11 H6          2.7176    0.1293   -4.3701 H         1 MOL         0.0322
+     12 H7         -1.1285    0.0735   -2.2091 H         1 MOL         0.0379
+     13 H8         -1.1229    1.8383   -2.1939 H         1 MOL         0.0379
+     14 H9          0.2266    0.1226   -4.3831 H         1 MOL         0.0379
+     15 H10         0.2071    1.8866   -4.3270 H         1 MOL         0.0379
+     16 H11         1.3706    0.0525   -2.1614 H         1 MOL         0.0389
+     17 H12         1.3933    1.8162   -2.1076 H         1 MOL         0.0389
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    5 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    5   17 1
diff --git a/mol2files_sybyl/mobley_5456566.mol2 b/tripos_mol2/mobley_5456566.mol2
old mode 100755
new mode 100644
similarity index 87%
rename from mol2files_sybyl/mobley_5456566.mol2
rename to tripos_mol2/mobley_5456566.mol2
index 4d90cb7c..09541474
--- a/mol2files_sybyl/mobley_5456566.mol2
+++ b/tripos_mol2/mobley_5456566.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0280
-      2 C2          1.9292   -1.0158   -1.5692 C.ar      1 MOL        -0.0281
-      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0526
-      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0528
-      5 C5          2.5328    0.0516   -2.2340 C.ar      1 MOL         0.0532
-      6 C6          1.3692   -2.0647   -2.2986 C.ar      1 MOL         0.0521
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0284
+      2 C2          1.9292   -1.0158   -1.5692 C.ar      1 MOL        -0.0283
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0527
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0527
+      5 C5          2.5328    0.0516   -2.2340 C.ar      1 MOL         0.0527
+      6 C6          1.3692   -2.0647   -2.2986 C.ar      1 MOL         0.0527
       7 C7          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0157
-      8 C8          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0155
-      9 C9          2.5762    0.0702   -3.6280 C.ar      1 MOL         0.0161
-     10 C10         1.4126   -2.0461   -3.6926 C.ar      1 MOL         0.0153
-     11 C11         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0375
-     12 C12         2.0162   -0.9786   -4.3574 C.ar      1 MOL         0.0378
-     13 Cl1        -0.4830    0.2773   -0.3508 Cl        1 MOL        -0.0330
-     14 Cl2         4.2636   -2.3453   -0.2451 Cl        1 MOL        -0.0333
-     15 Cl3         3.2300    1.3574   -1.3113 Cl        1 MOL        -0.0333
-     16 Cl4         0.6184   -3.3942   -1.4562 Cl        1 MOL        -0.0310
-     17 Cl5        -0.5846    0.2338    2.7946 Cl        1 MOL        -0.0272
-     18 Cl6         4.1753   -2.3942    2.9003 Cl        1 MOL        -0.0272
-     19 Cl7         3.3301    1.4058   -4.4567 Cl        1 MOL        -0.0273
-     20 Cl8         0.7102   -3.3576   -4.6016 Cl        1 MOL        -0.0271
-     21 Cl9         1.7475   -1.1035    4.4183 Cl        1 MOL        -0.0259
-     22 Cl10        2.0686   -0.9547   -6.1000 Cl        1 MOL        -0.0270
+      8 C8          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0157
+      9 C9          2.5762    0.0702   -3.6280 C.ar      1 MOL         0.0157
+     10 C10         1.4126   -2.0461   -3.6926 C.ar      1 MOL         0.0157
+     11 C11         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0377
+     12 C12         2.0162   -0.9786   -4.3574 C.ar      1 MOL         0.0377
+     13 Cl1        -0.4830    0.2773   -0.3508 Cl        1 MOL        -0.0322
+     14 Cl2         4.2636   -2.3453   -0.2451 Cl        1 MOL        -0.0322
+     15 Cl3         3.2300    1.3574   -1.3113 Cl        1 MOL        -0.0322
+     16 Cl4         0.6184   -3.3942   -1.4562 Cl        1 MOL        -0.0322
+     17 Cl5        -0.5846    0.2338    2.7946 Cl        1 MOL        -0.0278
+     18 Cl6         4.1753   -2.3942    2.9003 Cl        1 MOL        -0.0278
+     19 Cl7         3.3301    1.4058   -4.4567 Cl        1 MOL        -0.0278
+     20 Cl8         0.7102   -3.3576   -4.6016 Cl        1 MOL        -0.0278
+     21 Cl9         1.7475   -1.1035    4.4183 Cl        1 MOL        -0.0262
+     22 Cl10        2.0686   -0.9547   -6.1000 Cl        1 MOL        -0.0262
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 ar
diff --git a/tripos_mol2/mobley_5467162.mol2 b/tripos_mol2/mobley_5467162.mol2
new file mode 100644
index 00000000..0bbb7541
--- /dev/null
+++ b/tripos_mol2/mobley_5467162.mol2
@@ -0,0 +1,58 @@
+@<TRIPOS>MOLECULE
+4-tert-butylphenol
+   25    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.9663   -1.0428    2.4403 C.ar      1 MOL        -0.0926
+      2 C2         -3.2648   -1.5363    1.8835 C.ar      1 MOL        -0.0926
+      3 C3         -0.9820   -2.0536    3.4013 C.ar      1 MOL        -0.1849
+      4 C4         -3.2806   -2.5472    2.8445 C.ar      1 MOL        -0.1849
+      5 C5         -2.1077   -0.7840    1.6815 C.ar      1 MOL        -0.0983
+      6 C6         -2.1391   -2.8059    3.6034 C.ar      1 MOL         0.1198
+      7 C7         -1.0055    0.0255   -0.4341 C.3       1 MOL        -0.0862
+      8 C8         -1.7775    1.6835    1.2954 C.3       1 MOL        -0.0862
+      9 C9         -3.4286    0.4950   -0.1338 C.3       1 MOL        -0.0862
+     10 C10        -2.0904    0.3299    0.6216 C.3       1 MOL        -0.0056
+     11 O1         -2.1538   -3.7931    4.5402 O.3       1 MOL        -0.4984
+     12 H1         -0.0605   -0.4616    2.2897 H         1 MOL         0.1345
+     13 H2         -4.1590   -1.3416    1.2969 H         1 MOL         0.1345
+     14 H3         -0.0894   -2.2506    3.9892 H         1 MOL         0.1406
+     15 H4         -4.1848   -3.1298    2.9968 H         1 MOL         0.1406
+     16 H5         -0.9722    0.8062   -1.2031 H         1 MOL         0.0365
+     17 H6         -0.0039   -0.0333    0.0056 H         1 MOL         0.0365
+     18 H7         -1.2009   -0.9294   -0.9363 H         1 MOL         0.0365
+     19 H8         -1.7547    2.5093    0.5760 H         1 MOL         0.0365
+     20 H9         -2.5344    1.9349    2.0476 H         1 MOL         0.0365
+     21 H10        -0.8033    1.6580    1.7980 H         1 MOL         0.0365
+     22 H11        -3.3662    1.2993   -0.8768 H         1 MOL         0.0365
+     23 H12        -3.7038   -0.4195   -0.6722 H         1 MOL         0.0365
+     24 H13        -4.2482    0.7498    0.5482 H         1 MOL         0.0365
+     25 H14        -3.0237   -4.2228    4.5624 H         1 MOL         0.4178
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5   10 1
+     8    6   11 1
+     9    7   10 1
+    10    8   10 1
+    11    9   10 1
+    12    1   12 1
+    13    2   13 1
+    14    3   14 1
+    15    4   15 1
+    16    7   16 1
+    17    7   17 1
+    18    7   18 1
+    19    8   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24    9   24 1
+    25   11   25 1
diff --git a/mol2files_sybyl/mobley_5471704.mol2 b/tripos_mol2/mobley_5471704.mol2
similarity index 52%
rename from mol2files_sybyl/mobley_5471704.mol2
rename to tripos_mol2/mobley_5471704.mol2
index 22dee4cd..7c8ab1f4 100644
--- a/mol2files_sybyl/mobley_5471704.mol2
+++ b/tripos_mol2/mobley_5471704.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-isoamyl_acetate
+isopentyl acetate
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.3189   -2.1664   -5.8599 C.2       1 MOL         0.6303
-      2 C2         -0.8362   -1.5097   -7.1176 C.3       1 MOL        -0.1460
-      3 C3         -2.1890   -1.7197   -0.7224 C.3       1 MOL        -0.0886
-      4 C4         -0.2099   -3.2506   -0.7601 C.3       1 MOL        -0.0886
-      5 C5         -0.3808   -1.3238   -2.4187 C.3       1 MOL        -0.0932
-      6 C6         -1.1136   -2.0995   -3.5067 C.3       1 MOL         0.1414
-      7 C7         -0.6860   -1.8165   -0.9949 C.3       1 MOL        -0.0640
-      8 O1         -2.1137   -3.0964   -5.8339 O.2       1 MOL        -0.5435
-      9 O2         -0.7406   -1.5710   -4.7733 O.3       1 MOL        -0.4466
-     10 H1          0.2468   -1.6260   -7.2046 H         1 MOL         0.0742
-     11 H2         -1.1113   -0.4520   -7.1128 H         1 MOL         0.0742
-     12 H3         -1.3087   -1.9878   -7.9806 H         1 MOL         0.0742
-     13 H4         -2.4199   -2.0310    0.3019 H         1 MOL         0.0338
-     14 H5         -2.7592   -2.3568   -1.4070 H         1 MOL         0.0338
-     15 H6         -2.5413   -0.6899   -0.8443 H         1 MOL         0.0338
-     16 H7         -0.6464   -3.9387   -1.4920 H         1 MOL         0.0338
-     17 H8         -0.4953   -3.5956    0.2396 H         1 MOL         0.0338
-     18 H9          0.8796   -3.3251   -0.8289 H         1 MOL         0.0338
-     19 H10         0.6985   -1.3957   -2.6079 H         1 MOL         0.0532
-     20 H11        -0.6213   -0.2567   -2.5134 H         1 MOL         0.0532
-     21 H12        -0.8430   -3.1597   -3.4801 H         1 MOL         0.0582
-     22 H13        -2.1983   -2.0026   -3.4059 H         1 MOL         0.0582
-     23 H14        -0.1722   -1.1627   -0.2788 H         1 MOL         0.0505
+      1 C1         -1.3189   -2.1664   -5.8599 C.2       1 MOL         0.6432
+      2 C2         -0.8362   -1.5097   -7.1176 C.3       1 MOL        -0.1652
+      3 C3         -0.2765   -3.2843   -0.8538 C.3       1 MOL        -0.0915
+      4 C4          0.0168   -0.9791    0.0745 C.3       1 MOL        -0.0915
+      5 C5         -0.3808   -1.3238   -2.4187 C.3       1 MOL        -0.1134
+      6 C6         -1.1136   -2.0995   -3.5067 C.3       1 MOL         0.1543
+      7 C7         -0.6860   -1.8165   -0.9949 C.3       1 MOL        -0.0652
+      8 O1         -2.1137   -3.0964   -5.8339 O.2       1 MOL        -0.4998
+      9 O2         -0.7406   -1.5710   -4.7733 O.3       1 MOL        -0.4759
+     10 H1         -1.4966   -0.6793   -7.3793 H         1 MOL         0.0747
+     11 H2         -0.7985   -2.2424   -7.9277 H         1 MOL         0.0747
+     12 H3          0.1718   -1.1164   -6.9574 H         1 MOL         0.0747
+     13 H4          0.8000   -3.4056   -1.0148 H         1 MOL         0.0347
+     14 H5         -0.8009   -3.9152   -1.5797 H         1 MOL         0.0347
+     15 H6         -0.5068   -3.6582    0.1495 H         1 MOL         0.0347
+     16 H7          1.1046   -1.0088   -0.0494 H         1 MOL         0.0347
+     17 H8         -0.2191   -1.3525    1.0769 H         1 MOL         0.0347
+     18 H9         -0.3029    0.0666    0.0356 H         1 MOL         0.0347
+     19 H10         0.6985   -1.3957   -2.6079 H         1 MOL         0.0640
+     20 H11        -0.6213   -0.2567   -2.5134 H         1 MOL         0.0640
+     21 H12        -0.8430   -3.1597   -3.4801 H         1 MOL         0.0495
+     22 H13        -2.1983   -2.0026   -3.4059 H         1 MOL         0.0495
+     23 H14        -1.7682   -1.7520   -0.8249 H         1 MOL         0.0457
 @<TRIPOS>BOND
      1    1    2 1
      2    1    8 2
diff --git a/tripos_mol2/mobley_547634.mol2 b/tripos_mol2/mobley_547634.mol2
new file mode 100644
index 00000000..1fe23880
--- /dev/null
+++ b/tripos_mol2/mobley_547634.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+2,3-dimethylnaphthalene
+   24    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1292
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1291
+      3 C3         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1173
+      4 C4          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1173
+      5 C5          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1204
+      6 C6          3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.1204
+      7 C7          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0357
+      8 C8          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0357
+      9 C9          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.0706
+     10 C10         3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.0706
+     11 C11         3.4820   -6.7366   -0.1581 C.3       1 MOL        -0.0551
+     12 C12         5.2631   -4.6185   -1.1152 C.3       1 MOL        -0.0551
+     13 H1         -1.5071   -1.7924    0.8103 H         1 MOL         0.1308
+     14 H2          0.0002    0.0001    0.0005 H         1 MOL         0.1308
+     15 H3         -0.7268   -4.1248    0.9042 H         1 MOL         0.1312
+     16 H4          2.2927   -0.5337   -0.7181 H         1 MOL         0.1312
+     17 H5          1.0717   -5.8036    0.5388 H         1 MOL         0.1316
+     18 H6          4.0922   -2.2113   -1.0849 H         1 MOL         0.1316
+     19 H7          3.2627   -7.2488   -1.1020 H         1 MOL         0.0448
+     20 H8          4.5611   -6.7961    0.0296 H         1 MOL         0.0448
+     21 H9          2.9858   -7.2777    0.6571 H         1 MOL         0.0448
+     22 H10         5.9535   -4.5458   -0.2670 H         1 MOL         0.0448
+     23 H11         5.3314   -5.6292   -1.5361 H         1 MOL         0.0448
+     24 H12         5.5949   -3.9240   -1.8969 H         1 MOL         0.0448
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    7 ar
+     5    4    8 ar
+     6    5    7 ar
+     7    5    9 ar
+     8    6    8 ar
+     9    6   10 ar
+    10    7    8 ar
+    11    9   10 ar
+    12    9   11 1
+    13   10   12 1
+    14    1   13 1
+    15    2   14 1
+    16    3   15 1
+    17    4   16 1
+    18    5   17 1
+    19    6   18 1
+    20   11   19 1
+    21   11   20 1
+    22   11   21 1
+    23   12   22 1
+    24   12   23 1
+    25   12   24 1
diff --git a/tripos_mol2/mobley_5494918.mol2 b/tripos_mol2/mobley_5494918.mol2
new file mode 100644
index 00000000..1d99fd67
--- /dev/null
+++ b/tripos_mol2/mobley_5494918.mol2
@@ -0,0 +1,25 @@
+@<TRIPOS>MOLECULE
+1,1,2,3,3,3-hexafluoroprop-1-ene
+    9     8     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2302    0.0259    0.4913 C.2       1 MOL        -0.0544
+      2 C2         -0.9363   -0.4461    0.9412 C.2       1 MOL         0.3778
+      3 C3          0.5481    0.3055   -0.9341 C.3       1 MOL         0.6928
+      4 F1          1.1998    0.2690    1.4040 F         1 MOL        -0.1118
+      5 F2         -1.1323   -0.6692    2.2574 F         1 MOL        -0.1286
+      6 F3         -1.9323   -0.7033    0.0671 F         1 MOL        -0.1286
+      7 F4          1.8040    0.7802   -1.1293 F         1 MOL        -0.2157
+      8 F5          0.4302   -0.8131   -1.6937 F         1 MOL        -0.2157
+      9 F6         -0.3028    1.2244   -1.4574 F         1 MOL        -0.2157
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    1    4 1
+     4    2    5 1
+     5    2    6 1
+     6    3    7 1
+     7    3    8 1
+     8    3    9 1
diff --git a/tripos_mol2/mobley_5499659.mol2 b/tripos_mol2/mobley_5499659.mol2
new file mode 100644
index 00000000..9772f94e
--- /dev/null
+++ b/tripos_mol2/mobley_5499659.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1-methylimidazole
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.9499   -0.7740   -0.8259 C.2       1 MOL         0.2891
+      2 C2          0.6549   -0.7784   -0.3640 C.2       1 MOL        -0.2558
+      3 C3          1.3133   -2.8020   -0.9371 C.2       1 MOL         0.3856
+      4 C4         -1.0301   -2.6104   -0.0685 C.3       1 MOL         0.0244
+      5 N1          2.3537   -2.0366   -1.1813 N.2       1 MOL        -0.6655
+      6 N2          0.2603   -2.0844   -0.4416 N.pl3     1 MOL        -0.2112
+      7 H1          2.6121    0.0743   -0.9207 H         1 MOL         0.0407
+      8 H2          0.0050    0.0054   -0.0008 H         1 MOL         0.1765
+      9 H3          1.2636   -3.8703   -1.0975 H         1 MOL         0.0589
+     10 H4         -1.6774   -2.5715   -0.9486 H         1 MOL         0.0524
+     11 H5         -0.9168   -3.6416    0.2774 H         1 MOL         0.0524
+     12 H6         -1.4469   -2.0048    0.7411 H         1 MOL         0.0524
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    6 1
+     4    3    5 2
+     5    3    6 1
+     6    4    6 1
+     7    1    7 1
+     8    2    8 1
+     9    3    9 1
+    10    4   10 1
+    11    4   11 1
+    12    4   12 1
diff --git a/mol2files_sybyl/mobley_550662.mol2 b/tripos_mol2/mobley_550662.mol2
similarity index 50%
rename from mol2files_sybyl/mobley_550662.mol2
rename to tripos_mol2/mobley_550662.mol2
index 0ab48f5b..8755aa23 100644
--- a/mol2files_sybyl/mobley_550662.mol2
+++ b/tripos_mol2/mobley_550662.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-111_trimethoxyethane
+1,1,1-trimethoxyethane
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.1455    0.0969    1.0817 C.3       1 MOL        -0.1136
-      2 C2          1.6591   -3.1800    1.8405 C.3       1 MOL         0.1351
-      3 C3          0.6384   -0.6535    3.8916 C.3       1 MOL         0.1351
-      4 C4          2.9431    0.6296    0.5765 C.3       1 MOL         0.1351
-      5 C5          1.2767   -0.8256    1.5627 C.3       1 MOL         0.5251
-      6 O1          0.7476   -2.1652    1.4376 O.3       1 MOL        -0.4495
-      7 O2          1.6624   -0.5239    2.9156 O.3       1 MOL        -0.4495
-      8 O3          2.3997   -0.6802    0.6665 O.3       1 MOL        -0.4495
-      9 H1          0.3564    1.1473    1.3062 H         1 MOL         0.0605
-     10 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0605
-     11 H3         -0.8083   -0.1565    1.5577 H         1 MOL         0.0605
-     12 H4          2.6769   -2.7823    1.8286 H         1 MOL         0.0389
-     13 H5          1.5814   -4.0318    1.1602 H         1 MOL         0.0389
-     14 H6          1.4079   -3.5015    2.8540 H         1 MOL         0.0389
-     15 H7          1.0760   -0.9769    4.8393 H         1 MOL         0.0389
-     16 H8         -0.1003   -1.3836    3.5512 H         1 MOL         0.0389
-     17 H9          0.1533    0.3158    4.0289 H         1 MOL         0.0389
-     18 H10         2.3161    1.2409   -0.0772 H         1 MOL         0.0389
-     19 H11         3.9597    0.5768    0.1787 H         1 MOL         0.0389
-     20 H12         2.9670    1.0740    1.5743 H         1 MOL         0.0389
+      1 C1          0.1455    0.0969    1.0817 C.3       1 MOL        -0.1492
+      2 C2          1.6591   -3.1800    1.8405 C.3       1 MOL         0.1349
+      3 C3          0.6384   -0.6535    3.8916 C.3       1 MOL         0.1349
+      4 C4          3.2139    0.4630    0.8887 C.3       1 MOL         0.1349
+      5 C5          1.2767   -0.8256    1.5627 C.3       1 MOL         0.5277
+      6 O1          0.7476   -2.1652    1.4376 O.3       1 MOL        -0.4364
+      7 O2          1.6624   -0.5239    2.9156 O.3       1 MOL        -0.4364
+      8 O3          2.3997   -0.6802    0.6665 O.3       1 MOL        -0.4364
+      9 H1          0.4341    1.1516    1.1317 H         1 MOL         0.0587
+     10 H2         -0.1296   -0.1346    0.0466 H         1 MOL         0.0587
+     11 H3         -0.7581   -0.0264    1.6890 H         1 MOL         0.0587
+     12 H4          1.1916   -4.1601    1.7185 H         1 MOL         0.0389
+     13 H5          1.9391   -3.0256    2.8856 H         1 MOL         0.0389
+     14 H6          2.5525   -3.1245    1.2140 H         1 MOL         0.0389
+     15 H7          1.0389   -0.4019    4.8767 H         1 MOL         0.0389
+     16 H8          0.2610   -1.6793    3.8911 H         1 MOL         0.0389
+     17 H9         -0.1759    0.0322    3.6458 H         1 MOL         0.0389
+     18 H10         4.0293    0.4774    0.1614 H         1 MOL         0.0389
+     19 H11         3.6174    0.4322    1.9039 H         1 MOL         0.0389
+     20 H12         2.6050    1.3620    0.7679 H         1 MOL         0.0389
 @<TRIPOS>BOND
      1    1    5 1
      2    2    6 1
diff --git a/mol2files_sybyl/mobley_5510474.mol2 b/tripos_mol2/mobley_5510474.mol2
old mode 100755
new mode 100644
similarity index 85%
rename from mol2files_sybyl/mobley_5510474.mol2
rename to tripos_mol2/mobley_5510474.mol2
index 70ae7e2a..02a68dc2
--- a/mol2files_sybyl/mobley_5510474.mol2
+++ b/tripos_mol2/mobley_5510474.mol2
@@ -6,27 +6,27 @@ USER_CHARGES
 
 @<TRIPOS>ATOM
       1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1234
-      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1234
-      3 C3         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1091
-      4 C4         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1090
-      5 C5         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0586
-      6 C6         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0584
-      7 C7         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0855
-      8 C8         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0857
-      9 C9         -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0271
-     10 C10        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0271
-     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0198
-     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0198
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2068
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2070
-     15 Cl1        -7.5652   -1.5541    2.5155 Cl        1 MOL        -0.0239
-     16 Cl2        -3.7240   -6.0323    0.3870 Cl        1 MOL        -0.0239
-     17 Cl3        -8.5735   -4.5517    2.3985 Cl        1 MOL        -0.0313
-     18 Cl4        -6.6450   -6.7989    1.3310 Cl        1 MOL        -0.0311
+      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1233
+      3 C3         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1086
+      4 C4         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1086
+      5 C5         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0585
+      6 C6         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0585
+      7 C7         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0856
+      8 C8         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0856
+      9 C9         -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0267
+     10 C10        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0267
+     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0200
+     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0200
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2072
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2072
+     15 Cl1        -7.5652   -1.5541    2.5155 Cl        1 MOL        -0.0235
+     16 Cl2        -3.7240   -6.0323    0.3870 Cl        1 MOL        -0.0235
+     17 Cl3        -8.5735   -4.5517    2.3985 Cl        1 MOL        -0.0315
+     18 Cl4        -6.6450   -6.7989    1.3310 Cl        1 MOL        -0.0315
      19 H1         -1.5177    1.7705    0.8426 H         1 MOL         0.1436
-     20 H2          0.0000   -0.0000    0.0001 H         1 MOL         0.1437
-     21 H3         -3.8085    1.1963    1.5873 H         1 MOL         0.1598
-     22 H4         -0.7659   -2.3527   -0.1002 H         1 MOL         0.1597
+     20 H2          0.0000   -0.0000    0.0001 H         1 MOL         0.1436
+     21 H3         -3.8085    1.1963    1.5873 H         1 MOL         0.1599
+     22 H4         -0.7659   -2.3527   -0.1001 H         1 MOL         0.1599
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    3 ar
diff --git a/tripos_mol2/mobley_5518547.mol2 b/tripos_mol2/mobley_5518547.mol2
new file mode 100644
index 00000000..5c2dd937
--- /dev/null
+++ b/tripos_mol2/mobley_5518547.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+4-methylaniline
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0932
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0932
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1863
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1863
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1205
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1315
+      7 C7          4.0744   -2.2445   -0.1110 C.3       1 MOL        -0.0457
+      8 N1         -0.3256    0.0971    2.6364 N.pl3     1 MOL        -0.8159
+      9 H1          1.9098   -1.0163   -1.1986 H         1 MOL         0.1293
+     10 H2          3.6798   -2.1144    2.5719 H         1 MOL         0.1293
+     11 H3          0.0040   -0.0036   -0.0102 H         1 MOL         0.1298
+     12 H4          1.7764   -1.1014    3.7621 H         1 MOL         0.1298
+     13 H5          4.8665   -1.5018   -0.2666 H         1 MOL         0.0400
+     14 H6          4.4938   -3.0871    0.4540 H         1 MOL         0.0400
+     15 H7          3.7699   -2.6386   -1.0895 H         1 MOL         0.0400
+     16 H8         -1.0376    0.5627    2.1108 H         1 MOL         0.3857
+     17 H9         -0.3211    0.1169    3.6362 H         1 MOL         0.3857
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
diff --git a/tripos_mol2/mobley_5520946.mol2 b/tripos_mol2/mobley_5520946.mol2
new file mode 100644
index 00000000..cce04806
--- /dev/null
+++ b/tripos_mol2/mobley_5520946.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+benzenethiol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1378
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1124
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1124
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1326
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1326
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0163
+      7 S1          1.7452   -1.1049    4.4568 S.3       1 MOL        -0.2542
+      8 H1          1.9179   -1.0195   -1.1979 H         1 MOL         0.1325
+      9 H2          0.0000    0.0003    0.0002 H         1 MOL         0.1345
+     10 H3          3.7604   -2.0771    0.0830 H         1 MOL         0.1345
+     11 H4         -0.0850   -0.0319    2.4622 H         1 MOL         0.1365
+     12 H5          3.6951   -2.1197    2.5465 H         1 MOL         0.1365
+     13 H6          2.9045   -1.7509    4.6537 H         1 MOL         0.1912
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
+    13    7   13 1
diff --git a/mol2files_sybyl/mobley_5538249.mol2 b/tripos_mol2/mobley_5538249.mol2
old mode 100755
new mode 100644
similarity index 87%
rename from mol2files_sybyl/mobley_5538249.mol2
rename to tripos_mol2/mobley_5538249.mol2
index 8b1a5422..69e50246
--- a/mol2files_sybyl/mobley_5538249.mol2
+++ b/tripos_mol2/mobley_5538249.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1195
-      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1320
-      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1316
-      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0999
-      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0996
-      6 C6          1.1058   -2.1895    6.1783 C.ar      1 MOL        -0.1264
-      7 C7          2.2711   -0.0744    6.2471 C.ar      1 MOL        -0.1264
-      8 C8          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0546
-      9 C9          1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0252
-     10 C10         1.6663   -1.1424    6.9097 C.ar      1 MOL         0.0313
-     11 C11         1.1501   -2.1686    4.7842 C.ar      1 MOL         0.0417
-     12 C12         2.3154   -0.0534    4.8530 C.ar      1 MOL         0.0410
-     13 Cl1         1.6108   -1.1677    8.6297 Cl        1 MOL        -0.0754
-     14 Cl2         0.4360   -3.4977    3.9357 Cl        1 MOL        -0.0666
-     15 Cl3         3.0773    1.3017    4.0913 Cl        1 MOL        -0.0664
-     16 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1320
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1197
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1317
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1317
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0997
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0997
+      6 C6          1.1058   -2.1895    6.1783 C.ar      1 MOL        -0.1261
+      7 C7          2.2711   -0.0744    6.2471 C.ar      1 MOL        -0.1261
+      8 C8          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0553
+      9 C9          1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0270
+     10 C10         1.6663   -1.1424    6.9097 C.ar      1 MOL         0.0318
+     11 C11         1.1501   -2.1686    4.7842 C.ar      1 MOL         0.0404
+     12 C12         2.3154   -0.0534    4.8530 C.ar      1 MOL         0.0404
+     13 Cl1         1.6108   -1.1677    8.6297 Cl        1 MOL        -0.0784
+     14 Cl2         0.4360   -3.4977    3.9357 Cl        1 MOL        -0.0641
+     15 Cl3         3.0773    1.3017    4.0913 Cl        1 MOL        -0.0641
+     16 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1318
      17 H2         -0.0009   -0.0015    0.0001 H         1 MOL         0.1343
-     18 H3          3.7605   -2.0787    0.0844 H         1 MOL         0.1349
-     19 H4         -0.0840   -0.0332    2.4655 H         1 MOL         0.1390
-     20 H5          3.6927   -2.1196    2.5504 H         1 MOL         0.1387
-     21 H6          0.6351   -3.0214    6.6981 H         1 MOL         0.1653
-     22 H7          2.7054    0.7420    6.8204 H         1 MOL         0.1654
+     18 H3          3.7605   -2.0787    0.0844 H         1 MOL         0.1343
+     19 H4         -0.0840   -0.0332    2.4655 H         1 MOL         0.1392
+     20 H5          3.6927   -2.1196    2.5504 H         1 MOL         0.1392
+     21 H6          0.6351   -3.0214    6.6981 H         1 MOL         0.1660
+     22 H7          2.7054    0.7420    6.8204 H         1 MOL         0.1660
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    3 ar
diff --git a/mol2files_sybyl/mobley_5561855.mol2 b/tripos_mol2/mobley_5561855.mol2
old mode 100755
new mode 100644
similarity index 85%
rename from mol2files_sybyl/mobley_5561855.mol2
rename to tripos_mol2/mobley_5561855.mol2
index 62092d31..97f4e210
--- a/mol2files_sybyl/mobley_5561855.mol2
+++ b/tripos_mol2/mobley_5561855.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1044
-      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1294
-      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1276
-      4 C4          1.1065   -2.1899    6.1869 C.ar      1 MOL        -0.1265
-      5 C5          2.2720   -0.0747    6.2554 C.ar      1 MOL        -0.1264
-      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0387
-      7 C7          1.7551   -1.1008    4.1301 C.ar      1 MOL        -0.0340
-      8 C8          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0498
-      9 C9          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0493
-     10 C10         1.6673   -1.1429    6.9181 C.ar      1 MOL         0.0378
-     11 C11         1.1504   -2.1689    4.7928 C.ar      1 MOL         0.0561
-     12 C12         2.3159   -0.0537    4.8614 C.ar      1 MOL         0.0562
-     13 Cl1        -0.6017    0.2450    2.7295 Cl        1 MOL        -0.0707
-     14 Cl2         4.1947   -2.4049    2.8365 Cl        1 MOL        -0.0727
-     15 Cl3         1.6123   -1.1682    8.6382 Cl        1 MOL        -0.0749
-     16 Cl4         0.4360   -3.4979    3.9444 Cl        1 MOL        -0.0636
-     17 Cl5         3.0775    1.3014    4.0995 Cl        1 MOL        -0.0639
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1045
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1286
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1286
+      4 C4          1.1065   -2.1899    6.1869 C.ar      1 MOL        -0.1266
+      5 C5          2.2720   -0.0747    6.2554 C.ar      1 MOL        -0.1266
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0385
+      7 C7          1.7551   -1.1008    4.1301 C.ar      1 MOL        -0.0344
+      8 C8          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0495
+      9 C9          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0495
+     10 C10         1.6673   -1.1429    6.9181 C.ar      1 MOL         0.0379
+     11 C11         1.1504   -2.1689    4.7928 C.ar      1 MOL         0.0560
+     12 C12         2.3159   -0.0537    4.8614 C.ar      1 MOL         0.0560
+     13 Cl1        -0.6017    0.2450    2.7295 Cl        1 MOL        -0.0717
+     14 Cl2         4.1947   -2.4049    2.8365 Cl        1 MOL        -0.0717
+     15 Cl3         1.6123   -1.1682    8.6382 Cl        1 MOL        -0.0751
+     16 Cl4         0.4360   -3.4979    3.9444 Cl        1 MOL        -0.0633
+     17 Cl5         3.0775    1.3014    4.0995 Cl        1 MOL        -0.0633
      18 H1          1.9183   -1.0198   -1.1979 H         1 MOL         0.1436
-     19 H2          0.0079   -0.0042   -0.0166 H         1 MOL         0.1521
-     20 H3          3.7537   -2.0729    0.0668 H         1 MOL         0.1542
+     19 H2          0.0079   -0.0042   -0.0166 H         1 MOL         0.1532
+     20 H3          3.7537   -2.0729    0.0668 H         1 MOL         0.1532
      21 H4          0.6360   -3.0218    6.7068 H         1 MOL         0.1670
-     22 H5          2.7065    0.7416    6.8288 H         1 MOL         0.1667
+     22 H5          2.7065    0.7416    6.8287 H         1 MOL         0.1670
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    3 ar
diff --git a/tripos_mol2/mobley_5571660.mol2 b/tripos_mol2/mobley_5571660.mol2
new file mode 100644
index 00000000..8fe4f962
--- /dev/null
+++ b/tripos_mol2/mobley_5571660.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+2,6-dimethylaniline
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1666
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0994
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0994
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1349
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1349
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1446
+      7 C7         -0.4042    0.1388    2.6486 C.3       1 MOL        -0.0461
+      8 C8          4.0031   -2.2949    2.7466 C.3       1 MOL        -0.0461
+      9 N1          1.7569   -1.0991    4.0890 N.pl3     1 MOL        -0.8172
+     10 H1          1.9183   -1.0201   -1.1979 H         1 MOL         0.1301
+     11 H2          0.0042   -0.0027   -0.0100 H         1 MOL         0.1280
+     12 H3          3.7570   -2.0741    0.0740 H         1 MOL         0.1280
+     13 H4         -1.1973   -0.6029    2.7956 H         1 MOL         0.0400
+     14 H5         -0.1147    0.5409    3.6269 H         1 MOL         0.0400
+     15 H6         -0.8098    0.9750    2.0662 H         1 MOL         0.0400
+     16 H7          4.7841   -1.5575    2.9643 H         1 MOL         0.0400
+     17 H8          3.6556   -2.7267    3.6929 H         1 MOL         0.0400
+     18 H9          4.4459   -3.1128    2.1653 H         1 MOL         0.0400
+     19 H10         1.0027   -0.6427    4.5572 H         1 MOL         0.3869
+     20 H11         2.5280   -1.4861    4.5909 H         1 MOL         0.3869
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
+    20    9   20 1
diff --git a/tripos_mol2/mobley_5600967.mol2 b/tripos_mol2/mobley_5600967.mol2
new file mode 100644
index 00000000..6ada4a6e
--- /dev/null
+++ b/tripos_mol2/mobley_5600967.mol2
@@ -0,0 +1,60 @@
+@<TRIPOS>MOLECULE
+4-methoxy-N,N-dimethyl-benzamide
+   26    26     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8054   -1.0908   -0.1541 C.ar      1 MOL        -0.0667
+      2 C2          2.7528   -1.6967    1.9842 C.ar      1 MOL        -0.0667
+      3 C3          0.6942   -0.5489    0.4917 C.ar      1 MOL        -0.1857
+      4 C4          1.6417   -1.1547    2.6301 C.ar      1 MOL        -0.1857
+      5 C5          2.8347   -1.6648    0.5921 C.ar      1 MOL        -0.1635
+      6 C6          0.6123   -0.5808    1.8838 C.ar      1 MOL         0.1375
+      7 C7          3.9934   -2.2297   -0.0811 C.2       1 MOL         0.6757
+      8 C8          6.3044   -1.8987   -0.9927 C.3       1 MOL         0.0837
+      9 C9          5.1220    0.0101    0.0356 C.3       1 MOL         0.0837
+     10 C10        -1.4877    0.5186    1.6908 C.3       1 MOL         0.1123
+     11 N1          5.1022   -1.4026   -0.3378 N.am      1 MOL        -0.4832
+     12 O1          3.9386   -3.4296   -0.3818 O.2       1 MOL        -0.5930
+     13 O2         -0.4719   -0.0522    2.5143 O.3       1 MOL        -0.3240
+     14 H1          1.8583   -1.0599   -1.2394 H         1 MOL         0.1431
+     15 H2          3.5497   -2.1414    2.5747 H         1 MOL         0.1431
+     16 H3         -0.1044   -0.1033   -0.0951 H         1 MOL         0.1481
+     17 H4          1.5833   -1.1827    3.7147 H         1 MOL         0.1481
+     18 H5          6.2186   -1.7795   -2.0759 H         1 MOL         0.0421
+     19 H6          6.4485   -2.9585   -0.7656 H         1 MOL         0.0421
+     20 H7          7.1802   -1.3437   -0.6459 H         1 MOL         0.0421
+     21 H8          5.5232    0.1261    1.0458 H         1 MOL         0.0421
+     22 H9          4.1096    0.4222    0.0094 H         1 MOL         0.0421
+     23 H10         5.7487    0.5758   -0.6591 H         1 MOL         0.0421
+     24 H11        -2.2942    0.9033    2.3198 H         1 MOL         0.0468
+     25 H12        -1.8747   -0.2421    1.0082 H         1 MOL         0.0468
+     26 H13        -1.0569    1.3392    1.1123 H         1 MOL         0.0468
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   13 1
+     9    7   11 am
+    10    7   12 2
+    11    8   11 1
+    12    9   11 1
+    13   10   13 1
+    14    1   14 1
+    15    2   15 1
+    16    3   16 1
+    17    4   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
+    21    9   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
+    25   10   25 1
+    26   10   26 1
diff --git a/tripos_mol2/mobley_5616693.mol2 b/tripos_mol2/mobley_5616693.mol2
new file mode 100644
index 00000000..891c4b32
--- /dev/null
+++ b/tripos_mol2/mobley_5616693.mol2
@@ -0,0 +1,66 @@
+@<TRIPOS>MOLECULE
+(2S,5R)-2-isopropyl-5-methyl-cyclohexanone
+   29    29     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1745   -0.6413   -2.0179 C.2       1 MOL         0.5704
+      2 C2         -0.0176    0.4586   -0.9953 C.3       1 MOL        -0.1785
+      3 C3         -2.2816   -0.8278   -2.4091 C.3       1 MOL        -0.0713
+      4 C4         -2.5093    0.2238   -1.3229 C.3       1 MOL        -0.0818
+      5 C5         -0.9885   -1.6141   -2.1782 C.3       1 MOL        -0.1549
+      6 C6         -1.3300    1.2032   -1.2462 C.3       1 MOL        -0.0609
+      7 C7         -1.5684    2.2506   -0.1607 C.3       1 MOL        -0.0911
+      8 C8         -1.6100   -3.8501   -3.1361 C.3       1 MOL        -0.0901
+      9 C9         -1.0260   -1.9472   -4.6663 C.3       1 MOL        -0.0901
+     10 C10        -0.7470   -2.6022   -3.3148 C.3       1 MOL        -0.0618
+     11 O1          1.2452   -0.7776   -2.6081 O.2       1 MOL        -0.5335
+     12 H1          0.0001   -0.0007   -0.0003 H         1 MOL         0.0687
+     13 H2          0.8277    1.1530   -1.0607 H         1 MOL         0.0687
+     14 H3         -3.1365   -1.5142   -2.4306 H         1 MOL         0.0508
+     15 H4         -2.2478   -0.3283   -3.3861 H         1 MOL         0.0508
+     16 H5         -3.4345    0.7704   -1.5410 H         1 MOL         0.0448
+     17 H6         -2.6521   -0.2739   -0.3554 H         1 MOL         0.0448
+     18 H7         -1.0635   -2.1769   -1.2392 H         1 MOL         0.0687
+     19 H8         -1.2552    1.7234   -2.2109 H         1 MOL         0.0546
+     20 H9         -1.6473    1.7646    0.8104 H         1 MOL         0.0372
+     21 H10        -2.4915    2.7907   -0.3651 H         1 MOL         0.0372
+     22 H11        -0.7394    2.9563   -0.1401 H         1 MOL         0.0372
+     23 H12        -2.6769   -3.6019   -3.1520 H         1 MOL         0.0353
+     24 H13        -1.3907   -4.3403   -2.1818 H         1 MOL         0.0353
+     25 H14        -1.4189   -4.5736   -3.9357 H         1 MOL         0.0353
+     26 H15        -2.0694   -1.6226   -4.7436 H         1 MOL         0.0353
+     27 H16        -0.8268   -2.6453   -5.4863 H         1 MOL         0.0353
+     28 H17        -0.3870   -1.0697   -4.8115 H         1 MOL         0.0353
+     29 H18         0.3070   -2.9068   -3.2913 H         1 MOL         0.0682
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    5 1
+     3    1   11 2
+     4    2    6 1
+     5    3    4 1
+     6    3    5 1
+     7    4    6 1
+     8    5   10 1
+     9    6    7 1
+    10    8   10 1
+    11    9   10 1
+    12    2   12 1
+    13    2   13 1
+    14    3   14 1
+    15    3   15 1
+    16    4   16 1
+    17    4   17 1
+    18    5   18 1
+    19    6   19 1
+    20    7   20 1
+    21    7   21 1
+    22    7   22 1
+    23    8   23 1
+    24    8   24 1
+    25    8   25 1
+    26    9   26 1
+    27    9   27 1
+    28    9   28 1
+    29   10   29 1
diff --git a/mol2files_sybyl/mobley_5627459.mol2 b/tripos_mol2/mobley_5627459.mol2
similarity index 56%
rename from mol2files_sybyl/mobley_5627459.mol2
rename to tripos_mol2/mobley_5627459.mol2
index 9399bec8..bf870bdc 100644
--- a/mol2files_sybyl/mobley_5627459.mol2
+++ b/tripos_mol2/mobley_5627459.mol2
@@ -1,23 +1,23 @@
 @<TRIPOS>MOLECULE
-isobutyraldehyde
+2-methylpropanal
    13    12     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -2.1993    0.5040    1.5020 C.2       1 MOL         0.5627
-      2 C2         -0.4393   -0.8920    0.4598 C.3       1 MOL        -0.0844
-      3 C3         -2.5622   -1.9747    1.2574 C.3       1 MOL        -0.0844
-      4 C4         -1.9421   -0.7229    0.6486 C.3       1 MOL        -0.1830
-      5 O1         -2.8146    0.4990    2.5633 O.2       1 MOL        -0.5202
-      6 H1         -1.8235    1.4547    1.0842 H         1 MOL        -0.0077
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0410
-      8 H3         -0.2200   -1.7475   -0.1872 H         1 MOL         0.0410
-      9 H4          0.0663   -1.0486    1.4193 H         1 MOL         0.0410
-     10 H5         -2.3870   -2.8471    0.6192 H         1 MOL         0.0410
-     11 H6         -3.6448   -1.8560    1.3752 H         1 MOL         0.0410
-     12 H7         -2.1435   -2.1865    2.2474 H         1 MOL         0.0410
-     13 H8         -2.4061   -0.5326   -0.3263 H         1 MOL         0.0713
+      1 C1         -2.1993    0.5040    1.5020 C.2       1 MOL         0.5666
+      2 C2         -0.4393   -0.8920    0.4598 C.3       1 MOL        -0.0863
+      3 C3         -2.5622   -1.9747    1.2574 C.3       1 MOL        -0.0863
+      4 C4         -1.9421   -0.7229    0.6486 C.3       1 MOL        -0.1833
+      5 O1         -2.8146    0.4990    2.5633 O.2       1 MOL        -0.5214
+      6 H1         -1.8235    1.4547    1.0842 H         1 MOL        -0.0089
+      7 H2          0.0562   -1.0841    1.4177 H         1 MOL         0.0421
+      8 H3          0.0045    0.0098    0.0256 H         1 MOL         0.0421
+      9 H4         -0.2147   -1.7372   -0.2004 H         1 MOL         0.0421
+     10 H5         -2.1198   -2.1938    2.2347 H         1 MOL         0.0421
+     11 H6         -2.3991   -2.8444    0.6115 H         1 MOL         0.0421
+     12 H7         -3.6438   -1.8602    1.3902 H         1 MOL         0.0421
+     13 H8         -2.4061   -0.5326   -0.3263 H         1 MOL         0.0667
 @<TRIPOS>BOND
      1    1    4 1
      2    1    5 2
diff --git a/tripos_mol2/mobley_5631798.mol2 b/tripos_mol2/mobley_5631798.mol2
new file mode 100644
index 00000000..2a3b76c9
--- /dev/null
+++ b/tripos_mol2/mobley_5631798.mol2
@@ -0,0 +1,15 @@
+@<TRIPOS>MOLECULE
+ammonia
+    4     3     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 N1         -0.1928   -0.0275   -0.2222 N.3       1 MOL        -1.0100
+      2 H1         -0.6347    0.2631    0.6488 H         1 MOL         0.3367
+      3 H2          0.5328    0.6620   -0.4131 H         1 MOL         0.3367
+      4 H3          0.2947   -0.8976   -0.0135 H         1 MOL         0.3367
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
diff --git a/tripos_mol2/mobley_5665561.mol2 b/tripos_mol2/mobley_5665561.mol2
new file mode 100644
index 00000000..4cd9b729
--- /dev/null
+++ b/tripos_mol2/mobley_5665561.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+1,3-dimethylnaphthalene
+   24    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1272
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1316
+      3 C3         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1193
+      4 C4          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1173
+      5 C5          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1262
+      6 C6          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.1303
+      7 C7          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0294
+      8 C8          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0345
+      9 C9          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.0699
+     10 C10         3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.0614
+     11 C11         3.5033   -6.7276   -0.1671 C.3       1 MOL        -0.0541
+     12 C12         4.3821   -1.9565   -1.2266 C.3       1 MOL        -0.0562
+     13 H1         -1.5075   -1.7931    0.8096 H         1 MOL         0.1306
+     14 H2          0.0001    0.0001    0.0011 H         1 MOL         0.1310
+     15 H3         -0.7269   -4.1247    0.9042 H         1 MOL         0.1312
+     16 H4          2.2794   -0.5227   -0.7152 H         1 MOL         0.1323
+     17 H5          1.0727   -5.8042    0.5390 H         1 MOL         0.1318
+     18 H6          4.8809   -4.5542   -0.9922 H         1 MOL         0.1312
+     19 H7          3.2903   -7.2400   -1.1133 H         1 MOL         0.0444
+     20 H8          4.5844   -6.7735    0.0177 H         1 MOL         0.0444
+     21 H9          3.0182   -7.2828    0.6462 H         1 MOL         0.0444
+     22 H10         4.2870   -1.8484   -2.3119 H         1 MOL         0.0453
+     23 H11         4.1930   -0.9848   -0.7572 H         1 MOL         0.0453
+     24 H12         5.4151   -2.2339   -0.9887 H         1 MOL         0.0453
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    7 ar
+     5    4    8 ar
+     6    5    7 ar
+     7    5    9 ar
+     8    6    9 ar
+     9    6   10 ar
+    10    7    8 ar
+    11    8   10 ar
+    12    9   11 1
+    13   10   12 1
+    14    1   13 1
+    15    2   14 1
+    16    3   15 1
+    17    4   16 1
+    18    5   17 1
+    19    6   18 1
+    20   11   19 1
+    21   11   20 1
+    22   11   21 1
+    23   12   22 1
+    24   12   23 1
+    25   12   24 1
diff --git a/tripos_mol2/mobley_5690766.mol2 b/tripos_mol2/mobley_5690766.mol2
new file mode 100644
index 00000000..3511d9a3
--- /dev/null
+++ b/tripos_mol2/mobley_5690766.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+hexa-1,5-diene
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -6.6308    3.3691   -1.1698 C.2       1 MOL        -0.2219
+      2 C2         -2.3774    4.3333   -1.4132 C.2       1 MOL        -0.2219
+      3 C3         -5.9041    3.3173   -2.2917 C.2       1 MOL        -0.1638
+      4 C4         -2.9329    3.1236   -1.5461 C.2       1 MOL        -0.1638
+      5 C5         -4.9964    2.1764   -2.6522 C.3       1 MOL        -0.0488
+      6 C6         -3.5376    2.6132   -2.8225 C.3       1 MOL        -0.0488
+      7 H1         -7.2741    4.2136   -0.9490 H         1 MOL         0.1111
+      8 H2         -6.5908    2.5574   -0.4518 H         1 MOL         0.1111
+      9 H3         -1.9518    4.6617   -0.4716 H         1 MOL         0.1111
+     10 H4         -2.3405    5.0162   -2.2548 H         1 MOL         0.1111
+     11 H5         -5.9748    4.1412   -2.9972 H         1 MOL         0.1175
+     12 H6         -2.9432    2.4575   -0.6872 H         1 MOL         0.1175
+     13 H7         -5.3486    1.7535   -3.6010 H         1 MOL         0.0474
+     14 H8         -5.0627    1.3714   -1.9093 H         1 MOL         0.0474
+     15 H9         -3.4609    3.3622   -3.6208 H         1 MOL         0.0474
+     16 H10        -2.9486    1.7479   -3.1508 H         1 MOL         0.0474
+@<TRIPOS>BOND
+     1    1    3 2
+     2    2    4 2
+     3    3    5 1
+     4    4    6 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    4   12 1
+    12    5   13 1
+    13    5   14 1
+    14    6   15 1
+    15    6   16 1
diff --git a/tripos_mol2/mobley_5692472.mol2 b/tripos_mol2/mobley_5692472.mol2
new file mode 100644
index 00000000..f6a84892
--- /dev/null
+++ b/tripos_mol2/mobley_5692472.mol2
@@ -0,0 +1,27 @@
+@<TRIPOS>MOLECULE
+N-methylmethanamine
+   10     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.0277    0.1348    0.3510 C.3       1 MOL         0.1505
+      2 C2          2.3857    0.4585    2.3034 C.3       1 MOL         0.1505
+      3 N1          1.0302    0.2824    1.8002 N.3       1 MOL        -0.8285
+      4 H1          1.6257   -0.7330    0.0608 H         1 MOL         0.0282
+      5 H2          1.4498    1.0265   -0.1204 H         1 MOL         0.0282
+      6 H3          0.0062   -0.0039   -0.0131 H         1 MOL         0.0282
+      7 H4          3.0004   -0.4053    2.0373 H         1 MOL         0.0282
+      8 H5          2.3744    0.5605    3.3920 H         1 MOL         0.0282
+      9 H6          2.8354    1.3568    1.8719 H         1 MOL         0.0282
+     10 H7          0.4693    1.0948    2.0556 H         1 MOL         0.3585
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    1    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
diff --git a/tripos_mol2/mobley_5708811.mol2 b/tripos_mol2/mobley_5708811.mol2
new file mode 100644
index 00000000..c39be74d
--- /dev/null
+++ b/tripos_mol2/mobley_5708811.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+3,6-dichloro-2-methoxy-benzoic acid
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1322
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0890
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1190
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1504
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0635
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0077
+      7 C7          3.9515   -2.2705    2.7761 C.2       1 MOL         0.6586
+      8 C8          1.1315   -2.2236    4.6501 C.3       1 MOL         0.1100
+      9 O1          4.2905   -3.4523    2.7010 O.2       1 MOL        -0.5342
+     10 O2          4.5583   -1.3868    3.6113 O.3       1 MOL        -0.5781
+     11 O3          1.7623   -1.1009    4.0403 O.3       1 MOL        -0.3271
+     12 Cl1         4.2365   -2.3280   -0.2681 Cl        1 MOL        -0.0525
+     13 Cl2        -0.5831    0.2357    2.7586 Cl        1 MOL        -0.0584
+     14 H1          1.9031   -1.0112   -1.1992 H         1 MOL         0.1605
+     15 H2          0.0073   -0.0032   -0.0148 H         1 MOL         0.1578
+     16 H3          1.1697   -2.1180    5.7371 H         1 MOL         0.0507
+     17 H4          1.6422   -3.1402    4.3442 H         1 MOL         0.0507
+     18 H5          0.0887   -2.2645    4.3267 H         1 MOL         0.0507
+     19 H6          5.2817   -1.7925    4.1352 H         1 MOL         0.4452
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    5 ar
+     6    3    7 1
+     7    4    6 ar
+     8    4   11 1
+     9    5   12 1
+    10    6   13 1
+    11    7    9 2
+    12    7   10 1
+    13    8   11 1
+    14    1   14 1
+    15    2   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19   10   19 1
diff --git a/tripos_mol2/mobley_5732611.mol2 b/tripos_mol2/mobley_5732611.mol2
new file mode 100644
index 00000000..ed1361b1
--- /dev/null
+++ b/tripos_mol2/mobley_5732611.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+4-methyl-1H-imidazole
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6549   -0.7784   -0.3640 C.2       1 MOL        -0.2600
+      2 C2          1.3133   -2.8020   -0.9371 C.2       1 MOL         0.3862
+      3 C3          1.9499   -0.7740   -0.8259 C.2       1 MOL         0.3048
+      4 C4          2.8640    0.3704   -0.9623 C.3       1 MOL        -0.1149
+      5 N1          2.3537   -2.0366   -1.1813 N.2       1 MOL        -0.6636
+      6 N2          0.2603   -2.0844   -0.4416 N.pl3     1 MOL        -0.3241
+      7 H1         -0.0017   -0.0013    0.0001 H         1 MOL         0.1772
+      8 H2          1.2572   -3.8698   -1.0946 H         1 MOL         0.0595
+      9 H3          3.4559    0.5244   -0.0429 H         1 MOL         0.0456
+     10 H4          3.5771    0.2399   -1.7967 H         1 MOL         0.0456
+     11 H5          2.3263    1.3133   -1.1715 H         1 MOL         0.0456
+     12 H6         -0.6443   -2.4529   -0.1796 H         1 MOL         0.2981
+@<TRIPOS>BOND
+     1    1    3 2
+     2    1    6 1
+     3    2    5 2
+     4    2    6 1
+     5    3    4 1
+     6    3    5 1
+     7    1    7 1
+     8    2    8 1
+     9    4    9 1
+    10    4   10 1
+    11    4   11 1
+    12    6   12 1
diff --git a/tripos_mol2/mobley_5747188.mol2 b/tripos_mol2/mobley_5747188.mol2
new file mode 100644
index 00000000..a8a2def3
--- /dev/null
+++ b/tripos_mol2/mobley_5747188.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+1-methyl-2-nitro-benzene
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0988
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1309
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1308
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0842
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0222
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1489
+      7 C7          4.0050   -2.2955    2.7442 C.3       1 MOL        -0.0736
+      8 N1          1.7360   -1.0868    4.0965 N.pl3     1 MOL         0.3050
+      9 O1          1.1798   -2.0516    4.6723 O.3       1 MOL        -0.1969
+     10 O2          2.2381   -0.1292    4.7308 O.2       1 MOL        -0.1969
+     11 H1          1.9185   -1.0201   -1.1979 H         1 MOL         0.1435
+     12 H2          0.0009    0.0015   -0.0000 H         1 MOL         0.1469
+     13 H3          3.7559   -2.0758    0.0732 H         1 MOL         0.1464
+     14 H4         -0.0826   -0.0323    2.4667 H         1 MOL         0.1563
+     15 H5          4.7858   -1.5579    2.9610 H         1 MOL         0.0617
+     16 H6          3.6589   -2.7282    3.6905 H         1 MOL         0.0617
+     17 H7          4.4466   -3.1125    2.1610 H         1 MOL         0.0617
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    8    9 1
+    10    8   10 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/tripos_mol2/mobley_5747981.mol2 b/tripos_mol2/mobley_5747981.mol2
new file mode 100644
index 00000000..b9b048ea
--- /dev/null
+++ b/tripos_mol2/mobley_5747981.mol2
@@ -0,0 +1,55 @@
+@<TRIPOS>MOLECULE
+1,1,1,2-tetramethoxyethane
+   24    23     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.6477   -1.5735   -3.0067 C.3       1 MOL         0.1110
+      2 C2          0.8090   -1.7094    1.5100 C.3       1 MOL         0.1321
+      3 C3         -2.4629    0.3119    0.1953 C.3       1 MOL         0.1321
+      4 C4          0.3693    2.2068    0.3520 C.3       1 MOL         0.1321
+      5 C5          0.9068   -0.2287   -1.2275 C.3       1 MOL         0.1108
+      6 C6         -0.1172   -0.1296   -0.0787 C.3       1 MOL         0.5304
+      7 O1          0.7587   -1.4729   -1.9036 O.3       1 MOL        -0.3858
+      8 O2         -0.2213   -1.4127    0.5776 O.3       1 MOL        -0.4390
+      9 O3         -1.3788    0.1793   -0.7157 O.3       1 MOL        -0.4390
+     10 O4          0.2610    0.8881    0.8684 O.3       1 MOL        -0.4390
+     11 H1          1.5079   -2.5377   -3.5015 H         1 MOL         0.0353
+     12 H2          2.6781   -1.4782   -2.6552 H         1 MOL         0.0353
+     13 H3          1.4299   -0.7690   -3.7132 H         1 MOL         0.0353
+     14 H4          0.6345   -2.6965    1.9451 H         1 MOL         0.0401
+     15 H5          0.8202   -0.9499    2.2959 H         1 MOL         0.0401
+     16 H6          1.7700   -1.7074    0.9904 H         1 MOL         0.0401
+     17 H7         -3.3771    0.5440   -0.3564 H         1 MOL         0.0401
+     18 H8         -2.2438    1.1090    0.9102 H         1 MOL         0.0401
+     19 H9         -2.5934   -0.6306    0.7322 H         1 MOL         0.0401
+     20 H10         0.6596    2.8902    1.1537 H         1 MOL         0.0401
+     21 H11        -0.5902    2.5128   -0.0725 H         1 MOL         0.0401
+     22 H12         1.1325    2.2208   -0.4298 H         1 MOL         0.0401
+     23 H13         1.9350   -0.1470   -0.8616 H         1 MOL         0.0438
+     24 H14         0.7473    0.5629   -1.9674 H         1 MOL         0.0438
+@<TRIPOS>BOND
+     1    1    7 1
+     2    2    8 1
+     3    3    9 1
+     4    4   10 1
+     5    5    6 1
+     6    5    7 1
+     7    6    8 1
+     8    6    9 1
+     9    6   10 1
+    10    1   11 1
+    11    1   12 1
+    12    1   13 1
+    13    2   14 1
+    14    2   15 1
+    15    2   16 1
+    16    3   17 1
+    17    3   18 1
+    18    3   19 1
+    19    4   20 1
+    20    4   21 1
+    21    4   22 1
+    22    5   23 1
+    23    5   24 1
diff --git a/mol2files_sybyl/mobley_5759258.mol2 b/tripos_mol2/mobley_5759258.mol2
similarity index 71%
rename from mol2files_sybyl/mobley_5759258.mol2
rename to tripos_mol2/mobley_5759258.mol2
index 6a725a79..8ec4bb22 100644
--- a/mol2files_sybyl/mobley_5759258.mol2
+++ b/tripos_mol2/mobley_5759258.mol2
@@ -1,28 +1,28 @@
 @<TRIPOS>MOLECULE
-pentan_1_ol
+pentan-1-ol
    18    17     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.8186   -0.3802    0.6691 C.3       1 MOL        -0.0899
-      2 C2          1.6185   -1.4417   -0.0691 C.3       1 MOL        -0.0779
-      3 C3          2.2938   -0.8687   -1.3148 C.3       1 MOL        -0.0748
-      4 C4          3.1237   -1.9294   -2.0346 C.3       1 MOL        -0.1124
-      5 C5          3.8336   -1.3564   -3.2530 C.3       1 MOL         0.1298
-      6 O1          4.5965   -2.3862   -3.8665 O.3       1 MOL        -0.6007
-      7 H1          1.4639    0.4427    0.9930 H         1 MOL         0.0321
-      8 H2          0.0303    0.0315    0.0309 H         1 MOL         0.0321
-      9 H3          0.3462   -0.8110    1.5574 H         1 MOL         0.0321
-     10 H4          0.9505   -2.2636   -0.3519 H         1 MOL         0.0380
-     11 H5          2.3753   -1.8563    0.6070 H         1 MOL         0.0380
-     12 H6          1.5317   -0.4729   -1.9971 H         1 MOL         0.0427
-     13 H7          2.9390   -0.0288   -1.0292 H         1 MOL         0.0427
-     14 H8          2.4843   -2.7645   -2.3467 H         1 MOL         0.0448
-     15 H9          3.8659   -2.3597   -1.3509 H         1 MOL         0.0448
-     16 H10         4.5106   -0.5456   -2.9657 H         1 MOL         0.0408
-     17 H11         3.1116   -0.9763   -3.9827 H         1 MOL         0.0408
-     18 H12         4.9126   -2.9641   -3.1531 H         1 MOL         0.3968
+      1 C1          0.8186   -0.3802    0.6691 C.3       1 MOL        -0.0922
+      2 C2          1.6185   -1.4417   -0.0691 C.3       1 MOL        -0.0792
+      3 C3          2.2938   -0.8687   -1.3148 C.3       1 MOL        -0.0788
+      4 C4          3.1237   -1.9294   -2.0346 C.3       1 MOL        -0.0843
+      5 C5          3.8336   -1.3564   -3.2530 C.3       1 MOL         0.1323
+      6 O1          4.5965   -2.3862   -3.8665 O.3       1 MOL        -0.6022
+      7 H1          1.4582    0.4571    0.9663 H         1 MOL         0.0331
+      8 H2          0.0111    0.0099    0.0414 H         1 MOL         0.0331
+      9 H3          0.3713   -0.8036    1.5739 H         1 MOL         0.0331
+     10 H4          0.9505   -2.2636   -0.3519 H         1 MOL         0.0404
+     11 H5          2.3753   -1.8563    0.6070 H         1 MOL         0.0404
+     12 H6          1.5317   -0.4729   -1.9971 H         1 MOL         0.0386
+     13 H7          2.9390   -0.0288   -1.0292 H         1 MOL         0.0386
+     14 H8          2.4843   -2.7645   -2.3467 H         1 MOL         0.0549
+     15 H9          3.8659   -2.3597   -1.3509 H         1 MOL         0.0549
+     16 H10         4.5106   -0.5456   -2.9657 H         1 MOL         0.0195
+     17 H11         3.1116   -0.9763   -3.9827 H         1 MOL         0.0195
+     18 H12         5.0348   -1.9896   -4.6369 H         1 MOL         0.3981
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_5760563.mol2 b/tripos_mol2/mobley_5760563.mol2
similarity index 56%
rename from mol2files_sybyl/mobley_5760563.mol2
rename to tripos_mol2/mobley_5760563.mol2
index 74d17062..2e19ec1d 100644
--- a/mol2files_sybyl/mobley_5760563.mol2
+++ b/tripos_mol2/mobley_5760563.mol2
@@ -1,23 +1,23 @@
 @<TRIPOS>MOLECULE
-dimethyl_sulfate
+dimethyl sulfate
    13    12     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.9056    0.5937   -0.1920 C.3       1 MOL         0.1661
-      2 C2          2.8912    4.6411    2.3337 C.3       1 MOL         0.1661
-      3 O1          2.4485    3.2406   -0.3603 O.2       1 MOL        -0.6635
-      4 O2          3.4635    1.6803    1.3422 O.2       1 MOL        -0.6635
-      5 O3          1.0186    1.5714    0.8310 O.3       1 MOL        -0.5728
-      6 O4          1.9981    3.5680    2.0770 O.3       1 MOL        -0.5728
-      7 S1          2.3591    2.5054    0.8880 S.o2      1 MOL         1.8337
-      8 H1          1.8788    0.4483   -0.6672 H         1 MOL         0.0511
-      9 H2          0.1722    0.9230   -0.9324 H         1 MOL         0.0511
-     10 H3          0.5748   -0.3483    0.2516 H         1 MOL         0.0511
-     11 H4          2.6068    5.5055    1.7287 H         1 MOL         0.0511
-     12 H5          3.9114    4.3331    2.0914 H         1 MOL         0.0511
-     13 H6          2.8342    4.9055    3.3923 H         1 MOL         0.0511
+      1 C1          0.9056    0.5937   -0.1920 C.3       1 MOL         0.1542
+      2 C2          2.8912    4.6411    2.3337 C.3       1 MOL         0.1542
+      3 O1          2.4485    3.2406   -0.3603 O.2       1 MOL        -0.6787
+      4 O2          3.4635    1.6803    1.3422 O.2       1 MOL        -0.6787
+      5 O3          1.0186    1.5714    0.8310 O.3       1 MOL        -0.5482
+      6 O4          1.9981    3.5680    2.0770 O.3       1 MOL        -0.5482
+      7 S1          2.3591    2.5054    0.8880 S.o2      1 MOL         1.8300
+      8 H1         -0.0432    0.0621   -0.0857 H         1 MOL         0.0526
+      9 H2          1.7394   -0.1091   -0.1193 H         1 MOL         0.0526
+     10 H3          0.9348    1.0915   -1.1642 H         1 MOL         0.0526
+     11 H4          2.5027    5.2515    3.1526 H         1 MOL         0.0526
+     12 H5          3.0005    5.2490    1.4320 H         1 MOL         0.0526
+     13 H6          3.8647    4.2335    2.6161 H         1 MOL         0.0526
 @<TRIPOS>BOND
      1    1    5 1
      2    2    6 1
diff --git a/tripos_mol2/mobley_5816127.mol2 b/tripos_mol2/mobley_5816127.mol2
new file mode 100644
index 00000000..843582cc
--- /dev/null
+++ b/tripos_mol2/mobley_5816127.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+2-methoxyethanol
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -4.4874   -0.0068   -0.1997 C.3       1 MOL         0.1172
+      2 C2         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1275
+      3 C3         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1221
+      4 O1         -0.8015    1.7855   -0.0410 O.3       1 MOL        -0.6035
+      5 O2         -3.2827    0.5410    0.3172 O.3       1 MOL        -0.4229
+      6 H1         -5.3375    0.5804    0.1560 H         1 MOL         0.0342
+      7 H2         -4.5860   -1.0452    0.1267 H         1 MOL         0.0342
+      8 H3         -4.4542    0.0285   -1.2912 H         1 MOL         0.0342
+      9 H4          0.0040   -0.0891    0.1246 H         1 MOL         0.0358
+     10 H5         -0.9377    0.4835    1.5341 H         1 MOL         0.0358
+     11 H6         -2.2509   -1.2251    0.2298 H         1 MOL         0.0408
+     12 H7         -2.1275   -0.1762   -1.2145 H         1 MOL         0.0408
+     13 H8          0.0079    2.1639    0.3380 H         1 MOL         0.4040
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    3 1
+     3    2    4 1
+     4    3    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
diff --git a/tripos_mol2/mobley_5852491.mol2 b/tripos_mol2/mobley_5852491.mol2
new file mode 100644
index 00000000..c62301f1
--- /dev/null
+++ b/tripos_mol2/mobley_5852491.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+methylcyclopentane
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.3396    0.4881   -0.9209 C.3       1 MOL        -0.0806
+      2 C2         -1.6799   -0.1059   -1.3575 C.3       1 MOL        -0.0806
+      3 C3          0.6372    0.2135   -2.0602 C.3       1 MOL        -0.0772
+      4 C4         -1.4494   -0.6928   -2.7462 C.3       1 MOL        -0.0772
+      5 C5          0.0448   -0.9981   -2.7731 C.3       1 MOL        -0.0726
+      6 C6          0.5910   -1.1933   -4.1767 C.3       1 MOL        -0.0839
+      7 H1         -0.4177    1.5603   -0.7140 H         1 MOL         0.0395
+      8 H2          0.0001    0.0002    0.0001 H         1 MOL         0.0395
+      9 H3         -1.9816   -0.8924   -0.6562 H         1 MOL         0.0395
+     10 H4         -2.4752    0.6460   -1.3688 H         1 MOL         0.0395
+     11 H5          0.6759    1.0810   -2.7306 H         1 MOL         0.0418
+     12 H6          1.6518    0.0271   -1.6944 H         1 MOL         0.0418
+     13 H7         -2.0608   -1.5833   -2.9215 H         1 MOL         0.0418
+     14 H8         -1.7106    0.0501   -3.5100 H         1 MOL         0.0418
+     15 H9          0.2424   -1.9013   -2.1809 H         1 MOL         0.0445
+     16 H10         0.4038   -0.3041   -4.7819 H         1 MOL         0.0340
+     17 H11         0.1092   -2.0489   -4.6538 H         1 MOL         0.0340
+     18 H12         1.6674   -1.3724   -4.1416 H         1 MOL         0.0340
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    5    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    4   14 1
+    15    5   15 1
+    16    6   16 1
+    17    6   17 1
+    18    6   18 1
diff --git a/tripos_mol2/mobley_5857.mol2 b/tripos_mol2/mobley_5857.mol2
new file mode 100644
index 00000000..96f3ca42
--- /dev/null
+++ b/tripos_mol2/mobley_5857.mol2
@@ -0,0 +1,43 @@
+@<TRIPOS>MOLECULE
+quinoline
+   17    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1298    2.0977   -0.4527 C.ar      1 MOL        -0.1268
+      2 C2         -0.5469    0.8976   -0.2738 C.ar      1 MOL        -0.1238
+      3 C3         -4.0902    4.2376   -1.4936 C.ar      1 MOL        -0.2498
+      4 C4         -0.5812    3.2417   -0.8037 C.ar      1 MOL        -0.1115
+      5 C5         -2.7151    4.3237   -1.3301 C.ar      1 MOL        -0.0801
+      6 C6         -1.9323    0.8440   -0.4461 C.ar      1 MOL        -0.1643
+      7 C7         -4.6804    3.0058   -1.2959 C.ar      1 MOL         0.4113
+      8 C8         -1.9747    3.1875   -0.9770 C.ar      1 MOL        -0.1480
+      9 C9         -2.6683    1.9725   -0.7968 C.ar      1 MOL         0.3931
+     10 N1         -4.0027    1.8858   -0.9548 N.ar      1 MOL        -0.6576
+     11 H1          1.2068    2.1425   -0.3219 H         1 MOL         0.1343
+     12 H2          0.0001    0.0000   -0.0007 H         1 MOL         0.1355
+     13 H3         -4.6779    5.1058   -1.7678 H         1 MOL         0.1436
+     14 H4         -0.0422    4.1763   -0.9411 H         1 MOL         0.1337
+     15 H5         -2.2235    5.2822   -1.4809 H         1 MOL         0.1377
+     16 H6         -2.4389   -0.1083   -0.2998 H         1 MOL         0.1509
+     17 H7         -5.7519    2.8778   -1.4106 H         1 MOL         0.0218
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    6 ar
+     4    3    5 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    8 ar
+     8    6    9 ar
+     9    7   10 ar
+    10    8    9 ar
+    11    9   10 ar
+    12    1   11 1
+    13    2   12 1
+    14    3   13 1
+    15    4   14 1
+    16    5   15 1
+    17    6   16 1
+    18    7   17 1
diff --git a/mol2files_sybyl/mobley_5880265.mol2 b/tripos_mol2/mobley_5880265.mol2
similarity index 65%
rename from mol2files_sybyl/mobley_5880265.mol2
rename to tripos_mol2/mobley_5880265.mol2
index e1f81645..2a59aabd 100644
--- a/mol2files_sybyl/mobley_5880265.mol2
+++ b/tripos_mol2/mobley_5880265.mol2
@@ -1,32 +1,32 @@
 @<TRIPOS>MOLECULE
-2_butoxyethanol
+2-butoxyethanol
    22    21     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.4086   -1.0630   -0.1228 C.3       1 MOL        -0.0907
-      2 C2         -0.5745   -2.0349    0.5099 C.3       1 MOL        -0.0769
-      3 C3         -1.9307   -1.9925   -0.1885 C.3       1 MOL        -0.0800
-      4 C4         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1348
-      5 C5         -6.3901   -3.6833   -0.5413 C.3       1 MOL         0.1310
-      6 C6         -5.0930   -3.8319    0.2302 C.3       1 MOL         0.0959
-      7 O1         -6.1434   -3.9419   -1.9181 O.3       1 MOL        -0.5981
-      8 O2         -4.1377   -2.9159   -0.2877 O.3       1 MOL        -0.4295
-      9 H1          0.5742   -1.3035   -1.1778 H         1 MOL         0.0326
-     10 H2          0.0396   -0.0343   -0.0585 H         1 MOL         0.0326
-     11 H3          1.3732   -1.1106    0.3920 H         1 MOL         0.0326
-     12 H4         -0.1609   -3.0488    0.4588 H         1 MOL         0.0413
-     13 H5         -0.6936   -1.7861    1.5708 H         1 MOL         0.0413
-     14 H6         -2.3601   -0.9850   -0.1238 H         1 MOL         0.0520
-     15 H7         -1.8129   -2.1993   -1.2596 H         1 MOL         0.0520
-     16 H8         -2.5190   -4.0157    0.3261 H         1 MOL         0.0262
-     17 H9         -3.0903   -2.7735    1.4699 H         1 MOL         0.0262
-     18 H10        -6.7885   -2.6680   -0.4513 H         1 MOL         0.0530
-     19 H11        -7.1322   -4.4036   -0.1850 H         1 MOL         0.0530
-     20 H12        -4.6863   -4.8429    0.1275 H         1 MOL         0.0333
-     21 H13        -5.2486   -3.6030    1.2885 H         1 MOL         0.0333
-     22 H14        -5.3303   -3.4656   -2.1501 H         1 MOL         0.4042
+      1 C1          0.4086   -1.0630   -0.1228 C.3       1 MOL        -0.0919
+      2 C2         -0.5745   -2.0349    0.5099 C.3       1 MOL        -0.0793
+      3 C3         -1.9307   -1.9925   -0.1885 C.3       1 MOL        -0.0844
+      4 C4         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1310
+      5 C5         -6.3901   -3.6833   -0.5413 C.3       1 MOL         0.1253
+      6 C6         -5.0930   -3.8319    0.2302 C.3       1 MOL         0.0911
+      7 O1         -6.8781   -2.3572   -0.3777 O.3       1 MOL        -0.5943
+      8 O2         -4.1377   -2.9159   -0.2877 O.3       1 MOL        -0.4200
+      9 H1          0.0248   -0.0384   -0.0880 H         1 MOL         0.0353
+     10 H2          1.3724   -1.0868    0.3957 H         1 MOL         0.0353
+     11 H3          0.5802   -1.3260   -1.1712 H         1 MOL         0.0353
+     12 H4         -0.1609   -3.0488    0.4588 H         1 MOL         0.0389
+     13 H5         -0.6936   -1.7861    1.5708 H         1 MOL         0.0389
+     14 H6         -2.3601   -0.9850   -0.1238 H         1 MOL         0.0550
+     15 H7         -1.8129   -2.1993   -1.2596 H         1 MOL         0.0550
+     16 H8         -2.5190   -4.0157    0.3261 H         1 MOL         0.0267
+     17 H9         -3.0903   -2.7735    1.4699 H         1 MOL         0.0267
+     18 H10        -7.1519   -4.3751   -0.1692 H         1 MOL         0.0594
+     19 H11        -6.2231   -3.8577   -1.6082 H         1 MOL         0.0594
+     20 H12        -4.6863   -4.8429    0.1275 H         1 MOL         0.0300
+     21 H13        -5.2486   -3.6030    1.2885 H         1 MOL         0.0300
+     22 H14        -6.1947   -1.7633   -0.7275 H         1 MOL         0.3965
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_588781.mol2 b/tripos_mol2/mobley_588781.mol2
new file mode 100644
index 00000000..d371debd
--- /dev/null
+++ b/tripos_mol2/mobley_588781.mol2
@@ -0,0 +1,68 @@
+@<TRIPOS>MOLECULE
+hexylbenzene
+   30    30     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -8.1959   -1.8785   -5.4124 C.ar      1 MOL        -0.1339
+      2 C2         -7.0778   -2.5258   -5.9382 C.ar      1 MOL        -0.1285
+      3 C3         -8.0483   -0.6623   -4.7455 C.ar      1 MOL        -0.1285
+      4 C4         -5.8121   -1.9570   -5.7971 C.ar      1 MOL        -0.1281
+      5 C5         -6.7825   -0.0935   -4.6043 C.ar      1 MOL        -0.1281
+      6 C6         -5.6644   -0.7408   -5.1301 C.ar      1 MOL        -0.0765
+      7 C7          0.5127   -0.1990   -0.8196 C.3       1 MOL        -0.0924
+      8 C8         -4.3060   -0.1298   -4.9781 C.3       1 MOL        -0.0375
+      9 C9         -0.1514    0.2041   -2.1266 C.3       1 MOL        -0.0793
+     10 C10        -3.6163   -0.5929   -3.6930 C.3       1 MOL        -0.0719
+     11 C11        -1.5373   -0.4248   -2.2676 C.3       1 MOL        -0.0778
+     12 C12        -2.2159    0.0100   -3.5677 C.3       1 MOL        -0.0828
+     13 H1         -9.1816   -2.3209   -5.5236 H         1 MOL         0.1291
+     14 H2         -7.1927   -3.4723   -6.4585 H         1 MOL         0.1302
+     15 H3         -8.9187   -0.1575   -4.3369 H         1 MOL         0.1302
+     16 H4         -4.9465   -2.4686   -6.2098 H         1 MOL         0.1312
+     17 H5         -6.6770    0.8543   -4.0831 H         1 MOL         0.1312
+     18 H6         -0.1085    0.1018    0.0297 H         1 MOL         0.0323
+     19 H7          0.6543   -1.2834   -0.7696 H         1 MOL         0.0323
+     20 H8          1.4906    0.2809   -0.7120 H         1 MOL         0.0323
+     21 H9         -4.4002    0.9635   -4.9830 H         1 MOL         0.0469
+     22 H10        -3.6940   -0.3916   -5.8505 H         1 MOL         0.0469
+     23 H11         0.4851   -0.1054   -2.9638 H         1 MOL         0.0384
+     24 H12        -0.2323    1.2966   -2.1668 H         1 MOL         0.0384
+     25 H13        -4.2186   -0.3058   -2.8216 H         1 MOL         0.0413
+     26 H14        -3.5464   -1.6881   -3.6808 H         1 MOL         0.0413
+     27 H15        -1.4485   -1.5179   -2.2470 H         1 MOL         0.0384
+     28 H16        -2.1609   -0.1351   -1.4130 H         1 MOL         0.0384
+     29 H17        -1.6043   -0.3011   -4.4233 H         1 MOL         0.0431
+     30 H18        -2.2832    1.1043   -3.5985 H         1 MOL         0.0431
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    9 1
+     9    8   10 1
+    10    9   11 1
+    11   10   12 1
+    12   11   12 1
+    13    1   13 1
+    14    2   14 1
+    15    3   15 1
+    16    4   16 1
+    17    5   17 1
+    18    7   18 1
+    19    7   19 1
+    20    7   20 1
+    21    8   21 1
+    22    8   22 1
+    23    9   23 1
+    24    9   24 1
+    25   10   25 1
+    26   10   26 1
+    27   11   27 1
+    28   11   28 1
+    29   12   29 1
+    30   12   30 1
diff --git a/mol2files_sybyl/mobley_5890803.mol2 b/tripos_mol2/mobley_5890803.mol2
similarity index 66%
rename from mol2files_sybyl/mobley_5890803.mol2
rename to tripos_mol2/mobley_5890803.mol2
index ff9962e5..859b2af0 100644
--- a/mol2files_sybyl/mobley_5890803.mol2
+++ b/tripos_mol2/mobley_5890803.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-n_propyl_propanoate
+propyl propanoate
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.6136    0.0807    4.3720 C.2       1 MOL         0.6301
-      2 C2          0.0283   -1.8038    4.1101 C.3       1 MOL        -0.0895
-      3 C3         -4.5262    3.9925    4.4227 C.3       1 MOL        -0.0891
-      4 C4         -0.4896   -0.4939    3.5422 C.3       1 MOL        -0.1248
-      5 C5         -3.4077    3.2177    3.7493 C.3       1 MOL        -0.0949
-      6 C6         -3.0835    1.9309    4.4926 C.3       1 MOL         0.1406
-      7 O1         -2.0821   -0.4341    5.3780 O.2       1 MOL        -0.5405
-      8 O2         -2.0159    1.2612    3.8143 O.3       1 MOL        -0.4474
-      9 H1         -0.7661   -2.5565    4.1505 H         1 MOL         0.0465
-     10 H2          0.8392   -2.1950    3.4881 H         1 MOL         0.0465
-     11 H3          0.4118   -1.6673    5.1267 H         1 MOL         0.0465
-     12 H4         -4.2514    4.2679    5.4459 H         1 MOL         0.0360
-     13 H5         -4.7379    4.9124    3.8688 H         1 MOL         0.0360
-     14 H6         -5.4458    3.4000    4.4613 H         1 MOL         0.0360
-     15 H7         -0.8598   -0.6610    2.5252 H         1 MOL         0.0758
-     16 H8          0.3268    0.2354    3.5119 H         1 MOL         0.0758
-     17 H9         -2.5086    3.8422    3.6853 H         1 MOL         0.0519
-     18 H10        -3.6865    2.9847    2.7147 H         1 MOL         0.0519
-     19 H11        -2.7664    2.1416    5.5190 H         1 MOL         0.0562
-     20 H12        -3.9520    1.2650    4.5180 H         1 MOL         0.0562
+      1 C1         -1.6136    0.0807    4.3720 C.2       1 MOL         0.6417
+      2 C2          0.0283   -1.8038    4.1101 C.3       1 MOL        -0.0939
+      3 C3         -4.5262    3.9925    4.4227 C.3       1 MOL        -0.0939
+      4 C4         -0.4896   -0.4939    3.5422 C.3       1 MOL        -0.1375
+      5 C5         -3.4077    3.2177    3.7493 C.3       1 MOL        -0.1015
+      6 C6         -3.0835    1.9309    4.4926 C.3       1 MOL         0.1503
+      7 O1         -2.0821   -0.4341    5.3780 O.2       1 MOL        -0.5063
+      8 O2         -2.0159    1.2612    3.8143 O.3       1 MOL        -0.4752
+      9 H1          0.4064   -1.6689    5.1289 H         1 MOL         0.0472
+     10 H2         -0.7716   -2.5501    4.1378 H         1 MOL         0.0472
+     11 H3          0.8461   -2.2010    3.4997 H         1 MOL         0.0472
+     12 H4         -5.4343    3.3856    4.4964 H         1 MOL         0.0356
+     13 H5         -4.2299    4.2844    5.4351 H         1 MOL         0.0356
+     14 H6         -4.7652    4.9023    3.8632 H         1 MOL         0.0356
+     15 H7         -0.8598   -0.6610    2.5252 H         1 MOL         0.0777
+     16 H8          0.3268    0.2354    3.5119 H         1 MOL         0.0777
+     17 H9         -2.5086    3.8422    3.6853 H         1 MOL         0.0571
+     18 H10        -3.6865    2.9847    2.7147 H         1 MOL         0.0571
+     19 H11        -2.7664    2.1416    5.5190 H         1 MOL         0.0492
+     20 H12        -3.9520    1.2650    4.5180 H         1 MOL         0.0492
 @<TRIPOS>BOND
      1    1    4 1
      2    1    7 2
diff --git a/tripos_mol2/mobley_590519.mol2 b/tripos_mol2/mobley_590519.mol2
new file mode 100644
index 00000000..051a0049
--- /dev/null
+++ b/tripos_mol2/mobley_590519.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+(ethyldisulfanyl)ethane
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2793    0.2909   -0.1360 C.3       1 MOL        -0.0904
+      2 C2          2.7148   -5.2654    1.1761 C.3       1 MOL        -0.0904
+      3 C3          0.8115   -0.6598    0.3193 C.3       1 MOL         0.0232
+      4 C4          1.5891   -4.2574    1.0432 C.3       1 MOL         0.0232
+      5 S1          0.2411   -1.6598    1.7146 S.3       1 MOL        -0.2289
+      6 S2          1.8940   -2.8212    2.1001 S.3       1 MOL        -0.2289
+      7 H1         -1.1789   -0.2498   -0.4493 H         1 MOL         0.0512
+      8 H2         -0.5546    0.9963    0.6554 H         1 MOL         0.0512
+      9 H3          0.0701    0.8756   -0.9935 H         1 MOL         0.0512
+     10 H4          3.6791   -4.8311    0.8912 H         1 MOL         0.0512
+     11 H5          2.7937   -5.6481    2.1993 H         1 MOL         0.0512
+     12 H6          2.5295   -6.1199    0.5167 H         1 MOL         0.0512
+     13 H7          1.6992   -0.0988    0.6272 H         1 MOL         0.0713
+     14 H8          1.0980   -1.3275   -0.4988 H         1 MOL         0.0713
+     15 H9          0.6368   -4.7121    1.3325 H         1 MOL         0.0713
+     16 H10         1.5034   -3.9196    0.0060 H         1 MOL         0.0713
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
diff --git a/tripos_mol2/mobley_5917842.mol2 b/tripos_mol2/mobley_5917842.mol2
new file mode 100644
index 00000000..e3b67bb7
--- /dev/null
+++ b/tripos_mol2/mobley_5917842.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+2-methoxy-4-methyl-phenol
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1269
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1827
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1787
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0768
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0967
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1039
+      7 C7          4.0730   -2.2461   -0.1119 C.3       1 MOL        -0.0493
+      8 C8          2.8671   -1.7314    4.6981 C.3       1 MOL         0.1101
+      9 O1         -0.2952    0.0794    2.6009 O.3       1 MOL        -0.4752
+     10 O2          1.7695   -1.1047    4.0374 O.3       1 MOL        -0.3044
+     11 H1          1.9092   -1.0167   -1.1987 H         1 MOL         0.1318
+     12 H2          0.0033   -0.0012   -0.0065 H         1 MOL         0.1366
+     13 H3          3.6842   -2.1153    2.5663 H         1 MOL         0.1401
+     14 H4          4.8655   -1.5042   -0.2691 H         1 MOL         0.0438
+     15 H5          4.4923   -3.0885    0.4534 H         1 MOL         0.0438
+     16 H6          3.7669   -2.6409   -1.0895 H         1 MOL         0.0438
+     17 H7          2.7181   -1.6831    5.7796 H         1 MOL         0.0435
+     18 H8          3.7959   -1.2244    4.4246 H         1 MOL         0.0435
+     19 H9          2.9196   -2.7772    4.3863 H         1 MOL         0.0435
+     20 H10        -0.9227    0.4462    1.9585 H         1 MOL         0.4128
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    4 ar
+     5    3    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    9 1
+     9    6   10 1
+    10    8   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
diff --git a/tripos_mol2/mobley_5935995.mol2 b/tripos_mol2/mobley_5935995.mol2
new file mode 100644
index 00000000..b7dea94f
--- /dev/null
+++ b/tripos_mol2/mobley_5935995.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+2,2-dimethylbutane
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.5943    2.3290    0.6864 C.3       1 MOL        -0.0912
+      2 C2          1.4191    4.1125   -1.6700 C.3       1 MOL        -0.0860
+      3 C3          1.7283    2.0728   -3.0804 C.3       1 MOL        -0.0860
+      4 C4          3.1401    2.4150   -1.0370 C.3       1 MOL        -0.0860
+      5 C5          0.6586    1.9008   -0.7747 C.3       1 MOL        -0.0696
+      6 C6          1.7374    2.6049   -1.6377 C.3       1 MOL        -0.0549
+      7 H1          1.5528    2.1847    1.1926 H         1 MOL         0.0331
+      8 H2          0.3479    3.3942    0.7486 H         1 MOL         0.0331
+      9 H3         -0.1777    1.7821    1.2346 H         1 MOL         0.0331
+     10 H4          1.4145    4.5376   -0.6599 H         1 MOL         0.0333
+     11 H5          0.4360    4.3001   -2.1165 H         1 MOL         0.0333
+     12 H6          2.1616    4.6634   -2.2586 H         1 MOL         0.0333
+     13 H7          1.9493    1.0013   -3.1194 H         1 MOL         0.0333
+     14 H8          0.7537    2.2338   -3.5546 H         1 MOL         0.0333
+     15 H9          2.4829    2.5806   -3.6921 H         1 MOL         0.0333
+     16 H10         3.4109    1.3541   -0.9938 H         1 MOL         0.0333
+     17 H11         3.1884    2.8117   -0.0163 H         1 MOL         0.0333
+     18 H12         3.9059    2.9351   -1.6216 H         1 MOL         0.0333
+     19 H13        -0.3298    2.0706   -1.2218 H         1 MOL         0.0373
+     20 H14         0.8242    0.8158   -0.8034 H         1 MOL         0.0373
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    6 1
+     3    3    6 1
+     4    4    6 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
diff --git a/tripos_mol2/mobley_5948990.mol2 b/tripos_mol2/mobley_5948990.mol2
new file mode 100644
index 00000000..29708594
--- /dev/null
+++ b/tripos_mol2/mobley_5948990.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+2-nitroaniline
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0599
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1771
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2004
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0439
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.2137
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.2269
+      7 N1          3.9394   -2.2617    2.7089 N.pl3     1 MOL        -0.8304
+      8 N2          1.7307   -1.0864    4.0972 N.pl3     1 MOL         0.3081
+      9 O1          1.1715   -2.0504    4.6702 O.3       1 MOL        -0.2028
+     10 O2          2.2314   -0.1290    4.7322 O.2       1 MOL        -0.2028
+     11 H1          1.9184   -1.0196   -1.1978 H         1 MOL         0.1414
+     12 H2          0.0002    0.0002   -0.0002 H         1 MOL         0.1458
+     13 H3          3.7560   -2.0749    0.0722 H         1 MOL         0.1450
+     14 H4         -0.0831   -0.0330    2.4661 H         1 MOL         0.1557
+     15 H5          4.6724   -2.7052    2.1957 H         1 MOL         0.4172
+     16 H6          3.8886   -2.3200    3.7045 H         1 MOL         0.4172
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    8    9 1
+    10    8   10 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    7   15 1
+    16    7   16 1
diff --git a/tripos_mol2/mobley_5952846.mol2 b/tripos_mol2/mobley_5952846.mol2
new file mode 100644
index 00000000..47c28d9d
--- /dev/null
+++ b/tripos_mol2/mobley_5952846.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+1,1,2,2-tetrachloroethylene
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2019   -0.6401    0.0292 C.2       1 MOL         0.0629
+      2 C2          0.2020    0.6401   -0.0293 C.2       1 MOL         0.0629
+      3 Cl1         0.9124   -1.9725    0.0232 Cl        1 MOL        -0.0315
+      4 Cl2        -1.8781   -1.0879    0.1163 Cl        1 MOL        -0.0315
+      5 Cl3        -0.9124    1.9725   -0.0233 Cl        1 MOL        -0.0315
+      6 Cl4         1.8780    1.0880   -0.1160 Cl        1 MOL        -0.0315
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    1    4 1
+     4    2    5 1
+     5    2    6 1
diff --git a/tripos_mol2/mobley_5973402.mol2 b/tripos_mol2/mobley_5973402.mol2
new file mode 100644
index 00000000..6792fb25
--- /dev/null
+++ b/tripos_mol2/mobley_5973402.mol2
@@ -0,0 +1,43 @@
+@<TRIPOS>MOLECULE
+3-methylbutan-1-ol
+   18    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1986   -1.0772    0.0118 C.3       1 MOL        -0.0915
+      2 C2         -2.1575   -1.6366   -0.6192 C.3       1 MOL        -0.0915
+      3 C3         -0.3808   -1.3238   -2.4187 C.3       1 MOL        -0.0795
+      4 C4          1.0651   -1.5436   -2.8473 C.3       1 MOL         0.1321
+      5 C5         -0.6860   -1.8165   -0.9949 C.3       1 MOL        -0.0660
+      6 O1          1.2325   -1.0345   -4.1647 O.3       1 MOL        -0.6033
+      7 H1         -0.0034   -0.0010   -0.0089 H         1 MOL         0.0343
+      8 H2          1.2613   -1.2269   -0.2074 H         1 MOL         0.0343
+      9 H3          0.0090   -1.4315    1.0306 H         1 MOL         0.0343
+     10 H4         -2.4530   -0.5829   -0.6647 H         1 MOL         0.0343
+     11 H5         -2.3449   -1.9960    0.3985 H         1 MOL         0.0343
+     12 H6         -2.8117   -2.2039   -1.2879 H         1 MOL         0.0343
+     13 H7         -0.6054   -0.2513   -2.4915 H         1 MOL         0.0549
+     14 H8         -1.0486   -1.8096   -3.1423 H         1 MOL         0.0549
+     15 H9          1.7545   -1.0153   -2.1813 H         1 MOL         0.0201
+     16 H10         1.3214   -2.6067   -2.8604 H         1 MOL         0.0201
+     17 H11        -0.4442   -2.8850   -0.9331 H         1 MOL         0.0459
+     18 H12         2.1594   -1.1887   -4.4079 H         1 MOL         0.3983
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    5 1
+     3    3    4 1
+     4    3    5 1
+     5    4    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    6   18 1
diff --git a/tripos_mol2/mobley_5977084.mol2 b/tripos_mol2/mobley_5977084.mol2
new file mode 100644
index 00000000..76445ef5
--- /dev/null
+++ b/tripos_mol2/mobley_5977084.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+3-methylpyridine
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2423
+      2 C2          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0981
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3877
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3936
+      5 C5          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.1907
+      6 C6          2.8852   -0.2665    3.6509 C.3       1 MOL        -0.0497
+      7 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6630
+      8 H1         -0.0000   -0.0001   -0.0002 H         1 MOL         0.1430
+      9 H2          2.0808    0.6373    1.2020 H         1 MOL         0.1354
+     10 H3         -1.5507   -1.6289    1.0916 H         1 MOL         0.0214
+     11 H4          0.8820   -1.9806    4.3900 H         1 MOL         0.0209
+     12 H5          2.7060    0.6035    4.2970 H         1 MOL         0.0473
+     13 H6          3.2272   -1.0993    4.2816 H         1 MOL         0.0473
+     14 H7          3.7151   -0.0258    2.9713 H         1 MOL         0.0473
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    7 ar
+     5    4    5 ar
+     6    4    7 ar
+     7    5    6 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
diff --git a/tripos_mol2/mobley_6006813.mol2 b/tripos_mol2/mobley_6006813.mol2
new file mode 100644
index 00000000..3cf2fb75
--- /dev/null
+++ b/tripos_mol2/mobley_6006813.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+1-nitrobutane
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5191    0.9399   -0.2129 C.3       1 MOL        -0.0954
+      2 C2         -1.0731    1.5381    1.0709 C.3       1 MOL        -0.0777
+      3 C3         -1.7896    2.8637    0.8059 C.3       1 MOL        -0.0954
+      4 C4         -2.3977    3.4556    2.0694 C.3       1 MOL        -0.0767
+      5 N1         -3.0738    4.7119    1.7445 N.pl3     1 MOL         0.2289
+      6 O1         -2.4247    5.7728    1.8462 O.3       1 MOL        -0.2103
+      7 O2         -4.2611    4.6548    1.3646 O.2       1 MOL        -0.2103
+      8 H1          0.1805    1.6293   -0.6963 H         1 MOL         0.0402
+      9 H2          0.0152    0.0091    0.0022 H         1 MOL         0.0402
+     10 H3         -1.3237    0.7141   -0.9201 H         1 MOL         0.0402
+     11 H4         -1.7681    0.8248    1.5288 H         1 MOL         0.0457
+     12 H5         -0.2493    1.6878    1.7778 H         1 MOL         0.0457
+     13 H6         -1.0855    3.5797    0.3650 H         1 MOL         0.0681
+     14 H7         -2.5894    2.7018    0.0734 H         1 MOL         0.0681
+     15 H8         -1.6366    3.6540    2.8302 H         1 MOL         0.0944
+     16 H9         -3.1411    2.7732    2.4925 H         1 MOL         0.0944
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    5    7 2
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
diff --git a/tripos_mol2/mobley_6055410.mol2 b/tripos_mol2/mobley_6055410.mol2
new file mode 100644
index 00000000..f3f8cff3
--- /dev/null
+++ b/tripos_mol2/mobley_6055410.mol2
@@ -0,0 +1,61 @@
+@<TRIPOS>MOLECULE
+5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid
+   26    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0437
+      2 C2          4.8326   -1.4381   -0.9260 C.ar      1 MOL        -0.0702
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.2222
+      4 C4          5.9125   -2.0066   -1.6015 C.ar      1 MOL        -0.1806
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0331
+      6 C6          5.4063   -4.1495   -0.6071 C.ar      1 MOL        -0.2083
+      7 C7          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0868
+      8 C8          4.0396   -2.2253   -0.0910 C.ar      1 MOL        -0.0861
+      9 C9          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1510
+     10 C10         0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1808
+     11 C11         6.1993   -3.3623   -1.4420 C.ar      1 MOL         0.1560
+     12 C12         4.3264   -3.5810    0.0684 C.ar      1 MOL         0.1637
+     13 C13         1.7743   -1.1106    4.1314 C.2       1 MOL         0.6651
+     14 O1          1.2413   -0.2646    4.8550 O.2       1 MOL        -0.5277
+     15 O2         -0.2976    0.0826    2.5945 O.3       1 MOL        -0.4787
+     16 O3          2.4145   -2.1992    4.6374 O.3       1 MOL        -0.6047
+     17 F1          7.2356   -3.9080   -2.0918 F         1 MOL        -0.1326
+     18 F2          3.5740   -4.3510    0.8683 F         1 MOL        -0.1296
+     19 H1          1.9043   -1.0115   -1.1993 H         1 MOL         0.1469
+     20 H2          4.6225   -0.3796   -1.0602 H         1 MOL         0.1511
+     21 H3          0.0029   -0.0008   -0.0057 H         1 MOL         0.1439
+     22 H4          6.5311   -1.3938   -2.2506 H         1 MOL         0.1559
+     23 H5          3.6852   -2.1151    2.5672 H         1 MOL         0.1537
+     24 H6          5.6296   -5.2049   -0.4832 H         1 MOL         0.1676
+     25 H7         -0.9214    0.4485    1.9482 H         1 MOL         0.4283
+     26 H8          2.4022   -2.2304    5.6178 H         1 MOL         0.4424
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    7 ar
+     3    2    4 ar
+     4    2    8 ar
+     5    3   10 ar
+     6    4   11 ar
+     7    5    7 ar
+     8    5    9 ar
+     9    6   11 ar
+    10    6   12 ar
+    11    7    8 1
+    12    8   12 ar
+    13    9   10 ar
+    14    9   13 1
+    15   10   15 1
+    16   11   17 1
+    17   12   18 1
+    18   13   14 2
+    19   13   16 1
+    20    1   19 1
+    21    2   20 1
+    22    3   21 1
+    23    4   22 1
+    24    5   23 1
+    25    6   24 1
+    26   15   25 1
+    27   16   26 1
diff --git a/tripos_mol2/mobley_6060301.mol2 b/tripos_mol2/mobley_6060301.mol2
new file mode 100644
index 00000000..61009327
--- /dev/null
+++ b/tripos_mol2/mobley_6060301.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+hexan-1-amine
+   22    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.2688   -1.4461    1.9686 C.3       1 MOL        -0.0928
+      2 C2         -1.0925   -0.5057    1.7565 C.3       1 MOL        -0.0796
+      3 C3         -1.2660    0.8539    2.4368 C.3       1 MOL        -0.0797
+      4 C4         -0.0497    1.7702    2.2805 C.3       1 MOL        -0.0780
+      5 C5         -0.2653    3.1033    3.0050 C.3       1 MOL        -0.0811
+      6 C6          0.9524    4.0184    2.9198 C.3       1 MOL         0.1592
+      7 N1          0.7605    5.2596    3.6186 N.3       1 MOL        -0.9155
+      8 H1         -2.4592   -1.6033    3.0349 H         1 MOL         0.0327
+      9 H2         -3.1815   -1.0584    1.5068 H         1 MOL         0.0327
+     10 H3         -2.0570   -2.4199    1.5151 H         1 MOL         0.0327
+     11 H4         -0.9252   -0.3670    0.6820 H         1 MOL         0.0384
+     12 H5         -0.1900   -0.9817    2.1584 H         1 MOL         0.0384
+     13 H6         -2.1585    1.3526    2.0397 H         1 MOL         0.0402
+     14 H7         -1.4496    0.6807    3.5045 H         1 MOL         0.0402
+     15 H8          0.1388    1.9591    1.2182 H         1 MOL         0.0388
+     16 H9          0.8393    1.2726    2.6863 H         1 MOL         0.0388
+     17 H10        -1.1422    3.6116    2.5854 H         1 MOL         0.0468
+     18 H11        -0.4805    2.9075    4.0625 H         1 MOL         0.0468
+     19 H12         1.1954    4.2545    1.8790 H         1 MOL         0.0228
+     20 H13         1.8212    3.5297    3.3717 H         1 MOL         0.0228
+     21 H14        -0.1354    5.7189    3.5690 H         1 MOL         0.3477
+     22 H15         1.5642    5.7537    3.9737 H         1 MOL         0.3477
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    5   18 1
+    18    6   19 1
+    19    6   20 1
+    20    7   21 1
+    21    7   22 1
diff --git a/tripos_mol2/mobley_6081058.mol2 b/tripos_mol2/mobley_6081058.mol2
new file mode 100644
index 00000000..a7a5759f
--- /dev/null
+++ b/tripos_mol2/mobley_6081058.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+(E)-oct-2-enal
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.6371    2.9808    1.3422 C.2       1 MOL        -0.2763
+      2 C2          2.3298    1.7099    1.0556 C.2       1 MOL        -0.0879
+      3 C3          4.0450    3.3394    1.5983 C.2       1 MOL         0.5543
+      4 C4         -2.2743   -0.7371   -2.6252 C.3       1 MOL        -0.0928
+      5 C5          0.9274    1.2411    0.7899 C.3       1 MOL        -0.0646
+      6 C6         -0.8475   -0.3008   -2.3326 C.3       1 MOL        -0.0792
+      7 C7          0.7301    0.6837   -0.6238 C.3       1 MOL        -0.0764
+      8 C8         -0.7155    0.2749   -0.9220 C.3       1 MOL        -0.0836
+      9 O1          4.3829    4.4866    1.8645 O.2       1 MOL        -0.5284
+     10 H1          1.8916    3.7653    1.3923 H         1 MOL         0.1536
+     11 H2          3.1113    0.9548    1.0248 H         1 MOL         0.1248
+     12 H3          4.7782    2.5180    1.5368 H         1 MOL        -0.0092
+     13 H4         -2.6108   -1.4883   -1.9035 H         1 MOL         0.0340
+     14 H5         -2.3392   -1.1748   -3.6263 H         1 MOL         0.0340
+     15 H6         -2.9614    0.1140   -2.5815 H         1 MOL         0.0340
+     16 H7          0.6657    0.4766    1.5314 H         1 MOL         0.0558
+     17 H8          0.2203    2.0673    0.9368 H         1 MOL         0.0558
+     18 H9         -0.5430    0.4494   -3.0717 H         1 MOL         0.0386
+     19 H10        -0.1774   -1.1607   -2.4478 H         1 MOL         0.0386
+     20 H11         1.3965   -0.1738   -0.7810 H         1 MOL         0.0441
+     21 H12         1.0360    1.4562   -1.3406 H         1 MOL         0.0441
+     22 H13        -1.3726    1.1471   -0.8189 H         1 MOL         0.0435
+     23 H14        -1.0531   -0.4737   -0.1962 H         1 MOL         0.0435
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    5 1
+     4    3    9 2
+     5    4    6 1
+     6    5    7 1
+     7    6    8 1
+     8    7    8 1
+     9    1   10 1
+    10    2   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    5   17 1
+    17    6   18 1
+    18    6   19 1
+    19    7   20 1
+    20    7   21 1
+    21    8   22 1
+    22    8   23 1
diff --git a/tripos_mol2/mobley_6082662.mol2 b/tripos_mol2/mobley_6082662.mol2
new file mode 100644
index 00000000..78f85a72
--- /dev/null
+++ b/tripos_mol2/mobley_6082662.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+4-nitroaniline
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.2253
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.2253
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0160
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0160
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.2231
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.2436
+      7 N1          4.0107   -2.2118   -0.0730 N.pl3     1 MOL        -0.8508
+      8 N2         -0.3314    0.1036    2.6416 N.pl3     1 MOL         0.3228
+      9 O1         -1.2511    0.6372    1.9753 O.2       1 MOL        -0.2204
+     10 O2         -0.3499    0.0730    3.8959 O.2       1 MOL        -0.2204
+     11 H1          1.9077   -1.0152   -1.1991 H         1 MOL         0.1447
+     12 H2          3.6805   -2.1128    2.5731 H         1 MOL         0.1447
+     13 H3          0.0059   -0.0025   -0.0126 H         1 MOL         0.1681
+     14 H4          1.7802   -1.1005    3.7625 H         1 MOL         0.1681
+     15 H5          4.0062   -2.2328   -1.0728 H         1 MOL         0.4231
+     16 H6          4.7232   -2.6762    0.4531 H         1 MOL         0.4231
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    8    9 2
+    10    8   10 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    7   15 1
+    16    7   16 1
diff --git a/mol2files_sybyl/mobley_6091882.mol2 b/tripos_mol2/mobley_6091882.mol2
similarity index 96%
rename from mol2files_sybyl/mobley_6091882.mol2
rename to tripos_mol2/mobley_6091882.mol2
index 53a31933..a998bb9a 100644
--- a/mol2files_sybyl/mobley_6091882.mol2
+++ b/tripos_mol2/mobley_6091882.mol2
@@ -1,12 +1,12 @@
 @<TRIPOS>MOLECULE
-ethene
+ethylene
     6     5     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
       1 C1          0.2842    1.0298   -0.1842 C.2       1 MOL        -0.2180
-      2 C2         -0.6398    1.9558   -0.4472 C.2       1 MOL        -0.2180
+      2 C2         -0.6398    1.9558   -0.4472 C.2       1 MOL        -0.2179
       3 H1          1.3359    1.2903   -0.1502 H         1 MOL         0.1090
       4 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1090
       5 H3         -1.6915    1.6952   -0.4813 H         1 MOL         0.1090
diff --git a/tripos_mol2/mobley_6102880.mol2 b/tripos_mol2/mobley_6102880.mol2
new file mode 100644
index 00000000..9b22f675
--- /dev/null
+++ b/tripos_mol2/mobley_6102880.mol2
@@ -0,0 +1,55 @@
+@<TRIPOS>MOLECULE
+phenoxybenzene
+   23    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8791   -1.0378   -0.1126 C.ar      1 MOL        -0.1335
+      2 C2          4.4327   -3.6138    6.0237 C.ar      1 MOL        -0.1334
+      3 C3          1.9163   -2.2545    0.5683 C.ar      1 MOL        -0.1211
+      4 C4          1.8022    0.1586    0.6005 C.ar      1 MOL        -0.1211
+      5 C5          4.8771   -2.8202    4.9662 C.ar      1 MOL        -0.1211
+      6 C6          3.0951   -3.5672    6.4165 C.ar      1 MOL        -0.1211
+      7 C7          1.8766   -2.2750    1.9625 C.ar      1 MOL        -0.1349
+      8 C8          1.7625    0.1381    1.9947 C.ar      1 MOL        -0.1349
+      9 C9          3.9838   -1.9800    4.3015 C.ar      1 MOL        -0.1349
+     10 C10         2.2019   -2.7270    5.7519 C.ar      1 MOL        -0.1349
+     11 C11         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0932
+     12 C12         2.6462   -1.9333    4.6944 C.ar      1 MOL         0.0932
+     13 O1          1.7593   -1.0981    4.0359 O.3       1 MOL        -0.2741
+     14 H1          1.9106   -1.0215   -1.1981 H         1 MOL         0.1338
+     15 H2          5.1278   -4.2686    6.5411 H         1 MOL         0.1338
+     16 H3          1.9760   -3.1862    0.0132 H         1 MOL         0.1344
+     17 H4          1.7735    1.1057    0.0695 H         1 MOL         0.1344
+     18 H5          5.9187   -2.8562    4.6603 H         1 MOL         0.1344
+     19 H6          2.7498   -4.1857    7.2401 H         1 MOL         0.1344
+     20 H7          1.9044   -3.2262    2.4869 H         1 MOL         0.1434
+     21 H8          1.7009    1.0731    2.5449 H         1 MOL         0.1434
+     22 H9          4.3366   -1.3632    3.4795 H         1 MOL         0.1434
+     23 H10         1.1614   -2.6935    6.0634 H         1 MOL         0.1434
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    2    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   11 ar
+    11    9   12 ar
+    12   10   12 ar
+    13   11   13 1
+    14   12   13 1
+    15    1   14 1
+    16    2   15 1
+    17    3   16 1
+    18    4   17 1
+    19    5   18 1
+    20    6   19 1
+    21    7   20 1
+    22    8   21 1
+    23    9   22 1
+    24   10   23 1
diff --git a/tripos_mol2/mobley_6115639.mol2 b/tripos_mol2/mobley_6115639.mol2
new file mode 100644
index 00000000..9120984c
--- /dev/null
+++ b/tripos_mol2/mobley_6115639.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+trimethyl phosphate
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.0022   -0.2850   -0.3279 C.3       1 MOL         0.1414
+      2 C2          1.1533   -0.7794   -4.7427 C.3       1 MOL         0.1414
+      3 C3          3.3408    1.8571   -2.0448 C.3       1 MOL         0.1414
+      4 O1          2.8147   -2.0294   -2.3083 O.2       1 MOL        -0.8039
+      5 O2          1.0804   -0.1386   -1.7355 O.3       1 MOL        -0.5544
+      6 O3          2.1854   -0.1335   -4.0172 O.3       1 MOL        -0.5544
+      7 O4          3.5625    0.4610   -1.9406 O.3       1 MOL        -0.5544
+      8 P1          2.4477   -0.5829   -2.4828 P.3       1 MOL         1.5845
+      9 H1          0.0244    0.0561    0.0209 H         1 MOL         0.0509
+     10 H2          1.7944    0.3010    0.1448 H         1 MOL         0.0509
+     11 H3          1.1301   -1.3396   -0.0726 H         1 MOL         0.0509
+     12 H4          1.1041   -0.3667   -5.7534 H         1 MOL         0.0509
+     13 H5          0.1992   -0.6316   -4.2305 H         1 MOL         0.0509
+     14 H6          1.3730   -1.8482   -4.7984 H         1 MOL         0.0509
+     15 H7          4.1965    2.3947   -1.6292 H         1 MOL         0.0509
+     16 H8          2.4306    2.1239   -1.5018 H         1 MOL         0.0509
+     17 H9          3.2245    2.1208   -3.0987 H         1 MOL         0.0509
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    6 1
+     3    3    7 1
+     4    4    8 2
+     5    5    8 1
+     6    6    8 1
+     7    7    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    3   17 1
diff --git a/tripos_mol2/mobley_6175884.mol2 b/tripos_mol2/mobley_6175884.mol2
new file mode 100644
index 00000000..6033bfee
--- /dev/null
+++ b/tripos_mol2/mobley_6175884.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+4-methylbenzaldehyde
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0733
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0733
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1480
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1480
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2050
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0426
+      7 C7          4.0464   -2.2285   -0.0930 C.2       1 MOL         0.5773
+      8 C8         -0.3892    0.1300    2.6748 C.3       1 MOL        -0.0621
+      9 O1          4.9922   -2.7684    0.4875 O.2       1 MOL        -0.5303
+     10 H1          1.9089   -1.0145   -1.1989 H         1 MOL         0.1440
+     11 H2          3.6797   -2.1125    2.5740 H         1 MOL         0.1440
+     12 H3          0.0041   -0.0017   -0.0084 H         1 MOL         0.1372
+     13 H4          1.7748   -1.0992    3.7621 H         1 MOL         0.1372
+     14 H5          4.0370   -2.1872   -1.2040 H         1 MOL        -0.0051
+     15 H6         -1.1815   -0.6123    2.8301 H         1 MOL         0.0494
+     16 H7         -0.0843    0.5235    3.6531 H         1 MOL         0.0494
+     17 H8         -0.8079    0.9731    2.1098 H         1 MOL         0.0494
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7    9 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    8   15 1
+    16    8   16 1
+    17    8   17 1
diff --git a/mol2files_sybyl/mobley_6190089.mol2 b/tripos_mol2/mobley_6190089.mol2
old mode 100755
new mode 100644
similarity index 87%
rename from mol2files_sybyl/mobley_6190089.mol2
rename to tripos_mol2/mobley_6190089.mol2
index 4eaadf5b..fa49b5f7
--- a/mol2files_sybyl/mobley_6190089.mol2
+++ b/tripos_mol2/mobley_6190089.mol2
@@ -5,14 +5,14 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.4211    0.2029   -0.6170 C.3       1 MOL         0.1233
-      2 C2         -0.4361    0.0140    0.6394 C.3       1 MOL         0.1220
-      3 Cl1         1.5836   -1.1264   -0.8838 Cl        1 MOL        -0.1084
-      4 Cl2        -0.6002    0.3914   -2.0717 Cl        1 MOL        -0.1288
-      5 Cl3        -1.4326   -1.4674    0.5967 Cl        1 MOL        -0.1091
-      6 Cl4         0.5748   -0.0003    2.1131 Cl        1 MOL        -0.1260
-      7 H1          1.0081    1.1231   -0.5366 H         1 MOL         0.1138
-      8 H2         -1.1274    0.8547    0.7527 H         1 MOL         0.1132
+      1 C1          0.4211    0.2029   -0.6170 C.3       1 MOL         0.1218
+      2 C2         -0.4361    0.0140    0.6394 C.3       1 MOL         0.1219
+      3 Cl1         1.5836   -1.1264   -0.8838 Cl        1 MOL        -0.1207
+      4 Cl2        -0.6002    0.3914   -2.0717 Cl        1 MOL        -0.1207
+      5 Cl3        -1.4326   -1.4674    0.5967 Cl        1 MOL        -0.1207
+      6 Cl4         0.5748   -0.0003    2.1131 Cl        1 MOL        -0.1207
+      7 H1          1.0081    1.1231   -0.5366 H         1 MOL         0.1195
+      8 H2         -1.1274    0.8547    0.7527 H         1 MOL         0.1195
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 1
diff --git a/tripos_mol2/mobley_6195751.mol2 b/tripos_mol2/mobley_6195751.mol2
new file mode 100644
index 00000000..9f60c797
--- /dev/null
+++ b/tripos_mol2/mobley_6195751.mol2
@@ -0,0 +1,54 @@
+@<TRIPOS>MOLECULE
+2,6-dichloro-4-hydroxy-3,5-dimethoxy-benzaldehyde
+   23    23     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.2007
+      2 C2          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1391
+      3 C3          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0363
+      4 C4          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0363
+      5 C5          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0672
+      6 C6          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0672
+      7 C7          1.9298   -1.0152   -1.5743 C.2       1 MOL         0.5868
+      8 C8         -0.1653    1.4458    2.9884 C.3       1 MOL         0.1089
+      9 C9          4.9700   -1.3910    3.1034 C.3       1 MOL         0.1089
+     10 O1          1.9296    0.0280   -2.2251 O.2       1 MOL        -0.4878
+     11 O2          1.7576   -1.1000    4.0387 O.3       1 MOL        -0.4669
+     12 O3         -0.2832    0.0711    2.6321 O.3       1 MOL        -0.3256
+     13 O4          3.8816   -2.2296    2.7250 O.3       1 MOL        -0.3256
+     14 Cl1        -0.4909    0.2796   -0.3165 Cl        1 MOL        -0.0467
+     15 Cl2         4.2695   -2.3500   -0.2102 Cl        1 MOL        -0.0467
+     16 H1          1.9644   -1.9949   -2.0908 H         1 MOL         0.0154
+     17 H2         -1.0646    1.7632    3.5218 H         1 MOL         0.0491
+     18 H3         -0.0331    2.0472    2.0854 H         1 MOL         0.0491
+     19 H4          0.7043    1.5714    3.6379 H         1 MOL         0.0491
+     20 H5          5.6984   -1.9731    3.6732 H         1 MOL         0.0491
+     21 H6          4.5979   -0.5604    3.7084 H         1 MOL         0.0491
+     22 H7          5.4460   -0.9980    2.2019 H         1 MOL         0.0491
+     23 H8          2.5442   -1.5450    4.3898 H         1 MOL         0.4394
+@<TRIPOS>BOND
+     1    1    5 ar
+     2    1    6 ar
+     3    1    7 1
+     4    2    3 ar
+     5    2    4 ar
+     6    2   11 1
+     7    3    5 ar
+     8    3   12 1
+     9    4    6 ar
+    10    4   13 1
+    11    5   14 1
+    12    6   15 1
+    13    7   10 2
+    14    8   12 1
+    15    9   13 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22    9   22 1
+    23   11   23 1
diff --git a/tripos_mol2/mobley_6198745.mol2 b/tripos_mol2/mobley_6198745.mol2
new file mode 100644
index 00000000..803d52b7
--- /dev/null
+++ b/tripos_mol2/mobley_6198745.mol2
@@ -0,0 +1,65 @@
+@<TRIPOS>MOLECULE
+2,3-diacetoxypropyl acetate
+   29    28     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8603   -1.2281    1.2475 C.2       1 MOL         0.6371
+      2 C2          1.0488    0.1761   -4.8956 C.2       1 MOL         0.6371
+      3 C3          2.5971    3.0386   -0.9136 C.2       1 MOL         0.6372
+      4 C4          2.9181   -2.2896    1.2326 C.3       1 MOL        -0.1501
+      5 C5          1.2612    1.0252   -6.1122 C.3       1 MOL        -0.1501
+      6 C6          4.0288    3.4709   -1.0100 C.3       1 MOL        -0.1489
+      7 C7          0.9523    0.5385   -0.0326 C.3       1 MOL         0.1280
+      8 C8          0.9856    0.2573   -2.5348 C.3       1 MOL         0.1280
+      9 C9          1.1440    1.2331   -1.3744 C.3       1 MOL         0.1467
+     10 O1          1.0800   -1.0514    2.1733 O.2       1 MOL        -0.5373
+     11 O2          0.8072   -1.0228   -4.9305 O.2       1 MOL        -0.5373
+     12 O3          1.7004    3.7349   -0.4572 O.2       1 MOL        -0.5387
+     13 O4          1.9094   -0.5089    0.0865 O.3       1 MOL        -0.4444
+     14 O5          1.1659    0.9422   -3.7700 O.3       1 MOL        -0.4444
+     15 O6          2.4671    1.7733   -1.4064 O.3       1 MOL        -0.4371
+     16 H1          2.5168   -3.2070    0.7949 H         1 MOL         0.0777
+     17 H2          3.2753   -2.4718    2.2493 H         1 MOL         0.0777
+     18 H3          3.7616   -1.9525    0.6230 H         1 MOL         0.0777
+     19 H4          0.3068    1.4392   -6.4467 H         1 MOL         0.0777
+     20 H5          1.7220    0.4297   -6.9043 H         1 MOL         0.0777
+     21 H6          1.9324    1.8526   -5.8642 H         1 MOL         0.0777
+     22 H7          4.5620    3.1942   -0.0971 H         1 MOL         0.0781
+     23 H8          4.0802    4.5502   -1.1744 H         1 MOL         0.0781
+     24 H9          4.5034    2.9673   -1.8572 H         1 MOL         0.0781
+     25 H10        -0.0450    0.0930    0.0448 H         1 MOL         0.0686
+     26 H11         1.1073    1.2349    0.7974 H         1 MOL         0.0686
+     27 H12        -0.0085   -0.2005   -2.5434 H         1 MOL         0.0686
+     28 H13         1.7391   -0.5353   -2.4895 H         1 MOL         0.0686
+     29 H14         0.4552    2.0798   -1.4720 H         1 MOL         0.0993
+@<TRIPOS>BOND
+     1    1    4 1
+     2    1   10 2
+     3    1   13 1
+     4    2    5 1
+     5    2   11 2
+     6    2   14 1
+     7    3    6 1
+     8    3   12 2
+     9    3   15 1
+    10    7    9 1
+    11    7   13 1
+    12    8    9 1
+    13    8   14 1
+    14    9   15 1
+    15    4   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
+    22    6   23 1
+    23    6   24 1
+    24    7   25 1
+    25    7   26 1
+    26    8   27 1
+    27    8   28 1
+    28    9   29 1
diff --git a/tripos_mol2/mobley_6201330.mol2 b/tripos_mol2/mobley_6201330.mol2
new file mode 100644
index 00000000..a953dd9b
--- /dev/null
+++ b/tripos_mol2/mobley_6201330.mol2
@@ -0,0 +1,58 @@
+@<TRIPOS>MOLECULE
+propyl 4-hydroxybenzoate
+   25    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          3.0271   -0.3390    1.1236 C.ar      1 MOL        -0.0520
+      2 C2          1.7361   -2.3497    0.7662 C.ar      1 MOL        -0.0520
+      3 C3          1.9483    0.2339    1.7970 C.ar      1 MOL        -0.1901
+      4 C4          0.6573   -1.7768    1.4396 C.ar      1 MOL        -0.1901
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1486
+      6 C6          0.7634   -0.4849    1.9550 C.ar      1 MOL         0.1442
+      7 C7          4.0457   -2.2285   -0.0938 C.2       1 MOL         0.6538
+      8 C8          5.3246   -6.3735   -2.3632 C.3       1 MOL        -0.0934
+      9 C9          4.2739   -5.5682   -1.6202 C.3       1 MOL        -0.0826
+     10 C10         4.7877   -4.1907   -1.2303 C.3       1 MOL         0.1392
+     11 O1          5.1331   -1.6666   -0.2808 O.2       1 MOL        -0.5243
+     12 O2         -0.2895    0.0740    2.6119 O.3       1 MOL        -0.4924
+     13 O3          3.7553   -3.4945   -0.5238 O.3       1 MOL        -0.4427
+     14 H1          3.9455    0.2306    1.0068 H         1 MOL         0.1454
+     15 H2          1.6435   -3.3571    0.3685 H         1 MOL         0.1454
+     16 H3          2.0370    1.2407    2.1961 H         1 MOL         0.1487
+     17 H4         -0.2633   -2.3414    1.5594 H         1 MOL         0.1487
+     18 H5          5.6555   -5.8486   -3.2650 H         1 MOL         0.0381
+     19 H6          6.1990   -6.5368   -1.7255 H         1 MOL         0.0381
+     20 H7          4.9325   -7.3516   -2.6590 H         1 MOL         0.0381
+     21 H8          3.9561   -6.1103   -0.7214 H         1 MOL         0.0517
+     22 H9          3.3764   -5.4637   -2.2416 H         1 MOL         0.0517
+     23 H10         5.6634   -4.2703   -0.5781 H         1 MOL         0.0511
+     24 H11         5.0564   -3.6084   -2.1174 H         1 MOL         0.0511
+     25 H12        -0.0635    0.9699    2.9089 H         1 MOL         0.4229
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   12 1
+     9    7   11 2
+    10    7   13 1
+    11    8    9 1
+    12    9   10 1
+    13   10   13 1
+    14    1   14 1
+    15    2   15 1
+    16    3   16 1
+    17    4   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
+    21    9   21 1
+    22    9   22 1
+    23   10   23 1
+    24   10   24 1
+    25   12   25 1
diff --git a/tripos_mol2/mobley_6232400.mol2 b/tripos_mol2/mobley_6232400.mol2
new file mode 100644
index 00000000..8bbc6df1
--- /dev/null
+++ b/tripos_mol2/mobley_6232400.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+pyridine-3-carbaldehyde
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2604
+      2 C2          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0376
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.4227
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4387
+      5 C5          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.3156
+      6 C6          2.8572   -0.2746    3.6316 C.2       1 MOL         0.5824
+      7 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6737
+      8 O1          3.1323   -0.7414    4.7416 O.2       1 MOL        -0.5240
+      9 H1         -0.0005   -0.0000    0.0000 H         1 MOL         0.1514
+     10 H2          2.0802    0.6368    1.2001 H         1 MOL         0.1599
+     11 H3         -1.5507   -1.6291    1.0919 H         1 MOL         0.0272
+     12 H4          0.8808   -1.9808    4.3904 H         1 MOL         0.0250
+     13 H5          3.5558    0.4492    3.1559 H         1 MOL         0.0038
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    7 ar
+     5    4    5 ar
+     6    4    7 ar
+     7    5    6 1
+     8    6    8 2
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    6   13 1
diff --git a/tripos_mol2/mobley_6235784.mol2 b/tripos_mol2/mobley_6235784.mol2
new file mode 100644
index 00000000..9fed31d9
--- /dev/null
+++ b/tripos_mol2/mobley_6235784.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+(2S)-2-chlorobutane
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4674   -2.8609    0.6123 C.3       1 MOL        -0.0972
+      2 C2          0.2549    0.4794   -1.2583 C.3       1 MOL        -0.1045
+      3 C3          0.2150   -1.8550   -0.3056 C.3       1 MOL        -0.0859
+      4 C4         -0.4823   -0.4901   -0.3421 C.3       1 MOL         0.0614
+      5 Cl1        -0.5812    0.2232    1.2963 Cl        1 MOL        -0.2112
+      6 H1         -0.5419   -2.4527    1.6253 H         1 MOL         0.0405
+      7 H2          0.0921   -3.7989    0.6742 H         1 MOL         0.0405
+      8 H3         -1.4805   -3.0848    0.2635 H         1 MOL         0.0405
+      9 H4          1.2907    0.6200   -0.9306 H         1 MOL         0.0483
+     10 H5          0.2823    0.0960   -2.2839 H         1 MOL         0.0483
+     11 H6         -0.2310    1.4612   -1.2796 H         1 MOL         0.0483
+     12 H7          0.2829   -2.2767   -1.3160 H         1 MOL         0.0505
+     13 H8          1.2451   -1.7199    0.0471 H         1 MOL         0.0505
+     14 H9         -1.5117   -0.6069   -0.6979 H         1 MOL         0.0698
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    4 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
diff --git a/tripos_mol2/mobley_6239320.mol2 b/tripos_mol2/mobley_6239320.mol2
new file mode 100644
index 00000000..1dfc2a91
--- /dev/null
+++ b/tripos_mol2/mobley_6239320.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,3,5-triazinane-2,4,6-trione
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6629    1.1635    0.5052 C.2       1 MOL         0.8214
+      2 C2          0.1500   -1.1556    0.8309 C.2       1 MOL         0.8214
+      3 C3          0.5130   -0.0078   -1.3362 C.2       1 MOL         0.8214
+      4 N1         -0.4836    0.0076    1.2611 N.am      1 MOL        -0.5914
+      5 N2         -0.1414    1.0907   -0.7841 N.am      1 MOL        -0.5914
+      6 N3          0.6254   -1.0981   -0.4769 N.am      1 MOL        -0.5914
+      7 O1         -1.2339    2.1640    0.9397 O.2       1 MOL        -0.6056
+      8 O2          0.2791   -2.1498    1.5456 O.2       1 MOL        -0.6056
+      9 O3          0.9544   -0.0144   -2.4855 O.2       1 MOL        -0.6056
+     10 H1         -0.8471    0.0134    2.2098 H         1 MOL         0.3756
+     11 H2         -0.2476    1.9112   -1.3738 H         1 MOL         0.3756
+     12 H3          1.0955   -1.9242   -0.8357 H         1 MOL         0.3756
+@<TRIPOS>BOND
+     1    1    4 am
+     2    1    5 am
+     3    1    7 2
+     4    2    4 am
+     5    2    6 am
+     6    2    8 2
+     7    3    5 am
+     8    3    6 am
+     9    3    9 2
+    10    4   10 1
+    11    5   11 1
+    12    6   12 1
diff --git a/tripos_mol2/mobley_6248915.mol2 b/tripos_mol2/mobley_6248915.mol2
new file mode 100644
index 00000000..073b4601
--- /dev/null
+++ b/tripos_mol2/mobley_6248915.mol2
@@ -0,0 +1,63 @@
+@<TRIPOS>MOLECULE
+octan-1-amine
+   28    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.0693   -1.0826    3.7024 C.3       1 MOL        -0.0921
+      2 C2          3.4732   -0.0336    2.7774 C.3       1 MOL        -0.0798
+      3 C3          4.4806    0.4171    1.7188 C.3       1 MOL        -0.0792
+      4 C4          3.8644    1.4479    0.7711 C.3       1 MOL        -0.0773
+      5 C5          4.8562    2.0034   -0.2556 C.3       1 MOL        -0.0783
+      6 C6          4.2826    2.9942   -1.2741 C.3       1 MOL        -0.0775
+      7 C7          5.3022    3.4471   -2.3239 C.3       1 MOL        -0.0828
+      8 C8          4.7268    4.4773   -3.2914 C.3       1 MOL         0.1644
+      9 N1          5.6899    4.9182   -4.2621 N.3       1 MOL        -0.9257
+     10 H1          4.4009   -1.9518    3.1259 H         1 MOL         0.0329
+     11 H2          4.9334   -0.6835    4.2431 H         1 MOL         0.0329
+     12 H3          3.3317   -1.4229    4.4363 H         1 MOL         0.0329
+     13 H4          3.1477    0.8272    3.3730 H         1 MOL         0.0374
+     14 H5          2.5822   -0.4474    2.2909 H         1 MOL         0.0374
+     15 H6          5.3610    0.8486    2.2100 H         1 MOL         0.0388
+     16 H7          4.8194   -0.4580    1.1529 H         1 MOL         0.0388
+     17 H8          2.9977    1.0129    0.2604 H         1 MOL         0.0394
+     18 H9          3.4808    2.2910    1.3599 H         1 MOL         0.0394
+     19 H10         5.6786    2.4882    0.2852 H         1 MOL         0.0397
+     20 H11         5.3025    1.1646   -0.8044 H         1 MOL         0.0397
+     21 H12         3.8681    3.8673   -0.7572 H         1 MOL         0.0391
+     22 H13         3.4376    2.5047   -1.7737 H         1 MOL         0.0391
+     23 H14         5.6663    2.5764   -2.8827 H         1 MOL         0.0467
+     24 H15         6.1666    3.8992   -1.8254 H         1 MOL         0.0467
+     25 H16         4.4003    5.3652   -2.7406 H         1 MOL         0.0226
+     26 H17         3.8640    4.0758   -3.8323 H         1 MOL         0.0226
+     27 H18         6.6505    5.0421   -3.9819 H         1 MOL         0.3510
+     28 H19         5.3675    5.2901   -5.1421 H         1 MOL         0.3510
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    7    8 1
+     8    8    9 1
+     9    1   10 1
+    10    1   11 1
+    11    1   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    6   22 1
+    22    7   23 1
+    23    7   24 1
+    24    8   25 1
+    25    8   26 1
+    26    9   27 1
+    27    9   28 1
diff --git a/tripos_mol2/mobley_6250025.mol2 b/tripos_mol2/mobley_6250025.mol2
new file mode 100644
index 00000000..51ea1ebd
--- /dev/null
+++ b/tripos_mol2/mobley_6250025.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+1-iodohexane
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1662    1.5991   -2.7665 C.3       1 MOL        -0.0921
+      2 C2         -0.5265    1.1632   -1.4853 C.3       1 MOL        -0.0798
+      3 C3          0.3544    0.2211   -0.6651 C.3       1 MOL        -0.0791
+      4 C4         -0.3595   -0.2414    0.6074 C.3       1 MOL        -0.0791
+      5 C5          0.5365   -1.1646    1.4407 C.3       1 MOL        -0.0775
+      6 C6         -0.1682   -1.7427    2.6690 C.3       1 MOL         0.0691
+      7 I1          1.0639   -3.1190    3.7452 I         1 MOL        -0.2539
+      8 H1          0.4299    0.7344   -3.3838 H         1 MOL         0.0337
+      9 H2          1.0867    2.1433   -2.5332 H         1 MOL         0.0337
+     10 H3         -0.4785    2.2589   -3.3561 H         1 MOL         0.0337
+     11 H4         -0.7764    2.0505   -0.8919 H         1 MOL         0.0383
+     12 H5         -1.4700    0.6656   -1.7380 H         1 MOL         0.0383
+     13 H6          1.2881    0.7307   -0.3977 H         1 MOL         0.0409
+     14 H7          0.6245   -0.6510   -1.2730 H         1 MOL         0.0409
+     15 H8         -1.2806   -0.7719    0.3368 H         1 MOL         0.0418
+     16 H9         -0.6527    0.6365    1.1933 H         1 MOL         0.0418
+     17 H10         1.4526   -0.6368    1.7323 H         1 MOL         0.0532
+     18 H11         0.8479   -2.0040    0.8058 H         1 MOL         0.0532
+     19 H12        -0.5037   -0.9379    3.3322 H         1 MOL         0.0715
+     20 H13        -1.0660   -2.2782    2.3392 H         1 MOL         0.0715
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    5   18 1
+    18    6   19 1
+    19    6   20 1
diff --git a/tripos_mol2/mobley_6257907.mol2 b/tripos_mol2/mobley_6257907.mol2
new file mode 100644
index 00000000..fb9fdc62
--- /dev/null
+++ b/tripos_mol2/mobley_6257907.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+3-chloroaniline
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0827
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1964
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1702
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1912
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1557
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0578
+      7 N1         -0.3269    0.0961    2.6357 N.pl3     1 MOL        -0.8252
+      8 Cl1         4.1572   -2.3848    2.8904 Cl        1 MOL        -0.1005
+      9 H1          1.9181   -1.0190   -1.1979 H         1 MOL         0.1358
+     10 H2          0.0045   -0.0026   -0.0099 H         1 MOL         0.1331
+     11 H3          3.7553   -2.0737    0.0701 H         1 MOL         0.1465
+     12 H4          1.7624   -1.0925    3.7630 H         1 MOL         0.1464
+     13 H5         -1.0390    0.5605    2.1094 H         1 MOL         0.3955
+     14 H6         -0.3228    0.1162    3.6354 H         1 MOL         0.3955
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
diff --git a/tripos_mol2/mobley_6266306.mol2 b/tripos_mol2/mobley_6266306.mol2
new file mode 100644
index 00000000..c40194ea
--- /dev/null
+++ b/tripos_mol2/mobley_6266306.mol2
@@ -0,0 +1,30 @@
+@<TRIPOS>MOLECULE
+azetidine
+   11    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8686   -0.4836   -0.4587 C.3       1 MOL        -0.1300
+      2 C2          1.7750    0.4761   -1.2453 C.3       1 MOL         0.1208
+      3 C3          0.5736   -1.1399   -1.8165 C.3       1 MOL         0.1208
+      4 N1          1.0597    0.1020   -2.5174 N.3       1 MOL        -0.7804
+      5 H1          1.3626   -1.1136    0.2847 H         1 MOL         0.0543
+      6 H2         -0.0018    0.0031   -0.0048 H         1 MOL         0.0543
+      7 H3          1.6955    1.5328   -0.9753 H         1 MOL         0.0545
+      8 H4          2.8324    0.1886   -1.2546 H         1 MOL         0.0545
+      9 H5          1.1913   -2.0181   -2.0345 H         1 MOL         0.0545
+     10 H6         -0.4746   -1.3867   -2.0074 H         1 MOL         0.0545
+     11 H7          0.2999    0.7450   -2.7433 H         1 MOL         0.3419
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    4 1
+     5    1    5 1
+     6    1    6 1
+     7    2    7 1
+     8    2    8 1
+     9    3    9 1
+    10    3   10 1
+    11    4   11 1
diff --git a/tripos_mol2/mobley_627267.mol2 b/tripos_mol2/mobley_627267.mol2
new file mode 100644
index 00000000..a674fd14
--- /dev/null
+++ b/tripos_mol2/mobley_627267.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+1-bromo-2-methyl-propane
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.5614   -0.7587    1.0935 C.3       1 MOL        -0.0952
+      2 C2         -0.5284    1.3564    0.3292 C.3       1 MOL        -0.0952
+      3 C3          0.1782   -0.3277   -1.3773 C.3       1 MOL        -0.0043
+      4 C4         -0.3604   -0.1374    0.0403 C.3       1 MOL        -0.0658
+      5 Br1         0.3632   -2.2180   -1.8166 Br        1 MOL        -0.1823
+      6 H1          1.5654   -0.3225    1.0494 H         1 MOL         0.0399
+      7 H2          0.1656   -0.5898    2.1010 H         1 MOL         0.0399
+      8 H3          0.6561   -1.8404    0.9583 H         1 MOL         0.0399
+      9 H4          0.4280    1.8856    0.2574 H         1 MOL         0.0399
+     10 H5         -0.9295    1.5161    1.3355 H         1 MOL         0.0399
+     11 H6         -1.2238    1.8145   -0.3821 H         1 MOL         0.0399
+     12 H7          1.1624    0.1293   -1.5168 H         1 MOL         0.0715
+     13 H8         -0.5103    0.0727   -2.1276 H         1 MOL         0.0715
+     14 H9         -1.3481   -0.6077    0.1277 H         1 MOL         0.0606
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 1
+     4    3    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
diff --git a/tripos_mol2/mobley_628086.mol2 b/tripos_mol2/mobley_628086.mol2
new file mode 100644
index 00000000..6747d8ee
--- /dev/null
+++ b/tripos_mol2/mobley_628086.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+(2S)-1,1,1-trifluoropropan-2-ol
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.7763    0.5918    0.8349 C.3       1 MOL        -0.1384
+      2 C2         -0.2372   -0.1769   -0.3621 C.3       1 MOL         0.1120
+      3 C3         -0.0318    0.7195   -1.5646 C.3       1 MOL         0.6329
+      4 O1          1.0171   -0.7582   -0.0206 O.3       1 MOL        -0.5798
+      5 F1         -1.2014    1.2590   -1.9727 F         1 MOL        -0.2326
+      6 F2          0.8032    1.7399   -1.2676 F         1 MOL        -0.2326
+      7 F3          0.4968    0.0430   -2.6063 F         1 MOL        -0.2326
+      8 H1         -0.1017    1.4088    1.1138 H         1 MOL         0.0619
+      9 H2         -0.9132   -0.0628    1.7007 H         1 MOL         0.0619
+     10 H3         -1.7404    1.0513    0.5914 H         1 MOL         0.0619
+     11 H4         -0.9249   -0.9878   -0.6244 H         1 MOL         0.0670
+     12 H5          0.8528   -1.3524    0.7284 H         1 MOL         0.4186
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    2    4 1
+     4    3    5 1
+     5    3    6 1
+     6    3    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    4   12 1
diff --git a/mol2files_sybyl/mobley_628951.mol2 b/tripos_mol2/mobley_628951.mol2
old mode 100755
new mode 100644
similarity index 87%
rename from mol2files_sybyl/mobley_628951.mol2
rename to tripos_mol2/mobley_628951.mol2
index 714a742b..4cdbc907
--- a/mol2files_sybyl/mobley_628951.mol2
+++ b/tripos_mol2/mobley_628951.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1071
-      2 C2          1.6693   -1.1432    6.9182 C.ar      1 MOL        -0.1052
-      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1282
-      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1289
-      5 C5          1.1076   -2.1899    6.1872 C.ar      1 MOL        -0.1300
-      6 C6          2.2739   -0.0752    6.2552 C.ar      1 MOL        -0.1295
-      7 C7          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0344
-      8 C8          1.7551   -1.1008    4.1301 C.ar      1 MOL        -0.0336
-      9 C9          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0495
-     10 C10         2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0497
-     11 C11         1.1505   -2.1687    4.7932 C.ar      1 MOL         0.0492
-     12 C12         2.3168   -0.0540    4.8611 C.ar      1 MOL         0.0484
-     13 Cl1        -0.6017    0.2450    2.7295 Cl        1 MOL        -0.0736
-     14 Cl2         4.1947   -2.4049    2.8365 Cl        1 MOL        -0.0736
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1066
+      2 C2          1.6693   -1.1432    6.9182 C.ar      1 MOL        -0.1065
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1285
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1285
+      5 C5          1.1076   -2.1899    6.1872 C.ar      1 MOL        -0.1285
+      6 C6          2.2739   -0.0752    6.2552 C.ar      1 MOL        -0.1285
+      7 C7          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0347
+      8 C8          1.7551   -1.1008    4.1301 C.ar      1 MOL        -0.0347
+      9 C9          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0493
+     10 C10         2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0493
+     11 C11         1.1505   -2.1687    4.7932 C.ar      1 MOL         0.0493
+     12 C12         2.3168   -0.0540    4.8611 C.ar      1 MOL         0.0493
+     13 Cl1        -0.6017    0.2450    2.7295 Cl        1 MOL        -0.0738
+     14 Cl2         4.1947   -2.4049    2.8365 Cl        1 MOL        -0.0738
      15 Cl3         0.4360   -3.4982    3.9457 Cl        1 MOL        -0.0738
-     16 Cl4         3.0812    1.2995    4.0998 Cl        1 MOL        -0.0737
-     17 H1          1.9183   -1.0198   -1.1979 H         1 MOL         0.1411
-     18 H2          1.6358   -1.1598    8.0036 H         1 MOL         0.1438
-     19 H3          0.0079   -0.0042   -0.0166 H         1 MOL         0.1534
-     20 H4          3.7537   -2.0729    0.0668 H         1 MOL         0.1532
-     21 H5          0.6403   -3.0141    6.7204 H         1 MOL         0.1514
-     22 H6          2.7065    0.7320    6.8409 H         1 MOL         0.1520
+     16 Cl4         3.0812    1.2995    4.0998 Cl        1 MOL        -0.0738
+     17 H1          1.9183   -1.0198   -1.1979 H         1 MOL         0.1417
+     18 H2          1.6358   -1.1598    8.0036 H         1 MOL         0.1417
+     19 H3          0.0079   -0.0042   -0.0166 H         1 MOL         0.1528
+     20 H4          3.7537   -2.0729    0.0668 H         1 MOL         0.1528
+     21 H5          0.6403   -3.0141    6.7204 H         1 MOL         0.1528
+     22 H6          2.7065    0.7320    6.8409 H         1 MOL         0.1528
 @<TRIPOS>BOND
      1    1    3 ar
      2    1    4 ar
diff --git a/tripos_mol2/mobley_6303022.mol2 b/tripos_mol2/mobley_6303022.mol2
new file mode 100644
index 00000000..05da05b1
--- /dev/null
+++ b/tripos_mol2/mobley_6303022.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+4-ethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2460
+      2 C2          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2460
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3947
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3947
+      5 C5          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0393
+      6 C6          3.4048    0.2066    0.1883 C.3       1 MOL        -0.0893
+      7 C7          2.3469    0.8982    1.0445 C.3       1 MOL        -0.0447
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6686
+      9 H1         -0.0080   -0.0059   -0.0017 H         1 MOL         0.1426
+     10 H2          2.5490   -0.3683    3.4537 H         1 MOL         0.1426
+     11 H3         -1.5505   -1.6300    1.0917 H         1 MOL         0.0209
+     12 H4          0.8895   -1.9761    4.3902 H         1 MOL         0.0209
+     13 H5          3.9597   -0.5351    0.7728 H         1 MOL         0.0387
+     14 H6          4.1220    0.9342   -0.2045 H         1 MOL         0.0387
+     15 H7          2.9459   -0.3101   -0.6614 H         1 MOL         0.0387
+     16 H8          1.8097    1.6355    0.4263 H         1 MOL         0.0508
+     17 H9          2.8483    1.4872    1.8295 H         1 MOL         0.0508
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    8 ar
+     6    4    8 ar
+     7    5    7 1
+     8    6    7 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    6   13 1
+    14    6   14 1
+    15    6   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/tripos_mol2/mobley_6309289.mol2 b/tripos_mol2/mobley_6309289.mol2
new file mode 100644
index 00000000..2758fdad
--- /dev/null
+++ b/tripos_mol2/mobley_6309289.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+piperidine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.5789    0.0384   -1.3659 C.3       1 MOL        -0.0770
+      2 C2          0.6371   -1.2155   -0.4991 C.3       1 MOL        -0.0768
+      3 C3          0.4799    1.2871   -0.4951 C.3       1 MOL        -0.0768
+      4 C4         -0.5084   -1.2445    0.5109 C.3       1 MOL         0.1655
+      5 C5         -0.6602    1.1695    0.5144 C.3       1 MOL         0.1655
+      6 N1         -0.5273   -0.0351    1.3347 N.3       1 MOL        -0.8232
+      7 H1          1.4820    0.0961   -1.9858 H         1 MOL         0.0386
+      8 H2         -0.2771   -0.0142   -2.0474 H         1 MOL         0.0386
+      9 H3          0.5858   -2.1049   -1.1399 H         1 MOL         0.0456
+     10 H4          1.5970   -1.2564    0.0277 H         1 MOL         0.0456
+     11 H5          1.4272    1.4459    0.0323 H         1 MOL         0.0456
+     12 H6          0.3180    2.1652   -1.1332 H         1 MOL         0.0456
+     13 H7         -1.4626   -1.3271   -0.0209 H         1 MOL         0.0252
+     14 H8         -0.4288   -2.1303    1.1526 H         1 MOL         0.0252
+     15 H9         -0.6924    2.0564    1.1586 H         1 MOL         0.0252
+     16 H10        -1.6171    1.1331   -0.0177 H         1 MOL         0.0252
+     17 H11        -1.3187   -0.0857    1.9768 H         1 MOL         0.3625
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    4   14 1
+    15    5   15 1
+    16    5   16 1
+    17    6   17 1
diff --git a/tripos_mol2/mobley_632905.mol2 b/tripos_mol2/mobley_632905.mol2
new file mode 100644
index 00000000..b15ef80a
--- /dev/null
+++ b/tripos_mol2/mobley_632905.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+1-(4-methoxyphenyl)ethanone
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0626
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0626
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1871
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1871
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1996
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1413
+      7 C7          4.0457   -2.2285   -0.0938 C.2       1 MOL         0.5819
+      8 C8          3.7870   -2.8023   -1.4566 C.3       1 MOL        -0.1989
+      9 C9         -1.3132    0.6656    1.8143 C.3       1 MOL         0.1120
+     10 O1          5.1945   -2.3039    0.3473 O.2       1 MOL        -0.5232
+     11 O2         -0.2886    0.0750    2.6125 O.3       1 MOL        -0.3227
+     12 H1          1.9078   -1.0136   -1.1990 H         1 MOL         0.1399
+     13 H2          3.6806   -2.1126    2.5729 H         1 MOL         0.1399
+     14 H3          0.0026   -0.0015   -0.0059 H         1 MOL         0.1476
+     15 H4          1.7717   -1.0984    3.7617 H         1 MOL         0.1476
+     16 H5          3.9240   -2.0816   -2.2782 H         1 MOL         0.0646
+     17 H6          2.7794   -3.2338   -1.5606 H         1 MOL         0.0646
+     18 H7          4.4698   -3.6304   -1.7175 H         1 MOL         0.0646
+     19 H8         -2.0917    1.0740    2.4632 H         1 MOL         0.0466
+     20 H9         -1.7382   -0.0896    1.1482 H         1 MOL         0.0466
+     21 H10        -0.8791    1.4716    1.2180 H         1 MOL         0.0466
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   11 1
+     9    7    8 1
+    10    7   10 2
+    11    9   11 1
+    12    1   12 1
+    13    2   13 1
+    14    3   14 1
+    15    4   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
+    20    9   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_6334915.mol2 b/tripos_mol2/mobley_6334915.mol2
new file mode 100644
index 00000000..9e7ee7c5
--- /dev/null
+++ b/tripos_mol2/mobley_6334915.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.0254   -0.7183    1.9055 C.3       1 MOL         0.1530
+      2 C2          0.9830    2.6113    0.5894 C.3       1 MOL         0.1530
+      3 C3         -1.1258   -0.6526   -0.5268 C.3       1 MOL        -0.0763
+      4 C4         -1.0978   -2.0561   -1.1497 C.3       1 MOL         0.2438
+      5 O1          1.0184    0.5667   -1.8054 O.2       1 MOL        -0.8108
+      6 O2         -2.0098    0.1890   -1.2716 O.3       1 MOL        -0.5694
+      7 O3          1.3842   -0.5003    0.5522 O.3       1 MOL        -0.5726
+      8 O4         -0.0108    1.6283    0.3545 O.3       1 MOL        -0.5726
+      9 P1          0.4016    0.2898   -0.4640 P.3       1 MOL         1.5143
+     10 Cl1        -2.7420   -2.7530   -1.2427 Cl        1 MOL        -0.0989
+     11 Cl2        -0.4468   -1.9603   -2.8235 Cl        1 MOL        -0.0989
+     12 Cl3        -0.0584   -3.1790   -0.2189 Cl        1 MOL        -0.0989
+     13 H1          1.8240   -1.2665    2.4112 H         1 MOL         0.0476
+     14 H2          0.0937   -1.2880    1.9491 H         1 MOL         0.0476
+     15 H3          0.8828    0.2477    2.3955 H         1 MOL         0.0476
+     16 H4          0.5484    3.4435    1.1486 H         1 MOL         0.0476
+     17 H5          1.3780    2.9668   -0.3657 H         1 MOL         0.0476
+     18 H6          1.7923    2.1662    1.1731 H         1 MOL         0.0476
+     19 H7         -1.5380   -0.7025    0.4865 H         1 MOL         0.1134
+     20 H8         -2.8937   -0.2150   -1.2363 H         1 MOL         0.4355
+@<TRIPOS>BOND
+     1    1    7 1
+     2    2    8 1
+     3    3    4 1
+     4    3    6 1
+     5    3    9 1
+     6    4   10 1
+     7    4   11 1
+     8    4   12 1
+     9    5    9 2
+    10    7    9 1
+    11    8    9 1
+    12    1   13 1
+    13    1   14 1
+    14    1   15 1
+    15    2   16 1
+    16    2   17 1
+    17    2   18 1
+    18    3   19 1
+    19    6   20 1
diff --git a/tripos_mol2/mobley_6338073.mol2 b/tripos_mol2/mobley_6338073.mol2
new file mode 100644
index 00000000..3fdd7cae
--- /dev/null
+++ b/tripos_mol2/mobley_6338073.mol2
@@ -0,0 +1,78 @@
+@<TRIPOS>MOLECULE
+N4-tert-butyl-N2-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
+   35    35     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.4305   -3.6277    4.1549 C.ar      1 MOL         0.9137
+      2 C2          0.9661   -1.9368    3.9734 C.ar      1 MOL         0.9108
+      3 C3          1.0060   -3.1919    5.8335 C.ar      1 MOL         0.7963
+      4 C4          5.1443   -5.1027    2.0177 C.3       1 MOL        -0.1191
+      5 C5          0.0792    0.6840    1.4242 C.3       1 MOL        -0.1060
+      6 C6          2.3761   -0.1447    1.9949 C.3       1 MOL        -0.1060
+      7 C7          0.6983   -1.7000    0.9681 C.3       1 MOL        -0.1060
+      8 C8          0.7145   -2.0003    8.2847 C.3       1 MOL        -0.0604
+      9 C9          4.0344   -4.1535    2.3173 C.3       1 MOL         0.2106
+     10 C10         0.8914   -0.5165    1.9233 C.3       1 MOL         0.2288
+     11 N1          1.9609   -2.6267    3.3928 N.ar      1 MOL        -0.8391
+     12 N2          2.0037   -3.9686    5.3816 N.ar      1 MOL        -0.7707
+     13 N3          0.4380   -2.1609    5.1874 N.ar      1 MOL        -0.7969
+     14 N4          3.4797   -4.4006    3.6112 N.pl3     1 MOL        -0.8451
+     15 N5          0.4313   -0.8895    3.2486 N.pl3     1 MOL        -0.8108
+     16 S1          0.3720   -3.5678    7.4547 S.3       1 MOL        -0.2525
+     17 H1          5.9535   -5.0012    2.7490 H         1 MOL         0.0448
+     18 H2          4.7842   -6.1372    2.0190 H         1 MOL         0.0448
+     19 H3          5.5576   -4.8892    1.0247 H         1 MOL         0.0448
+     20 H4         -0.9885    0.4427    1.3642 H         1 MOL         0.0463
+     21 H5          0.1921    1.5466    2.0902 H         1 MOL         0.0463
+     22 H6          0.3994    0.9879    0.4207 H         1 MOL         0.0463
+     23 H7          2.9785   -0.9890    2.3499 H         1 MOL         0.0463
+     24 H8          2.5424    0.6865    2.6900 H         1 MOL         0.0463
+     25 H9          2.7603    0.1545    1.0134 H         1 MOL         0.0463
+     26 H10         1.2693   -2.5742    1.3018 H         1 MOL         0.0463
+     27 H11        -0.3559   -1.9908    0.9013 H         1 MOL         0.0463
+     28 H12         1.0442   -1.4537   -0.0425 H         1 MOL         0.0463
+     29 H13         0.3808   -2.0494    9.3241 H         1 MOL         0.0737
+     30 H14         0.1856   -1.1891    7.7785 H         1 MOL         0.0737
+     31 H15         1.7877   -1.7957    8.2631 H         1 MOL         0.0737
+     32 H16         3.2300   -4.2602    1.5833 H         1 MOL         0.0609
+     33 H17         4.3924   -3.1200    2.3000 H         1 MOL         0.0609
+     34 H18         3.8311   -5.1489    4.1771 H         1 MOL         0.4375
+     35 H19        -0.3190   -0.3484    3.6547 H         1 MOL         0.4211
+@<TRIPOS>BOND
+     1    1   11 ar
+     2    1   12 ar
+     3    1   14 1
+     4    2   11 ar
+     5    2   13 ar
+     6    2   15 1
+     7    3   12 ar
+     8    3   13 ar
+     9    3   16 1
+    10    4    9 1
+    11    5   10 1
+    12    6   10 1
+    13    7   10 1
+    14    8   16 1
+    15    9   14 1
+    16   10   15 1
+    17    4   17 1
+    18    4   18 1
+    19    4   19 1
+    20    5   20 1
+    21    5   21 1
+    22    5   22 1
+    23    6   23 1
+    24    6   24 1
+    25    6   25 1
+    26    7   26 1
+    27    7   27 1
+    28    7   28 1
+    29    8   29 1
+    30    8   30 1
+    31    8   31 1
+    32    9   32 1
+    33    9   33 1
+    34   14   34 1
+    35   15   35 1
diff --git a/tripos_mol2/mobley_6353617.mol2 b/tripos_mol2/mobley_6353617.mol2
new file mode 100644
index 00000000..34b8b9f8
--- /dev/null
+++ b/tripos_mol2/mobley_6353617.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+1-(3-pyridyl)ethanone
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2495
+      2 C2          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0559
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.4082
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4236
+      5 C5          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2809
+      6 C6          2.8572   -0.2746    3.6316 C.2       1 MOL         0.5816
+      7 C7          2.7931   -0.3058    5.1320 C.3       1 MOL        -0.1977
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6665
+      9 O1          3.9302    0.0501    3.1160 O.2       1 MOL        -0.5159
+     10 H1         -0.0005   -0.0000    0.0000 H         1 MOL         0.1498
+     11 H2          2.0802    0.6368    1.2001 H         1 MOL         0.1480
+     12 H3         -1.5507   -1.6291    1.0919 H         1 MOL         0.0262
+     13 H4          0.8808   -1.9808    4.3904 H         1 MOL         0.0260
+     14 H5          3.0581   -1.2813    5.5695 H         1 MOL         0.0676
+     15 H6          1.8058   -0.0231    5.5289 H         1 MOL         0.0676
+     16 H7          3.4956    0.3973    5.6139 H         1 MOL         0.0676
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    8 ar
+     5    4    5 ar
+     6    4    8 ar
+     7    5    6 1
+     8    6    7 1
+     9    6    9 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
diff --git a/tripos_mol2/mobley_6358463.mol2 b/tripos_mol2/mobley_6358463.mol2
new file mode 100644
index 00000000..a2706c27
--- /dev/null
+++ b/tripos_mol2/mobley_6358463.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+1,2-bis(trifluoromethyl)benzene
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1068
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1067
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0919
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0919
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1179
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1179
+      7 C7          3.9980   -2.2951    2.7528 C.3       1 MOL         0.6808
+      8 C8          1.7323   -1.0885    4.1677 C.3       1 MOL         0.6808
+      9 F1          4.9722   -2.8078    1.9455 F         1 MOL        -0.2262
+     10 F2          4.6464   -1.4429    3.5993 F         1 MOL        -0.2262
+     11 F3          3.5779   -3.3355    3.5286 F         1 MOL        -0.2262
+     12 F4          0.6134   -0.4866    4.6670 F         1 MOL        -0.2262
+     13 F5          1.7335   -2.3435    4.7046 F         1 MOL        -0.2262
+     14 F6          2.7861   -0.4411    4.7431 F         1 MOL        -0.2262
+     15 H1          1.9184   -1.0189   -1.1977 H         1 MOL         0.1499
+     16 H2          0.0005    0.0001   -0.0007 H         1 MOL         0.1499
+     17 H3          3.7577   -2.0734    0.0740 H         1 MOL         0.1643
+     18 H4         -0.0811   -0.0352    2.4707 H         1 MOL         0.1643
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7    9 1
+    10    7   10 1
+    11    7   11 1
+    12    8   12 1
+    13    8   13 1
+    14    8   14 1
+    15    1   15 1
+    16    2   16 1
+    17    3   17 1
+    18    4   18 1
diff --git a/tripos_mol2/mobley_6359135.mol2 b/tripos_mol2/mobley_6359135.mol2
new file mode 100644
index 00000000..cacd31d5
--- /dev/null
+++ b/tripos_mol2/mobley_6359135.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+carbon tetrachloride
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0003   -0.0003    0.0001 C.3       1 MOL         0.3243
+      2 Cl1         1.6167    0.7005    0.2651 Cl        1 MOL        -0.0811
+      3 Cl2         0.1223   -1.7773   -0.0365 Cl        1 MOL        -0.0811
+      4 Cl3        -0.6529    0.5829   -1.5520 Cl        1 MOL        -0.0811
+      5 Cl4        -1.0857    0.4943    1.3234 Cl        1 MOL        -0.0811
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/mol2files_sybyl/mobley_6359156.mol2 b/tripos_mol2/mobley_6359156.mol2
old mode 100755
new mode 100644
similarity index 88%
rename from mol2files_sybyl/mobley_6359156.mol2
rename to tripos_mol2/mobley_6359156.mol2
index 0654a737..3d7b5066
--- a/mol2files_sybyl/mobley_6359156.mol2
+++ b/tripos_mol2/mobley_6359156.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1227
-      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1317
-      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1309
-      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1058
-      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1060
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1230
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1313
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1313
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1059
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1059
       6 C6          1.6259   -1.2205    6.9058 C.ar      1 MOL        -0.1159
-      7 C7          2.2399   -0.1344    6.2823 C.ar      1 MOL        -0.1198
-      8 C8          1.1410   -2.1868    4.7452 C.ar      1 MOL        -0.1059
-      9 C9          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0536
-     10 C10         1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0253
-     11 C11         1.0765   -2.2468    6.1373 C.ar      1 MOL         0.0134
-     12 C12         2.3044   -0.0743    4.8902 C.ar      1 MOL         0.0277
-     13 Cl1         0.3169   -3.5852    6.9078 Cl        1 MOL        -0.0865
-     14 Cl2         3.0780    1.2956    4.1714 Cl        1 MOL        -0.0778
-     15 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1317
-     16 H2         -0.0009   -0.0015    0.0001 H         1 MOL         0.1337
-     17 H3          3.7605   -2.0787    0.0844 H         1 MOL         0.1346
-     18 H4         -0.0840   -0.0332    2.4655 H         1 MOL         0.1393
-     19 H5          3.6927   -2.1196    2.5504 H         1 MOL         0.1389
+      7 C7          2.2399   -0.1344    6.2823 C.ar      1 MOL        -0.1201
+      8 C8          1.1410   -2.1868    4.7452 C.ar      1 MOL        -0.1055
+      9 C9          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0537
+     10 C10         1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0257
+     11 C11         1.0765   -2.2468    6.1373 C.ar      1 MOL         0.0142
+     12 C12         2.3044   -0.0743    4.8902 C.ar      1 MOL         0.0267
+     13 Cl1         0.3169   -3.5852    6.9078 Cl        1 MOL        -0.0879
+     14 Cl2         3.0780    1.2956    4.1714 Cl        1 MOL        -0.0758
+     15 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1315
+     16 H2         -0.0009   -0.0015    0.0001 H         1 MOL         0.1342
+     17 H3          3.7605   -2.0787    0.0844 H         1 MOL         0.1342
+     18 H4         -0.0840   -0.0332    2.4655 H         1 MOL         0.1394
+     19 H5          3.6927   -2.1196    2.5504 H         1 MOL         0.1394
      20 H6          1.5820   -1.2529    7.9915 H         1 MOL         0.1520
-     21 H7          2.6632    0.6565    6.8965 H         1 MOL         0.1526
-     22 H8          0.7104   -2.9889    4.1485 H         1 MOL         0.1583
+     21 H7          2.6632    0.6565    6.8965 H         1 MOL         0.1523
+     22 H8          0.7104   -2.9889    4.1485 H         1 MOL         0.1582
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    3 ar
diff --git a/tripos_mol2/mobley_63712.mol2 b/tripos_mol2/mobley_63712.mol2
new file mode 100644
index 00000000..bd22eb63
--- /dev/null
+++ b/tripos_mol2/mobley_63712.mol2
@@ -0,0 +1,48 @@
+@<TRIPOS>MOLECULE
+1-methylpiperidine
+   20    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6363    0.8488    0.2794 C.3       1 MOL        -0.0773
+      2 C2          0.0019    2.1441   -0.2139 C.3       1 MOL        -0.0765
+      3 C3          0.8047    0.8812    1.7942 C.3       1 MOL        -0.0765
+      4 C4         -1.2866    2.4578    0.5483 C.3       1 MOL         0.1690
+      5 C5         -0.5091    1.2349    2.4928 C.3       1 MOL         0.1690
+      6 C6         -2.2769    2.8571    2.7077 C.3       1 MOL         0.1578
+      7 N1         -1.0464    2.5099    1.9972 N.3       1 MOL        -0.7297
+      8 H1          0.0002   -0.0000   -0.0001 H         1 MOL         0.0385
+      9 H2          1.6076    0.6974   -0.2042 H         1 MOL         0.0385
+     10 H3          0.7129    2.9709   -0.0892 H         1 MOL         0.0459
+     11 H4         -0.2119    2.0660   -1.2860 H         1 MOL         0.0459
+     12 H5          1.1608   -0.0934    2.1472 H         1 MOL         0.0459
+     13 H6          1.5728    1.6181    2.0615 H         1 MOL         0.0459
+     14 H7         -1.6617    3.4277    0.1994 H         1 MOL         0.0280
+     15 H8         -2.0498    1.7064    0.3052 H         1 MOL         0.0280
+     16 H9         -1.2334    0.4225    2.3472 H         1 MOL         0.0280
+     17 H10        -0.3138    1.3082    3.5696 H         1 MOL         0.0280
+     18 H11        -2.0914    2.8941    3.7843 H         1 MOL         0.0304
+     19 H12        -3.0511    2.1109    2.5095 H         1 MOL         0.0304
+     20 H13        -2.6399    3.8347    2.3793 H         1 MOL         0.0304
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    7 1
+     6    5    7 1
+     7    6    7 1
+     8    1    8 1
+     9    1    9 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    3   13 1
+    14    4   14 1
+    15    4   15 1
+    16    5   16 1
+    17    5   17 1
+    18    6   18 1
+    19    6   19 1
+    20    6   20 1
diff --git a/tripos_mol2/mobley_637522.mol2 b/tripos_mol2/mobley_637522.mol2
new file mode 100644
index 00000000..d09caeef
--- /dev/null
+++ b/tripos_mol2/mobley_637522.mol2
@@ -0,0 +1,58 @@
+@<TRIPOS>MOLECULE
+anthracene
+   24    26     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.1582    1.7944   -0.2577 C.ar      1 MOL        -0.1263
+      2 C2         -0.0270    1.0691   -0.1893 C.ar      1 MOL        -0.1262
+      3 C3         -2.6567    7.9090   -1.5237 C.ar      1 MOL        -0.1262
+      4 C4         -3.8419    7.1837   -1.4556 C.ar      1 MOL        -0.1262
+      5 C5          1.1224    3.1676   -0.5010 C.ar      1 MOL        -0.1180
+      6 C6         -1.2510    1.7151   -0.3642 C.ar      1 MOL        -0.1180
+      7 C7         -1.4327    7.2630   -1.3489 C.ar      1 MOL        -0.1180
+      8 C8         -3.8061    5.8105   -1.2124 C.ar      1 MOL        -0.1180
+      9 C9         -0.1545    5.2157   -0.9250 C.ar      1 MOL        -0.1064
+     10 C10        -2.5292    3.7624   -0.7882 C.ar      1 MOL        -0.1064
+     11 C11        -0.1017    3.8335   -0.6793 C.ar      1 MOL        -0.0336
+     12 C12        -1.3047    3.0972   -0.6099 C.ar      1 MOL        -0.0336
+     13 C13        -1.3790    5.8808   -1.1032 C.ar      1 MOL        -0.0336
+     14 C14        -2.5821    5.1446   -1.0340 C.ar      1 MOL        -0.0336
+     15 H1          2.1117    1.2921   -0.1217 H         1 MOL         0.1325
+     16 H2          0.0002    0.0001   -0.0001 H         1 MOL         0.1325
+     17 H3         -2.6833    8.9782   -1.7129 H         1 MOL         0.1325
+     18 H4         -4.7950    7.6863   -1.5917 H         1 MOL         0.1325
+     19 H5          2.0617    3.7147   -0.5502 H         1 MOL         0.1316
+     20 H6         -2.1654    1.1283   -0.3069 H         1 MOL         0.1316
+     21 H7         -0.5183    7.8499   -1.4065 H         1 MOL         0.1316
+     22 H8         -4.7452    5.2632   -1.1629 H         1 MOL         0.1316
+     23 H9          0.7741    5.7841   -0.9784 H         1 MOL         0.1340
+     24 H10        -3.4580    3.1941   -0.7348 H         1 MOL         0.1340
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5   11 ar
+     8    6   12 ar
+     9    7   13 ar
+    10    8   14 ar
+    11    9   11 ar
+    12    9   13 ar
+    13   10   12 ar
+    14   10   14 ar
+    15   11   12 ar
+    16   13   14 ar
+    17    1   15 1
+    18    2   16 1
+    19    3   17 1
+    20    4   18 1
+    21    5   19 1
+    22    6   20 1
+    23    7   21 1
+    24    8   22 1
+    25    9   23 1
+    26   10   24 1
diff --git a/tripos_mol2/mobley_6416775.mol2 b/tripos_mol2/mobley_6416775.mol2
new file mode 100644
index 00000000..e0a32a4a
--- /dev/null
+++ b/tripos_mol2/mobley_6416775.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+propylcyclopentane
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.3396    0.4881   -0.9209 C.3       1 MOL        -0.0804
+      2 C2         -1.6799   -0.1059   -1.3575 C.3       1 MOL        -0.0804
+      3 C3          0.6372    0.2135   -2.0602 C.3       1 MOL        -0.0771
+      4 C4         -1.4494   -0.6928   -2.7462 C.3       1 MOL        -0.0771
+      5 C5          0.0448   -0.9981   -2.7731 C.3       1 MOL        -0.0698
+      6 C6          0.5267   -2.6170   -6.2556 C.3       1 MOL        -0.0922
+      7 C7          0.5910   -1.1933   -4.1767 C.3       1 MOL        -0.0701
+      8 C8          0.0017   -2.4371   -4.8401 C.3       1 MOL        -0.0813
+      9 H1         -0.4177    1.5603   -0.7140 H         1 MOL         0.0396
+     10 H2          0.0001    0.0002    0.0001 H         1 MOL         0.0396
+     11 H3         -1.9816   -0.8924   -0.6562 H         1 MOL         0.0396
+     12 H4         -2.4752    0.6460   -1.3688 H         1 MOL         0.0396
+     13 H5          0.6759    1.0810   -2.7306 H         1 MOL         0.0418
+     14 H6          1.6518    0.0271   -1.6944 H         1 MOL         0.0418
+     15 H7         -2.0608   -1.5833   -2.9215 H         1 MOL         0.0418
+     16 H8         -1.7106    0.0501   -3.5100 H         1 MOL         0.0418
+     17 H9          0.2424   -1.9013   -2.1809 H         1 MOL         0.0466
+     18 H10         0.2955   -1.7436   -6.8736 H         1 MOL         0.0323
+     19 H11         0.0675   -3.4945   -6.7216 H         1 MOL         0.0323
+     20 H12         1.6119   -2.7609   -6.2562 H         1 MOL         0.0323
+     21 H13         0.3620   -0.3066   -4.7802 H         1 MOL         0.0410
+     22 H14         1.6835   -1.2792   -4.1306 H         1 MOL         0.0410
+     23 H15         0.2491   -3.3268   -4.2491 H         1 MOL         0.0388
+     24 H16        -1.0916   -2.3609   -4.8689 H         1 MOL         0.0388
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    5    7 1
+     7    6    8 1
+     8    7    8 1
+     9    1    9 1
+    10    1   10 1
+    11    2   11 1
+    12    2   12 1
+    13    3   13 1
+    14    3   14 1
+    15    4   15 1
+    16    4   16 1
+    17    5   17 1
+    18    6   18 1
+    19    6   19 1
+    20    6   20 1
+    21    7   21 1
+    22    7   22 1
+    23    8   23 1
+    24    8   24 1
diff --git a/tripos_mol2/mobley_6430250.mol2 b/tripos_mol2/mobley_6430250.mol2
new file mode 100644
index 00000000..5a0f953f
--- /dev/null
+++ b/tripos_mol2/mobley_6430250.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+propylbenzene
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1334
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1287
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1287
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1276
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1276
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0765
+      7 C7          2.3475    0.1277    6.3019 C.3       1 MOL        -0.0934
+      8 C8          1.7548   -1.1014    4.1663 C.3       1 MOL        -0.0368
+      9 C9          2.4245    0.1358    4.7834 C.3       1 MOL        -0.0767
+     10 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1295
+     11 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1302
+     12 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1302
+     13 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1301
+     14 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1301
+     15 H6          1.3079    0.0830    6.6417 H         1 MOL         0.0333
+     16 H7          2.8829   -0.7321    6.7172 H         1 MOL         0.0333
+     17 H8          2.7989    1.0378    6.7093 H         1 MOL         0.0333
+     18 H9          0.7117   -1.1611    4.5212 H         1 MOL         0.0468
+     19 H10         2.2474   -2.0090    4.5548 H         1 MOL         0.0468
+     20 H11         3.4769    0.1809    4.4777 H         1 MOL         0.0429
+     21 H12         1.9453    1.0467    4.4047 H         1 MOL         0.0429
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    9 1
+     9    8    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_6456034.mol2 b/tripos_mol2/mobley_6456034.mol2
new file mode 100644
index 00000000..53b58683
--- /dev/null
+++ b/tripos_mol2/mobley_6456034.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+isobutyl 2-methylpropanoate
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.4247   -0.3057   -1.6679 C.2       1 MOL         0.6462
+      2 C2          1.3699   -1.9949    0.1583 C.3       1 MOL        -0.0912
+      3 C3         -0.5633   -0.4172   -0.1461 C.3       1 MOL        -0.0912
+      4 C4          1.9646   -1.5716   -5.6312 C.3       1 MOL        -0.0909
+      5 C5          4.1591   -0.3564   -5.7031 C.3       1 MOL        -0.0909
+      6 C6          2.7463   -0.2387   -3.6300 C.3       1 MOL         0.1511
+      7 C7          0.5295   -1.2187   -0.8487 C.3       1 MOL        -0.1225
+      8 C8          3.1733   -1.1109   -4.8138 C.3       1 MOL        -0.0751
+      9 O1          1.7001    0.8503   -1.3743 O.2       1 MOL        -0.4952
+     10 O2          1.8767   -0.9792   -2.7675 O.3       1 MOL        -0.4768
+     11 H1          1.8698   -1.3158    0.8567 H         1 MOL         0.0473
+     12 H2          2.1367   -2.5953   -0.3438 H         1 MOL         0.0473
+     13 H3          0.7478   -2.6811    0.7430 H         1 MOL         0.0473
+     14 H4         -0.1279    0.2993    0.5582 H         1 MOL         0.0473
+     15 H5         -1.2322   -1.0795    0.4145 H         1 MOL         0.0473
+     16 H6         -1.1754    0.1411   -0.8632 H         1 MOL         0.0473
+     17 H7          1.4284   -0.7121   -6.0477 H         1 MOL         0.0377
+     18 H8          1.2619   -2.1412   -5.0135 H         1 MOL         0.0377
+     19 H9          2.2719   -2.2065   -6.4686 H         1 MOL         0.0377
+     20 H10         3.7000    0.5501   -6.1115 H         1 MOL         0.0377
+     21 H11         4.4765   -0.9786   -6.5466 H         1 MOL         0.0377
+     22 H12         5.0537   -0.0606   -5.1444 H         1 MOL         0.0377
+     23 H13         3.6192    0.0707   -3.0457 H         1 MOL         0.0433
+     24 H14         2.2181    0.6585   -3.9703 H         1 MOL         0.0433
+     25 H15         0.0380   -1.9164   -1.5380 H         1 MOL         0.0754
+     26 H16         3.6676   -2.0101   -4.4244 H         1 MOL         0.0643
+@<TRIPOS>BOND
+     1    1    7 1
+     2    1    9 2
+     3    1   10 1
+     4    2    7 1
+     5    3    7 1
+     6    4    8 1
+     7    5    8 1
+     8    6    8 1
+     9    6   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    5   22 1
+    22    6   23 1
+    23    6   24 1
+    24    7   25 1
+    25    8   26 1
diff --git a/tripos_mol2/mobley_646007.mol2 b/tripos_mol2/mobley_646007.mol2
new file mode 100644
index 00000000..c83e3555
--- /dev/null
+++ b/tripos_mol2/mobley_646007.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+pyrrolidine
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0092    1.2687   -0.1164 C.3       1 MOL        -0.0860
+      2 C2          0.2644    0.4683    1.1553 C.3       1 MOL        -0.0860
+      3 C3         -0.4197    0.2423   -1.1506 C.3       1 MOL         0.1512
+      4 C4         -0.0222   -0.9754    0.7795 C.3       1 MOL         0.1512
+      5 N1          0.1683   -1.0039   -0.6679 N.3       1 MOL        -0.8131
+      6 H1         -0.7591    2.0339    0.0328 H         1 MOL         0.0467
+      7 H2          0.9311    1.7737   -0.4280 H         1 MOL         0.0467
+      8 H3          1.3085    0.5901    1.4667 H         1 MOL         0.0467
+      9 H4         -0.3728    0.8026    1.9804 H         1 MOL         0.0467
+     10 H5         -1.5128    0.1609   -1.1806 H         1 MOL         0.0344
+     11 H6         -0.0649    0.4963   -2.1533 H         1 MOL         0.0344
+     12 H7          0.6468   -1.6738    1.2904 H         1 MOL         0.0344
+     13 H8         -1.0559   -1.2397    1.0324 H         1 MOL         0.0344
+     14 H9         -0.3006   -1.8091   -1.0788 H         1 MOL         0.3582
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    1    6 1
+     7    1    7 1
+     8    2    8 1
+     9    2    9 1
+    10    3   10 1
+    11    3   11 1
+    12    4   12 1
+    13    4   13 1
+    14    5   14 1
diff --git a/tripos_mol2/mobley_6474572.mol2 b/tripos_mol2/mobley_6474572.mol2
new file mode 100644
index 00000000..b36c39d0
--- /dev/null
+++ b/tripos_mol2/mobley_6474572.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+chloroethylene
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6579    0.2535   -0.2291 C.2       1 MOL        -0.2174
+      2 C2         -0.4830   -0.3390    0.1212 C.2       1 MOL        -0.0640
+      3 Cl1        -0.8307   -1.9798   -0.2212 Cl        1 MOL        -0.1242
+      4 H1          0.8550    1.2953   -0.0006 H         1 MOL         0.1288
+      5 H2          1.4236   -0.3036   -0.7578 H         1 MOL         0.1288
+      6 H3         -1.2837    0.1613    0.6486 H         1 MOL         0.1480
+@<TRIPOS>BOND
+     1    1    2 2
+     2    2    3 1
+     3    1    4 1
+     4    1    5 1
+     5    2    6 1
diff --git a/mol2files_sybyl/mobley_6497672.mol2 b/tripos_mol2/mobley_6497672.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_6497672.mol2
rename to tripos_mol2/mobley_6497672.mol2
index d5d933bd..f73adeb5 100644
--- a/mol2files_sybyl/mobley_6497672.mol2
+++ b/tripos_mol2/mobley_6497672.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-E_but_2_enal
+(E)-but-2-enal
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.2229   -1.5179   -0.8034 C.2       1 MOL        -0.2906
-      2 C2         -0.9450   -0.2508   -0.4750 C.2       1 MOL        -0.0782
-      3 C3         -0.2303   -2.5702   -0.5137 C.2       1 MOL         0.5622
-      4 C4         -1.8802    0.8865   -0.7247 C.3       1 MOL        -0.0826
-      5 O1         -0.4327   -3.7461   -0.7915 O.2       1 MOL        -0.5302
-      6 H1         -2.1529   -1.8078   -1.2777 H         1 MOL         0.1394
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1261
-      8 H3          0.7053   -2.2409   -0.0314 H         1 MOL        -0.0070
-      9 H4         -1.4023    1.6261   -1.3746 H         1 MOL         0.0537
-     10 H5         -2.1350    1.3735    0.2216 H         1 MOL         0.0537
-     11 H6         -2.8101    0.5621   -1.2028 H         1 MOL         0.0537
+      1 C1         -1.2229   -1.5179   -0.8034 C.2       1 MOL        -0.2778
+      2 C2         -0.9450   -0.2508   -0.4750 C.2       1 MOL        -0.0901
+      3 C3         -0.2303   -2.5702   -0.5137 C.2       1 MOL         0.5583
+      4 C4         -1.8802    0.8865   -0.7247 C.3       1 MOL        -0.0829
+      5 O1         -0.4327   -3.7461   -0.7915 O.2       1 MOL        -0.5266
+      6 H1         -2.1529   -1.8078   -1.2777 H         1 MOL         0.1484
+      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1221
+      8 H3          0.7053   -2.2409   -0.0314 H         1 MOL        -0.0088
+      9 H4         -1.6876    1.3175   -1.7121 H         1 MOL         0.0525
+     10 H5         -1.7266    1.6666    0.0273 H         1 MOL         0.0525
+     11 H6         -2.9297    0.5772   -0.6861 H         1 MOL         0.0525
 @<TRIPOS>BOND
      1    1    2 2
      2    1    3 1
diff --git a/tripos_mol2/mobley_6522117.mol2 b/tripos_mol2/mobley_6522117.mol2
new file mode 100644
index 00000000..c5cdebc5
--- /dev/null
+++ b/tripos_mol2/mobley_6522117.mol2
@@ -0,0 +1,76 @@
+@<TRIPOS>MOLECULE
+[(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate
+   34    34     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -3.5997   -0.6077    2.0732 C.ar      1 MOL        -0.0755
+      2 C2         -4.6833   -0.5038    2.9452 C.ar      1 MOL        -0.1316
+      3 C3         -6.2042   -0.7726    1.0874 C.ar      1 MOL        -0.1306
+      4 C4         -3.8183   -0.7940    0.7082 C.ar      1 MOL        -0.0507
+      5 C5         -5.9856   -0.5863    2.4524 C.ar      1 MOL         0.0378
+      6 C6         -5.1206   -0.8765    0.2153 C.ar      1 MOL         0.0562
+      7 C7         -2.0752    0.1749   -0.7506 C.2       1 MOL        -0.1712
+      8 C8         -2.6371   -0.8942   -0.1704 C.2       1 MOL         0.1926
+      9 C9         -1.8218   -6.2934   -1.6447 C.3       1 MOL        -0.0967
+     10 C10        -1.1198   -1.6493   -5.0991 C.3       1 MOL        -0.0967
+     11 C11        -2.0668   -4.8006   -1.7006 C.3       1 MOL         0.1642
+     12 C12        -0.4271   -2.0196   -3.8050 C.3       1 MOL         0.1642
+     13 O1          0.3930   -1.8643   -0.8523 O.2       1 MOL        -0.8073
+     14 O2         -2.1790   -2.1545   -0.3585 O.3       1 MOL        -0.4379
+     15 O3         -0.8863   -4.1240   -1.3052 O.3       1 MOL        -0.5624
+     16 O4         -1.3951   -2.1162   -2.7746 O.3       1 MOL        -0.5624
+     17 P1         -0.8963   -2.5040   -1.2826 P.3       1 MOL         1.6044
+     18 Cl1        -7.3218   -0.4592    3.5295 Cl        1 MOL        -0.0794
+     19 Cl2        -5.4471   -1.1059   -1.4674 Cl        1 MOL        -0.0649
+     20 Cl3        -2.6489    1.7794   -0.5500 Cl        1 MOL        -0.0637
+     21 H1         -2.5918   -0.5405    2.4761 H         1 MOL         0.1514
+     22 H2         -4.4973   -0.3590    4.0064 H         1 MOL         0.1549
+     23 H3         -7.2207   -0.8368    0.7046 H         1 MOL         0.1646
+     24 H4         -1.2042    0.1438   -1.3922 H         1 MOL         0.1709
+     25 H5         -1.0116   -6.5815   -2.3203 H         1 MOL         0.0513
+     26 H6         -1.5613   -6.6040   -0.6276 H         1 MOL         0.0513
+     27 H7         -2.7267   -6.8436   -1.9235 H         1 MOL         0.0513
+     28 H8         -1.8540   -2.4096   -5.3801 H         1 MOL         0.0513
+     29 H9         -1.6291   -0.6849   -5.0021 H         1 MOL         0.0513
+     30 H10        -0.3916   -1.5446   -5.9102 H         1 MOL         0.0513
+     31 H11        -2.8782   -4.5192   -1.0228 H         1 MOL         0.0405
+     32 H12        -2.3262   -4.4918   -2.7177 H         1 MOL         0.0405
+     33 H13         0.3057   -1.2553   -3.5296 H         1 MOL         0.0405
+     34 H14         0.0804   -2.9839   -3.9034 H         1 MOL         0.0405
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    4    8 1
+     8    5   18 1
+     9    6   19 1
+    10    7    8 2
+    11    7   20 1
+    12    8   14 1
+    13    9   11 1
+    14   10   12 1
+    15   11   15 1
+    16   12   16 1
+    17   13   17 2
+    18   14   17 1
+    19   15   17 1
+    20   16   17 1
+    21    1   21 1
+    22    2   22 1
+    23    3   23 1
+    24    7   24 1
+    25    9   25 1
+    26    9   26 1
+    27    9   27 1
+    28   10   28 1
+    29   10   29 1
+    30   10   30 1
+    31   11   31 1
+    32   11   32 1
+    33   12   33 1
+    34   12   34 1
diff --git a/tripos_mol2/mobley_6571751.mol2 b/tripos_mol2/mobley_6571751.mol2
new file mode 100644
index 00000000..637464a7
--- /dev/null
+++ b/tripos_mol2/mobley_6571751.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+1-methylcyclohexene
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1963    2.0094    0.6416 C.2       1 MOL        -0.1716
+      2 C2          0.6071    2.4535    1.8421 C.2       1 MOL        -0.1151
+      3 C3         -0.6330    0.7736    0.4510 C.3       1 MOL        -0.0444
+      4 C4          0.2913    1.7119    3.1175 C.3       1 MOL        -0.0416
+      5 C5         -1.2420    0.2490    1.7515 C.3       1 MOL        -0.0755
+      6 C6         -0.2263    0.2896    2.8870 C.3       1 MOL        -0.0749
+      7 C7          1.4044    3.7154    1.9912 C.3       1 MOL        -0.0590
+      8 H1          0.4599    2.5593   -0.2581 H         1 MOL         0.1196
+      9 H2         -1.4396    0.9834   -0.2607 H         1 MOL         0.0454
+     10 H3         -0.0004   -0.0001   -0.0004 H         1 MOL         0.0454
+     11 H4          1.1866    1.6559    3.7482 H         1 MOL         0.0457
+     12 H5         -0.4596    2.2859    3.6747 H         1 MOL         0.0457
+     13 H6         -2.1139    0.8585    2.0217 H         1 MOL         0.0399
+     14 H7         -1.6034   -0.7748    1.6037 H         1 MOL         0.0399
+     15 H8          0.6152   -0.3725    2.6458 H         1 MOL         0.0401
+     16 H9         -0.6767   -0.0925    3.8101 H         1 MOL         0.0401
+     17 H10         0.7292    4.5573    2.1257 H         1 MOL         0.0400
+     18 H11         2.0084    3.8709    1.0998 H         1 MOL         0.0400
+     19 H12         2.0592    3.6309    2.8558 H         1 MOL         0.0400
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    2    7 1
+     5    3    5 1
+     6    4    6 1
+     7    5    6 1
+     8    1    8 1
+     9    3    9 1
+    10    3   10 1
+    11    4   11 1
+    12    4   12 1
+    13    5   13 1
+    14    5   14 1
+    15    6   15 1
+    16    6   16 1
+    17    7   17 1
+    18    7   18 1
+    19    7   19 1
diff --git a/mol2files_sybyl/mobley_6619554.mol2 b/tripos_mol2/mobley_6619554.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_6619554.mol2
rename to tripos_mol2/mobley_6619554.mol2
index d4a6562f..bd5966c1 100644
--- a/mol2files_sybyl/mobley_6619554.mol2
+++ b/tripos_mol2/mobley_6619554.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-ethyl_pentanoate
+ethyl pentanoate
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.1308    1.0102    4.6318 C.2       1 MOL         0.6308
-      2 C2         -0.5097    0.8297    0.3440 C.3       1 MOL        -0.0898
-      3 C3          2.9007    1.1613    8.2091 C.3       1 MOL        -0.1093
-      4 C4          0.7559    1.0090    4.0034 C.3       1 MOL        -0.1250
-      5 C5         -0.5734    0.9185    1.8603 C.3       1 MOL        -0.0799
-      6 C6          0.8236    0.9589    2.4780 C.3       1 MOL        -0.0767
-      7 C7          3.2200    1.0848    6.7312 C.3       1 MOL         0.1386
-      8 O1          3.1875    0.9580    4.0177 O.2       1 MOL        -0.5422
-      9 O2          1.9958    1.0770    5.9897 O.3       1 MOL        -0.4453
-     10 H1          0.0115    1.6948   -0.0782 H         1 MOL         0.0338
-     11 H2          0.0151   -0.0768    0.0261 H         1 MOL         0.0338
-     12 H3         -1.5196    0.8028   -0.0769 H         1 MOL         0.0338
-     13 H4          3.8168    1.1686    8.8063 H         1 MOL         0.0468
-     14 H5          2.3252    2.0654    8.4334 H         1 MOL         0.0468
-     15 H6          2.2859    0.3085    8.5156 H         1 MOL         0.0468
-     16 H7          0.2103    0.1356    4.3781 H         1 MOL         0.0764
-     17 H8          0.2347    1.9194    4.3202 H         1 MOL         0.0764
-     18 H9         -1.1328    1.8173    2.1450 H         1 MOL         0.0425
-     19 H10        -1.1273    0.0554    2.2477 H         1 MOL         0.0425
-     20 H11         1.3685    1.8348    2.1037 H         1 MOL         0.0537
-     21 H12         1.3931    0.0757    2.1623 H         1 MOL         0.0537
-     22 H13         3.7747    0.1693    6.5054 H         1 MOL         0.0558
-     23 H14         3.8142    1.9496    6.4215 H         1 MOL         0.0558
+      1 C1          2.1308    1.0102    4.6318 C.2       1 MOL         0.6405
+      2 C2         -0.5097    0.8297    0.3440 C.3       1 MOL        -0.0935
+      3 C3          2.9007    1.1613    8.2091 C.3       1 MOL        -0.1030
+      4 C4          0.7559    1.0090    4.0034 C.3       1 MOL        -0.1343
+      5 C5         -0.5734    0.9185    1.8603 C.3       1 MOL        -0.0785
+      6 C6          0.8236    0.9589    2.4780 C.3       1 MOL        -0.0808
+      7 C7          3.2200    1.0848    6.7312 C.3       1 MOL         0.1479
+      8 O1          3.1875    0.9580    4.0177 O.2       1 MOL        -0.5158
+      9 O2          1.9958    1.0770    5.9897 O.3       1 MOL        -0.4686
+     10 H1          0.0439   -0.0594    0.0258 H         1 MOL         0.0356
+     11 H2         -1.5141    0.7825   -0.0885 H         1 MOL         0.0356
+     12 H3         -0.0043    1.7096   -0.0663 H         1 MOL         0.0356
+     13 H4          2.3460    2.0746    8.4417 H         1 MOL         0.0475
+     14 H5          2.3052    0.2969    8.5206 H         1 MOL         0.0475
+     15 H6          3.8201    1.1454    8.8037 H         1 MOL         0.0475
+     16 H7          0.2103    0.1356    4.3781 H         1 MOL         0.0784
+     17 H8          0.2347    1.9194    4.3202 H         1 MOL         0.0784
+     18 H9         -1.1328    1.8173    2.1450 H         1 MOL         0.0424
+     19 H10        -1.1273    0.0554    2.2477 H         1 MOL         0.0424
+     20 H11         1.3685    1.8348    2.1037 H         1 MOL         0.0519
+     21 H12         1.3931    0.0757    2.1623 H         1 MOL         0.0519
+     22 H13         3.7747    0.1693    6.5054 H         1 MOL         0.0455
+     23 H14         3.8142    1.9496    6.4215 H         1 MOL         0.0455
 @<TRIPOS>BOND
      1    1    4 1
      2    1    8 2
diff --git a/tripos_mol2/mobley_6620221.mol2 b/tripos_mol2/mobley_6620221.mol2
new file mode 100644
index 00000000..b9e33769
--- /dev/null
+++ b/tripos_mol2/mobley_6620221.mol2
@@ -0,0 +1,71 @@
+@<TRIPOS>MOLECULE
+(2,2-dimethyl-3H-benzofuran-7-yl) N-methylcarbamate
+   31    32     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1674   -1.9365    0.9400 C.ar      1 MOL        -0.1514
+      2 C2          0.8323   -3.1650    0.9679 C.ar      1 MOL        -0.0856
+      3 C3          0.5301   -0.9485    0.0103 C.ar      1 MOL        -0.1063
+      4 C4          1.8586   -3.3747    0.0643 C.ar      1 MOL        -0.1495
+      5 C5          2.2115   -2.3956   -0.8487 C.ar      1 MOL         0.1314
+      6 C6          1.5628   -1.1767   -0.9007 C.ar      1 MOL         0.0896
+      7 C7          2.9097    0.6732   -1.3660 C.2       1 MOL         0.7380
+      8 C8          2.6864   -4.5830   -0.1501 C.3       1 MOL        -0.0510
+      9 C9          3.7316   -4.0214   -1.1421 C.3       1 MOL         0.1422
+     10 C10         5.0724   -3.7412   -0.4515 C.3       1 MOL        -0.0997
+     11 C11         3.9419   -4.9731   -2.3209 C.3       1 MOL        -0.0997
+     12 C12         4.1802    2.6489   -2.1882 C.3       1 MOL         0.0950
+     13 N1          3.1993    1.6004   -2.3458 N.am      1 MOL        -0.5619
+     14 O1          3.4325    0.6188   -0.2568 O.2       1 MOL        -0.5605
+     15 O2          3.2389   -2.7594   -1.6786 O.3       1 MOL        -0.3039
+     16 O3          1.9138   -0.2255   -1.8015 O.3       1 MOL        -0.3533
+     17 H1         -0.6411   -1.7443    1.6404 H         1 MOL         0.1358
+     18 H2          0.5445   -3.9318    1.6790 H         1 MOL         0.1375
+     19 H3         -0.0032   -0.0012    0.0046 H         1 MOL         0.1442
+     20 H4          3.1382   -4.9539    0.7748 H         1 MOL         0.0683
+     21 H5          2.0749   -5.3743   -0.5971 H         1 MOL         0.0683
+     22 H6          5.7791   -3.3492   -1.1776 H         1 MOL         0.0501
+     23 H7          5.4619   -4.6632   -0.0288 H         1 MOL         0.0501
+     24 H8          4.9263   -3.0128    0.3414 H         1 MOL         0.0501
+     25 H9          4.6802   -4.5557   -3.0025 H         1 MOL         0.0501
+     26 H10         3.0025   -5.1127   -2.8520 H         1 MOL         0.0501
+     27 H11         4.2943   -5.9361   -1.9568 H         1 MOL         0.0501
+     28 H12         3.7099    3.5439   -1.7727 H         1 MOL         0.0468
+     29 H13         4.6229    2.9008   -3.1557 H         1 MOL         0.0468
+     30 H14         4.9759    2.3236   -1.5127 H         1 MOL         0.0468
+     31 H15         2.6955    1.5425   -3.2255 H         1 MOL         0.3316
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    8 1
+     7    5    6 ar
+     8    5   15 1
+     9    6   16 1
+    10    7   13 am
+    11    7   14 2
+    12    7   16 1
+    13    8    9 1
+    14    9   10 1
+    15    9   11 1
+    16    9   15 1
+    17   12   13 1
+    18    1   17 1
+    19    2   18 1
+    20    3   19 1
+    21    8   20 1
+    22    8   21 1
+    23   10   22 1
+    24   10   23 1
+    25   10   24 1
+    26   11   25 1
+    27   11   26 1
+    28   11   27 1
+    29   12   28 1
+    30   12   29 1
+    31   12   30 1
+    32   13   31 1
diff --git a/mol2files_sybyl/mobley_6632459.mol2 b/tripos_mol2/mobley_6632459.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_6632459.mol2
rename to tripos_mol2/mobley_6632459.mol2
index dbd3c8d9..9ce0ab2c 100644
--- a/mol2files_sybyl/mobley_6632459.mol2
+++ b/tripos_mol2/mobley_6632459.mol2
@@ -1,20 +1,20 @@
 @<TRIPOS>MOLECULE
-propionaldehyde
+propanal
    10     9     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.5416   -2.3179    0.1522 C.2       1 MOL         0.5594
-      2 C2          0.4289   -0.8128    0.5955 C.3       1 MOL        -0.0861
+      1 C1         -1.5416   -2.3179    0.1522 C.2       1 MOL         0.5617
+      2 C2          0.4289   -0.8128    0.5955 C.3       1 MOL        -0.0887
       3 C3         -0.6597   -1.6801    1.1974 C.3       1 MOL        -0.1985
-      4 O1         -1.3945   -2.1900   -1.0585 O.2       1 MOL        -0.5219
-      5 H1         -2.3649   -2.9347    0.5523 H         1 MOL        -0.0087
-      6 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0407
-      7 H3          1.0813   -1.3993   -0.0600 H         1 MOL         0.0407
-      8 H4          1.0448   -0.3708    1.3846 H         1 MOL         0.0407
-      9 H5         -0.2139   -2.4828    1.7934 H         1 MOL         0.0669
-     10 H6         -1.2989   -1.0801    1.8530 H         1 MOL         0.0669
+      4 O1         -1.3945   -2.1900   -1.0585 O.2       1 MOL        -0.5239
+      5 H1         -2.3649   -2.9347    0.5523 H         1 MOL        -0.0103
+      6 H2          0.0001   -0.0036   -0.0049 H         1 MOL         0.0433
+      7 H3          1.0849   -1.4005   -0.0553 H         1 MOL         0.0433
+      8 H4          1.0411   -0.3660    1.3847 H         1 MOL         0.0433
+      9 H5         -0.2139   -2.4828    1.7934 H         1 MOL         0.0649
+     10 H6         -1.2989   -1.0801    1.8530 H         1 MOL         0.0649
 @<TRIPOS>BOND
      1    1    3 1
      2    1    4 2
diff --git a/tripos_mol2/mobley_664966.mol2 b/tripos_mol2/mobley_664966.mol2
new file mode 100644
index 00000000..4a2e6346
--- /dev/null
+++ b/tripos_mol2/mobley_664966.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+diiodomethane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2349   -0.0311    0.0689 C.3       1 MOL         0.1528
+      2 I1         -0.5656   -0.3480   -1.8686 I         1 MOL        -0.1794
+      3 I2         -1.3703    0.6042    1.3001 I         1 MOL        -0.1794
+      4 H1          1.0230    0.7278    0.0411 H         1 MOL         0.1029
+      5 H2          0.6780   -0.9528    0.4585 H         1 MOL         0.1029
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/mol2files_sybyl/mobley_667278.mol2 b/tripos_mol2/mobley_667278.mol2
old mode 100755
new mode 100644
similarity index 89%
rename from mol2files_sybyl/mobley_667278.mol2
rename to tripos_mol2/mobley_667278.mol2
index c714c2c4..a5ef4310
--- a/mol2files_sybyl/mobley_667278.mol2
+++ b/tripos_mol2/mobley_667278.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0921
-      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1206
-      3 C3          5.1055   -1.3915   -0.4445 C.ar      1 MOL        -0.0931
-      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0406
-      5 C5          4.0187   -2.2123   -0.1433 C.ar      1 MOL        -0.0264
-      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0311
-      7 C7          6.1857   -1.9010   -1.1651 C.ar      1 MOL         0.0191
-      8 C8          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0441
-      9 C9          4.0121   -3.5426   -0.5626 C.ar      1 MOL         0.0406
-     10 C10         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0131
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0916
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1204
+      3 C3          5.1055   -1.3915   -0.4445 C.ar      1 MOL        -0.0925
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0407
+      5 C5          4.0187   -2.2123   -0.1433 C.ar      1 MOL        -0.0269
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0310
+      7 C7          6.1857   -1.9010   -1.1651 C.ar      1 MOL         0.0193
+      8 C8          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0436
+      9 C9          4.0121   -3.5426   -0.5626 C.ar      1 MOL         0.0400
+     10 C10         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0129
      11 C11         6.1792   -3.2313   -1.5843 C.ar      1 MOL         0.0280
      12 C12         5.0924   -4.0522   -1.2831 C.ar      1 MOL         0.0191
-     13 Cl1        -0.6068    0.2475    2.7175 Cl        1 MOL        -0.0559
-     14 Cl2         7.4958   -0.8206   -1.5004 Cl        1 MOL        -0.0514
-     15 Cl3         4.1808   -2.3988    2.8842 Cl        1 MOL        -0.0459
-     16 Cl4         2.6450   -4.5500   -0.1745 Cl        1 MOL        -0.0415
-     17 Cl5         1.7358   -1.0991    4.4145 Cl        1 MOL        -0.0390
-     18 Cl6         7.5337   -3.8524   -2.4844 Cl        1 MOL        -0.0338
+     13 Cl1        -0.6068    0.2475    2.7175 Cl        1 MOL        -0.0560
+     14 Cl2         7.4958   -0.8206   -1.5004 Cl        1 MOL        -0.0512
+     15 Cl3         4.1808   -2.3988    2.8842 Cl        1 MOL        -0.0454
+     16 Cl4         2.6450   -4.5500   -0.1745 Cl        1 MOL        -0.0412
+     17 Cl5         1.7358   -1.0991    4.4145 Cl        1 MOL        -0.0393
+     18 Cl6         7.5337   -3.8524   -2.4844 Cl        1 MOL        -0.0342
      19 Cl7         5.0828   -5.7147   -1.8050 Cl        1 MOL        -0.0346
      20 H1          1.9014   -1.0104   -1.1996 H         1 MOL         0.1549
-     21 H2          0.0083   -0.0042   -0.0172 H         1 MOL         0.1581
-     22 H3          5.1105   -0.3531   -0.1171 H         1 MOL         0.1669
+     21 H2          0.0083   -0.0042   -0.0172 H         1 MOL         0.1582
+     22 H3          5.1105   -0.3531   -0.1171 H         1 MOL         0.1670
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    4 ar
diff --git a/tripos_mol2/mobley_6688723.mol2 b/tripos_mol2/mobley_6688723.mol2
new file mode 100644
index 00000000..54bac9f9
--- /dev/null
+++ b/tripos_mol2/mobley_6688723.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+3,5-dichloro-2,6-dimethoxy-phenol
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1478
+      2 C2          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1246
+      3 C3          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0422
+      4 C4          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0422
+      5 C5          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0401
+      6 C6          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0401
+      7 C7         -0.1683    1.4482    2.9813 C.3       1 MOL         0.1102
+      8 C8          4.9740   -1.3921    3.0959 C.3       1 MOL         0.1102
+      9 O1          1.7584   -1.0988    4.0387 O.3       1 MOL        -0.4741
+     10 O2         -0.2850    0.0726    2.6272 O.3       1 MOL        -0.3257
+     11 O3          3.8843   -2.2303    2.7202 O.3       1 MOL        -0.3257
+     12 Cl1        -0.4620    0.2622   -0.3566 Cl        1 MOL        -0.0613
+     13 Cl2         4.2404   -2.3356   -0.2514 Cl        1 MOL        -0.0613
+     14 H1          1.9165   -1.0225   -1.2000 H         1 MOL         0.1663
+     15 H2         -1.0694    1.7665    3.5111 H         1 MOL         0.0472
+     16 H3         -0.0330    2.0477    2.0776 H         1 MOL         0.0472
+     17 H4          0.6990    1.5749    3.6335 H         1 MOL         0.0472
+     18 H5          5.7047   -1.9749    3.6621 H         1 MOL         0.0472
+     19 H6          4.6040   -0.5625    3.7037 H         1 MOL         0.0472
+     20 H7          5.4466   -0.9975    2.1934 H         1 MOL         0.0472
+     21 H8          2.5449   -1.5440    4.3898 H         1 MOL         0.4367
+@<TRIPOS>BOND
+     1    1    5 ar
+     2    1    6 ar
+     3    2    3 ar
+     4    2    4 ar
+     5    2    9 1
+     6    3    5 ar
+     7    3   10 1
+     8    4    6 ar
+     9    4   11 1
+    10    5   12 1
+    11    6   13 1
+    12    7   10 1
+    13    8   11 1
+    14    1   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
+    21    9   21 1
diff --git a/tripos_mol2/mobley_6714389.mol2 b/tripos_mol2/mobley_6714389.mol2
new file mode 100644
index 00000000..81edb4c9
--- /dev/null
+++ b/tripos_mol2/mobley_6714389.mol2
@@ -0,0 +1,21 @@
+@<TRIPOS>MOLECULE
+methanamine
+    7     6     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6179   -0.7479    0.5044 C.3       1 MOL         0.1531
+      2 N1         -1.8495   -0.9393   -0.2112 N.3       1 MOL        -0.9288
+      3 H1         -0.2695   -1.6996    0.9140 H         1 MOL         0.0252
+      4 H2         -0.7645   -0.0432    1.3274 H         1 MOL         0.0252
+      5 H3          0.1501   -0.3505   -0.1647 H         1 MOL         0.0252
+      6 H4         -2.7184   -0.9540    0.2997 H         1 MOL         0.3501
+      7 H5         -1.8188   -1.2562   -1.1677 H         1 MOL         0.3501
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
+     5    2    6 1
+     6    2    7 1
diff --git a/tripos_mol2/mobley_6727159.mol2 b/tripos_mol2/mobley_6727159.mol2
new file mode 100644
index 00000000..7d33a777
--- /dev/null
+++ b/tripos_mol2/mobley_6727159.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+2-hydroxyethyl nitrate
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1308
+      2 C2         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1247
+      3 N1         -4.5157    0.0156   -0.1583 N.pl3     1 MOL         0.3712
+      4 O1         -4.3691   -0.9827   -0.8645 O.3       1 MOL        -0.1582
+      5 O2         -5.5513    0.5953    0.1768 O.2       1 MOL        -0.1582
+      6 O3         -0.8015    1.7855   -0.0410 O.3       1 MOL        -0.5979
+      7 O4         -3.2827    0.5410    0.3172 O.3       1 MOL        -0.3672
+      8 H1          0.0040   -0.0891    0.1246 H         1 MOL         0.0461
+      9 H2         -0.9377    0.4835    1.5341 H         1 MOL         0.0461
+     10 H3         -2.2509   -1.2251    0.2298 H         1 MOL         0.0733
+     11 H4         -2.1275   -0.1762   -1.2145 H         1 MOL         0.0733
+     12 H5          0.0079    2.1639    0.3380 H         1 MOL         0.4160
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    6 1
+     3    2    7 1
+     4    3    4 1
+     5    3    5 2
+     6    3    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    6   12 1
diff --git a/tripos_mol2/mobley_6733657.mol2 b/tripos_mol2/mobley_6733657.mol2
new file mode 100644
index 00000000..688f724b
--- /dev/null
+++ b/tripos_mol2/mobley_6733657.mol2
@@ -0,0 +1,58 @@
+@<TRIPOS>MOLECULE
+(1R,2S,3S,4R,7S,8R)-1,2,5,6,7,8,9,9-octachlorotricyclo[BLAH.BLAH.BLAH.BLAH]dec-5-ene
+   24    26     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.7876    1.1384   -1.4716 C.2       1 MOL        -0.0447
+      2 C2         -0.2332    0.0436   -2.0063 C.2       1 MOL        -0.0447
+      3 C3         -0.3570   -1.4058    2.5072 C.3       1 MOL        -0.1015
+      4 C4         -1.1745    0.0525    0.6720 C.3       1 MOL        -0.0671
+      5 C5         -0.5128   -1.2530    0.0343 C.3       1 MOL        -0.0671
+      6 C6         -1.2856   -0.2475    2.1798 C.3       1 MOL         0.0547
+      7 C7         -0.2895   -2.2121    1.2200 C.3       1 MOL         0.0547
+      8 C8         -0.3454    1.2078   -0.0095 C.3       1 MOL         0.0891
+      9 C9          0.5886   -0.6354   -0.9099 C.3       1 MOL         0.0891
+     10 C10         1.0954    0.6467   -0.1874 C.3       1 MOL         0.1395
+     11 Cl1        -1.8842    2.2074   -2.1972 Cl        1 MOL        -0.0030
+     12 Cl2        -0.4694   -0.5864   -3.5617 Cl        1 MOL        -0.0030
+     13 Cl3        -1.0741    1.0924    3.3101 Cl        1 MOL        -0.1453
+     14 Cl4         1.1324   -3.2582    1.1846 Cl        1 MOL        -0.1453
+     15 Cl5        -0.4416    2.8164    0.6789 Cl        1 MOL        -0.0573
+     16 Cl6         1.8435   -1.6930   -1.5244 Cl        1 MOL        -0.0573
+     17 Cl7         2.0241    0.3911    1.2994 Cl        1 MOL        -0.0868
+     18 Cl8         2.1710    1.6953   -1.2183 Cl        1 MOL        -0.0868
+     19 H1          0.6234   -1.0795    2.8567 H         1 MOL         0.0818
+     20 H2         -0.7694   -2.0134    3.3228 H         1 MOL         0.0818
+     21 H3         -2.2132    0.1320    0.3139 H         1 MOL         0.0837
+     22 H4         -1.2596   -1.7498   -0.6053 H         1 MOL         0.0837
+     23 H5         -2.3094   -0.6027    2.3565 H         1 MOL         0.0759
+     24 H6         -1.1435   -2.9022    1.2333 H         1 MOL         0.0759
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    8 1
+     3    1   11 1
+     4    2    9 1
+     5    2   12 1
+     6    3    6 1
+     7    3    7 1
+     8    4    5 1
+     9    4    6 1
+    10    4    8 1
+    11    5    7 1
+    12    5    9 1
+    13    6   13 1
+    14    7   14 1
+    15    8   10 1
+    16    8   15 1
+    17    9   10 1
+    18    9   16 1
+    19   10   17 1
+    20   10   18 1
+    21    3   19 1
+    22    3   20 1
+    23    4   21 1
+    24    5   22 1
+    25    6   23 1
+    26    7   24 1
diff --git a/tripos_mol2/mobley_6739648.mol2 b/tripos_mol2/mobley_6739648.mol2
new file mode 100644
index 00000000..eb59d677
--- /dev/null
+++ b/tripos_mol2/mobley_6739648.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+1,4-dioxane
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.1047    0.5471   -1.2847 C.3       1 MOL         0.0915
+      2 C2          0.2264   -0.9151   -1.0354 C.3       1 MOL         0.0915
+      3 C3         -0.2263    0.9151    1.0354 C.3       1 MOL         0.0915
+      4 C4          0.1048   -0.5471    1.2847 C.3       1 MOL         0.0915
+      5 O1          0.3671    1.3411   -0.1935 O.3       1 MOL        -0.4125
+      6 O2         -0.3672   -1.3411    0.1934 O.3       1 MOL        -0.4125
+      7 H1          0.3802    0.9005   -2.1995 H         1 MOL         0.0573
+      8 H2         -1.1857    0.6970   -1.3875 H         1 MOL         0.0573
+      9 H3         -0.1683   -1.5413   -1.8409 H         1 MOL         0.0573
+     10 H4          1.3096   -1.0719   -0.9761 H         1 MOL         0.0573
+     11 H5         -1.3096    1.0719    0.9762 H         1 MOL         0.0573
+     12 H6          0.1684    1.5414    1.8410 H         1 MOL         0.0573
+     13 H7          1.1857   -0.6971    1.3875 H         1 MOL         0.0573
+     14 H8         -0.3801   -0.9005    2.1995 H         1 MOL         0.0573
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    5 1
+     3    2    6 1
+     4    3    4 1
+     5    3    5 1
+     6    4    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    4   14 1
diff --git a/tripos_mol2/mobley_6743808.mol2 b/tripos_mol2/mobley_6743808.mol2
new file mode 100644
index 00000000..358c695e
--- /dev/null
+++ b/tripos_mol2/mobley_6743808.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+3,4-dimethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0896
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.2150
+      3 C3          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1569
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1111
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0420
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1231
+      7 C7          4.0652   -2.2381   -0.1350 C.3       1 MOL        -0.0486
+      8 C8          3.9752   -2.2838    2.7946 C.3       1 MOL        -0.0571
+      9 O1         -0.2888    0.0748    2.6123 O.3       1 MOL        -0.4992
+     10 H1          1.9097   -1.0149   -1.1989 H         1 MOL         0.1331
+     11 H2          0.0027   -0.0013   -0.0059 H         1 MOL         0.1305
+     12 H3          1.7634   -1.0930    3.7626 H         1 MOL         0.1492
+     13 H4          4.8527   -1.4926   -0.2952 H         1 MOL         0.0421
+     14 H5          4.4921   -3.0845    0.4171 H         1 MOL         0.0421
+     15 H6          3.7444   -2.6230   -1.1111 H         1 MOL         0.0421
+     16 H7          3.7574   -3.3443    2.9665 H         1 MOL         0.0464
+     17 H8          4.9372   -2.2045    2.2734 H         1 MOL         0.0464
+     18 H9          4.0971   -1.7898    3.7666 H         1 MOL         0.0464
+     19 H10        -0.9233    0.4448    1.9780 H         1 MOL         0.4180
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    6 ar
+     4    3    5 ar
+     5    3    6 ar
+     6    4    5 ar
+     7    4    7 1
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/tripos_mol2/mobley_676247.mol2 b/tripos_mol2/mobley_676247.mol2
new file mode 100644
index 00000000..bf9ff599
--- /dev/null
+++ b/tripos_mol2/mobley_676247.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+tetrafluoromethane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0000    0.0000    0.0000 C.3       1 MOL         0.8622
+      2 F1          0.9413    0.8517    0.4400 F         1 MOL        -0.2155
+      3 F2          0.4892   -1.2513    0.0080 F         1 MOL        -0.2155
+      4 F3         -0.3559    0.3337   -1.2518 F         1 MOL        -0.2155
+      5 F4         -1.0746    0.0659    0.8038 F         1 MOL        -0.2155
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_6794076.mol2 b/tripos_mol2/mobley_6794076.mol2
new file mode 100644
index 00000000..784dc443
--- /dev/null
+++ b/tripos_mol2/mobley_6794076.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+1-(4-pyridyl)ethanone
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2157
+      2 C2          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2157
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3925
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3925
+      5 C5          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.1238
+      6 C6          2.3223    0.8750    1.0600 C.2       1 MOL         0.5736
+      7 C7          2.4078    0.9192   -0.4382 C.3       1 MOL        -0.1996
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6529
+      9 O1          3.0536    1.6384    1.6946 O.2       1 MOL        -0.5109
+     10 H1         -0.0108   -0.0052   -0.0008 H         1 MOL         0.1504
+     11 H2          2.5483   -0.3695    3.4560 H         1 MOL         0.1504
+     12 H3         -1.5513   -1.6283    1.0929 H         1 MOL         0.0272
+     13 H4          0.8894   -1.9765    4.3899 H         1 MOL         0.0272
+     14 H5          1.7116    1.6343   -0.9043 H         1 MOL         0.0684
+     15 H6          2.2397   -0.0610   -0.9107 H         1 MOL         0.0684
+     16 H7          3.3983    1.2378   -0.8091 H         1 MOL         0.0684
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    8 ar
+     6    4    8 ar
+     7    5    6 1
+     8    6    7 1
+     9    6    9 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
diff --git a/tripos_mol2/mobley_6804509.mol2 b/tripos_mol2/mobley_6804509.mol2
new file mode 100644
index 00000000..ab3d367f
--- /dev/null
+++ b/tripos_mol2/mobley_6804509.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,2,4,5-tetrachlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1087
+      2 C2          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1086
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL         0.0229
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0229
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0229
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0229
+      7 Cl1        -0.4461    0.2591   -0.3868 Cl        1 MOL        -0.0531
+      8 Cl2         4.2304   -2.3241   -0.2829 Cl        1 MOL        -0.0531
+      9 Cl3        -0.5450    0.2094    2.8467 Cl        1 MOL        -0.0531
+     10 Cl4         4.1307   -2.3743    2.9502 Cl        1 MOL        -0.0531
+     11 H1          1.9185   -1.0190   -1.2000 H         1 MOL         0.1692
+     12 H2          1.7665   -1.0950    3.7633 H         1 MOL         0.1692
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    2    6 ar
+     5    3    5 ar
+     6    3    7 1
+     7    4    6 ar
+     8    4    8 1
+     9    5    9 1
+    10    6   10 1
+    11    1   11 1
+    12    2   12 1
diff --git a/mol2files_sybyl/mobley_6812653.mol2 b/tripos_mol2/mobley_6812653.mol2
similarity index 66%
rename from mol2files_sybyl/mobley_6812653.mol2
rename to tripos_mol2/mobley_6812653.mol2
index 3d3d7914..229aa01d 100644
--- a/mol2files_sybyl/mobley_6812653.mol2
+++ b/tripos_mol2/mobley_6812653.mol2
@@ -1,30 +1,30 @@
 @<TRIPOS>MOLECULE
-n_hexane
+hexane
    20    19     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.7259   -0.7465   -0.3392 C.3       1 MOL        -0.0895
-      2 C2         -3.1254   -2.6785   -5.9027 C.3       1 MOL        -0.0895
-      3 C3         -0.8325   -0.7252   -1.8556 C.3       1 MOL        -0.0777
-      4 C4         -3.0189   -2.7003   -4.3862 C.3       1 MOL        -0.0777
-      5 C5         -1.8736   -1.7251   -2.3579 C.3       1 MOL        -0.0759
-      6 C6         -1.9540   -1.7248   -3.8854 C.3       1 MOL        -0.0759
-      7 H1         -1.6824   -0.4861    0.1252 H         1 MOL         0.0313
-      8 H2          0.0236   -0.0237   -0.0016 H         1 MOL         0.0313
-      9 H3         -0.4280   -1.7371    0.0191 H         1 MOL         0.0313
-     10 H4         -3.3972   -1.6810   -6.2628 H         1 MOL         0.0313
-     11 H5         -2.1761   -2.9649   -6.3667 H         1 MOL         0.0313
-     12 H6         -3.8935   -3.3821   -6.2387 H         1 MOL         0.0313
-     13 H7          0.1473   -0.9587   -2.2881 H         1 MOL         0.0372
-     14 H8         -1.0991    0.2864   -2.1832 H         1 MOL         0.0372
-     15 H9         -2.7762   -3.7176   -4.0576 H         1 MOL         0.0372
-     16 H10        -3.9927   -2.4431   -3.9536 H         1 MOL         0.0372
-     17 H11        -2.8557   -1.4750   -1.9383 H         1 MOL         0.0375
-     18 H12        -1.6177   -2.7312   -2.0036 H         1 MOL         0.0375
-     19 H13        -0.9783   -1.9988   -4.3048 H         1 MOL         0.0375
-     20 H14        -2.1860   -0.7135   -4.2409 H         1 MOL         0.0375
+      1 C1         -0.7259   -0.7465   -0.3392 C.3       1 MOL        -0.0920
+      2 C2         -3.1254   -2.6785   -5.9027 C.3       1 MOL        -0.0920
+      3 C3         -0.8325   -0.7252   -1.8556 C.3       1 MOL        -0.0796
+      4 C4         -3.0189   -2.7003   -4.3862 C.3       1 MOL        -0.0796
+      5 C5         -1.8736   -1.7251   -2.3579 C.3       1 MOL        -0.0784
+      6 C6         -1.9540   -1.7248   -3.8854 C.3       1 MOL        -0.0784
+      7 H1         -1.6901   -0.5165    0.1253 H         1 MOL         0.0325
+      8 H2          0.0009   -0.0018    0.0003 H         1 MOL         0.0325
+      9 H3         -0.3980   -1.7283    0.0171 H         1 MOL         0.0325
+     10 H4         -3.3675   -1.6741   -6.2648 H         1 MOL         0.0325
+     11 H5         -2.1852   -2.9940   -6.3665 H         1 MOL         0.0325
+     12 H6         -3.9143   -3.3596   -6.2369 H         1 MOL         0.0325
+     13 H7          0.1473   -0.9587   -2.2881 H         1 MOL         0.0377
+     14 H8         -1.0991    0.2864   -2.1832 H         1 MOL         0.0377
+     15 H9         -2.7762   -3.7176   -4.0576 H         1 MOL         0.0377
+     16 H10        -3.9927   -2.4431   -3.9536 H         1 MOL         0.0377
+     17 H11        -2.8557   -1.4750   -1.9383 H         1 MOL         0.0385
+     18 H12        -1.6177   -2.7312   -2.0036 H         1 MOL         0.0385
+     19 H13        -0.9783   -1.9988   -4.3048 H         1 MOL         0.0385
+     20 H14        -2.1860   -0.7135   -4.2409 H         1 MOL         0.0385
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_6843802.mol2 b/tripos_mol2/mobley_6843802.mol2
new file mode 100644
index 00000000..0f62dbee
--- /dev/null
+++ b/tripos_mol2/mobley_6843802.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+[(1R)-1,2,2-trifluoroethoxy]benzene
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1346
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1133
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1133
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1405
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1405
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0963
+      7 C7          0.4772   -1.1308    4.6639 C.3       1 MOL         0.3182
+      8 C8          0.6002   -1.8291    5.9981 C.3       1 MOL         0.3889
+      9 O1          1.7593   -1.0981    4.0359 O.3       1 MOL        -0.3589
+     10 F1          0.0696    0.1471    4.8896 F         1 MOL        -0.2279
+     11 F2         -0.6006   -1.8278    6.6255 F         1 MOL        -0.2294
+     12 F3          1.4610   -1.1450    6.7929 F         1 MOL        -0.2294
+     13 H1          1.9184   -1.0206   -1.1979 H         1 MOL         0.1372
+     14 H2         -0.0001    0.0001    0.0001 H         1 MOL         0.1370
+     15 H3          3.7605   -2.0773    0.0830 H         1 MOL         0.1370
+     16 H4         -0.0785   -0.0345    2.4737 H         1 MOL         0.1459
+     17 H5          3.6889   -2.1149    2.5584 H         1 MOL         0.1459
+     18 H6         -0.2665   -1.6451    4.0446 H         1 MOL         0.0849
+     19 H7          0.9586   -2.8580    5.9046 H         1 MOL         0.0966
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    9 1
+     8    7    8 1
+     9    7    9 1
+    10    7   10 1
+    11    8   11 1
+    12    8   12 1
+    13    1   13 1
+    14    2   14 1
+    15    3   15 1
+    16    4   16 1
+    17    5   17 1
+    18    7   18 1
+    19    8   19 1
diff --git a/tripos_mol2/mobley_6854178.mol2 b/tripos_mol2/mobley_6854178.mol2
new file mode 100644
index 00000000..10e6807e
--- /dev/null
+++ b/tripos_mol2/mobley_6854178.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+isopropyl formate
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3773    2.8688    2.3074 C.2       1 MOL         0.6375
+      2 C2          1.0765    0.0499    0.1958 C.3       1 MOL        -0.1283
+      3 C3          2.8427    1.0382    1.6976 C.3       1 MOL        -0.1283
+      4 C4          1.3532    0.9191    1.4130 C.3       1 MOL         0.1564
+      5 O1          0.4005    2.4637    3.4590 O.2       1 MOL        -0.5437
+      6 O2          0.8123    2.2184    1.1940 O.3       1 MOL        -0.4523
+      7 H1         -0.0146    3.8539    2.0105 H         1 MOL         0.0727
+      8 H2          1.5701    0.4471   -0.6963 H         1 MOL         0.0528
+      9 H3          1.4331   -0.9713    0.3679 H         1 MOL         0.0528
+     10 H4          0.0011   -0.0220   -0.0013 H         1 MOL         0.0528
+     11 H5          3.3785    1.4589    0.8413 H         1 MOL         0.0528
+     12 H6          3.2667    0.0547    1.9270 H         1 MOL         0.0528
+     13 H7          3.0274    1.6718    2.5721 H         1 MOL         0.0528
+     14 H8          0.8468    0.4961    2.2868 H         1 MOL         0.0690
+@<TRIPOS>BOND
+     1    1    5 2
+     2    1    6 1
+     3    2    4 1
+     4    3    4 1
+     5    4    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
diff --git a/tripos_mol2/mobley_6861308.mol2 b/tripos_mol2/mobley_6861308.mol2
new file mode 100644
index 00000000..52a6a139
--- /dev/null
+++ b/tripos_mol2/mobley_6861308.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+1,1-dimethyl-3-phenyl-urea
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          7.9392   -0.6153   -2.4818 C.ar      1 MOL        -0.1649
+      2 C2          7.6079    0.7225   -2.2669 C.ar      1 MOL        -0.1007
+      3 C3          7.0260   -1.6201   -2.1621 C.ar      1 MOL        -0.1007
+      4 C4          6.3634    1.0555   -1.7321 C.ar      1 MOL        -0.1760
+      5 C5          5.7815   -1.2871   -1.6273 C.ar      1 MOL        -0.1760
+      6 C6          5.4502    0.0507   -1.4123 C.ar      1 MOL         0.0864
+      7 C7          3.1585   -0.4801   -0.4942 C.2       1 MOL         0.7781
+      8 C8          1.2212   -0.7481    1.0842 C.3       1 MOL         0.0820
+      9 C9          2.6166    1.2883    1.2126 C.3       1 MOL         0.0820
+     10 N1          4.1859    0.3893   -0.8691 N.am      1 MOL        -0.4807
+     11 N2          2.3574    0.0034    0.5664 N.am      1 MOL        -0.4837
+     12 O1          2.9347   -1.5651   -1.0353 O.2       1 MOL        -0.6230
+     13 H1          8.9079   -0.8749   -2.8990 H         1 MOL         0.1303
+     14 H2          8.3182    1.5050   -2.5165 H         1 MOL         0.1320
+     15 H3          7.2840   -2.6617   -2.3305 H         1 MOL         0.1320
+     16 H4          6.1161    2.1015   -1.5690 H         1 MOL         0.1507
+     17 H5          5.0778   -2.0787   -1.3820 H         1 MOL         0.1507
+     18 H6          1.5442   -1.4066    1.8948 H         1 MOL         0.0437
+     19 H7          0.7779   -1.3571    0.2916 H         1 MOL         0.0437
+     20 H8          0.4593   -0.0645    1.4685 H         1 MOL         0.0437
+     21 H9          2.0673    2.0834    0.7016 H         1 MOL         0.0437
+     22 H10         3.6845    1.5202    1.1781 H         1 MOL         0.0437
+     23 H11         2.2984    1.2566    2.2581 H         1 MOL         0.0437
+     24 H12         4.0056    1.3793   -0.7370 H         1 MOL         0.3190
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6   10 1
+     8    7   10 am
+     9    7   11 am
+    10    7   12 2
+    11    8   11 1
+    12    9   11 1
+    13    1   13 1
+    14    2   14 1
+    15    3   15 1
+    16    4   16 1
+    17    5   17 1
+    18    8   18 1
+    19    8   19 1
+    20    8   20 1
+    21    9   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
diff --git a/tripos_mol2/mobley_6896128.mol2 b/tripos_mol2/mobley_6896128.mol2
new file mode 100644
index 00000000..d1e2b6fe
--- /dev/null
+++ b/tripos_mol2/mobley_6896128.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+(3S)-3-methylheptane
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6894    1.0466    8.6992 C.3       1 MOL        -0.0915
+      2 C2          3.1983   -2.7139    2.5639 C.3       1 MOL        -0.0920
+      3 C3          3.1924    0.0775    3.8048 C.3       1 MOL        -0.0895
+      4 C4          1.6984    0.0673    8.1206 C.3       1 MOL        -0.0809
+      5 C5          3.2340   -2.4520    4.0632 C.3       1 MOL        -0.0773
+      6 C6          1.5498   -0.0602    6.6032 C.3       1 MOL        -0.0782
+      7 C7          2.5949   -1.0190    6.0236 C.3       1 MOL        -0.0770
+      8 C8          2.5482   -1.1349    4.4840 C.3       1 MOL        -0.0640
+      9 H1         -0.3348    0.7365    8.4686 H         1 MOL         0.0327
+     10 H2          0.7906    1.1175    9.7869 H         1 MOL         0.0327
+     11 H3          0.8455    2.0447    8.2778 H         1 MOL         0.0327
+     12 H4          2.1731   -2.7553    2.1857 H         1 MOL         0.0327
+     13 H5          3.6682   -3.6774    2.3413 H         1 MOL         0.0327
+     14 H6          3.7415   -1.9380    2.0157 H         1 MOL         0.0327
+     15 H7          4.2472    0.1750    4.0779 H         1 MOL         0.0334
+     16 H8          3.1292   -0.0007    2.7143 H         1 MOL         0.0334
+     17 H9          2.7079    1.0103    4.1073 H         1 MOL         0.0334
+     18 H10         2.7107    0.4067    8.3691 H         1 MOL         0.0371
+     19 H11         1.5594   -0.9129    8.5914 H         1 MOL         0.0371
+     20 H12         4.2860   -2.4232    4.3734 H         1 MOL         0.0375
+     21 H13         2.7746   -3.2995    4.5870 H         1 MOL         0.0375
+     22 H14         0.5402   -0.4186    6.3753 H         1 MOL         0.0395
+     23 H15         1.6593    0.9277    6.1399 H         1 MOL         0.0395
+     24 H16         2.4676   -2.0120    6.4736 H         1 MOL         0.0391
+     25 H17         3.5910   -0.6658    6.3206 H         1 MOL         0.0391
+     26 H18         1.4959   -1.1813    4.1743 H         1 MOL         0.0476
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    5 1
+     3    3    8 1
+     4    4    6 1
+     5    5    8 1
+     6    6    7 1
+     7    7    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    3   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
+    22    6   23 1
+    23    7   24 1
+    24    7   25 1
+    25    8   26 1
diff --git a/mol2files_sybyl/mobley_6911232.mol2 b/tripos_mol2/mobley_6911232.mol2
similarity index 54%
rename from mol2files_sybyl/mobley_6911232.mol2
rename to tripos_mol2/mobley_6911232.mol2
index 3304f391..0903cdb3 100644
--- a/mol2files_sybyl/mobley_6911232.mol2
+++ b/tripos_mol2/mobley_6911232.mol2
@@ -1,22 +1,22 @@
 @<TRIPOS>MOLECULE
-methyl_ethyl_ether
+methoxyethane
    12    11     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.0662   -2.6494    2.1722 C.3       1 MOL        -0.1145
-      2 C2          0.1829    0.9026    1.8285 C.3       1 MOL         0.1190
-      3 C3          1.2893   -1.1660    1.9689 C.3       1 MOL         0.1285
-      4 O1          0.0353   -0.4987    2.0141 O.3       1 MOL        -0.4232
-      5 H1          2.0139   -3.1942    2.1424 H         1 MOL         0.0419
-      6 H2          0.5799   -2.8383    3.1349 H         1 MOL         0.0419
-      7 H3          0.4041   -3.0497    1.3973 H         1 MOL         0.0419
-      8 H4          1.1930    1.2045    2.1156 H         1 MOL         0.0304
-      9 H5         -0.5542    1.4314    2.4381 H         1 MOL         0.0304
-     10 H6          0.0195    1.1407    0.7748 H         1 MOL         0.0304
-     11 H7          1.7540   -0.9775    0.9965 H         1 MOL         0.0367
-     12 H8          1.9318   -0.7627    2.7574 H         1 MOL         0.0367
+      1 C1          1.0662   -2.6494    2.1722 C.3       1 MOL        -0.0967
+      2 C2          0.1829    0.9026    1.8285 C.3       1 MOL         0.1157
+      3 C3          1.2893   -1.1660    1.9689 C.3       1 MOL         0.1268
+      4 O1          0.0353   -0.4987    2.0141 O.3       1 MOL        -0.4218
+      5 H1          0.6018   -2.8447    3.1428 H         1 MOL         0.0447
+      6 H2          0.4226   -3.0545    1.3844 H         1 MOL         0.0447
+      7 H3          2.0152   -3.1932    2.1189 H         1 MOL         0.0447
+      8 H4         -0.7985    1.3816    1.8691 H         1 MOL         0.0319
+      9 H5          0.6545    1.0952    0.8616 H         1 MOL         0.0319
+     10 H6          0.8141    1.3022    2.6257 H         1 MOL         0.0319
+     11 H7          1.7540   -0.9775    0.9965 H         1 MOL         0.0232
+     12 H8          1.9318   -0.7627    2.7574 H         1 MOL         0.0232
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_6917738.mol2 b/tripos_mol2/mobley_6917738.mol2
new file mode 100644
index 00000000..500b3313
--- /dev/null
+++ b/tripos_mol2/mobley_6917738.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+2-methoxyethanamine
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5556   -4.0349    1.8945 C.3       1 MOL         0.1165
+      2 C2         -0.2448   -0.4884    0.9480 C.3       1 MOL         0.1561
+      3 C3         -0.3627   -1.9891    0.7542 C.3       1 MOL         0.1223
+      4 N1         -0.1167    0.1741   -0.3701 N.3       1 MOL        -0.9222
+      5 O1         -0.4496   -2.6238    2.0236 O.3       1 MOL        -0.4221
+      6 H1         -0.6202   -4.4885    2.8866 H         1 MOL         0.0329
+      7 H2          0.3182   -4.4197    1.3625 H         1 MOL         0.0329
+      8 H3         -1.4588   -4.2732    1.3279 H         1 MOL         0.0329
+      9 H4         -1.1282   -0.0827    1.4514 H         1 MOL         0.0407
+     10 H5          0.6451   -0.2493    1.5380 H         1 MOL         0.0407
+     11 H6          0.5272   -2.3723    0.2452 H         1 MOL         0.0331
+     12 H7         -1.2496   -2.2509    0.1681 H         1 MOL         0.0331
+     13 H8          0.3305    1.0543   -0.3882 H         1 MOL         0.3515
+     14 H9         -0.6552   -0.1943   -1.1115 H         1 MOL         0.3515
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    3 1
+     3    2    4 1
+     4    3    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
diff --git a/mol2files_sybyl/mobley_6929123.mol2 b/tripos_mol2/mobley_6929123.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_6929123.mol2
rename to tripos_mol2/mobley_6929123.mol2
index 865865fe..5f379bb8 100644
--- a/mol2files_sybyl/mobley_6929123.mol2
+++ b/tripos_mol2/mobley_6929123.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-methyl_chloroacetate
+methyl 2-chloroacetate
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.4126   -1.6000    1.6012 C.2       1 MOL         0.6195
-      2 C2         -0.3568   -0.1352    1.0261 C.3       1 MOL         0.1308
-      3 C3          2.5225   -1.7683    2.6029 C.3       1 MOL        -0.0253
-      4 O1          1.1538   -2.3617    0.6799 O.2       1 MOL        -0.5076
-      5 O2          0.7387   -0.4465    1.8931 O.3       1 MOL        -0.4467
-      6 Cl1         3.4108   -3.2680    2.2839 Cl        1 MOL        -0.1299
-      7 H1         -0.2997   -0.7559    0.1285 H         1 MOL         0.0529
-      8 H2         -0.3179    0.9225    0.7537 H         1 MOL         0.0529
-      9 H3         -1.2937   -0.3405    1.5493 H         1 MOL         0.0529
-     10 H4          2.1068   -1.8290    3.6116 H         1 MOL         0.1003
-     11 H5          3.2249   -0.9350    2.5226 H         1 MOL         0.1003
+      1 C1          1.4126   -1.6000    1.6012 C.2       1 MOL         0.6239
+      2 C2         -0.3568   -0.1352    1.0261 C.3       1 MOL         0.1256
+      3 C3          2.5225   -1.7683    2.6029 C.3       1 MOL        -0.0271
+      4 O1          1.1538   -2.3617    0.6799 O.2       1 MOL        -0.5146
+      5 O2          0.7387   -0.4465    1.8931 O.3       1 MOL        -0.4356
+      6 Cl1         3.4108   -3.2680    2.2839 Cl        1 MOL        -0.1341
+      7 H1         -0.8220    0.8001    1.3468 H         1 MOL         0.0536
+      8 H2         -1.0879   -0.9471    1.0554 H         1 MOL         0.0536
+      9 H3          0.0183   -0.0219    0.0061 H         1 MOL         0.0536
+     10 H4          2.1068   -1.8290    3.6116 H         1 MOL         0.1005
+     11 H5          3.2249   -0.9350    2.5226 H         1 MOL         0.1005
 @<TRIPOS>BOND
      1    1    3 1
      2    1    4 2
diff --git a/tripos_mol2/mobley_6935906.mol2 b/tripos_mol2/mobley_6935906.mol2
new file mode 100644
index 00000000..9c52c5ce
--- /dev/null
+++ b/tripos_mol2/mobley_6935906.mol2
@@ -0,0 +1,75 @@
+@<TRIPOS>MOLECULE
+[(1R)-1,5-dimethyl-1-vinyl-hex-4-enyl] acetate
+   34    33     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.8146    2.1788   -1.2335 C.2       1 MOL        -0.2020
+      2 C2         -2.6757    1.1541   -1.2087 C.2       1 MOL        -0.1566
+      3 C3         -6.3381    1.0648    1.2462 C.2       1 MOL        -0.1741
+      4 C4         -6.6454    2.3129    1.6475 C.2       1 MOL        -0.1191
+      5 C5         -2.3232   -1.5778   -1.7417 C.2       1 MOL         0.6484
+      6 C6         -7.6735    2.6548    2.6886 C.3       1 MOL        -0.0610
+      7 C7         -5.9549    3.5032    1.0375 C.3       1 MOL        -0.0610
+      8 C8         -2.8555   -2.8408   -2.3478 C.3       1 MOL        -0.1625
+      9 C9         -1.5136   -0.2486    0.6041 C.3       1 MOL        -0.1245
+     10 C10        -5.3234    0.6584    0.2133 C.3       1 MOL        -0.0424
+     11 C11        -3.9469    0.4420    0.8514 C.3       1 MOL        -0.1035
+     12 C12        -2.8116    0.0894   -0.1398 C.3       1 MOL         0.2123
+     13 O1         -1.2614   -1.0596   -2.0598 O.2       1 MOL        -0.5404
+     14 O2         -3.2005   -1.1249   -0.8059 O.3       1 MOL        -0.4547
+     15 H1         -1.7869    2.8976   -2.0433 H         1 MOL         0.1153
+     16 H2         -1.1089    2.3153   -0.4206 H         1 MOL         0.1153
+     17 H3         -3.3601    1.0678   -2.0520 H         1 MOL         0.1304
+     18 H4         -6.8812    0.2325    1.6921 H         1 MOL         0.1273
+     19 H5         -7.2090    2.6827    3.6802 H         1 MOL         0.0404
+     20 H6         -8.4640    1.8975    2.7000 H         1 MOL         0.0404
+     21 H7         -8.1418    3.6295    2.5337 H         1 MOL         0.0404
+     22 H8         -6.5106    3.8549    0.1620 H         1 MOL         0.0404
+     23 H9         -5.8722    4.3419    1.7368 H         1 MOL         0.0404
+     24 H10        -4.9418    3.2337    0.7215 H         1 MOL         0.0404
+     25 H11        -2.5029   -3.7034   -1.7770 H         1 MOL         0.0749
+     26 H12        -2.5390   -2.9136   -3.3913 H         1 MOL         0.0749
+     27 H13        -3.9489   -2.8254   -2.3164 H         1 MOL         0.0749
+     28 H14        -1.6920   -1.0240    1.3585 H         1 MOL         0.0508
+     29 H15        -0.7229   -0.6007   -0.0655 H         1 MOL         0.0508
+     30 H16        -1.1367    0.6238    1.1519 H         1 MOL         0.0508
+     31 H17        -5.6766   -0.2716   -0.2470 H         1 MOL         0.0472
+     32 H18        -5.2671    1.3902   -0.5973 H         1 MOL         0.0472
+     33 H19        -4.0151   -0.3511    1.6099 H         1 MOL         0.0695
+     34 H20        -3.6623    1.3417    1.4165 H         1 MOL         0.0695
+@<TRIPOS>BOND
+     1    1    2 2
+     2    2   12 1
+     3    3    4 2
+     4    3   10 1
+     5    4    6 1
+     6    4    7 1
+     7    5    8 1
+     8    5   13 2
+     9    5   14 1
+    10    9   12 1
+    11   10   11 1
+    12   11   12 1
+    13   12   14 1
+    14    1   15 1
+    15    1   16 1
+    16    2   17 1
+    17    3   18 1
+    18    6   19 1
+    19    6   20 1
+    20    6   21 1
+    21    7   22 1
+    22    7   23 1
+    23    7   24 1
+    24    8   25 1
+    25    8   26 1
+    26    8   27 1
+    27    9   28 1
+    28    9   29 1
+    29    9   30 1
+    30   10   31 1
+    31   10   32 1
+    32   11   33 1
+    33   11   34 1
diff --git a/mol2files_sybyl/mobley_6973347.mol2 b/tripos_mol2/mobley_6973347.mol2
similarity index 59%
rename from mol2files_sybyl/mobley_6973347.mol2
rename to tripos_mol2/mobley_6973347.mol2
index 6f8c8fc5..32706fd4 100644
--- a/mol2files_sybyl/mobley_6973347.mol2
+++ b/tripos_mol2/mobley_6973347.mol2
@@ -1,24 +1,24 @@
 @<TRIPOS>MOLECULE
-ethyl_acetate
+ethyl acetate
    14    13     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -2.4436   -0.2296   -0.7731 C.2       1 MOL         0.6293
-      2 C2         -1.6440   -0.2458    0.4943 C.3       1 MOL        -0.1559
-      3 C3         -1.8914    1.8641   -3.7227 C.3       1 MOL        -0.1091
-      4 C4         -2.5898    0.8104   -2.8899 C.3       1 MOL         0.1396
-      5 O1         -3.4150   -0.9444   -0.9795 O.2       1 MOL        -0.5304
-      6 O2         -1.9187    0.6904   -1.6316 O.3       1 MOL        -0.4416
-      7 H1         -1.6904    0.7347    0.9747 H         1 MOL         0.0738
-      8 H2         -0.6086   -0.5196    0.2762 H         1 MOL         0.0738
-      9 H3         -2.0634   -0.9893    1.1783 H         1 MOL         0.0738
-     10 H4         -2.3801    1.9809   -4.6940 H         1 MOL         0.0481
-     11 H5         -1.8958    2.8297   -3.2063 H         1 MOL         0.0481
-     12 H6         -0.8425    1.5948   -3.8851 H         1 MOL         0.0481
-     13 H7         -2.5639   -0.1588   -3.3969 H         1 MOL         0.0513
-     14 H8         -3.6313    1.0923   -2.7085 H         1 MOL         0.0513
+      1 C1         -2.4436   -0.2296   -0.7731 C.2       1 MOL         0.6328
+      2 C2         -1.6440   -0.2458    0.4943 C.3       1 MOL        -0.1504
+      3 C3         -1.8914    1.8641   -3.7227 C.3       1 MOL        -0.1235
+      4 C4         -2.5898    0.8104   -2.8899 C.3       1 MOL         0.1355
+      5 O1         -3.4150   -0.9444   -0.9795 O.2       1 MOL        -0.5431
+      6 O2         -1.9187    0.6904   -1.6316 O.3       1 MOL        -0.4475
+      7 H1         -0.8309   -0.9710    0.4106 H         1 MOL         0.0754
+      8 H2         -2.2928   -0.4899    1.3392 H         1 MOL         0.0754
+      9 H3         -1.2116    0.7448    0.6630 H         1 MOL         0.0754
+     10 H4         -1.9137    2.8357   -3.2213 H         1 MOL         0.0474
+     11 H5         -0.8487    1.5839   -3.9045 H         1 MOL         0.0474
+     12 H6         -2.3704    1.9613   -4.7027 H         1 MOL         0.0474
+     13 H7         -2.5639   -0.1588   -3.3969 H         1 MOL         0.0639
+     14 H8         -3.6313    1.0923   -2.7085 H         1 MOL         0.0639
 @<TRIPOS>BOND
      1    1    2 1
      2    1    5 2
diff --git a/tripos_mol2/mobley_6978427.mol2 b/tripos_mol2/mobley_6978427.mol2
new file mode 100644
index 00000000..b0eccea4
--- /dev/null
+++ b/tripos_mol2/mobley_6978427.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+methyl cyclohexanecarboxylate
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7296   -0.4754   -0.6707 C.2       1 MOL         0.6324
+      2 C2          2.9486   -3.1872   -2.0644 C.3       1 MOL        -0.0780
+      3 C3          2.3702   -2.0527   -2.9021 C.3       1 MOL        -0.0811
+      4 C4          2.5978   -3.0262   -0.5898 C.3       1 MOL        -0.0811
+      5 C5          0.8603   -1.9147   -2.7094 C.3       1 MOL        -0.0702
+      6 C6          1.0887   -2.9170   -0.3777 C.3       1 MOL        -0.0702
+      7 C7          0.4389   -1.8334   -1.2408 C.3       1 MOL        -0.1027
+      8 C8          0.5122    0.8257    1.2899 C.3       1 MOL         0.1253
+      9 O1          1.2743    0.4266   -1.2927 O.2       1 MOL        -0.5394
+     10 O2          0.2960   -0.4208    0.6208 O.3       1 MOL        -0.4456
+     11 H1          2.5626   -4.1465   -2.4306 H         1 MOL         0.0406
+     12 H2          4.0376   -3.2147   -2.1833 H         1 MOL         0.0406
+     13 H3          2.8627   -1.1113   -2.6301 H         1 MOL         0.0478
+     14 H4          2.5895   -2.2283   -3.9615 H         1 MOL         0.0478
+     15 H5          2.9829   -3.8843   -0.0269 H         1 MOL         0.0478
+     16 H6          3.0980   -2.1374   -0.1875 H         1 MOL         0.0478
+     17 H7          0.5073   -1.0336   -3.2590 H         1 MOL         0.0530
+     18 H8          0.3717   -2.7858   -3.1648 H         1 MOL         0.0530
+     19 H9          0.6300   -3.8836   -0.6225 H         1 MOL         0.0530
+     20 H10         0.8872   -2.7313    0.6843 H         1 MOL         0.0530
+     21 H11        -0.6504   -1.9512   -1.1799 H         1 MOL         0.0774
+     22 H12         0.1306    0.7625    2.3119 H         1 MOL         0.0498
+     23 H13         0.0009    1.6249    0.7474 H         1 MOL         0.0498
+     24 H14         1.5844    1.0338    1.3160 H         1 MOL         0.0498
+@<TRIPOS>BOND
+     1    1    7 1
+     2    1    9 2
+     3    1   10 1
+     4    2    3 1
+     5    2    4 1
+     6    3    5 1
+     7    4    6 1
+     8    5    7 1
+     9    6    7 1
+    10    8   10 1
+    11    2   11 1
+    12    2   12 1
+    13    3   13 1
+    14    3   14 1
+    15    4   15 1
+    16    4   16 1
+    17    5   17 1
+    18    5   18 1
+    19    6   19 1
+    20    6   20 1
+    21    7   21 1
+    22    8   22 1
+    23    8   23 1
+    24    8   24 1
diff --git a/tripos_mol2/mobley_6981465.mol2 b/tripos_mol2/mobley_6981465.mol2
new file mode 100644
index 00000000..9401e9c2
--- /dev/null
+++ b/tripos_mol2/mobley_6981465.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+isopropyl acetate
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3746    2.8740    2.3101 C.2       1 MOL         0.6457
+      2 C2         -0.1643    4.2196    1.9295 C.3       1 MOL        -0.1658
+      3 C3          1.0765    0.0499    0.1958 C.3       1 MOL        -0.1115
+      4 C4          2.8427    1.0382    1.6976 C.3       1 MOL        -0.1115
+      5 C5          1.3532    0.9191    1.4130 C.3       1 MOL         0.1679
+      6 O1          0.4075    2.4483    3.4568 O.2       1 MOL        -0.5016
+      7 O2          0.8123    2.2184    1.1940 O.3       1 MOL        -0.4810
+      8 H1          0.6367    4.9623    1.9606 H         1 MOL         0.0741
+      9 H2         -0.9757    4.4991    2.6062 H         1 MOL         0.0741
+     10 H3         -0.5606    4.1766    0.9108 H         1 MOL         0.0741
+     11 H4          1.5701    0.4471   -0.6963 H         1 MOL         0.0493
+     12 H5          1.4331   -0.9713    0.3679 H         1 MOL         0.0493
+     13 H6          0.0011   -0.0220   -0.0013 H         1 MOL         0.0493
+     14 H7          3.3785    1.4589    0.8413 H         1 MOL         0.0493
+     15 H8          3.2667    0.0547    1.9270 H         1 MOL         0.0493
+     16 H9          3.0274    1.6718    2.5721 H         1 MOL         0.0493
+     17 H10         0.8468    0.4961    2.2868 H         1 MOL         0.0399
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    6 2
+     3    1    7 1
+     4    3    5 1
+     5    4    5 1
+     6    5    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
diff --git a/tripos_mol2/mobley_6988468.mol2 b/tripos_mol2/mobley_6988468.mol2
new file mode 100644
index 00000000..52808c79
--- /dev/null
+++ b/tripos_mol2/mobley_6988468.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+2-ethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0922
+      2 C2          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2528
+      3 C3          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2458
+      4 C4         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3988
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4117
+      6 C6          1.7636   -3.4365    4.6575 C.3       1 MOL        -0.0904
+      7 C7          0.9810   -2.1301    4.7574 C.3       1 MOL        -0.1321
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6669
+      9 H1          2.0859    0.6359    1.2097 H         1 MOL         0.1361
+     10 H2          0.0002   -0.0003   -0.0003 H         1 MOL         0.1424
+     11 H3          2.5545   -0.3569    3.4396 H         1 MOL         0.1420
+     12 H4         -1.5509   -1.6291    1.0922 H         1 MOL         0.0209
+     13 H5          1.2429   -4.1590    4.0200 H         1 MOL         0.0388
+     14 H6          1.8915   -3.8875    5.6466 H         1 MOL         0.0388
+     15 H7          2.7581   -3.2673    4.2307 H         1 MOL         0.0388
+     16 H8          1.5317   -1.4286    5.4040 H         1 MOL         0.0560
+     17 H9          0.0283   -2.3194    5.2772 H         1 MOL         0.0560
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    8 ar
+     6    5    7 1
+     7    5    8 ar
+     8    6    7 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    6   13 1
+    14    6   14 1
+    15    6   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/tripos_mol2/mobley_7009711.mol2 b/tripos_mol2/mobley_7009711.mol2
new file mode 100644
index 00000000..d0fe43c3
--- /dev/null
+++ b/tripos_mol2/mobley_7009711.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+3,5-dimethylphenol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1662
+      2 C2          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1918
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1918
+      4 C4          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0381
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0381
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1311
+      7 C7         -0.3008    0.1719   -0.2102 C.3       1 MOL        -0.0566
+      8 C8          4.0740   -2.2445   -0.1114 C.3       1 MOL        -0.0566
+      9 O1          1.7578   -1.0997    4.0361 O.3       1 MOL        -0.4993
+     10 H1          1.9188   -1.0197   -1.1994 H         1 MOL         0.1341
+     11 H2         -0.0762   -0.0392    2.4830 H         1 MOL         0.1401
+     12 H3          3.6839   -2.1158    2.5664 H         1 MOL         0.1401
+     13 H4         -1.0807   -0.5656   -0.4362 H         1 MOL         0.0458
+     14 H5         -0.7555    0.9978    0.3521 H         1 MOL         0.0458
+     15 H6          0.0633    0.5943   -1.1559 H         1 MOL         0.0458
+     16 H7          4.8662   -1.5019   -0.2672 H         1 MOL         0.0458
+     17 H8          4.4936   -3.0872    0.4535 H         1 MOL         0.0458
+     18 H9          3.7693   -2.6386   -1.0897 H         1 MOL         0.0458
+     19 H10         0.9506   -0.6650    4.3543 H         1 MOL         0.4183
+@<TRIPOS>BOND
+     1    1    4 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    6 ar
+     5    3    5 ar
+     6    3    6 ar
+     7    4    7 1
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
+    19    9   19 1
diff --git a/tripos_mol2/mobley_7010316.mol2 b/tripos_mol2/mobley_7010316.mol2
new file mode 100644
index 00000000..e7961a02
--- /dev/null
+++ b/tripos_mol2/mobley_7010316.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+cyclohexanol
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8595   -0.5761   -0.3646 C.3       1 MOL        -0.0781
+      2 C2          1.9981   -0.4824    0.6484 C.3       1 MOL        -0.0748
+      3 C3          1.2772   -0.0492   -1.7356 C.3       1 MOL        -0.0748
+      4 C4          2.5549    0.9347    0.7374 C.3       1 MOL        -0.0926
+      5 C5          1.8340    1.3679   -1.6464 C.3       1 MOL        -0.0926
+      6 C6          2.9750    1.4610   -0.6344 C.3       1 MOL         0.1425
+      7 O1          3.4005    2.8144   -0.5171 O.3       1 MOL        -0.6008
+      8 H1          0.5301   -1.6173   -0.4541 H         1 MOL         0.0415
+      9 H2          0.0000   -0.0000    0.0001 H         1 MOL         0.0415
+     10 H3          1.6426   -0.8026    1.6343 H         1 MOL         0.0403
+     11 H4          2.8009   -1.1715    0.3584 H         1 MOL         0.0403
+     12 H5          2.0377   -0.7130   -2.1648 H         1 MOL         0.0403
+     13 H6          0.4174   -0.0658   -2.4146 H         1 MOL         0.0403
+     14 H7          1.8026    1.6035    1.1761 H         1 MOL         0.0501
+     15 H8          3.4104    0.9619    1.4230 H         1 MOL         0.0501
+     16 H9          2.1833    1.6969   -2.6326 H         1 MOL         0.0501
+     17 H10         1.0345    2.0666   -1.3668 H         1 MOL         0.0501
+     18 H11         3.8350    0.8745   -0.9984 H         1 MOL         0.0298
+     19 H12         4.1510    2.8174    0.0978 H         1 MOL         0.3970
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    6    7 1
+     8    1    8 1
+     9    1    9 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    3   13 1
+    14    4   14 1
+    15    4   15 1
+    16    5   16 1
+    17    5   17 1
+    18    6   18 1
+    19    7   19 1
diff --git a/tripos_mol2/mobley_7015518.mol2 b/tripos_mol2/mobley_7015518.mol2
new file mode 100644
index 00000000..ed33d5e3
--- /dev/null
+++ b/tripos_mol2/mobley_7015518.mol2
@@ -0,0 +1,25 @@
+@<TRIPOS>MOLECULE
+methoxymethane
+    9     8     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6104   -0.5152    0.7482 C.3       1 MOL         0.1138
+      2 C2          1.2893   -1.1660    1.9689 C.3       1 MOL         0.1138
+      3 O1          0.0353   -0.4987    2.0141 O.3       1 MOL        -0.4198
+      4 H1         -1.5686    0.0052    0.8203 H         1 MOL         0.0320
+      5 H2         -0.7682   -1.5494    0.4320 H         1 MOL         0.0320
+      6 H3          0.0241   -0.0060    0.0189 H         1 MOL         0.0320
+      7 H4          1.7559   -1.1337    2.9566 H         1 MOL         0.0320
+      8 H5          1.9352   -0.6803    1.2331 H         1 MOL         0.0320
+      9 H6          1.1279   -2.2068    1.6786 H         1 MOL         0.0320
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    1    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
+     8    2    9 1
diff --git a/tripos_mol2/mobley_7017274.mol2 b/tripos_mol2/mobley_7017274.mol2
new file mode 100644
index 00000000..acf049ad
--- /dev/null
+++ b/tripos_mol2/mobley_7017274.mol2
@@ -0,0 +1,58 @@
+@<TRIPOS>MOLECULE
+phenanthrene
+   24    26     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -6.1104   -1.6946   -5.2170 C.ar      1 MOL        -0.1267
+      2 C2         -0.7996   -0.2600   -0.6868 C.ar      1 MOL        -0.1266
+      3 C3         -5.3789   -2.7590   -4.7133 C.ar      1 MOL        -0.1282
+      4 C4         -1.0390   -1.5865   -1.0103 C.ar      1 MOL        -0.1282
+      5 C5         -5.7907   -0.3971   -4.8293 C.ar      1 MOL        -0.1186
+      6 C6         -1.5914    0.7372   -1.2478 C.ar      1 MOL        -0.1186
+      7 C7         -4.3284   -2.5248   -3.8220 C.ar      1 MOL        -0.1179
+      8 C8         -2.0700   -1.9147   -1.8948 C.ar      1 MOL        -0.1179
+      9 C9         -4.4437    1.1681   -3.5665 C.ar      1 MOL        -0.1172
+     10 C10        -3.4069    1.4481   -2.6824 C.ar      1 MOL        -0.1172
+     11 C11        -4.7367   -0.1476   -3.9338 C.ar      1 MOL        -0.0367
+     12 C12        -2.6316    0.4210   -2.1384 C.ar      1 MOL        -0.0367
+     13 C13        -3.9715   -1.2186   -3.4026 C.ar      1 MOL        -0.0178
+     14 C14        -2.8985   -0.9287   -2.4872 C.ar      1 MOL        -0.0178
+     15 H1         -6.9275   -1.8711   -5.9098 H         1 MOL         0.1344
+     16 H2          0.0003    0.0003   -0.0005 H         1 MOL         0.1344
+     17 H3         -5.6211   -3.7754   -5.0101 H         1 MOL         0.1314
+     18 H4         -0.4264   -2.3719   -0.5774 H         1 MOL         0.1314
+     19 H5         -6.3771    0.4249   -5.2360 H         1 MOL         0.1322
+     20 H6         -1.3874    1.7728   -0.9810 H         1 MOL         0.1322
+     21 H7         -3.7904   -3.3974   -3.4607 H         1 MOL         0.1318
+     22 H8         -2.2108   -2.9706   -2.1110 H         1 MOL         0.1318
+     23 H9         -5.0225    1.9986   -3.9661 H         1 MOL         0.1330
+     24 H10        -3.2124    2.4877   -2.4244 H         1 MOL         0.1330
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5   11 ar
+     8    6   12 ar
+     9    7   13 ar
+    10    8   14 ar
+    11    9   10 ar
+    12    9   11 ar
+    13   10   12 ar
+    14   11   13 ar
+    15   12   14 ar
+    16   13   14 ar
+    17    1   15 1
+    18    2   16 1
+    19    3   17 1
+    20    4   18 1
+    21    5   19 1
+    22    6   20 1
+    23    7   21 1
+    24    8   22 1
+    25    9   23 1
+    26   10   24 1
diff --git a/tripos_mol2/mobley_7039935.mol2 b/tripos_mol2/mobley_7039935.mol2
new file mode 100644
index 00000000..cfc572cb
--- /dev/null
+++ b/tripos_mol2/mobley_7039935.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+naphthalen-1-ol
+   19    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1145
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1418
+      3 C3          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.0887
+      4 C4         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1302
+      5 C5          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.0912
+      6 C6          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1536
+      7 C7          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.2299
+      8 C8          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0097
+      9 C9          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0541
+     10 C10         3.4207   -2.9899   -0.7267 C.ar      1 MOL         0.1434
+     11 O1          4.2871   -2.0364   -1.1801 O.3       1 MOL        -0.4986
+     12 H1         -1.5073   -1.7925    0.8098 H         1 MOL         0.1320
+     13 H2         -0.0002   -0.0000    0.0000 H         1 MOL         0.1337
+     14 H3          3.3726   -6.3442   -0.1817 H         1 MOL         0.1328
+     15 H4         -0.7269   -4.1249    0.9038 H         1 MOL         0.1331
+     16 H5          2.2840   -0.5265   -0.7166 H         1 MOL         0.1482
+     17 H6          1.0800   -5.8101    0.5368 H         1 MOL         0.1340
+     18 H7          4.8792   -4.5596   -0.9901 H         1 MOL         0.1339
+     19 H8          5.1352   -2.4429   -1.4130 H         1 MOL         0.4211
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6    8 ar
+     9    7   10 ar
+    10    8    9 ar
+    11    9   10 ar
+    12   10   11 1
+    13    1   12 1
+    14    2   13 1
+    15    3   14 1
+    16    4   15 1
+    17    5   16 1
+    18    6   17 1
+    19    7   18 1
+    20   11   19 1
diff --git a/tripos_mol2/mobley_7047032.mol2 b/tripos_mol2/mobley_7047032.mol2
new file mode 100644
index 00000000..c94da213
--- /dev/null
+++ b/tripos_mol2/mobley_7047032.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+2-chloro-2-methyl-propane
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.7749    0.2118   -0.7456 C.3       1 MOL        -0.0987
+      2 C2         -0.8097    1.6428   -2.0696 C.3       1 MOL        -0.0987
+      3 C3          1.6695    1.8600   -2.4175 C.3       1 MOL        -0.0987
+      4 C4          0.5635    1.5787   -1.3987 C.3       1 MOL         0.0824
+      5 Cl1         0.6327    2.8393   -0.1192 Cl        1 MOL        -0.2204
+      6 H1          1.7551    0.1473   -0.2591 H         1 MOL         0.0482
+      7 H2          0.0105    0.0078    0.0129 H         1 MOL         0.0482
+      8 H3          0.7226   -0.5901   -1.4905 H         1 MOL         0.0482
+      9 H4         -0.9788    2.6166   -2.5436 H         1 MOL         0.0482
+     10 H5         -0.9151    0.8719   -2.8415 H         1 MOL         0.0482
+     11 H6         -1.6108    1.4885   -1.3379 H         1 MOL         0.0482
+     12 H7          1.5341    2.8365   -2.8961 H         1 MOL         0.0482
+     13 H8          1.6895    1.1002   -3.2070 H         1 MOL         0.0482
+     14 H9          2.6542    1.8619   -1.9363 H         1 MOL         0.0482
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
diff --git a/tripos_mol2/mobley_7066554.mol2 b/tripos_mol2/mobley_7066554.mol2
new file mode 100644
index 00000000..97d4232f
--- /dev/null
+++ b/tripos_mol2/mobley_7066554.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+4-chlorophenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1782
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1782
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0872
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0872
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.1256
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0199
+      7 O1          3.9732   -2.1909   -0.0488 O.3       1 MOL        -0.4942
+      8 Cl1        -0.5675    0.2219    2.7861 Cl        1 MOL        -0.0954
+      9 H1          1.9120   -1.0168   -1.1983 H         1 MOL         0.1471
+     10 H2          3.6819   -2.1140    2.5689 H         1 MOL         0.1471
+     11 H3          0.0057   -0.0039   -0.0133 H         1 MOL         0.1496
+     12 H4          1.7791   -1.1032    3.7623 H         1 MOL         0.1496
+     13 H5          3.8591   -2.0976   -1.0081 H         1 MOL         0.4211
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
diff --git a/tripos_mol2/mobley_7099614.mol2 b/tripos_mol2/mobley_7099614.mol2
new file mode 100644
index 00000000..949eb984
--- /dev/null
+++ b/tripos_mol2/mobley_7099614.mol2
@@ -0,0 +1,25 @@
+@<TRIPOS>MOLECULE
+3-chloroprop-1-ene
+    9     8     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.3495    1.3198    0.4079 C.2       1 MOL        -0.1964
+      2 C2         -0.3587   -0.0178    0.4246 C.2       1 MOL        -0.1826
+      3 C3          0.3237   -0.8666   -0.5954 C.3       1 MOL         0.0682
+      4 Cl1         1.5185   -1.9185    0.1927 Cl        1 MOL        -0.1934
+      5 H1         -0.8716    1.8824    1.1742 H         1 MOL         0.1162
+      6 H2          0.1752    1.8742   -0.3623 H         1 MOL         0.1162
+      7 H3         -0.9069   -0.5227    1.2161 H         1 MOL         0.1339
+      8 H4         -0.4050   -1.5045   -1.1039 H         1 MOL         0.0690
+      9 H5          0.8482   -0.2723   -1.3497 H         1 MOL         0.0690
+@<TRIPOS>BOND
+     1    1    2 2
+     2    2    3 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    3    8 1
+     8    3    9 1
diff --git a/tripos_mol2/mobley_7106722.mol2 b/tripos_mol2/mobley_7106722.mol2
new file mode 100644
index 00000000..a6bab12c
--- /dev/null
+++ b/tripos_mol2/mobley_7106722.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+2-methylpentane
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8222   -0.2572   -0.6038 C.3       1 MOL        -0.0923
+      2 C2          2.2230    2.3984   -3.8121 C.3       1 MOL        -0.0906
+      3 C3          0.8472    4.2720   -2.8863 C.3       1 MOL        -0.0906
+      4 C4          0.8430    0.4612   -1.9447 C.3       1 MOL        -0.0811
+      5 C5          0.8300    1.9809   -1.7632 C.3       1 MOL        -0.0736
+      6 C6          0.9223    2.7580   -3.0895 C.3       1 MOL        -0.0665
+      7 H1         -0.0619    0.0224   -0.0220 H         1 MOL         0.0321
+      8 H2          0.8147   -1.3432   -0.7412 H         1 MOL         0.0321
+      9 H3          1.7096    0.0054   -0.0195 H         1 MOL         0.0321
+     10 H4          3.0935    2.6799   -3.2102 H         1 MOL         0.0329
+     11 H5          2.2969    2.9119   -4.7769 H         1 MOL         0.0329
+     12 H6          2.2811    1.3204   -3.9964 H         1 MOL         0.0329
+     13 H7          1.6629    4.6278   -2.2478 H         1 MOL         0.0329
+     14 H8          0.9162    4.7962   -3.8457 H         1 MOL         0.0329
+     15 H9         -0.1006    4.5660   -2.4256 H         1 MOL         0.0329
+     16 H10         1.7384    0.1594   -2.5000 H         1 MOL         0.0387
+     17 H11        -0.0273    0.1387   -2.5258 H         1 MOL         0.0387
+     18 H12        -0.0790    2.2753   -1.2230 H         1 MOL         0.0391
+     19 H13         1.6784    2.2658   -1.1276 H         1 MOL         0.0391
+     20 H14         0.0863    2.4562   -3.7332 H         1 MOL         0.0457
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    6 1
+     3    3    6 1
+     4    4    5 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
diff --git a/tripos_mol2/mobley_7142697.mol2 b/tripos_mol2/mobley_7142697.mol2
new file mode 100644
index 00000000..a188a772
--- /dev/null
+++ b/tripos_mol2/mobley_7142697.mol2
@@ -0,0 +1,45 @@
+@<TRIPOS>MOLECULE
+pentan-1-amine
+   19    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0052   -0.6723    0.8990 C.3       1 MOL        -0.0926
+      2 C2          1.2685   -0.4528    1.6997 C.3       1 MOL        -0.0801
+      3 C3          2.5112   -0.8072    0.8834 C.3       1 MOL        -0.0772
+      4 C4          3.7878   -0.6173    1.7026 C.3       1 MOL        -0.0841
+      5 C5          5.0290   -0.9341    0.8770 C.3       1 MOL         0.1626
+      6 N1          6.2327   -0.7504    1.6409 N.3       1 MOL        -0.9201
+      7 H1          0.0117   -0.0681   -0.0135 H         1 MOL         0.0328
+      8 H2         -0.1103   -1.7226    0.6090 H         1 MOL         0.0328
+      9 H3         -0.8878   -0.3858    1.4797 H         1 MOL         0.0328
+     10 H4          1.2322   -1.0655    2.6080 H         1 MOL         0.0394
+     11 H5          1.3177    0.5954    2.0170 H         1 MOL         0.0394
+     12 H6          2.5534   -0.1776   -0.0138 H         1 MOL         0.0396
+     13 H7          2.4435   -1.8482    0.5444 H         1 MOL         0.0396
+     14 H8          3.7607   -1.2638    2.5887 H         1 MOL         0.0455
+     15 H9          3.8430    0.4152    2.0697 H         1 MOL         0.0455
+     16 H10         5.0958   -0.2813    0.0011 H         1 MOL         0.0238
+     17 H11         5.0143   -1.9738    0.5347 H         1 MOL         0.0238
+     18 H12         6.2945    0.0239    2.2832 H         1 MOL         0.3482
+     19 H13         7.0618   -1.2625    1.3831 H         1 MOL         0.3482
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    5   17 1
+    17    6   18 1
+    18    6   19 1
diff --git a/tripos_mol2/mobley_7150646.mol2 b/tripos_mol2/mobley_7150646.mol2
new file mode 100644
index 00000000..d36933fe
--- /dev/null
+++ b/tripos_mol2/mobley_7150646.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,4-dibromobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1044
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1043
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1043
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1043
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0169
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0169
+      7 Br1         4.3828   -2.4071   -0.3042 Br        1 MOL        -0.0785
+      8 Br2        -0.6976    0.2928    2.8674 Br        1 MOL        -0.0785
+      9 H1          1.9036   -1.0119   -1.1988 H         1 MOL         0.1521
+     10 H2          0.0074   -0.0036   -0.0148 H         1 MOL         0.1521
+     11 H3          3.6775   -2.1113    2.5780 H         1 MOL         0.1521
+     12 H4          1.7810   -1.1033    3.7621 H         1 MOL         0.1521
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    5 ar
+     3    2    6 ar
+     4    3    4 ar
+     5    3    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
diff --git a/tripos_mol2/mobley_7157427.mol2 b/tripos_mol2/mobley_7157427.mol2
new file mode 100644
index 00000000..72341632
--- /dev/null
+++ b/tripos_mol2/mobley_7157427.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+1-chloroheptane
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -3.6198    0.6183    0.4868 C.3       1 MOL        -0.0926
+      2 C2         -2.1408    0.7423    0.8161 C.3       1 MOL        -0.0798
+      3 C3         -1.2698    0.1231   -0.2770 C.3       1 MOL        -0.0787
+      4 C4          0.2167    0.2192    0.0740 C.3       1 MOL        -0.0780
+      5 C5          1.0874   -0.3672   -1.0397 C.3       1 MOL        -0.0799
+      6 C6          2.5870   -0.3083   -0.7339 C.3       1 MOL        -0.0921
+      7 C7          3.4469   -0.9181   -1.8337 C.3       1 MOL         0.0391
+      8 Cl1         5.1686   -0.8368   -1.3881 Cl        1 MOL        -0.2004
+      9 H1         -3.8379    1.1064   -0.4683 H         1 MOL         0.0333
+     10 H2         -3.9172   -0.4321    0.4073 H         1 MOL         0.0333
+     11 H3         -4.2345    1.0920    1.2588 H         1 MOL         0.0333
+     12 H4         -1.9432    0.2482    1.7744 H         1 MOL         0.0391
+     13 H5         -1.8873    1.8017    0.9388 H         1 MOL         0.0391
+     14 H6         -1.4570    0.6347   -1.2290 H         1 MOL         0.0394
+     15 H7         -1.5467   -0.9293   -0.4156 H         1 MOL         0.0394
+     16 H8          0.3977   -0.3150    1.0134 H         1 MOL         0.0415
+     17 H9          0.4877    1.2691    0.2385 H         1 MOL         0.0415
+     18 H10         0.9058    0.1904   -1.9671 H         1 MOL         0.0415
+     19 H11         0.7924   -1.4058   -1.2331 H         1 MOL         0.0415
+     20 H12         2.8643    0.7450   -0.5983 H         1 MOL         0.0563
+     21 H13         2.7855   -0.8120    0.2203 H         1 MOL         0.0563
+     22 H14         3.2069   -1.9719   -1.9968 H         1 MOL         0.0635
+     23 H15         3.3230   -0.3791   -2.7775 H         1 MOL         0.0635
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    7    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
+    20    6   21 1
+    21    7   22 1
+    22    7   23 1
diff --git a/tripos_mol2/mobley_7176248.mol2 b/tripos_mol2/mobley_7176248.mol2
new file mode 100644
index 00000000..faa6dafb
--- /dev/null
+++ b/tripos_mol2/mobley_7176248.mol2
@@ -0,0 +1,86 @@
+@<TRIPOS>MOLECULE
+2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
+   39    39     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.6698   -2.1858   -2.7602 C.ar      1 MOL        -0.0162
+      2 C2          2.3014   -2.6565   -2.8374 C.ar      1 MOL        -0.0162
+      3 C3          3.6219   -3.1050   -2.8095 C.ar      1 MOL        -0.1735
+      4 C4          3.0768   -0.3694   -2.7666 C.ar      1 MOL         0.2988
+      5 C5          4.3973   -0.8179   -2.7387 C.ar      1 MOL        -0.1755
+      6 C6          2.0288   -1.2886   -2.8160 C.ar      1 MOL        -0.1755
+      7 C7          1.0403    3.1267   -0.1085 C.3       1 MOL        -0.0914
+      8 C8          3.6474    3.6439   -5.4083 C.3       1 MOL        -0.0914
+      9 C9          1.2347    2.3505   -1.4033 C.3       1 MOL        -0.1088
+     10 C10         3.7494    2.8579   -4.1089 C.3       1 MOL        -0.1088
+     11 C11         2.6189    1.7221   -1.5111 C.3       1 MOL         0.2373
+     12 C12         2.7100    1.7478   -4.0090 C.3       1 MOL         0.2373
+     13 C13         3.9131   -4.5676   -2.8333 C.3       1 MOL         0.6947
+     14 N1          2.8015    1.0088   -2.7448 N.pl3     1 MOL        -0.7869
+     15 N2          5.4868    0.0968   -2.6874 N.pl3     1 MOL         0.3198
+     16 N3          0.6714   -0.8610   -2.8458 N.pl3     1 MOL         0.3198
+     17 O1          5.9808    0.5093   -3.7625 O.3       1 MOL        -0.1785
+     18 O2          0.0637   -0.7026   -1.7614 O.3       1 MOL        -0.1785
+     19 O3          5.9181    0.4611   -1.5687 O.2       1 MOL        -0.1785
+     20 O4          0.1263   -0.6563   -3.9553 O.2       1 MOL        -0.1785
+     21 F1          5.2469   -4.8608   -2.8025 F         1 MOL        -0.2245
+     22 F2          3.3743   -5.2495   -1.7796 F         1 MOL        -0.2245
+     23 F3          3.4293   -5.1811   -3.9524 F         1 MOL        -0.2245
+     24 H1          5.6980   -2.5410   -2.7398 H         1 MOL         0.1831
+     25 H2          1.4884   -3.3785   -2.8752 H         1 MOL         0.1831
+     26 H3          1.1766    2.4775    0.7622 H         1 MOL         0.0380
+     27 H4          1.7716    3.9387   -0.0428 H         1 MOL         0.0380
+     28 H5          0.0412    3.5701   -0.0552 H         1 MOL         0.0380
+     29 H6          3.7806    2.9883   -6.2748 H         1 MOL         0.0380
+     30 H7          2.6618    4.1137   -5.4879 H         1 MOL         0.0380
+     31 H8          4.4012    4.4358   -5.4559 H         1 MOL         0.0380
+     32 H9          1.0900    3.0350   -2.2472 H         1 MOL         0.0545
+     33 H10         0.4626    1.5755   -1.4780 H         1 MOL         0.0545
+     34 H11         3.6108    3.5492   -3.2696 H         1 MOL         0.0545
+     35 H12         4.7584    2.4380   -4.0202 H         1 MOL         0.0545
+     36 H13         3.3874    2.5006   -1.4750 H         1 MOL         0.0530
+     37 H14         2.8031    1.0231   -0.6892 H         1 MOL         0.0530
+     38 H15         1.7025    2.1725   -4.0590 H         1 MOL         0.0530
+     39 H16         2.8174    1.0281   -4.8266 H         1 MOL         0.0530
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    3 ar
+     4    2    6 ar
+     5    3   13 1
+     6    4    5 ar
+     7    4    6 ar
+     8    4   14 1
+     9    5   15 1
+    10    6   16 1
+    11    7    9 1
+    12    8   10 1
+    13    9   11 1
+    14   10   12 1
+    15   11   14 1
+    16   12   14 1
+    17   13   21 1
+    18   13   22 1
+    19   13   23 1
+    20   15   17 1
+    21   15   19 2
+    22   16   18 1
+    23   16   20 2
+    24    1   24 1
+    25    2   25 1
+    26    7   26 1
+    27    7   27 1
+    28    7   28 1
+    29    8   29 1
+    30    8   30 1
+    31    8   31 1
+    32    9   32 1
+    33    9   33 1
+    34   10   34 1
+    35   10   35 1
+    36   11   36 1
+    37   11   37 1
+    38   12   38 1
+    39   12   39 1
diff --git a/tripos_mol2/mobley_7176290.mol2 b/tripos_mol2/mobley_7176290.mol2
new file mode 100644
index 00000000..7532bea6
--- /dev/null
+++ b/tripos_mol2/mobley_7176290.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+3-nitrophenol
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1060
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1042
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1156
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1599
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1351
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1196
+      7 N1         -0.3346    0.0991    2.6406 N.pl3     1 MOL         0.3120
+      8 O1         -1.2561    0.6281    1.9732 O.3       1 MOL        -0.2049
+      9 O2         -0.3536    0.0692    3.8948 O.2       1 MOL        -0.2049
+     10 O3          3.8893   -2.2323    2.7047 O.3       1 MOL        -0.4894
+     11 H1          1.9188   -1.0194   -1.1979 H         1 MOL         0.1535
+     12 H2          0.0055   -0.0029   -0.0128 H         1 MOL         0.1719
+     13 H3          3.7585   -2.0761    0.0781 H         1 MOL         0.1628
+     14 H4          1.7735   -1.0980    3.7629 H         1 MOL         0.1722
+     15 H5          3.7171   -2.1678    3.6576 H         1 MOL         0.4282
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   10 1
+     9    7    8 1
+    10    7    9 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15   10   15 1
diff --git a/mol2files_sybyl/mobley_718988.mol2 b/tripos_mol2/mobley_718988.mol2
similarity index 73%
rename from mol2files_sybyl/mobley_718988.mol2
rename to tripos_mol2/mobley_718988.mol2
index 2c8799fb..be6fe858 100644
--- a/mol2files_sybyl/mobley_718988.mol2
+++ b/tripos_mol2/mobley_718988.mol2
@@ -1,35 +1,35 @@
 @<TRIPOS>MOLECULE
-n_heptylamine
+heptan-1-amine
    25    24     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.6451   -0.7072    0.1067 C.3       1 MOL        -0.0898
-      2 C2          0.1466   -2.0967   -0.2574 C.3       1 MOL        -0.0779
-      3 C3         -0.2982   -2.1672   -1.7189 C.3       1 MOL        -0.0765
-      4 C4         -0.8290   -3.5588   -2.0696 C.3       1 MOL        -0.0768
-      5 C5         -1.3010   -3.6830   -3.5212 C.3       1 MOL        -0.0754
-      6 C6         -1.7630   -5.0943   -3.8931 C.3       1 MOL        -0.1204
-      7 C7         -2.2538   -5.1485   -5.3398 C.3       1 MOL         0.1521
-      8 N1         -2.6813   -6.5006   -5.6792 N.3       1 MOL        -0.9048
-      9 H1          1.5038   -0.4244   -0.5108 H         1 MOL         0.0318
-     10 H2         -0.1411    0.0414   -0.0344 H         1 MOL         0.0318
-     11 H3          0.9569   -0.6790    1.1555 H         1 MOL         0.0318
-     12 H4          0.9464   -2.8239   -0.0754 H         1 MOL         0.0376
-     13 H5         -0.6899   -2.3624    0.3995 H         1 MOL         0.0376
-     14 H6          0.5474   -1.9204   -2.3721 H         1 MOL         0.0381
-     15 H7         -1.0745   -1.4137   -1.8928 H         1 MOL         0.0381
-     16 H8         -0.0338   -4.2967   -1.9055 H         1 MOL         0.0392
-     17 H9         -1.6498   -3.8242   -1.3921 H         1 MOL         0.0392
-     18 H10        -2.1107   -2.9670   -3.7071 H         1 MOL         0.0382
-     19 H11        -0.4688   -3.3951   -4.1759 H         1 MOL         0.0382
-     20 H12        -0.9330   -5.7986   -3.7554 H         1 MOL         0.0402
-     21 H13        -2.5724   -5.4111   -3.2251 H         1 MOL         0.0402
-     22 H14        -3.0966   -4.4626   -5.4773 H         1 MOL         0.0501
-     23 H15        -1.4557   -4.8384   -6.0233 H         1 MOL         0.0501
-     24 H16        -3.2057   -6.8893   -4.8991 H         1 MOL         0.3437
-     25 H17        -1.8602   -7.0894   -5.7964 H         1 MOL         0.3437
+      1 C1          0.6451   -0.7072    0.1067 C.3       1 MOL        -0.0921
+      2 C2          0.1466   -2.0967   -0.2574 C.3       1 MOL        -0.0803
+      3 C3         -0.2982   -2.1672   -1.7189 C.3       1 MOL        -0.0785
+      4 C4         -0.8290   -3.5588   -2.0696 C.3       1 MOL        -0.0780
+      5 C5         -1.3010   -3.6830   -3.5212 C.3       1 MOL        -0.0786
+      6 C6         -1.7630   -5.0943   -3.8931 C.3       1 MOL        -0.0825
+      7 C7         -2.2538   -5.1485   -5.3398 C.3       1 MOL         0.1661
+      8 N1         -2.6813   -6.5006   -5.6792 N.3       1 MOL        -0.9291
+      9 H1         -0.1316    0.0452   -0.0637 H         1 MOL         0.0329
+     10 H2          0.9440   -0.6605    1.1588 H         1 MOL         0.0329
+     11 H3          1.5135   -0.4436   -0.5052 H         1 MOL         0.0329
+     12 H4          0.9464   -2.8239   -0.0754 H         1 MOL         0.0381
+     13 H5         -0.6899   -2.3624    0.3995 H         1 MOL         0.0381
+     14 H6          0.5474   -1.9204   -2.3721 H         1 MOL         0.0389
+     15 H7         -1.0745   -1.4137   -1.8928 H         1 MOL         0.0389
+     16 H8         -0.0338   -4.2967   -1.9055 H         1 MOL         0.0400
+     17 H9         -1.6498   -3.8242   -1.3921 H         1 MOL         0.0400
+     18 H10        -2.1107   -2.9670   -3.7071 H         1 MOL         0.0390
+     19 H11        -0.4688   -3.3951   -4.1759 H         1 MOL         0.0390
+     20 H12        -0.9330   -5.7986   -3.7554 H         1 MOL         0.0461
+     21 H13        -2.5724   -5.4111   -3.2251 H         1 MOL         0.0461
+     22 H14        -3.0966   -4.4626   -5.4773 H         1 MOL         0.0226
+     23 H15        -1.4557   -4.8384   -6.0233 H         1 MOL         0.0226
+     24 H16        -2.6712   -6.7708   -6.6398 H         1 MOL         0.3524
+     25 H17        -3.1558   -7.0338   -4.9816 H         1 MOL         0.3524
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_7200804.mol2 b/tripos_mol2/mobley_7200804.mol2
new file mode 100644
index 00000000..f1b42abe
--- /dev/null
+++ b/tripos_mol2/mobley_7200804.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+2-fluorophenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1059
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1406
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1920
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1345
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0911
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1020
+      7 O1          3.8898   -2.2322    2.7044 O.3       1 MOL        -0.4825
+      8 F1          1.7528   -1.0956    4.0149 F         1 MOL        -0.1261
+      9 H1          1.9179   -1.0202   -1.1980 H         1 MOL         0.1372
+     10 H2          0.0004    0.0004   -0.0001 H         1 MOL         0.1400
+     11 H3          3.7582   -2.0761    0.0777 H         1 MOL         0.1387
+     12 H4         -0.0757   -0.0379    2.4796 H         1 MOL         0.1508
+     13 H5          4.5616   -2.5831    2.0984 H         1 MOL         0.4217
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
diff --git a/mol2files_sybyl/mobley_7203421.mol2 b/tripos_mol2/mobley_7203421.mol2
similarity index 71%
rename from mol2files_sybyl/mobley_7203421.mol2
rename to tripos_mol2/mobley_7203421.mol2
index edf1ddec..d3c38ecf 100644
--- a/mol2files_sybyl/mobley_7203421.mol2
+++ b/tripos_mol2/mobley_7203421.mol2
@@ -1,31 +1,31 @@
 @<TRIPOS>MOLECULE
-n_butylacetamide
+hexanamide
    21    20     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          5.0479    2.2071   -4.6743 C.2       1 MOL         0.6533
-      2 C2          1.0825   -0.0254   -0.1893 C.3       1 MOL        -0.0902
-      3 C3          4.6983    1.4241   -3.4225 C.3       1 MOL        -0.1489
-      4 C4          1.4166    0.8021   -1.4202 C.3       1 MOL        -0.0768
+      1 C1          5.0479    2.2071   -4.6743 C.2       1 MOL         0.6571
+      2 C2          1.0825   -0.0254   -0.1893 C.3       1 MOL        -0.0923
+      3 C3          4.6983    1.4241   -3.4225 C.3       1 MOL        -0.1473
+      4 C4          1.4166    0.8021   -1.4202 C.3       1 MOL        -0.0781
       5 C5          3.2250    1.5213   -3.0298 C.3       1 MOL        -0.0721
-      6 C6          2.8894    0.6630   -1.8063 C.3       1 MOL        -0.0782
-      7 N1          6.3823    2.1006   -5.0035 N.am      1 MOL        -0.6816
-      8 O1          4.2333    2.8454   -5.3345 O.2       1 MOL        -0.6078
-      9 H1          1.2788   -1.0878   -0.3650 H         1 MOL         0.0330
-     10 H2          0.0243    0.0866    0.0672 H         1 MOL         0.0330
-     11 H3          1.6766    0.2961    0.6720 H         1 MOL         0.0330
-     12 H4          4.9423    0.3737   -3.6242 H         1 MOL         0.0625
-     13 H5          5.3358    1.7580   -2.5954 H         1 MOL         0.0625
-     14 H6          1.1817    1.8541   -1.2207 H         1 MOL         0.0369
-     15 H7          0.7809    0.4800   -2.2532 H         1 MOL         0.0369
-     16 H8          2.9502    2.5658   -2.8390 H         1 MOL         0.0510
-     17 H9          2.6173    1.1817   -3.8777 H         1 MOL         0.0510
-     18 H10         3.1129   -0.3886   -2.0241 H         1 MOL         0.0425
-     19 H11         3.5169    0.9557   -0.9566 H         1 MOL         0.0425
-     20 H12         6.7221    2.5815   -5.8298 H         1 MOL         0.3088
-     21 H13         7.0371    1.5583   -4.4490 H         1 MOL         0.3088
+      6 C6          2.8894    0.6630   -1.8063 C.3       1 MOL        -0.0825
+      7 N1          6.3823    2.1006   -5.0035 N.am      1 MOL        -0.6824
+      8 O1          4.2333    2.8454   -5.3345 O.2       1 MOL        -0.6127
+      9 H1          1.3058   -1.0841   -0.3552 H         1 MOL         0.0328
+     10 H2          0.0182    0.0638    0.0502 H         1 MOL         0.0328
+     11 H3          1.6557    0.3149    0.6790 H         1 MOL         0.0328
+     12 H4          4.9423    0.3737   -3.6242 H         1 MOL         0.0591
+     13 H5          5.3358    1.7580   -2.5954 H         1 MOL         0.0591
+     14 H6          1.1817    1.8541   -1.2207 H         1 MOL         0.0393
+     15 H7          0.7809    0.4800   -2.2532 H         1 MOL         0.0393
+     16 H8          2.9502    2.5658   -2.8390 H         1 MOL         0.0543
+     17 H9          2.6173    1.1817   -3.8777 H         1 MOL         0.0543
+     18 H10         3.1129   -0.3886   -2.0241 H         1 MOL         0.0441
+     19 H11         3.5169    0.9557   -0.9566 H         1 MOL         0.0441
+     20 H12         6.9880    1.5386   -4.4147 H         1 MOL         0.3092
+     21 H13         6.7806    2.5642   -5.8138 H         1 MOL         0.3092
 @<TRIPOS>BOND
      1    1    3 1
      2    1    7 am
diff --git a/mol2files_sybyl/mobley_7227357.mol2 b/tripos_mol2/mobley_7227357.mol2
similarity index 61%
rename from mol2files_sybyl/mobley_7227357.mol2
rename to tripos_mol2/mobley_7227357.mol2
index 7bc96354..6dd1f92a 100644
--- a/mol2files_sybyl/mobley_7227357.mol2
+++ b/tripos_mol2/mobley_7227357.mol2
@@ -1,28 +1,28 @@
 @<TRIPOS>MOLECULE
-pentan_3_ol
+pentan-3-ol
    18    17     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.2299    0.9454    0.2524 C.3       1 MOL        -0.0899
-      2 C2         -2.7412   -0.2455    4.5088 C.3       1 MOL        -0.0899
-      3 C3         -0.4534    1.2393    1.7303 C.3       1 MOL        -0.1087
-      4 C4         -1.6986    0.6411    3.8403 C.3       1 MOL        -0.1087
-      5 C5         -1.5325    0.3415    2.3459 C.3       1 MOL         0.1391
-      6 O1         -1.1462   -1.0186    2.1649 O.3       1 MOL        -0.5993
-      7 H1          0.5249    1.6246   -0.1566 H         1 MOL         0.0354
-      8 H2          0.1217   -0.0794    0.0976 H         1 MOL         0.0354
-      9 H3         -1.1541    1.0827   -0.3178 H         1 MOL         0.0354
-     10 H4         -2.8709    0.0505    5.5548 H         1 MOL         0.0354
-     11 H5         -3.7107   -0.1561    4.0086 H         1 MOL         0.0354
-     12 H6         -2.4406   -1.2974    4.4963 H         1 MOL         0.0354
-     13 H7          0.4981    1.0921    2.2559 H         1 MOL         0.0449
-     14 H8         -0.7352    2.2926    1.8430 H         1 MOL         0.0449
-     15 H9         -0.7427    0.4948    4.3577 H         1 MOL         0.0449
-     16 H10        -1.9917    1.6886    3.9765 H         1 MOL         0.0449
-     17 H11        -2.4821    0.4995    1.8209 H         1 MOL         0.0688
-     18 H12        -0.2033   -1.0694    2.3854 H         1 MOL         0.3965
+      1 C1         -0.2299    0.9454    0.2524 C.3       1 MOL        -0.0902
+      2 C2         -2.7412   -0.2455    4.5088 C.3       1 MOL        -0.0902
+      3 C3         -0.4534    1.2393    1.7303 C.3       1 MOL        -0.1122
+      4 C4         -1.6986    0.6411    3.8403 C.3       1 MOL        -0.1122
+      5 C5         -1.5325    0.3415    2.3459 C.3       1 MOL         0.1355
+      6 O1         -1.1462   -1.0186    2.1649 O.3       1 MOL        -0.5944
+      7 H1         -1.1624    1.0829   -0.3041 H         1 MOL         0.0376
+      8 H2          0.5203    1.6153   -0.1791 H         1 MOL         0.0376
+      9 H3          0.1039   -0.0866    0.1050 H         1 MOL         0.0376
+     10 H4         -3.7105   -0.1232    4.0148 H         1 MOL         0.0376
+     11 H5         -2.4584   -1.3009    4.4435 H         1 MOL         0.0376
+     12 H6         -2.8711    0.0138    5.5637 H         1 MOL         0.0376
+     13 H7          0.4981    1.0921    2.2559 H         1 MOL         0.0419
+     14 H8         -0.7352    2.2926    1.8430 H         1 MOL         0.0419
+     15 H9         -0.7427    0.4948    4.3577 H         1 MOL         0.0419
+     16 H10        -1.9917    1.6886    3.9765 H         1 MOL         0.0419
+     17 H11        -2.4821    0.4995    1.8209 H         1 MOL         0.0757
+     18 H12        -0.2958   -1.1267    2.6182 H         1 MOL         0.3946
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/mol2files_sybyl/mobley_7239499.mol2 b/tripos_mol2/mobley_7239499.mol2
old mode 100755
new mode 100644
similarity index 90%
rename from mol2files_sybyl/mobley_7239499.mol2
rename to tripos_mol2/mobley_7239499.mol2
index 9212a2cd..e75653df
--- a/mol2files_sybyl/mobley_7239499.mol2
+++ b/tripos_mol2/mobley_7239499.mol2
@@ -5,27 +5,27 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1267
-      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1263
-      3 C3         -6.9616   -4.1465    1.8755 C.ar      1 MOL        -0.1195
-      4 C4         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1149
-      5 C5         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1128
-      6 C6         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1175
-      7 C7         -6.1071   -5.1433    1.4010 C.ar      1 MOL        -0.1262
-      8 C8         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0603
+      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1268
+      2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1264
+      3 C3         -6.9616   -4.1465    1.8755 C.ar      1 MOL        -0.1194
+      4 C4         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1147
+      5 C5         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1127
+      6 C6         -6.5287   -2.8214    1.9320 C.ar      1 MOL        -0.1177
+      7 C7         -6.1071   -5.1433    1.4010 C.ar      1 MOL        -0.1261
+      8 C8         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0602
       9 C9         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0615
      10 C10        -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0720
-     11 C11        -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0691
-     12 C12        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0250
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2223
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2117
+     11 C11        -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0689
+     12 C12        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0249
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2221
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2119
      15 Cl1        -3.7901   -6.0785    0.4013 Cl        1 MOL        -0.0598
-     16 H1         -1.5175    1.7706    0.8425 H         1 MOL         0.1404
+     16 H1         -1.5175    1.7706    0.8425 H         1 MOL         0.1403
      17 H2          0.0000   -0.0001    0.0001 H         1 MOL         0.1403
      18 H3         -7.9656   -4.4030    2.2010 H         1 MOL         0.1448
-     19 H4         -3.8082    1.1963    1.5873 H         1 MOL         0.1553
-     20 H5         -0.7663   -2.3523   -0.1008 H         1 MOL         0.1579
-     21 H6         -7.1995   -2.0508    2.3017 H         1 MOL         0.1587
+     19 H4         -3.8082    1.1963    1.5873 H         1 MOL         0.1554
+     20 H5         -0.7663   -2.3523   -0.1008 H         1 MOL         0.1580
+     21 H6         -7.1995   -2.0508    2.3017 H         1 MOL         0.1585
      22 H7         -6.4633   -6.1698    1.3647 H         1 MOL         0.1525
 @<TRIPOS>BOND
      1    1    2 ar
diff --git a/tripos_mol2/mobley_7261305.mol2 b/tripos_mol2/mobley_7261305.mol2
new file mode 100644
index 00000000..e03617b5
--- /dev/null
+++ b/tripos_mol2/mobley_7261305.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+hydrazine
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 N1         -0.8077    0.5696   -0.2485 N.3       1 MOL        -0.6712
+      2 N2         -1.9600   -0.2578   -0.3168 N.3       1 MOL        -0.6711
+      3 H1         -0.1702    0.3155   -1.0016 H         1 MOL         0.3356
+      4 H2         -1.0788    1.5370   -0.4203 H         1 MOL         0.3356
+      5 H3         -1.6753   -1.2346   -0.2568 H         1 MOL         0.3356
+      6 H4         -2.3963   -0.1462   -1.2309 H         1 MOL         0.3356
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    2    5 1
+     5    2    6 1
diff --git a/tripos_mol2/mobley_7295828.mol2 b/tripos_mol2/mobley_7295828.mol2
new file mode 100644
index 00000000..967b0ad4
--- /dev/null
+++ b/tripos_mol2/mobley_7295828.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+anisole
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1641
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0984
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0984
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1802
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1802
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1234
+      7 C7          0.6285   -0.4925    4.6608 C.3       1 MOL         0.1137
+      8 O1          1.7593   -1.0981    4.0359 O.3       1 MOL        -0.3283
+      9 H1          1.9184   -1.0206   -1.1979 H         1 MOL         0.1350
+     10 H2         -0.0001    0.0001    0.0001 H         1 MOL         0.1300
+     11 H3          3.7605   -2.0773    0.0830 H         1 MOL         0.1300
+     12 H4         -0.0785   -0.0345    2.4737 H         1 MOL         0.1429
+     13 H5          3.6889   -2.1149    2.5584 H         1 MOL         0.1429
+     14 H6          0.7221   -0.5775    5.7462 H         1 MOL         0.0439
+     15 H7         -0.2848   -0.9888    4.3231 H         1 MOL         0.0439
+     16 H8          0.5915    0.5633    4.3821 H         1 MOL         0.0439
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
diff --git a/tripos_mol2/mobley_7298388.mol2 b/tripos_mol2/mobley_7298388.mol2
new file mode 100644
index 00000000..3dd2b639
--- /dev/null
+++ b/tripos_mol2/mobley_7298388.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+1-methyl-3-nitro-benzene
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1363
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0915
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0729
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0716
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0814
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1722
+      7 C7         -0.3889    0.1296    2.6750 C.3       1 MOL        -0.0585
+      8 N1          3.9321   -2.2583    2.7355 N.pl3     1 MOL         0.3128
+      9 O1          4.8926   -2.7693    2.1102 O.3       1 MOL        -0.2097
+     10 O2          3.8745   -2.2665    3.9890 O.2       1 MOL        -0.2097
+     11 H1          1.9181   -1.0204   -1.1979 H         1 MOL         0.1471
+     12 H2          0.0041   -0.0015   -0.0081 H         1 MOL         0.1435
+     13 H3          3.7556   -2.0741    0.0706 H         1 MOL         0.1715
+     14 H4          1.7619   -1.0924    3.7629 H         1 MOL         0.1707
+     15 H5         -1.1813   -0.6129    2.8306 H         1 MOL         0.0527
+     16 H6         -0.0840    0.5231    3.6534 H         1 MOL         0.0527
+     17 H7         -0.8082    0.9727    2.1104 H         1 MOL         0.0527
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    8    9 1
+    10    8   10 2
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/tripos_mol2/mobley_7326706.mol2 b/tripos_mol2/mobley_7326706.mol2
new file mode 100644
index 00000000..eb88a45d
--- /dev/null
+++ b/tripos_mol2/mobley_7326706.mol2
@@ -0,0 +1,66 @@
+@<TRIPOS>MOLECULE
+diethoxy-thioxo-[(3,5,6-trichloro-2-pyridyl)oxy]-$l^{5}-phosphane
+   29    29     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.6962    3.1500   -3.3378 C.ar      1 MOL        -0.0722
+      2 C2         -2.0479    2.0601   -3.9079 C.ar      1 MOL        -0.1053
+      3 C3         -2.8081    3.2400   -1.9548 C.ar      1 MOL        -0.0981
+      4 C4         -1.5328    1.0946   -3.0580 C.ar      1 MOL         0.6596
+      5 C5         -2.2592    2.2215   -1.1923 C.ar      1 MOL         0.5167
+      6 C6          2.8176   -0.1342   -0.4726 C.3       1 MOL        -0.1180
+      7 C7          1.2811   -3.0311   -5.8704 C.3       1 MOL        -0.1180
+      8 C8          1.9592   -1.1100   -1.2489 C.3       1 MOL         0.1517
+      9 C9          0.1753   -2.4409   -5.0216 C.3       1 MOL         0.1517
+     10 N1         -1.6221    1.1474   -1.7101 N.ar      1 MOL        -0.6400
+     11 O1         -0.8843    0.0037   -3.5707 O.3       1 MOL        -0.5569
+     12 O2          0.8703   -0.4092   -1.8262 O.3       1 MOL        -0.5279
+     13 O3          0.7376   -1.9141   -3.8319 O.3       1 MOL        -0.5279
+     14 P1         -0.2256   -1.2121   -2.7243 P.3       1 MOL         1.2329
+     15 S1         -1.4493   -2.3693   -1.7408 S.2       1 MOL        -0.5792
+     16 Cl1        -1.9023    1.9456   -5.6174 Cl        1 MOL        -0.0240
+     17 Cl2        -3.6119    4.5983   -1.2672 Cl        1 MOL        -0.0334
+     18 Cl3        -2.3245    2.1967    0.5287 Cl        1 MOL        -0.0992
+     19 H1         -3.1123    3.9292   -3.9728 H         1 MOL         0.1771
+     20 H2          3.2133    0.6455   -1.1293 H         1 MOL         0.0579
+     21 H3          2.2381    0.3379    0.3276 H         1 MOL         0.0579
+     22 H4          3.6557   -0.6528    0.0049 H         1 MOL         0.0579
+     23 H5          2.0159   -2.2675   -6.1401 H         1 MOL         0.0579
+     24 H6          1.7906   -3.8382   -5.3338 H         1 MOL         0.0579
+     25 H7          0.8722   -3.4675   -6.7878 H         1 MOL         0.0579
+     26 H8          1.5667   -1.8872   -0.5863 H         1 MOL         0.0657
+     27 H9          2.5395   -1.5801   -2.0484 H         1 MOL         0.0657
+     28 H10        -0.5561   -3.2098   -4.7554 H         1 MOL         0.0657
+     29 H11        -0.3322   -1.6342   -5.5589 H         1 MOL         0.0657
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    2   16 1
+     5    3    5 ar
+     6    3   17 1
+     7    4   10 ar
+     8    4   11 1
+     9    5   10 ar
+    10    5   18 1
+    11    6    8 1
+    12    7    9 1
+    13    8   12 1
+    14    9   13 1
+    15   11   14 1
+    16   12   14 1
+    17   13   14 1
+    18   14   15 2
+    19    1   19 1
+    20    6   20 1
+    21    6   21 1
+    22    6   22 1
+    23    7   23 1
+    24    7   24 1
+    25    7   25 1
+    26    8   26 1
+    27    8   27 1
+    28    9   28 1
+    29    9   29 1
diff --git a/tripos_mol2/mobley_7326982.mol2 b/tripos_mol2/mobley_7326982.mol2
new file mode 100644
index 00000000..51fafcd1
--- /dev/null
+++ b/tripos_mol2/mobley_7326982.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+propan-2-ol
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.0765    0.0499    0.1958 C.3       1 MOL        -0.1278
+      2 C2          2.8427    1.0382    1.6976 C.3       1 MOL        -0.1278
+      3 C3          1.3532    0.9191    1.4130 C.3       1 MOL         0.1348
+      4 O1          0.8123    2.2184    1.1940 O.3       1 MOL        -0.5998
+      5 H1          1.5701    0.4471   -0.6963 H         1 MOL         0.0420
+      6 H2          1.4331   -0.9713    0.3679 H         1 MOL         0.0420
+      7 H3          0.0011   -0.0220   -0.0013 H         1 MOL         0.0420
+      8 H4          3.3785    1.4589    0.8413 H         1 MOL         0.0420
+      9 H5          3.2667    0.0547    1.9270 H         1 MOL         0.0420
+     10 H6          3.0274    1.6718    2.5721 H         1 MOL         0.0420
+     11 H7          0.8468    0.4961    2.2868 H         1 MOL         0.0737
+     12 H8          1.2532    2.5729    0.4061 H         1 MOL         0.3948
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    4   12 1
diff --git a/tripos_mol2/mobley_7360181.mol2 b/tripos_mol2/mobley_7360181.mol2
new file mode 100644
index 00000000..35ce93e7
--- /dev/null
+++ b/tripos_mol2/mobley_7360181.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+1,1,1-trifluoro-2,2,2-trimethoxy-ethane
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2806    0.6403   -1.6563 C.3       1 MOL         0.1312
+      2 C2         -1.3875    1.9846   -0.0111 C.3       1 MOL         0.1312
+      3 C3         -1.2254   -2.0772    0.1517 C.3       1 MOL         0.1312
+      4 C4         -0.0262    0.0275    0.2914 C.3       1 MOL         0.5155
+      5 C5          1.1977   -0.3900    1.1155 C.3       1 MOL         0.6147
+      6 O1          0.2069   -0.1192   -1.1209 O.3       1 MOL        -0.4363
+      7 O2         -0.2737    1.4049    0.6567 O.3       1 MOL        -0.4363
+      8 O3         -1.1603   -0.7686    0.6998 O.3       1 MOL        -0.4363
+      9 F1          2.2744    0.3659    0.7993 F         1 MOL        -0.2279
+     10 F2          1.5386   -1.6786    0.8863 F         1 MOL        -0.2279
+     11 F3          0.9809   -0.2606    2.4422 F         1 MOL        -0.2279
+     12 H1          1.3628    0.4503   -2.7293 H         1 MOL         0.0521
+     13 H2          2.2107    0.3625   -1.1540 H         1 MOL         0.0521
+     14 H3          1.0824    1.7019   -1.4908 H         1 MOL         0.0521
+     15 H4         -1.5102    3.0203    0.3152 H         1 MOL         0.0521
+     16 H5         -2.2892    1.4104    0.2164 H         1 MOL         0.0521
+     17 H6         -1.2066    1.9634   -1.0884 H         1 MOL         0.0521
+     18 H7         -2.1171   -2.5859    0.5259 H         1 MOL         0.0521
+     19 H8         -0.3291   -2.6359    0.4328 H         1 MOL         0.0521
+     20 H9         -1.2802   -2.0042   -0.9371 H         1 MOL         0.0521
+@<TRIPOS>BOND
+     1    1    6 1
+     2    2    7 1
+     3    3    8 1
+     4    4    5 1
+     5    4    6 1
+     6    4    7 1
+     7    4    8 1
+     8    5    9 1
+     9    5   10 1
+    10    5   11 1
+    11    1   12 1
+    12    1   13 1
+    13    1   14 1
+    14    2   15 1
+    15    2   16 1
+    16    2   17 1
+    17    3   18 1
+    18    3   19 1
+    19    3   20 1
diff --git a/tripos_mol2/mobley_7364468.mol2 b/tripos_mol2/mobley_7364468.mol2
new file mode 100644
index 00000000..7c08ec26
--- /dev/null
+++ b/tripos_mol2/mobley_7364468.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+3,5,5-trimethylcyclohex-2-en-1-one
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.7066   -1.2020    2.2557 C.2       1 MOL        -0.2596
+      2 C2          0.9790   -1.4745    1.1625 C.2       1 MOL        -0.0369
+      3 C3          2.4902    0.0535    2.3483 C.2       1 MOL         0.5660
+      4 C4          0.9390   -0.5680   -0.0429 C.3       1 MOL        -0.0542
+      5 C5          2.3870    1.0607    1.2228 C.3       1 MOL        -0.1743
+      6 C6          2.1416    0.3972   -0.1424 C.3       1 MOL        -0.0445
+      7 C7          0.1358   -2.7138    1.0776 C.3       1 MOL        -0.0768
+      8 C8          3.4058   -0.3591   -0.6038 C.3       1 MOL        -0.0900
+      9 C9          1.8307    1.4850   -1.1861 C.3       1 MOL        -0.0900
+     10 O1          3.1579    0.2806    3.3559 O.2       1 MOL        -0.5401
+     11 H1          1.7304   -1.8664    3.1125 H         1 MOL         0.1506
+     12 H2          0.8938   -1.1757   -0.9562 H         1 MOL         0.0583
+     13 H3          0.0000   -0.0000    0.0000 H         1 MOL         0.0583
+     14 H4          1.5691    1.7461    1.4775 H         1 MOL         0.0723
+     15 H5          3.3158    1.6435    1.1976 H         1 MOL         0.0723
+     16 H6         -0.8602   -2.5000    1.4573 H         1 MOL         0.0510
+     17 H7          0.5917   -3.5032    1.6706 H         1 MOL         0.0510
+     18 H8          0.0708   -3.0367    0.0413 H         1 MOL         0.0510
+     19 H9          4.2318    0.3391   -0.6650 H         1 MOL         0.0393
+     20 H10         3.2193   -0.7968   -1.5770 H         1 MOL         0.0393
+     21 H11         3.6327   -1.1378    0.1143 H         1 MOL         0.0393
+     22 H12         2.6742    2.1634   -1.2570 H         1 MOL         0.0393
+     23 H13         0.9459    2.0322   -0.8788 H         1 MOL         0.0393
+     24 H14         1.6557    1.0166   -2.1488 H         1 MOL         0.0393
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    2    7 1
+     5    3    5 1
+     6    3   10 2
+     7    4    6 1
+     8    5    6 1
+     9    6    8 1
+    10    6    9 1
+    11    1   11 1
+    12    4   12 1
+    13    4   13 1
+    14    5   14 1
+    15    5   15 1
+    16    7   16 1
+    17    7   17 1
+    18    7   18 1
+    19    8   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24    9   24 1
diff --git a/tripos_mol2/mobley_7375018.mol2 b/tripos_mol2/mobley_7375018.mol2
new file mode 100644
index 00000000..b6a9cf39
--- /dev/null
+++ b/tripos_mol2/mobley_7375018.mol2
@@ -0,0 +1,75 @@
+@<TRIPOS>MOLECULE
+undecan-2-one
+   34    33     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.5557    0.6195    1.1644 C.2       1 MOL         0.5618
+      2 C2          5.6258   -0.3742    1.5359 C.3       1 MOL        -0.2014
+      3 C3         -6.7357    2.6944    1.1959 C.3       1 MOL        -0.0930
+      4 C4          3.1207    0.1701    1.3850 C.3       1 MOL        -0.1782
+      5 C5         -5.3174    3.1320    0.8666 C.3       1 MOL        -0.0803
+      6 C6          2.0790    1.2122    0.9808 C.3       1 MOL        -0.0739
+      7 C7         -4.3037    2.0321    1.1849 C.3       1 MOL        -0.0778
+      8 C8          0.6446    0.7235    1.2097 C.3       1 MOL        -0.0767
+      9 C9         -2.8834    2.4647    0.8163 C.3       1 MOL        -0.0782
+     10 C10        -0.3728    1.8021    0.8316 C.3       1 MOL        -0.0775
+     11 C11        -1.8227    1.4026    1.1222 C.3       1 MOL        -0.0780
+     12 O1          4.8490    1.7336    0.7338 O.2       1 MOL        -0.5340
+     13 H1          5.8598   -1.0008    0.6717 H         1 MOL         0.0635
+     14 H2          5.2707   -1.0123    2.3500 H         1 MOL         0.0635
+     15 H3          6.5196    0.1586    1.8699 H         1 MOL         0.0635
+     16 H4         -7.0066    1.7915    0.6391 H         1 MOL         0.0324
+     17 H5         -6.8435    2.4843    2.2649 H         1 MOL         0.0324
+     18 H6         -7.4468    3.4832    0.9312 H         1 MOL         0.0324
+     19 H7          3.0154   -0.0453    2.4544 H         1 MOL         0.0619
+     20 H8          2.9553   -0.7607    0.8316 H         1 MOL         0.0619
+     21 H9         -5.0778    4.0360    1.4388 H         1 MOL         0.0388
+     22 H10        -5.2604    3.3955   -0.1960 H         1 MOL         0.0388
+     23 H11         2.2438    2.1168    1.5790 H         1 MOL         0.0536
+     24 H12         2.2131    1.4960   -0.0699 H         1 MOL         0.0536
+     25 H13        -4.3589    1.7942    2.2532 H         1 MOL         0.0391
+     26 H14        -4.5651    1.1206    0.6340 H         1 MOL         0.0391
+     27 H15         0.4659   -0.1793    0.6169 H         1 MOL         0.0371
+     28 H16         0.5148    0.4505    2.2638 H         1 MOL         0.0371
+     29 H17        -2.8427    2.6830   -0.2586 H         1 MOL         0.0397
+     30 H18        -2.6353    3.4019    1.3274 H         1 MOL         0.0397
+     31 H19        -0.2607    2.0646   -0.2266 H         1 MOL         0.0415
+     32 H20        -0.1539    2.7160    1.3984 H         1 MOL         0.0415
+     33 H21        -2.0628    0.4992    0.5476 H         1 MOL         0.0380
+     34 H22        -1.8979    1.1221    2.1803 H         1 MOL         0.0380
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    4 1
+     3    1   12 2
+     4    3    5 1
+     5    4    6 1
+     6    5    7 1
+     7    6    8 1
+     8    7    9 1
+     9    8   10 1
+    10    9   11 1
+    11   10   11 1
+    12    2   13 1
+    13    2   14 1
+    14    2   15 1
+    15    3   16 1
+    16    3   17 1
+    17    3   18 1
+    18    4   19 1
+    19    4   20 1
+    20    5   21 1
+    21    5   22 1
+    22    6   23 1
+    23    6   24 1
+    24    7   25 1
+    25    7   26 1
+    26    8   27 1
+    27    8   28 1
+    28    9   29 1
+    29    9   30 1
+    30   10   31 1
+    31   10   32 1
+    32   11   33 1
+    33   11   34 1
diff --git a/tripos_mol2/mobley_7378987.mol2 b/tripos_mol2/mobley_7378987.mol2
new file mode 100644
index 00000000..1860bb8b
--- /dev/null
+++ b/tripos_mol2/mobley_7378987.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+1,3,7-trimethylpurine-2,6-dione
+   24    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          5.1112    0.7768   -0.9264 C.2       1 MOL         0.4424
+      2 C2          3.6441    2.3853   -1.2367 C.2       1 MOL        -0.3505
+      3 C3          3.0449    1.2362   -0.7981 C.2       1 MOL         0.4845
+      4 C4          2.9523    3.5995   -1.5265 C.2       1 MOL         0.7638
+      5 C5          0.8629    2.2904   -0.8430 C.2       1 MOL         0.8128
+      6 C6          6.0477    2.9539   -1.7310 C.3       1 MOL         0.0166
+      7 C7          1.0831   -0.0921   -0.1245 C.3       1 MOL         0.0919
+      8 C8          0.7590    4.6603   -1.5747 C.3       1 MOL         0.0788
+      9 N1          3.9557    0.2327   -0.6044 N.2       1 MOL        -0.6845
+     10 N2          4.9734    2.0838   -1.3171 N.pl3     1 MOL        -0.1468
+     11 N3          1.6743    1.1555   -0.5931 N.am      1 MOL        -0.4167
+     12 N4          1.5557    3.4679   -1.3036 N.am      1 MOL        -0.4842
+     13 O1          3.5018    4.6256   -1.9190 O.2       1 MOL        -0.6296
+     14 O2         -0.3616    2.2696   -0.6756 O.2       1 MOL        -0.6380
+     15 H1          6.0715    0.2803   -0.8973 H         1 MOL         0.0692
+     16 H2          6.1690    2.8492   -2.8124 H         1 MOL         0.0697
+     17 H3          5.7997    3.9871   -1.4724 H         1 MOL         0.0697
+     18 H4          6.9664    2.6656   -1.2124 H         1 MOL         0.0697
+     19 H5          1.0582   -0.1090    0.9682 H         1 MOL         0.0634
+     20 H6          1.6708   -0.9444   -0.4762 H         1 MOL         0.0634
+     21 H7          0.0616   -0.1913   -0.5013 H         1 MOL         0.0634
+     22 H8          0.4276    4.6619   -2.6164 H         1 MOL         0.0636
+     23 H9          1.3522    5.5606   -1.3928 H         1 MOL         0.0636
+     24 H10        -0.1204    4.6830   -0.9255 H         1 MOL         0.0636
+@<TRIPOS>BOND
+     1    1    9 2
+     2    1   10 1
+     3    2    3 2
+     4    2    4 1
+     5    2   10 1
+     6    3    9 1
+     7    3   11 1
+     8    4   12 am
+     9    4   13 2
+    10    5   11 am
+    11    5   12 am
+    12    5   14 2
+    13    6   10 1
+    14    7   11 1
+    15    8   12 1
+    16    1   15 1
+    17    6   16 1
+    18    6   17 1
+    19    6   18 1
+    20    7   19 1
+    21    7   20 1
+    22    7   21 1
+    23    8   22 1
+    24    8   23 1
+    25    8   24 1
diff --git a/tripos_mol2/mobley_7393673.mol2 b/tripos_mol2/mobley_7393673.mol2
new file mode 100644
index 00000000..f902f869
--- /dev/null
+++ b/tripos_mol2/mobley_7393673.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+methyl 4-methoxybenzoate
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0548
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0548
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1859
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1859
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1475
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1456
+      7 C7          4.0457   -2.2285   -0.0938 C.2       1 MOL         0.6490
+      8 C8         -1.3132    0.6656    1.8143 C.3       1 MOL         0.1118
+      9 C9          6.1157   -3.3767    0.2045 C.3       1 MOL         0.1236
+     10 O1          4.1678   -2.2560   -1.3257 O.2       1 MOL        -0.5266
+     11 O2         -0.2886    0.0750    2.6125 O.3       1 MOL        -0.3235
+     12 O3          4.9583   -2.7585    0.7770 O.3       1 MOL        -0.4338
+     13 H1          1.9078   -1.0136   -1.1990 H         1 MOL         0.1440
+     14 H2          3.6806   -2.1126    2.5729 H         1 MOL         0.1440
+     15 H3          0.0026   -0.0015   -0.0059 H         1 MOL         0.1498
+     16 H4          1.7717   -1.0984    3.7617 H         1 MOL         0.1498
+     17 H5         -2.0917    1.0740    2.4632 H         1 MOL         0.0477
+     18 H6         -1.7382   -0.0896    1.1482 H         1 MOL         0.0477
+     19 H7         -0.8791    1.4716    1.2180 H         1 MOL         0.0477
+     20 H8          6.7591   -3.7562    1.0021 H         1 MOL         0.0507
+     21 H9          6.6590   -2.6458   -0.3997 H         1 MOL         0.0507
+     22 H10         5.7978   -4.2072   -0.4303 H         1 MOL         0.0507
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   11 1
+     9    7   10 2
+    10    7   12 1
+    11    8   11 1
+    12    9   12 1
+    13    1   13 1
+    14    2   14 1
+    15    3   15 1
+    16    4   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22    9   22 1
diff --git a/tripos_mol2/mobley_7415647.mol2 b/tripos_mol2/mobley_7415647.mol2
new file mode 100644
index 00000000..58b531b9
--- /dev/null
+++ b/tripos_mol2/mobley_7415647.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+N,N-dimethyl-4-nitro-benzamide
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8054   -1.0908   -0.1541 C.ar      1 MOL        -0.1120
+      2 C2          2.7529   -1.6967    1.9842 C.ar      1 MOL        -0.1120
+      3 C3          0.6943   -0.5488    0.4918 C.ar      1 MOL        -0.0703
+      4 C4          1.6418   -1.1546    2.6301 C.ar      1 MOL        -0.0703
+      5 C5          2.8348   -1.6648    0.5921 C.ar      1 MOL        -0.0846
+      6 C6          0.6125   -0.5807    1.8839 C.ar      1 MOL        -0.1676
+      7 C7          3.9934   -2.2294   -0.0814 C.2       1 MOL         0.6634
+      8 C8          6.3043   -1.8981   -0.9932 C.3       1 MOL         0.0803
+      9 C9          5.1220    0.0104    0.0357 C.3       1 MOL         0.0803
+     10 N1          5.1022   -1.4022   -0.3380 N.am      1 MOL        -0.4776
+     11 N2         -0.5188   -0.0295    2.5413 N.pl3     1 MOL         0.3117
+     12 O1         -1.4339    0.4816    1.8513 O.3       1 MOL        -0.2043
+     13 O2          3.9387   -3.4293   -0.3823 O.2       1 MOL        -0.5799
+     14 O3         -0.5730   -0.0684    3.7944 O.2       1 MOL        -0.2043
+     15 H1          1.8591   -1.0604   -1.2394 H         1 MOL         0.1595
+     16 H2          3.5496   -2.1410    2.5754 H         1 MOL         0.1595
+     17 H3         -0.1012   -0.1048   -0.1017 H         1 MOL         0.1759
+     18 H4          1.5909   -1.1857    3.7158 H         1 MOL         0.1759
+     19 H5          6.2183   -1.7787   -2.0763 H         1 MOL         0.0461
+     20 H6          6.4485   -2.9579   -0.7663 H         1 MOL         0.0461
+     21 H7          7.1801   -1.3431   -0.6463 H         1 MOL         0.0461
+     22 H8          5.5232    0.1262    1.0459 H         1 MOL         0.0461
+     23 H9          4.1095    0.4224    0.0098 H         1 MOL         0.0461
+     24 H10         5.7486    0.5764   -0.6589 H         1 MOL         0.0461
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   11 1
+     9    7   10 am
+    10    7   13 2
+    11    8   10 1
+    12    9   10 1
+    13   11   12 1
+    14   11   14 2
+    15    1   15 1
+    16    2   16 1
+    17    3   17 1
+    18    4   18 1
+    19    8   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24    9   24 1
diff --git a/tripos_mol2/mobley_7417968.mol2 b/tripos_mol2/mobley_7417968.mol2
new file mode 100644
index 00000000..8d17a121
--- /dev/null
+++ b/tripos_mol2/mobley_7417968.mol2
@@ -0,0 +1,49 @@
+@<TRIPOS>MOLECULE
+2-ethoxyethyl acetate
+   21    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.7214    2.9131   -3.5289 C.2       1 MOL         0.6370
+      2 C2         -2.1176    4.2471   -4.0853 C.3       1 MOL        -0.1501
+      3 C3         -6.9498    0.8934   -0.9347 C.3       1 MOL        -0.0981
+      4 C4         -6.0541    0.1086   -1.8694 C.3       1 MOL         0.1320
+      5 C5         -2.5898    0.8104   -2.8899 C.3       1 MOL         0.1400
+      6 C6         -3.9063    0.0606   -2.8220 C.3       1 MOL         0.1260
+      7 O1         -0.5741    2.6072   -3.2336 O.2       1 MOL        -0.5350
+      8 O2         -2.8256    2.1218   -3.4119 O.3       1 MOL        -0.4556
+      9 O3         -4.7925    0.7566   -1.9539 O.3       1 MOL        -0.4231
+     10 H1         -2.0643    4.2244   -5.1765 H         1 MOL         0.0766
+     11 H2         -1.4641    5.0255   -3.6834 H         1 MOL         0.0766
+     12 H3         -3.1470    4.4715   -3.7911 H         1 MOL         0.0766
+     13 H4         -6.5168    0.9461    0.0680 H         1 MOL         0.0463
+     14 H5         -7.1006    1.9114   -1.3087 H         1 MOL         0.0463
+     15 H6         -7.9393    0.4290   -0.8682 H         1 MOL         0.0463
+     16 H7         -6.4929    0.0597   -2.8704 H         1 MOL         0.0260
+     17 H8         -5.9038   -0.9079   -1.4938 H         1 MOL         0.0260
+     18 H9         -1.8805    0.3029   -3.5509 H         1 MOL         0.0645
+     19 H10        -2.1553    0.9121   -1.8912 H         1 MOL         0.0645
+     20 H11        -3.7651   -0.9500   -2.4262 H         1 MOL         0.0385
+     21 H12        -4.3681    0.0074   -3.8123 H         1 MOL         0.0385
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    7 2
+     3    1    8 1
+     4    3    4 1
+     5    4    9 1
+     6    5    6 1
+     7    5    8 1
+     8    6    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
+    20    6   21 1
diff --git a/tripos_mol2/mobley_7455579.mol2 b/tripos_mol2/mobley_7455579.mol2
new file mode 100644
index 00000000..e08bdcfc
--- /dev/null
+++ b/tripos_mol2/mobley_7455579.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+isobutyl formate
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.8988    2.5317    2.0856 C.2       1 MOL         0.6322
+      2 C2          0.9983   -0.3578   -0.2742 C.3       1 MOL        -0.0906
+      3 C3          1.1578    1.1798   -2.2511 C.3       1 MOL        -0.0906
+      4 C4          1.9991    1.9493   -0.0132 C.3       1 MOL         0.1277
+      5 C5          1.8182    0.7470   -0.9439 C.3       1 MOL        -0.0803
+      6 O1          2.5838    3.7082    1.9978 O.2       1 MOL        -0.5417
+      7 O2          2.6754    1.5475    1.1709 O.3       1 MOL        -0.4471
+      8 H1          3.4243    2.0994    2.9511 H         1 MOL         0.0790
+      9 H2         -0.0051    0.0026   -0.0230 H         1 MOL         0.0382
+     10 H3          1.4754   -0.7007    0.6503 H         1 MOL         0.0382
+     11 H4          0.8826   -1.2218   -0.9368 H         1 MOL         0.0382
+     12 H5          0.1652    1.6031   -2.0643 H         1 MOL         0.0382
+     13 H6          1.0346    0.3259   -2.9257 H         1 MOL         0.0382
+     14 H7          1.7569    1.9371   -2.7683 H         1 MOL         0.0382
+     15 H8          2.6000    2.7249   -0.4995 H         1 MOL         0.0646
+     16 H9          1.0323    2.3812    0.2672 H         1 MOL         0.0646
+     17 H10         2.8075    0.3294   -1.1709 H         1 MOL         0.0530
+@<TRIPOS>BOND
+     1    1    6 2
+     2    1    7 1
+     3    2    5 1
+     4    3    5 1
+     5    4    5 1
+     6    4    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
diff --git a/tripos_mol2/mobley_7463408.mol2 b/tripos_mol2/mobley_7463408.mol2
new file mode 100644
index 00000000..9382d48c
--- /dev/null
+++ b/tripos_mol2/mobley_7463408.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+N-(3,4-dichlorophenyl)propanamide
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1559
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0883
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1804
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0874
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0141
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0482
+      7 C7          4.2169   -2.2806   -1.4511 C.2       1 MOL         0.6670
+      8 C8          5.7785   -3.1249   -3.2550 C.3       1 MOL        -0.0877
+      9 C9          5.5245   -2.9927   -1.7641 C.3       1 MOL        -0.1524
+     10 N1          3.9994   -2.2048   -0.0659 N.am      1 MOL        -0.4770
+     11 O1          3.4844   -1.8475   -2.3345 O.2       1 MOL        -0.5773
+     12 Cl1        -0.5976    0.2455    2.7311 Cl        1 MOL        -0.0706
+     13 Cl2         1.8048   -1.1344    4.4036 Cl        1 MOL        -0.0741
+     14 H1          1.9079   -1.0158   -1.1990 H         1 MOL         0.1797
+     15 H2          0.0074   -0.0054   -0.0168 H         1 MOL         0.1559
+     16 H3          3.6900   -2.1161    2.5589 H         1 MOL         0.1465
+     17 H4          4.9726   -3.6824   -3.7434 H         1 MOL         0.0496
+     18 H5          6.7190   -3.6544   -3.4359 H         1 MOL         0.0496
+     19 H6          5.8428   -2.1411   -3.7316 H         1 MOL         0.0496
+     20 H7          6.3449   -2.4316   -1.3020 H         1 MOL         0.0642
+     21 H8          5.4954   -3.9891   -1.3084 H         1 MOL         0.0642
+     22 H9          4.7296   -2.6264    0.5198 H         1 MOL         0.3160
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    4 ar
+     5    3    6 ar
+     6    4   10 1
+     7    5    6 ar
+     8    5   12 1
+     9    6   13 1
+    10    7    9 1
+    11    7   10 am
+    12    7   11 2
+    13    8    9 1
+    14    1   14 1
+    15    2   15 1
+    16    3   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22   10   22 1
diff --git a/tripos_mol2/mobley_7463799.mol2 b/tripos_mol2/mobley_7463799.mol2
new file mode 100644
index 00000000..d89ab93c
--- /dev/null
+++ b/tripos_mol2/mobley_7463799.mol2
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+3-phenylpropan-1-ol
+   22    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1316
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1282
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1282
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1261
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1261
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0783
+      7 C7          1.7548   -1.1014    4.1663 C.3       1 MOL        -0.0348
+      8 C8          2.4239    0.1347    4.7831 C.3       1 MOL        -0.0816
+      9 C9          2.4230    0.0892    6.3048 C.3       1 MOL         0.1319
+     10 O1          3.0424    1.2681    6.8000 O.3       1 MOL        -0.6017
+     11 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1302
+     12 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1310
+     13 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1310
+     14 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1304
+     15 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1304
+     16 H6          2.2475   -2.0089    4.5547 H         1 MOL         0.0465
+     17 H7          0.7117   -1.1607    4.5211 H         1 MOL         0.0465
+     18 H8          1.9166    1.0486    4.4473 H         1 MOL         0.0600
+     19 H9          3.4573    0.2261    4.4234 H         1 MOL         0.0600
+     20 H10         1.4007    0.0436    6.6937 H         1 MOL         0.0199
+     21 H11         2.9828   -0.7779    6.6698 H         1 MOL         0.0199
+     22 H12         3.0257    1.2081    7.7690 H         1 MOL         0.3988
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 1
+     9    8    9 1
+    10    9   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    5   15 1
+    16    7   16 1
+    17    7   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
+    22   10   22 1
diff --git a/tripos_mol2/mobley_7497999.mol2 b/tripos_mol2/mobley_7497999.mol2
new file mode 100644
index 00000000..60b88c70
--- /dev/null
+++ b/tripos_mol2/mobley_7497999.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+1-phenylethanone
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1137
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1345
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1345
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0959
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0959
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1630
+      7 C7          1.7551   -1.1006    4.1291 C.2       1 MOL         0.5767
+      8 C8          1.0462    0.0290    4.8183 C.3       1 MOL        -0.1975
+      9 O1          2.2594   -1.9739    4.8383 O.2       1 MOL        -0.5221
+     10 H1          1.9184   -1.0198   -1.1978 H         1 MOL         0.1344
+     11 H2          0.0002    0.0000   -0.0002 H         1 MOL         0.1361
+     12 H3          3.7607   -2.0775    0.0838 H         1 MOL         0.1361
+     13 H4         -0.0814   -0.0344    2.4697 H         1 MOL         0.1388
+     14 H5          3.6911   -2.1179    2.5534 H         1 MOL         0.1388
+     15 H6         -0.0263   -0.1547    4.9891 H         1 MOL         0.0655
+     16 H7          1.1360    0.9872    4.2835 H         1 MOL         0.0655
+     17 H8          1.4406    0.2390    5.8285 H         1 MOL         0.0655
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 1
+     9    7    9 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    8   15 1
+    16    8   16 1
+    17    8   17 1
diff --git a/mol2files_sybyl/mobley_7532833.mol2 b/tripos_mol2/mobley_7532833.mol2
similarity index 58%
rename from mol2files_sybyl/mobley_7532833.mol2
rename to tripos_mol2/mobley_7532833.mol2
index 96a36622..f495d334 100644
--- a/mol2files_sybyl/mobley_7532833.mol2
+++ b/tripos_mol2/mobley_7532833.mol2
@@ -5,12 +5,12 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.2062    1.4713    1.5045 C.1       1 MOL         0.2126
-      2 C2          0.4477    0.2839    0.9571 C.3       1 MOL        -0.0485
-      3 N1         -0.7251    2.4137    1.9390 N.1       1 MOL        -0.3743
-      4 H1          1.5134    0.4682    0.7923 H         1 MOL         0.0700
-      5 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0700
-      6 H3          0.3512   -0.5637    1.6421 H         1 MOL         0.0700
+      1 C1         -0.2062    1.4713    1.5045 C.1       1 MOL         0.2082
+      2 C2          0.4477    0.2839    0.9571 C.3       1 MOL        -0.0447
+      3 N1         -0.7251    2.4137    1.9390 N.1       1 MOL        -0.3759
+      4 H1         -0.2827   -0.5070    0.7620 H         1 MOL         0.0708
+      5 H2          1.1929   -0.1068    1.6564 H         1 MOL         0.0708
+      6 H3          0.9545    0.5181    0.0162 H         1 MOL         0.0708
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 3
diff --git a/mol2files_sybyl/mobley_7542832.mol2 b/tripos_mol2/mobley_7542832.mol2
similarity index 67%
rename from mol2files_sybyl/mobley_7542832.mol2
rename to tripos_mol2/mobley_7542832.mol2
index 7abd899d..91e259f0 100644
--- a/mol2files_sybyl/mobley_7542832.mol2
+++ b/tripos_mol2/mobley_7542832.mol2
@@ -1,31 +1,31 @@
 @<TRIPOS>MOLECULE
-di_n_propyl_ether
+1-propoxypropane
    21    20     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.2014   -0.8990    2.8898 C.3       1 MOL        -0.0891
-      2 C2          6.0775   -2.0271    3.3154 C.3       1 MOL        -0.0891
-      3 C3          0.1100   -0.6530    3.6139 C.3       1 MOL        -0.0827
-      4 C4          4.8248   -1.4002    3.9005 C.3       1 MOL        -0.0827
-      5 C5          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1324
-      6 C6          3.5918   -1.7167    3.0680 C.3       1 MOL         0.1324
-      7 O1          2.4629   -1.0899    3.6622 O.3       1 MOL        -0.4247
-      8 H1         -1.4356   -1.9678    2.8554 H         1 MOL         0.0349
-      9 H2         -2.0211   -0.3883    3.4047 H         1 MOL         0.0349
-     10 H3         -1.1588   -0.5231    1.8627 H         1 MOL         0.0349
-     11 H4          6.2648   -1.6567    2.3025 H         1 MOL         0.0349
-     12 H5          6.9479   -1.7831    3.9324 H         1 MOL         0.0349
-     13 H6          5.9869   -3.1171    3.2717 H         1 MOL         0.0349
-     14 H7          0.0333   -1.0004    4.6512 H         1 MOL         0.0485
-     15 H8          0.3074    0.4242    3.6712 H         1 MOL         0.0485
-     16 H9          4.9512   -0.3133    3.9724 H         1 MOL         0.0485
-     17 H10         4.6760   -1.7543    4.9277 H         1 MOL         0.0485
-     18 H11         1.1169   -2.4321    2.8914 H         1 MOL         0.0250
-     19 H12         1.4076   -0.9751    1.9072 H         1 MOL         0.0250
-     20 H13         3.7024   -1.3392    2.0465 H         1 MOL         0.0250
-     21 H14         3.4117   -2.7959    3.0311 H         1 MOL         0.0250
+      1 C1         -1.2014   -0.8990    2.8898 C.3       1 MOL        -0.0935
+      2 C2          6.0775   -2.0271    3.3154 C.3       1 MOL        -0.0934
+      3 C3          0.1100   -0.6530    3.6139 C.3       1 MOL        -0.0847
+      4 C4          4.8248   -1.4002    3.9005 C.3       1 MOL        -0.0847
+      5 C5          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1309
+      6 C6          3.5918   -1.7167    3.0680 C.3       1 MOL         0.1309
+      7 O1          2.4629   -1.0899    3.6622 O.3       1 MOL        -0.4249
+      8 H1         -1.1454   -0.5586    1.8509 H         1 MOL         0.0347
+      9 H2         -1.4375   -1.9677    2.8845 H         1 MOL         0.0347
+     10 H3         -2.0254   -0.3716    3.3806 H         1 MOL         0.0347
+     11 H4          5.9713   -3.1137    3.2353 H         1 MOL         0.0347
+     12 H5          6.2685   -1.6299    2.3136 H         1 MOL         0.0347
+     13 H6          6.9514   -1.8119    3.9383 H         1 MOL         0.0347
+     14 H7          0.0333   -1.0004    4.6512 H         1 MOL         0.0538
+     15 H8          0.3074    0.4242    3.6712 H         1 MOL         0.0538
+     16 H9          4.9512   -0.3133    3.9724 H         1 MOL         0.0538
+     17 H10         4.6760   -1.7543    4.9277 H         1 MOL         0.0538
+     18 H11         1.1169   -2.4321    2.8914 H         1 MOL         0.0240
+     19 H12         1.4076   -0.9751    1.9072 H         1 MOL         0.0240
+     20 H13         3.7024   -1.3392    2.0465 H         1 MOL         0.0240
+     21 H14         3.4117   -2.7959    3.0311 H         1 MOL         0.0240
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_755351.mol2 b/tripos_mol2/mobley_755351.mol2
new file mode 100644
index 00000000..b726be69
--- /dev/null
+++ b/tripos_mol2/mobley_755351.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+3-methoxyaniline
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0607
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.2266
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2462
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.2223
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1715
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1596
+      7 C7          4.9608   -2.7994    1.9530 C.3       1 MOL         0.1150
+      8 N1         -0.3262    0.0966    2.6360 N.pl3     1 MOL        -0.8217
+      9 O1          3.8891   -2.2323    2.7051 O.3       1 MOL        -0.3296
+     10 H1          1.9186   -1.0197   -1.1979 H         1 MOL         0.1277
+     11 H2          0.0054   -0.0012   -0.0105 H         1 MOL         0.1318
+     12 H3          3.7582   -2.0764    0.0779 H         1 MOL         0.1372
+     13 H4          1.7710   -1.0974    3.7627 H         1 MOL         0.1485
+     14 H5          5.6987   -3.2284    2.6353 H         1 MOL         0.0439
+     15 H6          5.4250   -2.0248    1.3374 H         1 MOL         0.0439
+     16 H7          4.5643   -3.5864    1.3071 H         1 MOL         0.0439
+     17 H8         -1.0383    0.5616    2.1100 H         1 MOL         0.3921
+     18 H9         -0.3220    0.1166    3.6358 H         1 MOL         0.3921
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    8 1
+     8    6    9 1
+     9    7    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
diff --git a/mol2files_sybyl/mobley_7573149.mol2 b/tripos_mol2/mobley_7573149.mol2
similarity index 63%
rename from mol2files_sybyl/mobley_7573149.mol2
rename to tripos_mol2/mobley_7573149.mol2
index 2b0c7ce6..9d41d05a 100644
--- a/mol2files_sybyl/mobley_7573149.mol2
+++ b/tripos_mol2/mobley_7573149.mol2
@@ -1,27 +1,27 @@
 @<TRIPOS>MOLECULE
-n_propyl_acetate
+propyl acetate
    17    16     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.6357   -1.8329    4.7977 C.2       1 MOL         0.6305
-      2 C2          3.9233   -1.4542    5.4646 C.3       1 MOL        -0.1500
-      3 C3         -0.0095   -0.6551    0.8768 C.3       1 MOL        -0.0896
-      4 C4          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.0948
-      5 C5          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1386
-      6 O1          1.8678   -2.6847    5.2241 O.2       1 MOL        -0.5375
-      7 O2          2.4629   -1.0899    3.6622 O.3       1 MOL        -0.4439
-      8 H1          3.8964   -0.4001    5.7515 H         1 MOL         0.0741
-      9 H2          4.7614   -1.6491    4.7908 H         1 MOL         0.0741
-     10 H3          4.0553   -2.0579    6.3672 H         1 MOL         0.0741
-     11 H4         -0.9084   -0.4406    1.4638 H         1 MOL         0.0362
-     12 H5         -0.0059    0.0088    0.0067 H         1 MOL         0.0362
-     13 H6         -0.0721   -1.6868    0.5167 H         1 MOL         0.0362
-     14 H7          1.3083    0.6043    2.0234 H         1 MOL         0.0523
-     15 H8          2.1333   -0.6260    1.0902 H         1 MOL         0.0523
-     16 H9          0.4147   -1.1588    3.5770 H         1 MOL         0.0555
-     17 H10         1.2712   -2.4035    2.6320 H         1 MOL         0.0555
+      1 C1          2.6357   -1.8329    4.7977 C.2       1 MOL         0.6457
+      2 C2          3.9233   -1.4542    5.4646 C.3       1 MOL        -0.1648
+      3 C3         -0.0095   -0.6551    0.8768 C.3       1 MOL        -0.0934
+      4 C4          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.1028
+      5 C5          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1525
+      6 O1          1.8678   -2.6847    5.2241 O.2       1 MOL        -0.4961
+      7 O2          2.4629   -1.0899    3.6622 O.3       1 MOL        -0.4839
+      8 H1          4.7356   -2.0785    5.0843 H         1 MOL         0.0751
+      9 H2          3.8266   -1.5649    6.5476 H         1 MOL         0.0751
+     10 H3          4.1535   -0.4084    5.2413 H         1 MOL         0.0751
+     11 H4         -0.0920   -1.6965    0.5497 H         1 MOL         0.0371
+     12 H5         -0.8996   -0.4128    1.4659 H         1 MOL         0.0371
+     13 H6         -0.0053   -0.0150   -0.0111 H         1 MOL         0.0371
+     14 H7          1.3083    0.6043    2.0234 H         1 MOL         0.0495
+     15 H8          2.1333   -0.6260    1.0902 H         1 MOL         0.0495
+     16 H9          0.4147   -1.1588    3.5770 H         1 MOL         0.0536
+     17 H10         1.2712   -2.4035    2.6320 H         1 MOL         0.0536
 @<TRIPOS>BOND
      1    1    2 1
      2    1    6 2
diff --git a/tripos_mol2/mobley_7578802.mol2 b/tripos_mol2/mobley_7578802.mol2
new file mode 100644
index 00000000..77b6e909
--- /dev/null
+++ b/tripos_mol2/mobley_7578802.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+bromoform
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.1053    0.0140   -0.0443 C.3       1 MOL         0.0542
+      2 Br1         0.1792   -1.9017    0.1250 Br        1 MOL        -0.0622
+      3 Br2        -0.1068    0.9104    1.6807 Br        1 MOL        -0.0622
+      4 Br3         1.1377    0.8320   -1.2955 Br        1 MOL        -0.0622
+      5 H1         -1.1047    0.1453   -0.4659 H         1 MOL         0.1325
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_7599023.mol2 b/tripos_mol2/mobley_7599023.mol2
new file mode 100644
index 00000000..700e9ff2
--- /dev/null
+++ b/tripos_mol2/mobley_7599023.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+bromobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1173
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1303
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1303
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1035
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1035
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0262
+      7 Br1         1.7418   -1.1077    4.5643 Br        1 MOL        -0.0906
+      8 H1          1.9183   -1.0201   -1.1979 H         1 MOL         0.1353
+      9 H2          0.0001    0.0000   -0.0000 H         1 MOL         0.1374
+     10 H3          3.7609   -2.0771    0.0838 H         1 MOL         0.1374
+     11 H4         -0.0837   -0.0329    2.4644 H         1 MOL         0.1458
+     12 H5          3.6935   -2.1192    2.5486 H         1 MOL         0.1458
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
diff --git a/mol2files_sybyl/mobley_7608435.mol2 b/tripos_mol2/mobley_7608435.mol2
similarity index 73%
rename from mol2files_sybyl/mobley_7608435.mol2
rename to tripos_mol2/mobley_7608435.mol2
index 8119dedd..ef77e721 100644
--- a/mol2files_sybyl/mobley_7608435.mol2
+++ b/tripos_mol2/mobley_7608435.mol2
@@ -1,39 +1,39 @@
 @<TRIPOS>MOLECULE
-methyl_octanoate
+methyl octanoate
    29    28     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          3.3842   -8.3146   -1.2415 C.2       1 MOL         0.6288
-      2 C2          0.6181    0.1201   -0.7579 C.3       1 MOL        -0.0896
-      3 C3          4.2188  -10.5123   -0.9724 C.3       1 MOL         0.1271
-      4 C4          3.0544   -7.0607   -0.4620 C.3       1 MOL        -0.1264
-      5 C5          0.9417   -1.1341   -1.5540 C.3       1 MOL        -0.0781
-      6 C6          2.5620   -5.9146   -1.3454 C.3       1 MOL        -0.0742
-      7 C7          1.4908   -2.2417   -0.6552 C.3       1 MOL        -0.0768
-      8 C8          2.3013   -4.6323   -0.5488 C.3       1 MOL        -0.0799
-      9 C9          1.7832   -3.5129   -1.4542 C.3       1 MOL        -0.0759
-     10 O1          3.2867   -8.4365   -2.4549 O.2       1 MOL        -0.5373
-     11 O2          3.8346   -9.2697   -0.3749 O.3       1 MOL        -0.4430
-     12 H1          1.5127    0.5134   -0.2646 H         1 MOL         0.0317
-     13 H2         -0.1355   -0.0854    0.0091 H         1 MOL         0.0317
-     14 H3          0.2255    0.8983   -1.4199 H         1 MOL         0.0317
-     15 H4          4.5202  -11.2150   -0.1918 H         1 MOL         0.0495
-     16 H5          5.0469  -10.3438   -1.6654 H         1 MOL         0.0495
-     17 H6          3.3664  -10.9224   -1.5192 H         1 MOL         0.0495
-     18 H7          3.9708   -6.7498    0.0523 H         1 MOL         0.0765
-     19 H8          2.2957   -7.2965    0.2928 H         1 MOL         0.0765
-     20 H9          0.0346   -1.4818   -2.0617 H         1 MOL         0.0375
-     21 H10         1.6744   -0.8876   -2.3313 H         1 MOL         0.0375
-     22 H11         1.6518   -6.2118   -1.8801 H         1 MOL         0.0539
-     23 H12         3.3261   -5.7105   -2.1055 H         1 MOL         0.0539
-     24 H13         2.4092   -1.8961   -0.1654 H         1 MOL         0.0396
-     25 H14         0.7663   -2.4645    0.1374 H         1 MOL         0.0396
-     26 H15         3.2293   -4.3088   -0.0617 H         1 MOL         0.0440
-     27 H16         1.5709   -4.8243    0.2456 H         1 MOL         0.0440
-     28 H17         2.5259   -3.2955   -2.2313 H         1 MOL         0.0393
-     29 H18         0.8702   -3.8451   -1.9630 H         1 MOL         0.0393
+      1 C1          3.3842   -8.3146   -1.2415 C.2       1 MOL         0.6278
+      2 C2          0.6181    0.1201   -0.7579 C.3       1 MOL        -0.0925
+      3 C3          4.2188  -10.5123   -0.9724 C.3       1 MOL         0.1268
+      4 C4          3.0544   -7.0607   -0.4620 C.3       1 MOL        -0.1259
+      5 C5          0.9417   -1.1341   -1.5540 C.3       1 MOL        -0.0803
+      6 C6          2.5620   -5.9146   -1.3454 C.3       1 MOL        -0.0777
+      7 C7          1.4908   -2.2417   -0.6552 C.3       1 MOL        -0.0792
+      8 C8          2.3013   -4.6323   -0.5488 C.3       1 MOL        -0.0793
+      9 C9          1.7832   -3.5129   -1.4542 C.3       1 MOL        -0.0798
+     10 O1          3.2867   -8.4365   -2.4549 O.2       1 MOL        -0.5393
+     11 O2          3.8346   -9.2697   -0.3749 O.3       1 MOL        -0.4450
+     12 H1          1.5054    0.4941   -0.2372 H         1 MOL         0.0329
+     13 H2         -0.1599   -0.0773   -0.0135 H         1 MOL         0.0329
+     14 H3          0.2577    0.9097   -1.4247 H         1 MOL         0.0329
+     15 H4          4.5611  -11.2005   -0.1957 H         1 MOL         0.0503
+     16 H5          5.0178  -10.3374   -1.6973 H         1 MOL         0.0503
+     17 H6          3.3544  -10.9435   -1.4829 H         1 MOL         0.0503
+     18 H7          3.9708   -6.7498    0.0523 H         1 MOL         0.0774
+     19 H8          2.2957   -7.2965    0.2928 H         1 MOL         0.0774
+     20 H9          0.0346   -1.4818   -2.0617 H         1 MOL         0.0393
+     21 H10         1.6744   -0.8876   -2.3313 H         1 MOL         0.0393
+     22 H11         1.6518   -6.2118   -1.8801 H         1 MOL         0.0577
+     23 H12         3.3261   -5.7105   -2.1055 H         1 MOL         0.0577
+     24 H13         2.4092   -1.8961   -0.1654 H         1 MOL         0.0399
+     25 H14         0.7663   -2.4645    0.1374 H         1 MOL         0.0399
+     26 H15         3.2293   -4.3088   -0.0617 H         1 MOL         0.0405
+     27 H16         1.5709   -4.8243    0.2456 H         1 MOL         0.0405
+     28 H17         2.5259   -3.2955   -2.2313 H         1 MOL         0.0426
+     29 H18         0.8702   -3.8451   -1.9630 H         1 MOL         0.0426
 @<TRIPOS>BOND
      1    1    4 1
      2    1   10 2
diff --git a/tripos_mol2/mobley_7608462.mol2 b/tripos_mol2/mobley_7608462.mol2
new file mode 100644
index 00000000..386a1527
--- /dev/null
+++ b/tripos_mol2/mobley_7608462.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+chlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1294
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1219
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1219
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1245
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1245
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0174
+      7 Cl1         1.7476   -1.1039    4.3957 Cl        1 MOL        -0.0969
+      8 H1          1.9184   -1.0200   -1.1979 H         1 MOL         0.1354
+      9 H2          0.0002   -0.0001   -0.0003 H         1 MOL         0.1366
+     10 H3          3.7607   -2.0771    0.0834 H         1 MOL         0.1366
+     11 H4         -0.0833   -0.0334    2.4660 H         1 MOL         0.1465
+     12 H5          3.6929   -2.1190    2.5501 H         1 MOL         0.1465
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
diff --git a/mol2files_sybyl/mobley_7610437.mol2 b/tripos_mol2/mobley_7610437.mol2
similarity index 55%
rename from mol2files_sybyl/mobley_7610437.mol2
rename to tripos_mol2/mobley_7610437.mol2
index 1b9c4f30..a51cd3a6 100644
--- a/mol2files_sybyl/mobley_7610437.mol2
+++ b/tripos_mol2/mobley_7610437.mol2
@@ -1,31 +1,31 @@
 @<TRIPOS>MOLECULE
-2_methylpentan_3_ol
+(3R)-2-methylpentan-3-ol
    21    20     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          3.2784    0.1292   -0.4291 C.3       1 MOL        -0.0902
-      2 C2         -0.5382    1.5305    1.5085 C.3       1 MOL        -0.0870
-      3 C3          0.8078    3.2558    2.7130 C.3       1 MOL        -0.0870
-      4 C4          1.9819    0.8864   -0.1674 C.3       1 MOL        -0.1087
-      5 C5          0.6961    2.4338    1.4237 C.3       1 MOL        -0.0857
-      6 C6          2.0054    1.6542    1.1619 C.3       1 MOL         0.1445
-      7 O1          3.1027    2.5655    1.1730 O.3       1 MOL        -0.6006
-      8 H1          3.2405   -0.3507   -1.4125 H         1 MOL         0.0362
-      9 H2          3.4429   -0.6540    0.3170 H         1 MOL         0.0362
-     10 H3          4.1382    0.8064   -0.4160 H         1 MOL         0.0362
-     11 H4         -0.7089    1.0005    0.5667 H         1 MOL         0.0356
-     12 H5         -0.4414    0.7872    2.3066 H         1 MOL         0.0356
-     13 H6         -1.4362    2.1239    1.7124 H         1 MOL         0.0356
-     14 H7         -0.0877    3.8692    2.8595 H         1 MOL         0.0356
-     15 H8          1.6682    3.9314    2.6696 H         1 MOL         0.0356
-     16 H9          0.9224    2.6142    3.5932 H         1 MOL         0.0356
-     17 H10         1.8137    1.5846   -0.9954 H         1 MOL         0.0436
-     18 H11         1.1647    0.1564   -0.1712 H         1 MOL         0.0436
-     19 H12         0.5444    3.1381    0.5954 H         1 MOL         0.0499
-     20 H13         2.1569    0.9449    1.9854 H         1 MOL         0.0583
-     21 H14         3.4602    2.5765    0.2720 H         1 MOL         0.3973
+      1 C1          3.2784    0.1292   -0.4291 C.3       1 MOL        -0.0967
+      2 C2         -0.5382    1.5305    1.5085 C.3       1 MOL        -0.0897
+      3 C3          0.8078    3.2558    2.7130 C.3       1 MOL        -0.0897
+      4 C4          1.9819    0.8864   -0.1674 C.3       1 MOL        -0.1176
+      5 C5          0.6961    2.4338    1.4237 C.3       1 MOL        -0.0613
+      6 C6          2.0054    1.6542    1.1619 C.3       1 MOL         0.1467
+      7 O1          3.1027    2.5655    1.1730 O.3       1 MOL        -0.6031
+      8 H1          3.4711   -0.5771    0.3850 H         1 MOL         0.0349
+      9 H2          4.1341    0.8082   -0.4898 H         1 MOL         0.0349
+     10 H3          3.2198   -0.4388   -1.3629 H         1 MOL         0.0349
+     11 H4         -0.4442    0.8035    2.3206 H         1 MOL         0.0364
+     12 H5         -1.4528    2.1097    1.6720 H         1 MOL         0.0364
+     13 H6         -0.6644    0.9629    0.5800 H         1 MOL         0.0364
+     14 H7          0.9609    2.6007    3.5774 H         1 MOL         0.0364
+     15 H8         -0.1089    3.8278    2.8896 H         1 MOL         0.0364
+     16 H9          1.6461    3.9594    2.6729 H         1 MOL         0.0364
+     17 H10         1.8137    1.5846   -0.9954 H         1 MOL         0.0512
+     18 H11         1.1647    0.1564   -0.1712 H         1 MOL         0.0512
+     19 H12         0.5444    3.1381    0.5954 H         1 MOL         0.0582
+     20 H13         2.1569    0.9449    1.9854 H         1 MOL         0.0298
+     21 H14         3.9049    2.0313    1.0696 H         1 MOL         0.3982
 @<TRIPOS>BOND
      1    1    4 1
      2    2    5 1
diff --git a/tripos_mol2/mobley_766666.mol2 b/tripos_mol2/mobley_766666.mol2
new file mode 100644
index 00000000..ece61073
--- /dev/null
+++ b/tripos_mol2/mobley_766666.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+1,1,2-trichloroethylene
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2424    0.3060    0.5885 C.2       1 MOL        -0.0690
+      2 C2          0.2375   -0.3834   -0.4499 C.2       1 MOL         0.0626
+      3 Cl1        -0.7978    1.9275    0.5399 Cl        1 MOL        -0.0647
+      4 Cl2         0.7818   -2.0179   -0.3331 Cl        1 MOL        -0.0515
+      5 Cl3         0.3333    0.3690   -2.0054 Cl        1 MOL        -0.0515
+      6 H1         -0.3287   -0.1033    1.5875 H         1 MOL         0.1740
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    2    5 1
+     5    1    6 1
diff --git a/tripos_mol2/mobley_7676709.mol2 b/tripos_mol2/mobley_7676709.mol2
new file mode 100644
index 00000000..ab709fbb
--- /dev/null
+++ b/tripos_mol2/mobley_7676709.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+(6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one
+   27    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.1233   -0.5558    0.4050 C.2       1 MOL        -0.2574
+      2 C2          0.1181   -1.2537    0.9552 C.2       1 MOL        -0.0383
+      3 C3          0.8490    0.5483   -0.5514 C.2       1 MOL         0.5672
+      4 C4         -1.3334   -0.9388    0.7020 C.3       1 MOL        -0.0589
+      5 C5         -1.5447    0.4689    0.1482 C.3       1 MOL        -0.0735
+      6 C6         -0.5893    0.7594   -1.0083 C.3       1 MOL        -0.1557
+      7 C7          0.3848   -2.4123    1.8720 C.3       1 MOL        -0.0775
+      8 C8         -2.0193    2.2370   -2.4490 C.3       1 MOL        -0.0948
+      9 C9         -0.9478    3.1623   -0.3755 C.3       1 MOL        -0.0948
+     10 C10        -0.7985    2.1772   -1.5330 C.3       1 MOL        -0.0538
+     11 O1          1.7907    1.2067   -0.9896 O.2       1 MOL        -0.5382
+     12 H1          2.1632   -0.7846    0.6112 H         1 MOL         0.1507
+     13 H2         -1.7386   -1.6799    0.0023 H         1 MOL         0.0581
+     14 H3         -1.9033   -1.0293    1.6346 H         1 MOL         0.0581
+     15 H4         -2.5858    0.5778   -0.1784 H         1 MOL         0.0502
+     16 H5         -1.3866    1.1980    0.9547 H         1 MOL         0.0502
+     17 H6         -0.7740    0.0526   -1.8275 H         1 MOL         0.0764
+     18 H7          0.4475   -2.0551    2.8969 H         1 MOL         0.0507
+     19 H8          1.3223   -2.8871    1.5921 H         1 MOL         0.0507
+     20 H9         -0.4226   -3.1355    1.7853 H         1 MOL         0.0507
+     21 H10        -2.9334    1.9589   -1.9130 H         1 MOL         0.0387
+     22 H11        -1.9028    1.5536   -3.2966 H         1 MOL         0.0387
+     23 H12        -2.1559    3.2470   -2.8496 H         1 MOL         0.0387
+     24 H13        -1.8191    2.9211    0.2430 H         1 MOL         0.0387
+     25 H14        -1.0695    4.1849   -0.7481 H         1 MOL         0.0387
+     26 H15        -0.0611    3.1437    0.2670 H         1 MOL         0.0387
+     27 H16         0.0848    2.4635   -2.1173 H         1 MOL         0.0480
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    2    7 1
+     5    3    6 1
+     6    3   11 2
+     7    4    5 1
+     8    5    6 1
+     9    6   10 1
+    10    8   10 1
+    11    9   10 1
+    12    1   12 1
+    13    4   13 1
+    14    4   14 1
+    15    5   15 1
+    16    5   16 1
+    17    6   17 1
+    18    7   18 1
+    19    7   19 1
+    20    7   20 1
+    21    8   21 1
+    22    8   22 1
+    23    8   23 1
+    24    9   24 1
+    25    9   25 1
+    26    9   26 1
+    27   10   27 1
diff --git a/tripos_mol2/mobley_7688753.mol2 b/tripos_mol2/mobley_7688753.mol2
new file mode 100644
index 00000000..abd6c5ee
--- /dev/null
+++ b/tripos_mol2/mobley_7688753.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+3-hydroxybenzaldehyde
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1063
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1068
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1843
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1163
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1642
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1104
+      7 C7         -0.3608    0.1133    2.6578 C.2       1 MOL         0.5751
+      8 O1         -1.3068    0.6540    2.0785 O.2       1 MOL        -0.5240
+      9 O2          3.8888   -2.2321    2.7055 O.3       1 MOL        -0.4958
+     10 H1          1.9183   -1.0198   -1.1978 H         1 MOL         0.1393
+     11 H2          0.0042   -0.0033   -0.0101 H         1 MOL         0.1577
+     12 H3          3.7585   -2.0758    0.0778 H         1 MOL         0.1378
+     13 H4          1.7710   -1.0984    3.7628 H         1 MOL         0.1530
+     14 H5         -0.3500    0.0718    3.7687 H         1 MOL         0.0026
+     15 H6          4.5612   -2.5837    2.1004 H         1 MOL         0.4218
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    9 1
+     9    7    8 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    9   15 1
diff --git a/tripos_mol2/mobley_7690440.mol2 b/tripos_mol2/mobley_7690440.mol2
new file mode 100644
index 00000000..5dbc6060
--- /dev/null
+++ b/tripos_mol2/mobley_7690440.mol2
@@ -0,0 +1,27 @@
+@<TRIPOS>MOLECULE
+(methyldisulfanyl)methane
+   10     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8115   -0.6598    0.3193 C.3       1 MOL        -0.0136
+      2 C2          1.5891   -4.2574    1.0432 C.3       1 MOL        -0.0136
+      3 S1          0.2411   -1.6598    1.7146 S.3       1 MOL        -0.2095
+      4 S2          1.8940   -2.8212    2.1001 S.3       1 MOL        -0.2095
+      5 H1          0.0179    0.0205    0.0005 H         1 MOL         0.0744
+      6 H2          1.0814   -1.3094   -0.5170 H         1 MOL         0.0744
+      7 H3          1.6861   -0.0752    0.6146 H         1 MOL         0.0744
+      8 H4          2.4059   -4.9758    1.1474 H         1 MOL         0.0744
+      9 H5          1.5228   -3.9422   -0.0011 H         1 MOL         0.0744
+     10 H6          0.6512   -4.7381    1.3318 H         1 MOL         0.0744
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
diff --git a/tripos_mol2/mobley_7708038.mol2 b/tripos_mol2/mobley_7708038.mol2
new file mode 100644
index 00000000..ca124e2f
--- /dev/null
+++ b/tripos_mol2/mobley_7708038.mol2
@@ -0,0 +1,29 @@
+@<TRIPOS>MOLECULE
+1-bromopropane
+   11    10     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.8961    0.1363   -0.9997 C.3       1 MOL        -0.0948
+      2 C2         -0.3515    0.1886    0.4185 C.3       1 MOL        -0.0832
+      3 C3          1.0884   -0.2893    0.4719 C.3       1 MOL        -0.0072
+      4 Br1         1.7612   -0.1528    2.2935 Br        1 MOL        -0.1802
+      5 H1         -0.2802    0.7493   -1.6653 H         1 MOL         0.0377
+      6 H2         -0.8937   -0.8890   -1.3833 H         1 MOL         0.0377
+      7 H3         -1.9219    0.5166   -1.0402 H         1 MOL         0.0377
+      8 H4         -0.9818   -0.4310    1.0679 H         1 MOL         0.0544
+      9 H5         -0.4249    1.2167    0.7933 H         1 MOL         0.0544
+     10 H6          1.7467    0.3225   -0.1510 H         1 MOL         0.0718
+     11 H7          1.1828   -1.3393    0.1817 H         1 MOL         0.0718
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
diff --git a/tripos_mol2/mobley_7732703.mol2 b/tripos_mol2/mobley_7732703.mol2
new file mode 100644
index 00000000..bb8c855a
--- /dev/null
+++ b/tripos_mol2/mobley_7732703.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+bromo(trifluoro)methane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0402   -0.0264   -0.0761 C.3       1 MOL         0.7073
+      2 F1          1.2209    0.6099   -0.2543 F         1 MOL        -0.2071
+      3 F2          0.2904   -1.3558   -0.0650 F         1 MOL        -0.2071
+      4 F3         -0.7317    0.2349   -1.1562 F         1 MOL        -0.2071
+      5 Br1        -0.8198    0.5373    1.5516 Br        1 MOL        -0.0859
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_7735340.mol2 b/tripos_mol2/mobley_7735340.mol2
new file mode 100644
index 00000000..45f2d318
--- /dev/null
+++ b/tripos_mol2/mobley_7735340.mol2
@@ -0,0 +1,26 @@
+@<TRIPOS>MOLECULE
+imidazole
+    9     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.9499   -0.7740   -0.8259 C.2       1 MOL         0.2901
+      2 C2          0.6549   -0.7784   -0.3640 C.2       1 MOL        -0.2602
+      3 C3          1.3133   -2.8020   -0.9371 C.2       1 MOL         0.3814
+      4 N1          2.3537   -2.0366   -1.1813 N.2       1 MOL        -0.6658
+      5 N2          0.2603   -2.0844   -0.4416 N.pl3     1 MOL        -0.3225
+      6 H1          2.6117    0.0744   -0.9217 H         1 MOL         0.0420
+      7 H2          0.0003   -0.0000    0.0005 H         1 MOL         0.1763
+      8 H3          1.2583   -3.8695   -1.0948 H         1 MOL         0.0597
+      9 H4         -0.6437   -2.4533   -0.1784 H         1 MOL         0.2990
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    4 1
+     3    2    5 1
+     4    3    4 2
+     5    3    5 1
+     6    1    6 1
+     7    2    7 1
+     8    3    8 1
+     9    5    9 1
diff --git a/tripos_mol2/mobley_7754849.mol2 b/tripos_mol2/mobley_7754849.mol2
new file mode 100644
index 00000000..fdea7efb
--- /dev/null
+++ b/tripos_mol2/mobley_7754849.mol2
@@ -0,0 +1,89 @@
+@<TRIPOS>MOLECULE
+diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane
+   41    40     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2851   -1.4988    4.0934 C.3       1 MOL        -0.0965
+      2 C2          4.1716   -3.6662   -0.8513 C.3       1 MOL        -0.0965
+      3 C3          0.5909    5.0659   -4.4054 C.3       1 MOL        -0.0965
+      4 C4          4.8934    0.6499   -3.0158 C.3       1 MOL        -0.0965
+      5 C5         -0.6202   -2.1745    2.7808 C.3       1 MOL         0.1317
+      6 C6          2.6614   -3.7704   -0.8598 C.3       1 MOL         0.1317
+      7 C7          0.4406    4.2875   -3.1157 C.3       1 MOL         0.1317
+      8 C8          3.4550    1.1215   -3.0369 C.3       1 MOL         0.1317
+      9 C9          0.8335   -0.3538   -0.7023 C.3       1 MOL         0.2714
+     10 O1          0.5824   -2.4441    2.0799 O.3       1 MOL        -0.4743
+     11 O2          2.1529   -3.2075    0.3380 O.3       1 MOL        -0.4743
+     12 O3          1.5998    3.4959   -2.9164 O.3       1 MOL        -0.4743
+     13 O4          3.2024    1.8851   -1.8698 O.3       1 MOL        -0.4743
+     14 P1          0.5422   -3.1750    0.6174 P.3       1 MOL         0.8085
+     15 P2          1.7285    2.5394   -1.5973 P.3       1 MOL         0.8085
+     16 S1         -0.2384   -4.9725    0.7043 S.2       1 MOL        -0.4813
+     17 S2          1.7564    3.5693    0.0710 S.2       1 MOL        -0.4813
+     18 S3         -0.2874   -1.7696   -0.7467 S.3       1 MOL        -0.2941
+     19 S4          0.2955    0.9766   -1.7997 S.3       1 MOL        -0.2941
+     20 H1          0.3439   -2.1427    4.7143 H         1 MOL         0.0575
+     21 H2          0.2402   -0.5542    3.9182 H         1 MOL         0.0575
+     22 H3         -1.1984   -1.2571    4.6471 H         1 MOL         0.0575
+     23 H4          4.4904   -2.6217   -0.7937 H         1 MOL         0.0575
+     24 H5          4.5914   -4.2114    0.0005 H         1 MOL         0.0575
+     25 H6          4.5945   -4.1152   -1.7562 H         1 MOL         0.0575
+     26 H7          1.4614    5.7263   -4.3633 H         1 MOL         0.0575
+     27 H8          0.7039    4.3856   -5.2559 H         1 MOL         0.0575
+     28 H9         -0.3020    5.6701   -4.5976 H         1 MOL         0.0575
+     29 H10         5.5822    1.4990   -2.9985 H         1 MOL         0.0575
+     30 H11         5.0815    0.0240   -2.1373 H         1 MOL         0.0575
+     31 H12         5.1111    0.0362   -3.8963 H         1 MOL         0.0575
+     32 H13        -1.2494   -1.5253    2.1647 H         1 MOL         0.0660
+     33 H14        -1.1443   -3.1185    2.9578 H         1 MOL         0.0660
+     34 H15         2.3493   -4.8174   -0.9175 H         1 MOL         0.0660
+     35 H16         2.2437   -3.2244   -1.7110 H         1 MOL         0.0660
+     36 H17        -0.4317    3.6290   -3.1644 H         1 MOL         0.0660
+     37 H18         0.3287    4.9686   -2.2669 H         1 MOL         0.0660
+     38 H19         2.7714    0.2674   -3.0542 H         1 MOL         0.0660
+     39 H20         3.2689    1.7473   -3.9148 H         1 MOL         0.0660
+     40 H21         1.8285   -0.6853   -1.0112 H         1 MOL         0.1004
+     41 H22         0.9049    0.0275    0.3192 H         1 MOL         0.1004
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    6 1
+     3    3    7 1
+     4    4    8 1
+     5    5   10 1
+     6    6   11 1
+     7    7   12 1
+     8    8   13 1
+     9    9   18 1
+    10    9   19 1
+    11   10   14 1
+    12   11   14 1
+    13   12   15 1
+    14   13   15 1
+    15   14   16 2
+    16   14   18 1
+    17   15   17 2
+    18   15   19 1
+    19    1   20 1
+    20    1   21 1
+    21    1   22 1
+    22    2   23 1
+    23    2   24 1
+    24    2   25 1
+    25    3   26 1
+    26    3   27 1
+    27    3   28 1
+    28    4   29 1
+    29    4   30 1
+    30    4   31 1
+    31    5   32 1
+    32    5   33 1
+    33    6   34 1
+    34    6   35 1
+    35    7   36 1
+    36    7   37 1
+    37    8   38 1
+    38    8   39 1
+    39    9   40 1
+    40    9   41 1
diff --git a/mol2files_sybyl/mobley_7758918.mol2 b/tripos_mol2/mobley_7758918.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_7758918.mol2
rename to tripos_mol2/mobley_7758918.mol2
index 1d886183..c78592a8 100644
--- a/mol2files_sybyl/mobley_7758918.mol2
+++ b/tripos_mol2/mobley_7758918.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-propanoic_acid
+propionic acid
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.9082   -1.5561   -2.1106 C.2       1 MOL         0.6328
-      2 C2          0.7690   -0.5809   -0.5200 C.3       1 MOL        -0.0901
-      3 C3          0.3923   -0.8062   -1.9738 C.3       1 MOL        -0.1233
-      4 O1         -1.6174   -1.9436   -1.1942 O.2       1 MOL        -0.5494
-      5 O2         -1.1977   -1.7502   -3.4230 O.3       1 MOL        -0.6106
-      6 H1          1.7150   -0.0351   -0.4515 H         1 MOL         0.0474
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0474
-      8 H3          0.8837   -1.5331    0.0086 H         1 MOL         0.0474
-      9 H4          0.2897    0.1613   -2.4762 H         1 MOL         0.0773
-     10 H5          1.1801   -1.3852   -2.4671 H         1 MOL         0.0773
-     11 H6         -2.0410   -2.2367   -3.5433 H         1 MOL         0.4439
+      1 C1         -0.9082   -1.5561   -2.1106 C.2       1 MOL         0.6335
+      2 C2          0.7690   -0.5809   -0.5200 C.3       1 MOL        -0.0930
+      3 C3          0.3923   -0.8062   -1.9738 C.3       1 MOL        -0.1262
+      4 O1         -1.6174   -1.9436   -1.1942 O.2       1 MOL        -0.5485
+      5 O2         -1.1977   -1.7502   -3.4230 O.3       1 MOL        -0.6147
+      6 H1          0.8761   -1.5384   -0.0011 H         1 MOL         0.0487
+      7 H2          1.7173   -0.0394   -0.4388 H         1 MOL         0.0487
+      8 H3          0.0031    0.0058   -0.0018 H         1 MOL         0.0487
+      9 H4          0.2897    0.1613   -2.4762 H         1 MOL         0.0792
+     10 H5          1.1801   -1.3852   -2.4671 H         1 MOL         0.0792
+     11 H6         -2.0410   -2.2367   -3.5433 H         1 MOL         0.4442
 @<TRIPOS>BOND
      1    1    3 1
      2    1    4 2
diff --git a/tripos_mol2/mobley_7768165.mol2 b/tripos_mol2/mobley_7768165.mol2
new file mode 100644
index 00000000..a87e6a5e
--- /dev/null
+++ b/tripos_mol2/mobley_7768165.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+1-bromo-2-chloro-ethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2688    0.5219    0.4902 C.3       1 MOL         0.0333
+      2 C2          0.2376   -0.5482   -0.4514 C.3       1 MOL        -0.0275
+      3 Cl1        -1.2788   -0.2086    1.7582 Cl        1 MOL        -0.1833
+      4 Br1         1.2898    0.2764   -1.8674 Br        1 MOL        -0.1596
+      5 H1          0.5554    1.0471    0.9831 H         1 MOL         0.0801
+      6 H2         -0.8793    1.2635   -0.0349 H         1 MOL         0.0801
+      7 H3         -0.5770   -1.0866   -0.9437 H         1 MOL         0.0884
+      8 H4          0.8974   -1.2623    0.0494 H         1 MOL         0.0884
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
diff --git a/tripos_mol2/mobley_7769613.mol2 b/tripos_mol2/mobley_7769613.mol2
new file mode 100644
index 00000000..1471e05c
--- /dev/null
+++ b/tripos_mol2/mobley_7769613.mol2
@@ -0,0 +1,35 @@
+@<TRIPOS>MOLECULE
+2-bromo-2-methyl-propane
+   14    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2695   -1.1203    0.8963 C.3       1 MOL        -0.0931
+      2 C2         -1.3794    0.2973   -0.3751 C.3       1 MOL        -0.0931
+      3 C3          1.0913    0.5552   -0.7955 C.3       1 MOL        -0.0931
+      4 C4          0.0165    0.2357    0.2412 C.3       1 MOL         0.0463
+      5 Br1         0.1126    1.6122    1.6510 Br        1 MOL        -0.1993
+      6 H1          1.2701   -1.1722    1.3413 H         1 MOL         0.0481
+      7 H2         -0.4550   -1.3241    1.6935 H         1 MOL         0.0481
+      8 H3          0.1910   -1.9299    0.1621 H         1 MOL         0.0481
+      9 H4         -1.5688    1.2681   -0.8476 H         1 MOL         0.0481
+     10 H5         -1.5154   -0.4731   -1.1429 H         1 MOL         0.0481
+     11 H6         -2.1508    0.1441    0.3880 H         1 MOL         0.0481
+     12 H7          0.9163    1.5276   -1.2704 H         1 MOL         0.0481
+     13 H8          1.1202   -0.1982   -1.5914 H         1 MOL         0.0481
+     14 H9          2.0838    0.5861   -0.3324 H         1 MOL         0.0481
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
diff --git a/tripos_mol2/mobley_7774695.mol2 b/tripos_mol2/mobley_7774695.mol2
new file mode 100644
index 00000000..71b97563
--- /dev/null
+++ b/tripos_mol2/mobley_7774695.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+N-methylaniline
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1733
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0947
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0947
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1886
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1886
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.1531
+      7 C7          2.9333   -1.0911    4.8984 C.3       1 MOL         0.1844
+      8 N1          1.7568   -1.1003    4.0852 N.pl3     1 MOL        -0.7508
+      9 H1          1.9184   -1.0196   -1.1980 H         1 MOL         0.1280
+     10 H2          0.0003   -0.0001   -0.0001 H         1 MOL         0.1298
+     11 H3          3.7609   -2.0773    0.0835 H         1 MOL         0.1298
+     12 H4         -0.0810   -0.0346    2.4703 H         1 MOL         0.1301
+     13 H5          3.6911   -2.1183    2.5532 H         1 MOL         0.1301
+     14 H6          3.8257   -1.0641    4.2677 H         1 MOL         0.0356
+     15 H7          2.9694   -1.9892    5.5210 H         1 MOL         0.0356
+     16 H8          2.9358   -0.2129    5.5496 H         1 MOL         0.0356
+     17 H9          0.8499   -1.1243    4.5119 H         1 MOL         0.3986
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
diff --git a/tripos_mol2/mobley_778352.mol2 b/tripos_mol2/mobley_778352.mol2
new file mode 100644
index 00000000..06b00a81
--- /dev/null
+++ b/tripos_mol2/mobley_778352.mol2
@@ -0,0 +1,37 @@
+@<TRIPOS>MOLECULE
+2-methylbut-2-ene
+   15    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.3569    0.2480    1.6461 C.2       1 MOL        -0.1766
+      2 C2         -2.4533   -0.0044    2.3864 C.2       1 MOL        -0.1167
+      3 C3         -0.9435   -0.4100    0.3920 C.3       1 MOL        -0.0599
+      4 C4         -2.7323    0.7616    3.6496 C.3       1 MOL        -0.0606
+      5 C5         -3.4775   -1.0459    2.0346 C.3       1 MOL        -0.0606
+      6 H1         -0.6780    1.0254    1.9917 H         1 MOL         0.1147
+      7 H2         -0.3058   -1.2884    0.5752 H         1 MOL         0.0395
+      8 H3         -1.7965   -0.7784   -0.1958 H         1 MOL         0.0395
+      9 H4         -0.3565    0.2515   -0.2612 H         1 MOL         0.0395
+     10 H5         -3.3278    1.6534    3.4285 H         1 MOL         0.0402
+     11 H6         -3.2895    0.1376    4.3561 H         1 MOL         0.0402
+     12 H7         -1.8145    1.0901    4.1485 H         1 MOL         0.0402
+     13 H8         -3.2088   -2.0065    2.4865 H         1 MOL         0.0402
+     14 H9         -4.4617   -0.7495    2.4120 H         1 MOL         0.0402
+     15 H10        -3.5723   -1.2044    0.9566 H         1 MOL         0.0402
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    2    5 1
+     5    1    6 1
+     6    3    7 1
+     7    3    8 1
+     8    3    9 1
+     9    4   10 1
+    10    4   11 1
+    11    4   12 1
+    12    5   13 1
+    13    5   14 1
+    14    5   15 1
diff --git a/tripos_mol2/mobley_7794077.mol2 b/tripos_mol2/mobley_7794077.mol2
new file mode 100644
index 00000000..8d91ad63
--- /dev/null
+++ b/tripos_mol2/mobley_7794077.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.1618    1.5074    2.5831 C.2       1 MOL         0.1207
+      2 C2          0.7828    0.3892    1.9521 C.2       1 MOL        -0.3729
+      3 C3          1.5361   -0.8685    2.2312 C.2       1 MOL         0.7335
+      4 C4          2.9645    0.4331    3.7937 C.2       1 MOL         0.8042
+      5 C5         -0.3527    0.3290    0.9825 C.3       1 MOL         0.7217
+      6 N1          2.2042    1.5449    3.4677 N.am      1 MOL        -0.4592
+      7 N2          2.5780   -0.7394    3.1411 N.am      1 MOL        -0.5807
+      8 O1          1.2394   -1.9284    1.6861 O.2       1 MOL        -0.5752
+      9 O2          3.9018    0.4728    4.5912 O.2       1 MOL        -0.6144
+     10 F1         -0.9310    1.5398    0.8360 F         1 MOL        -0.2295
+     11 F2          0.0668   -0.0757   -0.2350 F         1 MOL        -0.2295
+     12 F3         -1.3050   -0.5337    1.3960 F         1 MOL        -0.2295
+     13 H1          0.6610    2.4560    2.4288 H         1 MOL         0.1829
+     14 H2          2.4324    2.4316    3.9075 H         1 MOL         0.3656
+     15 H3          3.1104   -1.5787    3.3526 H         1 MOL         0.3624
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    6 1
+     3    2    3 1
+     4    2    5 1
+     5    3    7 am
+     6    3    8 2
+     7    4    6 am
+     8    4    7 am
+     9    4    9 2
+    10    5   10 1
+    11    5   11 1
+    12    5   12 1
+    13    1   13 1
+    14    6   14 1
+    15    7   15 1
diff --git a/tripos_mol2/mobley_7814642.mol2 b/tripos_mol2/mobley_7814642.mol2
new file mode 100644
index 00000000..6e01279c
--- /dev/null
+++ b/tripos_mol2/mobley_7814642.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+1,2,4-trichlorobenzene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1178
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1094
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1142
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0228
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0158
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0253
+      7 Cl1         4.2503   -2.3398   -0.2238 Cl        1 MOL        -0.0771
+      8 Cl2        -0.5980    0.2448    2.7312 Cl        1 MOL        -0.0609
+      9 Cl3         1.8039   -1.1350    4.4036 Cl        1 MOL        -0.0623
+     10 H1          1.9040   -1.0140   -1.1991 H         1 MOL         0.1555
+     11 H2          0.0074   -0.0053   -0.0167 H         1 MOL         0.1565
+     12 H3          3.6877   -2.1166    2.5616 H         1 MOL         0.1658
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    4 ar
+     5    3    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
diff --git a/tripos_mol2/mobley_7829570.mol2 b/tripos_mol2/mobley_7829570.mol2
new file mode 100644
index 00000000..6f723c98
--- /dev/null
+++ b/tripos_mol2/mobley_7829570.mol2
@@ -0,0 +1,86 @@
+@<TRIPOS>MOLECULE
+N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
+   39    39     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.5363    5.6361    2.1214 C.ar      1 MOL        -0.0163
+      2 C2         -0.0299    7.0995    3.2360 C.ar      1 MOL        -0.0163
+      3 C3          1.1670    6.9129    2.5445 C.ar      1 MOL        -0.1731
+      4 C4         -0.4883    4.7324    3.0814 C.ar      1 MOL         0.2984
+      5 C5          0.7086    4.5458    2.3898 C.ar      1 MOL        -0.1750
+      6 C6         -0.8575    6.0092    3.5045 C.ar      1 MOL        -0.1750
+      7 C7         -2.9446    0.0486    0.2970 C.3       1 MOL        -0.0981
+      8 C8         -2.3695    2.9351    5.4423 C.3       1 MOL        -0.1246
+      9 C9         -3.2280    1.4200    0.8900 C.3       1 MOL        -0.0757
+     10 C10        -2.1367    1.8377    1.8783 C.3       1 MOL        -0.1080
+     11 C11        -1.1428    2.8790    4.5969 C.3       1 MOL         0.2372
+     12 C12        -2.3629    3.2356    2.4445 C.3       1 MOL         0.2362
+     13 C13         2.0523    8.0786    2.2583 C.3       1 MOL         0.6943
+     14 N1         -1.3228    3.6343    3.3520 N.pl3     1 MOL        -0.7867
+     15 N2          1.1109    3.2548    1.9451 N.pl3     1 MOL         0.3198
+     16 N3         -2.0725    6.2307    4.2124 N.pl3     1 MOL         0.3198
+     17 O1          1.8052    2.5423    2.7069 O.3       1 MOL        -0.1784
+     18 O2         -3.1125    6.4880    3.5625 O.3       1 MOL        -0.1784
+     19 O3          0.7580    2.8708    0.8057 O.2       1 MOL        -0.1784
+     20 O4         -2.0644    6.1613    5.4635 O.2       1 MOL        -0.1784
+     21 F1          3.1888    7.7485    1.5762 F         1 MOL        -0.2248
+     22 F2          1.4535    9.0477    1.5046 F         1 MOL        -0.2248
+     23 F3          2.4761    8.7072    3.3933 F         1 MOL        -0.2248
+     24 H1          2.4716    5.4960    1.5834 H         1 MOL         0.1833
+     25 H2         -0.3126    8.0979    3.5628 H         1 MOL         0.1833
+     26 H3         -2.8699   -0.7104    1.0824 H         1 MOL         0.0364
+     27 H4         -3.7507   -0.2441   -0.3830 H         1 MOL         0.0364
+     28 H5         -2.0074    0.0515   -0.2687 H         1 MOL         0.0364
+     29 H6         -2.6096    3.9686    5.7145 H         1 MOL         0.0500
+     30 H7         -3.2240    2.4915    4.9199 H         1 MOL         0.0500
+     31 H8         -2.2083    2.3705    6.3684 H         1 MOL         0.0500
+     32 H9         -3.2964    2.1545    0.0792 H         1 MOL         0.0426
+     33 H10        -4.2029    1.3956    1.3897 H         1 MOL         0.0426
+     34 H11        -2.0842    1.1096    2.6972 H         1 MOL         0.0538
+     35 H12        -1.1656    1.8211    1.3686 H         1 MOL         0.0538
+     36 H13        -0.9088    1.8443    4.3288 H         1 MOL         0.0512
+     37 H14        -0.2869    3.3081    5.1261 H         1 MOL         0.0512
+     38 H15        -3.3164    3.2987    2.9782 H         1 MOL         0.0548
+     39 H16        -2.3775    3.9700    1.6329 H         1 MOL         0.0548
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    3 ar
+     4    2    6 ar
+     5    3   13 1
+     6    4    5 ar
+     7    4    6 ar
+     8    4   14 1
+     9    5   15 1
+    10    6   16 1
+    11    7    9 1
+    12    8   11 1
+    13    9   10 1
+    14   10   12 1
+    15   11   14 1
+    16   12   14 1
+    17   13   21 1
+    18   13   22 1
+    19   13   23 1
+    20   15   17 1
+    21   15   19 2
+    22   16   18 1
+    23   16   20 2
+    24    1   24 1
+    25    2   25 1
+    26    7   26 1
+    27    7   27 1
+    28    7   28 1
+    29    8   29 1
+    30    8   30 1
+    31    8   31 1
+    32    9   32 1
+    33    9   33 1
+    34   10   34 1
+    35   10   35 1
+    36   11   36 1
+    37   11   37 1
+    38   12   38 1
+    39   12   39 1
diff --git a/tripos_mol2/mobley_7859387.mol2 b/tripos_mol2/mobley_7859387.mol2
new file mode 100644
index 00000000..950110cd
--- /dev/null
+++ b/tripos_mol2/mobley_7859387.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+heptanal
+   22    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          3.9871   -0.7779    0.6849 C.2       1 MOL         0.5631
+      2 C2         -3.5184   -0.1737    0.1176 C.3       1 MOL        -0.0928
+      3 C3          2.8539   -0.1863   -0.1117 C.3       1 MOL        -0.1979
+      4 C4         -2.1798    0.2447   -0.4690 C.3       1 MOL        -0.0795
+      5 C5          1.4998   -0.5915    0.4617 C.3       1 MOL        -0.0767
+      6 C6         -1.0132   -0.3836    0.2930 C.3       1 MOL        -0.0796
+      7 C7          0.3307    0.0137   -0.3211 C.3       1 MOL        -0.0775
+      8 O1          3.8196   -1.4449    1.7011 O.2       1 MOL        -0.5236
+      9 H1          5.0033   -0.5422    0.3251 H         1 MOL        -0.0107
+     10 H2         -3.6177   -1.2635    0.0958 H         1 MOL         0.0331
+     11 H3         -4.3481    0.2547   -0.4536 H         1 MOL         0.0331
+     12 H4         -3.6108    0.1550    1.1576 H         1 MOL         0.0331
+     13 H5          2.9601    0.9030   -0.1414 H         1 MOL         0.0660
+     14 H6          2.9487   -0.5642   -1.1353 H         1 MOL         0.0660
+     15 H7         -2.0996    1.3375   -0.4382 H         1 MOL         0.0379
+     16 H8         -2.1401   -0.0539   -1.5230 H         1 MOL         0.0379
+     17 H9          1.4221   -1.6850    0.4344 H         1 MOL         0.0536
+     18 H10         1.4321   -0.2900    1.5141 H         1 MOL         0.0536
+     19 H11        -1.0458   -0.0656    1.3422 H         1 MOL         0.0422
+     20 H12        -1.1136   -1.4757    0.2829 H         1 MOL         0.0422
+     21 H13         0.3722   -0.3259   -1.3633 H         1 MOL         0.0382
+     22 H14         0.4153    1.1068   -0.3337 H         1 MOL         0.0382
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    8 2
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    7 1
+     7    6    7 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    5   18 1
+    18    6   19 1
+    19    6   20 1
+    20    7   21 1
+    21    7   22 1
diff --git a/tripos_mol2/mobley_7860938.mol2 b/tripos_mol2/mobley_7860938.mol2
new file mode 100644
index 00000000..8a1133c3
--- /dev/null
+++ b/tripos_mol2/mobley_7860938.mol2
@@ -0,0 +1,63 @@
+@<TRIPOS>MOLECULE
+N-butylbutan-1-amine
+   28    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -6.1756    2.6138    2.8731 C.3       1 MOL        -0.0924
+      2 C2          3.5584    4.5787    3.9222 C.3       1 MOL        -0.0924
+      3 C3         -4.8364    2.7234    2.1608 C.3       1 MOL        -0.0794
+      4 C4          2.4694    4.1355    2.9576 C.3       1 MOL        -0.0794
+      5 C5         -3.7302    3.1743    3.1173 C.3       1 MOL        -0.0831
+      6 C6          1.1063    4.0620    3.6496 C.3       1 MOL        -0.0831
+      7 C7         -2.3629    3.2356    2.4445 C.3       1 MOL         0.1704
+      8 C8         -0.0169    3.6778    2.6921 C.3       1 MOL         0.1704
+      9 N1         -1.3228    3.6343    3.3520 N.3       1 MOL        -0.8340
+     10 H1         -6.4625    3.5719    3.3183 H         1 MOL         0.0335
+     11 H2         -6.9578    2.3198    2.1661 H         1 MOL         0.0335
+     12 H3         -6.1370    1.8627    3.6684 H         1 MOL         0.0335
+     13 H4          3.6308    3.8939    4.7733 H         1 MOL         0.0335
+     14 H5          4.5288    4.5956    3.4161 H         1 MOL         0.0335
+     15 H6          3.3579    5.5842    4.3057 H         1 MOL         0.0335
+     16 H7         -4.5796    1.7498    1.7276 H         1 MOL         0.0388
+     17 H8         -4.9330    3.4330    1.3313 H         1 MOL         0.0388
+     18 H9          2.4235    4.8406    2.1196 H         1 MOL         0.0388
+     19 H10         2.7382    3.1568    2.5447 H         1 MOL         0.0388
+     20 H11        -3.9828    4.1570    3.5343 H         1 MOL         0.0461
+     21 H12        -3.6739    2.4717    3.9576 H         1 MOL         0.0461
+     22 H13         1.1520    3.3419    4.4759 H         1 MOL         0.0461
+     23 H14         0.8724    5.0405    4.0864 H         1 MOL         0.0461
+     24 H15        -2.3638    3.9384    1.6055 H         1 MOL         0.0261
+     25 H16        -2.0903    2.2473    2.0607 H         1 MOL         0.0261
+     26 H17         0.1638    2.6973    2.2404 H         1 MOL         0.0261
+     27 H18        -0.0904    4.4155    1.8867 H         1 MOL         0.0261
+     28 H19        -1.5220    4.5661    3.7335 H         1 MOL         0.3580
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    7 1
+     6    6    8 1
+     7    7    9 1
+     8    8    9 1
+     9    1   10 1
+    10    1   11 1
+    11    1   12 1
+    12    2   13 1
+    13    2   14 1
+    14    2   15 1
+    15    3   16 1
+    16    3   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
+    22    6   23 1
+    23    7   24 1
+    24    7   25 1
+    25    8   26 1
+    26    8   27 1
+    27    9   28 1
diff --git a/tripos_mol2/mobley_7869158.mol2 b/tripos_mol2/mobley_7869158.mol2
new file mode 100644
index 00000000..2fa87f6a
--- /dev/null
+++ b/tripos_mol2/mobley_7869158.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+[(1S)-1-methylpropyl] nitrate
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9784   -0.0326   -0.2360 C.3       1 MOL        -0.0951
+      2 C2          1.0608    0.9421   -3.9925 C.3       1 MOL        -0.1334
+      3 C3          1.4098    0.6794   -1.5114 C.3       1 MOL        -0.0791
+      4 C4          0.6395    0.1877   -2.7386 C.3       1 MOL         0.1559
+      5 N1         -1.5758   -0.4384   -3.3394 N.pl3     1 MOL         0.3694
+      6 O1         -0.9235   -1.1781   -4.0772 O.3       1 MOL        -0.1709
+      7 O2         -2.7982   -0.3283   -3.2196 O.2       1 MOL        -0.1709
+      8 O3         -0.7550    0.3897   -2.5267 O.3       1 MOL        -0.3711
+      9 H1         -0.0930    0.1019   -0.0565 H         1 MOL         0.0448
+     10 H2          1.5239    0.3435    0.6351 H         1 MOL         0.0448
+     11 H3          1.1759   -1.1062   -0.3184 H         1 MOL         0.0448
+     12 H4          0.9007    2.0196   -3.8742 H         1 MOL         0.0594
+     13 H5          2.1149    0.7666   -4.2274 H         1 MOL         0.0594
+     14 H6          0.4568    0.6272   -4.8504 H         1 MOL         0.0594
+     15 H7          2.4847    0.5237   -1.6590 H         1 MOL         0.0586
+     16 H8          1.2456    1.7551   -1.3741 H         1 MOL         0.0586
+     17 H9          0.8085   -0.8858   -2.8804 H         1 MOL         0.0655
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    4 1
+     4    4    8 1
+     5    5    6 1
+     6    5    7 2
+     7    5    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
diff --git a/tripos_mol2/mobley_7893124.mol2 b/tripos_mol2/mobley_7893124.mol2
new file mode 100644
index 00000000..7de63624
--- /dev/null
+++ b/tripos_mol2/mobley_7893124.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+tert-butylbenzene
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.1406   -2.8050    3.6043 C.ar      1 MOL        -0.1337
+      2 C2         -0.9830   -2.0536    3.4020 C.ar      1 MOL        -0.1299
+      3 C3         -3.2818   -2.5459    2.8452 C.ar      1 MOL        -0.1299
+      4 C4         -0.9665   -1.0431    2.4406 C.ar      1 MOL        -0.1283
+      5 C5         -3.2653   -1.5355    1.8838 C.ar      1 MOL        -0.1283
+      6 C6         -2.1077   -0.7840    1.6815 C.ar      1 MOL        -0.0642
+      7 C7         -1.0055    0.0255   -0.4341 C.3       1 MOL        -0.0857
+      8 C8         -1.7775    1.6835    1.2954 C.3       1 MOL        -0.0857
+      9 C9         -3.4286    0.4950   -0.1338 C.3       1 MOL        -0.0857
+     10 C10        -2.0904    0.3299    0.6216 C.3       1 MOL        -0.0096
+     11 H1         -2.1528   -3.5926    4.3521 H         1 MOL         0.1292
+     12 H2         -0.0940   -2.2559    3.9922 H         1 MOL         0.1299
+     13 H3         -4.1829   -3.1314    3.0017 H         1 MOL         0.1299
+     14 H4         -0.0601   -0.4627    2.2899 H         1 MOL         0.1308
+     15 H5         -4.1592   -1.3406    1.2971 H         1 MOL         0.1308
+     16 H6         -0.9722    0.8062   -1.2031 H         1 MOL         0.0367
+     17 H7         -0.0039   -0.0333    0.0056 H         1 MOL         0.0367
+     18 H8         -1.2009   -0.9294   -0.9363 H         1 MOL         0.0367
+     19 H9         -1.7547    2.5093    0.5760 H         1 MOL         0.0367
+     20 H10        -2.5344    1.9349    2.0476 H         1 MOL         0.0367
+     21 H11        -0.8033    1.6580    1.7980 H         1 MOL         0.0367
+     22 H12        -3.3662    1.2993   -0.8768 H         1 MOL         0.0367
+     23 H13        -3.7038   -0.4195   -0.6722 H         1 MOL         0.0367
+     24 H14        -4.2482    0.7498    0.5482 H         1 MOL         0.0367
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6   10 1
+     8    7   10 1
+     9    8   10 1
+    10    9   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    5   15 1
+    16    7   16 1
+    17    7   17 1
+    18    7   18 1
+    19    8   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24    9   24 1
diff --git a/tripos_mol2/mobley_7912193.mol2 b/tripos_mol2/mobley_7912193.mol2
new file mode 100644
index 00000000..aec767c6
--- /dev/null
+++ b/tripos_mol2/mobley_7912193.mol2
@@ -0,0 +1,64 @@
+@<TRIPOS>MOLECULE
+butyl 4-hydroxybenzoate
+   28    28     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -5.5939   -3.2691   -3.6071 C.ar      1 MOL        -0.0524
+      2 C2         -6.5308   -2.7248   -1.4477 C.ar      1 MOL        -0.0524
+      3 C3         -6.8594   -3.1607   -4.1835 C.ar      1 MOL        -0.1898
+      4 C4         -7.7963   -2.6164   -2.0241 C.ar      1 MOL        -0.1898
+      5 C5         -5.4295   -3.0512   -2.2391 C.ar      1 MOL        -0.1485
+      6 C6         -7.9606   -2.8344   -3.3920 C.ar      1 MOL         0.1439
+      7 C7         -4.0825   -3.1663   -1.6254 C.2       1 MOL         0.6504
+      8 C8         -2.1122   -2.3902    4.1564 C.3       1 MOL        -0.0929
+      9 C9         -1.8649   -2.7393    2.6975 C.3       1 MOL        -0.0785
+     10 C10        -3.1547   -2.6879    1.8837 C.3       1 MOL        -0.1162
+     11 C11        -2.9046   -2.9946    0.4140 C.3       1 MOL         0.1390
+     12 O1         -3.0786   -3.4482   -2.2611 O.2       1 MOL        -0.5293
+     13 O2         -9.1956   -2.7287   -3.9542 O.3       1 MOL        -0.4925
+     14 O3         -4.1377   -2.9159   -0.2877 O.3       1 MOL        -0.4317
+     15 H1         -4.7430   -3.5237   -4.2338 H         1 MOL         0.1458
+     16 H2         -6.4132   -2.5529   -0.3808 H         1 MOL         0.1458
+     17 H3         -6.9810   -3.3318   -5.2496 H         1 MOL         0.1489
+     18 H4         -8.6505   -2.3622   -1.4024 H         1 MOL         0.1489
+     19 H5         -2.8410   -3.0728    4.6051 H         1 MOL         0.0337
+     20 H6         -1.1853   -2.4474    4.7360 H         1 MOL         0.0337
+     21 H7         -2.5037   -1.3717    4.2412 H         1 MOL         0.0337
+     22 H8         -1.1326   -2.0389    2.2793 H         1 MOL         0.0415
+     23 H9         -1.4259   -3.7420    2.6374 H         1 MOL         0.0415
+     24 H10        -3.8856   -3.4013    2.2844 H         1 MOL         0.0606
+     25 H11        -3.6215   -1.6989    1.9739 H         1 MOL         0.0606
+     26 H12        -2.2086   -2.2716   -0.0231 H         1 MOL         0.0615
+     27 H13        -2.4969   -4.0028    0.2890 H         1 MOL         0.0615
+     28 H14        -9.1480   -2.9078   -4.9068 H         1 MOL         0.4229
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6   13 1
+     9    7   12 2
+    10    7   14 1
+    11    8    9 1
+    12    9   10 1
+    13   10   11 1
+    14   11   14 1
+    15    1   15 1
+    16    2   16 1
+    17    3   17 1
+    18    4   18 1
+    19    8   19 1
+    20    8   20 1
+    21    8   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
+    25   10   25 1
+    26   11   26 1
+    27   11   27 1
+    28   13   28 1
diff --git a/tripos_mol2/mobley_7913234.mol2 b/tripos_mol2/mobley_7913234.mol2
new file mode 100644
index 00000000..41a74b29
--- /dev/null
+++ b/tripos_mol2/mobley_7913234.mol2
@@ -0,0 +1,57 @@
+@<TRIPOS>MOLECULE
+(2S)-1-butoxypropan-2-ol
+   25    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -7.2031    4.0562   -2.2768 C.3       1 MOL        -0.0910
+      2 C2         -4.4494   -3.0691    1.7694 C.3       1 MOL        -0.1271
+      3 C3         -6.8891    3.3356   -0.9755 C.3       1 MOL        -0.0794
+      4 C4         -6.4271    1.9031   -1.2269 C.3       1 MOL        -0.0843
+      5 C5         -6.0704    1.1916    0.0705 C.3       1 MOL         0.1324
+      6 C6         -5.2865   -0.8451    0.9423 C.3       1 MOL         0.1308
+      7 C7         -4.8106   -2.2375    0.5479 C.3       1 MOL         0.1403
+      8 O1         -3.6530   -2.0985   -0.2745 O.3       1 MOL        -0.6076
+      9 O2         -5.6355   -0.1266   -0.2333 O.3       1 MOL        -0.4270
+     10 H1         -7.9789    3.5282   -2.8404 H         1 MOL         0.0347
+     11 H2         -7.5510    5.0765   -2.0860 H         1 MOL         0.0347
+     12 H3         -6.3078    4.1142   -2.9036 H         1 MOL         0.0347
+     13 H4         -3.6826   -2.5624    2.3653 H         1 MOL         0.0468
+     14 H5         -5.3234   -3.2431    2.4045 H         1 MOL         0.0468
+     15 H6         -4.0296   -4.0372    1.4749 H         1 MOL         0.0468
+     16 H7         -6.1108    3.8887   -0.4369 H         1 MOL         0.0383
+     17 H8         -7.7832    3.3330   -0.3413 H         1 MOL         0.0383
+     18 H9         -7.2094    1.3374   -1.7481 H         1 MOL         0.0538
+     19 H10        -5.5572    1.8965   -1.8957 H         1 MOL         0.0538
+     20 H11        -5.2619    1.7132    0.5926 H         1 MOL         0.0273
+     21 H12        -6.9396    1.1274    0.7328 H         1 MOL         0.0273
+     22 H13        -6.1745   -0.8959    1.5811 H         1 MOL         0.0402
+     23 H14        -4.4967   -0.2899    1.4577 H         1 MOL         0.0402
+     24 H15        -5.5776   -2.7442   -0.0481 H         1 MOL         0.0448
+     25 H16        -3.3862   -2.9955   -0.5270 H         1 MOL         0.4043
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    7 1
+     3    3    4 1
+     4    4    5 1
+     5    5    9 1
+     6    6    7 1
+     7    6    9 1
+     8    7    8 1
+     9    1   10 1
+    10    1   11 1
+    11    1   12 1
+    12    2   13 1
+    13    2   14 1
+    14    2   15 1
+    15    3   16 1
+    16    3   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
+    22    6   23 1
+    23    7   24 1
+    24    8   25 1
diff --git a/mol2files_sybyl/mobley_7943327.mol2 b/tripos_mol2/mobley_7943327.mol2
similarity index 63%
rename from mol2files_sybyl/mobley_7943327.mol2
rename to tripos_mol2/mobley_7943327.mol2
index 8be13410..e2207150 100644
--- a/mol2files_sybyl/mobley_7943327.mol2
+++ b/tripos_mol2/mobley_7943327.mol2
@@ -1,27 +1,27 @@
 @<TRIPOS>MOLECULE
-ethyl_propanoate
+ethyl propanoate
    17    16     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -2.0715    1.2977    2.4497 C.2       1 MOL         0.6306
-      2 C2         -0.8816    0.5302    0.3734 C.3       1 MOL        -0.0892
-      3 C3         -2.8772    1.8005    5.9866 C.3       1 MOL        -0.1132
-      4 C4         -0.8823    0.5514    1.8920 C.3       1 MOL        -0.1251
-      5 C5         -3.0831    1.9316    4.4926 C.3       1 MOL         0.1394
-      6 O1         -2.9385    1.8436    1.7813 O.2       1 MOL        -0.5417
-      7 O2         -2.0159    1.2612    3.8143 O.3       1 MOL        -0.4454
-      8 H1         -0.8507    1.5461   -0.0343 H         1 MOL         0.0461
-      9 H2         -0.0095   -0.0152    0.0001 H         1 MOL         0.0461
-     10 H3         -1.7823    0.0419   -0.0133 H         1 MOL         0.0461
-     11 H4         -3.6774    2.3038    6.5364 H         1 MOL         0.0470
-     12 H5         -2.8539    0.7464    6.2821 H         1 MOL         0.0470
-     13 H6         -1.9170    2.2355    6.2834 H         1 MOL         0.0470
-     14 H7          0.0313    1.0393    2.2480 H         1 MOL         0.0753
-     15 H8         -0.9104   -0.4767    2.2684 H         1 MOL         0.0753
-     16 H9         -3.0827    2.9847    4.1961 H         1 MOL         0.0575
-     17 H10        -4.0319    1.4756    4.1943 H         1 MOL         0.0575
+      1 C1         -2.0715    1.2977    2.4497 C.2       1 MOL         0.6415
+      2 C2         -0.8816    0.5302    0.3734 C.3       1 MOL        -0.0956
+      3 C3         -2.8772    1.8005    5.9866 C.3       1 MOL        -0.1312
+      4 C4         -0.8823    0.5514    1.8920 C.3       1 MOL        -0.1386
+      5 C5         -3.0831    1.9316    4.4926 C.3       1 MOL         0.1554
+      6 O1         -2.9385    1.8436    1.7813 O.2       1 MOL        -0.5008
+      7 O2         -2.0159    1.2612    3.8143 O.3       1 MOL        -0.4768
+      8 H1         -1.7850    0.0473   -0.0137 H         1 MOL         0.0468
+      9 H2         -0.8422    1.5497   -0.0221 H         1 MOL         0.0468
+     10 H3         -0.0168   -0.0202   -0.0117 H         1 MOL         0.0468
+     11 H4         -2.8766    0.7498    6.2897 H         1 MOL         0.0519
+     12 H5         -1.9276    2.2556    6.2868 H         1 MOL         0.0519
+     13 H6         -3.6683    2.3252    6.5326 H         1 MOL         0.0519
+     14 H7          0.0313    1.0393    2.2480 H         1 MOL         0.0777
+     15 H8         -0.9104   -0.4767    2.2684 H         1 MOL         0.0777
+     16 H9         -3.0827    2.9847    4.1961 H         1 MOL         0.0474
+     17 H10        -4.0319    1.4756    4.1943 H         1 MOL         0.0474
 @<TRIPOS>BOND
      1    1    4 1
      2    1    6 2
diff --git a/tripos_mol2/mobley_7977115.mol2 b/tripos_mol2/mobley_7977115.mol2
new file mode 100644
index 00000000..69a00605
--- /dev/null
+++ b/tripos_mol2/mobley_7977115.mol2
@@ -0,0 +1,49 @@
+@<TRIPOS>MOLECULE
+(3S)-hexan-3-ol
+   21    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9074   -0.3381    0.3511 C.3       1 MOL        -0.0918
+      2 C2         -0.8002   -1.8023    5.3370 C.3       1 MOL        -0.0903
+      3 C3          1.2136    0.1404    1.7619 C.3       1 MOL        -0.0786
+      4 C4         -0.6283   -0.2989    5.1946 C.3       1 MOL        -0.1149
+      5 C5          0.1532   -0.3405    2.7584 C.3       1 MOL        -0.0703
+      6 C6          0.4585    0.1093    4.1927 C.3       1 MOL         0.1414
+      7 O1          0.5622    1.5341    4.2072 O.3       1 MOL        -0.6020
+      8 H1         -0.0735    0.0178    0.0200 H         1 MOL         0.0316
+      9 H2          1.6609    0.0212   -0.3570 H         1 MOL         0.0316
+     10 H3          0.9014   -1.4320    0.3151 H         1 MOL         0.0316
+     11 H4         -1.0482   -2.2623    4.3753 H         1 MOL         0.0360
+     12 H5          0.1299   -2.2534    5.6977 H         1 MOL         0.0360
+     13 H6         -1.5865   -2.0517    6.0549 H         1 MOL         0.0360
+     14 H7          2.1999   -0.2327    2.0613 H         1 MOL         0.0475
+     15 H8          1.2663    1.2350    1.7608 H         1 MOL         0.0475
+     16 H9         -0.3813    0.1218    6.1778 H         1 MOL         0.0446
+     17 H10        -1.5853    0.1582    4.9135 H         1 MOL         0.0446
+     18 H11        -0.8215    0.0582    2.4499 H         1 MOL         0.0465
+     19 H12         0.0934   -1.4332    2.7108 H         1 MOL         0.0465
+     20 H13         1.4274   -0.2956    4.5080 H         1 MOL         0.0304
+     21 H14         0.8006    1.7811    5.1132 H         1 MOL         0.3961
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    6 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
+    20    7   21 1
diff --git a/tripos_mol2/mobley_7983227.mol2 b/tripos_mol2/mobley_7983227.mol2
new file mode 100644
index 00000000..e8fbe99c
--- /dev/null
+++ b/tripos_mol2/mobley_7983227.mol2
@@ -0,0 +1,43 @@
+@<TRIPOS>MOLECULE
+(2R)-2-methylbutan-1-ol
+   18    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3010    1.7684    2.0486 C.3       1 MOL        -0.0914
+      2 C2          3.4203    2.0803   -1.1965 C.3       1 MOL        -0.0897
+      3 C3          2.4492    2.1207    1.1138 C.3       1 MOL        -0.0760
+      4 C4          2.1012    0.0841   -0.4120 C.3       1 MOL         0.1326
+      5 C5          2.2498    1.6090   -0.3259 C.3       1 MOL        -0.0616
+      6 O1          3.2765   -0.5652    0.0520 O.3       1 MOL        -0.5992
+      7 H1          0.3524    2.1801    1.6925 H         1 MOL         0.0319
+      8 H2          1.1944    0.6838    2.1496 H         1 MOL         0.0319
+      9 H3          1.4874    2.1842    3.0442 H         1 MOL         0.0319
+     10 H4          4.3733    1.6680   -0.8485 H         1 MOL         0.0378
+     11 H5          3.4981    3.1724   -1.1848 H         1 MOL         0.0378
+     12 H6          3.2787    1.7693   -2.2370 H         1 MOL         0.0378
+     13 H7          3.3680    1.6818    1.5231 H         1 MOL         0.0469
+     14 H8          2.5950    3.2075    1.1183 H         1 MOL         0.0469
+     15 H9          1.9120   -0.2340   -1.4419 H         1 MOL         0.0204
+     16 H10         1.2577   -0.2525    0.2007 H         1 MOL         0.0204
+     17 H11         1.3337    2.0583   -0.7308 H         1 MOL         0.0450
+     18 H12         3.1197   -1.5202   -0.0277 H         1 MOL         0.3969
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    5 1
+     3    3    5 1
+     4    4    5 1
+     5    4    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    6   18 1
diff --git a/tripos_mol2/mobley_7988076.mol2 b/tripos_mol2/mobley_7988076.mol2
new file mode 100644
index 00000000..d91e35e8
--- /dev/null
+++ b/tripos_mol2/mobley_7988076.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+4-hydroxybenzaldehyde
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0410
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0410
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.2030
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.2030
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2344
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1568
+      7 C7          4.0457   -2.2285   -0.0938 C.2       1 MOL         0.5806
+      8 O1          4.9919   -2.7686    0.4860 O.2       1 MOL        -0.5321
+      9 O2         -0.2886    0.0750    2.6125 O.3       1 MOL        -0.4905
+     10 H1          1.9078   -1.0136   -1.1990 H         1 MOL         0.1464
+     11 H2          3.6806   -2.1126    2.5729 H         1 MOL         0.1464
+     12 H3          0.0026   -0.0015   -0.0059 H         1 MOL         0.1481
+     13 H4          1.7717   -1.0984    3.7617 H         1 MOL         0.1481
+     14 H5          4.0357   -2.1871   -1.2048 H         1 MOL        -0.0052
+     15 H6         -0.9231    0.4452    1.9782 H         1 MOL         0.4238
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    9 1
+     9    7    8 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    9   15 1
diff --git a/tripos_mol2/mobley_8006582.mol2 b/tripos_mol2/mobley_8006582.mol2
new file mode 100644
index 00000000..5f838c99
--- /dev/null
+++ b/tripos_mol2/mobley_8006582.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+cyclopentane
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2457    0.8538   -0.9315 C.3       1 MOL        -0.0803
+      2 C2         -1.2679    0.0346   -0.1465 C.3       1 MOL        -0.0803
+      3 C3          1.1261    0.4809   -0.3704 C.3       1 MOL        -0.0803
+      4 C4         -0.4578   -1.0394    0.5622 C.3       1 MOL        -0.0803
+      5 C5          0.8452   -0.3299    0.8861 C.3       1 MOL        -0.0803
+      6 H1         -0.2939    0.6216   -2.0010 H         1 MOL         0.0401
+      7 H2         -0.4438    1.9254   -0.8209 H         1 MOL         0.0401
+      8 H3         -1.7643    0.6757    0.5918 H         1 MOL         0.0401
+      9 H4         -2.0428   -0.3896   -0.7920 H         1 MOL         0.0401
+     10 H5          1.6661   -0.1349   -1.0998 H         1 MOL         0.0401
+     11 H6          1.7403    1.3619   -0.1613 H         1 MOL         0.0401
+     12 H7         -0.9615   -1.4188    1.4556 H         1 MOL         0.0401
+     13 H8         -0.2738   -1.8833   -0.1131 H         1 MOL         0.0401
+     14 H9          1.6549   -1.0272    1.1195 H         1 MOL         0.0401
+     15 H10         0.7094    0.3391    1.7440 H         1 MOL         0.0401
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    1    6 1
+     7    1    7 1
+     8    2    8 1
+     9    2    9 1
+    10    3   10 1
+    11    3   11 1
+    12    4   12 1
+    13    4   13 1
+    14    5   14 1
+    15    5   15 1
diff --git a/tripos_mol2/mobley_8011706.mol2 b/tripos_mol2/mobley_8011706.mol2
new file mode 100644
index 00000000..ac853cde
--- /dev/null
+++ b/tripos_mol2/mobley_8011706.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+N,N-dimethylformamide
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.8181   -1.4424    0.2525 C.2       1 MOL         0.6596
+      2 C2          0.9276   -0.0771   -0.5743 C.3       1 MOL         0.0822
+      3 C3          0.7832   -2.5563   -0.6072 C.3       1 MOL         0.0822
+      4 N1          1.5475   -1.3611   -0.2934 N.am      1 MOL        -0.4979
+      5 O1          3.4459   -2.4573    0.5336 O.2       1 MOL        -0.6010
+      6 H1          3.2559   -0.4462    0.4290 H         1 MOL         0.0285
+      7 H2          1.1719    0.2439   -1.5903 H         1 MOL         0.0411
+      8 H3          1.2874    0.6784    0.1295 H         1 MOL         0.0411
+      9 H4         -0.1591   -0.1535   -0.4811 H         1 MOL         0.0411
+     10 H5          0.1810   -2.8543    0.2550 H         1 MOL         0.0411
+     11 H6          1.4561   -3.3779   -0.8673 H         1 MOL         0.0411
+     12 H7          0.1171   -2.3677   -1.4534 H         1 MOL         0.0411
+@<TRIPOS>BOND
+     1    1    4 am
+     2    1    5 2
+     3    2    4 1
+     4    3    4 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
+    11    3   12 1
diff --git a/mol2files_sybyl/mobley_8048190.mol2 b/tripos_mol2/mobley_8048190.mol2
similarity index 52%
rename from mol2files_sybyl/mobley_8048190.mol2
rename to tripos_mol2/mobley_8048190.mol2
index 0b399fd4..9d1668fe 100644
--- a/mol2files_sybyl/mobley_8048190.mol2
+++ b/tripos_mol2/mobley_8048190.mol2
@@ -1,19 +1,19 @@
 @<TRIPOS>MOLECULE
-ethanamide
+acetamide
     9     8     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.1143   -1.7345    0.5269 C.2       1 MOL         0.6519
-      2 C2          0.0085   -1.0706   -0.2216 C.3       1 MOL        -0.1697
-      3 N1         -0.6961   -2.4994    1.5900 N.am      1 MOL        -0.6824
-      4 O1         -2.2913   -1.5797    0.2102 O.2       1 MOL        -0.6112
-      5 H1         -0.1375   -1.2227   -1.2946 H         1 MOL         0.0639
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0639
-      7 H3          0.9824   -1.4823    0.0568 H         1 MOL         0.0639
-      8 H4         -1.3939   -2.9793    2.1489 H         1 MOL         0.3099
-      9 H5          0.2824   -2.6032    1.8382 H         1 MOL         0.3099
+      1 C1         -1.1143   -1.7345    0.5269 C.2       1 MOL         0.6564
+      2 C2          0.0085   -1.0706   -0.2216 C.3       1 MOL        -0.1720
+      3 N1         -0.6961   -2.4994    1.5900 N.am      1 MOL        -0.6819
+      4 O1         -2.2913   -1.5797    0.2102 O.2       1 MOL        -0.6154
+      5 H1          0.3485   -1.7355   -1.0204 H         1 MOL         0.0646
+      6 H2         -0.3565   -0.1357   -0.6552 H         1 MOL         0.0646
+      7 H3          0.8581   -0.8507    0.4305 H         1 MOL         0.0646
+      8 H4          0.2977   -2.5591    1.7858 H         1 MOL         0.3095
+      9 H5         -1.3415   -3.0066    2.1868 H         1 MOL         0.3095
 @<TRIPOS>BOND
      1    1    2 1
      2    1    3 am
diff --git a/tripos_mol2/mobley_8052240.mol2 b/tripos_mol2/mobley_8052240.mol2
new file mode 100644
index 00000000..0c75fc6c
--- /dev/null
+++ b/tripos_mol2/mobley_8052240.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+1-aminoanthracene-9,10-dione
+   26    28     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2904   -1.6865   -0.3516 C.ar      1 MOL        -0.1200
+      2 C2          0.9563   -0.4630    0.2256 C.ar      1 MOL        -0.1180
+      3 C3          7.7766   -1.5826    3.1822 C.ar      1 MOL        -0.0621
+      4 C4          2.5179   -2.2839   -0.0640 C.ar      1 MOL        -0.0863
+      5 C5          1.8484    0.1684    1.0928 C.ar      1 MOL        -0.0884
+      6 C6          6.8845   -2.2140    2.3149 C.ar      1 MOL        -0.1507
+      7 C7          7.4425   -0.3591    3.7594 C.ar      1 MOL        -0.2126
+      8 C8          3.4160   -1.6538    0.8057 C.ar      1 MOL        -0.1279
+      9 C9          3.0812   -0.4277    1.3842 C.ar      1 MOL        -0.1263
+     10 C10         5.6516   -1.6180    2.0237 C.ar      1 MOL        -0.0734
+     11 C11         5.3168   -0.3919    2.6022 C.ar      1 MOL        -0.2340
+     12 C12         6.2150    0.2382    3.4720 C.ar      1 MOL         0.2607
+     13 C13         4.7134   -2.2938    1.1043 C.2       1 MOL         0.5826
+     14 C14         4.0194    0.2481    2.3036 C.2       1 MOL         0.6029
+     15 N1          5.9467    1.4787    4.0953 N.pl3     1 MOL        -0.8692
+     16 O1          5.0075   -3.3691    0.5970 O.2       1 MOL        -0.5257
+     17 O2          3.6911    1.3222    2.7914 O.2       1 MOL        -0.5789
+     18 H1          0.5941   -2.1759   -1.0263 H         1 MOL         0.1391
+     19 H2          0.0002    0.0001   -0.0002 H         1 MOL         0.1404
+     20 H3          8.7334   -2.0451    3.4074 H         1 MOL         0.1392
+     21 H4          2.7545   -3.2381   -0.5267 H         1 MOL         0.1589
+     22 H5          1.5620    1.1218    1.5285 H         1 MOL         0.1621
+     23 H6          7.1685   -3.1675    1.8781 H         1 MOL         0.1599
+     24 H7          8.1494    0.1194    4.4330 H         1 MOL         0.1359
+     25 H8          6.6109    1.8496    4.7416 H         1 MOL         0.4459
+     26 H9          5.0591    1.9117    3.9497 H         1 MOL         0.4459
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   12 ar
+    10    8    9 ar
+    11    8   13 1
+    12    9   14 1
+    13   10   11 ar
+    14   10   13 1
+    15   11   12 ar
+    16   11   14 1
+    17   12   15 1
+    18   13   16 2
+    19   14   17 2
+    20    1   18 1
+    21    2   19 1
+    22    3   20 1
+    23    4   21 1
+    24    5   22 1
+    25    6   23 1
+    26    7   24 1
+    27   15   25 1
+    28   15   26 1
diff --git a/tripos_mol2/mobley_8057732.mol2 b/tripos_mol2/mobley_8057732.mol2
new file mode 100644
index 00000000..5e618200
--- /dev/null
+++ b/tripos_mol2/mobley_8057732.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+3-chlorophenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0822
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.2158
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1608
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1524
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.1337
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0492
+      7 O1         -0.2892    0.0742    2.6122 O.3       1 MOL        -0.4933
+      8 Cl1         4.1566   -2.3860    2.8899 Cl        1 MOL        -0.0900
+      9 H1          1.9179   -1.0201   -1.1979 H         1 MOL         0.1403
+     10 H2          0.0026   -0.0012   -0.0056 H         1 MOL         0.1350
+     11 H3          3.7555   -2.0732    0.0700 H         1 MOL         0.1490
+     12 H4          1.7590   -1.0905    3.7624 H         1 MOL         0.1655
+     13 H5         -0.9240    0.4437    1.9778 H         1 MOL         0.4218
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
diff --git a/tripos_mol2/mobley_8117218.mol2 b/tripos_mol2/mobley_8117218.mol2
new file mode 100644
index 00000000..4639fe90
--- /dev/null
+++ b/tripos_mol2/mobley_8117218.mol2
@@ -0,0 +1,66 @@
+@<TRIPOS>MOLECULE
+(1R,2S,3S,4R,5R,6S,9R,10S)-7,8,9,10,11,11-hexachloro-12-oxapentacyclo[BLAH.BLAH.BLAH.BLAH.BLAH.BLAH]tridec-7-ene
+   27    31     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.9550   -0.6831    0.4737 C.2       1 MOL        -0.0413
+      2 C2         -2.0473    0.5673   -0.0113 C.2       1 MOL        -0.0413
+      3 C3          2.5213    0.0728   -0.3073 C.3       1 MOL        -0.1130
+      4 C4          1.9566   -0.7205    0.8758 C.3       1 MOL        -0.0473
+      5 C5          1.8003    1.3695    0.0738 C.3       1 MOL        -0.0473
+      6 C6          0.4161   -0.4998    0.8255 C.3       1 MOL        -0.0722
+      7 C7          0.3061    0.9726    0.2573 C.3       1 MOL        -0.0722
+      8 C8          2.4309    0.1620    2.0514 C.3       1 MOL         0.0426
+      9 C9          2.3249    1.5649    1.5132 C.3       1 MOL         0.0426
+     10 C10        -0.6367   -1.2714   -0.0435 C.3       1 MOL         0.0930
+     11 C11        -0.7904    0.8183   -0.8534 C.3       1 MOL         0.0930
+     12 C12        -0.6931   -0.6159   -1.4560 C.3       1 MOL         0.1432
+     13 O1          3.5850    0.9872    1.8669 O.3       1 MOL        -0.3767
+     14 Cl1        -3.0177   -1.4841    1.5192 Cl        1 MOL        -0.0041
+     15 Cl2        -3.2537    1.7186    0.2774 Cl        1 MOL        -0.0041
+     16 Cl3        -0.4902   -3.0095   -0.0121 Cl        1 MOL        -0.0744
+     17 Cl4        -0.8678    2.1275   -2.0036 Cl        1 MOL        -0.0744
+     18 Cl5         0.8367   -0.8908   -2.4557 Cl        1 MOL        -0.0934
+     19 Cl6        -1.9329   -1.1506   -2.5948 Cl        1 MOL        -0.0934
+     20 H1          3.6141    0.1679   -0.2730 H         1 MOL         0.0824
+     21 H2          2.3170   -0.3141   -1.2821 H         1 MOL         0.0824
+     22 H3          2.2831   -1.7580    0.9560 H         1 MOL         0.0969
+     23 H4          1.9850    2.2281   -0.5728 H         1 MOL         0.0969
+     24 H5          0.0630   -0.5211    1.8693 H         1 MOL         0.0765
+     25 H6         -0.1007    1.6405    1.0339 H         1 MOL         0.0765
+     26 H7          2.0777   -0.0783    3.0402 H         1 MOL         0.1144
+     27 H8          1.8938    2.3532    2.1073 H         1 MOL         0.1144
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1   10 1
+     3    1   14 1
+     4    2   11 1
+     5    2   15 1
+     6    3    4 1
+     7    3    5 1
+     8    4    6 1
+     9    4    8 1
+    10    5    7 1
+    11    5    9 1
+    12    6    7 1
+    13    6   10 1
+    14    7   11 1
+    15    8    9 1
+    16    8   13 1
+    17    9   13 1
+    18   10   12 1
+    19   10   16 1
+    20   11   12 1
+    21   11   17 1
+    22   12   18 1
+    23   12   19 1
+    24    3   20 1
+    25    3   21 1
+    26    4   22 1
+    27    5   23 1
+    28    6   24 1
+    29    7   25 1
+    30    8   26 1
+    31    9   27 1
diff --git a/mol2files_sybyl/mobley_8118832.mol2 b/tripos_mol2/mobley_8118832.mol2
similarity index 79%
rename from mol2files_sybyl/mobley_8118832.mol2
rename to tripos_mol2/mobley_8118832.mol2
index 4508ad05..d8bbbc30 100644
--- a/mol2files_sybyl/mobley_8118832.mol2
+++ b/tripos_mol2/mobley_8118832.mol2
@@ -1,20 +1,20 @@
 @<TRIPOS>MOLECULE
-prop_2_en_1_ol
+prop-2-en-1-ol
    10     9     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.4683    0.6052    0.7686 C.2       1 MOL        -0.2070
-      2 C2         -1.5851    0.1863    1.3739 C.2       1 MOL        -0.1987
-      3 C3         -2.2686   -1.1037    1.0626 C.3       1 MOL         0.1613
-      4 O1         -2.3092   -1.8950    2.2417 O.3       1 MOL        -0.5971
-      5 H1         -0.0040    1.5507    1.0257 H         1 MOL         0.1142
-      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1142
-      7 H3         -2.0350    0.8201    2.1337 H         1 MOL         0.1305
-      8 H4         -1.7500   -1.6681    0.2812 H         1 MOL         0.0414
-      9 H5         -3.2951   -0.9099    0.7364 H         1 MOL         0.0414
-     10 H6         -1.4801   -1.7298    2.7194 H         1 MOL         0.3996
+      1 C1         -0.4683    0.6052    0.7686 C.2       1 MOL        -0.2063
+      2 C2         -1.5851    0.1863    1.3739 C.2       1 MOL        -0.1654
+      3 C3         -2.2686   -1.1037    1.0626 C.3       1 MOL         0.1596
+      4 O1         -2.3092   -1.8950    2.2417 O.3       1 MOL        -0.5956
+      5 H1         -0.0040    1.5507    1.0257 H         1 MOL         0.1132
+      6 H2          0.0000    0.0000    0.0000 H         1 MOL         0.1132
+      7 H3         -2.0350    0.8201    2.1337 H         1 MOL         0.1320
+      8 H4         -1.7500   -1.6681    0.2812 H         1 MOL         0.0252
+      9 H5         -3.2951   -0.9099    0.7364 H         1 MOL         0.0252
+     10 H6         -2.7577   -2.7240    2.0082 H         1 MOL         0.3988
 @<TRIPOS>BOND
      1    1    2 2
      2    2    3 1
diff --git a/tripos_mol2/mobley_8124669.mol2 b/tripos_mol2/mobley_8124669.mol2
new file mode 100644
index 00000000..08f19468
--- /dev/null
+++ b/tripos_mol2/mobley_8124669.mol2
@@ -0,0 +1,84 @@
+@<TRIPOS>MOLECULE
+2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
+   38    38     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1917   -3.6888   -4.1283 C.ar      1 MOL        -0.1164
+      2 C2         -0.8101   -2.7340   -3.9544 C.ar      1 MOL        -0.1351
+      3 C3          1.3270   -3.6640   -3.3182 C.ar      1 MOL        -0.1351
+      4 C4         -0.6766   -1.7542   -2.9705 C.ar      1 MOL        -0.0618
+      5 C5          1.4606   -2.6842   -2.3344 C.ar      1 MOL        -0.0618
+      6 C6          0.4588   -1.7293   -2.1605 C.ar      1 MOL         0.0225
+      7 C7          0.1135   -0.9255    0.1749 C.2       1 MOL         0.6699
+      8 C8         -1.7221    0.3319   -3.8880 C.3       1 MOL        -0.0895
+      9 C9          3.9650   -2.5668   -2.3090 C.3       1 MOL        -0.0895
+     10 C10         3.2429    1.7870   -0.9429 C.3       1 MOL         0.1220
+     11 C11        -1.7668   -0.7448   -2.8084 C.3       1 MOL        -0.0487
+     12 C12         2.6884   -2.6844   -1.4824 C.3       1 MOL        -0.0487
+     13 C13        -0.6710   -2.2122    0.3735 C.3       1 MOL        -0.0488
+     14 C14         1.3460    0.5078   -1.5006 C.3       1 MOL         0.2955
+     15 N1          0.5978   -0.7115   -1.1389 N.am      1 MOL        -0.4049
+     16 O1          0.2659   -0.1387    1.1121 O.2       1 MOL        -0.5697
+     17 O2          2.4705    0.6353   -0.6334 O.3       1 MOL        -0.4423
+     18 Cl1        -1.1822   -2.3859    2.0656 Cl        1 MOL        -0.1395
+     19 H1          0.0877   -4.4519   -4.8941 H         1 MOL         0.1355
+     20 H2         -1.6907   -2.7615   -4.5909 H         1 MOL         0.1376
+     21 H3          2.1014   -4.4129   -3.4616 H         1 MOL         0.1376
+     22 H4         -0.7543    0.8446   -3.8930 H         1 MOL         0.0358
+     23 H5         -2.5018    1.0810   -3.7179 H         1 MOL         0.0358
+     24 H6         -1.8784   -0.1006   -4.8821 H         1 MOL         0.0358
+     25 H7          4.0353   -3.3772   -3.0424 H         1 MOL         0.0358
+     26 H8          4.8478   -2.6158   -1.6639 H         1 MOL         0.0358
+     27 H9          3.9951   -1.6170   -2.8537 H         1 MOL         0.0358
+     28 H10         4.0932    1.8508   -0.2595 H         1 MOL         0.0351
+     29 H11         2.6199    2.6802   -0.8508 H         1 MOL         0.0351
+     30 H12         3.6086    1.7045   -1.9691 H         1 MOL         0.0351
+     31 H13        -2.7500   -1.2391   -2.8305 H         1 MOL         0.0607
+     32 H14        -1.7002   -0.2679   -1.8184 H         1 MOL         0.0607
+     33 H15         2.6491   -1.8572   -0.7573 H         1 MOL         0.0607
+     34 H16         2.7321   -3.6031   -0.8774 H         1 MOL         0.0607
+     35 H17        -0.0430   -3.0742    0.1356 H         1 MOL         0.0947
+     36 H18        -1.5755   -2.2103   -0.2390 H         1 MOL         0.0947
+     37 H19         0.7073    1.3894   -1.3993 H         1 MOL         0.0595
+     38 H20         1.6578    0.4681   -2.5512 H         1 MOL         0.0595
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    4   11 1
+     7    5    6 ar
+     8    5   12 1
+     9    6   15 1
+    10    7   13 1
+    11    7   15 am
+    12    7   16 2
+    13    8   11 1
+    14    9   12 1
+    15   10   17 1
+    16   13   18 1
+    17   14   15 1
+    18   14   17 1
+    19    1   19 1
+    20    2   20 1
+    21    3   21 1
+    22    8   22 1
+    23    8   23 1
+    24    8   24 1
+    25    9   25 1
+    26    9   26 1
+    27    9   27 1
+    28   10   28 1
+    29   10   29 1
+    30   10   30 1
+    31   11   31 1
+    32   11   32 1
+    33   12   33 1
+    34   12   34 1
+    35   13   35 1
+    36   13   36 1
+    37   14   37 1
+    38   14   38 1
diff --git a/tripos_mol2/mobley_8127829.mol2 b/tripos_mol2/mobley_8127829.mol2
new file mode 100644
index 00000000..e9143760
--- /dev/null
+++ b/tripos_mol2/mobley_8127829.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+ethylbenzene
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1337
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1283
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1283
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1277
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1277
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0771
+      7 C7          2.4188    0.1255    4.7860 C.3       1 MOL        -0.0886
+      8 C8          1.7548   -1.1014    4.1663 C.3       1 MOL        -0.0386
+      9 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1293
+     10 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1300
+     11 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1300
+     12 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1304
+     13 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1304
+     14 H6          3.4593    0.2175    4.4566 H         1 MOL         0.0360
+     15 H7          2.4136    0.0586    5.8784 H         1 MOL         0.0360
+     16 H8          1.8934    1.0430    4.4998 H         1 MOL         0.0360
+     17 H9          0.7124   -1.1627    4.5182 H         1 MOL         0.0458
+     18 H10         2.2459   -2.0095    4.5514 H         1 MOL         0.0458
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    5   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
diff --git a/tripos_mol2/mobley_819018.mol2 b/tripos_mol2/mobley_819018.mol2
new file mode 100644
index 00000000..db06291d
--- /dev/null
+++ b/tripos_mol2/mobley_819018.mol2
@@ -0,0 +1,65 @@
+@<TRIPOS>MOLECULE
+(2E)-3,7-dimethylocta-2,6-dien-1-ol
+   29    28     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.5470    2.8490   -1.1146 C.2       1 MOL        -0.1772
+      2 C2         -0.7525   -0.1894    0.8843 C.2       1 MOL        -0.1835
+      3 C3         -1.2684    3.9955   -0.4660 C.2       1 MOL        -0.1096
+      4 C4         -1.9422    0.4040    0.6655 C.2       1 MOL        -0.1052
+      5 C5          0.0727    4.6585   -0.6360 C.3       1 MOL        -0.0617
+      6 C6         -2.1988    4.7129    0.4701 C.3       1 MOL        -0.0617
+      7 C7         -2.7533    0.9174    1.8278 C.3       1 MOL        -0.0657
+      8 C8         -2.8193    2.0484   -1.0799 C.3       1 MOL        -0.0448
+      9 C9         -0.0716   -0.4306    2.1939 C.3       1 MOL         0.1645
+     10 C10        -2.5832    0.5820   -0.6949 C.3       1 MOL        -0.0377
+     11 O1          1.2003    0.2032    2.1668 O.3       1 MOL        -0.6000
+     12 H1         -0.7756    2.4260   -1.7574 H         1 MOL         0.1165
+     13 H2         -0.2052   -0.5694    0.0222 H         1 MOL         0.1420
+     14 H3          0.0431    5.3638   -1.4731 H         1 MOL         0.0410
+     15 H4          0.3800    5.2151    0.2556 H         1 MOL         0.0410
+     16 H5          0.8431    3.9078   -0.8401 H         1 MOL         0.0410
+     17 H6         -2.0522    4.3532    1.4939 H         1 MOL         0.0410
+     18 H7         -2.0630    5.7957    0.4789 H         1 MOL         0.0410
+     19 H8         -3.2388    4.5222    0.1840 H         1 MOL         0.0410
+     20 H9         -2.4887    1.9577    2.0442 H         1 MOL         0.0422
+     21 H10        -2.5666    0.3179    2.7237 H         1 MOL         0.0422
+     22 H11        -3.8302    0.8861    1.6306 H         1 MOL         0.0422
+     23 H12        -3.5772    2.4987   -0.4328 H         1 MOL         0.0464
+     24 H13        -3.2487    2.0748   -2.0898 H         1 MOL         0.0464
+     25 H14         0.0806   -1.5061    2.3306 H         1 MOL         0.0279
+     26 H15        -0.6260   -0.0533    3.0548 H         1 MOL         0.0279
+     27 H16        -3.5506    0.0622   -0.6901 H         1 MOL         0.0519
+     28 H17        -2.0046    0.0807   -1.4787 H         1 MOL         0.0519
+     29 H18         1.6177    0.0305    3.0262 H         1 MOL         0.3992
+@<TRIPOS>BOND
+     1    1    3 2
+     2    1    8 1
+     3    2    4 2
+     4    2    9 1
+     5    3    5 1
+     6    3    6 1
+     7    4    7 1
+     8    4   10 1
+     9    8   10 1
+    10    9   11 1
+    11    1   12 1
+    12    2   13 1
+    13    5   14 1
+    14    5   15 1
+    15    5   16 1
+    16    6   17 1
+    17    6   18 1
+    18    6   19 1
+    19    7   20 1
+    20    7   21 1
+    21    7   22 1
+    22    8   23 1
+    23    8   24 1
+    24    9   25 1
+    25    9   26 1
+    26   10   27 1
+    27   10   28 1
+    28   11   29 1
diff --git a/tripos_mol2/mobley_8191186.mol2 b/tripos_mol2/mobley_8191186.mol2
new file mode 100644
index 00000000..8e5a2612
--- /dev/null
+++ b/tripos_mol2/mobley_8191186.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+2-chloro-1,1,1-trifluoro-ethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0165    0.7148   -0.2710 C.3       1 MOL        -0.0289
+      2 C2          0.0300   -0.7407    0.1200 C.3       1 MOL         0.6248
+      3 F1          1.0669   -1.0003    0.9443 F         1 MOL        -0.2296
+      4 F2          0.1408   -1.5417   -0.9608 F         1 MOL        -0.2296
+      5 F3         -1.1036   -1.0885    0.7699 F         1 MOL        -0.2296
+      6 Cl1        -0.1864    1.7495    1.1631 Cl        1 MOL        -0.1137
+      7 H1          0.9014    1.0065   -0.7887 H         1 MOL         0.1034
+      8 H2         -0.8665    0.9120   -0.9300 H         1 MOL         0.1034
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    6 1
+     3    2    3 1
+     4    2    4 1
+     5    2    5 1
+     6    1    7 1
+     7    1    8 1
diff --git a/tripos_mol2/mobley_8207196.mol2 b/tripos_mol2/mobley_8207196.mol2
new file mode 100644
index 00000000..fd1c5f31
--- /dev/null
+++ b/tripos_mol2/mobley_8207196.mol2
@@ -0,0 +1,58 @@
+@<TRIPOS>MOLECULE
+6-chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine
+   25    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.1748   -1.6751   -0.7209 C.ar      1 MOL         0.9259
+      2 C2          3.0147   -1.9278   -2.7867 C.ar      1 MOL         0.9259
+      3 C3          0.9415   -2.6510   -2.3221 C.ar      1 MOL         0.8005
+      4 C4          3.3281   -0.2196    2.5326 C.3       1 MOL        -0.1215
+      5 C5          6.2517   -1.1229   -4.5130 C.3       1 MOL        -0.1215
+      6 C6          3.4973   -0.5988    1.1007 C.3       1 MOL         0.2038
+      7 C7          5.3134   -1.1412   -3.3546 C.3       1 MOL         0.2038
+      8 N1          3.2221   -1.4791   -1.5384 N.ar      1 MOL        -0.8483
+      9 N2          1.0055   -2.2522   -1.0415 N.ar      1 MOL        -0.7950
+     10 N3          1.9035   -2.5226   -3.2500 N.ar      1 MOL        -0.7950
+     11 N4          2.3152   -1.2363    0.5901 N.pl3     1 MOL        -0.8293
+     12 N5          4.0721   -1.7572   -3.7059 N.pl3     1 MOL        -0.8293
+     13 Cl1        -0.5111   -3.3990   -2.8207 Cl        1 MOL        -0.1155
+     14 H1          2.4953    0.4814    2.6553 H         1 MOL         0.0454
+     15 H2          3.1491   -1.1050    3.1523 H         1 MOL         0.0454
+     16 H3          4.2388    0.2705    2.8970 H         1 MOL         0.0454
+     17 H4          6.4724   -2.1405   -4.8532 H         1 MOL         0.0454
+     18 H5          5.8331   -0.5468   -5.3453 H         1 MOL         0.0454
+     19 H6          7.1974   -0.6529   -4.2175 H         1 MOL         0.0454
+     20 H7          4.3303   -1.2988    0.9853 H         1 MOL         0.0639
+     21 H8          3.6916    0.2847    0.4856 H         1 MOL         0.0639
+     22 H9          5.0975   -0.1221   -3.0200 H         1 MOL         0.0639
+     23 H10         5.7398   -1.7036   -2.5187 H         1 MOL         0.0639
+     24 H11         1.5306   -1.3790    1.2216 H         1 MOL         0.4339
+     25 H12         3.9200   -2.0899   -4.6388 H         1 MOL         0.4339
+@<TRIPOS>BOND
+     1    1    8 ar
+     2    1    9 ar
+     3    1   11 1
+     4    2    8 ar
+     5    2   10 ar
+     6    2   12 1
+     7    3    9 ar
+     8    3   10 ar
+     9    3   13 1
+    10    4    6 1
+    11    5    7 1
+    12    6   11 1
+    13    7   12 1
+    14    4   14 1
+    15    4   15 1
+    16    4   16 1
+    17    5   17 1
+    18    5   18 1
+    19    5   19 1
+    20    6   20 1
+    21    6   21 1
+    22    7   22 1
+    23    7   23 1
+    24   11   24 1
+    25   12   25 1
diff --git a/mol2files_sybyl/mobley_820789.mol2 b/tripos_mol2/mobley_820789.mol2
similarity index 72%
rename from mol2files_sybyl/mobley_820789.mol2
rename to tripos_mol2/mobley_820789.mol2
index 8e14e74f..edb58729 100644
--- a/mol2files_sybyl/mobley_820789.mol2
+++ b/tripos_mol2/mobley_820789.mol2
@@ -1,24 +1,24 @@
 @<TRIPOS>MOLECULE
-butanoic_acid
+butyric acid
    14    13     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.3282    0.2592    3.5153 C.2       1 MOL         0.6345
-      2 C2         -1.2615   -1.9835    0.7852 C.3       1 MOL        -0.0943
-      3 C3         -0.7524   -0.3453    2.6537 C.3       1 MOL        -0.1247
-      4 C4         -0.1903   -1.3680    1.6737 C.3       1 MOL        -0.0749
-      5 O1          1.5220    0.0259    3.3744 O.2       1 MOL        -0.5485
-      6 O2         -0.1577    1.1129    4.4497 O.3       1 MOL        -0.6111
-      7 H1         -1.7239   -1.2316    0.1385 H         1 MOL         0.0381
-      8 H2         -2.0472   -2.4531    1.3855 H         1 MOL         0.0381
-      9 H3         -0.8213   -2.7525    0.1425 H         1 MOL         0.0381
-     10 H4         -1.3176    0.4380    2.1369 H         1 MOL         0.0777
-     11 H5         -1.4650   -0.8311    3.3313 H         1 MOL         0.0777
-     12 H6          0.2955   -2.1703    2.2412 H         1 MOL         0.0533
-     13 H7          0.5794   -0.9078    1.0429 H         1 MOL         0.0533
-     14 H8          0.5155    1.5425    5.0190 H         1 MOL         0.4429
+      1 C1          0.3282    0.2592    3.5153 C.2       1 MOL         0.6362
+      2 C2         -1.2615   -1.9835    0.7852 C.3       1 MOL        -0.0992
+      3 C3         -0.7524   -0.3453    2.6537 C.3       1 MOL        -0.1259
+      4 C4         -0.1903   -1.3680    1.6737 C.3       1 MOL        -0.0762
+      5 O1          1.5220    0.0259    3.3744 O.2       1 MOL        -0.5533
+      6 O2         -0.1577    1.1129    4.4497 O.3       1 MOL        -0.6096
+      7 H1         -1.7779   -1.2199    0.1955 H         1 MOL         0.0399
+      8 H2         -2.0054   -2.5207    1.3819 H         1 MOL         0.0399
+      9 H3         -0.8087   -2.6954    0.0877 H         1 MOL         0.0399
+     10 H4         -1.3176    0.4380    2.1369 H         1 MOL         0.0780
+     11 H5         -1.4650   -0.8311    3.3313 H         1 MOL         0.0780
+     12 H6          0.2955   -2.1703    2.2412 H         1 MOL         0.0546
+     13 H7          0.5794   -0.9078    1.0429 H         1 MOL         0.0546
+     14 H8          0.5155    1.5425    5.0190 H         1 MOL         0.4433
 @<TRIPOS>BOND
      1    1    3 1
      2    1    5 2
diff --git a/mol2files_sybyl/mobley_8208692.mol2 b/tripos_mol2/mobley_8208692.mol2
old mode 100755
new mode 100644
similarity index 88%
rename from mol2files_sybyl/mobley_8208692.mol2
rename to tripos_mol2/mobley_8208692.mol2
index c3cc5e4e..3928ee41
--- a/mol2files_sybyl/mobley_8208692.mol2
+++ b/tripos_mol2/mobley_8208692.mol2
@@ -6,27 +6,27 @@ USER_CHARGES
 
 @<TRIPOS>ATOM
       1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0846
-      2 C2         -2.3430   -0.0635   -1.4174 C.ar      1 MOL        -0.1189
-      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0291
-      4 C4         -0.2446    0.1415   -0.2379 C.ar      1 MOL        -0.0340
-      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0187
-      6 C6         -1.3280   -0.6345   -0.6498 C.ar      1 MOL         0.0485
+      2 C2         -2.3430   -0.0635   -1.4174 C.ar      1 MOL        -0.1190
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0296
+      4 C4         -0.2446    0.1415   -0.2379 C.ar      1 MOL        -0.0342
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0184
+      6 C6         -1.3280   -0.6345   -0.6498 C.ar      1 MOL         0.0478
       7 C7         -2.2746    1.2835   -1.7734 C.ar      1 MOL         0.0373
-      8 C8          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0476
-      9 C9         -0.1761    1.4886   -0.5938 C.ar      1 MOL         0.0492
-     10 C10         2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0312
-     11 C11        -1.1912    2.0595   -1.3615 C.ar      1 MOL         0.0099
-     12 C12         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0190
-     13 Cl1         4.2236   -2.3214   -0.2987 Cl        1 MOL        -0.0516
-     14 Cl2        -1.4742   -2.3110   -0.2426 Cl        1 MOL        -0.0557
-     15 Cl3        -3.5718    1.9192   -2.7268 Cl        1 MOL        -0.0473
-     16 Cl4        -0.5922    0.2387    2.7755 Cl        1 MOL        -0.0399
-     17 Cl5         1.1822    2.4492   -0.0741 Cl        1 MOL        -0.0378
-     18 Cl6         4.1775   -2.3993    2.8877 Cl        1 MOL        -0.0339
-     19 Cl7        -1.1179    3.7389   -1.8122 Cl        1 MOL        -0.0335
+      8 C8          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0479
+      9 C9         -0.1761    1.4886   -0.5938 C.ar      1 MOL         0.0493
+     10 C10         2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0308
+     11 C11        -1.1912    2.0595   -1.3615 C.ar      1 MOL         0.0096
+     12 C12         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0192
+     13 Cl1         4.2236   -2.3214   -0.2987 Cl        1 MOL        -0.0510
+     14 Cl2        -1.4742   -2.3110   -0.2426 Cl        1 MOL        -0.0546
+     15 Cl3        -3.5718    1.9192   -2.7268 Cl        1 MOL        -0.0476
+     16 Cl4        -0.5922    0.2387    2.7755 Cl        1 MOL        -0.0405
+     17 Cl5         1.1822    2.4492   -0.0741 Cl        1 MOL        -0.0375
+     18 Cl6         4.1775   -2.3993    2.8877 Cl        1 MOL        -0.0336
+     19 Cl7        -1.1179    3.7389   -1.8122 Cl        1 MOL        -0.0333
      20 Cl8         1.7450   -1.1031    4.4172 Cl        1 MOL        -0.0345
-     21 H1          1.9184   -1.0196   -1.2006 H         1 MOL         0.1670
-     22 H2         -3.1880   -0.6696   -1.7383 H         1 MOL         0.1724
+     21 H1          1.9184   -1.0196   -1.2006 H         1 MOL         0.1672
+     22 H2         -3.1880   -0.6696   -1.7383 H         1 MOL         0.1726
 @<TRIPOS>BOND
      1    1    3 ar
      2    1    5 ar
diff --git a/mol2files_sybyl/mobley_8221999.mol2 b/tripos_mol2/mobley_8221999.mol2
similarity index 71%
rename from mol2files_sybyl/mobley_8221999.mol2
rename to tripos_mol2/mobley_8221999.mol2
index 9d9fc419..510be012 100644
--- a/mol2files_sybyl/mobley_8221999.mol2
+++ b/tripos_mol2/mobley_8221999.mol2
@@ -5,18 +5,18 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -2.2442    3.3040   -1.0639 C.1       1 MOL         0.2172
-      2 C2         -0.0177    0.2011   -1.0759 C.3       1 MOL        -0.0950
-      3 C3         -1.0966    2.4513   -0.7272 C.3       1 MOL        -0.0297
-      4 C4         -1.1844    1.1047   -1.4423 C.3       1 MOL        -0.0752
-      5 N1         -3.1499    3.9792   -1.3289 N.1       1 MOL        -0.3763
-      6 H1          0.9363    0.6590   -1.3563 H         1 MOL         0.0385
-      7 H2         -0.0000    0.0000    0.0000 H         1 MOL         0.0385
-      8 H3         -0.1013   -0.7567   -1.5990 H         1 MOL         0.0385
-      9 H4         -0.1679    2.9616   -1.0073 H         1 MOL         0.0718
-     10 H5         -1.0634    2.2954    0.3573 H         1 MOL         0.0718
-     11 H6         -1.1955    1.2559   -2.5289 H         1 MOL         0.0501
-     12 H7         -2.1245    0.6021   -1.1833 H         1 MOL         0.0501
+      1 C1         -2.2442    3.3040   -1.0639 C.1       1 MOL         0.2102
+      2 C2         -0.0177    0.2011   -1.0759 C.3       1 MOL        -0.0958
+      3 C3         -1.0966    2.4513   -0.7272 C.3       1 MOL        -0.0238
+      4 C4         -1.1844    1.1047   -1.4423 C.3       1 MOL        -0.0791
+      5 N1         -3.1499    3.9792   -1.3289 N.1       1 MOL        -0.3770
+      6 H1          0.0217    0.0299    0.0046 H         1 MOL         0.0384
+      7 H2         -0.1012   -0.7694   -1.5754 H         1 MOL         0.0384
+      8 H3          0.9277    0.6600   -1.3817 H         1 MOL         0.0384
+      9 H4         -0.1679    2.9616   -1.0073 H         1 MOL         0.0732
+     10 H5         -1.0634    2.2954    0.3573 H         1 MOL         0.0732
+     11 H6         -1.1955    1.2559   -2.5289 H         1 MOL         0.0519
+     12 H7         -2.1245    0.6021   -1.1833 H         1 MOL         0.0519
 @<TRIPOS>BOND
      1    1    3 1
      2    1    5 3
diff --git a/mol2files_sybyl/mobley_8260524.mol2 b/tripos_mol2/mobley_8260524.mol2
similarity index 60%
rename from mol2files_sybyl/mobley_8260524.mol2
rename to tripos_mol2/mobley_8260524.mol2
index 3cd54627..28b119ec 100644
--- a/mol2files_sybyl/mobley_8260524.mol2
+++ b/tripos_mol2/mobley_8260524.mol2
@@ -1,17 +1,17 @@
 @<TRIPOS>MOLECULE
-propyne
+prop-1-yne
     7     6     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.5942    3.0237   -0.9302 C.1       1 MOL        -0.1636
-      2 C2         -0.6484    1.8276   -0.8449 C.1       1 MOL        -0.1331
-      3 C3         -0.7150    0.3705   -0.7408 C.3       1 MOL        -0.0264
-      4 H1         -0.5459    4.0849   -1.0060 H         1 MOL         0.1631
-      5 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0533
-      6 H3         -1.7155    0.0471   -0.4382 H         1 MOL         0.0533
-      7 H4         -0.4825   -0.0996   -1.7011 H         1 MOL         0.0533
+      1 C1         -0.5942    3.0237   -0.9302 C.1       1 MOL        -0.1638
+      2 C2         -0.6484    1.8276   -0.8449 C.1       1 MOL        -0.1409
+      3 C3         -0.7150    0.3705   -0.7408 C.3       1 MOL        -0.0216
+      4 H1         -0.5459    4.0849   -1.0060 H         1 MOL         0.1633
+      5 H2          0.2427   -0.0835   -1.0131 H         1 MOL         0.0544
+      6 H3         -0.9575    0.0639    0.2811 H         1 MOL         0.0544
+      7 H4         -1.4831   -0.0329   -1.4075 H         1 MOL         0.0544
 @<TRIPOS>BOND
      1    1    2 3
      2    2    3 1
diff --git a/mol2files_sybyl/mobley_8311303.mol2 b/tripos_mol2/mobley_8311303.mol2
old mode 100755
new mode 100644
similarity index 87%
rename from mol2files_sybyl/mobley_8311303.mol2
rename to tripos_mol2/mobley_8311303.mol2
index de0b7bcd..6988cdc0
--- a/mol2files_sybyl/mobley_8311303.mol2
+++ b/tripos_mol2/mobley_8311303.mol2
@@ -5,27 +5,27 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0912
-      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1204
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0915
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1205
       3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0881
-      4 C4          6.1971   -3.3703   -1.4388 C.ar      1 MOL        -0.1049
-      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0461
-      6 C6          4.0396   -2.2249   -0.0913 C.ar      1 MOL        -0.0200
-      7 C7          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0269
-      8 C8          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0154
-      9 C9          6.2405   -2.0264   -1.0678 C.ar      1 MOL         0.0192
-     10 C10         5.0749   -4.1415   -1.1361 C.ar      1 MOL         0.0189
-     11 C11         5.1618   -1.4537   -0.3940 C.ar      1 MOL         0.0335
-     12 C12         3.9962   -3.5688   -0.4623 C.ar      1 MOL         0.0333
-     13 Cl1        -0.5975    0.2459    2.7310 Cl        1 MOL        -0.0645
-     14 Cl2         1.8049   -1.1324    4.4038 Cl        1 MOL        -0.0632
-     15 Cl3         7.6656   -1.1340   -1.4777 Cl        1 MOL        -0.0506
-     16 Cl4         5.0937   -5.8004   -1.6292 Cl        1 MOL        -0.0499
-     17 Cl5         5.2209    0.2243    0.0681 Cl        1 MOL        -0.0417
-     18 Cl6         2.5970   -4.5351   -0.0871 Cl        1 MOL        -0.0416
-     19 H1          1.9031   -1.0140   -1.1996 H         1 MOL         0.1506
-     20 H2          0.0077   -0.0047   -0.0169 H         1 MOL         0.1545
-     21 H3          3.6868   -2.1175    2.5628 H         1 MOL         0.1592
+      4 C4          6.1971   -3.3703   -1.4388 C.ar      1 MOL        -0.1048
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0464
+      6 C6          4.0396   -2.2249   -0.0913 C.ar      1 MOL        -0.0203
+      7 C7          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0268
+      8 C8          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0158
+      9 C9          6.2405   -2.0264   -1.0678 C.ar      1 MOL         0.0190
+     10 C10         5.0749   -4.1415   -1.1361 C.ar      1 MOL         0.0190
+     11 C11         5.1618   -1.4537   -0.3940 C.ar      1 MOL         0.0330
+     12 C12         3.9962   -3.5688   -0.4623 C.ar      1 MOL         0.0330
+     13 Cl1        -0.5975    0.2459    2.7310 Cl        1 MOL        -0.0641
+     14 Cl2         1.8049   -1.1324    4.4038 Cl        1 MOL        -0.0638
+     15 Cl3         7.6656   -1.1340   -1.4777 Cl        1 MOL        -0.0507
+     16 Cl4         5.0937   -5.8004   -1.6292 Cl        1 MOL        -0.0507
+     17 Cl5         5.2209    0.2243    0.0681 Cl        1 MOL        -0.0408
+     18 Cl6         2.5970   -4.5351   -0.0871 Cl        1 MOL        -0.0408
+     19 H1          1.9031   -1.0140   -1.1996 H         1 MOL         0.1505
+     20 H2          0.0077   -0.0047   -0.0169 H         1 MOL         0.1546
+     21 H3          3.6868   -2.1175    2.5628 H         1 MOL         0.1598
      22 H4          7.0387   -3.8171   -1.9651 H         1 MOL         0.1708
 @<TRIPOS>BOND
      1    1    2 ar
diff --git a/tripos_mol2/mobley_8311321.mol2 b/tripos_mol2/mobley_8311321.mol2
new file mode 100644
index 00000000..e8b8ab7b
--- /dev/null
+++ b/tripos_mol2/mobley_8311321.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+chloro(difluoro)methane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0244    0.0886    0.0514 C.3       1 MOL         0.5114
+      2 F1         -1.3432   -0.2235    0.0354 F         1 MOL        -0.2132
+      3 F2          0.4844   -0.4007    1.2085 F         1 MOL        -0.2132
+      4 Cl1         0.7908   -0.6398   -1.3286 Cl        1 MOL        -0.1925
+      5 H1          0.0925    1.1753    0.0334 H         1 MOL         0.1074
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_8320545.mol2 b/tripos_mol2/mobley_8320545.mol2
new file mode 100644
index 00000000..c8a537dd
--- /dev/null
+++ b/tripos_mol2/mobley_8320545.mol2
@@ -0,0 +1,27 @@
+@<TRIPOS>MOLECULE
+1-nitroethane
+   10     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2391    0.2403    1.0420 C.3       1 MOL        -0.1153
+      2 C2          1.1261   -0.8170    1.6638 C.3       1 MOL        -0.0724
+      3 N1          2.3767   -0.9039    0.9079 N.pl3     1 MOL         0.2259
+      4 O1          2.4361   -1.7143   -0.0387 O.3       1 MOL        -0.2102
+      5 O2          3.3126   -0.1486    1.2398 O.2       1 MOL        -0.2102
+      6 H1          0.7116    1.2286    1.0733 H         1 MOL         0.0643
+      7 H2          0.0160    0.0100   -0.0058 H         1 MOL         0.0643
+      8 H3         -0.7103    0.3031    1.5836 H         1 MOL         0.0643
+      9 H4          0.6538   -1.8025    1.6321 H         1 MOL         0.0946
+     10 H5          1.3844   -0.5686    2.6966 H         1 MOL         0.0946
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    3    5 2
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
diff --git a/tripos_mol2/mobley_8337722.mol2 b/tripos_mol2/mobley_8337722.mol2
new file mode 100644
index 00000000..049e30b7
--- /dev/null
+++ b/tripos_mol2/mobley_8337722.mol2
@@ -0,0 +1,70 @@
+@<TRIPOS>MOLECULE
+(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol
+   31    31     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9445    0.3348    0.4454 C.3       1 MOL        -0.0755
+      2 C2          1.1545    1.8131    0.1249 C.3       1 MOL        -0.0779
+      3 C3          2.2039    0.6223    2.6097 C.3       1 MOL        -0.1098
+      4 C4          0.9280    0.0809    1.9574 C.3       1 MOL        -0.0617
+      5 C5          2.4292    2.3633    0.7777 C.3       1 MOL        -0.0490
+      6 C6          2.4235    2.1034    2.2931 C.3       1 MOL         0.1431
+      7 C7          0.7606   -1.4084    2.2528 C.3       1 MOL        -0.0901
+      8 C8          2.7083    4.0758   -1.0368 C.3       1 MOL        -0.0893
+      9 C9          1.4044    4.6407    1.0331 C.3       1 MOL        -0.0893
+     10 C10         2.5831    3.8547    0.4675 C.3       1 MOL        -0.0649
+     11 O1          3.6723    2.5114    2.8465 O.3       1 MOL        -0.6005
+     12 H1          0.0002   -0.0001   -0.0004 H         1 MOL         0.0413
+     13 H2          1.7432   -0.2532   -0.0245 H         1 MOL         0.0413
+     14 H3          1.2067    1.9402   -0.9631 H         1 MOL         0.0441
+     15 H4          0.2826    2.3841    0.4687 H         1 MOL         0.0441
+     16 H5          2.1613    0.4862    3.6980 H         1 MOL         0.0461
+     17 H6          3.0764    0.0439    2.2762 H         1 MOL         0.0461
+     18 H7          0.0671    0.6091    2.3887 H         1 MOL         0.0470
+     19 H8          3.2993    1.8550    0.3418 H         1 MOL         0.0613
+     20 H9          1.6350    2.6979    2.7723 H         1 MOL         0.0333
+     21 H10         1.6000   -1.9636    1.8375 H         1 MOL         0.0345
+     22 H11        -0.1634   -1.7716    1.8058 H         1 MOL         0.0345
+     23 H12         0.7238   -1.5693    3.3290 H         1 MOL         0.0345
+     24 H13         1.8120    3.7356   -1.5668 H         1 MOL         0.0323
+     25 H14         3.5678    3.5307   -1.4409 H         1 MOL         0.0323
+     26 H15         2.8508    5.1384   -1.2599 H         1 MOL         0.0323
+     27 H16         0.4582    4.3222    0.5823 H         1 MOL         0.0323
+     28 H17         1.5273    5.7119    0.8415 H         1 MOL         0.0323
+     29 H18         1.3267    4.5015    2.1166 H         1 MOL         0.0323
+     30 H19         3.5009    4.2098    0.9488 H         1 MOL         0.0663
+     31 H20         3.6126    2.3621    3.8028 H         1 MOL         0.3967
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    4 1
+     3    2    5 1
+     4    3    4 1
+     5    3    6 1
+     6    4    7 1
+     7    5    6 1
+     8    5   10 1
+     9    6   11 1
+    10    8   10 1
+    11    9   10 1
+    12    1   12 1
+    13    1   13 1
+    14    2   14 1
+    15    2   15 1
+    16    3   16 1
+    17    3   17 1
+    18    4   18 1
+    19    5   19 1
+    20    6   20 1
+    21    7   21 1
+    22    7   22 1
+    23    7   23 1
+    24    8   24 1
+    25    8   25 1
+    26    8   26 1
+    27    9   27 1
+    28    9   28 1
+    29    9   29 1
+    30   10   30 1
+    31   11   31 1
diff --git a/tripos_mol2/mobley_8337977.mol2 b/tripos_mol2/mobley_8337977.mol2
new file mode 100644
index 00000000..f2824e8f
--- /dev/null
+++ b/tripos_mol2/mobley_8337977.mol2
@@ -0,0 +1,45 @@
+@<TRIPOS>MOLECULE
+4-methylpentan-2-one
+   19    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.9779   -0.5642    0.5921 C.2       1 MOL         0.5675
+      2 C2          2.1577    0.8849    0.2199 C.3       1 MOL        -0.2021
+      3 C3          4.7488   -1.8026    0.2531 C.3       1 MOL        -0.0937
+      4 C4          5.1204   -1.4658    2.7050 C.3       1 MOL        -0.0937
+      5 C5          2.8340   -1.0707    1.7426 C.3       1 MOL        -0.1825
+      6 C6          4.3444   -0.9798    1.4791 C.3       1 MOL        -0.0587
+      7 O1          1.2040   -1.2864   -0.0343 O.2       1 MOL        -0.5344
+      8 H1          2.9411    0.9736   -0.5366 H         1 MOL         0.0633
+      9 H2          1.2233    1.2799   -0.1885 H         1 MOL         0.0633
+     10 H3          2.4238    1.4615    1.1091 H         1 MOL         0.0633
+     11 H4          4.4882   -2.8573    0.3927 H         1 MOL         0.0379
+     12 H5          4.2401   -1.4471   -0.6497 H         1 MOL         0.0379
+     13 H6          5.8273   -1.7507    0.0751 H         1 MOL         0.0379
+     14 H7          4.8780   -2.5099    2.9301 H         1 MOL         0.0379
+     15 H8          4.8843   -0.8644    3.5896 H         1 MOL         0.0379
+     16 H9          6.2000   -1.4048    2.5314 H         1 MOL         0.0379
+     17 H10         2.5691   -0.4639    2.6167 H         1 MOL         0.0672
+     18 H11         2.5519   -2.1087    1.9534 H         1 MOL         0.0672
+     19 H12         4.6222    0.0661    1.2978 H         1 MOL         0.0461
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    5 1
+     3    1    7 2
+     4    3    6 1
+     5    4    6 1
+     6    5    6 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    5   18 1
+    18    6   19 1
diff --git a/tripos_mol2/mobley_8426916.mol2 b/tripos_mol2/mobley_8426916.mol2
new file mode 100644
index 00000000..8ad47e0f
--- /dev/null
+++ b/tripos_mol2/mobley_8426916.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+N-ethylethanamine
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.5828   -1.2394    2.8915 C.3       1 MOL        -0.0953
+      2 C2          3.1009   -1.3004   -1.7161 C.3       1 MOL        -0.0953
+      3 C3          1.2109   -0.9764    1.4719 C.3       1 MOL         0.1672
+      4 C4          1.9593   -0.9912   -0.8085 C.3       1 MOL         0.1672
+      5 N1          2.3152   -1.2363    0.5901 N.3       1 MOL        -0.8308
+      6 H1          1.8780   -2.2851    3.0308 H         1 MOL         0.0385
+      7 H2          2.4043   -0.5872    3.2070 H         1 MOL         0.0385
+      8 H3          0.7235   -1.0413    3.5433 H         1 MOL         0.0385
+      9 H4          3.9680   -0.6736   -1.4810 H         1 MOL         0.0385
+     10 H5          3.3863   -2.3552   -1.6388 H         1 MOL         0.0385
+     11 H6          2.8130   -1.1027   -2.7556 H         1 MOL         0.0385
+     12 H7          0.9172    0.0693    1.3399 H         1 MOL         0.0247
+     13 H8          0.3800   -1.6175    1.1633 H         1 MOL         0.0247
+     14 H9          1.0971   -1.6205   -1.0488 H         1 MOL         0.0247
+     15 H10         1.6654    0.0587   -0.8985 H         1 MOL         0.0247
+     16 H11         3.1109   -0.6341    0.8301 H         1 MOL         0.3571
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    4 1
+     3    3    5 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
diff --git a/tripos_mol2/mobley_8427539.mol2 b/tripos_mol2/mobley_8427539.mol2
new file mode 100644
index 00000000..a058cfef
--- /dev/null
+++ b/tripos_mol2/mobley_8427539.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+propanamide
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.1381   -1.7285    2.1839 C.2       1 MOL         0.6586
+      2 C2          0.6297    0.2716    0.8536 C.3       1 MOL        -0.1008
+      3 C3          1.0473   -0.9600    1.6362 C.3       1 MOL        -0.1553
+      4 N1          0.2439   -2.8634    2.8664 N.am      1 MOL        -0.6789
+      5 O1         -1.3065   -1.3815    2.0370 O.2       1 MOL        -0.6188
+      6 H1         -0.0104   -0.0102    0.0120 H         1 MOL         0.0402
+      7 H2          0.0738    0.9703    1.4875 H         1 MOL         0.0402
+      8 H3          1.5029    0.8006    0.4576 H         1 MOL         0.0402
+      9 H4          1.6871   -0.6636    2.4751 H         1 MOL         0.0773
+     10 H5          1.6257   -1.6288    0.9888 H         1 MOL         0.0773
+     11 H6          1.2300   -3.0897    2.9485 H         1 MOL         0.3100
+     12 H7         -0.4464   -3.4760    3.2878 H         1 MOL         0.3100
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    4 am
+     3    1    5 2
+     4    2    3 1
+     5    2    6 1
+     6    2    7 1
+     7    2    8 1
+     8    3    9 1
+     9    3   10 1
+    10    4   11 1
+    11    4   12 1
diff --git a/tripos_mol2/mobley_8436428.mol2 b/tripos_mol2/mobley_8436428.mol2
new file mode 100644
index 00000000..ced78f7b
--- /dev/null
+++ b/tripos_mol2/mobley_8436428.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+2,4-dimethylpentane
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.1769   -0.3057   -1.0577 C.3       1 MOL        -0.0902
+      2 C2         -1.7823   -0.1980   -2.9739 C.3       1 MOL        -0.0902
+      3 C3         -2.9176    0.7927    1.2735 C.3       1 MOL        -0.0902
+      4 C4         -3.6946   -1.5788    1.4553 C.3       1 MOL        -0.0902
+      5 C5         -2.6543   -0.8084   -0.6980 C.3       1 MOL        -0.0695
+      6 C6         -1.6117    0.0267   -1.4683 C.3       1 MOL        -0.0671
+      7 C7         -2.6485   -0.6472    0.8355 C.3       1 MOL        -0.0671
+      8 H1          0.0418   -1.3646   -1.2332 H         1 MOL         0.0330
+      9 H2          0.5481    0.2736   -1.6372 H         1 MOL         0.0330
+     10 H3         -0.0099   -0.0984    0.0047 H         1 MOL         0.0330
+     11 H4         -1.6176   -1.2497   -3.2315 H         1 MOL         0.0330
+     12 H5         -2.7887    0.0785   -3.3063 H         1 MOL         0.0330
+     13 H6         -1.0609    0.4000   -3.5408 H         1 MOL         0.0330
+     14 H7         -3.8857    1.1466    0.9069 H         1 MOL         0.0330
+     15 H8         -2.9109    0.8835    2.3649 H         1 MOL         0.0330
+     16 H9         -2.1542    1.4692    0.8740 H         1 MOL         0.0330
+     17 H10        -4.6997   -1.3256    1.1012 H         1 MOL         0.0330
+     18 H11        -3.4985   -2.6253    1.1980 H         1 MOL         0.0330
+     19 H12        -3.6951   -1.4918    2.5470 H         1 MOL         0.0330
+     20 H13        -2.5022   -1.8697   -0.9376 H         1 MOL         0.0381
+     21 H14        -3.6538   -0.5522   -1.0753 H         1 MOL         0.0381
+     22 H15        -1.7883    1.0915   -1.2770 H         1 MOL         0.0462
+     23 H16        -1.6708   -0.9509    1.2274 H         1 MOL         0.0462
+@<TRIPOS>BOND
+     1    1    6 1
+     2    2    6 1
+     3    3    7 1
+     4    4    7 1
+     5    5    6 1
+     6    5    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
+    22    7   23 1
diff --git a/tripos_mol2/mobley_8449031.mol2 b/tripos_mol2/mobley_8449031.mol2
new file mode 100644
index 00000000..9e9dd2a7
--- /dev/null
+++ b/tripos_mol2/mobley_8449031.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+N,N-diethylethanamine
+   22    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.0862    0.8639    1.5853 C.3       1 MOL        -0.0948
+      2 C2          2.9528    0.4204    2.7846 C.3       1 MOL        -0.0948
+      3 C3          0.8214   -2.8889    1.3141 C.3       1 MOL        -0.0948
+      4 C4         -0.2717   -0.2549    1.0309 C.3       1 MOL         0.1656
+      5 C5          1.7513    0.6707    1.9381 C.3       1 MOL         0.1656
+      6 C6          1.6567   -1.6543    1.3398 C.3       1 MOL         0.1656
+      7 N1          0.9013   -0.5170    1.8640 N.3       1 MOL        -0.7281
+      8 H1         -1.4432    0.6253    2.5930 H         1 MOL         0.0380
+      9 H2         -0.5040    1.7912    1.6187 H         1 MOL         0.0380
+     10 H3         -1.9621    1.0366    0.9486 H         1 MOL         0.0380
+     11 H4          2.6622    0.1576    3.8075 H         1 MOL         0.0380
+     12 H5          3.5649   -0.3852    2.3648 H         1 MOL         0.0380
+     13 H6          3.5698    1.3258    2.8306 H         1 MOL         0.0380
+     14 H7          0.4832   -3.1530    2.3220 H         1 MOL         0.0380
+     15 H8         -0.0502   -2.7569    0.6638 H         1 MOL         0.0380
+     16 H9          1.4105   -3.7278    0.9247 H         1 MOL         0.0380
+     17 H10         0.0815   -0.0101    0.0246 H         1 MOL         0.0289
+     18 H11        -0.8594   -1.1764    0.9835 H         1 MOL         0.0289
+     19 H12         2.0486    0.9326    0.9182 H         1 MOL         0.0289
+     20 H13         1.1495    1.4861    2.3501 H         1 MOL         0.0289
+     21 H14         1.9909   -1.3963    0.3304 H         1 MOL         0.0289
+     22 H15         2.5349   -1.7933    1.9771 H         1 MOL         0.0289
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    5 1
+     3    3    6 1
+     4    4    7 1
+     5    5    7 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    6   22 1
diff --git a/mol2files_sybyl/mobley_8467917.mol2 b/tripos_mol2/mobley_8467917.mol2
similarity index 70%
rename from mol2files_sybyl/mobley_8467917.mol2
rename to tripos_mol2/mobley_8467917.mol2
index 49f5e621..416cde95 100644
--- a/mol2files_sybyl/mobley_8467917.mol2
+++ b/tripos_mol2/mobley_8467917.mol2
@@ -1,31 +1,31 @@
 @<TRIPOS>MOLECULE
-E_hept_2_ene
+(E)-hept-2-ene
    21    20     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.4387    1.3907   -0.6400 C.2       1 MOL        -0.1744
-      2 C2          1.0587    0.2352   -0.0758 C.2       1 MOL        -0.1711
-      3 C3          0.4863    2.3971   -1.1953 C.3       1 MOL        -0.0595
-      4 C4          2.5670   -2.2827    4.0333 C.3       1 MOL        -0.0894
-      5 C5          2.0180   -0.7777    0.4795 C.3       1 MOL        -0.0456
-      6 C6          2.8012   -2.0581    2.5473 C.3       1 MOL        -0.0785
-      7 C7          1.8091   -1.0434    1.9736 C.3       1 MOL        -0.0722
-      8 H1          2.4959    1.6331   -0.7073 H         1 MOL         0.1183
-      9 H2          0.0006   -0.0067   -0.0134 H         1 MOL         0.1196
-     10 H3          0.6884    2.5539   -2.2593 H         1 MOL         0.0387
-     11 H4          0.6106    3.3529   -0.6768 H         1 MOL         0.0387
-     12 H5         -0.5572    2.0845   -1.0885 H         1 MOL         0.0387
-     13 H6          2.6830   -1.3497    4.5939 H         1 MOL         0.0313
-     14 H7          1.5606   -2.6719    4.2175 H         1 MOL         0.0313
-     15 H8          3.2879   -3.0068    4.4254 H         1 MOL         0.0313
-     16 H9          1.8702   -1.7168   -0.0675 H         1 MOL         0.0437
-     17 H10         3.0571   -0.4743    0.3033 H         1 MOL         0.0437
-     18 H11         2.7024   -3.0141    2.0199 H         1 MOL         0.0383
-     19 H12         3.8301   -1.7107    2.4010 H         1 MOL         0.0383
-     20 H13         0.7885   -1.4199    2.1165 H         1 MOL         0.0394
-     21 H14         1.8788   -0.1017    2.5328 H         1 MOL         0.0394
+      1 C1          1.4387    1.3907   -0.6400 C.2       1 MOL        -0.1732
+      2 C2          1.0587    0.2352   -0.0758 C.2       1 MOL        -0.1684
+      3 C3          0.4863    2.3971   -1.1953 C.3       1 MOL        -0.0656
+      4 C4          2.5670   -2.2827    4.0333 C.3       1 MOL        -0.0923
+      5 C5          2.0180   -0.7777    0.4795 C.3       1 MOL        -0.0490
+      6 C6          2.8012   -2.0581    2.5473 C.3       1 MOL        -0.0838
+      7 C7          1.8091   -1.0434    1.9736 C.3       1 MOL        -0.0753
+      8 H1          2.4959    1.6331   -0.7073 H         1 MOL         0.1215
+      9 H2          0.0006   -0.0067   -0.0134 H         1 MOL         0.1193
+     10 H3          0.2960    2.1865   -2.2522 H         1 MOL         0.0394
+     11 H4          0.9168    3.4002   -1.1163 H         1 MOL         0.0394
+     12 H5         -0.4733    2.3956   -0.6687 H         1 MOL         0.0394
+     13 H6          2.6586   -1.3451    4.5908 H         1 MOL         0.0315
+     14 H7          1.5695   -2.6951    4.2154 H         1 MOL         0.0315
+     15 H8          3.3035   -2.9880    4.4307 H         1 MOL         0.0315
+     16 H9          1.8702   -1.7168   -0.0675 H         1 MOL         0.0453
+     17 H10         3.0571   -0.4743    0.3033 H         1 MOL         0.0453
+     18 H11         2.7024   -3.0141    2.0199 H         1 MOL         0.0430
+     19 H12         3.8301   -1.7107    2.4010 H         1 MOL         0.0430
+     20 H13         0.7885   -1.4199    2.1165 H         1 MOL         0.0387
+     21 H14         1.8788   -0.1017    2.5328 H         1 MOL         0.0387
 @<TRIPOS>BOND
      1    1    2 2
      2    1    3 1
diff --git a/tripos_mol2/mobley_8492526.mol2 b/tripos_mol2/mobley_8492526.mol2
new file mode 100644
index 00000000..8d2c66da
--- /dev/null
+++ b/tripos_mol2/mobley_8492526.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+pentanal
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.7927   -1.8633    0.7620 C.2       1 MOL         0.5624
+      2 C2         -1.1072    1.9827   -0.7362 C.3       1 MOL        -0.0921
+      3 C3          0.3998   -1.3953    0.4152 C.3       1 MOL        -0.1973
+      4 C4         -1.0622    0.5172   -0.3337 C.3       1 MOL        -0.0785
+      5 C5          0.3521    0.0848    0.0501 C.3       1 MOL        -0.0756
+      6 O1          2.7960   -1.1591    0.7265 O.2       1 MOL        -0.5243
+      7 H1          1.8649   -2.9224    1.0638 H         1 MOL        -0.0091
+      8 H2         -0.7472    2.6122    0.0836 H         1 MOL         0.0348
+      9 H3         -2.1290    2.2918   -0.9784 H         1 MOL         0.0348
+     10 H4         -0.4749    2.1692   -1.6103 H         1 MOL         0.0348
+     11 H5          0.0460   -2.0073   -0.4216 H         1 MOL         0.0652
+     12 H6         -0.2402   -1.5971    1.2807 H         1 MOL         0.0652
+     13 H7         -1.4259   -0.0956   -1.1667 H         1 MOL         0.0364
+     14 H8         -1.7431    0.3551    0.5101 H         1 MOL         0.0364
+     15 H9          0.7060    0.6861    0.8970 H         1 MOL         0.0534
+     16 H10         1.0381    0.2816   -0.7834 H         1 MOL         0.0534
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    6 2
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
+    14    5   15 1
+    15    5   16 1
diff --git a/mol2files_sybyl/mobley_8514745.mol2 b/tripos_mol2/mobley_8514745.mol2
similarity index 68%
rename from mol2files_sybyl/mobley_8514745.mol2
rename to tripos_mol2/mobley_8514745.mol2
index d17e5778..6db65f80 100644
--- a/mol2files_sybyl/mobley_8514745.mol2
+++ b/tripos_mol2/mobley_8514745.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-n_pentyl_acetate
+pentyl acetate
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          5.2396   -2.0410   -5.0250 C.2       1 MOL         0.6307
-      2 C2          5.9981   -3.2190   -5.5571 C.3       1 MOL        -0.1460
-      3 C3          0.8518   -0.3688    0.6905 C.3       1 MOL        -0.0896
-      4 C4          1.6513   -1.4310   -0.0471 C.3       1 MOL        -0.0783
-      5 C5          2.2938   -0.8687   -1.3148 C.3       1 MOL        -0.0762
-      6 C6          3.1237   -1.9294   -2.0346 C.3       1 MOL        -0.0892
-      7 C7          3.8013   -1.3663   -3.2758 C.3       1 MOL         0.1402
-      8 O1          5.2382   -0.9344   -5.5470 O.2       1 MOL        -0.5428
-      9 O2          4.5660   -2.3952   -3.8884 O.3       1 MOL        -0.4461
-     10 H1          5.3033   -4.0227   -5.8129 H         1 MOL         0.0743
-     11 H2          6.7242   -3.5589   -4.8143 H         1 MOL         0.0743
-     12 H3          6.5382   -2.9240   -6.4615 H         1 MOL         0.0743
-     13 H4          1.4920    0.4677    0.9886 H         1 MOL         0.0322
-     14 H5          0.0454    0.0222    0.0620 H         1 MOL         0.0322
-     15 H6          0.4031   -0.7919    1.5947 H         1 MOL         0.0322
-     16 H7          0.9892   -2.2661   -0.3036 H         1 MOL         0.0381
-     17 H8          2.4270   -1.8247    0.6201 H         1 MOL         0.0381
-     18 H9          1.5129   -0.4939   -1.9877 H         1 MOL         0.0438
-     19 H10         2.9330   -0.0158   -1.0553 H         1 MOL         0.0438
-     20 H11         2.4898   -2.7778   -2.3208 H         1 MOL         0.0520
-     21 H12         3.8852   -2.3389   -1.3593 H         1 MOL         0.0520
-     22 H13         4.4727   -0.5420   -3.0147 H         1 MOL         0.0550
-     23 H14         3.0598   -1.0074   -3.9966 H         1 MOL         0.0550
+      1 C1          5.2396   -2.0410   -5.0250 C.2       1 MOL         0.6433
+      2 C2          5.9981   -3.2190   -5.5571 C.3       1 MOL        -0.1645
+      3 C3          0.8518   -0.3688    0.6905 C.3       1 MOL        -0.0926
+      4 C4          1.6513   -1.4310   -0.0471 C.3       1 MOL        -0.0798
+      5 C5          2.2938   -0.8687   -1.3148 C.3       1 MOL        -0.0780
+      6 C6          3.1237   -1.9294   -2.0346 C.3       1 MOL        -0.1174
+      7 C7          3.8013   -1.3663   -3.2758 C.3       1 MOL         0.1550
+      8 O1          5.2382   -0.9344   -5.5470 O.2       1 MOL        -0.4996
+      9 O2          4.5660   -2.3952   -3.8884 O.3       1 MOL        -0.4766
+     10 H1          7.0002   -3.2421   -5.1220 H         1 MOL         0.0750
+     11 H2          6.0523   -3.1635   -6.6473 H         1 MOL         0.0750
+     12 H3          5.4770   -4.1404   -5.2814 H         1 MOL         0.0750
+     13 H4          1.4856    0.4815    0.9618 H         1 MOL         0.0327
+     14 H5          0.0267    0.0005    0.0732 H         1 MOL         0.0327
+     15 H6          0.4284   -0.7838    1.6105 H         1 MOL         0.0327
+     16 H7          0.9892   -2.2661   -0.3036 H         1 MOL         0.0422
+     17 H8          2.4270   -1.8247    0.6201 H         1 MOL         0.0422
+     18 H9          1.5129   -0.4939   -1.9877 H         1 MOL         0.0385
+     19 H10         2.9330   -0.0158   -1.0553 H         1 MOL         0.0385
+     20 H11         2.4898   -2.7778   -2.3208 H         1 MOL         0.0644
+     21 H12         3.8852   -2.3389   -1.3593 H         1 MOL         0.0644
+     22 H13         4.4727   -0.5420   -3.0147 H         1 MOL         0.0485
+     23 H14         3.0598   -1.0074   -3.9966 H         1 MOL         0.0485
 @<TRIPOS>BOND
      1    1    2 1
      2    1    8 2
diff --git a/tripos_mol2/mobley_8522124.mol2 b/tripos_mol2/mobley_8522124.mol2
new file mode 100644
index 00000000..dd36bcc2
--- /dev/null
+++ b/tripos_mol2/mobley_8522124.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+oct-1-yne
+   22    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.4560    2.8095   -3.1936 C.1       1 MOL        -0.1637
+      2 C2         -1.8978    1.8252   -2.7925 C.1       1 MOL        -0.1377
+      3 C3          1.8182   -1.2748    2.9619 C.3       1 MOL        -0.0925
+      4 C4         -1.2162    0.6181   -2.3049 C.3       1 MOL        -0.0048
+      5 C5          1.3218   -1.4581    1.5366 C.3       1 MOL        -0.0799
+      6 C6         -0.7189    0.8070   -0.8718 C.3       1 MOL        -0.0742
+      7 C7          0.5507   -0.2314    1.0499 C.3       1 MOL        -0.0818
+      8 C8          0.0244   -0.4332   -0.3721 C.3       1 MOL        -0.0784
+      9 H1         -2.9522    3.6823   -3.5485 H         1 MOL         0.1632
+     10 H2          0.9849   -1.0862    3.6462 H         1 MOL         0.0331
+     11 H3          2.5030   -0.4228    3.0181 H         1 MOL         0.0331
+     12 H4          2.3532   -2.1647    3.3085 H         1 MOL         0.0331
+     13 H5         -1.9047   -0.2337   -2.3500 H         1 MOL         0.0591
+     14 H6         -0.3717    0.3842   -2.9636 H         1 MOL         0.0591
+     15 H7          2.1786   -1.6447    0.8787 H         1 MOL         0.0386
+     16 H8          0.6786   -2.3447    1.4911 H         1 MOL         0.0386
+     17 H9         -1.5680    1.0188   -0.2094 H         1 MOL         0.0463
+     18 H10        -0.0547    1.6794   -0.8215 H         1 MOL         0.0463
+     19 H11         1.2047    0.6486    1.0783 H         1 MOL         0.0401
+     20 H12        -0.2885   -0.0322    1.7276 H         1 MOL         0.0401
+     21 H13        -0.6487   -1.2988   -0.3951 H         1 MOL         0.0412
+     22 H14         0.8613   -0.6559   -1.0452 H         1 MOL         0.0412
+@<TRIPOS>BOND
+     1    1    2 3
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    7 1
+     6    6    8 1
+     7    7    8 1
+     8    1    9 1
+     9    3   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
+    14    5   15 1
+    15    5   16 1
+    16    6   17 1
+    17    6   18 1
+    18    7   19 1
+    19    7   20 1
+    20    8   21 1
+    21    8   22 1
diff --git a/tripos_mol2/mobley_8525830.mol2 b/tripos_mol2/mobley_8525830.mol2
new file mode 100644
index 00000000..9f2ca2c5
--- /dev/null
+++ b/tripos_mol2/mobley_8525830.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+1-iodopentane
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.1339   -1.3875   -1.4660 C.3       1 MOL        -0.0925
+      2 C2          1.2425   -0.2585   -0.9722 C.3       1 MOL        -0.0800
+      3 C3          0.4443   -0.6145    0.2839 C.3       1 MOL        -0.0804
+      4 C4         -0.4711    0.5157    0.7620 C.3       1 MOL        -0.0759
+      5 C5         -1.2695    0.0906    1.9948 C.3       1 MOL         0.0676
+      6 I1         -2.5668    1.6658    2.6337 I         1 MOL        -0.2537
+      7 H1          2.8304   -1.7177   -0.6900 H         1 MOL         0.0338
+      8 H2          1.5234   -2.2504   -1.7511 H         1 MOL         0.0338
+      9 H3          2.7119   -1.0774   -2.3422 H         1 MOL         0.0338
+     10 H4          0.5600    0.0451   -1.7747 H         1 MOL         0.0400
+     11 H5          1.8733    0.6100   -0.7477 H         1 MOL         0.0400
+     12 H6          1.1553   -0.8619    1.0820 H         1 MOL         0.0416
+     13 H7         -0.1491   -1.5181    0.0983 H         1 MOL         0.0416
+     14 H8          0.1340    1.4008    0.9945 H         1 MOL         0.0537
+     15 H9         -1.1613    0.7997   -0.0409 H         1 MOL         0.0537
+     16 H10        -0.5886   -0.1713    2.8122 H         1 MOL         0.0714
+     17 H11        -1.8653   -0.8005    1.7677 H         1 MOL         0.0714
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    4   14 1
+    14    4   15 1
+    15    5   16 1
+    16    5   17 1
diff --git a/tripos_mol2/mobley_852937.mol2 b/tripos_mol2/mobley_852937.mol2
new file mode 100644
index 00000000..3ef49e60
--- /dev/null
+++ b/tripos_mol2/mobley_852937.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+4-fluorophenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1614
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1614
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1287
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1287
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.1106
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0885
+      7 O1          3.9735   -2.1903   -0.0490 O.3       1 MOL        -0.4945
+      8 F1         -0.2720    0.0665    2.6018 F         1 MOL        -0.1421
+      9 H1          1.9127   -1.0167   -1.1985 H         1 MOL         0.1477
+     10 H2          3.6821   -2.1136    2.5691 H         1 MOL         0.1477
+     11 H3         -0.0001   -0.0001    0.0004 H         1 MOL         0.1510
+     12 H4          1.7661   -1.0949    3.7610 H         1 MOL         0.1510
+     13 H5          4.6077   -2.5606    0.5854 H         1 MOL         0.4204
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
diff --git a/tripos_mol2/mobley_8558116.mol2 b/tripos_mol2/mobley_8558116.mol2
new file mode 100644
index 00000000..e33d91bc
--- /dev/null
+++ b/tripos_mol2/mobley_8558116.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+4-methylmorpholine
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3521    0.2583   -1.0073 C.3       1 MOL         0.1326
+      2 C2         -1.2153   -1.2330   -2.0646 C.3       1 MOL         0.1326
+      3 C3         -0.4555    1.4387   -1.5394 C.3       1 MOL         0.1270
+      4 C4         -1.9854   -0.0174   -2.5727 C.3       1 MOL         0.1270
+      5 C5          0.9621   -2.0406   -1.4116 C.3       1 MOL         0.1591
+      6 N1          0.2058   -0.8932   -1.9086 N.3       1 MOL        -0.7314
+      7 O1         -1.8315    1.0804   -1.6724 O.3       1 MOL        -0.4181
+      8 H1          1.4056    0.5516   -0.9335 H         1 MOL         0.0397
+      9 H2         -0.0006   -0.0002   -0.0003 H         1 MOL         0.0397
+     10 H3         -1.6368   -1.5566   -1.1039 H         1 MOL         0.0397
+     11 H4         -1.3338   -2.0534   -2.7816 H         1 MOL         0.0397
+     12 H5         -0.3956    2.2767   -0.8374 H         1 MOL         0.0535
+     13 H6         -0.0726    1.7872   -2.5061 H         1 MOL         0.0535
+     14 H7         -1.6549    0.2822   -3.5749 H         1 MOL         0.0535
+     15 H8         -3.0532   -0.2507   -2.6328 H         1 MOL         0.0535
+     16 H9          0.8454   -2.8899   -2.0899 H         1 MOL         0.0329
+     17 H10         0.6024   -2.3299   -0.4205 H         1 MOL         0.0329
+     18 H11         2.0241   -1.7909   -1.3398 H         1 MOL         0.0329
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    6 1
+     3    2    4 1
+     4    2    6 1
+     5    3    7 1
+     6    4    7 1
+     7    5    6 1
+     8    1    8 1
+     9    1    9 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    3   13 1
+    14    4   14 1
+    15    4   15 1
+    16    5   16 1
+    17    5   17 1
+    18    5   18 1
diff --git a/tripos_mol2/mobley_8573194.mol2 b/tripos_mol2/mobley_8573194.mol2
new file mode 100644
index 00000000..01e4f8a6
--- /dev/null
+++ b/tripos_mol2/mobley_8573194.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+butanal
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.4929    1.2003   -0.8111 C.2       1 MOL         0.5624
+      2 C2         -1.2663   -1.0584    0.6899 C.3       1 MOL        -0.0928
+      3 C3          0.8304    0.2084    0.1144 C.3       1 MOL        -0.1976
+      4 C4         -0.6335   -0.0320   -0.2353 C.3       1 MOL        -0.0758
+      5 O1          0.9273    1.7880   -1.7268 O.2       1 MOL        -0.5249
+      6 H1          2.5639    1.3777   -0.6117 H         1 MOL        -0.0089
+      7 H2         -0.7281   -2.0107    0.6461 H         1 MOL         0.0340
+      8 H3         -1.2423   -0.7020    1.7244 H         1 MOL         0.0340
+      9 H4         -2.3107   -1.2407    0.4175 H         1 MOL         0.0340
+     10 H5          0.9217    0.5978    1.1341 H         1 MOL         0.0653
+     11 H6          1.3970   -0.7271    0.0540 H         1 MOL         0.0653
+     12 H7         -1.1933    0.9087   -0.1693 H         1 MOL         0.0526
+     13 H8         -0.7187   -0.3782   -1.2723 H         1 MOL         0.0526
+@<TRIPOS>BOND
+     1    1    3 1
+     2    1    5 2
+     3    2    4 1
+     4    3    4 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
+    11    4   12 1
+    12    4   13 1
diff --git a/tripos_mol2/mobley_8578590.mol2 b/tripos_mol2/mobley_8578590.mol2
new file mode 100644
index 00000000..696949ed
--- /dev/null
+++ b/tripos_mol2/mobley_8578590.mol2
@@ -0,0 +1,27 @@
+@<TRIPOS>MOLECULE
+methylsulfinylmethane
+   10     9     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8446   -0.5678    0.4099 C.3       1 MOL        -0.1295
+      2 C2          1.0227    1.2504    2.4101 C.3       1 MOL        -0.1295
+      3 O1          2.1874   -1.1423    2.6713 O.2       1 MOL        -0.5060
+      4 S1          0.8616   -0.5489    2.2956 S.o       1 MOL         0.2666
+      5 H1          0.7501   -1.5984    0.0610 H         1 MOL         0.0831
+      6 H2          1.7774   -0.1354    0.0416 H         1 MOL         0.0831
+      7 H3         -0.0028    0.0231    0.0561 H         1 MOL         0.0831
+      8 H4          1.0572    1.5426    3.4619 H         1 MOL         0.0831
+      9 H5          0.1630    1.7160    1.9236 H         1 MOL         0.0831
+     10 H6          1.9431    1.5574    1.9091 H         1 MOL         0.0831
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 2
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
diff --git a/tripos_mol2/mobley_859464.mol2 b/tripos_mol2/mobley_859464.mol2
new file mode 100644
index 00000000..f168ee36
--- /dev/null
+++ b/tripos_mol2/mobley_859464.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+isobutyl acetate
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.9553    2.5470    2.0634 C.2       1 MOL         0.6438
+      2 C2          3.7244    1.9940    3.2248 C.3       1 MOL        -0.1687
+      3 C3          1.0495   -0.3816   -0.2534 C.3       1 MOL        -0.0897
+      4 C4          1.1039    1.1686   -2.2261 C.3       1 MOL        -0.0897
+      5 C5          1.9991    1.9493   -0.0132 C.3       1 MOL         0.1482
+      6 C6          1.8182    0.7470   -0.9439 C.3       1 MOL        -0.0984
+      7 O1          2.5971    3.7134    1.9718 O.2       1 MOL        -0.4932
+      8 O2          2.7244    1.5597    1.1457 O.3       1 MOL        -0.4760
+      9 H1          3.0325    1.6234    3.9851 H         1 MOL         0.0751
+     10 H2          4.3757    2.7671    3.6402 H         1 MOL         0.0751
+     11 H3          4.3467    1.1614    2.8841 H         1 MOL         0.0751
+     12 H4          0.0462   -0.0483    0.0327 H         1 MOL         0.0381
+     13 H5          1.5657   -0.7163    0.6529 H         1 MOL         0.0381
+     14 H6          0.9340   -1.2452   -0.9165 H         1 MOL         0.0381
+     15 H7          0.1076    1.5654   -2.0043 H         1 MOL         0.0381
+     16 H8          0.9803    0.3150   -2.9009 H         1 MOL         0.0381
+     17 H9          1.6660    1.9434   -2.7588 H         1 MOL         0.0381
+     18 H10         2.5635    2.7424   -0.5149 H         1 MOL         0.0624
+     19 H11         1.0314    2.3549    0.3013 H         1 MOL         0.0624
+     20 H12         2.8097    0.3560   -1.2057 H         1 MOL         0.0448
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    7 2
+     3    1    8 1
+     4    3    6 1
+     5    4    6 1
+     6    5    6 1
+     7    5    8 1
+     8    2    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    4   17 1
+    17    5   18 1
+    18    5   19 1
+    19    6   20 1
diff --git a/mol2files_sybyl/mobley_8614858.mol2 b/tripos_mol2/mobley_8614858.mol2
similarity index 69%
rename from mol2files_sybyl/mobley_8614858.mol2
rename to tripos_mol2/mobley_8614858.mol2
index 24e294b0..b2b1df07 100644
--- a/mol2files_sybyl/mobley_8614858.mol2
+++ b/tripos_mol2/mobley_8614858.mol2
@@ -1,33 +1,33 @@
 @<TRIPOS>MOLECULE
-n_heptane
+heptane
    23    22     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.3979    1.0564   -1.8399 C.3       1 MOL        -0.0896
-      2 C2          5.1832   -4.2033    2.1255 C.3       1 MOL        -0.0896
-      3 C3          1.4696   -0.4058   -1.4280 C.3       1 MOL        -0.0778
-      4 C4          3.9722   -3.9278    1.2486 C.3       1 MOL        -0.0778
-      5 C5          2.6412   -0.7215   -0.4958 C.3       1 MOL        -0.0767
-      6 C6          3.8954   -2.4552    0.8462 C.3       1 MOL        -0.0767
-      7 C7          2.6940   -2.1886   -0.0635 C.3       1 MOL        -0.0765
-      8 H1          0.6032    1.1994   -2.5792 H         1 MOL         0.0313
-      9 H2          2.3406    1.3853   -2.2883 H         1 MOL         0.0313
-     10 H3          1.1754    1.7034   -0.9865 H         1 MOL         0.0313
-     11 H4          6.1118   -3.9575    1.6006 H         1 MOL         0.0313
-     12 H5          5.1426   -3.6137    3.0469 H         1 MOL         0.0313
-     13 H6          5.2188   -5.2619    2.4010 H         1 MOL         0.0313
-     14 H7          1.5717   -1.0173   -2.3325 H         1 MOL         0.0371
-     15 H8          0.5257   -0.6979   -0.9535 H         1 MOL         0.0371
-     16 H9          3.0633   -4.2137    1.7907 H         1 MOL         0.0371
-     17 H10         4.0269   -4.5564    0.3522 H         1 MOL         0.0371
-     18 H11         3.5720   -0.4682   -1.0184 H         1 MOL         0.0379
-     19 H12         2.5908   -0.0762    0.3896 H         1 MOL         0.0379
-     20 H13         3.8205   -1.8317    1.7455 H         1 MOL         0.0379
-     21 H14         4.8192   -2.1675    0.3296 H         1 MOL         0.0379
-     22 H15         1.7748   -2.4563    0.4695 H         1 MOL         0.0383
-     23 H16         2.7555   -2.8311   -0.9502 H         1 MOL         0.0383
+      1 C1          1.3979    1.0564   -1.8399 C.3       1 MOL        -0.0923
+      2 C2          5.1832   -4.2033    2.1255 C.3       1 MOL        -0.0923
+      3 C3          1.4696   -0.4058   -1.4280 C.3       1 MOL        -0.0799
+      4 C4          3.9722   -3.9278    1.2486 C.3       1 MOL        -0.0799
+      5 C5          2.6412   -0.7215   -0.4958 C.3       1 MOL        -0.0791
+      6 C6          3.8954   -2.4552    0.8462 C.3       1 MOL        -0.0791
+      7 C7          2.6940   -2.1886   -0.0635 C.3       1 MOL        -0.0784
+      8 H1          1.2955    1.6913   -0.9539 H         1 MOL         0.0324
+      9 H2          0.5363    1.2402   -2.4894 H         1 MOL         0.0324
+     10 H3          2.3033    1.3697   -2.3678 H         1 MOL         0.0324
+     11 H4          6.1101   -3.9279    1.6123 H         1 MOL         0.0324
+     12 H5          5.1270   -3.6376    3.0610 H         1 MOL         0.0324
+     13 H6          5.2364   -5.2676    2.3749 H         1 MOL         0.0324
+     14 H7          1.5717   -1.0173   -2.3325 H         1 MOL         0.0381
+     15 H8          0.5257   -0.6979   -0.9535 H         1 MOL         0.0381
+     16 H9          3.0633   -4.2137    1.7907 H         1 MOL         0.0381
+     17 H10         4.0269   -4.5564    0.3522 H         1 MOL         0.0381
+     18 H11         3.5720   -0.4682   -1.0184 H         1 MOL         0.0390
+     19 H12         2.5908   -0.0762    0.3896 H         1 MOL         0.0390
+     20 H13         3.8205   -1.8317    1.7455 H         1 MOL         0.0390
+     21 H14         4.8192   -2.1675    0.3296 H         1 MOL         0.0390
+     22 H15         1.7748   -2.4563    0.4695 H         1 MOL         0.0392
+     23 H16         2.7555   -2.8311   -0.9502 H         1 MOL         0.0392
 @<TRIPOS>BOND
      1    1    3 1
      2    2    4 1
diff --git a/tripos_mol2/mobley_8668219.mol2 b/tripos_mol2/mobley_8668219.mol2
new file mode 100644
index 00000000..4b2b679d
--- /dev/null
+++ b/tripos_mol2/mobley_8668219.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+(3R)-2,3-dimethylpentane
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.3061   -0.8373   -1.3650 C.3       1 MOL        -0.0918
+      2 C2          2.9709    0.2099   -0.3558 C.3       1 MOL        -0.0899
+      3 C3          1.5505   -1.4931    0.8052 C.3       1 MOL        -0.0899
+      4 C4          0.5704    1.4923    1.1226 C.3       1 MOL        -0.0902
+      5 C5         -0.9814   -0.0321   -0.1150 C.3       1 MOL        -0.0782
+      6 C6          1.5775   -0.4214   -0.2915 C.3       1 MOL        -0.0617
+      7 C7          0.4243    0.6095   -0.1250 C.3       1 MOL        -0.0571
+      8 H1         -1.2465   -0.1948   -2.2496 H         1 MOL         0.0328
+      9 H2         -0.5992   -1.6592   -1.5098 H         1 MOL         0.0328
+     10 H3         -2.3183   -1.2509   -1.3152 H         1 MOL         0.0328
+     11 H4          3.2044    0.7624    0.5588 H         1 MOL         0.0329
+     12 H5          3.0290    0.9225   -1.1862 H         1 MOL         0.0329
+     13 H6          3.7509   -0.5415   -0.5126 H         1 MOL         0.0329
+     14 H7          1.7058   -1.0363    1.7889 H         1 MOL         0.0329
+     15 H8          2.3466   -2.2291    0.6530 H         1 MOL         0.0329
+     16 H9          0.5926   -2.0215    0.8380 H         1 MOL         0.0329
+     17 H10         0.5432    0.9005    2.0418 H         1 MOL         0.0335
+     18 H11         1.5034    2.0638    1.1073 H         1 MOL         0.0335
+     19 H12        -0.2550    2.2108    1.1825 H         1 MOL         0.0335
+     20 H13        -1.0518   -0.7090    0.7463 H         1 MOL         0.0379
+     21 H14        -1.7534    0.7315    0.0345 H         1 MOL         0.0379
+     22 H15         1.4164   -0.9543   -1.2370 H         1 MOL         0.0439
+     23 H16         0.4622    1.2819   -0.9938 H         1 MOL         0.0429
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    6 1
+     3    3    6 1
+     4    4    7 1
+     5    5    7 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
+    21    6   22 1
+    22    7   23 1
diff --git a/tripos_mol2/mobley_8685905.mol2 b/tripos_mol2/mobley_8685905.mol2
new file mode 100644
index 00000000..609b771f
--- /dev/null
+++ b/tripos_mol2/mobley_8685905.mol2
@@ -0,0 +1,23 @@
+@<TRIPOS>MOLECULE
+(2R)-2-bromo-1,1,1,2-tetrafluoro-ethane
+    8     7     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.6040    0.4355   -0.0755 C.3       1 MOL         0.2014
+      2 C2          0.5410   -0.5398   -0.0399 C.3       1 MOL         0.6085
+      3 F1         -0.4812    1.2250   -1.1731 F         1 MOL        -0.1745
+      4 F2          0.5556   -1.3294   -1.1352 F         1 MOL        -0.2164
+      5 F3          0.4882   -1.3349    1.0494 F         1 MOL        -0.2164
+      6 F4          1.7196    0.1226   -0.0056 F         1 MOL        -0.2164
+      7 Br1        -0.6094    1.5413    1.5214 Br        1 MOL        -0.1012
+      8 H1         -1.5703   -0.0730   -0.1186 H         1 MOL         0.1151
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    7 1
+     4    2    4 1
+     5    2    5 1
+     6    2    6 1
+     7    1    8 1
diff --git a/tripos_mol2/mobley_8691603.mol2 b/tripos_mol2/mobley_8691603.mol2
new file mode 100644
index 00000000..6cbec650
--- /dev/null
+++ b/tripos_mol2/mobley_8691603.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+m-cresol
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0935
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1663
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1613
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.2154
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0389
+      6 C6          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1269
+      7 C7         -0.3892    0.1293    2.6750 C.3       1 MOL        -0.0566
+      8 O1          3.8889   -2.2327    2.7053 O.3       1 MOL        -0.4999
+      9 H1          1.9181   -1.0203   -1.1978 H         1 MOL         0.1348
+     10 H2          0.0044   -0.0017   -0.0089 H         1 MOL         0.1323
+     11 H3          3.7583   -2.0757    0.0777 H         1 MOL         0.1488
+     12 H4          1.7692   -1.0964    3.7626 H         1 MOL         0.1329
+     13 H5         -1.1813   -0.6133    2.8305 H         1 MOL         0.0460
+     14 H6         -0.0844    0.5229    3.6533 H         1 MOL         0.0460
+     15 H7         -0.8086    0.9723    2.1103 H         1 MOL         0.0460
+     16 H8          3.7161   -2.1679    3.6580 H         1 MOL         0.4181
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    4    5 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
diff --git a/tripos_mol2/mobley_8705848.mol2 b/tripos_mol2/mobley_8705848.mol2
new file mode 100644
index 00000000..6ecb1ea3
--- /dev/null
+++ b/tripos_mol2/mobley_8705848.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+N-isopropylpropan-2-amine
+   22    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.5602    0.7002    2.5783 C.3       1 MOL        -0.0998
+      2 C2          0.2583   -1.4395    2.8478 C.3       1 MOL        -0.0998
+      3 C3          1.4260   -1.0842   -1.1062 C.3       1 MOL        -0.0998
+      4 C4          3.8450   -1.0259   -0.4055 C.3       1 MOL        -0.0998
+      5 C5          0.9766   -0.5163    1.8745 C.3       1 MOL         0.1692
+      6 C6          2.4184   -0.6430   -0.0401 C.3       1 MOL         0.1692
+      7 N1          2.0725   -1.2697    1.2178 N.3       1 MOL        -0.8147
+      8 H1          2.2636    0.3978    3.3609 H         1 MOL         0.0376
+      9 H2          2.0910    1.3524    1.8757 H         1 MOL         0.0376
+     10 H3          0.7683    1.2957    3.0458 H         1 MOL         0.0376
+     11 H4          0.9397   -1.7789    3.6357 H         1 MOL         0.0376
+     12 H5         -0.1305   -2.3236    2.3319 H         1 MOL         0.0376
+     13 H6         -0.5816   -0.9320    3.3353 H         1 MOL         0.0376
+     14 H7          1.4720   -2.1676   -1.2573 H         1 MOL         0.0376
+     15 H8          0.3988   -0.8214   -0.8297 H         1 MOL         0.0376
+     16 H9          1.6433   -0.5987   -2.0639 H         1 MOL         0.0376
+     17 H10         3.9328   -2.1090   -0.5448 H         1 MOL         0.0376
+     18 H11         4.5430   -0.7280    0.3837 H         1 MOL         0.0376
+     19 H12         4.1614   -0.5475   -1.3392 H         1 MOL         0.0376
+     20 H13         0.2770   -0.1903    1.0971 H         1 MOL         0.0335
+     21 H14         2.3549    0.4424    0.0940 H         1 MOL         0.0335
+     22 H15         2.8670   -1.2675    1.8434 H         1 MOL         0.3575
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    5 1
+     3    3    6 1
+     4    4    6 1
+     5    5    7 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    6   21 1
+    21    7   22 1
diff --git a/tripos_mol2/mobley_8713762.mol2 b/tripos_mol2/mobley_8713762.mol2
new file mode 100644
index 00000000..51349eb0
--- /dev/null
+++ b/tripos_mol2/mobley_8713762.mol2
@@ -0,0 +1,75 @@
+@<TRIPOS>MOLECULE
+S-propyl N,N-dipropylcarbamothioate
+   34    33     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.8334   -1.5092    2.5449 C.2       1 MOL         0.6910
+      2 C2          0.6422   -0.0861   -1.6898 C.3       1 MOL        -0.0925
+      3 C3         -3.7186    2.1948    2.7456 C.3       1 MOL        -0.0925
+      4 C4          0.8320   -6.3045    3.9551 C.3       1 MOL        -0.0920
+      5 C5          0.4471   -0.0425   -0.1808 C.3       1 MOL        -0.1046
+      6 C6         -3.1699    0.8656    2.2466 C.3       1 MOL        -0.1046
+      7 C7          0.6336   -5.3821    2.7612 C.3       1 MOL        -0.0736
+      8 C8         -0.9439   -0.4951    0.2466 C.3       1 MOL         0.0978
+      9 C9         -1.6470    0.8388    2.1958 C.3       1 MOL         0.0978
+     10 C10         0.0370   -4.0470    3.1923 C.3       1 MOL         0.0044
+     11 N1         -1.1302   -0.4301    1.6971 N.am      1 MOL        -0.4659
+     12 O1         -0.9795   -1.4838    3.7650 O.2       1 MOL        -0.5964
+     13 S1         -0.1872   -2.9635    1.7647 S.3       1 MOL        -0.2859
+     14 H1          0.4919   -1.0995   -2.0754 H         1 MOL         0.0354
+     15 H2         -0.0796    0.5737   -2.1820 H         1 MOL         0.0354
+     16 H3          1.6462    0.2451   -1.9721 H         1 MOL         0.0354
+     17 H4         -3.3509    2.4177    3.7523 H         1 MOL         0.0354
+     18 H5         -3.4014    3.0059    2.0823 H         1 MOL         0.0354
+     19 H6         -4.8126    2.1907    2.7709 H         1 MOL         0.0354
+     20 H7          1.4856   -5.8436    4.7027 H         1 MOL         0.0378
+     21 H8         -0.1297   -6.5200    4.4314 H         1 MOL         0.0378
+     22 H9          1.2789   -7.2551    3.6465 H         1 MOL         0.0378
+     23 H10         0.6060    0.9861    0.1633 H         1 MOL         0.0526
+     24 H11         1.2101   -0.6667    0.2991 H         1 MOL         0.0526
+     25 H12        -3.5610    0.6812    1.2393 H         1 MOL         0.0526
+     26 H13        -3.5393    0.0589    2.8908 H         1 MOL         0.0526
+     27 H14        -0.0246   -5.8792    2.0383 H         1 MOL         0.0524
+     28 H15         1.6025   -5.2274    2.2714 H         1 MOL         0.0524
+     29 H16        -1.7030    0.1529   -0.2028 H         1 MOL         0.0545
+     30 H17        -1.1423   -1.5235   -0.0712 H         1 MOL         0.0545
+     31 H18        -1.2810    1.6201    1.5223 H         1 MOL         0.0545
+     32 H19        -1.2133    1.0117    3.1858 H         1 MOL         0.0545
+     33 H20        -0.9362   -4.1951    3.6713 H         1 MOL         0.0785
+     34 H21         0.6937   -3.5439    3.9093 H         1 MOL         0.0785
+@<TRIPOS>BOND
+     1    1   11 am
+     2    1   12 2
+     3    1   13 1
+     4    2    5 1
+     5    3    6 1
+     6    4    7 1
+     7    5    8 1
+     8    6    9 1
+     9    7   10 1
+    10    8   11 1
+    11    9   11 1
+    12   10   13 1
+    13    2   14 1
+    14    2   15 1
+    15    2   16 1
+    16    3   17 1
+    17    3   18 1
+    18    3   19 1
+    19    4   20 1
+    20    4   21 1
+    21    4   22 1
+    22    5   23 1
+    23    5   24 1
+    24    6   25 1
+    25    6   26 1
+    26    7   27 1
+    27    7   28 1
+    28    8   29 1
+    29    8   30 1
+    30    9   31 1
+    31    9   32 1
+    32   10   33 1
+    33   10   34 1
diff --git a/tripos_mol2/mobley_8723116.mol2 b/tripos_mol2/mobley_8723116.mol2
new file mode 100644
index 00000000..8aea50a3
--- /dev/null
+++ b/tripos_mol2/mobley_8723116.mol2
@@ -0,0 +1,36 @@
+@<TRIPOS>MOLECULE
+4-chloroaniline
+   14    14     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1889
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1889
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0831
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0831
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.1501
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0297
+      7 N1          4.0101   -2.2121   -0.0736 N.pl3     1 MOL        -0.8271
+      8 Cl1        -0.5670    0.2233    2.7855 Cl        1 MOL        -0.1024
+      9 H1          1.9083   -1.0155   -1.1989 H         1 MOL         0.1354
+     10 H2          3.6795   -2.1140    2.5734 H         1 MOL         0.1354
+     11 H3          0.0058   -0.0049   -0.0139 H         1 MOL         0.1449
+     12 H4          1.7794   -1.1044    3.7623 H         1 MOL         0.1449
+     13 H5          4.0050   -2.2332   -1.0734 H         1 MOL         0.3963
+     14 H6          4.7229   -2.6766    0.4521 H         1 MOL         0.3963
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
diff --git a/mol2files_sybyl/mobley_8739734.mol2 b/tripos_mol2/mobley_8739734.mol2
similarity index 50%
rename from mol2files_sybyl/mobley_8739734.mol2
rename to tripos_mol2/mobley_8739734.mol2
index 3883042e..b40831d2 100644
--- a/mol2files_sybyl/mobley_8739734.mol2
+++ b/tripos_mol2/mobley_8739734.mol2
@@ -1,26 +1,26 @@
 @<TRIPOS>MOLECULE
-3_methylbutan_2_one
+3-methylbutan-2-one
    16    15     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.0457    2.1350   -0.1210 C.2       1 MOL         0.5612
-      2 C2          0.1910    0.8581    0.6456 C.3       1 MOL        -0.1969
-      3 C3          1.7494    3.8113    0.3319 C.3       1 MOL        -0.0841
-      4 C4         -0.6398    4.5643    0.1508 C.3       1 MOL        -0.0841
-      5 C5          0.2943    3.4405    0.5922 C.3       1 MOL        -0.1647
-      6 O1         -0.4680    2.1055   -1.2770 O.2       1 MOL        -0.5292
-      7 H1          1.2617    0.7110    0.8031 H         1 MOL         0.0625
-      8 H2         -0.2031    0.0111    0.0766 H         1 MOL         0.0625
-      9 H3         -0.3303    0.9022    1.6050 H         1 MOL         0.0625
-     10 H4          1.9430    3.9297   -0.7400 H         1 MOL         0.0406
-     11 H5          2.0090    4.7501    0.8322 H         1 MOL         0.0406
-     12 H6          2.4273    3.0362    0.7039 H         1 MOL         0.0406
-     13 H7         -1.6867    4.2866    0.3144 H         1 MOL         0.0406
-     14 H8         -0.5200    4.7914   -0.9143 H         1 MOL         0.0406
-     15 H9         -0.4403    5.4802    0.7167 H         1 MOL         0.0406
-     16 H10         0.1432    3.2810    1.6665 H         1 MOL         0.0668
+      1 C1         -0.0457    2.1350   -0.1210 C.2       1 MOL         0.5663
+      2 C2          0.1910    0.8581    0.6456 C.3       1 MOL        -0.2023
+      3 C3          1.7494    3.8113    0.3319 C.3       1 MOL        -0.0863
+      4 C4         -0.6398    4.5643    0.1508 C.3       1 MOL        -0.0863
+      5 C5          0.2943    3.4405    0.5922 C.3       1 MOL        -0.1645
+      6 O1         -0.4680    2.1055   -1.2770 O.2       1 MOL        -0.5314
+      7 H1         -0.7063    0.5883    1.2067 H         1 MOL         0.0633
+      8 H2          1.0184    1.0000    1.3469 H         1 MOL         0.0633
+      9 H3          0.4593    0.0568   -0.0474 H         1 MOL         0.0633
+     10 H4          1.9317    3.9774   -0.7357 H         1 MOL         0.0427
+     11 H5          2.0227    4.7240    0.8717 H         1 MOL         0.0427
+     12 H6          2.4249    3.0146    0.6598 H         1 MOL         0.0427
+     13 H7         -0.5280    4.7647   -0.9203 H         1 MOL         0.0427
+     14 H8         -0.4279    5.4965    0.6860 H         1 MOL         0.0427
+     15 H9         -1.6850    4.2968    0.3377 H         1 MOL         0.0427
+     16 H10         0.1432    3.2810    1.6665 H         1 MOL         0.0582
 @<TRIPOS>BOND
      1    1    2 1
      2    1    5 1
diff --git a/tripos_mol2/mobley_8746821.mol2 b/tripos_mol2/mobley_8746821.mol2
new file mode 100644
index 00000000..bbd60195
--- /dev/null
+++ b/tripos_mol2/mobley_8746821.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+2,3-dimethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2503
+      2 C2          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0953
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3968
+      4 C4          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.1908
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4144
+      6 C6          2.8944   -0.2501    3.6321 C.3       1 MOL        -0.0497
+      7 C7          0.9623   -2.1430    4.7564 C.3       1 MOL        -0.1486
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6707
+      9 H1         -0.0016   -0.0005    0.0001 H         1 MOL         0.1419
+     10 H2          2.0800    0.6378    1.2016 H         1 MOL         0.1356
+     11 H3         -1.5508   -1.6293    1.0922 H         1 MOL         0.0205
+     12 H4          2.7154    0.6235    4.2719 H         1 MOL         0.0458
+     13 H5          3.2494   -1.0754    4.2641 H         1 MOL         0.0458
+     14 H6          3.7113   -0.0097    2.9380 H         1 MOL         0.0458
+     15 H7          0.5230   -1.5246    5.5476 H         1 MOL         0.0529
+     16 H8          0.5169   -3.1441    4.8070 H         1 MOL         0.0529
+     17 H9          2.0343   -2.2597    4.9580 H         1 MOL         0.0529
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    8 ar
+     5    4    5 ar
+     6    4    6 1
+     7    5    7 1
+     8    5    8 ar
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/mol2files_sybyl/mobley_8754702.mol2 b/tripos_mol2/mobley_8754702.mol2
similarity index 72%
rename from mol2files_sybyl/mobley_8754702.mol2
rename to tripos_mol2/mobley_8754702.mol2
index b68349a2..4d088b0a 100644
--- a/mol2files_sybyl/mobley_8754702.mol2
+++ b/tripos_mol2/mobley_8754702.mol2
@@ -1,24 +1,24 @@
 @<TRIPOS>MOLECULE
-n_propyl_formate
+propyl formate
    14    13     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          2.6256   -1.8218    4.7997 C.2       1 MOL         0.6283
-      2 C2         -0.0035   -0.6640    0.8700 C.3       1 MOL        -0.0901
-      3 C3          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.0945
-      4 C4          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1342
-      5 O1          1.8774   -2.6811    5.2388 O.2       1 MOL        -0.5344
-      6 O2          2.4570   -1.0814    3.6686 O.3       1 MOL        -0.4459
-      7 H1          3.5699   -1.5249    5.2816 H         1 MOL         0.0743
-      8 H2         -0.9070   -0.4562    1.4521 H         1 MOL         0.0367
-      9 H3          0.0000    0.0000   -0.0000 H         1 MOL         0.0367
-     10 H4         -0.0566   -1.6961    0.5094 H         1 MOL         0.0367
-     11 H5          1.2990    0.6047    2.0239 H         1 MOL         0.0532
-     12 H6          2.1379   -0.6194    1.0950 H         1 MOL         0.0532
-     13 H7          0.4098   -1.1652    3.5724 H         1 MOL         0.0558
-     14 H8          1.2804   -2.4035    2.6318 H         1 MOL         0.0558
+      1 C1          2.6256   -1.8218    4.7997 C.2       1 MOL         0.6290
+      2 C2         -0.0035   -0.6640    0.8700 C.3       1 MOL        -0.0919
+      3 C3          1.2444   -0.4434    1.7060 C.3       1 MOL        -0.1076
+      4 C4          1.2749   -1.3494    2.9273 C.3       1 MOL         0.1314
+      5 O1          1.8774   -2.6811    5.2388 O.2       1 MOL        -0.5397
+      6 O2          2.4570   -1.0814    3.6686 O.3       1 MOL        -0.4474
+      7 H1          3.5699   -1.5249    5.2816 H         1 MOL         0.0782
+      8 H2         -0.0766   -1.7059    0.5423 H         1 MOL         0.0372
+      9 H3         -0.8985   -0.4284    1.4543 H         1 MOL         0.0372
+     10 H4          0.0009   -0.0237   -0.0177 H         1 MOL         0.0372
+     11 H5          1.2990    0.6047    2.0239 H         1 MOL         0.0533
+     12 H6          2.1379   -0.6194    1.0950 H         1 MOL         0.0533
+     13 H7          0.4098   -1.1652    3.5724 H         1 MOL         0.0649
+     14 H8          1.2804   -2.4035    2.6318 H         1 MOL         0.0649
 @<TRIPOS>BOND
      1    1    5 2
      2    1    6 1
diff --git a/tripos_mol2/mobley_8764620.mol2 b/tripos_mol2/mobley_8764620.mol2
new file mode 100644
index 00000000..5126a422
--- /dev/null
+++ b/tripos_mol2/mobley_8764620.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+pyridine-3-carbonitrile
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.8350   -0.2828    3.6206 C.1       1 MOL         0.2349
+      2 C2          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2521
+      3 C3          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0542
+      4 C4         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.4166
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4353
+      6 C6          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.1360
+      7 N1          3.7975   -0.0063    4.2071 N.1       1 MOL        -0.3518
+      8 N2         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6629
+      9 H1         -0.0010   -0.0002    0.0000 H         1 MOL         0.1517
+     10 H2          2.0777    0.6377    1.1968 H         1 MOL         0.1521
+     11 H3         -1.5504   -1.6290    1.0917 H         1 MOL         0.0304
+     12 H4          0.8767   -1.9834    4.3904 H         1 MOL         0.0359
+@<TRIPOS>BOND
+     1    1    6 1
+     2    1    7 3
+     3    2    3 ar
+     4    2    4 ar
+     5    3    6 ar
+     6    4    8 ar
+     7    5    6 ar
+     8    5    8 ar
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
diff --git a/mol2files_sybyl/mobley_8765203.mol2 b/tripos_mol2/mobley_8765203.mol2
similarity index 70%
rename from mol2files_sybyl/mobley_8765203.mol2
rename to tripos_mol2/mobley_8765203.mol2
index a9726eb3..924f785c 100644
--- a/mol2files_sybyl/mobley_8765203.mol2
+++ b/tripos_mol2/mobley_8765203.mol2
@@ -1,23 +1,23 @@
 @<TRIPOS>MOLECULE
-2_methylbuta_13_diene
+isoprene
    13    12     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.1320   -0.3173    1.0280 C.2       1 MOL        -0.2111
-      2 C2         -0.9685   -3.9040    0.9358 C.2       1 MOL        -0.2137
-      3 C3         -0.4458   -1.5741    1.3661 C.2       1 MOL        -0.1324
-      4 C4         -0.6566   -2.6892    0.4542 C.2       1 MOL        -0.0866
-      5 C5         -0.5216   -2.4669   -1.0269 C.3       1 MOL        -0.0560
-      6 H1          0.0010    0.4342    1.7998 H         1 MOL         0.1129
-      7 H2         -0.0001    0.0000   -0.0000 H         1 MOL         0.1129
-      8 H3         -1.1296   -4.7487    0.2734 H         1 MOL         0.1135
-      9 H4         -1.0719   -4.0913    2.0002 H         1 MOL         0.1135
-     10 H5         -0.5555   -1.7884    2.4280 H         1 MOL         0.1225
-     11 H6         -1.2432   -1.7199   -1.3747 H         1 MOL         0.0414
-     12 H7         -0.7053   -3.3842   -1.5977 H         1 MOL         0.0414
-     13 H8          0.4888   -2.1265   -1.2779 H         1 MOL         0.0414
+      1 C1         -0.1320   -0.3173    1.0280 C.2       1 MOL        -0.2112
+      2 C2         -0.9685   -3.9040    0.9358 C.2       1 MOL        -0.2146
+      3 C3         -0.4458   -1.5741    1.3661 C.2       1 MOL        -0.1296
+      4 C4         -0.6566   -2.6892    0.4542 C.2       1 MOL        -0.0795
+      5 C5         -0.5216   -2.4669   -1.0269 C.3       1 MOL        -0.0626
+      6 H1          0.0010    0.4342    1.7998 H         1 MOL         0.1127
+      7 H2         -0.0001    0.0000   -0.0000 H         1 MOL         0.1127
+      8 H3         -1.1296   -4.7487    0.2734 H         1 MOL         0.1131
+      9 H4         -1.0719   -4.0913    2.0002 H         1 MOL         0.1131
+     10 H5         -0.5555   -1.7884    2.4280 H         1 MOL         0.1178
+     11 H6         -1.4824   -2.1759   -1.4649 H         1 MOL         0.0426
+     12 H7         -0.1890   -3.3714   -1.5487 H         1 MOL         0.0426
+     13 H8          0.2146   -1.6834   -1.2364 H         1 MOL         0.0426
 @<TRIPOS>BOND
      1    1    3 2
      2    2    4 2
diff --git a/mol2files_sybyl/mobley_8772587.mol2 b/tripos_mol2/mobley_8772587.mol2
similarity index 72%
rename from mol2files_sybyl/mobley_8772587.mol2
rename to tripos_mol2/mobley_8772587.mol2
index 26def707..76e18971 100644
--- a/mol2files_sybyl/mobley_8772587.mol2
+++ b/tripos_mol2/mobley_8772587.mol2
@@ -1,24 +1,24 @@
 @<TRIPOS>MOLECULE
-1_iodobutane
+1-iodobutane
    14    13     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.0304    0.4285    1.0065 C.3       1 MOL        -0.0917
-      2 C2          0.7904   -0.4199    1.9648 C.3       1 MOL        -0.0805
-      3 C3          0.7704    0.1560    3.3812 C.3       1 MOL        -0.0725
-      4 C4          1.5645   -0.7246    4.3451 C.3       1 MOL         0.0735
-      5 I1          1.4997    0.0759    6.3267 I         1 MOL        -0.2580
-      6 H1          0.3609    1.4495    0.9528 H         1 MOL         0.0344
-      7 H2          0.0000    0.0000    0.0000 H         1 MOL         0.0344
-      8 H3         -1.0770    0.4774    1.3236 H         1 MOL         0.0344
-      9 H4          1.8227   -0.4767    1.6004 H         1 MOL         0.0425
-     10 H5          0.3919   -1.4411    1.9722 H         1 MOL         0.0425
-     11 H6          1.1894    1.1699    3.3674 H         1 MOL         0.0504
-     12 H7         -0.2684    0.2448    3.7231 H         1 MOL         0.0504
-     13 H8          2.6075   -0.7955    4.0167 H         1 MOL         0.0702
-     14 H9          1.1545   -1.7407    4.3506 H         1 MOL         0.0702
+      1 C1         -0.0304    0.4285    1.0065 C.3       1 MOL        -0.0926
+      2 C2          0.7904   -0.4199    1.9648 C.3       1 MOL        -0.0812
+      3 C3          0.7704    0.1560    3.3812 C.3       1 MOL        -0.0769
+      4 C4          1.5645   -0.7246    4.3451 C.3       1 MOL         0.0706
+      5 I1          1.4997    0.0759    6.3267 I         1 MOL        -0.2559
+      6 H1         -1.0694    0.5057    1.3423 H         1 MOL         0.0357
+      7 H2          0.3830    1.4401    0.9470 H         1 MOL         0.0357
+      8 H3         -0.0251   -0.0005   -0.0005 H         1 MOL         0.0357
+      9 H4          1.8227   -0.4767    1.6004 H         1 MOL         0.0401
+     10 H5          0.3919   -1.4411    1.9722 H         1 MOL         0.0401
+     11 H6          1.1894    1.1699    3.3674 H         1 MOL         0.0530
+     12 H7         -0.2684    0.2448    3.7231 H         1 MOL         0.0530
+     13 H8          2.6075   -0.7955    4.0167 H         1 MOL         0.0713
+     14 H9          1.1545   -1.7407    4.3506 H         1 MOL         0.0713
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_8785107.mol2 b/tripos_mol2/mobley_8785107.mol2
new file mode 100644
index 00000000..efb3ac58
--- /dev/null
+++ b/tripos_mol2/mobley_8785107.mol2
@@ -0,0 +1,46 @@
+@<TRIPOS>MOLECULE
+(2S,5S)-2,5-dimethyltetrahydrofuran
+   19    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.4379    1.1032   -0.8866 C.3       1 MOL        -0.1085
+      2 C2         -0.9465    1.1034   -0.2868 C.3       1 MOL        -0.1085
+      3 C3          1.1657    0.1344    0.0305 C.3       1 MOL         0.1353
+      4 C4         -1.1147   -0.3595    0.0889 C.3       1 MOL         0.1353
+      5 C5          2.3395   -0.5598   -0.6326 C.3       1 MOL        -0.0980
+      6 C6         -2.0749   -0.5808    1.2417 C.3       1 MOL        -0.0980
+      7 O1          0.1931   -0.8409    0.4448 O.3       1 MOL        -0.4286
+      8 H1          0.3956    0.7194   -1.9130 H         1 MOL         0.0548
+      9 H2          0.9009    2.0936   -0.9106 H         1 MOL         0.0548
+     10 H3         -0.9629    1.7440    0.6035 H         1 MOL         0.0548
+     11 H4         -1.7187    1.4562   -0.9761 H         1 MOL         0.0548
+     12 H5          1.5061    0.6531    0.9345 H         1 MOL         0.0450
+     13 H6         -1.4442   -0.9381   -0.7826 H         1 MOL         0.0450
+     14 H7          2.0123   -1.0807   -1.5354 H         1 MOL         0.0436
+     15 H8          2.7835   -1.2895    0.0485 H         1 MOL         0.0436
+     16 H9          3.1050    0.1690   -0.9093 H         1 MOL         0.0436
+     17 H10        -1.7567   -0.0088    2.1164 H         1 MOL         0.0436
+     18 H11        -2.1078   -1.6390    1.5109 H         1 MOL         0.0436
+     19 H12        -3.0819   -0.2607    0.9640 H         1 MOL         0.0436
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    3    7 1
+     6    4    6 1
+     7    4    7 1
+     8    1    8 1
+     9    1    9 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    5   14 1
+    15    5   15 1
+    16    5   16 1
+    17    6   17 1
+    18    6   18 1
+    19    6   19 1
diff --git a/tripos_mol2/mobley_8789465.mol2 b/tripos_mol2/mobley_8789465.mol2
new file mode 100644
index 00000000..eb0e7713
--- /dev/null
+++ b/tripos_mol2/mobley_8789465.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+2-iodophenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0739
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1702
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.2186
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0657
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.1604
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0079
+      7 O1          3.9110   -2.2423    2.6687 O.3       1 MOL        -0.4848
+      8 I1          1.6869   -1.0833    4.7623 I         1 MOL        -0.1231
+      9 H1          1.9181   -1.0201   -1.1979 H         1 MOL         0.1354
+     10 H2         -0.0001   -0.0006   -0.0004 H         1 MOL         0.1405
+     11 H3          3.7579   -2.0754    0.0763 H         1 MOL         0.1379
+     12 H4         -0.0872   -0.0312    2.4575 H         1 MOL         0.1460
+     13 H5          4.5645   -2.5822    2.0381 H         1 MOL         0.4240
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
diff --git a/tripos_mol2/mobley_8789864.mol2 b/tripos_mol2/mobley_8789864.mol2
new file mode 100644
index 00000000..2480d975
--- /dev/null
+++ b/tripos_mol2/mobley_8789864.mol2
@@ -0,0 +1,49 @@
+@<TRIPOS>MOLECULE
+3,3,3-trimethoxypropanenitrile
+   21    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3684   -2.1910   -0.3753 C.1       1 MOL         0.2224
+      2 C2         -0.5707    0.9482    2.0210 C.3       1 MOL         0.1306
+      3 C3         -1.6749   -0.9122   -1.4616 C.3       1 MOL         0.1306
+      4 C4          0.9457    2.1171   -0.8051 C.3       1 MOL         0.1306
+      5 C5          0.6614   -1.3150    0.5754 C.3       1 MOL        -0.0417
+      6 C6          0.1206   -0.0252   -0.0936 C.3       1 MOL         0.5337
+      7 N1          1.9246   -2.8818   -1.1234 N.1       1 MOL        -0.3573
+      8 O1         -0.9294    0.5640    0.7015 O.3       1 MOL        -0.4433
+      9 O2         -0.3759   -0.3375   -1.4153 O.3       1 MOL        -0.4433
+     10 O3          1.2561    0.8654   -0.2056 O.3       1 MOL        -0.4433
+     11 H1         -1.4395    1.3790    2.5247 H         1 MOL         0.0436
+     12 H2          0.2403    1.6797    1.9808 H         1 MOL         0.0436
+     13 H3         -0.2352    0.0650    2.5696 H         1 MOL         0.0436
+     14 H4         -1.9510   -1.1075   -2.5007 H         1 MOL         0.0436
+     15 H5         -2.3938   -0.2272   -1.0050 H         1 MOL         0.0436
+     16 H6         -1.6674   -1.8529   -0.9059 H         1 MOL         0.0436
+     17 H7          1.8478    2.7318   -0.8549 H         1 MOL         0.0436
+     18 H8          0.1784    2.6245   -0.2150 H         1 MOL         0.0436
+     19 H9          0.5695    1.9435   -1.8161 H         1 MOL         0.0436
+     20 H10         1.3631   -1.0565    1.3777 H         1 MOL         0.0942
+     21 H11        -0.1553   -1.8717    1.0487 H         1 MOL         0.0942
+@<TRIPOS>BOND
+     1    1    5 1
+     2    1    7 3
+     3    2    8 1
+     4    3    9 1
+     5    4   10 1
+     6    5    6 1
+     7    6    8 1
+     8    6    9 1
+     9    6   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    5   21 1
diff --git a/tripos_mol2/mobley_8798016.mol2 b/tripos_mol2/mobley_8798016.mol2
new file mode 100644
index 00000000..951b9635
--- /dev/null
+++ b/tripos_mol2/mobley_8798016.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+pyridine-4-carbaldehyde
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.1985
+      2 C2          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.1985
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.3840
+      4 C4          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.3840
+      5 C5          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.1588
+      6 C6          2.3223    0.8750    1.0600 C.2       1 MOL         0.5728
+      7 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6432
+      8 O1          3.3684    1.2255    1.6136 O.2       1 MOL        -0.5138
+      9 H1         -0.0108   -0.0052   -0.0008 H         1 MOL         0.1553
+     10 H2          2.5483   -0.3695    3.4560 H         1 MOL         0.1553
+     11 H3         -1.5513   -1.6283    1.0929 H         1 MOL         0.0286
+     12 H4          0.8894   -1.9765    4.3899 H         1 MOL         0.0286
+     13 H5          2.0661    1.2905    0.0609 H         1 MOL         0.0043
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    7 ar
+     6    4    7 ar
+     7    5    6 1
+     8    6    8 2
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    6   13 1
diff --git a/tripos_mol2/mobley_8809190.mol2 b/tripos_mol2/mobley_8809190.mol2
new file mode 100644
index 00000000..cccea5a8
--- /dev/null
+++ b/tripos_mol2/mobley_8809190.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+butylbenzene
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          2.2450    2.5509   -6.6784 C.ar      1 MOL        -0.1332
+      2 C2          2.5149    3.5014   -5.6938 C.ar      1 MOL        -0.1287
+      3 C3          1.1764    1.6681   -6.5213 C.ar      1 MOL        -0.1287
+      4 C4          1.7165    3.5690   -4.5521 C.ar      1 MOL        -0.1275
+      5 C5          0.3780    1.7357   -5.3796 C.ar      1 MOL        -0.1275
+      6 C6          0.6480    2.6862   -4.3949 C.ar      1 MOL        -0.0767
+      7 C7         -0.0658    0.9898    0.2887 C.3       1 MOL        -0.0922
+      8 C8         -0.2155    2.7586   -3.1608 C.3       1 MOL        -0.0361
+      9 C9         -0.5747    1.9106   -0.8088 C.3       1 MOL        -0.0802
+     10 C10         0.3242    1.8603   -2.0442 C.3       1 MOL        -0.0760
+     11 H1          2.8660    2.4993   -7.5679 H         1 MOL         0.1295
+     12 H2          3.3462    4.1895   -5.8165 H         1 MOL         0.1302
+     13 H3          0.9653    0.9288   -7.2881 H         1 MOL         0.1302
+     14 H4          1.9344    4.3126   -3.7900 H         1 MOL         0.1303
+     15 H5         -0.4523    1.0438   -5.2656 H         1 MOL         0.1303
+     16 H6         -0.0066   -0.0450   -0.0635 H         1 MOL         0.0333
+     17 H7         -0.7251    1.0187    1.1621 H         1 MOL         0.0333
+     18 H8          0.9350    1.2975    0.6080 H         1 MOL         0.0333
+     19 H9         -0.2719    3.7966   -2.8084 H         1 MOL         0.0466
+     20 H10        -1.2435    2.4649   -3.4098 H         1 MOL         0.0466
+     21 H11        -0.6219    2.9361   -0.4242 H         1 MOL         0.0378
+     22 H12        -1.5959    1.6175   -1.0789 H         1 MOL         0.0378
+     23 H13         1.3399    2.1741   -1.7716 H         1 MOL         0.0438
+     24 H14         0.3992    0.8255   -2.4017 H         1 MOL         0.0438
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    8 1
+     8    7    9 1
+     9    8   10 1
+    10    9   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    5   15 1
+    16    7   16 1
+    17    7   17 1
+    18    7   18 1
+    19    8   19 1
+    20    8   20 1
+    21    9   21 1
+    22    9   22 1
+    23   10   23 1
+    24   10   24 1
diff --git a/tripos_mol2/mobley_8809274.mol2 b/tripos_mol2/mobley_8809274.mol2
new file mode 100644
index 00000000..5f835860
--- /dev/null
+++ b/tripos_mol2/mobley_8809274.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+trifluoromethylbenzene
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1006
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1342
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1342
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0815
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0815
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1684
+      7 C7          1.7548   -1.1014    4.1663 C.3       1 MOL         0.6869
+      8 F1          0.6430   -0.5047    4.6896 F         1 MOL        -0.2375
+      9 F2          1.7647   -2.3610    4.6944 F         1 MOL        -0.2375
+     10 F3          2.8166   -0.4582    4.7335 F         1 MOL        -0.2375
+     11 H1          1.9176   -1.0210   -1.1980 H         1 MOL         0.1391
+     12 H2         -0.0006   -0.0010    0.0001 H         1 MOL         0.1422
+     13 H3          3.7604   -2.0783    0.0841 H         1 MOL         0.1422
+     14 H4         -0.0804   -0.0348    2.4713 H         1 MOL         0.1512
+     15 H5          3.6899   -2.1173    2.5553 H         1 MOL         0.1512
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    6    7 1
+     8    7    8 1
+     9    7    9 1
+    10    7   10 1
+    11    1   11 1
+    12    2   12 1
+    13    3   13 1
+    14    4   14 1
+    15    5   15 1
diff --git a/mol2files_sybyl/mobley_8823527.mol2 b/tripos_mol2/mobley_8823527.mol2
old mode 100755
new mode 100644
similarity index 77%
rename from mol2files_sybyl/mobley_8823527.mol2
rename to tripos_mol2/mobley_8823527.mol2
index 3ffd21a1..e38d0278
--- a/mol2files_sybyl/mobley_8823527.mol2
+++ b/tripos_mol2/mobley_8823527.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -2.2954    1.4200   -1.6248 C.ar      1 MOL        -0.1108
-      2 C2         -2.4000    0.0630   -1.3193 C.ar      1 MOL        -0.1186
-      3 C3          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0972
-      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0966
-      5 C5         -0.1633    1.5107   -0.4921 C.ar      1 MOL        -0.1011
-      6 C6          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0302
-      7 C7         -0.2678    0.1538   -0.1865 C.ar      1 MOL        -0.0384
-      8 C8         -1.1770    2.1438   -1.2113 C.ar      1 MOL         0.0148
-      9 C9         -1.3862   -0.5701   -0.6001 C.ar      1 MOL         0.0301
-     10 C10         2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0215
-     11 C11         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0214
-     12 C12         2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0213
-     13 Cl1        -1.0503    3.8186   -1.5867 Cl        1 MOL        -0.0797
-     14 Cl2        -1.5687   -2.2542   -0.2503 Cl        1 MOL        -0.0709
-     15 Cl3         4.2249   -2.3222   -0.2962 Cl        1 MOL        -0.0595
-     16 Cl4         1.6774   -1.0662    4.4017 Cl        1 MOL        -0.0598
-     17 Cl5         4.1688   -2.3929    2.9000 Cl        1 MOL        -0.0411
-     18 H1         -3.0939    1.9001   -2.1847 H         1 MOL         0.1542
+      1 C1         -2.2954    1.4200   -1.6248 C.ar      1 MOL        -0.1111
+      2 C2         -2.3999    0.0630   -1.3193 C.ar      1 MOL        -0.1186
+      3 C3          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0977
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0977
+      5 C5         -0.1632    1.5107   -0.4921 C.ar      1 MOL        -0.1009
+      6 C6          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0303
+      7 C7         -0.2678    0.1538   -0.1865 C.ar      1 MOL        -0.0381
+      8 C8         -1.1770    2.1438   -1.2113 C.ar      1 MOL         0.0143
+      9 C9         -1.3862   -0.5701   -0.6001 C.ar      1 MOL         0.0299
+     10 C10         2.9210   -1.6309    0.6081 C.ar      1 MOL         0.0211
+     11 C11         1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0211
+     12 C12         2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0215
+     13 Cl1        -1.0503    3.8187   -1.5867 Cl        1 MOL        -0.0791
+     14 Cl2        -1.5687   -2.2542   -0.2503 Cl        1 MOL        -0.0704
+     15 Cl3         4.2249   -2.3222   -0.2962 Cl        1 MOL        -0.0581
+     16 Cl4         1.6774   -1.0662    4.4017 Cl        1 MOL        -0.0581
+     17 Cl5         4.1688   -2.3929    2.9000 Cl        1 MOL        -0.0419
+     18 H1         -3.0939    1.9001   -2.1847 H         1 MOL         0.1540
      19 H2         -3.2782   -0.4860   -1.6496 H         1 MOL         0.1557
-     20 H3          1.9157   -1.0185   -1.2005 H         1 MOL         0.1627
-     21 H4         -0.0791   -0.0354    2.4780 H         1 MOL         0.1625
-     22 H5          0.7077    2.0788   -0.1703 H         1 MOL         0.1597
+     20 H3          1.9157   -1.0185   -1.2005 H         1 MOL         0.1624
+     21 H4         -0.0791   -0.0354    2.4780 H         1 MOL         0.1624
+     22 H5          0.7077    2.0788   -0.1702 H         1 MOL         0.1599
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    8 ar
diff --git a/mol2files_sybyl/mobley_8827942.mol2 b/tripos_mol2/mobley_8827942.mol2
old mode 100755
new mode 100644
similarity index 90%
rename from mol2files_sybyl/mobley_8827942.mol2
rename to tripos_mol2/mobley_8827942.mol2
index 9059e103..eef53ade
--- a/mol2files_sybyl/mobley_8827942.mol2
+++ b/tripos_mol2/mobley_8827942.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1241
+      1 C1         -1.8584    0.7400    0.8000 C.ar      1 MOL        -0.1243
       2 C2         -1.0039   -0.2568    0.3257 C.ar      1 MOL        -0.1244
-      3 C3         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1102
-      4 C4         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1096
-      5 C5         -6.9616   -4.1465    1.8755 C.ar      1 MOL        -0.1168
-      6 C6         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0592
-      7 C7         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0583
-      8 C8         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0783
-      9 C9         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0857
-     10 C10        -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0292
-     11 C11        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0215
-     12 C12        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0220
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2078
+      3 C3         -3.1487    0.4152    1.2196 C.ar      1 MOL        -0.1099
+      4 C4         -1.4367   -1.5819    0.2693 C.ar      1 MOL        -0.1097
+      5 C5         -6.9616   -4.1465    1.8755 C.ar      1 MOL        -0.1166
+      6 C6         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0589
+      7 C7         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0586
+      8 C8         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0781
+      9 C9         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0856
+     10 C10        -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0285
+     11 C11        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0220
+     12 C12        -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0223
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.2074
      14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.2081
      15 Cl1        -7.6135   -1.6166    2.5245 Cl        1 MOL        -0.0450
-     16 Cl2        -6.7138   -6.7631    1.3602 Cl        1 MOL        -0.0530
-     17 Cl3        -3.7385   -6.0421    0.3886 Cl        1 MOL        -0.0297
-     18 H1         -1.5178    1.7705    0.8423 H         1 MOL         0.1425
+     16 Cl2        -6.7138   -6.7631    1.3602 Cl        1 MOL        -0.0536
+     17 Cl3        -3.7385   -6.0421    0.3886 Cl        1 MOL        -0.0296
+     18 H1         -1.5178    1.7705    0.8423 H         1 MOL         0.1424
      19 H2          0.0000   -0.0002   -0.0001 H         1 MOL         0.1429
-     20 H3         -3.8084    1.1959    1.5878 H         1 MOL         0.1591
-     21 H4         -0.7658   -2.3519   -0.1011 H         1 MOL         0.1592
-     22 H5         -7.9677   -4.4018    2.2026 H         1 MOL         0.1707
+     20 H3         -3.8084    1.1959    1.5878 H         1 MOL         0.1592
+     21 H4         -0.7658   -2.3519   -0.1011 H         1 MOL         0.1593
+     22 H5         -7.9677   -4.4018    2.2026 H         1 MOL         0.1709
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    3 ar
diff --git a/tripos_mol2/mobley_8861672.mol2 b/tripos_mol2/mobley_8861672.mol2
new file mode 100644
index 00000000..807ddb55
--- /dev/null
+++ b/tripos_mol2/mobley_8861672.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+2,4-dimethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.2567
+      2 C2          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2512
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.4031
+      4 C4          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0357
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4147
+      6 C6          2.3462    0.8984    1.0438 C.3       1 MOL        -0.0607
+      7 C7          0.9808   -2.1305    4.7573 C.3       1 MOL        -0.1503
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6729
+      9 H1         -0.0084   -0.0046   -0.0009 H         1 MOL         0.1410
+     10 H2          2.5523   -0.3625    3.4473 H         1 MOL         0.1413
+     11 H3         -1.5512   -1.6288    1.0924 H         1 MOL         0.0205
+     12 H4          2.0931    1.9243    1.3386 H         1 MOL         0.0493
+     13 H5          3.3770    0.6904    1.3593 H         1 MOL         0.0493
+     14 H6          2.3316    0.8381   -0.0524 H         1 MOL         0.0493
+     15 H7          0.5462   -1.5095    5.5497 H         1 MOL         0.0529
+     16 H8          0.5432   -3.1348    4.8217 H         1 MOL         0.0529
+     17 H9          2.0560   -2.2389    4.9494 H         1 MOL         0.0529
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    4 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    8 ar
+     6    4    6 1
+     7    5    7 1
+     8    5    8 ar
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/tripos_mol2/mobley_8882696.mol2 b/tripos_mol2/mobley_8882696.mol2
new file mode 100644
index 00000000..46ea0e39
--- /dev/null
+++ b/tripos_mol2/mobley_8882696.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+tetrahydrofuran
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5413    0.3724   -1.0757 C.3       1 MOL        -0.1113
+      2 C2         -0.5364   -1.0227   -0.5053 C.3       1 MOL        -0.1113
+      3 C3          0.6038    1.0191   -0.3271 C.3       1 MOL         0.1236
+      4 C4         -0.1835   -0.7655    0.9437 C.3       1 MOL         0.1236
+      5 O1          0.6574    0.3967    0.9644 O.3       1 MOL        -0.4301
+      6 H1         -0.4155    0.4056   -2.1609 H         1 MOL         0.0547
+      7 H2         -1.4836    0.8729   -0.8229 H         1 MOL         0.0547
+      8 H3         -1.4848   -1.5521   -0.6270 H         1 MOL         0.0547
+      9 H4          0.2527   -1.6156   -0.9829 H         1 MOL         0.0547
+     10 H5          1.5599    0.8326   -0.8277 H         1 MOL         0.0467
+     11 H6          0.4748    2.0988   -0.2114 H         1 MOL         0.0467
+     12 H7         -1.0772   -0.5410    1.5357 H         1 MOL         0.0467
+     13 H8          0.3389   -1.6079    1.4054 H         1 MOL         0.0467
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    1    6 1
+     7    1    7 1
+     8    2    8 1
+     9    2    9 1
+    10    3   10 1
+    11    3   11 1
+    12    4   12 1
+    13    4   13 1
diff --git a/tripos_mol2/mobley_8883511.mol2 b/tripos_mol2/mobley_8883511.mol2
new file mode 100644
index 00000000..9e83c0b3
--- /dev/null
+++ b/tripos_mol2/mobley_8883511.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+2-methylbenzaldehyde
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1481
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0984
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0896
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1469
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1950
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0130
+      7 C7          3.9735   -2.2786    2.7300 C.2       1 MOL         0.5774
+      8 C8          1.7287   -1.0866    4.1677 C.3       1 MOL        -0.0660
+      9 O1          5.1301   -2.3122    2.3045 O.2       1 MOL        -0.5256
+     10 H1          1.9188   -1.0203   -1.1981 H         1 MOL         0.1354
+     11 H2          0.0004    0.0000   -0.0006 H         1 MOL         0.1349
+     12 H3          3.7565   -2.0732    0.0716 H         1 MOL         0.1333
+     13 H4         -0.0813   -0.0350    2.4700 H         1 MOL         0.1377
+     14 H5          3.7340   -2.7418    3.7107 H         1 MOL        -0.0036
+     15 H6          1.2140   -1.9886    4.5184 H         1 MOL         0.0558
+     16 H7          2.7312   -1.0608    4.6121 H         1 MOL         0.0558
+     17 H8          1.1900   -0.2079    4.5433 H         1 MOL         0.0558
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    7    9 2
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    8   15 1
+    16    8   16 1
+    17    8   17 1
diff --git a/tripos_mol2/mobley_8885088.mol2 b/tripos_mol2/mobley_8885088.mol2
new file mode 100644
index 00000000..e9b2d3ca
--- /dev/null
+++ b/tripos_mol2/mobley_8885088.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+cyclopentene
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4084   -1.1338   -0.0438 C.2       1 MOL        -0.1773
+      2 C2         -1.1954   -0.0593   -0.1476 C.2       1 MOL        -0.1773
+      3 C3          1.0104   -0.7586    0.2211 C.3       1 MOL        -0.0577
+      4 C4         -0.4299    1.2081    0.0310 C.3       1 MOL        -0.0577
+      5 C5          1.0233    0.7436   -0.0606 C.3       1 MOL        -0.0827
+      6 H1         -0.7592   -2.1535   -0.1101 H         1 MOL         0.1356
+      7 H2         -2.2625   -0.0999   -0.3107 H         1 MOL         0.1356
+      8 H3          1.2732   -0.9761    1.2614 H         1 MOL         0.0489
+      9 H4          1.7020   -1.2903   -0.4388 H         1 MOL         0.0489
+     10 H5         -0.6617    1.9372   -0.7507 H         1 MOL         0.0489
+     11 H6         -0.6510    1.6510    1.0075 H         1 MOL         0.0489
+     12 H7          1.6737    1.2870    0.6326 H         1 MOL         0.0430
+     13 H8          1.4068    0.9267   -1.0730 H         1 MOL         0.0430
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    1    6 1
+     7    2    7 1
+     8    3    8 1
+     9    3    9 1
+    10    4   10 1
+    11    4   11 1
+    12    5   12 1
+    13    5   13 1
diff --git a/tripos_mol2/mobley_8899867.mol2 b/tripos_mol2/mobley_8899867.mol2
new file mode 100644
index 00000000..4967fc65
--- /dev/null
+++ b/tripos_mol2/mobley_8899867.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+cyclopentanol
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3046   -0.0385    1.0510 C.3       1 MOL        -0.0779
+      2 C2         -0.5073   -1.0667    1.8391 C.3       1 MOL        -0.0779
+      3 C3          1.7686   -0.4549    1.1854 C.3       1 MOL        -0.0977
+      4 C4          0.4994   -2.0828    2.3727 C.3       1 MOL        -0.0977
+      5 C5          1.8081   -1.3103    2.4423 C.3       1 MOL         0.1384
+      6 O1          1.8253   -0.4673    3.5876 O.3       1 MOL        -0.6021
+      7 H1          0.0008    0.0002   -0.0001 H         1 MOL         0.0430
+      8 H2          0.1486    0.9609    1.4731 H         1 MOL         0.0430
+      9 H3         -1.0253   -0.5720    2.6691 H         1 MOL         0.0430
+     10 H4         -1.2699   -1.5476    1.2182 H         1 MOL         0.0430
+     11 H5          2.0582   -1.0539    0.3140 H         1 MOL         0.0510
+     12 H6          2.4240    0.4196    1.2421 H         1 MOL         0.0510
+     13 H7          0.1834   -2.4804    3.3419 H         1 MOL         0.0510
+     14 H8          0.5906   -2.9149    1.6647 H         1 MOL         0.0510
+     15 H9          2.6859   -1.9620    2.4746 H         1 MOL         0.0402
+     16 H10         1.8503   -1.0504    4.3632 H         1 MOL         0.3987
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    5 1
+     6    5    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    4   14 1
+    15    5   15 1
+    16    6   16 1
diff --git a/tripos_mol2/mobley_8916409.mol2 b/tripos_mol2/mobley_8916409.mol2
new file mode 100644
index 00000000..a0ecc808
--- /dev/null
+++ b/tripos_mol2/mobley_8916409.mol2
@@ -0,0 +1,83 @@
+@<TRIPOS>MOLECULE
+diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate
+   38    37     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.9947   -0.0706   -4.9234 C.2       1 MOL         0.6291
+      2 C2         -5.9462   -1.6597   -3.0597 C.2       1 MOL         0.6496
+      3 C3         -1.6971   -2.3891   -7.4440 C.3       1 MOL        -0.1010
+      4 C4         -7.7237   -4.7978   -3.7089 C.3       1 MOL        -0.1015
+      5 C5         -5.6191   -3.3699    0.1914 C.3       1 MOL         0.1098
+      6 C6         -1.4426   -3.7568   -2.8056 C.3       1 MOL         0.1098
+      7 C7         -4.3357   -0.1510   -4.2240 C.3       1 MOL        -0.1406
+      8 C8         -1.6689   -1.1715   -6.5449 C.3       1 MOL         0.1402
+      9 C9         -7.5768   -3.3693   -3.2300 C.3       1 MOL         0.1401
+     10 C10        -4.4781   -1.3786   -3.3208 C.3       1 MOL         0.0993
+     11 O1         -2.1636    0.8114   -4.7571 O.2       1 MOL        -0.5247
+     12 O2         -6.7434   -0.8799   -2.5552 O.2       1 MOL        -0.4986
+     13 O3         -2.8806   -1.1251   -5.7849 O.3       1 MOL        -0.4448
+     14 O4         -6.2286   -2.9410   -3.4475 O.3       1 MOL        -0.4344
+     15 O5         -4.7240   -3.8113   -0.8159 O.3       1 MOL        -0.4690
+     16 O6         -2.7252   -3.9964   -2.2502 O.3       1 MOL        -0.4690
+     17 P1         -3.2648   -3.0956   -0.9967 P.3       1 MOL         0.8171
+     18 S1         -2.1351   -3.2979    0.5949 S.2       1 MOL        -0.4513
+     19 S2         -3.6114   -1.1356   -1.7318 S.3       1 MOL        -0.3626
+     20 H1         -1.7751   -3.3073   -6.8551 H         1 MOL         0.0493
+     21 H2         -2.5451   -2.3391   -8.1350 H         1 MOL         0.0493
+     22 H3         -0.7904   -2.4379   -8.0560 H         1 MOL         0.0493
+     23 H4         -7.5007   -4.8763   -4.7766 H         1 MOL         0.0514
+     24 H5         -7.0496   -5.4612   -3.1572 H         1 MOL         0.0514
+     25 H6         -8.7418   -5.1609   -3.5332 H         1 MOL         0.0514
+     26 H7         -6.5338   -3.9665    0.1540 H         1 MOL         0.0727
+     27 H8         -5.8534   -2.3140    0.0347 H         1 MOL         0.0727
+     28 H9         -5.1450   -3.4949    1.1678 H         1 MOL         0.0727
+     29 H10        -1.2645   -4.4548   -3.6274 H         1 MOL         0.0727
+     30 H11        -0.6803   -3.8848   -2.0330 H         1 MOL         0.0727
+     31 H12        -1.4053   -2.7331   -3.1855 H         1 MOL         0.0727
+     32 H13        -5.1360   -0.1312   -4.9745 H         1 MOL         0.1103
+     33 H14        -4.4273    0.7644   -3.6257 H         1 MOL         0.1103
+     34 H15        -1.5909   -0.2568   -7.1400 H         1 MOL         0.0526
+     35 H16        -0.8216   -1.2234   -5.8547 H         1 MOL         0.0526
+     36 H17        -7.8013   -3.2977   -2.1616 H         1 MOL         0.0524
+     37 H18        -8.2504   -2.7077   -3.7828 H         1 MOL         0.0524
+     38 H19        -4.0360   -2.2705   -3.7792 H         1 MOL         0.1337
+@<TRIPOS>BOND
+     1    1    7 1
+     2    1   11 2
+     3    1   13 1
+     4    2   10 1
+     5    2   12 2
+     6    2   14 1
+     7    3    8 1
+     8    4    9 1
+     9    5   15 1
+    10    6   16 1
+    11    7   10 1
+    12    8   13 1
+    13    9   14 1
+    14   10   19 1
+    15   15   17 1
+    16   16   17 1
+    17   17   18 2
+    18   17   19 1
+    19    3   20 1
+    20    3   21 1
+    21    3   22 1
+    22    4   23 1
+    23    4   24 1
+    24    4   25 1
+    25    5   26 1
+    26    5   27 1
+    27    5   28 1
+    28    6   29 1
+    29    6   30 1
+    30    6   31 1
+    31    7   32 1
+    32    7   33 1
+    33    8   34 1
+    34    8   35 1
+    35    9   36 1
+    36    9   37 1
+    37   10   38 1
diff --git a/tripos_mol2/mobley_8966374.mol2 b/tripos_mol2/mobley_8966374.mol2
new file mode 100644
index 00000000..cdb22216
--- /dev/null
+++ b/tripos_mol2/mobley_8966374.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+2-methylpyrazine
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.5571   -1.3073    0.7174 C.ar      1 MOL         0.2709
+      2 C2         -0.3211   -1.0181    0.1824 C.ar      1 MOL         0.2876
+      3 C3         -1.0772   -3.5410    0.6188 C.ar      1 MOL         0.2757
+      4 C4          0.1585   -3.2519    0.0831 C.ar      1 MOL         0.3016
+      5 C5          1.1054   -4.3465   -0.2662 C.3       1 MOL        -0.1471
+      6 N1         -1.9573   -2.5739    0.9453 N.ar      1 MOL        -0.6242
+      7 N2          0.5588   -1.9852   -0.1444 N.ar      1 MOL        -0.6357
+      8 H1         -2.2637   -0.5296    0.9796 H         1 MOL         0.0327
+      9 H2         -0.0002    0.0000   -0.0002 H         1 MOL         0.0342
+     10 H3         -1.4057   -4.5568    0.8048 H         1 MOL         0.0324
+     11 H4          0.9500   -4.6732   -1.3026 H         1 MOL         0.0573
+     12 H5          2.1497   -4.0229   -0.1584 H         1 MOL         0.0573
+     13 H6          0.9747   -5.2154    0.3937 H         1 MOL         0.0573
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    6 ar
+     3    2    7 ar
+     4    3    4 ar
+     5    3    6 ar
+     6    4    5 1
+     7    4    7 ar
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    5   11 1
+    12    5   12 1
+    13    5   13 1
diff --git a/tripos_mol2/mobley_8983100.mol2 b/tripos_mol2/mobley_8983100.mol2
new file mode 100644
index 00000000..67da94fb
--- /dev/null
+++ b/tripos_mol2/mobley_8983100.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+bromomethane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1359   -0.1000   -0.0729 C.3       1 MOL        -0.0394
+      2 Br1        -1.2946    0.9519    0.6956 Br        1 MOL        -0.1679
+      3 H1          0.8158    0.5792   -0.5895 H         1 MOL         0.0691
+      4 H2          0.6483   -0.6190    0.7385 H         1 MOL         0.0691
+      5 H3         -0.3055   -0.8121   -0.7717 H         1 MOL         0.0691
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_900088.mol2 b/tripos_mol2/mobley_900088.mol2
new file mode 100644
index 00000000..349c575b
--- /dev/null
+++ b/tripos_mol2/mobley_900088.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+2,3-dimethylbuta-1,3-diene
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2101    1.5498    0.9966 C.2       1 MOL        -0.2177
+      2 C2         -2.6984   -0.1663    1.3681 C.2       1 MOL        -0.2176
+      3 C3         -0.4086    0.3016    0.5347 C.2       1 MOL        -0.0766
+      4 C4         -1.4612   -0.5919    1.0530 C.2       1 MOL        -0.0766
+      5 C5          0.4907   -0.2050   -0.5676 C.3       1 MOL        -0.0606
+      6 C6         -1.1384   -2.0551    1.2414 C.3       1 MOL        -0.0606
+      7 H1          0.5633    2.2071    0.6162 H         1 MOL         0.1139
+      8 H2         -0.8306    1.9604    1.7878 H         1 MOL         0.1139
+      9 H3         -3.4482   -0.8540    1.7480 H         1 MOL         0.1139
+     10 H4         -3.0155    0.8651    1.2645 H         1 MOL         0.1139
+     11 H5          1.3850   -0.7036   -0.1765 H         1 MOL         0.0423
+     12 H6          0.8369    0.6220   -1.1972 H         1 MOL         0.0423
+     13 H7         -0.0336   -0.9360   -1.1927 H         1 MOL         0.0423
+     14 H8         -1.3650   -2.6235    0.3327 H         1 MOL         0.0423
+     15 H9         -0.0779   -2.2201    1.4641 H         1 MOL         0.0423
+     16 H10        -1.7083   -2.4746    2.0777 H         1 MOL         0.0423
+@<TRIPOS>BOND
+     1    1    3 2
+     2    2    4 2
+     3    3    4 1
+     4    3    5 1
+     5    4    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    5   11 1
+    11    5   12 1
+    12    5   13 1
+    13    6   14 1
+    14    6   15 1
+    15    6   16 1
diff --git a/tripos_mol2/mobley_9007496.mol2 b/tripos_mol2/mobley_9007496.mol2
new file mode 100644
index 00000000..308ab94b
--- /dev/null
+++ b/tripos_mol2/mobley_9007496.mol2
@@ -0,0 +1,61 @@
+@<TRIPOS>MOLECULE
+1-naphthyl N-methylcarbamate
+   26    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1181
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1332
+      3 C3          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.1101
+      4 C4         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1250
+      5 C5          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.0940
+      6 C6          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1262
+      7 C7          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.1688
+      8 C8          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0230
+      9 C9          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0356
+     10 C10         3.4207   -2.9899   -0.7267 C.ar      1 MOL         0.1352
+     11 C11         4.2436   -1.8128   -2.5679 C.2       1 MOL         0.7367
+     12 C12         5.3374   -0.3878   -4.2901 C.3       1 MOL         0.0838
+     13 N1          5.1495   -0.8374   -2.9304 N.am      1 MOL        -0.5577
+     14 O1          3.4970   -2.4149   -3.3339 O.2       1 MOL        -0.5261
+     15 O2          4.2871   -2.0364   -1.1801 O.3       1 MOL        -0.3764
+     16 H1         -1.5073   -1.7925    0.8098 H         1 MOL         0.1321
+     17 H2         -0.0002   -0.0000    0.0000 H         1 MOL         0.1344
+     18 H3          3.3726   -6.3442   -0.1817 H         1 MOL         0.1355
+     19 H4         -0.7269   -4.1249    0.9038 H         1 MOL         0.1335
+     20 H5          2.2840   -0.5265   -0.7166 H         1 MOL         0.1508
+     21 H6          1.0800   -5.8101    0.5368 H         1 MOL         0.1350
+     22 H7          4.8792   -4.5596   -0.9901 H         1 MOL         0.1423
+     23 H8          6.1054   -0.9902   -4.7823 H         1 MOL         0.0487
+     24 H9          5.6506    0.6597   -4.3020 H         1 MOL         0.0487
+     25 H10         4.4038   -0.4809   -4.8515 H         1 MOL         0.0487
+     26 H11         5.7148   -0.4126   -2.2018 H         1 MOL         0.3288
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6    8 ar
+     9    7   10 ar
+    10    8    9 ar
+    11    9   10 ar
+    12   10   15 1
+    13   11   13 am
+    14   11   14 2
+    15   11   15 1
+    16   12   13 1
+    17    1   16 1
+    18    2   17 1
+    19    3   18 1
+    20    4   19 1
+    21    5   20 1
+    22    6   21 1
+    23    7   22 1
+    24   12   23 1
+    25   12   24 1
+    26   12   25 1
+    27   13   26 1
diff --git a/tripos_mol2/mobley_9015240.mol2 b/tripos_mol2/mobley_9015240.mol2
new file mode 100644
index 00000000..39b5932a
--- /dev/null
+++ b/tripos_mol2/mobley_9015240.mol2
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+1-bromooctane
+   26    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          4.4037    1.2974   -1.1774 C.3       1 MOL        -0.0925
+      2 C2          2.9741    1.1492   -1.6762 C.3       1 MOL        -0.0801
+      3 C3          2.0789    0.5030   -0.6181 C.3       1 MOL        -0.0792
+      4 C4          0.6239    0.3425   -1.0676 C.3       1 MOL        -0.0785
+      5 C5         -0.2559   -0.3698   -0.0379 C.3       1 MOL        -0.0784
+      6 C6         -1.6910   -0.5233   -0.5474 C.3       1 MOL        -0.0809
+      7 C7         -2.5653   -1.2640    0.4655 C.3       1 MOL        -0.0806
+      8 C8         -3.9773   -1.4477   -0.0641 C.3       1 MOL        -0.0106
+      9 Br1        -5.0718   -2.3427    1.2741 Br        1 MOL        -0.1776
+     10 H1          4.4408    1.9017   -0.2654 H         1 MOL         0.0331
+     11 H2          4.8296    0.3149   -0.9510 H         1 MOL         0.0331
+     12 H3          5.0351    1.7757   -1.9331 H         1 MOL         0.0331
+     13 H4          2.9730    0.5407   -2.5877 H         1 MOL         0.0382
+     14 H5          2.5932    2.1404   -1.9443 H         1 MOL         0.0382
+     15 H6          2.4727   -0.4919   -0.3756 H         1 MOL         0.0397
+     16 H7          2.1155    1.0903    0.3076 H         1 MOL         0.0397
+     17 H8          0.2000    1.3273   -1.2991 H         1 MOL         0.0399
+     18 H9          0.6169   -0.2316   -2.0026 H         1 MOL         0.0399
+     19 H10        -0.2686    0.1952    0.9006 H         1 MOL         0.0420
+     20 H11         0.1629   -1.3591    0.1824 H         1 MOL         0.0420
+     21 H12        -2.1177    0.4676   -0.7455 H         1 MOL         0.0417
+     22 H13        -1.6873   -1.0703   -1.4981 H         1 MOL         0.0417
+     23 H14        -2.5888   -0.7036    1.4085 H         1 MOL         0.0563
+     24 H15        -2.1191   -2.2409    0.6900 H         1 MOL         0.0563
+     25 H16        -4.4632   -0.4914   -0.2762 H         1 MOL         0.0717
+     26 H17        -4.0010   -2.0763   -0.9583 H         1 MOL         0.0717
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    7    8 1
+     8    8    9 1
+     9    1   10 1
+    10    1   11 1
+    11    1   12 1
+    12    2   13 1
+    13    2   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    6   22 1
+    22    7   23 1
+    23    7   24 1
+    24    8   25 1
+    25    8   26 1
diff --git a/mol2files_sybyl/mobley_9028462.mol2 b/tripos_mol2/mobley_9028462.mol2
similarity index 67%
rename from mol2files_sybyl/mobley_9028462.mol2
rename to tripos_mol2/mobley_9028462.mol2
index 91addd1a..902a6d19 100644
--- a/mol2files_sybyl/mobley_9028462.mol2
+++ b/tripos_mol2/mobley_9028462.mol2
@@ -1,21 +1,21 @@
 @<TRIPOS>MOLECULE
-methyl_trifluoroacetate
+methyl 2,2,2-trifluoroacetate
    11    10     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.1400   -1.0129    2.4552 C.2       1 MOL         0.5897
-      2 C2         -0.4486   -0.9868    0.1664 C.3       1 MOL         0.1261
-      3 C3         -0.4290   -1.1781    3.8267 C.3       1 MOL         0.6241
-      4 O1          1.3259   -0.8196    2.2247 O.2       1 MOL        -0.4678
-      5 O2         -0.8571   -1.1186    1.5318 O.3       1 MOL        -0.4052
-      6 F1         -1.7694   -1.3875    3.8018 F         1 MOL        -0.2180
-      7 F2          0.1220   -2.2316    4.4808 F         1 MOL        -0.2180
-      8 F3         -0.2161   -0.0810    4.5963 F         1 MOL        -0.2180
-      9 H1          0.2584   -0.1585    0.0751 H         1 MOL         0.0624
-     10 H2         -1.3245   -0.8029   -0.4608 H         1 MOL         0.0624
-     11 H3          0.0362   -1.9132   -0.1507 H         1 MOL         0.0624
+      1 C1          0.1400   -1.0129    2.4552 C.2       1 MOL         0.5922
+      2 C2         -0.4486   -0.9868    0.1664 C.3       1 MOL         0.1224
+      3 C3         -0.4290   -1.1781    3.8267 C.3       1 MOL         0.6044
+      4 O1          1.3259   -0.8196    2.2247 O.2       1 MOL        -0.4666
+      5 O2         -0.8571   -1.1186    1.5318 O.3       1 MOL        -0.4044
+      6 F1         -1.7694   -1.3875    3.8018 F         1 MOL        -0.2124
+      7 F2          0.1220   -2.2316    4.4808 F         1 MOL        -0.2124
+      8 F3         -0.2161   -0.0810    4.5963 F         1 MOL        -0.2124
+      9 H1         -1.3191   -1.0869   -0.4864 H         1 MOL         0.0631
+     10 H2          0.2885   -1.7582   -0.0705 H         1 MOL         0.0631
+     11 H3         -0.0000   -0.0009    0.0232 H         1 MOL         0.0631
 @<TRIPOS>BOND
      1    1    3 1
      2    1    4 2
diff --git a/tripos_mol2/mobley_902954.mol2 b/tripos_mol2/mobley_902954.mol2
new file mode 100644
index 00000000..384bd73c
--- /dev/null
+++ b/tripos_mol2/mobley_902954.mol2
@@ -0,0 +1,41 @@
+@<TRIPOS>MOLECULE
+butyl nitrate
+   17    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.4039   -1.0521   -0.1122 C.3       1 MOL        -0.0924
+      2 C2         -0.5795   -2.0238    0.5201 C.3       1 MOL        -0.0800
+      3 C3         -1.9307   -1.9925   -0.1885 C.3       1 MOL        -0.0848
+      4 C4         -2.9047   -2.9950    0.4140 C.3       1 MOL         0.1371
+      5 N1         -5.1216   -3.8280    0.1860 N.pl3     1 MOL         0.3698
+      6 O1         -4.7286   -4.5050    1.1369 O.3       1 MOL        -0.1644
+      7 O2         -6.2176   -3.8295   -0.3792 O.2       1 MOL        -0.1644
+      8 O3         -4.1328   -2.9264   -0.2974 O.3       1 MOL        -0.3713
+      9 H1          0.0153   -0.0289   -0.0876 H         1 MOL         0.0389
+     10 H2          1.3640   -1.0679    0.4135 H         1 MOL         0.0389
+     11 H3          0.5844   -1.3218   -1.1574 H         1 MOL         0.0389
+     12 H4         -0.1611   -3.0362    0.4794 H         1 MOL         0.0426
+     13 H5         -0.7076   -1.7680    1.5784 H         1 MOL         0.0426
+     14 H6         -2.3650   -0.9865   -0.1342 H         1 MOL         0.0662
+     15 H7         -1.8040   -2.2065   -1.2572 H         1 MOL         0.0662
+     16 H8         -2.5139   -4.0145    0.3363 H         1 MOL         0.0580
+     17 H9         -3.0991   -2.7668    1.4668 H         1 MOL         0.0580
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    8 1
+     5    5    6 1
+     6    5    7 2
+     7    5    8 1
+     8    1    9 1
+     9    1   10 1
+    10    1   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
diff --git a/tripos_mol2/mobley_9029594.mol2 b/tripos_mol2/mobley_9029594.mol2
new file mode 100644
index 00000000..b1859427
--- /dev/null
+++ b/tripos_mol2/mobley_9029594.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+fluoromethane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.0349   -0.0344   -0.0359 C.3       1 MOL         0.1482
+      2 F1         -0.7453    0.7337    0.7652 F         1 MOL        -0.2502
+      3 H1          0.8200    0.5912   -0.4654 H         1 MOL         0.0340
+      4 H2          0.4757   -0.8328    0.5646 H         1 MOL         0.0340
+      5 H3         -0.5853   -0.4577   -0.8285 H         1 MOL         0.0340
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_9055303.mol2 b/tripos_mol2/mobley_9055303.mol2
new file mode 100644
index 00000000..c3145354
--- /dev/null
+++ b/tripos_mol2/mobley_9055303.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+methane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.0000   -0.0001    0.0000 C.3       1 MOL        -0.1087
+      2 H1          0.5541    0.7996    0.4965 H         1 MOL         0.0272
+      3 H2          0.6833   -0.8134   -0.2537 H         1 MOL         0.0272
+      4 H3         -0.7782   -0.3735    0.6693 H         1 MOL         0.0272
+      5 H4         -0.4591    0.3873   -0.9121 H         1 MOL         0.0272
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_9073553.mol2 b/tripos_mol2/mobley_9073553.mol2
new file mode 100644
index 00000000..6de40ac2
--- /dev/null
+++ b/tripos_mol2/mobley_9073553.mol2
@@ -0,0 +1,25 @@
+@<TRIPOS>MOLECULE
+methylsulfanylmethane
+    9     8     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9856   -0.3289    0.3401 C.3       1 MOL        -0.0459
+      2 C2          2.8855   -0.4869    2.3101 C.3       1 MOL        -0.0459
+      3 S1          1.2245    0.1824    2.0582 S.3       1 MOL        -0.2791
+      4 H1          0.0025   -0.0056   -0.0107 H         1 MOL         0.0618
+      5 H2          1.0509   -1.4171    0.2643 H         1 MOL         0.0618
+      6 H3          1.7559    0.1203   -0.2914 H         1 MOL         0.0618
+      7 H4          3.2220   -0.2733    3.3276 H         1 MOL         0.0618
+      8 H5          3.5810   -0.0303    1.6016 H         1 MOL         0.0618
+      9 H6          2.8771   -1.5686    2.1561 H         1 MOL         0.0618
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    1    4 1
+     4    1    5 1
+     5    1    6 1
+     6    2    7 1
+     7    2    8 1
+     8    2    9 1
diff --git a/tripos_mol2/mobley_9100956.mol2 b/tripos_mol2/mobley_9100956.mol2
new file mode 100644
index 00000000..c8adcbdd
--- /dev/null
+++ b/tripos_mol2/mobley_9100956.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+methylcyclohexane
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8995   -0.5234   -0.3432 C.3       1 MOL        -0.0755
+      2 C2          0.8735   -1.9668    0.1497 C.3       1 MOL        -0.0755
+      3 C3          0.9867   -0.4515   -1.8645 C.3       1 MOL        -0.0755
+      4 C4          2.0621   -2.7649   -0.3812 C.3       1 MOL        -0.0728
+      5 C5          2.1754   -1.2472   -2.3989 C.3       1 MOL        -0.0728
+      6 C6          2.1480   -2.7023   -1.9123 C.3       1 MOL        -0.0656
+      7 C7          3.3738   -3.4625   -2.4153 C.3       1 MOL        -0.0894
+      8 H1         -0.0006   -0.0005   -0.0004 H         1 MOL         0.0383
+      9 H2          1.7597   -0.0036    0.0962 H         1 MOL         0.0383
+     10 H3          0.8793   -1.9815    1.2456 H         1 MOL         0.0380
+     11 H4         -0.0598   -2.4458   -0.1711 H         1 MOL         0.0380
+     12 H5          0.0599   -0.8421   -2.3025 H         1 MOL         0.0380
+     13 H6          1.0718    0.5949   -2.1790 H         1 MOL         0.0380
+     14 H7          2.9864   -2.3713    0.0610 H         1 MOL         0.0386
+     15 H8          1.9732   -3.8076   -0.0536 H         1 MOL         0.0386
+     16 H9          2.1663   -1.2188   -3.4951 H         1 MOL         0.0386
+     17 H10         3.1065   -0.7632   -2.0769 H         1 MOL         0.0386
+     18 H11         1.2555   -3.1885   -2.3283 H         1 MOL         0.0453
+     19 H12         4.2793   -3.0052   -2.0201 H         1 MOL         0.0329
+     20 H13         3.4049   -3.4336   -3.5031 H         1 MOL         0.0329
+     21 H14         3.3251   -4.4994   -2.0869 H         1 MOL         0.0329
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    4    6 1
+     6    5    6 1
+     7    6    7 1
+     8    1    8 1
+     9    1    9 1
+    10    2   10 1
+    11    2   11 1
+    12    3   12 1
+    13    3   13 1
+    14    4   14 1
+    15    4   15 1
+    16    5   16 1
+    17    5   17 1
+    18    6   18 1
+    19    7   19 1
+    20    7   20 1
+    21    7   21 1
diff --git a/mol2files_sybyl/mobley_9112978.mol2 b/tripos_mol2/mobley_9112978.mol2
similarity index 60%
rename from mol2files_sybyl/mobley_9112978.mol2
rename to tripos_mol2/mobley_9112978.mol2
index 2cad581c..e8cfab31 100644
--- a/mol2files_sybyl/mobley_9112978.mol2
+++ b/tripos_mol2/mobley_9112978.mol2
@@ -1,25 +1,25 @@
 @<TRIPOS>MOLECULE
-Z_pent_2_ene
+(Z)-pent-2-ene
    15    14     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.5643   -0.6624    1.2357 C.2       1 MOL        -0.1734
-      2 C2          0.8257    0.2886    0.6459 C.2       1 MOL        -0.1722
-      3 C3          1.3215   -2.1259    1.0696 C.3       1 MOL        -0.0594
-      4 C4          0.1007   -0.1225   -1.7064 C.3       1 MOL        -0.0873
-      5 C5         -0.3382    0.0013   -0.2557 C.3       1 MOL        -0.0455
-      6 H1          2.3932   -0.3774    1.8782 H         1 MOL         0.1171
-      7 H2          1.0602    1.3351    0.8250 H         1 MOL         0.1164
-      8 H3          2.2079   -2.6045    0.6424 H         1 MOL         0.0389
-      9 H4          0.4712   -2.3341    0.4124 H         1 MOL         0.0389
-     10 H5          1.1195   -2.5827    2.0433 H         1 MOL         0.0389
-     11 H6         -0.7644   -0.3186   -2.3478 H         1 MOL         0.0330
-     12 H7          0.8116   -0.9456   -1.8356 H         1 MOL         0.0330
-     13 H8          0.5784    0.7988   -2.0567 H         1 MOL         0.0330
-     14 H9         -1.0643    0.8170   -0.1634 H         1 MOL         0.0442
-     15 H10        -0.8525   -0.9189    0.0450 H         1 MOL         0.0442
+      1 C1          1.5643   -0.6624    1.2357 C.2       1 MOL        -0.1676
+      2 C2          0.8257    0.2886    0.6459 C.2       1 MOL        -0.1705
+      3 C3          1.3215   -2.1259    1.0696 C.3       1 MOL        -0.0685
+      4 C4          0.1007   -0.1225   -1.7064 C.3       1 MOL        -0.0874
+      5 C5         -0.3382    0.0013   -0.2557 C.3       1 MOL        -0.0525
+      6 H1          2.3932   -0.3774    1.8782 H         1 MOL         0.1184
+      7 H2          1.0602    1.3351    0.8250 H         1 MOL         0.1182
+      8 H3          0.6278   -2.4781    1.8391 H         1 MOL         0.0407
+      9 H4          2.2430   -2.7115    1.1472 H         1 MOL         0.0407
+     10 H5          0.8755   -2.3204    0.0895 H         1 MOL         0.0407
+     11 H6          0.8270   -0.9345   -1.8137 H         1 MOL         0.0342
+     12 H7          0.5719    0.8019   -2.0572 H         1 MOL         0.0342
+     13 H8         -0.7495   -0.3417   -2.3612 H         1 MOL         0.0342
+     14 H9         -1.0643    0.8170   -0.1634 H         1 MOL         0.0426
+     15 H10        -0.8525   -0.9189    0.0450 H         1 MOL         0.0426
 @<TRIPOS>BOND
      1    1    2 2
      2    1    3 1
diff --git a/mol2files_sybyl/mobley_9114381.mol2 b/tripos_mol2/mobley_9114381.mol2
similarity index 69%
rename from mol2files_sybyl/mobley_9114381.mol2
rename to tripos_mol2/mobley_9114381.mol2
index bcd75933..c8080cfc 100644
--- a/mol2files_sybyl/mobley_9114381.mol2
+++ b/tripos_mol2/mobley_9114381.mol2
@@ -1,22 +1,22 @@
 @<TRIPOS>MOLECULE
-methyl_cyanoacetate
+methyl 2-cyanoacetate
    12    11     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -1.9983   -1.0694    4.5015 C.1       1 MOL         0.2146
-      2 C2         -1.4583   -0.3259    2.2102 C.2       1 MOL         0.6303
-      3 C3         -0.9283    0.5693    0.0840 C.3       1 MOL         0.1291
-      4 C4         -1.7831    0.0874    3.6246 C.3       1 MOL        -0.0709
-      5 N1         -2.1697   -1.9814    5.1982 N.1       1 MOL        -0.3331
-      6 O1         -1.3922   -1.4787    1.8052 O.2       1 MOL        -0.5124
-      7 O2         -1.2500    0.7975    1.4599 O.3       1 MOL        -0.4408
-      8 H1         -0.0488    1.1582   -0.1878 H         1 MOL         0.0547
-      9 H2         -1.7780    0.8536   -0.5418 H         1 MOL         0.0547
-     10 H3         -0.7118   -0.4920   -0.0592 H         1 MOL         0.0547
-     11 H4         -2.6877    0.7043    3.6047 H         1 MOL         0.1096
-     12 H5         -0.9516    0.6884    4.0077 H         1 MOL         0.1096
+      1 C1         -1.9983   -1.0694    4.5015 C.1       1 MOL         0.2094
+      2 C2         -1.4583   -0.3259    2.2102 C.2       1 MOL         0.6335
+      3 C3         -0.9283    0.5693    0.0840 C.3       1 MOL         0.1257
+      4 C4         -1.7831    0.0874    3.6246 C.3       1 MOL        -0.0666
+      5 N1         -2.1697   -1.9814    5.1982 N.1       1 MOL        -0.3368
+      6 O1         -1.3922   -1.4787    1.8052 O.2       1 MOL        -0.5137
+      7 O2         -1.2500    0.7975    1.4599 O.3       1 MOL        -0.4391
+      8 H1         -0.7828    1.5275   -0.4207 H         1 MOL         0.0556
+      9 H2         -1.7391    0.0133   -0.3934 H         1 MOL         0.0556
+     10 H3         -0.0061   -0.0138    0.0265 H         1 MOL         0.0556
+     11 H4         -2.6877    0.7043    3.6047 H         1 MOL         0.1103
+     12 H5         -0.9516    0.6884    4.0077 H         1 MOL         0.1103
 @<TRIPOS>BOND
      1    1    4 1
      2    1    5 3
diff --git a/mol2files_sybyl/mobley_9121449.mol2 b/tripos_mol2/mobley_9121449.mol2
similarity index 67%
rename from mol2files_sybyl/mobley_9121449.mol2
rename to tripos_mol2/mobley_9121449.mol2
index f313bd18..c323042c 100644
--- a/mol2files_sybyl/mobley_9121449.mol2
+++ b/tripos_mol2/mobley_9121449.mol2
@@ -1,20 +1,20 @@
 @<TRIPOS>MOLECULE
-but_1_yne
+but-1-yne
    10     9     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.3443   -3.0191    1.4503 C.1       1 MOL        -0.1625
-      2 C2          1.3994   -1.8207    1.4971 C.1       1 MOL        -0.1311
-      3 C3          1.0319    0.2735    0.2461 C.3       1 MOL        -0.0864
-      4 C4          1.4682   -0.3553    1.5586 C.3       1 MOL        -0.0099
-      5 H1          1.2950   -4.0821    1.4092 H         1 MOL         0.1629
-      6 H2          0.0000    0.0000   -0.0000 H         1 MOL         0.0382
-      7 H3          1.6716   -0.0530   -0.5811 H         1 MOL         0.0382
-      8 H4          1.0887    1.3648    0.3099 H         1 MOL         0.0382
-      9 H5          0.8280    0.0122    2.3683 H         1 MOL         0.0562
-     10 H6          2.4923   -0.0416    1.7893 H         1 MOL         0.0562
+      1 C1          1.3443   -3.0191    1.4503 C.1       1 MOL        -0.1626
+      2 C2          1.3994   -1.8207    1.4971 C.1       1 MOL        -0.1385
+      3 C3          1.0319    0.2735    0.2461 C.3       1 MOL        -0.0893
+      4 C4          1.4682   -0.3553    1.5586 C.3       1 MOL        -0.0044
+      5 H1          1.2950   -4.0821    1.4092 H         1 MOL         0.1631
+      6 H2          1.6540   -0.0746   -0.5856 H         1 MOL         0.0392
+      7 H3          1.1067    1.3657    0.2864 H         1 MOL         0.0392
+      8 H4         -0.0080    0.0116    0.0261 H         1 MOL         0.0392
+      9 H5          0.8280    0.0122    2.3683 H         1 MOL         0.0571
+     10 H6          2.4923   -0.0416    1.7893 H         1 MOL         0.0571
 @<TRIPOS>BOND
      1    1    2 3
      2    2    4 1
diff --git a/tripos_mol2/mobley_9139060.mol2 b/tripos_mol2/mobley_9139060.mol2
new file mode 100644
index 00000000..ca69d2bf
--- /dev/null
+++ b/tripos_mol2/mobley_9139060.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+1,4-dimethylcyclohexane
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8696   -0.5734    0.3461 C.3       1 MOL        -0.0725
+      2 C2          1.8746    0.3795    0.9910 C.3       1 MOL        -0.0724
+      3 C3         -0.1309   -1.0531    2.6146 C.3       1 MOL        -0.0724
+      4 C4          0.8743   -0.1004    3.2593 C.3       1 MOL        -0.0724
+      5 C5          0.4196   -1.6683    1.3218 C.3       1 MOL        -0.0647
+      6 C6          1.3236    0.9946    2.2837 C.3       1 MOL        -0.0647
+      7 C7         -0.6220   -2.5762    0.6708 C.3       1 MOL        -0.0900
+      8 C8          2.3642    1.9035    2.9349 C.3       1 MOL        -0.0900
+      9 H1         -0.0003   -0.0003    0.0004 H         1 MOL         0.0388
+     10 H2          1.3231   -1.0284   -0.5424 H         1 MOL         0.0388
+     11 H3          2.8036   -0.1653    1.2025 H         1 MOL         0.0388
+     12 H4          2.1279    1.1731    0.2779 H         1 MOL         0.0388
+     13 H5         -0.3839   -1.8469    3.3276 H         1 MOL         0.0388
+     14 H6         -1.0600   -0.5081    2.4037 H         1 MOL         0.0388
+     15 H7          0.4210    0.3545    4.1483 H         1 MOL         0.0388
+     16 H8          1.7440   -0.6738    3.6049 H         1 MOL         0.0388
+     17 H9          1.2921   -2.2847    1.5766 H         1 MOL         0.0461
+     18 H10         0.4504    1.6101    2.0291 H         1 MOL         0.0461
+     19 H11        -1.5033   -1.9950    0.4047 H         1 MOL         0.0327
+     20 H12        -0.9103   -3.3638    1.3648 H         1 MOL         0.0327
+     21 H13        -0.2072   -3.0275   -0.2290 H         1 MOL         0.0327
+     22 H14         3.2461    1.3232    3.2008 H         1 MOL         0.0327
+     23 H15         1.9489    2.3540    3.8347 H         1 MOL         0.0327
+     24 H16         2.6514    2.6917    2.2409 H         1 MOL         0.0327
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    5 1
+     3    2    6 1
+     4    3    4 1
+     5    3    5 1
+     6    4    6 1
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    1   10 1
+    11    2   11 1
+    12    2   12 1
+    13    3   13 1
+    14    3   14 1
+    15    4   15 1
+    16    4   16 1
+    17    5   17 1
+    18    6   18 1
+    19    7   19 1
+    20    7   20 1
+    21    7   21 1
+    22    8   22 1
+    23    8   23 1
+    24    8   24 1
diff --git a/tripos_mol2/mobley_9185328.mol2 b/tripos_mol2/mobley_9185328.mol2
new file mode 100644
index 00000000..978721c1
--- /dev/null
+++ b/tripos_mol2/mobley_9185328.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+propan-1-amine
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.9917    0.0882   -0.4552 C.3       1 MOL        -0.0905
+      2 C2          1.2282    1.5173   -0.9225 C.3       1 MOL        -0.0857
+      3 C3          2.6189    1.7221   -1.5111 C.3       1 MOL         0.1628
+      4 N1          2.8413    3.0780   -1.9307 N.3       1 MOL        -0.9190
+      5 H1          1.1073   -0.6192   -1.2826 H         1 MOL         0.0339
+      6 H2          1.7156   -0.1786    0.3216 H         1 MOL         0.0339
+      7 H3         -0.0113   -0.0335   -0.0348 H         1 MOL         0.0339
+      8 H4          1.1032    2.1909   -0.0667 H         1 MOL         0.0437
+      9 H5          0.4636    1.7859   -1.6611 H         1 MOL         0.0437
+     10 H6          3.3810    1.4905   -0.7604 H         1 MOL         0.0234
+     11 H7          2.7840    1.0720   -2.3761 H         1 MOL         0.0234
+     12 H8          3.5322    3.2671   -2.6404 H         1 MOL         0.3483
+     13 H9          2.4623    3.8326   -1.3797 H         1 MOL         0.3483
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
+    11    4   12 1
+    12    4   13 1
diff --git a/tripos_mol2/mobley_9197172.mol2 b/tripos_mol2/mobley_9197172.mol2
new file mode 100644
index 00000000..f775126f
--- /dev/null
+++ b/tripos_mol2/mobley_9197172.mol2
@@ -0,0 +1,55 @@
+@<TRIPOS>MOLECULE
+oct-1-ene
+   24    23     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.8494   -0.0984   -4.2749 C.2       1 MOL        -0.2248
+      2 C2         -1.7449   -0.8079   -3.5795 C.2       1 MOL        -0.1613
+      3 C3         -6.7594    1.3909    1.6543 C.3       1 MOL        -0.0922
+      4 C4         -3.1602   -0.3689   -3.3404 C.3       1 MOL        -0.0533
+      5 C5         -6.5092    1.1216    0.1790 C.3       1 MOL        -0.0803
+      6 C6         -3.4430   -0.2067   -1.8448 C.3       1 MOL        -0.0714
+      7 C7         -5.1141    0.5409   -0.0558 C.3       1 MOL        -0.0771
+      8 C8         -4.8546    0.3081   -1.5458 C.3       1 MOL        -0.0834
+      9 H1          0.1643   -0.4535   -4.4238 H         1 MOL         0.1109
+     10 H2         -1.1232    0.8572   -4.7085 H         1 MOL         0.1109
+     11 H3         -1.4429   -1.7669   -3.1666 H         1 MOL         0.1183
+     12 H4         -6.0150    2.0844    2.0583 H         1 MOL         0.0324
+     13 H5         -7.7529    1.8230    1.8112 H         1 MOL         0.0324
+     14 H6         -6.7002    0.4590    2.2252 H         1 MOL         0.0324
+     15 H7         -3.8248   -1.1244   -3.7736 H         1 MOL         0.0443
+     16 H8         -3.3662    0.5750   -3.8593 H         1 MOL         0.0443
+     17 H9         -7.2696    0.4257   -0.1937 H         1 MOL         0.0381
+     18 H10        -6.6226    2.0572   -0.3809 H         1 MOL         0.0381
+     19 H11        -3.2853   -1.1618   -1.3276 H         1 MOL         0.0397
+     20 H12        -2.7239    0.5034   -1.4160 H         1 MOL         0.0397
+     21 H13        -5.0227   -0.4027    0.4936 H         1 MOL         0.0385
+     22 H14        -4.3588    1.2265    0.3466 H         1 MOL         0.0385
+     23 H15        -5.5950   -0.3954   -1.9457 H         1 MOL         0.0428
+     24 H16        -4.9941    1.2531   -2.0854 H         1 MOL         0.0428
+@<TRIPOS>BOND
+     1    1    2 2
+     2    2    4 1
+     3    3    5 1
+     4    4    6 1
+     5    5    7 1
+     6    6    8 1
+     7    7    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    5   18 1
+    18    6   19 1
+    19    6   20 1
+    20    7   21 1
+    21    7   22 1
+    22    8   23 1
+    23    8   24 1
diff --git a/mol2files_sybyl/mobley_9201263.mol2 b/tripos_mol2/mobley_9201263.mol2
similarity index 54%
rename from mol2files_sybyl/mobley_9201263.mol2
rename to tripos_mol2/mobley_9201263.mol2
index 8af12672..e3139466 100644
--- a/mol2files_sybyl/mobley_9201263.mol2
+++ b/tripos_mol2/mobley_9201263.mol2
@@ -1,22 +1,22 @@
 @<TRIPOS>MOLECULE
-methyl_methanesulfonate
+methyl methanesulfonate
    12    11     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.8892   -0.5207    0.3643 C.3       1 MOL         0.1656
-      2 C2          4.3140    1.3852    0.5949 C.3       1 MOL        -0.3919
-      3 O1          3.9557   -1.1138   -0.0960 O.2       1 MOL        -0.6587
-      4 O2          3.4013   -0.4040    2.2732 O.2       1 MOL        -0.6587
-      5 O3          1.9819    0.3849    0.3487 O.3       1 MOL        -0.5697
-      6 S1          3.4454   -0.1414    0.8490 S.o2      1 MOL         1.5934
-      7 H1          1.2600   -1.5378    0.5130 H         1 MOL         0.0472
-      8 H2          0.3461   -0.4541   -0.5817 H         1 MOL         0.0472
-      9 H3          0.2196   -0.2557    1.1860 H         1 MOL         0.0472
-     10 H4          4.9254    1.5845    1.4764 H         1 MOL         0.1262
-     11 H5          4.9427    1.2804   -0.2907 H         1 MOL         0.1262
-     12 H6          3.5798    2.1793    0.4511 H         1 MOL         0.1262
+      1 C1          0.8892   -0.5207    0.3643 C.3       1 MOL         0.1570
+      2 C2          4.3140    1.3852    0.5949 C.3       1 MOL        -0.4091
+      3 O1          3.9557   -1.1138   -0.0960 O.2       1 MOL        -0.6513
+      4 O2          3.4013   -0.4040    2.2732 O.2       1 MOL        -0.6513
+      5 O3          1.9819    0.3849    0.3487 O.3       1 MOL        -0.5530
+      6 S1          3.4454   -0.1414    0.8490 S.o2      1 MOL         1.5964
+      7 H1         -0.0094   -0.0150    0.0024 H         1 MOL         0.0449
+      8 H2          0.7305   -0.8841    1.3828 H         1 MOL         0.0449
+      9 H3          1.1179   -1.3651   -0.2902 H         1 MOL         0.0449
+     10 H4          3.9327    2.1207    1.3049 H         1 MOL         0.1256
+     11 H5          5.3776    1.2081    0.7618 H         1 MOL         0.1256
+     12 H6          4.1373    1.7154   -0.4299 H         1 MOL         0.1256
 @<TRIPOS>BOND
      1    1    5 1
      2    2    6 1
diff --git a/tripos_mol2/mobley_9209581.mol2 b/tripos_mol2/mobley_9209581.mol2
new file mode 100644
index 00000000..ea6f1655
--- /dev/null
+++ b/tripos_mol2/mobley_9209581.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+N,N-dimethylmethanamine
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2717   -0.2549    1.0309 C.3       1 MOL         0.1566
+      2 C2          1.7513    0.6707    1.9381 C.3       1 MOL         0.1566
+      3 C3          1.6567   -1.6543    1.3398 C.3       1 MOL         0.1566
+      4 N1          0.9013   -0.5170    1.8640 N.3       1 MOL        -0.7398
+      5 H1         -0.9027   -1.1460    0.9795 H         1 MOL         0.0300
+      6 H2          0.0373    0.0164    0.0177 H         1 MOL         0.0300
+      7 H3         -0.8574    0.5673    1.4506 H         1 MOL         0.0300
+      8 H4          2.6259    0.4685    2.5619 H         1 MOL         0.0300
+      9 H5          1.1956    1.5068    2.3715 H         1 MOL         0.0300
+     10 H6          2.0903    0.9559    0.9386 H         1 MOL         0.0300
+     11 H7          2.5317   -1.8451    1.9665 H         1 MOL         0.0300
+     12 H8          1.9925   -1.4473    0.3201 H         1 MOL         0.0300
+     13 H9          1.0305   -2.5505    1.3275 H         1 MOL         0.0300
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    4 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    3   13 1
diff --git a/tripos_mol2/mobley_9246215.mol2 b/tripos_mol2/mobley_9246215.mol2
new file mode 100644
index 00000000..557c14e4
--- /dev/null
+++ b/tripos_mol2/mobley_9246215.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+penta-1,4-diene
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3381   -0.0881   -1.7943 C.2       1 MOL        -0.2231
+      2 C2         -1.7364    0.8447    1.1349 C.2       1 MOL        -0.2231
+      3 C3          1.2056   -0.3034   -0.4805 C.2       1 MOL        -0.1588
+      4 C4         -0.5498    0.2291    1.1919 C.2       1 MOL        -0.1588
+      5 C5         -0.0673   -0.7576    0.1704 C.3       1 MOL        -0.0265
+      6 H1          2.2887    0.2342   -2.2050 H         1 MOL         0.1112
+      7 H2          0.5085   -0.2269   -2.4786 H         1 MOL         0.1112
+      8 H3         -2.0300    1.5441    1.9101 H         1 MOL         0.1112
+      9 H4         -2.4305    0.6653    0.3213 H         1 MOL         0.1112
+     10 H5          2.0722   -0.1547    0.1594 H         1 MOL         0.1210
+     11 H6          0.1047    0.4417    2.0337 H         1 MOL         0.1210
+     12 H7          0.1177   -1.7160    0.6698 H         1 MOL         0.0517
+     13 H8         -0.8423   -0.9463   -0.5830 H         1 MOL         0.0517
+@<TRIPOS>BOND
+     1    1    3 2
+     2    2    4 2
+     3    3    5 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    4   11 1
+    11    5   12 1
+    12    5   13 1
diff --git a/tripos_mol2/mobley_9246351.mol2 b/tripos_mol2/mobley_9246351.mol2
new file mode 100644
index 00000000..0a5e03f8
--- /dev/null
+++ b/tripos_mol2/mobley_9246351.mol2
@@ -0,0 +1,17 @@
+@<TRIPOS>MOLECULE
+dibromomethane
+    5     4     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1694   -0.0215    0.0448 C.3       1 MOL         0.0105
+      2 Br1        -0.4991   -0.3017   -1.7476 Br        1 MOL        -0.1093
+      3 Br2        -1.2000    0.5174    1.2987 Br        1 MOL        -0.1093
+      4 H1          0.9257    0.7645    0.0074 H         1 MOL         0.1040
+      5 H2          0.6041   -0.9587    0.3967 H         1 MOL         0.1040
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    4 1
+     4    1    5 1
diff --git a/tripos_mol2/mobley_9257453.mol2 b/tripos_mol2/mobley_9257453.mol2
new file mode 100644
index 00000000..e9d9cd00
--- /dev/null
+++ b/tripos_mol2/mobley_9257453.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+3,4-dichlorophenol
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1487
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.0825
+      3 C3          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.2088
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL         0.1361
+      5 C5          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0196
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL         0.0579
+      7 O1          3.9734   -2.1896   -0.0495 O.3       1 MOL        -0.4904
+      8 Cl1        -0.5987    0.2429    2.7314 Cl        1 MOL        -0.0700
+      9 Cl2         1.8043   -1.1366    4.4034 Cl        1 MOL        -0.0663
+     10 H1          1.9129   -1.0168   -1.1987 H         1 MOL         0.1593
+     11 H2          0.0079   -0.0037   -0.0160 H         1 MOL         0.1553
+     12 H3          3.6915   -2.1181    2.5543 H         1 MOL         0.1527
+     13 H4          4.6080   -2.5601    0.5845 H         1 MOL         0.4248
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    4 ar
+     5    3    6 ar
+     6    4    7 1
+     7    5    6 ar
+     8    5    8 1
+     9    6    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    7   13 1
diff --git a/tripos_mol2/mobley_9281946.mol2 b/tripos_mol2/mobley_9281946.mol2
new file mode 100644
index 00000000..ce3ae962
--- /dev/null
+++ b/tripos_mol2/mobley_9281946.mol2
@@ -0,0 +1,72 @@
+@<TRIPOS>MOLECULE
+diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane
+   32    32     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -3.0302   -1.3710   -6.2057 C.ar      1 MOL        -0.0506
+      2 C2         -3.7853    0.8542   -5.6442 C.ar      1 MOL        -0.0506
+      3 C3         -2.0132   -1.2654   -5.2570 C.ar      1 MOL        -0.1448
+      4 C4         -2.7683    0.9599   -4.6954 C.ar      1 MOL        -0.1448
+      5 C5         -3.9163   -0.3112   -6.3994 C.ar      1 MOL        -0.1767
+      6 C6         -1.8823   -0.0999   -4.5018 C.ar      1 MOL         0.1769
+      7 C7          1.6528    1.1843   -0.2299 C.3       1 MOL        -0.0970
+      8 C8          2.5358   -3.2660   -4.6304 C.3       1 MOL        -0.0970
+      9 C9          0.4434    0.6057   -0.9331 C.3       1 MOL         0.1530
+     10 C10         1.8052   -2.7460   -3.4108 C.3       1 MOL         0.1530
+     11 N1         -4.9515   -0.4184   -7.3653 N.pl3     1 MOL         0.3153
+     12 O1         -5.0520   -1.4753   -8.0342 O.3       1 MOL        -0.2028
+     13 O2         -5.7378    0.5465   -7.5235 O.2       1 MOL        -0.2028
+     14 O3         -0.8843    0.0037   -3.5707 O.3       1 MOL        -0.4643
+     15 O4          0.8703   -0.4092   -1.8262 O.3       1 MOL        -0.5299
+     16 O5          0.7376   -1.9141   -3.8319 O.3       1 MOL        -0.5299
+     17 P1         -0.2256   -1.2121   -2.7243 P.3       1 MOL         1.2311
+     18 S1         -1.4493   -2.3693   -1.7408 S.2       1 MOL        -0.5883
+     19 H1         -3.1214   -2.2851   -6.7873 H         1 MOL         0.1782
+     20 H2         -4.4686    1.6881   -5.7853 H         1 MOL         0.1782
+     21 H3         -1.3263   -2.0944   -5.1103 H         1 MOL         0.1650
+     22 H4         -2.6711    1.8705   -4.1105 H         1 MOL         0.1650
+     23 H5          2.1771    0.4139    0.3423 H         1 MOL         0.0559
+     24 H6          2.3480    1.6214   -0.9541 H         1 MOL         0.0559
+     25 H7          1.3550    1.9887    0.4510 H         1 MOL         0.0559
+     26 H8          1.8662   -3.8524   -5.2658 H         1 MOL         0.0559
+     27 H9          2.9449   -2.4374   -5.2178 H         1 MOL         0.0559
+     28 H10         3.3822   -3.8945   -4.3343 H         1 MOL         0.0559
+     29 H11        -0.0763    1.3813   -1.5034 H         1 MOL         0.0571
+     30 H12        -0.2497    0.1687   -0.2081 H         1 MOL         0.0571
+     31 H13         2.4804   -2.1604   -2.7797 H         1 MOL         0.0571
+     32 H14         1.3964   -3.5750   -2.8255 H         1 MOL         0.0571
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5   11 1
+     8    6   14 1
+     9    7    9 1
+    10    8   10 1
+    11    9   15 1
+    12   10   16 1
+    13   11   12 1
+    14   11   13 2
+    15   14   17 1
+    16   15   17 1
+    17   16   17 1
+    18   17   18 2
+    19    1   19 1
+    20    2   20 1
+    21    3   21 1
+    22    4   22 1
+    23    7   23 1
+    24    7   24 1
+    25    7   25 1
+    26    8   26 1
+    27    8   27 1
+    28    8   28 1
+    29    9   29 1
+    30    9   30 1
+    31   10   31 1
+    32   10   32 1
diff --git a/tripos_mol2/mobley_929676.mol2 b/tripos_mol2/mobley_929676.mol2
new file mode 100644
index 00000000..1a13bb84
--- /dev/null
+++ b/tripos_mol2/mobley_929676.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+1-bromohexane
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1426    1.4598   -2.8389 C.3       1 MOL        -0.0925
+      2 C2         -0.5361    1.0930   -1.5289 C.3       1 MOL        -0.0799
+      3 C3          0.3489    0.1853   -0.6748 C.3       1 MOL        -0.0785
+      4 C4         -0.3512   -0.2087    0.6279 C.3       1 MOL        -0.0786
+      5 C5          0.5489   -1.0957    1.4947 C.3       1 MOL        -0.0818
+      6 C6         -0.1404   -1.5916    2.7564 C.3       1 MOL        -0.0069
+      7 Br1         1.0420   -2.7223    3.8106 Br        1 MOL        -0.1808
+      8 H1          0.3918    0.5637   -3.4161 H         1 MOL         0.0340
+      9 H2          1.0700    2.0077   -2.6448 H         1 MOL         0.0340
+     10 H3         -0.5051    2.0947   -3.4518 H         1 MOL         0.0340
+     11 H4         -0.7716    2.0104   -0.9767 H         1 MOL         0.0385
+     12 H5         -1.4867    0.5909   -1.7444 H         1 MOL         0.0385
+     13 H6          1.2898    0.7002   -0.4450 H         1 MOL         0.0412
+     14 H7          0.6048   -0.7176   -1.2424 H         1 MOL         0.0412
+     15 H8         -1.2795   -0.7446    0.3958 H         1 MOL         0.0415
+     16 H9         -0.6300    0.6989    1.1748 H         1 MOL         0.0415
+     17 H10         1.4709   -0.5575    1.7463 H         1 MOL         0.0554
+     18 H11         0.8453   -1.9711    0.9036 H         1 MOL         0.0554
+     19 H12        -0.4689   -0.7737    3.4030 H         1 MOL         0.0720
+     20 H13        -1.0009   -2.2188    2.5070 H         1 MOL         0.0720
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    5    6 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    4   15 1
+    15    4   16 1
+    16    5   17 1
+    17    5   18 1
+    18    6   19 1
+    19    6   20 1
diff --git a/mol2files_sybyl/mobley_9407874.mol2 b/tripos_mol2/mobley_9407874.mol2
similarity index 70%
rename from mol2files_sybyl/mobley_9407874.mol2
rename to tripos_mol2/mobley_9407874.mol2
index 3cb4ab2b..787e0b00 100644
--- a/mol2files_sybyl/mobley_9407874.mol2
+++ b/tripos_mol2/mobley_9407874.mol2
@@ -1,35 +1,35 @@
 @<TRIPOS>MOLECULE
-octan_2_one
+octan-2-one
    25    24     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.0533    0.1305   -3.3788 C.2       1 MOL         0.5590
-      2 C2          1.3369   -0.0328   -3.9349 C.3       1 MOL        -0.2003
-      3 C3         -5.2555    4.0627    0.4848 C.3       1 MOL        -0.0898
-      4 C4         -0.3397    1.3740   -2.5612 C.3       1 MOL        -0.1788
-      5 C5         -3.8142    4.0259    0.0022 C.3       1 MOL        -0.0776
-      6 C6         -1.7622    1.4114   -2.0114 C.3       1 MOL        -0.0702
-      7 C7         -3.5023    2.7214   -0.7309 C.3       1 MOL        -0.0759
-      8 C8         -2.0608    2.7023   -1.2439 C.3       1 MOL        -0.0788
-      9 O1         -0.9289   -0.7080   -3.5935 O.2       1 MOL        -0.5284
-     10 H1          1.4679   -1.0567   -4.2964 H         1 MOL         0.0619
-     11 H2          1.4884    0.6601   -4.7652 H         1 MOL         0.0619
-     12 H3          2.0736    0.1514   -3.1490 H         1 MOL         0.0619
-     13 H4         -5.4575    3.2411    1.1793 H         1 MOL         0.0318
-     14 H5         -5.9528    3.9822   -0.3551 H         1 MOL         0.0318
-     15 H6         -5.4574    5.0044    1.0048 H         1 MOL         0.0318
-     16 H7         -0.1602    2.2444   -3.2027 H         1 MOL         0.0627
-     17 H8          0.3889    1.4292   -1.7441 H         1 MOL         0.0627
-     18 H9         -3.6360    4.8787   -0.6630 H         1 MOL         0.0375
-     19 H10        -3.1441    4.1395    0.8621 H         1 MOL         0.0375
-     20 H11        -1.9417    0.5473   -1.3614 H         1 MOL         0.0482
-     21 H12        -2.4606    1.3249   -2.8528 H         1 MOL         0.0482
-     22 H13        -3.6628    1.8726   -0.0550 H         1 MOL         0.0389
-     23 H14        -4.1941    2.5992   -1.5734 H         1 MOL         0.0389
-     24 H15        -1.3735    2.8005   -0.3954 H         1 MOL         0.0425
-     25 H16        -1.8928    3.5660   -1.8987 H         1 MOL         0.0425
+      1 C1         -0.0533    0.1305   -3.3788 C.2       1 MOL         0.5612
+      2 C2          1.3369   -0.0328   -3.9349 C.3       1 MOL        -0.2030
+      3 C3         -5.2555    4.0627    0.4848 C.3       1 MOL        -0.0931
+      4 C4         -0.3397    1.3740   -2.5612 C.3       1 MOL        -0.1786
+      5 C5         -3.8142    4.0259    0.0022 C.3       1 MOL        -0.0792
+      6 C6         -1.7622    1.4114   -2.0114 C.3       1 MOL        -0.0763
+      7 C7         -3.5023    2.7214   -0.7309 C.3       1 MOL        -0.0790
+      8 C8         -2.0608    2.7023   -1.2439 C.3       1 MOL        -0.0781
+      9 O1         -0.9289   -0.7080   -3.5935 O.2       1 MOL        -0.5353
+     10 H1          1.9583   -0.5703   -3.2129 H         1 MOL         0.0630
+     11 H2          1.2997   -0.6019   -4.8661 H         1 MOL         0.0630
+     12 H3          1.7834    0.9493   -4.1090 H         1 MOL         0.0630
+     13 H4         -5.4668    3.2220    1.1532 H         1 MOL         0.0328
+     14 H5         -5.9528    4.0158   -0.3576 H         1 MOL         0.0328
+     15 H6         -5.4480    4.9897    1.0339 H         1 MOL         0.0328
+     16 H7         -0.1602    2.2444   -3.2027 H         1 MOL         0.0643
+     17 H8          0.3889    1.4292   -1.7441 H         1 MOL         0.0643
+     18 H9         -3.6360    4.8787   -0.6630 H         1 MOL         0.0381
+     19 H10        -3.1441    4.1395    0.8621 H         1 MOL         0.0381
+     20 H11        -1.9417    0.5473   -1.3614 H         1 MOL         0.0550
+     21 H12        -2.4606    1.3249   -2.8528 H         1 MOL         0.0550
+     22 H13        -3.6628    1.8726   -0.0550 H         1 MOL         0.0424
+     23 H14        -4.1941    2.5992   -1.5734 H         1 MOL         0.0424
+     24 H15        -1.3735    2.8005   -0.3954 H         1 MOL         0.0371
+     25 H16        -1.8928    3.5660   -1.8987 H         1 MOL         0.0371
 @<TRIPOS>BOND
      1    1    2 1
      2    1    4 1
diff --git a/tripos_mol2/mobley_9414831.mol2 b/tripos_mol2/mobley_9414831.mol2
new file mode 100644
index 00000000..2dcaa8fb
--- /dev/null
+++ b/tripos_mol2/mobley_9414831.mol2
@@ -0,0 +1,51 @@
+@<TRIPOS>MOLECULE
+1-methylnaphthalene
+   21    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4966   -2.0341    0.4940 C.ar      1 MOL        -0.1280
+      2 C2          0.3500   -1.0275    0.0392 C.ar      1 MOL        -0.1294
+      3 C3          3.0228   -5.3167   -0.2210 C.ar      1 MOL        -0.1235
+      4 C4         -0.0479   -3.3542    0.5448 C.ar      1 MOL        -0.1184
+      5 C5          1.6484   -1.3369   -0.3665 C.ar      1 MOL        -0.1184
+      6 C6          1.7243   -5.0072    0.1848 C.ar      1 MOL        -0.1228
+      7 C7          3.8693   -4.3100   -0.6758 C.ar      1 MOL        -0.1328
+      8 C8          1.2560   -3.6839    0.1403 C.ar      1 MOL        -0.0347
+      9 C9          2.1168   -2.6602   -0.3222 C.ar      1 MOL        -0.0302
+     10 C10         3.4207   -2.9899   -0.7267 C.ar      1 MOL        -0.0628
+     11 C11         4.3825   -1.9565   -1.2260 C.3       1 MOL        -0.0561
+     12 H1         -1.5073   -1.7925    0.8097 H         1 MOL         0.1314
+     13 H2         -0.0002   -0.0000    0.0001 H         1 MOL         0.1310
+     14 H3          3.3726   -6.3442   -0.1818 H         1 MOL         0.1313
+     15 H4         -0.7268   -4.1249    0.9038 H         1 MOL         0.1319
+     16 H5          2.2793   -0.5228   -0.7155 H         1 MOL         0.1327
+     17 H6          1.0800   -5.8102    0.5367 H         1 MOL         0.1320
+     18 H7          4.8787   -4.5638   -0.9892 H         1 MOL         0.1310
+     19 H8          4.2879   -1.8482   -2.3113 H         1 MOL         0.0452
+     20 H9          4.1931   -0.9849   -0.7566 H         1 MOL         0.0452
+     21 H10         5.4153   -2.2340   -0.9876 H         1 MOL         0.0452
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6    8 ar
+     9    7   10 ar
+    10    8    9 ar
+    11    9   10 ar
+    12   10   11 1
+    13    1   12 1
+    14    2   13 1
+    15    3   14 1
+    16    4   15 1
+    17    5   16 1
+    18    6   17 1
+    19    7   18 1
+    20   11   19 1
+    21   11   20 1
+    22   11   21 1
diff --git a/tripos_mol2/mobley_9434451.mol2 b/tripos_mol2/mobley_9434451.mol2
new file mode 100644
index 00000000..4c313f61
--- /dev/null
+++ b/tripos_mol2/mobley_9434451.mol2
@@ -0,0 +1,29 @@
+@<TRIPOS>MOLECULE
+2-bromopropane
+   11    10     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2496   -0.5656   -1.1352 C.3       1 MOL        -0.0960
+      2 C2          0.2101    1.0085    0.7808 C.3       1 MOL        -0.0960
+      3 C3         -0.1530   -0.4084    0.3724 C.3       1 MOL         0.0213
+      4 Br1         1.2148   -1.6327    1.0501 Br        1 MOL        -0.1945
+      5 H1          0.6818   -0.2612   -1.6252 H         1 MOL         0.0483
+      6 H2         -0.4402   -1.6104   -1.4022 H         1 MOL         0.0483
+      7 H3         -1.0590    0.0422   -1.5549 H         1 MOL         0.0483
+      8 H4          1.1461    1.3283    0.3096 H         1 MOL         0.0483
+      9 H5          0.3438    1.0748    1.8656 H         1 MOL         0.0483
+     10 H6         -0.5677    1.7247    0.4929 H         1 MOL         0.0483
+     11 H7         -1.0890   -0.7156    0.8493 H         1 MOL         0.0754
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    3    4 1
+     4    1    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
diff --git a/tripos_mol2/mobley_9460824.mol2 b/tripos_mol2/mobley_9460824.mol2
new file mode 100644
index 00000000..2f55a74e
--- /dev/null
+++ b/tripos_mol2/mobley_9460824.mol2
@@ -0,0 +1,67 @@
+@<TRIPOS>MOLECULE
+diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane
+   30    29     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.0248    2.2472   -2.1263 C.3       1 MOL        -0.0955
+      2 C2         -1.3339    0.5425    3.9124 C.3       1 MOL        -0.0955
+      3 C3          1.1064   -5.4143   -1.2948 C.3       1 MOL        -0.0833
+      4 C4         -0.6383    2.2778   -1.5194 C.3       1 MOL         0.1317
+      5 C5         -0.9707    1.4464    2.7536 C.3       1 MOL         0.1317
+      6 C6          0.5973   -4.0936   -0.7493 C.3       1 MOL        -0.0234
+      7 C7          0.9254   -1.4222   -0.2152 C.3       1 MOL         0.1613
+      8 O1         -0.6840    1.6834   -0.2332 O.3       1 MOL        -0.4743
+      9 O2          0.0608    0.8350    1.9966 O.3       1 MOL        -0.4743
+     10 P1          0.6724    1.5724    0.6709 P.3       1 MOL         0.8419
+     11 S1          1.4880    3.3084    1.0816 S.2       1 MOL        -0.5175
+     12 S2          1.8459   -2.8007   -0.9479 S.3       1 MOL        -0.2152
+     13 S3          1.9068    0.0994   -0.2400 S.3       1 MOL        -0.3390
+     14 H1         -2.3829    1.2191   -2.2296 H         1 MOL         0.0571
+     15 H2         -2.7310    2.8067   -1.5042 H         1 MOL         0.0571
+     16 H3         -2.0246    2.7219   -3.1132 H         1 MOL         0.0571
+     17 H4         -1.6918   -0.4267    3.5540 H         1 MOL         0.0571
+     18 H5         -0.4677    0.3812    4.5624 H         1 MOL         0.0571
+     19 H6         -2.1139    1.0008    4.5295 H         1 MOL         0.0571
+     20 H7          1.3547   -5.3407   -2.3591 H         1 MOL         0.0479
+     21 H8          1.9939   -5.7583   -0.7529 H         1 MOL         0.0479
+     22 H9          0.3346   -6.1838   -1.1880 H         1 MOL         0.0479
+     23 H10        -0.2862    3.3088   -1.4189 H         1 MOL         0.0661
+     24 H11         0.0658    1.7176   -2.1419 H         1 MOL         0.0661
+     25 H12        -0.6137    2.4139    3.1190 H         1 MOL         0.0661
+     26 H13        -1.8371    1.6058    2.1048 H         1 MOL         0.0661
+     27 H14         0.3558   -4.1902    0.3136 H         1 MOL         0.0603
+     28 H15        -0.3112   -3.7901   -1.2781 H         1 MOL         0.0603
+     29 H16         0.0044   -1.2559   -0.7804 H         1 MOL         0.0901
+     30 H17         0.6718   -1.6604    0.8213 H         1 MOL         0.0901
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    5 1
+     3    3    6 1
+     4    4    8 1
+     5    5    9 1
+     6    6   12 1
+     7    7   12 1
+     8    7   13 1
+     9    8   10 1
+    10    9   10 1
+    11   10   11 2
+    12   10   13 1
+    13    1   14 1
+    14    1   15 1
+    15    1   16 1
+    16    2   17 1
+    17    2   18 1
+    18    2   19 1
+    19    3   20 1
+    20    3   21 1
+    21    3   22 1
+    22    4   23 1
+    23    4   24 1
+    24    5   25 1
+    25    5   26 1
+    26    6   27 1
+    27    6   28 1
+    28    7   29 1
+    29    7   30 1
diff --git a/tripos_mol2/mobley_9478823.mol2 b/tripos_mol2/mobley_9478823.mol2
new file mode 100644
index 00000000..8a13959a
--- /dev/null
+++ b/tripos_mol2/mobley_9478823.mol2
@@ -0,0 +1,44 @@
+@<TRIPOS>MOLECULE
+o-xylene
+   18    18     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1315
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1315
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1282
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1282
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.0762
+      6 C6          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0762
+      7 C7          3.9980   -2.2951    2.7528 C.3       1 MOL        -0.0542
+      8 C8          1.7323   -1.0885    4.1677 C.3       1 MOL        -0.0542
+      9 H1          1.9184   -1.0189   -1.1977 H         1 MOL         0.1294
+     10 H2          0.0005    0.0001   -0.0007 H         1 MOL         0.1294
+     11 H3          3.7577   -2.0734    0.0740 H         1 MOL         0.1297
+     12 H4         -0.0811   -0.0352    2.4707 H         1 MOL         0.1297
+     13 H5          4.7800   -1.5591    2.9726 H         1 MOL         0.0437
+     14 H6          3.6459   -2.7242    3.6989 H         1 MOL         0.0437
+     15 H7          4.4421   -3.1156    2.1757 H         1 MOL         0.0437
+     16 H8          1.2185   -1.9909    4.5187 H         1 MOL         0.0437
+     17 H9          2.7358   -1.0632    4.6099 H         1 MOL         0.0437
+     18 H10         1.1945   -0.2103    4.5458 H         1 MOL         0.0437
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    3 ar
+     3    2    4 ar
+     4    3    5 ar
+     5    4    6 ar
+     6    5    6 ar
+     7    5    7 1
+     8    6    8 1
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    4   12 1
+    13    7   13 1
+    14    7   14 1
+    15    7   15 1
+    16    8   16 1
+    17    8   17 1
+    18    8   18 1
diff --git a/tripos_mol2/mobley_9507933.mol2 b/tripos_mol2/mobley_9507933.mol2
new file mode 100644
index 00000000..f1cdc78a
--- /dev/null
+++ b/tripos_mol2/mobley_9507933.mol2
@@ -0,0 +1,42 @@
+@<TRIPOS>MOLECULE
+2,5-dimethylpyridine
+   17    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.3879   -0.0684    1.6522 C.ar      1 MOL        -0.0946
+      2 C2          1.6520   -0.6227    2.8997 C.ar      1 MOL        -0.2440
+      3 C3         -0.6317   -1.3224    1.5803 C.ar      1 MOL         0.4006
+      4 C4          0.2265   -0.4197    0.9733 C.ar      1 MOL        -0.1992
+      5 C5          0.7299   -1.5161    3.4206 C.ar      1 MOL         0.4073
+      6 C6         -0.0843    0.1554   -0.3628 C.3       1 MOL        -0.0481
+      7 C7          0.9809   -2.1299    4.7574 C.3       1 MOL        -0.1504
+      8 N1         -0.4092   -1.8816    2.7908 N.ar      1 MOL        -0.6666
+      9 H1          2.0917    0.6356    1.2169 H         1 MOL         0.1342
+     10 H2          2.5544   -0.3570    3.4396 H         1 MOL         0.1430
+     11 H3         -1.5532   -1.6341    1.0984 H         1 MOL         0.0209
+     12 H4          0.3339   -0.4733   -1.1603 H         1 MOL         0.0461
+     13 H5         -1.1686    0.2389   -0.5226 H         1 MOL         0.0461
+     14 H6          0.3282    1.1686   -0.4705 H         1 MOL         0.0461
+     15 H7          0.5461   -1.5088    5.5497 H         1 MOL         0.0528
+     16 H8          0.5435   -3.1343    4.8223 H         1 MOL         0.0528
+     17 H9          2.0561   -2.2380    4.9497 H         1 MOL         0.0528
+@<TRIPOS>BOND
+     1    1    2 ar
+     2    1    4 ar
+     3    2    5 ar
+     4    3    4 ar
+     5    3    8 ar
+     6    4    6 1
+     7    5    7 1
+     8    5    8 ar
+     9    1    9 1
+    10    2   10 1
+    11    3   11 1
+    12    6   12 1
+    13    6   13 1
+    14    6   14 1
+    15    7   15 1
+    16    7   16 1
+    17    7   17 1
diff --git a/mol2files_sybyl/mobley_9510785.mol2 b/tripos_mol2/mobley_9510785.mol2
old mode 100755
new mode 100644
similarity index 85%
rename from mol2files_sybyl/mobley_9510785.mol2
rename to tripos_mol2/mobley_9510785.mol2
index 70b54231..0fc95d4b
--- a/mol2files_sybyl/mobley_9510785.mol2
+++ b/tripos_mol2/mobley_9510785.mol2
@@ -6,27 +6,27 @@ USER_CHARGES
 
 @<TRIPOS>ATOM
       1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1195
-      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1308
-      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1304
-      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1046
-      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1044
-      6 C6          1.1388   -2.1911    4.7353 C.ar      1 MOL        -0.1013
-      7 C7          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0597
-      8 C8          1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0160
-      9 C9          1.0682   -2.2603    6.1267 C.ar      1 MOL         0.0203
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1306
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1306
+      4 C4          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1043
+      5 C5          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1043
+      6 C6          1.1388   -2.1911    4.7353 C.ar      1 MOL        -0.1009
+      7 C7          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0599
+      8 C8          1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0156
+      9 C9          1.0682   -2.2603    6.1267 C.ar      1 MOL         0.0200
      10 C10         2.3006   -0.0792    4.8993 C.ar      1 MOL         0.0326
-     11 C11         1.6139   -1.2390    6.9044 C.ar      1 MOL         0.0222
-     12 C12         2.2301   -0.1484    6.2907 C.ar      1 MOL         0.0194
-     13 Cl1         0.2874   -3.6441    6.8135 Cl        1 MOL        -0.0556
-     14 Cl2         3.0662    1.2729    4.1119 Cl        1 MOL        -0.0453
-     15 Cl3         1.5165   -1.3384    8.6397 Cl        1 MOL        -0.0387
-     16 Cl4         2.9132    1.1280    7.2604 Cl        1 MOL        -0.0395
-     17 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1336
-     18 H2         -0.0009   -0.0015    0.0001 H         1 MOL         0.1357
-     19 H3          3.7605   -2.0787    0.0844 H         1 MOL         0.1365
-     20 H4         -0.0840   -0.0332    2.4655 H         1 MOL         0.1403
-     21 H5          3.6927   -2.1196    2.5504 H         1 MOL         0.1399
-     22 H6          0.7130   -2.9883    4.1281 H         1 MOL         0.1653
+     11 C11         1.6139   -1.2390    6.9044 C.ar      1 MOL         0.0226
+     12 C12         2.2301   -0.1484    6.2907 C.ar      1 MOL         0.0197
+     13 Cl1         0.2875   -3.6441    6.8135 Cl        1 MOL        -0.0557
+     14 Cl2         3.0662    1.2729    4.1119 Cl        1 MOL        -0.0454
+     15 Cl3         1.5165   -1.3384    8.6397 Cl        1 MOL        -0.0393
+     16 Cl4         2.9132    1.1280    7.2604 Cl        1 MOL        -0.0398
+     17 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1334
+     18 H2         -0.0009   -0.0015    0.0001 H         1 MOL         0.1363
+     19 H3          3.7605   -2.0787    0.0844 H         1 MOL         0.1363
+     20 H4         -0.0840   -0.0332    2.4655 H         1 MOL         0.1401
+     21 H5          3.6927   -2.1196    2.5504 H         1 MOL         0.1401
+     22 H6          0.7130   -2.9883    4.1281 H         1 MOL         0.1650
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    3 ar
diff --git a/tripos_mol2/mobley_951560.mol2 b/tripos_mol2/mobley_951560.mol2
new file mode 100644
index 00000000..e106b037
--- /dev/null
+++ b/tripos_mol2/mobley_951560.mol2
@@ -0,0 +1,40 @@
+@<TRIPOS>MOLECULE
+piperazine
+   16    16     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.8416    0.3213   -1.1066 C.3       1 MOL         0.1612
+      2 C2         -0.8449   -1.0558   -0.4431 C.3       1 MOL         0.1613
+      3 C3          0.8459    1.0594    0.4455 C.3       1 MOL         0.1613
+      4 C4          0.8377   -0.3196    1.1048 C.3       1 MOL         0.1613
+      5 N1         -0.4512    1.3643   -0.1581 N.3       1 MOL        -0.8203
+      6 N2          0.4541   -1.3696    0.1575 N.3       1 MOL        -0.8203
+      7 H1         -0.1625    0.3262   -1.9683 H         1 MOL         0.0338
+      8 H2         -1.8451    0.5430   -1.4858 H         1 MOL         0.0338
+      9 H3         -1.6308   -1.1074    0.3210 H         1 MOL         0.0338
+     10 H4         -1.0789   -1.8174   -1.1949 H         1 MOL         0.0338
+     11 H5          1.0754    1.8203    1.1994 H         1 MOL         0.0338
+     12 H6          1.6347    1.1125   -0.3155 H         1 MOL         0.0338
+     13 H7          1.8392   -0.5410    1.4900 H         1 MOL         0.0338
+     14 H8          0.1556   -0.3260    1.9644 H         1 MOL         0.0338
+     15 H9         -0.4014    2.2619   -0.6387 H         1 MOL         0.3623
+     16 H10         0.3988   -2.2644    0.6428 H         1 MOL         0.3623
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    5 1
+     3    2    6 1
+     4    3    4 1
+     5    3    5 1
+     6    4    6 1
+     7    1    7 1
+     8    1    8 1
+     9    2    9 1
+    10    2   10 1
+    11    3   11 1
+    12    3   12 1
+    13    4   13 1
+    14    4   14 1
+    15    5   15 1
+    16    6   16 1
diff --git a/tripos_mol2/mobley_9534740.mol2 b/tripos_mol2/mobley_9534740.mol2
new file mode 100644
index 00000000..a30ceb66
--- /dev/null
+++ b/tripos_mol2/mobley_9534740.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
+   24    24     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -1.4240   -1.4908   -0.6420 C.3       1 MOL         0.0770
+      2 C2         -0.7391   -0.1332   -0.8004 C.3       1 MOL         0.0807
+      3 C3         -0.4804   -2.6337   -1.0165 C.3       1 MOL         0.0902
+      4 C4         -0.0643   -0.0218   -2.1696 C.3       1 MOL         0.1178
+      5 C5          0.2035   -2.3731   -2.3586 C.3       1 MOL         0.3128
+      6 C6          0.7314    1.2714   -2.3175 C.3       1 MOL         0.1373
+      7 O1          0.8515   -1.1032   -2.3511 O.3       1 MOL        -0.4349
+      8 O2         -1.8241   -1.6404    0.7212 O.3       1 MOL        -0.5713
+      9 O3         -1.7290    0.8812   -0.6501 O.3       1 MOL        -0.5762
+     10 O4         -1.2427   -3.8373   -1.0959 O.3       1 MOL        -0.5584
+     11 O5          1.1656   -3.4063   -2.5667 O.3       1 MOL        -0.5763
+     12 O6          1.3285    1.2888   -3.6013 O.3       1 MOL        -0.5956
+     13 H1         -2.3429   -1.5299   -1.2405 H         1 MOL         0.0722
+     14 H2         -0.0062   -0.0080    0.0071 H         1 MOL         0.0899
+     15 H3          0.2643   -2.7781   -0.2236 H         1 MOL         0.1071
+     16 H4         -0.8146   -0.0439   -2.9711 H         1 MOL         0.0560
+     17 H5         -0.5186   -2.4258   -3.1832 H         1 MOL         0.0335
+     18 H6          1.5109    1.3176   -1.5570 H         1 MOL         0.0466
+     19 H7          0.0680    2.1303   -2.2170 H         1 MOL         0.0466
+     20 H8         -1.0143   -1.5883    1.2504 H         1 MOL         0.4091
+     21 H9         -2.3867    0.7305   -1.3466 H         1 MOL         0.4060
+     22 H10        -1.9138   -3.6926   -1.7801 H         1 MOL         0.3981
+     23 H11         1.5859   -3.2219   -3.4204 H         1 MOL         0.4264
+     24 H12         1.8288    2.1196   -3.6722 H         1 MOL         0.4055
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    1    8 1
+     4    2    4 1
+     5    2    9 1
+     6    3    5 1
+     7    3   10 1
+     8    4    6 1
+     9    4    7 1
+    10    5    7 1
+    11    5   11 1
+    12    6   12 1
+    13    1   13 1
+    14    2   14 1
+    15    3   15 1
+    16    4   16 1
+    17    5   17 1
+    18    6   18 1
+    19    6   19 1
+    20    8   20 1
+    21    9   21 1
+    22   10   22 1
+    23   11   23 1
+    24   12   24 1
diff --git a/tripos_mol2/mobley_9557440.mol2 b/tripos_mol2/mobley_9557440.mol2
new file mode 100644
index 00000000..bbaedf15
--- /dev/null
+++ b/tripos_mol2/mobley_9557440.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+5-chloro-1H-pyrimidine-2,4-dione
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6683    1.3560   -0.0606 C.2       1 MOL         0.0476
+      2 C2         -0.2942    0.9374    0.7650 C.2       1 MOL        -0.1751
+      3 C3         -0.8091   -0.4513    0.6456 C.2       1 MOL         0.7195
+      4 C4          0.8025   -0.7659   -1.2254 C.2       1 MOL         0.8033
+      5 N1          1.2054    0.5461   -1.0239 N.am      1 MOL        -0.4640
+      6 N2         -0.2056   -1.2004   -0.3593 N.am      1 MOL        -0.5850
+      7 O1         -1.6923   -0.8865    1.3791 O.2       1 MOL        -0.5818
+      8 O2          1.2905   -1.4901   -2.0938 O.2       1 MOL        -0.6286
+      9 Cl1        -0.9656    1.9548    1.9733 Cl        1 MOL        -0.0272
+     10 H1          1.0829    2.3565   -0.0200 H         1 MOL         0.1721
+     11 H2          1.9350    0.9242   -1.6207 H         1 MOL         0.3606
+     12 H3         -0.5290   -2.1567   -0.4754 H         1 MOL         0.3586
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    3 1
+     4    2    9 1
+     5    3    6 am
+     6    3    7 2
+     7    4    5 am
+     8    4    6 am
+     9    4    8 2
+    10    1   10 1
+    11    5   11 1
+    12    6   12 1
diff --git a/tripos_mol2/mobley_9565165.mol2 b/tripos_mol2/mobley_9565165.mol2
new file mode 100644
index 00000000..e8b69365
--- /dev/null
+++ b/tripos_mol2/mobley_9565165.mol2
@@ -0,0 +1,56 @@
+@<TRIPOS>MOLECULE
+9H-fluorene
+   23    25     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -4.9953   -2.6694    3.7012 C.ar      1 MOL        -0.1330
+      2 C2         -0.3400   -0.9756    0.3377 C.ar      1 MOL        -0.1330
+      3 C3         -4.9623   -4.0685    3.8307 C.ar      1 MOL        -0.1262
+      4 C4          0.3814   -2.1243   -0.0305 C.ar      1 MOL        -0.1262
+      5 C5         -4.0207   -1.9924    2.9616 C.ar      1 MOL        -0.1035
+      6 C6         -1.4873   -1.0707    1.1313 C.ar      1 MOL        -0.1035
+      7 C7         -3.9541   -4.8192    3.2231 C.ar      1 MOL        -0.1179
+      8 C8         -0.0296   -3.3912    0.3874 C.ar      1 MOL        -0.1179
+      9 C9         -3.0204   -2.7368    2.3589 C.ar      1 MOL        -0.0418
+     10 C10        -1.8953   -2.3274    1.5461 C.ar      1 MOL        -0.0418
+     11 C11        -2.9927   -4.1432    2.4926 C.ar      1 MOL        -0.0845
+     12 C12        -1.1657   -3.4785    1.1727 C.ar      1 MOL        -0.0845
+     13 C13        -1.8090   -4.7234    1.7471 C.3       1 MOL         0.0053
+     14 H1         -5.7900   -2.1067    4.1841 H         1 MOL         0.1302
+     15 H2         -0.0002   -0.0000   -0.0000 H         1 MOL         0.1302
+     16 H3         -5.7317   -4.5705    4.4113 H         1 MOL         0.1308
+     17 H4          1.2701   -2.0229   -0.6477 H         1 MOL         0.1308
+     18 H5         -4.0588   -0.9119    2.8720 H         1 MOL         0.1360
+     19 H6         -2.0333   -0.1748    1.4077 H         1 MOL         0.1360
+     20 H7         -3.9295   -5.8986    3.3243 H         1 MOL         0.1339
+     21 H8          0.5284   -4.2765    0.1031 H         1 MOL         0.1339
+     22 H9         -1.1268   -5.2289    2.4367 H         1 MOL         0.0733
+     23 H10        -2.1436   -5.3909    0.9478 H         1 MOL         0.0733
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    6 ar
+     5    3    7 ar
+     6    4    8 ar
+     7    5    9 ar
+     8    6   10 ar
+     9    7   11 ar
+    10    8   12 ar
+    11    9   10 1
+    12    9   11 ar
+    13   10   12 ar
+    14   11   13 1
+    15   12   13 1
+    16    1   14 1
+    17    2   15 1
+    18    3   16 1
+    19    4   17 1
+    20    5   18 1
+    21    6   19 1
+    22    7   20 1
+    23    8   21 1
+    24   13   22 1
+    25   13   23 1
diff --git a/tripos_mol2/mobley_9571888.mol2 b/tripos_mol2/mobley_9571888.mol2
new file mode 100644
index 00000000..2b7dff17
--- /dev/null
+++ b/tripos_mol2/mobley_9571888.mol2
@@ -0,0 +1,60 @@
+@<TRIPOS>MOLECULE
+(2S,3R,6R,7S)-4,5,6,7,8,8-hexachloro-10,11-dioxa-12$l^{4}-thiatricyclo[BLAH.BLAH.BLAH.BLAH]dodec-4-ene 12-oxide
+   25    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.2302   -0.9121   -1.0713 C.2       1 MOL        -0.0390
+      2 C2          0.0314   -1.5065   -1.1055 C.2       1 MOL        -0.0390
+      3 C3          1.2944    0.6361    1.5385 C.3       1 MOL         0.1623
+      4 C4         -1.3592   -0.6789    1.4627 C.3       1 MOL         0.1623
+      5 C5          0.3975    0.9619    0.3404 C.3       1 MOL        -0.0984
+      6 C6         -1.0210    0.2587    0.2998 C.3       1 MOL        -0.0984
+      7 C7          0.9931    0.5859   -1.0638 C.3       1 MOL         0.0778
+      8 C8         -1.0174   -0.4110   -1.1212 C.3       1 MOL         0.0778
+      9 C9         -0.2626    0.6443   -1.9896 C.3       1 MOL         0.1327
+     10 O1         -0.5284    0.7844    4.8811 O.2       1 MOL        -0.4385
+     11 O2          0.7125    1.1545    2.7347 O.3       1 MOL        -0.3991
+     12 O3         -1.4744    0.0710    2.6721 O.3       1 MOL        -0.3991
+     13 S1         -0.1549    0.1049    3.5970 S.o       1 MOL         0.7915
+     14 Cl1         2.7561   -1.6428   -1.0087 Cl        1 MOL        -0.0067
+     15 Cl2        -0.3123   -3.1643   -1.0960 Cl        1 MOL        -0.0067
+     16 Cl3         2.3338    1.5928   -1.5760 Cl        1 MOL        -0.0725
+     17 Cl4        -2.6049   -0.8561   -1.7171 Cl        1 MOL        -0.0725
+     18 Cl5         0.0418    0.1283   -3.6923 Cl        1 MOL        -0.0854
+     19 Cl6        -1.0557    2.2491   -2.0846 Cl        1 MOL        -0.0854
+     20 H1          1.5187   -0.4331    1.6318 H         1 MOL         0.0529
+     21 H2          2.2577    1.1441    1.4200 H         1 MOL         0.0529
+     22 H3         -2.3402   -1.1344    1.2887 H         1 MOL         0.0529
+     23 H4         -0.6489   -1.5073    1.5700 H         1 MOL         0.0529
+     24 H5          0.2105    2.0447    0.3813 H         1 MOL         0.1123
+     25 H6         -1.7710    1.0624    0.3244 H         1 MOL         0.1123
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    7 1
+     3    1   14 1
+     4    2    8 1
+     5    2   15 1
+     6    3    5 1
+     7    3   11 1
+     8    4    6 1
+     9    4   12 1
+    10    5    6 1
+    11    5    7 1
+    12    6    8 1
+    13    7    9 1
+    14    7   16 1
+    15    8    9 1
+    16    8   17 1
+    17    9   18 1
+    18    9   19 1
+    19   10   13 2
+    20   11   13 1
+    21   12   13 1
+    22    3   20 1
+    23    3   21 1
+    24    4   22 1
+    25    4   23 1
+    26    5   24 1
+    27    6   25 1
diff --git a/mol2files_sybyl/mobley_9617923.mol2 b/tripos_mol2/mobley_9617923.mol2
similarity index 72%
rename from mol2files_sybyl/mobley_9617923.mol2
rename to tripos_mol2/mobley_9617923.mol2
index e478cc72..1820cca8 100644
--- a/mol2files_sybyl/mobley_9617923.mol2
+++ b/tripos_mol2/mobley_9617923.mol2
@@ -1,41 +1,41 @@
 @<TRIPOS>MOLECULE
-decan_2_one
+decan-2-one
    31    30     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.6636   -1.1483    1.6815 C.2       1 MOL         0.5590
-      2 C2          0.9959   -0.4530    0.3868 C.3       1 MOL        -0.2005
-      3 C3         -4.1309   -8.5706    6.5798 C.3       1 MOL        -0.0898
-      4 C4         -0.2780   -2.3353    1.5799 C.3       1 MOL        -0.1786
-      5 C5         -3.8502   -7.9281    5.2309 C.3       1 MOL        -0.0774
-      6 C6         -0.5314   -2.9989    2.9315 C.3       1 MOL        -0.0704
-      7 C7         -2.8781   -6.7557    5.3603 C.3       1 MOL        -0.0774
-      8 C8         -1.4511   -4.2125    2.7917 C.3       1 MOL        -0.0796
-      9 C9         -2.6247   -6.0911    4.0061 C.3       1 MOL        -0.0762
-     10 C10        -1.6781   -4.8972    4.1406 C.3       1 MOL        -0.0751
-     11 O1          1.1364   -0.7603    2.7486 O.2       1 MOL        -0.5286
-     12 H1          1.4700   -1.1604   -0.2980 H         1 MOL         0.0618
-     13 H2          0.0820   -0.0516   -0.0574 H         1 MOL         0.0618
-     14 H3          1.6885    0.3715    0.5774 H         1 MOL         0.0618
-     15 H4         -3.2104   -8.9560    7.0299 H         1 MOL         0.0317
-     16 H5         -4.8280   -9.4063    6.4637 H         1 MOL         0.0317
-     17 H6         -4.5767   -7.8499    7.2727 H         1 MOL         0.0317
-     18 H7         -1.2234   -1.9793    1.1558 H         1 MOL         0.0628
-     19 H8          0.1659   -3.0583    0.8865 H         1 MOL         0.0628
-     20 H9         -4.7943   -7.5827    4.7937 H         1 MOL         0.0368
-     21 H10        -3.4353   -8.6828    4.5526 H         1 MOL         0.0368
-     22 H11        -0.9799   -2.2728    3.6209 H         1 MOL         0.0488
-     23 H12         0.4231   -3.3078    3.3756 H         1 MOL         0.0488
-     24 H13        -1.9284   -7.1103    5.7791 H         1 MOL         0.0391
-     25 H14        -3.2847   -6.0170    6.0619 H         1 MOL         0.0391
-     26 H15        -2.4146   -3.8968    2.3733 H         1 MOL         0.0429
-     27 H16        -1.0109   -4.9278    2.0863 H         1 MOL         0.0429
-     28 H17        -2.1954   -6.8239    3.3119 H         1 MOL         0.0385
-     29 H18        -3.5773   -5.7580    3.5764 H         1 MOL         0.0385
-     30 H19        -0.7171   -5.2344    4.5477 H         1 MOL         0.0381
-     31 H20        -2.0959   -4.1756    4.8532 H         1 MOL         0.0381
+      1 C1          0.6636   -1.1483    1.6814 C.2       1 MOL         0.5617
+      2 C2          0.9959   -0.4530    0.3868 C.3       1 MOL        -0.2020
+      3 C3         -4.1309   -8.5706    6.5798 C.3       1 MOL        -0.0921
+      4 C4         -0.2780   -2.3353    1.5799 C.3       1 MOL        -0.1783
+      5 C5         -3.8502   -7.9281    5.2309 C.3       1 MOL        -0.0796
+      6 C6         -0.5314   -2.9989    2.9315 C.3       1 MOL        -0.0740
+      7 C7         -2.8781   -6.7557    5.3603 C.3       1 MOL        -0.0783
+      8 C8         -1.4511   -4.2125    2.7917 C.3       1 MOL        -0.0767
+      9 C9         -2.6247   -6.0911    4.0061 C.3       1 MOL        -0.0774
+     10 C10        -1.6781   -4.8972    4.1406 C.3       1 MOL        -0.0777
+     11 O1          1.1364   -0.7603    2.7486 O.2       1 MOL        -0.5339
+     12 H1          0.2714    0.3439    0.2022 H         1 MOL         0.0632
+     13 H2          2.0059   -0.0401    0.4425 H         1 MOL         0.0632
+     14 H3          0.9511   -1.1686   -0.4389 H         1 MOL         0.0632
+     15 H4         -3.2061   -8.9273    7.0445 H         1 MOL         0.0328
+     16 H5         -4.8025   -9.4263    6.4595 H         1 MOL         0.0328
+     17 H6         -4.6062   -7.8589    7.2623 H         1 MOL         0.0328
+     18 H7         -1.2234   -1.9793    1.1558 H         1 MOL         0.0625
+     19 H8          0.1659   -3.0583    0.8865 H         1 MOL         0.0625
+     20 H9         -4.7943   -7.5827    4.7937 H         1 MOL         0.0374
+     21 H10        -3.4353   -8.6828    4.5526 H         1 MOL         0.0374
+     22 H11        -0.9799   -2.2728    3.6209 H         1 MOL         0.0540
+     23 H12         0.4231   -3.3078    3.3756 H         1 MOL         0.0540
+     24 H13        -1.9284   -7.1103    5.7791 H         1 MOL         0.0396
+     25 H14        -3.2847   -6.0170    6.0619 H         1 MOL         0.0396
+     26 H15        -2.4146   -3.8968    2.3733 H         1 MOL         0.0369
+     27 H16        -1.0109   -4.9278    2.0863 H         1 MOL         0.0369
+     28 H17        -2.1954   -6.8239    3.3119 H         1 MOL         0.0381
+     29 H18        -3.5773   -5.7580    3.5764 H         1 MOL         0.0381
+     30 H19        -0.7171   -5.2344    4.5477 H         1 MOL         0.0417
+     31 H20        -2.0959   -4.1756    4.8532 H         1 MOL         0.0417
 @<TRIPOS>BOND
      1    1    2 1
      2    1    4 1
diff --git a/tripos_mol2/mobley_9624458.mol2 b/tripos_mol2/mobley_9624458.mol2
new file mode 100644
index 00000000..47d5932f
--- /dev/null
+++ b/tripos_mol2/mobley_9624458.mol2
@@ -0,0 +1,29 @@
+@<TRIPOS>MOLECULE
+1,3-dichloropropane
+   11    10     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.1595   -0.1129    0.6213 C.3       1 MOL        -0.1061
+      2 C2          0.9879    0.8165    0.2315 C.3       1 MOL         0.0347
+      3 C3         -0.9083   -0.7601   -0.5415 C.3       1 MOL         0.0347
+      4 Cl1         0.4298    2.1969   -0.7409 Cl        1 MOL        -0.1851
+      5 Cl2         0.1517   -1.7926   -1.5281 Cl        1 MOL        -0.1851
+      6 H1          0.2397   -0.9015    1.2716 H         1 MOL         0.0716
+      7 H2         -0.8815    0.4470    1.2291 H         1 MOL         0.0716
+      8 H3          1.4557    1.2259    1.1323 H         1 MOL         0.0659
+      9 H4          1.7619    0.2945   -0.3378 H         1 MOL         0.0659
+     10 H5         -1.3622   -0.0153   -1.2010 H         1 MOL         0.0659
+     11 H6         -1.7105   -1.3975   -0.1564 H         1 MOL         0.0659
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 1
+     3    2    4 1
+     4    3    5 1
+     5    1    6 1
+     6    1    7 1
+     7    2    8 1
+     8    2    9 1
+     9    3   10 1
+    10    3   11 1
diff --git a/mol2files_sybyl/mobley_9626434.mol2 b/tripos_mol2/mobley_9626434.mol2
similarity index 69%
rename from mol2files_sybyl/mobley_9626434.mol2
rename to tripos_mol2/mobley_9626434.mol2
index 17ab5ddb..f77e1bba 100644
--- a/mol2files_sybyl/mobley_9626434.mol2
+++ b/tripos_mol2/mobley_9626434.mol2
@@ -1,26 +1,26 @@
 @<TRIPOS>MOLECULE
-2_ethoxyethanol
+2-ethoxyethanol
    16    15     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -5.6567    0.8147    0.2998 C.3       1 MOL        -0.1100
-      2 C2         -4.4874   -0.0068   -0.1997 C.3       1 MOL         0.1322
-      3 C3         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1265
-      4 C4         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1035
-      5 O1         -0.8015    1.7855   -0.0410 O.3       1 MOL        -0.6026
-      6 O2         -3.2827    0.5410    0.3172 O.3       1 MOL        -0.4314
-      7 H1         -6.6024    0.4193   -0.0812 H         1 MOL         0.0435
-      8 H2         -5.6888    0.8149    1.3943 H         1 MOL         0.0435
-      9 H3         -5.5576    1.8586   -0.0159 H         1 MOL         0.0435
-     10 H4         -4.4432    0.0134   -1.2927 H         1 MOL         0.0352
-     11 H5         -4.5756   -1.0442    0.1364 H         1 MOL         0.0352
-     12 H6          0.0040   -0.0891    0.1246 H         1 MOL         0.0438
-     13 H7         -0.9377    0.4835    1.5341 H         1 MOL         0.0438
-     14 H8         -2.2509   -1.2251    0.2298 H         1 MOL         0.0420
-     15 H9         -2.1275   -0.1762   -1.2145 H         1 MOL         0.0420
-     16 H10         0.0053    1.8329   -0.5783 H         1 MOL         0.4093
+      1 C1         -5.6567    0.8147    0.2998 C.3       1 MOL        -0.0971
+      2 C2         -4.4874   -0.0068   -0.1997 C.3       1 MOL         0.1309
+      3 C3         -0.8936    0.4506    0.4416 C.3       1 MOL         0.1285
+      4 C4         -2.1461   -0.1936   -0.1209 C.3       1 MOL         0.1261
+      5 O1         -0.8015    1.7855   -0.0410 O.3       1 MOL        -0.6045
+      6 O2         -3.2827    0.5410    0.3172 O.3       1 MOL        -0.4254
+      7 H1         -5.7066    0.7987    1.3921 H         1 MOL         0.0453
+      8 H2         -5.5696    1.8536   -0.0350 H         1 MOL         0.0453
+      9 H3         -6.5992    0.4287   -0.1026 H         1 MOL         0.0453
+     10 H4         -4.4432    0.0134   -1.2927 H         1 MOL         0.0248
+     11 H5         -4.5756   -1.0442    0.1364 H         1 MOL         0.0248
+     12 H6          0.0040   -0.0891    0.1246 H         1 MOL         0.0358
+     13 H7         -0.9377    0.4835    1.5341 H         1 MOL         0.0358
+     14 H8         -2.2509   -1.2251    0.2298 H         1 MOL         0.0402
+     15 H9         -2.1275   -0.1762   -1.2145 H         1 MOL         0.0402
+     16 H10         0.0079    2.1639    0.3380 H         1 MOL         0.4044
 @<TRIPOS>BOND
      1    1    2 1
      2    2    6 1
diff --git a/tripos_mol2/mobley_9653690.mol2 b/tripos_mol2/mobley_9653690.mol2
new file mode 100644
index 00000000..12c0de3e
--- /dev/null
+++ b/tripos_mol2/mobley_9653690.mol2
@@ -0,0 +1,62 @@
+@<TRIPOS>MOLECULE
+(1S,5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-ol
+   27    27     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -2.8633   -2.4847    1.8507 C.2       1 MOL        -0.1543
+      2 C2         -2.7245   -3.8104    1.6754 C.2       1 MOL        -0.1073
+      3 C3          0.3928   -0.5358   -1.2148 C.2       1 MOL        -0.2243
+      4 C4          0.1867   -1.0688   -0.0014 C.2       1 MOL        -0.1085
+      5 C5         -1.9054   -1.4631    1.3105 C.3       1 MOL        -0.0428
+      6 C6         -0.3992   -3.3941    0.7230 C.3       1 MOL        -0.1041
+      7 C7         -1.5407   -4.3966    0.9428 C.3       1 MOL         0.1806
+      8 C8         -0.9333   -2.0298    0.2626 C.3       1 MOL        -0.0277
+      9 C9         -3.7292   -4.7832    2.2230 C.3       1 MOL        -0.0556
+     10 C10         1.0634   -0.7370    1.1697 C.3       1 MOL        -0.0646
+     11 O1         -1.9671   -4.8759   -0.3325 O.3       1 MOL        -0.5932
+     12 H1         -3.7153   -2.1002    2.4055 H         1 MOL         0.1247
+     13 H2          1.2063    0.1588   -1.3956 H         1 MOL         0.1130
+     14 H3         -0.2472   -0.7819   -2.0557 H         1 MOL         0.1130
+     15 H4         -2.4808   -0.6449    0.8593 H         1 MOL         0.0518
+     16 H5         -1.3562   -1.0325    2.1579 H         1 MOL         0.0518
+     17 H6          0.1596   -3.2711    1.6609 H         1 MOL         0.0480
+     18 H7          0.3027   -3.7893   -0.0224 H         1 MOL         0.0480
+     19 H8         -1.1429   -5.2522    1.5002 H         1 MOL         0.0340
+     20 H9         -1.4750   -2.1665   -0.6828 H         1 MOL         0.0655
+     21 H10        -4.5047   -4.9577    1.4814 H         1 MOL         0.0430
+     22 H11        -4.1733   -4.3742    3.1275 H         1 MOL         0.0430
+     23 H12        -3.2324   -5.7208    2.4606 H         1 MOL         0.0430
+     24 H13         0.6680    0.1318    1.7060 H         1 MOL         0.0420
+     25 H14         1.1071   -1.5833    1.8629 H         1 MOL         0.0420
+     26 H15         2.0887   -0.5024    0.8644 H         1 MOL         0.0420
+     27 H16        -1.1806   -5.2413   -0.7655 H         1 MOL         0.3969
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    5 1
+     3    2    7 1
+     4    2    9 1
+     5    3    4 2
+     6    4    8 1
+     7    4   10 1
+     8    5    8 1
+     9    6    7 1
+    10    6    8 1
+    11    7   11 1
+    12    1   12 1
+    13    3   13 1
+    14    3   14 1
+    15    5   15 1
+    16    5   16 1
+    17    6   17 1
+    18    6   18 1
+    19    7   19 1
+    20    8   20 1
+    21    9   21 1
+    22    9   22 1
+    23    9   23 1
+    24   10   24 1
+    25   10   25 1
+    26   10   26 1
+    27   11   27 1
diff --git a/tripos_mol2/mobley_967099.mol2 b/tripos_mol2/mobley_967099.mol2
new file mode 100644
index 00000000..aee9cefb
--- /dev/null
+++ b/tripos_mol2/mobley_967099.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+2-nitropropane
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5137   -0.3855    0.8876 C.3       1 MOL        -0.1145
+      2 C2          1.0239    0.8723    2.4396 C.3       1 MOL        -0.1145
+      3 C3          0.4302   -0.4776    2.0742 C.3       1 MOL        -0.0459
+      4 N1          1.5275   -1.3832    1.7191 N.pl3     1 MOL         0.2192
+      5 O1          1.6800   -2.4140    2.4029 O.3       1 MOL        -0.2121
+      6 O2          2.2370   -1.0802    0.7401 O.2       1 MOL        -0.2121
+      7 H1         -0.0066    0.0382    0.0151 H         1 MOL         0.0634
+      8 H2         -0.9042   -1.3715    0.6129 H         1 MOL         0.0634
+      9 H3         -1.3720    0.2514    1.1271 H         1 MOL         0.0634
+     10 H4          1.5493    1.3064    1.5822 H         1 MOL         0.0634
+     11 H5          1.7371    0.7762    3.2644 H         1 MOL         0.0634
+     12 H6          0.2446    1.5815    2.7394 H         1 MOL         0.0634
+     13 H7         -0.0924   -0.9028    2.9373 H         1 MOL         0.0996
+@<TRIPOS>BOND
+     1    1    3 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    4    6 2
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
diff --git a/tripos_mol2/mobley_9671033.mol2 b/tripos_mol2/mobley_9671033.mol2
new file mode 100644
index 00000000..62988721
--- /dev/null
+++ b/tripos_mol2/mobley_9671033.mol2
@@ -0,0 +1,33 @@
+@<TRIPOS>MOLECULE
+1-nitropropane
+   13    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.0421    0.0282   -0.3332 C.3       1 MOL        -0.0943
+      2 C2          1.4375    1.4520   -0.6967 C.3       1 MOL        -0.0948
+      3 C3          2.8929    1.5602   -1.1253 C.3       1 MOL        -0.0762
+      4 N1          3.2102    2.9560   -1.4296 N.pl3     1 MOL         0.2290
+      5 O1          3.6401    3.6763   -0.5058 O.3       1 MOL        -0.2102
+      6 O2          3.0507    3.3485   -2.6033 O.2       1 MOL        -0.2102
+      7 H1          1.1927   -0.6488   -1.1802 H         1 MOL         0.0448
+      8 H2          1.6530   -0.3313    0.5007 H         1 MOL         0.0448
+      9 H3         -0.0079   -0.0285   -0.0297 H         1 MOL         0.0448
+     10 H4          1.2731    2.0973    0.1737 H         1 MOL         0.0666
+     11 H5          0.7834    1.8130   -1.4987 H         1 MOL         0.0666
+     12 H6          3.5554    1.2328   -0.3185 H         1 MOL         0.0945
+     13 H7          3.0995    0.9530   -2.0119 H         1 MOL         0.0945
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    4    6 2
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    3   12 1
+    12    3   13 1
diff --git a/tripos_mol2/mobley_9705941.mol2 b/tripos_mol2/mobley_9705941.mol2
new file mode 100644
index 00000000..169581d8
--- /dev/null
+++ b/tripos_mol2/mobley_9705941.mol2
@@ -0,0 +1,32 @@
+@<TRIPOS>MOLECULE
+2-methylthiophene
+   12    12     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.2528    0.8087   -2.0577 C.2       1 MOL        -0.1532
+      2 C2         -0.4682   -0.0882   -0.9718 C.2       1 MOL        -0.1593
+      3 C3         -0.9783    0.4538   -3.1737 C.2       1 MOL        -0.1692
+      4 C4         -1.3504   -1.0945   -1.2990 C.2       1 MOL        -0.1001
+      5 C5         -1.8295   -2.2094   -0.4535 C.3       1 MOL        -0.0241
+      6 S1         -1.9146   -0.9556   -2.9098 S.3       1 MOL        -0.0063
+      7 H1          0.4002    1.6709   -2.0228 H         1 MOL         0.1512
+      8 H2          0.0016    0.0052   -0.0008 H         1 MOL         0.1523
+      9 H3         -1.0031    0.9544   -4.1313 H         1 MOL         0.1690
+     10 H4         -2.7408   -1.9248    0.0953 H         1 MOL         0.0466
+     11 H5         -2.0609   -3.1071   -1.0498 H         1 MOL         0.0466
+     12 H6         -1.0726   -2.5187    0.2860 H         1 MOL         0.0466
+@<TRIPOS>BOND
+     1    1    2 1
+     2    1    3 2
+     3    2    4 2
+     4    3    6 1
+     5    4    5 1
+     6    4    6 1
+     7    1    7 1
+     8    2    8 1
+     9    3    9 1
+    10    5   10 1
+    11    5   11 1
+    12    5   12 1
diff --git a/mol2files_sybyl/mobley_9717937.mol2 b/tripos_mol2/mobley_9717937.mol2
old mode 100755
new mode 100644
similarity index 87%
rename from mol2files_sybyl/mobley_9717937.mol2
rename to tripos_mol2/mobley_9717937.mol2
index fa6903da..7e6d07c6
--- a/mol2files_sybyl/mobley_9717937.mol2
+++ b/tripos_mol2/mobley_9717937.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1248
-      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1323
-      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1319
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1254
+      2 C2          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1320
+      3 C3          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1320
       4 C4          1.0761   -2.2471    6.1370 C.ar      1 MOL        -0.1320
-      5 C5          1.6254   -1.2210    6.9058 C.ar      1 MOL        -0.1201
-      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1081
-      7 C7          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1077
-      8 C8          1.1409   -2.1869    4.7449 C.ar      1 MOL        -0.1101
+      5 C5          1.6254   -1.2210    6.9058 C.ar      1 MOL        -0.1208
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.1080
+      7 C7          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1080
+      8 C8          1.1409   -2.1869    4.7449 C.ar      1 MOL        -0.1091
       9 C9          2.2394   -0.1347    6.2825 C.ar      1 MOL        -0.1282
-     10 C10         1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0482
-     11 C11         1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0348
-     12 C12         2.3042   -0.0744    4.8904 C.ar      1 MOL         0.0298
-     13 Cl1         3.0771    1.2958    4.1717 Cl        1 MOL        -0.0864
-     14 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1304
-     15 H2         -0.0009   -0.0015    0.0001 H         1 MOL         0.1325
-     16 H3          3.7605   -2.0787    0.0844 H         1 MOL         0.1332
-     17 H4          0.5981   -3.0929    6.6225 H         1 MOL         0.1364
-     18 H5          1.5749   -1.2681    7.9897 H         1 MOL         0.1368
-     19 H6         -0.0840   -0.0332    2.4655 H         1 MOL         0.1383
-     20 H7          3.6927   -2.1196    2.5504 H         1 MOL         0.1377
-     21 H8          0.7073   -2.9959    4.1616 H         1 MOL         0.1427
-     22 H9          2.6623    0.6562    6.8969 H         1 MOL         0.1469
+     10 C10         1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0485
+     11 C11         1.7549   -1.1005    4.1216 C.ar      1 MOL        -0.0360
+     12 C12         2.3042   -0.0744    4.8904 C.ar      1 MOL         0.0290
+     13 Cl1         3.0771    1.2958    4.1717 Cl        1 MOL        -0.0854
+     14 H1          1.9174   -1.0212   -1.1979 H         1 MOL         0.1302
+     15 H2         -0.0009   -0.0015    0.0001 H         1 MOL         0.1329
+     16 H3          3.7605   -2.0787    0.0844 H         1 MOL         0.1329
+     17 H4          0.5981   -3.0929    6.6225 H         1 MOL         0.1362
+     18 H5          1.5749   -1.2681    7.9897 H         1 MOL         0.1366
+     19 H6         -0.0840   -0.0332    2.4655 H         1 MOL         0.1385
+     20 H7          3.6927   -2.1196    2.5504 H         1 MOL         0.1385
+     21 H8          0.7073   -2.9959    4.1616 H         1 MOL         0.1433
+     22 H9          2.6623    0.6562    6.8969 H         1 MOL         0.1474
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    3 ar
diff --git a/tripos_mol2/mobley_9729792.mol2 b/tripos_mol2/mobley_9729792.mol2
new file mode 100644
index 00000000..6e89054c
--- /dev/null
+++ b/tripos_mol2/mobley_9729792.mol2
@@ -0,0 +1,38 @@
+@<TRIPOS>MOLECULE
+cyclohepta-1,3,5-triene
+   15    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.1968   -1.5424   -0.3979 C.2       1 MOL        -0.1203
+      2 C2         -1.0780   -1.1503   -0.3015 C.2       1 MOL        -0.1203
+      3 C3          1.3866   -0.8058   -0.0661 C.2       1 MOL        -0.1348
+      4 C4         -1.5934    0.1110    0.1591 C.2       1 MOL        -0.1348
+      5 C5          1.5232    0.5100    0.1360 C.2       1 MOL        -0.1413
+      6 C6         -0.9416    1.2684    0.3222 C.2       1 MOL        -0.1413
+      7 C7          0.5063    1.6092    0.1483 C.3       1 MOL        -0.0114
+      8 H1          0.3839   -2.5519   -0.7607 H         1 MOL         0.1193
+      9 H2         -1.8454   -1.8660   -0.5924 H         1 MOL         0.1193
+     10 H3          2.2892   -1.4140   -0.0279 H         1 MOL         0.1191
+     11 H4         -2.6660    0.1105    0.3468 H         1 MOL         0.1191
+     12 H5          2.5404    0.8570    0.3215 H         1 MOL         0.1147
+     13 H6         -1.5537    2.1169    0.6303 H         1 MOL         0.1147
+     14 H7          0.7720    2.2668    0.9870 H         1 MOL         0.0489
+     15 H8          0.6229    2.2111   -0.7605 H         1 MOL         0.0489
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    3    5 2
+     5    4    6 2
+     6    5    7 1
+     7    6    7 1
+     8    1    8 1
+     9    2    9 1
+    10    3   10 1
+    11    4   11 1
+    12    5   12 1
+    13    6   13 1
+    14    7   14 1
+    15    7   15 1
diff --git a/tripos_mol2/mobley_9733743.mol2 b/tripos_mol2/mobley_9733743.mol2
new file mode 100644
index 00000000..9f875d14
--- /dev/null
+++ b/tripos_mol2/mobley_9733743.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+butan-1-amine
+   16    15     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.5555    0.9360   -0.1153 C.3       1 MOL        -0.0931
+      2 C2         -1.0392    1.4313    1.2387 C.3       1 MOL        -0.0793
+      3 C3         -1.8134    2.7450    1.1091 C.3       1 MOL        -0.0835
+      4 C4         -2.3629    3.2356    2.4445 C.3       1 MOL         0.1593
+      5 N1         -3.1108    4.4553    2.3147 N.3       1 MOL        -0.9164
+      6 H1          0.0878    1.6790   -0.5976 H         1 MOL         0.0334
+      7 H2          0.0207    0.0129    0.0026 H         1 MOL         0.0334
+      8 H3         -1.3989    0.7271   -0.7812 H         1 MOL         0.0334
+      9 H4         -1.6789    0.6659    1.6933 H         1 MOL         0.0391
+     10 H5         -0.1737    1.5646    1.8974 H         1 MOL         0.0391
+     11 H6         -1.1638    3.5127    0.6707 H         1 MOL         0.0468
+     12 H7         -2.6533    2.6000    0.4188 H         1 MOL         0.0468
+     13 H8         -1.5580    3.4105    3.1654 H         1 MOL         0.0227
+     14 H9         -3.0418    2.4880    2.8669 H         1 MOL         0.0227
+     15 H10        -2.7787    5.1727    1.6889 H         1 MOL         0.3480
+     16 H11        -3.8317    4.6651    2.9878 H         1 MOL         0.3480
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    3    4 1
+     4    4    5 1
+     5    1    6 1
+     6    1    7 1
+     7    1    8 1
+     8    2    9 1
+     9    2   10 1
+    10    3   11 1
+    11    3   12 1
+    12    4   13 1
+    13    4   14 1
+    14    5   15 1
+    15    5   16 1
diff --git a/tripos_mol2/mobley_9740891.mol2 b/tripos_mol2/mobley_9740891.mol2
new file mode 100644
index 00000000..375a8c95
--- /dev/null
+++ b/tripos_mol2/mobley_9740891.mol2
@@ -0,0 +1,34 @@
+@<TRIPOS>MOLECULE
+2,6-dichlorobenzonitrile
+   13    13     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.7565   -1.0993    4.1111 C.1       1 MOL         0.2321
+      2 C2          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.0921
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1317
+      4 C4          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.1317
+      5 C5          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.0046
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL         0.0548
+      7 C7          2.8783   -1.6520    2.0022 C.ar      1 MOL         0.0548
+      8 N1          1.7216   -1.1161    5.2710 N.1       1 MOL        -0.3326
+      9 Cl1        -0.6017    0.2437    2.7306 Cl        1 MOL        -0.0569
+     10 Cl2         4.1943   -2.4046    2.8378 Cl        1 MOL        -0.0569
+     11 H1          1.9182   -1.0205   -1.1977 H         1 MOL         0.1488
+     12 H2          0.0082   -0.0037   -0.0166 H         1 MOL         0.1580
+     13 H3          3.7541   -2.0724    0.0668 H         1 MOL         0.1580
+@<TRIPOS>BOND
+     1    1    5 1
+     2    1    8 3
+     3    2    3 ar
+     4    2    4 ar
+     5    3    6 ar
+     6    4    7 ar
+     7    5    6 ar
+     8    5    7 ar
+     9    6    9 1
+    10    7   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
diff --git a/tripos_mol2/mobley_9741965.mol2 b/tripos_mol2/mobley_9741965.mol2
new file mode 100644
index 00000000..f972e172
--- /dev/null
+++ b/tripos_mol2/mobley_9741965.mol2
@@ -0,0 +1,47 @@
+@<TRIPOS>MOLECULE
+(3S)-1,3-bis[(dioxidoamino)oxy]butane
+   20    19     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.3872    0.7577   -0.5495 C.3       1 MOL        -0.1151
+      2 C2          1.4087   -0.7635   -2.2846 C.3       1 MOL        -0.1600
+      3 C3          1.5600   -1.0781   -3.7687 C.3       1 MOL         0.3284
+      4 C4          0.5699    0.4916   -2.0374 C.3       1 MOL         0.3089
+      5 N1          2.5394   -2.6495   -5.2625 N.3       1 MOL        -0.0085
+      6 N2         -1.3553    1.5880   -2.9044 N.3       1 MOL         0.0006
+      7 O1          3.2120   -3.6759   -5.3697 O.3       1 MOL        -0.4856
+      8 O2          2.0401   -1.9427   -6.1412 O.3       1 MOL        -0.4856
+      9 O3         -2.4639    1.4493   -3.4229 O.3       1 MOL        -0.4903
+     10 O4         -0.7550    2.6213   -2.5993 O.3       1 MOL        -0.4903
+     11 O5          2.3347   -2.2614   -3.9093 O.3       1 MOL        -0.8994
+     12 O6         -0.7144    0.3479   -2.6377 O.3       1 MOL        -0.9047
+     13 H1         -0.0935   -0.0891   -0.0503 H         1 MOL        -0.0342
+     14 H2         -0.2196    1.6542   -0.3814 H         1 MOL        -0.0342
+     15 H3          1.3564    0.9402   -0.0731 H         1 MOL        -0.0342
+     16 H4          2.4032   -0.6500   -1.8355 H         1 MOL        -0.0337
+     17 H5          0.9485   -1.6308   -1.7934 H         1 MOL        -0.0337
+     18 H6          0.5865   -1.2453   -4.2398 H         1 MOL        -0.1591
+     19 H7          2.0731   -0.2632   -4.2891 H         1 MOL        -0.1591
+     20 H8          1.0526    1.3593   -2.5002 H         1 MOL        -0.1102
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    3 1
+     3    2    4 1
+     4    3   11 1
+     5    4   12 1
+     6    5    7 1
+     7    5    8 1
+     8    5   11 1
+     9    6    9 1
+    10    6   10 1
+    11    6   12 1
+    12    1   13 1
+    13    1   14 1
+    14    1   15 1
+    15    2   16 1
+    16    2   17 1
+    17    3   18 1
+    18    3   19 1
+    19    4   20 1
diff --git a/tripos_mol2/mobley_9794857.mol2 b/tripos_mol2/mobley_9794857.mol2
new file mode 100644
index 00000000..bbd6b1c2
--- /dev/null
+++ b/tripos_mol2/mobley_9794857.mol2
@@ -0,0 +1,43 @@
+@<TRIPOS>MOLECULE
+2-methoxy-2-methyl-propane
+   18    17     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.4645   -0.0646    0.9894 C.3       1 MOL        -0.1074
+      2 C2          1.6273    0.6910    2.1567 C.3       1 MOL        -0.1074
+      3 C3          1.2036   -1.7604    1.8118 C.3       1 MOL        -0.1074
+      4 C4         -1.1266   -1.4328    3.3392 C.3       1 MOL         0.1164
+      5 C5          0.5609   -0.3988    2.0719 C.3       1 MOL         0.1468
+      6 O1         -0.1082   -0.4451    3.3327 O.3       1 MOL        -0.4196
+      7 H1         -1.2317   -0.8445    0.9253 H         1 MOL         0.0428
+      8 H2         -0.9578    0.8935    1.1830 H         1 MOL         0.0428
+      9 H3          0.0103   -0.0162    0.0027 H         1 MOL         0.0428
+     10 H4          2.3651    0.4554    2.9322 H         1 MOL         0.0428
+     11 H5          1.1816    1.6524    2.4367 H         1 MOL         0.0428
+     12 H6          2.1531    0.8168    1.2047 H         1 MOL         0.0428
+     13 H7          1.9391   -2.0003    2.5882 H         1 MOL         0.0428
+     14 H8          0.4566   -2.5604    1.7845 H         1 MOL         0.0428
+     15 H9          1.7476   -1.7592    0.8603 H         1 MOL         0.0428
+     16 H10        -1.6185   -1.4436    4.3149 H         1 MOL         0.0311
+     17 H11        -0.6875   -2.4115    3.1298 H         1 MOL         0.0311
+     18 H12        -1.8603   -1.1919    2.5664 H         1 MOL         0.0311
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    5 1
+     3    3    5 1
+     4    4    6 1
+     5    5    6 1
+     6    1    7 1
+     7    1    8 1
+     8    1    9 1
+     9    2   10 1
+    10    2   11 1
+    11    2   12 1
+    12    3   13 1
+    13    3   14 1
+    14    3   15 1
+    15    4   16 1
+    16    4   17 1
+    17    4   18 1
diff --git a/mol2files_sybyl/mobley_9821936.mol2 b/tripos_mol2/mobley_9821936.mol2
old mode 100755
new mode 100644
similarity index 87%
rename from mol2files_sybyl/mobley_9821936.mol2
rename to tripos_mol2/mobley_9821936.mol2
index df0bd951..3b481d0f
--- a/mol2files_sybyl/mobley_9821936.mol2
+++ b/tripos_mol2/mobley_9821936.mol2
@@ -5,28 +5,28 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0785
-      2 C2         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0790
-      3 C3         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0793
-      4 C4         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0791
-      5 C5         -3.1487    0.4152    1.2196 C.ar      1 MOL         0.0319
+      1 C1         -3.5799   -0.9097    1.1626 C.ar      1 MOL         0.0793
+      2 C2         -2.7266   -1.9051    0.6889 C.ar      1 MOL         0.0794
+      3 C3         -5.2389   -2.4982    1.5123 C.ar      1 MOL         0.0794
+      4 C4         -4.3856   -3.4936    1.0385 C.ar      1 MOL         0.0794
+      5 C5         -3.1487    0.4152    1.2196 C.ar      1 MOL         0.0321
       6 C6         -1.4367   -1.5819    0.2693 C.ar      1 MOL         0.0321
-      7 C7         -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0324
-      8 C8         -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0324
-      9 C9         -1.8584    0.7400    0.8000 C.ar      1 MOL         0.0229
-     10 C10        -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0228
-     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0225
-     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0224
-     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.1874
-     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.1873
-     15 Cl1        -4.2410    1.6281    1.8158 Cl        1 MOL        -0.0155
-     16 Cl2        -0.4028   -2.8502   -0.3162 Cl        1 MOL        -0.0159
-     17 Cl3        -7.5636   -1.5529    2.5161 Cl        1 MOL        -0.0140
-     18 Cl4        -3.7244   -6.0317    0.3851 Cl        1 MOL        -0.0140
-     19 Cl5        -1.3195    2.3954    0.8706 Cl        1 MOL        -0.0250
-     20 Cl6         0.6077    0.1472   -0.1988 Cl        1 MOL        -0.0253
-     21 Cl7        -8.5732   -4.5507    2.3999 Cl        1 MOL        -0.0255
-     22 Cl8        -6.6460   -6.7986    1.3301 Cl        1 MOL        -0.0254
+      7 C7         -6.5287   -2.8214    1.9320 C.ar      1 MOL         0.0321
+      8 C8         -4.8168   -4.8184    0.9815 C.ar      1 MOL         0.0321
+      9 C9         -1.8584    0.7400    0.8000 C.ar      1 MOL         0.0220
+     10 C10        -1.0039   -0.2568    0.3257 C.ar      1 MOL         0.0220
+     11 C11        -6.9616   -4.1465    1.8755 C.ar      1 MOL         0.0220
+     12 C12        -6.1071   -5.1433    1.4010 C.ar      1 MOL         0.0220
+     13 O1         -4.8561   -1.1828    1.5855 O.3       1 MOL        -0.1889
+     14 O2         -3.1093   -3.2205    0.6157 O.3       1 MOL        -0.1889
+     15 Cl1        -4.2410    1.6281    1.8158 Cl        1 MOL        -0.0142
+     16 Cl2        -0.4028   -2.8502   -0.3162 Cl        1 MOL        -0.0142
+     17 Cl3        -7.5636   -1.5529    2.5161 Cl        1 MOL        -0.0142
+     18 Cl4        -3.7244   -6.0317    0.3851 Cl        1 MOL        -0.0142
+     19 Cl5        -1.3195    2.3954    0.8706 Cl        1 MOL        -0.0249
+     20 Cl6         0.6077    0.1472   -0.1988 Cl        1 MOL        -0.0249
+     21 Cl7        -8.5732   -4.5507    2.3999 Cl        1 MOL        -0.0249
+     22 Cl8        -6.6460   -6.7986    1.3301 Cl        1 MOL        -0.0249
 @<TRIPOS>BOND
      1    1    2 ar
      2    1    5 ar
diff --git a/mol2files_sybyl/mobley_9838013.mol2 b/tripos_mol2/mobley_9838013.mol2
similarity index 50%
rename from mol2files_sybyl/mobley_9838013.mol2
rename to tripos_mol2/mobley_9838013.mol2
index ca421f30..f2b31ec0 100644
--- a/mol2files_sybyl/mobley_9838013.mol2
+++ b/tripos_mol2/mobley_9838013.mol2
@@ -1,28 +1,28 @@
 @<TRIPOS>MOLECULE
-2_methylbutan_2_ol
+2-methylbutan-2-ol
    18    17     0     0     0
 SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1         -0.6454    0.3354    0.8029 C.3       1 MOL        -0.0889
-      2 C2         -2.1689   -0.4444   -1.7717 C.3       1 MOL        -0.1201
-      3 C3         -4.0814    0.9472   -0.9518 C.3       1 MOL        -0.1201
-      4 C4         -1.8896    1.0450    0.2809 C.3       1 MOL        -0.0638
-      5 C5         -2.8429    0.1483   -0.5334 C.3       1 MOL         0.1499
-      6 O1         -3.2783   -0.9433    0.2800 O.3       1 MOL        -0.6029
-      7 H1         -0.0640    1.0174    1.4322 H         1 MOL         0.0356
-      8 H2          0.0034    0.0104   -0.0154 H         1 MOL         0.0356
-      9 H3         -0.9067   -0.5378    1.4083 H         1 MOL         0.0356
-     10 H4         -1.7578    0.3365   -2.4194 H         1 MOL         0.0408
-     11 H5         -1.3642   -1.1352   -1.4985 H         1 MOL         0.0408
-     12 H6         -2.8836   -1.0357   -2.3565 H         1 MOL         0.0408
-     13 H7         -3.8184    1.7856   -1.6050 H         1 MOL         0.0408
-     14 H8         -4.7993    0.3077   -1.4779 H         1 MOL         0.0408
-     15 H9         -4.6069    1.3427   -0.0750 H         1 MOL         0.0408
-     16 H10        -1.5798    1.9073   -0.3223 H         1 MOL         0.0479
-     17 H11        -2.4272    1.4407    1.1525 H         1 MOL         0.0479
-     18 H12        -4.2433   -0.9735    0.2012 H         1 MOL         0.3985
+      1 C1         -0.6454    0.3354    0.8029 C.3       1 MOL        -0.0891
+      2 C2         -2.1689   -0.4444   -1.7717 C.3       1 MOL        -0.1234
+      3 C3         -4.0814    0.9472   -0.9518 C.3       1 MOL        -0.1234
+      4 C4         -1.8896    1.0450    0.2809 C.3       1 MOL        -0.0640
+      5 C5         -2.8429    0.1483   -0.5334 C.3       1 MOL         0.1501
+      6 O1         -3.2783   -0.9433    0.2800 O.3       1 MOL        -0.5981
+      7 H1         -0.9363   -0.5295    1.4083 H         1 MOL         0.0376
+      8 H2         -0.0456    0.9936    1.4379 H         1 MOL         0.0376
+      9 H3         -0.0168   -0.0258   -0.0166 H         1 MOL         0.0376
+     10 H4         -1.2780   -1.0231   -1.5075 H         1 MOL         0.0417
+     11 H5         -2.8545   -1.0891   -2.3317 H         1 MOL         0.0417
+     12 H6         -1.8702    0.3487   -2.4675 H         1 MOL         0.0417
+     13 H7         -4.5890    1.3863   -0.0869 H         1 MOL         0.0417
+     14 H8         -3.8108    1.7535   -1.6432 H         1 MOL         0.0417
+     15 H9         -4.7957    0.3107   -1.4865 H         1 MOL         0.0417
+     16 H10        -1.5798    1.9073   -0.3223 H         1 MOL         0.0441
+     17 H11        -2.4272    1.4407    1.1525 H         1 MOL         0.0441
+     18 H12        -3.8988   -1.4547   -0.2601 H         1 MOL         0.3968
 @<TRIPOS>BOND
      1    1    4 1
      2    2    5 1
diff --git a/tripos_mol2/mobley_9883303.mol2 b/tripos_mol2/mobley_9883303.mol2
new file mode 100644
index 00000000..d0429056
--- /dev/null
+++ b/tripos_mol2/mobley_9883303.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+(3R)-3-methylhexane
+   23    22     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.6090    0.8044   -6.1572 C.3       1 MOL        -0.0917
+      2 C2          2.6748    0.6502   -1.4674 C.3       1 MOL        -0.0924
+      3 C3          1.8580   -2.6901   -3.2926 C.3       1 MOL        -0.0903
+      4 C4          1.3851   -0.0742   -4.9347 C.3       1 MOL        -0.0805
+      5 C5          1.9462   -0.6264   -1.8616 C.3       1 MOL        -0.0758
+      6 C6          2.7152   -0.5354   -4.3328 C.3       1 MOL        -0.0730
+      7 C7          2.5977   -1.3718   -3.0415 C.3       1 MOL        -0.0623
+      8 H1          2.1844    0.2731   -6.9221 H         1 MOL         0.0322
+      9 H2          2.1508    1.7173   -5.8904 H         1 MOL         0.0322
+     10 H3          0.6491    1.0952   -6.5954 H         1 MOL         0.0322
+     11 H4          2.7756    1.3342   -2.3150 H         1 MOL         0.0328
+     12 H5          3.6835    0.4121   -1.1145 H         1 MOL         0.0328
+     13 H6          2.1482    1.1703   -0.6611 H         1 MOL         0.0328
+     14 H7          0.8227   -2.5057   -3.5977 H         1 MOL         0.0332
+     15 H8          2.3437   -3.2871   -4.0709 H         1 MOL         0.0332
+     16 H9          1.8311   -3.2953   -2.3798 H         1 MOL         0.0332
+     17 H10         0.8081    0.4929   -4.1969 H         1 MOL         0.0391
+     18 H11         0.7798   -0.9368   -5.2317 H         1 MOL         0.0391
+     19 H12         1.8665   -1.2823   -0.9870 H         1 MOL         0.0381
+     20 H13         0.9183   -0.3587   -2.1380 H         1 MOL         0.0381
+     21 H14         3.2694   -1.1109   -5.0845 H         1 MOL         0.0376
+     22 H15         3.3336    0.3470   -4.1210 H         1 MOL         0.0376
+     23 H16         3.6214   -1.6353   -2.7416 H         1 MOL         0.0419
+@<TRIPOS>BOND
+     1    1    4 1
+     2    2    5 1
+     3    3    7 1
+     4    4    6 1
+     5    5    7 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    5   19 1
+    19    5   20 1
+    20    6   21 1
+    21    6   22 1
+    22    7   23 1
diff --git a/tripos_mol2/mobley_9897248.mol2 b/tripos_mol2/mobley_9897248.mol2
new file mode 100644
index 00000000..ec8c162f
--- /dev/null
+++ b/tripos_mol2/mobley_9897248.mol2
@@ -0,0 +1,65 @@
+@<TRIPOS>MOLECULE
+(2Z)-3,7-dimethylocta-2,6-dien-1-ol
+   29    28     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -3.1441   -1.8410    2.3443 C.2       1 MOL        -0.1793
+      2 C2         -0.6071    0.4336    0.8449 C.2       1 MOL        -0.1806
+      3 C3         -3.1921   -3.0462    1.7459 C.2       1 MOL        -0.1167
+      4 C4         -1.9422    0.4040    0.6655 C.2       1 MOL        -0.1055
+      5 C5         -2.3647   -4.1892    2.2714 C.3       1 MOL        -0.0608
+      6 C6         -4.0167   -3.3842    0.5367 C.3       1 MOL        -0.0608
+      7 C7         -2.5128    0.1843   -0.7124 C.3       1 MOL        -0.0612
+      8 C8         -3.8947   -0.5912    1.9759 C.3       1 MOL        -0.0426
+      9 C9          0.1454    0.6243    2.1232 C.3       1 MOL         0.1661
+     10 C10        -2.9673    0.6120    1.7607 C.3       1 MOL        -0.0448
+     11 O1          0.9856    1.7628    1.9888 O.3       1 MOL        -0.6014
+     12 H1         -2.4929   -1.7268    3.2104 H         1 MOL         0.1178
+     13 H2          0.0286    0.2819   -0.0268 H         1 MOL         0.1406
+     14 H3         -2.9300   -4.7525    3.0212 H         1 MOL         0.0410
+     15 H4         -2.0707   -4.8897    1.4828 H         1 MOL         0.0410
+     16 H5         -1.4489   -3.8110    2.7373 H         1 MOL         0.0410
+     17 H6         -3.4401   -3.1971   -0.3751 H         1 MOL         0.0410
+     18 H7         -4.3487   -4.4235    0.5089 H         1 MOL         0.0410
+     19 H8         -4.9158   -2.7592    0.5095 H         1 MOL         0.0410
+     20 H9         -2.6553   -0.8855   -0.8972 H         1 MOL         0.0426
+     21 H10        -1.8392    0.5822   -1.4772 H         1 MOL         0.0426
+     22 H11        -3.4840    0.6731   -0.8441 H         1 MOL         0.0426
+     23 H12        -4.5444   -0.7361    1.1083 H         1 MOL         0.0517
+     24 H13        -4.5716   -0.3601    2.8086 H         1 MOL         0.0517
+     25 H14         0.7762   -0.2515    2.3066 H         1 MOL         0.0289
+     26 H15        -0.4956    0.7703    2.9943 H         1 MOL         0.0289
+     27 H16        -3.5813    1.4832    1.4962 H         1 MOL         0.0479
+     28 H17        -2.4907    0.8877    2.7079 H         1 MOL         0.0479
+     29 H18         1.4598    1.8618    2.8302 H         1 MOL         0.3986
+@<TRIPOS>BOND
+     1    1    3 2
+     2    1    8 1
+     3    2    4 2
+     4    2    9 1
+     5    3    5 1
+     6    3    6 1
+     7    4    7 1
+     8    4   10 1
+     9    8   10 1
+    10    9   11 1
+    11    1   12 1
+    12    2   13 1
+    13    5   14 1
+    14    5   15 1
+    15    5   16 1
+    16    6   17 1
+    17    6   18 1
+    18    6   19 1
+    19    7   20 1
+    20    7   21 1
+    21    7   22 1
+    22    8   23 1
+    23    8   24 1
+    24    9   25 1
+    25    9   26 1
+    26   10   27 1
+    27   10   28 1
+    28   11   29 1
diff --git a/tripos_mol2/mobley_9913368.mol2 b/tripos_mol2/mobley_9913368.mol2
new file mode 100644
index 00000000..b24eb503
--- /dev/null
+++ b/tripos_mol2/mobley_9913368.mol2
@@ -0,0 +1,19 @@
+@<TRIPOS>MOLECULE
+(E)-1,2-dichloroethylene
+    6     5     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.6316   -0.0857    0.1906 C.2       1 MOL        -0.0702
+      2 C2         -0.6314    0.0855   -0.1906 C.2       1 MOL        -0.0701
+      3 Cl1         1.2348    0.5015    1.6820 Cl        1 MOL        -0.0947
+      4 Cl2        -1.2353   -0.5005   -1.6824 Cl        1 MOL        -0.0947
+      5 H1          1.3862   -0.6008   -0.3889 H         1 MOL         0.1648
+      6 H2         -1.3859    0.6000    0.3893 H         1 MOL         0.1648
+@<TRIPOS>BOND
+     1    1    2 2
+     2    1    3 1
+     3    2    4 1
+     4    1    5 1
+     5    2    6 1
diff --git a/tripos_mol2/mobley_9942801.mol2 b/tripos_mol2/mobley_9942801.mol2
new file mode 100644
index 00000000..a3ba3708
--- /dev/null
+++ b/tripos_mol2/mobley_9942801.mol2
@@ -0,0 +1,50 @@
+@<TRIPOS>MOLECULE
+1-ethyl-4-methyl-benzene
+   21    21     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          1.8851   -1.0363   -0.1124 C.ar      1 MOL        -0.1288
+      2 C2          2.8783   -1.6520    2.0022 C.ar      1 MOL        -0.1288
+      3 C3          0.8066   -0.4630    0.5610 C.ar      1 MOL        -0.1243
+      4 C4          1.7997   -1.0786    2.6757 C.ar      1 MOL        -0.1243
+      5 C5          2.9210   -1.6309    0.6081 C.ar      1 MOL        -0.0808
+      6 C6          0.7638   -0.4841    1.9551 C.ar      1 MOL        -0.0819
+      7 C7          4.0745   -2.2441   -0.1111 C.3       1 MOL        -0.0529
+      8 C8         -0.1553    1.6052    2.9926 C.3       1 MOL        -0.0888
+      9 C9         -0.3890    0.1306    2.6744 C.3       1 MOL        -0.0374
+     10 H1          1.9098   -1.0158   -1.1988 H         1 MOL         0.1298
+     11 H2          3.6818   -2.1121    2.5715 H         1 MOL         0.1298
+     12 H3          0.0048   -0.0006   -0.0085 H         1 MOL         0.1302
+     13 H4          1.7742   -1.0996    3.7620 H         1 MOL         0.1302
+     14 H5          4.8665   -1.5012   -0.2664 H         1 MOL         0.0433
+     15 H6          4.4940   -3.0867    0.4537 H         1 MOL         0.0433
+     16 H7          3.7702   -2.6379   -1.0897 H         1 MOL         0.0433
+     17 H8          0.7552    1.7395    3.5864 H         1 MOL         0.0357
+     18 H9         -0.9949    2.0166    3.5615 H         1 MOL         0.0357
+     19 H10        -0.0473    2.1927    2.0745 H         1 MOL         0.0357
+     20 H11        -1.3102    0.0328    2.0780 H         1 MOL         0.0454
+     21 H12        -0.5902   -0.4123    3.6120 H         1 MOL         0.0454
+@<TRIPOS>BOND
+     1    1    3 ar
+     2    1    5 ar
+     3    2    4 ar
+     4    2    5 ar
+     5    3    6 ar
+     6    4    6 ar
+     7    5    7 1
+     8    6    9 1
+     9    8    9 1
+    10    1   10 1
+    11    2   11 1
+    12    3   12 1
+    13    4   13 1
+    14    7   14 1
+    15    7   15 1
+    16    7   16 1
+    17    8   17 1
+    18    8   18 1
+    19    8   19 1
+    20    9   20 1
+    21    9   21 1
diff --git a/mol2files_sybyl/mobley_994483.mol2 b/tripos_mol2/mobley_994483.mol2
similarity index 64%
rename from mol2files_sybyl/mobley_994483.mol2
rename to tripos_mol2/mobley_994483.mol2
index b47c2398..5b0e6843 100644
--- a/mol2files_sybyl/mobley_994483.mol2
+++ b/tripos_mol2/mobley_994483.mol2
@@ -5,14 +5,14 @@ SMALL
 USER_CHARGES
 
 @<TRIPOS>ATOM
-      1 C1          0.0125   -0.7247    0.8210 C.3       1 MOL        -0.0940
-      2 C2          1.1399   -0.4427    1.7865 C.3       1 MOL        -0.0057
-      3 Br1         2.8461   -0.5455    0.8594 Br        1 MOL        -0.1818
-      4 H1         -0.9510   -0.6676    1.3370 H         1 MOL         0.0471
-      5 H2          0.0000   -0.0000    0.0000 H         1 MOL         0.0471
-      6 H3          0.1031   -1.7247    0.3836 H         1 MOL         0.0471
-      7 H4          1.1722   -1.1779    2.5944 H         1 MOL         0.0700
-      8 H5          1.0673    0.5629    2.2082 H         1 MOL         0.0700
+      1 C1          0.0125   -0.7247    0.8210 C.3       1 MOL        -0.0967
+      2 C2          1.1399   -0.4427    1.7865 C.3       1 MOL        -0.0076
+      3 Br1         2.8461   -0.5455    0.8594 Br        1 MOL        -0.1820
+      4 H1          0.0014    0.0238    0.0227 H         1 MOL         0.0482
+      5 H2          0.1215   -1.7113    0.3581 H         1 MOL         0.0482
+      6 H3         -0.9598   -0.6967    1.3244 H         1 MOL         0.0482
+      7 H4          1.1722   -1.1779    2.5944 H         1 MOL         0.0709
+      8 H5          1.0673    0.5629    2.2082 H         1 MOL         0.0709
 @<TRIPOS>BOND
      1    1    2 1
      2    2    3 1
diff --git a/tripos_mol2/mobley_9974966.mol2 b/tripos_mol2/mobley_9974966.mol2
new file mode 100644
index 00000000..70d0dee4
--- /dev/null
+++ b/tripos_mol2/mobley_9974966.mol2
@@ -0,0 +1,49 @@
+@<TRIPOS>MOLECULE
+2-isopropylsulfanylpropane
+   21    20     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1          0.8900    0.3284    2.7307 C.3       1 MOL        -0.0860
+      2 C2          0.9729    0.1338    0.2216 C.3       1 MOL        -0.0860
+      3 C3          2.7866    3.9748    1.6014 C.3       1 MOL        -0.0860
+      4 C4          0.7756    4.7972    2.8741 C.3       1 MOL        -0.0860
+      5 C5          1.2990    1.0057    1.4282 C.3       1 MOL         0.0209
+      6 C6          1.5251    3.5751    2.3572 C.3       1 MOL         0.0209
+      7 S1          0.4464    2.6115    1.2755 S.3       1 MOL        -0.3387
+      8 H1         -0.1860    0.1214    2.7306 H         1 MOL         0.0431
+      9 H2          1.4059   -0.6295    2.8611 H         1 MOL         0.0431
+     10 H3          1.1041    0.9564    3.6030 H         1 MOL         0.0431
+     11 H4         -0.1018   -0.0762    0.1829 H         1 MOL         0.0431
+     12 H5          1.4915   -0.8300    0.2742 H         1 MOL         0.0431
+     13 H6          1.2470    0.6212   -0.7210 H         1 MOL         0.0431
+     14 H7          2.5330    4.6147    0.7489 H         1 MOL         0.0431
+     15 H8          3.4722    4.5415    2.2414 H         1 MOL         0.0431
+     16 H9          3.3225    3.1026    1.2101 H         1 MOL         0.0431
+     17 H10         0.4910    5.4498    2.0411 H         1 MOL         0.0431
+     18 H11         1.3987    5.3892    3.5536 H         1 MOL         0.0431
+     19 H12        -0.1431    4.5197    3.4034 H         1 MOL         0.0431
+     20 H13         2.3760    1.2036    1.4485 H         1 MOL         0.0619
+     21 H14         1.8000    2.9371    3.2038 H         1 MOL         0.0619
+@<TRIPOS>BOND
+     1    1    5 1
+     2    2    5 1
+     3    3    6 1
+     4    4    6 1
+     5    5    7 1
+     6    6    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    2   12 1
+    12    2   13 1
+    13    3   14 1
+    14    3   15 1
+    15    3   16 1
+    16    4   17 1
+    17    4   18 1
+    18    4   19 1
+    19    5   20 1
+    20    6   21 1
diff --git a/tripos_mol2/mobley_9979854.mol2 b/tripos_mol2/mobley_9979854.mol2
new file mode 100644
index 00000000..9aa7d236
--- /dev/null
+++ b/tripos_mol2/mobley_9979854.mol2
@@ -0,0 +1,31 @@
+@<TRIPOS>MOLECULE
+(2R)-1,1,1-trifluoropropan-2-ol
+   12    11     0     0     0
+SMALL
+USER_CHARGES
+
+@<TRIPOS>ATOM
+      1 C1         -0.7763    0.5918    0.8349 C.3       1 MOL        -0.1385
+      2 C2         -0.2372   -0.1769   -0.3621 C.3       1 MOL         0.1124
+      3 C3          1.1381   -0.7496   -0.0933 C.3       1 MOL         0.6330
+      4 O1         -0.1452    0.6998   -1.4804 O.3       1 MOL        -0.5801
+      5 F1          1.6183   -1.3896   -1.1822 F         1 MOL        -0.2326
+      6 F2          2.0149    0.2299    0.2202 F         1 MOL        -0.2326
+      7 F3          1.1202   -1.6309    0.9292 F         1 MOL        -0.2326
+      8 H1         -0.1017    1.4088    1.1138 H         1 MOL         0.0619
+      9 H2         -0.9132   -0.0628    1.7007 H         1 MOL         0.0619
+     10 H3         -1.7404    1.0513    0.5914 H         1 MOL         0.0619
+     11 H4         -0.9249   -0.9878   -0.6244 H         1 MOL         0.0671
+     12 H5         -1.0427    1.0253   -1.6523 H         1 MOL         0.4184
+@<TRIPOS>BOND
+     1    1    2 1
+     2    2    3 1
+     3    2    4 1
+     4    3    5 1
+     5    3    6 1
+     6    3    7 1
+     7    1    8 1
+     8    1    9 1
+     9    1   10 1
+    10    2   11 1
+    11    4   12 1