assign_v2.py

# coding: utf-8
import os
import sys
import subprocess
import numpy as np
import re
import argparse
import shutil
import logging
from itertools import combinations

METAL="Pd"
parser = argparse.ArgumentParser(description="Process input flags.")
parser.add_argument('-c', '--ccdc', default="cdcc.mol2", help="Path for ccdc mol2 file")

args = parser.parse_args()
source_path = args.ccdc
target_path = os.path.join(os.getcwd(), os.path.basename(source_path))


if os.path.basename(source_path) != os.path.basename(target_path) or not os.path.exists(target_path):
    shutil.copy2(source_path, target_path)
    print(f"Copied {source_path} to {target_path}")
else:
    print(f"{source_path} is already in the target directory.")

file_path, file_name_full = os.path.split(source_path)

file_name_full2 = file_name_full.split(".")
file_name_from_user=file_name_full2[0]

if file_name_full2[1]!= "mol2":
    sys.exit(f"\n{'#' * 62}\n    wrong file type: your file must have mol2  extension    \n{'#' * 62}\n...")
else:
    pass

full_file_name=f"{file_name_from_user}.mol2"
gmol2=f"{file_name_from_user}_g.mol2"
g2mol2=f"{file_name_from_user}_g2.mol2"
frcmod=f"{file_name_from_user}.frcmod"
checkdat=f"{file_name_from_user}_check.dat"
tempdat=f"{file_name_from_user}_temp.dat"
directory_name=f"{file_name_from_user}_files"
top_name_vacuum=f"{file_name_from_user}_vacuum.top"
crd_name_vacuum=f"{file_name_from_user}_vacuum.crd"
tleap_file_vacuum=f"{file_name_from_user}_vacuum_tleap.txt"
top_name_water=f"{file_name_from_user}_water.top"
crd_name_water=f"{file_name_from_user}_water.crd"
tleap_file_water=f"{file_name_from_user}_water_tleap.txt"
log_file=f"{file_name_from_user}.log"
database_mass=["c  12.01         0.616","c1 12.01         0.360","c2 12.01         0.360","c3 12.01         0.878","ca 12.01         0.360","cp 12.01         0.360","cq 12.01         0.360","cc 12.01         0.360","cd 12.01         0.360","ce 12.01         0.360","cf 12.01         0.360","cg 12.01         0.360","ch 12.01         0.360","cx 12.01         0.360","cy 12.01         0.360","cu 12.01         0.360","cv 12.01         0.360","cz 12.01         0.360","h1 1.008         0.135","h2 1.008         0.135","h3 1.008         0.135","h4 1.008         0.135","h5 1.008         0.135","ha 1.008         0.135","hc 1.008         0.135","hn 1.008         0.161","ho 1.008         0.135","hp 1.008         0.135","hs 1.008         0.135","hw 1.008         0.135","hx 1.008         0.135","f  19.00         0.320","cl 35.45         1.910","br 79.90         2.880","i  126.9         4.690","n  14.01         0.530","n1 14.01         0.530","n2 14.01         0.530","n3 14.01         0.530","n4 14.01         0.530","na 14.01         0.530","nb 14.01         0.530","nc 14.01         0.530","nd 14.01         0.530","ne 14.01         0.530","nf 14.01         0.530","nh 14.01         0.530","no 14.01         0.530","o  16.00         0.434","oh 16.00         0.465","os 16.00         0.465","ow 16.00         0.465","p2 30.97         1.538","p3 30.97         1.538","p4 30.97         1.538","p5 30.97         1.538","pb 30.97         1.538","pc 30.97         1.538","pd 30.97         1.538","pe 30.97         1.538","pf 30.97         1.538","px 30.97         1.538","py 30.97         1.538","s  32.06         2.900","s2 32.06         2.900","s4 32.06         2.900","s6 32.06         2.900","sh 32.06         2.900","ss 32.06         2.900","sx 32.06         2.900","sy 32.06         2.900","Pd 106.42        2.050","1s 32.065        2.900 ","1i 126.90        4.690         ","1n 14.010        0.530 ","1o 16.000        0.465 ","1p 30.973        1.538 ","1c 35.450        1.910 ","1d 12.010        0.360 #ca","2d 12.010        0.360","3d 12.010        0.360","4d 12.010        0.360","2s 32.065        2.900 ","2i 126.90        4.690         ","2n 14.010        0.530 ","2o 16.000        0.465 ","2p 30.973        1.538 ","2c 35.450        1.910 ","3s 32.065        2.900 ","3i 126.90        4.690         ","3n 14.010        0.530 ","3o 16.000        0.465 ","3p 30.973        1.538 ","3c 35.450        1.910","4s 32.065        2.900 ","4i 126.90        4.690         ","4n 14.010        0.530 ","4o 16.000        0.465 ","4p 30.973        1.538 ","4c 35.450        1.910 ","1e 12.010        0.616  #c ","2e 12.010        0.616  ","3e 12.010        0.616  ","4e 12.010        0.616  "]
database_bond=["Pd-c2  35.143   2.188", "Pd-ny  124.81   2.081","Pd-nx  72.300   2.213","ow-hw  612.98   0.957   ","hw-hw   15.17   1.514    ","br-br   81.01   2.542    ","br-c1  227.01   1.787    ","br-c2  168.91   1.893    ","br-c   146.48   1.946    ","br-c3  134.73   1.978    ","br-ca  162.15   1.908    ","br-cc  172.53   1.885    ","br-cx  154.63   1.926    ","br-n1  141.51   1.860    ","br-n2   88.47   2.038    ","br-n   136.53   1.873    ","br-n3  110.41   1.952    ","br-n4  118.29   1.926    ","br-na   96.95   2.002    ","br-nh  112.77   1.944    ","br-no   75.65   2.101    ","br-o   193.58   1.800    ","br-oh  160.87   1.866    ","br-os  151.88   1.887    ","br-p2  133.12   2.210    ","br-p3  126.80   2.231    ","br-p4  145.88   2.171    ","br-p5  137.54   2.196    ","br-s   169.20   2.220    ","br-s4  128.80   2.341    ","br-s6  171.57   2.214    ","br-sh  173.58   2.209    ","br-ss  176.02   2.203    ","c1-c1  837.28   1.198    ","c1-c2  535.85   1.307    ","c1-c3  295.86   1.467    ","c1-ca  325.62   1.440    ","c1-ce  518.69   1.315    ","c1-cg  776.82   1.216    ","c1-ch  765.43   1.219    ","c1-cl  261.49   1.631    ","c1-cx  320.55   1.444    ","c1-f   482.19   1.270    ","c1-ha  433.72   1.067    ","c1-hc  448.21   1.060    ","c1-i   153.51   1.989    ","c1-n1  891.54   1.153    ","c1-n2  736.75   1.197    ","c1-n3  400.99   1.347    ","c1-n4  309.65   1.417    ","c1-n   428.86   1.330    ","c1-na  379.52   1.362    ","c1-ne  720.51   1.202    ","c1-nf  720.51   1.202    ","c1-nh  409.04   1.342    ","c1-no  323.48   1.405    ","c1-o   794.98   1.172    ","c1-oh  422.21   1.326    ","c1-os  435.38   1.318    ","c1-p2  215.98   1.770    ","c1-p3  203.86   1.790    ","c1-p4  203.86   1.790    ","c1-p5  226.96   1.753    ","c1-s2  380.51   1.595    ","c1-s   370.61   1.603    ","c1-s4  239.03   1.746    ","c1-s6  256.65   1.722    ","c1-sh  291.39   1.680    ","c1-ss  282.80   1.690    ","c2-c2  481.83   1.334    ","c2-c3  255.56   1.510    ","c2-ca  398.37   1.385    ","c2-cc  437.98   1.359    ","c2-cd  437.98   1.359    ","c2-ce  460.51   1.346    ","c2-cf  460.51   1.346    ","c2-cl  192.70   1.731    ","c2-cu  500.05   1.325    ","c2-cx  278.37   1.485    ","c2-cy  255.91   1.509    ","c2-f   368.08   1.339    ","c2-h4  394.23   1.087    ","c2-h5  386.13   1.091    ","c2-ha  392.18   1.088    ","c2-hc  393.86   1.087    ","c2-hx  401.39   1.083    ","c2-i    98.09   2.170    ","c2-n1  470.94   1.306    ","c2-n2  518.67   1.282    ","c2-n3  412.66   1.340    ","c2-n   330.19   1.399    ","c2-n4  221.45   1.512    ","c2-na  327.66   1.401    ","c2-nc  458.17   1.313    ","c2-nd  458.17   1.313    ","c2-ne  498.75   1.292    ","c2-nf  498.75   1.292    ","c2-nh  345.39   1.387    ","c2-no  276.95   1.448    ","c2-o   635.23   1.225    ","c2-oh  402.33   1.339    ","c2-os  371.26   1.360    ","c2-p2  292.48   1.669    ","c2-p3  179.93   1.834    ","c2-p4  186.11   1.822    ","c2-p5  166.18   1.863    ","c2-pe  275.11   1.689    ","c2-pf  275.11   1.689    ","c2-s2  362.64   1.610    ","c2-s   247.65   1.734    ","c2-s4  229.42   1.760    ","c2-s6  229.42   1.760    ","c2-sh  215.23   1.782    ","c2-ss  246.19   1.736    ","c3-c3  232.52   1.538    ","c3-ca  250.32   1.516    ","c3-cc  262.64   1.502    ","c3-cd  262.64   1.502    ","c3-ce  250.06   1.516    ","c3-cf  250.23   1.516    ","c3-cl  155.52   1.804    ","c3-cu  284.82   1.478    ","c3-cv  274.17   1.489    ","c3-cx  247.95   1.518    ","c3-cy  236.93   1.532    ","c3-f   352.65   1.350    ","c3-h1  375.92   1.097    ","c3-h2  377.33   1.096    ","c3-h3  379.47   1.095    ","c3-hc  375.92   1.097    ","c3-hx  386.49   1.091    ","c3-i    88.97   2.212    ","c3-n1  292.28   1.433    ","c3-n2  259.91   1.466    ","c3-n   263.77   1.462    ","c3-n3  261.19   1.465    ","c3-n4  222.58   1.511    ","c3-na  262.85   1.463    ","c3-nc  269.31   1.456    ","c3-nd  269.31   1.456    ","c3-nh  261.84   1.464    ","c3-no  206.37   1.533    ","c3-o   438.11   1.317    ","c3-oh  293.40   1.423    ","c3-os  284.76   1.432    ","c3-p2  169.71   1.855    ","c3-p3  168.21   1.858    ","c3-p4  177.58   1.839    ","c3-p5  177.19   1.839    ","c3-px  182.68   1.829    ","c3-py  177.09   1.840    ","c3-s   180.03   1.845    ","c3-s4  187.48   1.831    ","c3-s6  200.07   1.808    ","c3-sh  180.78   1.843    ","c3-ss  182.96   1.839    ","c3-sx  181.64   1.842    ","c3-sy  199.39   1.809    ","ca-ca  378.57   1.398    ","ca-cc  308.19   1.456    ","ca-cd  308.19   1.456    ","ca-ce  286.51   1.476    ","ca-cf  286.51   1.476    ","ca-cg  334.12   1.433    ","ca-ch  334.12   1.433    ","ca-cl  181.97   1.750    ","ca-cp  368.44   1.406    ","ca-cq  368.44   1.406    ","ca-cx  273.13   1.490    ","ca-cy  250.49   1.515    ","ca-f   353.59   1.349    ","ca-h4  390.15   1.089    ","ca-h5  392.37   1.088    ","ca-ha  395.72   1.086    ","ca-i   108.27   2.129    ","ca-n1  420.66   1.335    ","ca-n2  476.53   1.303    ","ca-n   315.21   1.412    ","ca-n4  244.03   1.484    ","ca-na  349.52   1.384    ","ca-nb  414.24   1.339    ","ca-nc  394.62   1.352    ","ca-nd  394.62   1.352    ","ca-ne  320.07   1.408    ","ca-nf  320.07   1.408    ","ca-nh  347.06   1.386    ","ca-no  257.38   1.469    ","ca-o   606.45   1.236    ","ca-oh  365.55   1.364    ","ca-os  357.53   1.370    ","ca-p2  176.94   1.840    ","ca-p3  184.18   1.826    ","ca-p4  194.74   1.806    ","ca-p5  200.84   1.795    ","ca-pe  182.48   1.829    ","ca-pf  182.48   1.829    ","ca-px  184.54   1.825    ","ca-py  189.18   1.816    ","ca-s   244.02   1.739    ","ca-s4  211.54   1.788    ","ca-s6  224.85   1.767    ","ca-sh  215.91   1.781    ","ca-ss  216.10   1.781    ","ca-sx  190.35   1.825    ","ca-sy  209.78   1.791    ","c -c1  303.33   1.460    ","c -c2  368.17   1.406    ","c -c   224.38   1.548    ","c -c3  243.22   1.524    ","c -ca  272.66   1.491    ","c -cc  295.35   1.468    ","cc-cc  340.18   1.428    ","cc-cd  416.13   1.373    ","cc-ce  309.82   1.454    ","cc-cf  427.69   1.366    ","cc-cg  342.76   1.426    ","cc-ch  341.16   1.427    ","cc-cl  190.08   1.735    ","cc-cx  290.53   1.472    ","c -cd  295.35   1.468    ","c -ce  280.40   1.482    ","c -cf  280.40   1.482    ","cc-f   364.99   1.341    ","c -cg  312.91   1.451    ","c -ch  312.91   1.451    ","cc-h4  403.88   1.082    ","cc-h5  403.49   1.082    ","cc-ha  400.06   1.084    ","c -cl  156.23   1.803    ","cc-n2  500.74   1.290    ","cc-n   353.83   1.381    ","cc-n4  236.72   1.493    ","cc-na  354.49   1.380    ","cc-nc  369.10   1.369    ","cc-nd  450.71   1.317    ","cc-ne  356.61   1.379    ","cc-nf  485.08   1.298    ","cc-nh  363.47   1.373    ","cc-no  296.62   1.429    ","cc-oh  389.45   1.347    ","cc-os  367.90   1.362    ","cc-pd  240.75   1.733    ","cc-sh  223.28   1.769    ","cc-ss  231.98   1.756    ","cc-sx  198.26   1.811    ","cc-sy  214.05   1.784    ","c -cu  360.20   1.412    ","c -cx  265.90   1.498    ","c -cy  222.38   1.551    ","cd-cd  340.18   1.428    ","cd-ce  427.69   1.366    ","cd-cf  309.82   1.454    ","cd-cg  341.16   1.427    ","cd-ch  342.76   1.426    ","cd-cl  190.08   1.735    ","cd-cx  290.53   1.472    ","cd-cy  259.34   1.505    ","cd-h4  403.88   1.082    ","cd-h5  403.68   1.082    ","cd-ha  400.06   1.084    ","cd-n2  500.74   1.290    ","cd-n   353.83   1.381    ","cd-na  354.49   1.380    ","cd-nc  450.71   1.317    ","cd-nd  369.10   1.369    ","cd-ne  485.08   1.298    ","cd-nh  363.47   1.373    ","cd-oh  389.45   1.347    ","cd-os  367.90   1.362    ","cd-pc  240.75   1.733    ","cd-ss  231.98   1.756    ","cd-sy  214.05   1.784    ","ce-ce  306.13   1.457    ","ce-cf  452.16   1.351    ","ce-cg  341.16   1.427    ","ce-ch  336.29   1.431    ","ce-cl  174.72   1.764    ","ce-cx  261.83   1.502    ","ce-cy  250.06   1.516    ","ce-h4  385.40   1.092    ","ce-ha  391.44   1.088    ","ce-n1  461.59   1.311    ","ce-n2  506.97   1.287    ","ce-n   301.69   1.424    ","ce-na  305.30   1.421    ","ce-ne  336.57   1.394    ","ce-nf  489.14   1.296    ","ce-nh  341.71   1.390    ","ce-oh  384.73   1.350    ","ce-os  355.66   1.371    ","ce-p2  190.37   1.814    ","ce-pe  188.22   1.818    ","ce-px  186.64   1.821    ","ce-py  194.96   1.806    ","ce-s   291.39   1.680    ","ce-ss  215.60   1.781    ","ce-sx  193.92   1.819    ","ce-sy  211.48   1.788    ","c -f   387.77   1.325    ","cf-cf  306.13   1.457    ","cf-cg  336.29   1.431    ","cf-ch  341.16   1.427    ","cf-h4  385.40   1.092    ","cf-ha  391.44   1.088    ","cf-n1  461.59   1.311    ","cf-n2  506.97   1.287    ","cf-n   301.69   1.424    ","cf-ne  489.14   1.296    ","cf-nf  336.57   1.394    ","cf-nh  341.71   1.390    ","cf-oh  384.73   1.350    ","cf-os  355.66   1.371    ","cf-p2  190.37   1.814    ","cf-pf  188.22   1.818    ","cf-px  186.64   1.821    ","cf-py  194.96   1.806    ","cf-s   291.39   1.680    ","cf-sx  193.92   1.819    ","cf-sy  211.48   1.788    ","cg-cg  421.79   1.369    ","cg-ch  811.54   1.206    ","cg-n1  879.32   1.157    ","cg-ne  435.38   1.326    ","cg-pe  339.39   1.621    ","c -h4  350.25   1.112    ","c -h5  361.80   1.105    ","c -ha  368.78   1.101    ","ch-ch  421.79   1.369    ","ch-n1  879.32   1.157    ","ch-nf  435.38   1.326    ","ch-pf  339.39   1.621    ","c -i    89.53   2.209    ","cl-cl   79.29   2.267    ","cl-cx  172.69   1.768    ","cl-cy  161.13   1.792    ","cl-n1  217.59   1.630    ","cl-n2  123.81   1.819    ","cl-n3  139.52   1.777    ","cl-n   167.01   1.716    ","cl-n4  149.71   1.753    ","cl-na  118.36   1.835    ","cl-nh  145.39   1.763    ","cl-no  116.71   1.840    ","cl-o   331.00   1.483    ","cl-oh  169.11   1.690    ","cl-os  149.95   1.730    ","cl-p2  143.51   2.070    ","cl-p3  167.79   2.008    ","cl-p4  167.79   2.008    ","cl-p5  167.79   2.008    ","cl-pb  172.59   1.997    ","cl-s   230.41   2.072    ","cl-s2  185.62   2.161    ","cl-s4  230.41   2.072    ","cl-s6  230.41   2.072    ","cl-sh  230.41   2.072    ","cl-ss  230.41   2.072    ","cl-sx  230.41   2.072    ","cl-sy  230.41   2.072    ","c -n2  306.30   1.420    ","c -n4  197.87   1.546    ","c -n   356.21   1.379    ","c -nc  346.03   1.387    ","c -nd  346.03   1.387    ","c -ne  340.70   1.391    ","c -nf  340.70   1.391    ","c -no  201.86   1.540    ","c -o   652.57   1.218    ","c -oh  383.13   1.351    ","c -os  372.94   1.358    ","c -p2  150.04   1.900    ","c -p3  157.13   1.883    ","c -p4  158.42   1.880    ","c -p5  157.64   1.882    ","cp-cp  277.60   1.485    ","cp-cq  309.60   1.454    ","c -pe  145.65   1.911    ","c -pf  145.65   1.911    ","cp-na  349.52   1.384    ","cp-nb  414.72   1.339    ","c -px  148.42   1.904    ","c -py  164.17   1.867    ","cq-cq  277.60   1.485    ","c -s   298.35   1.672    ","c -s4  167.99   1.870    ","c -s6  167.99   1.870    ","c -sh  206.09   1.797    ","c -ss  204.39   1.800    ","c -sx  161.23   1.885    ","c -sy  170.32   1.865    ","cu-cu  564.10   1.294    ","cu-cx  277.70   1.485    ","cu-ha  405.22   1.081    ","cv-cv  480.53   1.335    ","cv-cy  250.66   1.515    ","cv-ha  393.86   1.087    ","cx-cv  256.87   1.508    ","cx-cx  260.31   1.504    ","cx-cy  250.83   1.515    ","cx-f   339.01   1.360    ","cx-h1  390.15   1.089    ","cx-h2  395.91   1.086    ","cx-hc  393.86   1.087    ","cx-hx  397.60   1.085    ","cx-n2  245.89   1.482    ","cx-n3  256.30   1.470    ","cx-n   283.33   1.442    ","cx-na  264.52   1.461    ","cx-nh  270.65   1.455    ","cx-oh  369.30   1.361    ","cx-os  279.50   1.437    ","cx-p3  164.17   1.867    ","cx-s4  192.02   1.822    ","cx-s6  249.87   1.731    ","cx-ss  186.43   1.833    ","cy-cy  218.51   1.556    ","cy-f   344.83   1.356    ","cy-h1  379.11   1.095    ","cy-h2  382.87   1.093    ","cy-hc  379.47   1.095    ","cy-n   256.66   1.470    ","cy-n3  248.73   1.479    ","cy-oh  305.23   1.412    ","cy-os  277.32   1.439    ","cy-s6  177.00   1.851    ","cy-ss  177.89   1.849    ","cz-nh  414.24   1.339    ","f -n1  167.33   1.410    ","f -n2  148.04   1.444    ","f -n3  169.79   1.406    ","f -n   175.49   1.397    ","f -n4  246.14   1.308    ","f -na  166.72   1.411    ","f -nh  157.90   1.426    ","f -no  136.49   1.467    ","f -o   198.07   1.330    ","f -oh  129.79   1.444    ","f -os  139.94   1.423    ","f -p2  522.31   1.536    ","f -p3  454.68   1.578    ","f -p4  437.32   1.590    ","f -p5  442.73   1.586    ","f -s2  363.47   1.643    ","f -s   344.73   1.660    ","f -s4  428.80   1.591    ","f -s6  400.85   1.612    ","f -sh  356.72   1.649    ","f -ss  373.87   1.634    ","hn-n1  605.55   0.986    ","hn-n2  501.09   1.023    ","hn-n3  511.28   1.019    ","hn-n   527.31   1.013    ","hn-n4  482.87   1.030    ","hn-na  535.14   1.010    ","hn-nh  529.46   1.012    ","hn-no  501.09   1.023    ","ho-o   540.28   0.981    ","ho-oh  563.51   0.973    ","hp-p2  266.54   1.336    ","hp-p3  200.57   1.412    ","hp-p4  253.60   1.349    ","hp-p5  196.39   1.418    ","hs-s   288.27   1.353    ","hs-s4  265.33   1.375    ","hs-s6  281.78   1.359    ","hs-sh  294.59   1.347    ","i -i    50.27   2.917    ","i -n1  105.51   2.060    ","i -n2   59.35   2.304    ","i -n    96.05   2.098    ","i -n3   77.95   2.185    ","i -n4   83.69   2.155    ","i -na   89.07   2.129    ","i -nh   84.69   2.150    ","i -no   70.03   2.231    ","i -o   106.33   1.980    ","i -oh   78.38   2.101    ","i -os   73.23   2.129    ","i -p2   66.30   2.643    ","i -p3   77.18   2.566    ","i -p4  120.75   2.352    ","i -p5   72.70   2.596    ","i -s   115.77   2.430    ","i -s4   49.21   2.870    ","i -s6   49.21   2.870    ","i -sh   88.56   2.560    ","i -ss   86.63   2.571    ","n1-n1  750.98   1.135    ","n1-n2  494.86   1.230    ","n1-n3  307.19   1.350    ","n1-n4  295.75   1.360    ","n1-na  307.19   1.350    ","n1-nc  525.73   1.216    ","n1-nd  525.73   1.216    ","n1-ne  452.52   1.252    ","n1-nf  452.52   1.252    ","n1-nh  319.16   1.340    ","n1-no  254.81   1.400    ","n1-o   298.40   1.277    ","n1-oh  272.24   1.300    ","n1-os  261.73   1.310    ","n1-p2  268.95   1.678    ","n1-p3  284.28   1.660    ","n1-p4  267.31   1.680    ","n1-p5  377.36   1.571    ","n1-s2  681.10   1.449    ","n1-s   339.70   1.659    ","n1-s4  349.33   1.650    ","n1-s6  766.72   1.416    ","n1-sh  396.29   1.610    ","n1-ss  396.29   1.610    ","n2-n2  425.99   1.267    ","n2-n3  332.97   1.329    ","n2-n4  100.13   1.679    ","n2-na  287.40   1.368    ","n2-nc  446.98   1.255    ","n2-nd  446.98   1.255    ","n2-ne  418.13   1.271    ","n2-nf  418.13   1.271    ","n2-nh  304.40   1.352    ","n2-no  224.76   1.435    ","n2-o   381.83   1.217    ","n2-oh  192.13   1.391    ","n2-os  184.98   1.401    ","n2-p2  338.04   1.605    ","n2-p3  208.02   1.764    ","n2-p4  234.05   1.724    ","n2-p5  344.61   1.599    ","n2-pe  418.07   1.540    ","n2-pf  418.07   1.540    ","n2-s2  491.26   1.544    ","n2-s4  396.29   1.610    ","n2-s   496.36   1.541    ","n2-s6  475.70   1.554    ","n2-sh  267.45   1.738    ","n2-ss  342.87   1.656    ","n3-n3  219.29   1.442    ","n3-n4  228.50   1.430    ","n3-na  236.90   1.420    ","n3-nh  240.71   1.416    ","n3-no  256.88   1.398    ","n3-o   269.04   1.303    ","n3-oh  176.15   1.415    ","n3-os  160.59   1.441    ","n3-p2  275.64   1.670    ","n3-p3  229.90   1.730    ","n3-p4  253.83   1.697    ","n3-p5  275.98   1.670    ","n3-py  256.22   1.694    ","n3-s   228.53   1.792    ","n3-s4  254.85   1.754    ","n3-s6  326.04   1.672    ","n3-sh  266.66   1.739    ","n3-ss  279.14   1.724    ","n3-sy  303.10   1.696    ","n4-n4  188.86   1.484    ","n4-na  224.44   1.435    ","n4-nh  201.09   1.466    ","n4-no  191.50   1.480    ","n4-o   215.08   1.361    ","n4-oh  186.01   1.400    ","n4-os  172.30   1.421    ","n4-p2  126.91   1.942    ","n4-p3  149.95   1.880    ","n4-p4  128.26   1.938    ","n4-p5  172.23   1.830    ","n4-py  141.24   1.902    ","n4-s   204.02   1.832    ","n4-s4  139.73   1.972    ","n4-s6  162.90   1.914    ","n4-sh  216.47   1.811    ","n4-ss  215.86   1.812    ","na-na  253.88   1.401    ","na-nb  310.48   1.347    ","na-nc  300.49   1.356    ","na-nd  302.44   1.354    ","na-nh  254.81   1.400    ","na-no  224.76   1.435    ","na-o   347.95   1.239    ","na-oh  191.21   1.393    ","na-os  158.65   1.444    ","na-p2  217.35   1.749    ","na-p3  209.23   1.762    ","na-p4  386.12   1.564    ","na-p5  240.43   1.715    ","na-pc  228.54   1.732    ","na-pd  228.54   1.732    ","na-py  242.60   1.712    ","na-s   247.08   1.765    ","na-s4  227.88   1.793    ","na-s6  279.89   1.723    ","na-sh  281.31   1.721    ","na-ss  271.85   1.732    ","na-sy  276.32   1.727    ","nb-nb  327.23   1.333    ","nb-pb  358.21   1.587    ","nc-nc  290.67   1.365    ","nc-nd  374.73   1.299    ","nc-os  185.12   1.401    ","nc-ss  376.65   1.626    ","nc-sy  473.81   1.555    ","nd-nd  290.67   1.365    ","nd-os  185.12   1.401    ","nd-ss  376.65   1.626    ","nd-sy  473.81   1.555    ","ne-ne  235.02   1.422    ","ne-nf  432.27   1.263    ","ne-o   360.78   1.231    ","ne-p2  387.40   1.563    ","ne-pe  242.60   1.712    ","ne-px  250.02   1.702    ","ne-py  338.14   1.605    ","ne-s   503.04   1.537    ","ne-sx  200.62   1.838    ","ne-sy  326.04   1.672    ","nf-nf  235.02   1.422    ","nf-o   360.78   1.231    ","nf-p2  387.40   1.563    ","nf-pf  242.60   1.712    ","nf-px  250.02   1.702    ","nf-py  338.14   1.605    ","nf-s   503.04   1.537    ","nf-sx  200.62   1.838    ","nf-sy  326.04   1.672    ","nh-nh  252.77   1.402    ","nh-no  267.93   1.386    ","nh-o   316.06   1.263    ","nh-oh  175.33   1.416    ","nh-os  175.90   1.415    ","nh-p2  268.13   1.679    ","nh-p3  229.90   1.730    ","nh-p4  247.02   1.706    ","nh-p5  274.79   1.671    ","nh-s   233.85   1.784    ","nh-s4  258.92   1.749    ","nh-s6  301.91   1.698    ","nh-sh  292.49   1.708    ","nh-ss  291.53   1.709    ","nh-sy  287.18   1.714    ","n -n1  319.16   1.340    ","n -n2  295.31   1.360    ","n -n3  250.92   1.404    ","n -n4  226.87   1.432    ","n -n   250.83   1.404    ","n -na  248.27   1.407    ","n -nc  295.87   1.360    ","n -nd  295.87   1.360    ","n -nh  253.32   1.402    ","n -no  208.29   1.456    ","n -o   342.80   1.243    ","n -oh  181.83   1.406    ","no-no   65.41   1.824    ","no-o   367.95   1.226    ","no-oh  181.96   1.406    ","no-os  172.24   1.421    ","no-p2  224.52   1.738    ","no-p3  165.61   1.844    ","no-p4  154.11   1.870    ","no-p5  170.31   1.834    ","no-s   264.31   1.742    ","n -os  180.04   1.409    ","no-s4  131.30   1.996    ","no-s6  138.28   1.976    ","no-sh  220.82   1.804    ","no-ss  206.32   1.828    ","n -p2  227.87   1.733    ","n -p3  204.42   1.770    ","n -p4  227.19   1.734    ","n -p5  238.92   1.717    ","n -pc  223.19   1.740    ","n -pd  223.19   1.740    ","n -s   245.64   1.767    ","n -s4  244.86   1.768    ","n -s6  283.34   1.719    ","n -sh  275.50   1.728    ","n -ss  277.23   1.726    ","n -sy  285.29   1.716    ","oh-oh  123.13   1.469    ","oh-os  129.12   1.456    ","oh-p2  329.87   1.630    ","oh-p3  285.03   1.677    ","oh-p4  318.66   1.641    ","oh-p5  346.03   1.615    ","oh-py  344.61   1.616    ","oh-s   219.79   1.812    ","oh-s4  309.00   1.696    ","oh-s6  373.26   1.635    ","oh-sh  312.59   1.692    ","oh-ss  316.41   1.688    ","oh-sy  356.03   1.650    ","o -o   141.39   1.430    ","o -oh  104.37   1.517    ","o -os  109.10   1.504    ","o -p2  492.04   1.508    ","o -p3  480.47   1.515    ","o -p4  498.98   1.504    ","o -p5  529.55   1.487    ","o -pe  470.81   1.521    ","o -pf  470.81   1.521    ","o -px  499.66   1.504    ","o -py  527.91   1.488    ","o -s   226.13   1.802    ","o -s2  417.99   1.599    ","o -s4  572.26   1.504    ","o -s6  683.03   1.453    ","o -sh  410.02   1.605    ","os-os  124.74   1.465    ","os-p2  396.10   1.573    ","os-p3  287.31   1.674    ","os-p4  323.70   1.636    ","os-p5  346.25   1.615    ","os-py  342.10   1.619    ","os-s   227.43   1.800    ","o -ss  567.21   1.507    ","os-s4  312.40   1.692    ","os-s6  387.79   1.623    ","os-sh  333.31   1.671    ","os-ss  301.43   1.704    ","os-sy  306.02   1.699    ","o -sx  555.55   1.513    ","o -sy  653.16   1.466    ","p2-p2  307.63   1.786    ","p2-p3  118.00   2.152    ","p2-p4  110.68   2.179    ","p2-p5  110.42   2.180    ","p2-pe  244.92   1.867    ","p2-pf  244.92   1.867    ","p2-s   375.05   1.772    ","p2-s4  126.27   2.190    ","p2-s6  129.28   2.180    ","p2-sh  217.02   1.971    ","p2-ss  219.87   1.966    ","p3-p3  101.97   2.214    ","p3-p4  101.50   2.216    ","p3-p5  102.21   2.213    ","p3-s   168.70   2.070    ","p3-s4  161.75   2.087    ","p3-s6  165.79   2.077    ","p3-sh  144.95   2.132    ","p3-ss  148.86   2.121    ","p4-p4  157.68   2.034    ","p4-p5   96.70   2.237    ","p4-s   140.16   2.146    ","p4-s4  109.64   2.251    ","p4-s6  105.24   2.269    ","p4-sh  151.04   2.115    ","p4-ss  155.14   2.104    ","p5-p5  149.95   2.054    ","p5-s   239.16   1.934    ","p5-s4  181.84   2.040    ","p5-s6  181.84   2.040    ","p5-sh  163.76   2.082    ","p5-ss  150.09   2.118    ","pe-pe  136.46   2.092    ","pe-pf  149.57   2.055    ","pe-px  169.76   2.005    ","pe-py  161.32   2.025    ","pe-s   390.65   1.758    ","pe-sx  133.00   2.168    ","pe-sy  119.67   2.213    ","pf-pf  136.46   2.092    ","pf-px  169.76   2.005    ","pf-py  161.32   2.025    ","pf-s   390.65   1.758    ","pf-sx  133.00   2.168    ","pf-sy  119.67   2.213    ","px-py  105.60   2.199    ","px-sx  111.92   2.242    ","px-sy  110.14   2.249    ","py-py  108.87   2.186    ","py-sx  107.66   2.259    ","py-sy  128.67   2.182    ","s4-s4  243.62   2.080    ","s4-s6  243.62   2.080    ","s4-sh  196.89   2.168    ","s4-ss  197.83   2.166    ","s6-s6  243.62   2.080    ","s6-sh  227.44   2.108    ","s6-ss  221.98   2.118    ","sh-sh  257.31   2.058    ","sh-ss  251.60   2.067    ","s -s   276.08   2.030    ","s -s2  391.11   1.897    ","s -s4  246.05   2.076    ","s -s6  270.56   2.038    ","s -sh  226.34   2.110    ","s -ss  238.28   2.089    ","ss-ss  248.01   2.073    ","sx-sx  119.03   2.391    ","sx-sy  160.84   2.255    ","sy-sy  162.69   2.250    ","br-cd  172.53   1.885    ","c1-cf  518.69   1.315    ","cd-f   364.99   1.341    ","cd-n4  236.72   1.493    ","cd-nf  356.61   1.379    ","cd-no  296.62   1.429    ","cd-sh  223.28   1.769    ","cd-sx  198.26   1.811    ","cc-cy  259.34   1.505    ","cf-cl  174.72   1.764    ","cf-cx  261.83   1.502    ","cf-cy  250.06   1.516    ","cf-na  305.30   1.421    ","cf-ss  215.60   1.781    ","cq-na  349.52   1.384    ","cq-nb  414.72   1.339    ","cl-py  152.76   2.045    ","f -py  456.16   1.577    ","py-s   215.89   1.973    ","cy-nh  251.08   1.476    ","cy-hx  386.49   1.091    ","br-ce  163.42   1.905    ","cc-i   110.60   2.120    ","cy-n4  214.44   1.522    ","cy-p3  146.83   1.908    ","cy-na  279.03   1.446    ","cx-n4  234.29   1.496    ","ne-s4  338.65   1.660    ","cv-ss  228.75   1.761    ","cy-no  216.62   1.519    ","ce-cv  436.82   1.360    ","cd-i   111.95   2.115    ","cy-s4  149.47   1.913    ","n2-sy  491.42   1.544    ","cc-s6  196.41   1.814    ","i -s2   48.08   2.883    ","br-cy  144.56   1.951    ","br-cf  163.42   1.905    ","nf-s4  338.65   1.660    ","cf-cv  436.82   1.360    ","cd-s6  196.41   1.814    ","ss-sy  177.36   2.212    ","h5-ce  390.52   1.089    ","h5-cf  390.52   1.089    ","ce-s4  226.75   1.764    ","cf-s4  226.69   1.764    ","cy-py  136.02   1.937    ","cd-o   649.55   1.219    ","ne-s6  412.23   1.598    ","nf-s6  412.23   1.598    ","ce-no  262.66   1.463    ","cf-no  262.66   1.463","Pd-1e  86.000   2.068  ","Pd-2e  86.000   2.068  ","Pd-3e  86.000   2.068  ","Pd-4e  86.000   2.068  ","Pd-1c  144.54   2.380 ","Pd-2c  144.54   2.380","Pd-3c  144.54   2.380  ","Pd-4c  144.54   2.380","Pd-1s  145.83   2.374  ","Pd-2s  145.83   2.374","Pd-3s  145.83   2.374  ","Pd-4s  145.83   2.374 ","Pd-1p  146.52   2.319  ","Pd-2p  146.52   2.319 ","Pd-3p  146.52   2.319 ","Pd-4p  146.52   2.319  ","Pd-os  182.61   1.968","Pd-1o  182.61   1.968      ","Pd-2o  182.61   1.968 ","Pd-3o  182.61   1.968    ","Pd-4o  182.61   1.968   ","Pd-na  093.62   2.084  ","Pd-n3  114.09   2.040  ","Pd-1n  072.30   2.213  ","Pd-2n  072.30   2.213","Pd-3n  072.30   2.213 ","Pd-4n  072.30   2.213  ","Pd-n2  170.25   1.985","Pd-p5  146.53   2.319","Pd-1p  146.53   2.319","Pd-2p  146.53   2.319","Pd-3p  146.53   2.319","Pd-4p  146.53   2.319","Pd-ss  145.84   2.374","Pd-1s  145.84   2.374","Pd-2s  145.84   2.374","Pd-3s  145.84   2.374","Pd-4s  145.84   2.374","Pd-ca  170.43   2.001  ","Pd-1d  170.43   2.001","Pd-2d  170.43   2.001","Pd-3d  170.43   2.001","Pd-4d  170.43   2.001","p5-ca  149.645  1.924  ","p3-ca  149.645  1.924  ","o -c   741.977  1.266  ","n -c   453.891  1.365  ","Pd-c   86.000   2.068  ","hn-ny  521.38   1.052  ","ny-c3  254.48   1.539  ","nb-Pd  98.063   2.114  ","cl-Pd  197.41   2.301  ","c3-Pd  204.26   1.967  "]
database_angle=["Pd-p5-ce   120.33     110.78","Pd-p5-cf   120.33     110.78","br-c1-br   58.432     180.00","br-c1-c1   56.125     180.00","c1-c1-c1   65.529     180.00","c1-c1-c2   62.451     180.00","c1-c1-c3   57.975     178.51","c1-c1-ca   58.535     180.00","c1-c1-cl   63.947     180.00","c1-c1-f    80.686     180.00","c1-c1-ha   44.782     179.11","c1-c1-hc   44.772     180.00","c1-c1-i    52.986     180.00","c1-c1-n1   83.562     180.00","c1-c1-n2   82.100     180.00","c1-c1-n3   76.721     180.00","c1-c1-n4   74.244     179.56","c1-c1-n    77.977     177.18","c1-c1-na   76.884     176.75","c1-c1-nh   77.069     179.27","c1-c1-no   74.597     180.00","c1-c1-o    82.936     180.00","c1-c1-oh   78.242     176.65","c1-c1-os   78.471     176.93","c1-c1-p2   68.155     180.00","c1-c1-p3   69.444     169.63","c1-c1-p4   67.414     180.00","c1-c1-p5   69.535     176.17","c1-c1-s4   55.785     167.47","c1-c1-s6   55.388     174.38","c1-c1-s    58.129     179.97","c1-c1-sh   55.773     180.00","c1-c1-ss   56.169     175.60","c2-c1-c2   60.185     179.37","c2-c1-ce   60.047     179.05","c2-c1-n1   79.308     180.00","c2-c1-o    78.963     179.50","c2-c1-s2   58.516     172.98","c3-c1-c3   53.523     180.00","c3-c1-cg   57.770     178.43","c3-c1-n1   73.216     178.58","ca-c1-ca   54.530     180.00","c -c1-c1   57.944     180.00","cg-c1-ha   44.392     178.83","ch-c1-ha   44.307     178.83","cl-c1-cl   70.163     180.00","f -c1-f    99.768     180.00","i -c1-i    58.397     180.00","n1-c1-n1   141.80     102.01","n1-c1-n3   98.388     176.01","n1-c1-nh   98.195     177.65","n1-c1-os   99.150     178.59","n1-c1-p3   86.562     171.20","n1-c1-ss   70.134     177.47","n2-c1-n2   102.86     180.00","n2-c1-o    106.07     172.73","n2-c1-s    73.638     175.91","n3-c1-n3   91.381     180.00","n4-c1-n4   86.899     180.00","na-c1-na   90.408     180.00","ne-c1-o    105.95     172.33","ne-c1-s    73.610     175.82","nf-c1-o    105.95     172.33","nh-c1-nh   91.735     180.00","n -c1-n    92.583     180.00","no-c1-no   87.641     180.00","oh-c1-oh   92.863     180.00","o -c1-o    105.02     180.00","os-c1-os   93.419     180.00","p2-c1-p2   85.393     180.00","p3-c1-p3   84.439     180.00","p4-c1-p4   84.439     180.00","p5-c1-p5   86.221     180.00","s2-c1-s2   57.538     180.00","s4-c1-s4   52.562     180.00","s6-c1-s6   53.295     180.00","sh-c1-sh   54.627     180.00","s -c1-s    57.244     180.00","ss-c1-ss   54.310     180.00","br-c2-br   68.999     115.06","br-c2-c2   64.458     121.03","br-c2-c3   64.834     115.32","br-c2-ce   64.279     121.53","br-c2-h4   42.846     113.73","br-c2-ha   42.937     113.28","c1-c2-c1   74.593     116.77","c1-c2-c2   72.319     121.62","c1-c2-c3   66.250     124.90","c1-c2-f    90.501     124.90","c1-c2-ha   51.141     120.42","c2-c2-c2   71.539     121.81","c2-c2-c3   66.132     123.63","c2-c2-ca   71.595     117.00","c2-c2-cc   72.240     117.21","c2-c2-cd   72.240     117.21","c2-c2-cl   72.331     123.11","c2-c2-cx   66.489     124.95","c2-c2-cy   67.939     117.18","c2-c2-f    90.338     122.87","c2-c2-h4   49.914     122.67","c2-c2-ha   50.363     120.43","c2-c2-hc   50.527     119.70","c2-c2-hx   49.204     126.45","c2-c2-i    59.321     121.03","c2-c2-n1   90.093     122.98","c2-c2-n2   89.778     126.01","c2-c2-n3   88.404     124.55","c2-c2-n4   83.421     121.52","c2-c2-n    86.693     123.67","c2-c2-na   87.232     121.94","c2-c2-nh   86.653     124.99","c2-c2-no   85.060     123.46","c2-c2-o    89.793     130.89","c2-c2-oh   89.312     122.17","c2-c2-os   88.706     121.87","c2-c2-p2   88.516     115.10","c2-c2-p3   78.573     124.83","c2-c2-p4   80.685     119.76","c2-c2-p5   77.141     125.97","c2-c2-s4   64.747     119.84","c2-c2-s6   64.702     120.01","c2-c2-s    63.092     129.37","c2-c2-sh   62.559     125.70","c2-c2-ss   64.815     122.35","c3-c2-c3   64.898     115.65","c3-c2-cc   65.283     125.19","c3-c2-cd   65.283     125.19","c3-c2-ce   66.056     123.15","c3-c2-cf   66.056     123.15","c3-c2-h4   45.760     119.02","c3-c2-ha   46.411     115.68","c3-c2-hc   45.572     120.00","c3-c2-n2   83.960     123.43","c3-c2-n    84.414     114.80","c3-c2-na   83.495     117.20","c3-c2-ne   84.706     120.71","c3-c2-nf   84.706     120.71","c3-c2-nh   84.195     116.21","c3-c2-o    85.206     122.82","c3-c2-oh   85.711     115.16","c3-c2-os   86.117     112.80","c3-c2-p2   82.609     122.74","c3-c2-s    64.740     115.44","c3-c2-ss   63.539     119.66","ca-c2-ca   70.080     117.88","ca-c2-hc   48.375     123.30","c -c2-c2   69.891     120.70","c -c2-c3   65.889     119.70","c -c2-c    68.722     118.88","cc-c2-h4   49.786     119.85","cc-c2-ha   50.004     118.75","cc-c2-nh   86.562     123.12","cc-c2-o    91.352     123.59","cd-c2-ha   50.004     118.75","ce-c2-cl   72.107     123.47","ce-c2-h4   49.654     122.31","ce-c2-ha   50.024     120.45","ce-c2-na   86.108     124.17","ce-c2-nh   87.822     120.71","ce-c2-no   86.097     119.65","ce-c2-o    91.992     123.37","ce-c2-oh   88.571     123.13","ce-c2-os   87.995     122.80","cf-c2-ha   50.024     120.45","c -c2-ha   48.160     121.33","c -c2-hc   48.494     119.70","cl-c2-cl   82.957     114.34","cl-c2-h4   49.503     113.54","cl-c2-ha   49.579     113.20","cx-c2-ha   47.006     116.15","f -c2-f    120.20     111.64","f -c2-ha   66.780     110.00","h4-c2-n2   64.810     120.99","h4-c2-n    62.621     113.44","h4-c2-na   62.675     112.97","h4-c2-ne   64.858     119.51","h4-c2-nh   62.613     115.08","h4-c2-no   60.883     113.38","h4-c2-os   63.989     113.73","h4-c2-ss   43.595     116.67","h5-c2-n2   64.543     121.70","h5-c2-na   59.208     126.39","h5-c2-ne   64.691     119.85","h5-c2-nh   62.882     113.91","ha-c2-ha   37.684     116.90","ha-c2-n1   63.987     120.76","ha-c2-n2   64.911     120.54","ha-c2-n3   64.744     113.54","ha-c2-n    62.620     113.40","ha-c2-na   62.816     112.42","ha-c2-ne   64.391     121.18","ha-c2-nf   64.391     121.18","ha-c2-nh   62.169     116.68","ha-c2-no   61.209     112.14","ha-c2-o    67.875     117.23","ha-c2-oh   64.058     116.18","ha-c2-os   64.269     112.69","ha-c2-p2   57.111     121.48","ha-c2-p3   53.276     114.31","ha-c2-p4   52.849     117.86","ha-c2-p5   51.984     116.00","ha-c2-pe   56.443     121.40","ha-c2-pf   56.443     121.40","ha-c2-s2   46.632     118.74","ha-c2-s4   43.223     115.30","ha-c2-s    43.832     115.70","ha-c2-s6   42.982     116.60","ha-c2-sh   43.327     111.74","ha-c2-ss   43.588     116.72","hc-c2-hc   37.394     118.92","hc-c2-n2   64.965     120.40","hc-c2-n    62.454     114.04","hc-c2-na   61.038     119.10","hc-c2-nh   63.084     113.36","hc-c2-no   61.222     112.12","hc-c2-oh   64.060     116.22","hc-c2-os   63.327     116.11","hc-c2-p3   52.613     117.19","hc-c2-p5   51.195     119.58","hc-c2-s4   43.068     116.12","hc-c2-s6   43.193     115.45","hc-c2-sh   42.589     115.63","hc-c2-ss   43.793     115.62","hx-c2-n4   58.717     113.03","i -c2-i    66.122     117.94","n1-c2-n1   113.52     124.15","n2-c2-n2   120.81     113.82","n2-c2-n4   109.74     112.97","n2-c2-na   110.31     123.62","n2-c2-nh   110.70     124.27","n2-c2-oh   114.02     122.08","n2-c2-os   114.10     119.78","n2-c2-ss   79.299     129.77","n3-c2-n3   113.26     118.47","n4-c2-n4   102.33     113.93","n4-c2-ss   80.666     116.27","na-c2-na   112.73     109.33","ne-c2-nh   110.72     123.46","ne-c2-os   114.21     118.76","ne-c2-ss   82.205     120.51","nf-c2-nh   110.72     123.46","nh-c2-nh   112.12     112.82","nh-c2-oh   111.94     117.11","nh-c2-os   112.49     114.30","nh-c2-ss   84.343     111.55","n -c2-n2   110.77     122.82","n -c2-n    110.94     113.23","n -c2-na   114.89     105.42","n -c2-ne   109.32     125.34","n -c2-nh   113.38     109.35","no-c2-no   106.89     113.90","n -c2-ss   84.310     111.19","oh-c2-oh   115.43     114.33","o -c2-o    122.28     121.69","o -c2-oh   116.61     121.23","o -c2-s    80.412     127.68","os-c2-os   113.28     115.05","p2-c2-p2   106.67     129.80","p3-c2-p3   102.86     115.54","p5-c2-p5   98.628     121.85","s4-c2-s4   63.778     120.32","s4-c2-s6   63.877     119.95","s6-c2-s6   63.871     119.97","sh-c2-sh   65.736     110.48","sh-c2-ss   64.466     117.82","s -c2-s    64.374     121.67","ss-c2-ss   65.740     116.40","br-c3-br   67.612     109.74","br-c3-c1   63.834     111.80","br-c3-c3   63.860     110.01","br-c3-c    64.284     108.92","br-c3-h1   42.433     105.07","br-c3-h2   42.082     106.80","br-c3-hc   42.147     106.50","c1-c3-c1   68.433     110.11","c1-c3-c2   67.184     110.92","c1-c3-c3   66.276     111.71","c1-c3-ca   67.047     110.89","c1-c3-cc   66.403     114.19","c1-c3-cd   66.403     114.19","c1-c3-cl   72.363     110.63","c1-c3-h1   48.917     109.24","c1-c3-hc   48.879     109.41","c1-c3-hx   48.339     112.04","c1-c3-n3   84.763     112.73","c1-c3-n4   83.658     112.06","c1-c3-n    84.975     112.38","c1-c3-nh   84.843     112.57","c1-c3-oh   87.220     109.44","c1-c3-os   87.159     109.00","c2-c3-c2   65.947     112.00","c2-c3-c3   65.459     111.56","c2-c3-ca   65.670     112.49","c2-c3-cc   66.148     111.91","c2-c3-cd   66.148     111.91","c2-c3-ce   65.863     111.81","c2-c3-cf   65.867     111.81","c2-c3-cl   71.864     110.51","c2-c3-cx   65.673     112.27","c2-c3-cy   68.713     101.63","c2-c3-f    88.392     110.76","c2-c3-h1   47.561     109.96","c2-c3-h2   47.195     111.69","c2-c3-hc   47.475     110.36","c2-c3-hx   47.293     111.34","c2-c3-n2   85.005     108.72","c2-c3-n3   84.006     111.42","c2-c3-n    84.129     111.29","c2-c3-na   83.365     113.27","c2-c3-nh   84.408     110.41","c2-c3-oh   85.495     110.35","c2-c3-os   85.982     108.56","c2-c3-s4   63.867     109.89","c2-c3-ss   65.117     104.97","c3-c3-c3   64.888     111.51","c3-c3-ca   65.183     112.07","c3-c3-cc   65.515     111.93","c3-c3-cd   65.515     111.93","c3-c3-ce   65.514     110.92","c3-c3-cf   65.518     110.92","c3-c3-cl   71.515     110.41","c3-c3-cx   65.198     111.82","c3-c3-cy   64.751     112.39","c3-c3-f    87.947     109.24","c3-c3-h1   46.868     109.56","c3-c3-h2   46.730     110.22","c3-c3-hc   46.816     109.80","c3-c3-hx   46.677     110.56","c3-c3-i    60.771     111.15","c3-c3-n1   84.875     108.98","c3-c3-n2   84.123     108.80","c3-c3-n3   83.305     111.04","c3-c3-n4   80.976     114.21","c3-c3-n    83.161     111.61","c3-c3-na   82.668     112.88","c3-c3-nh   83.541     110.46","c3-c3-no   82.142     109.41","c3-c3-o    85.929     113.01","c3-c3-oh   84.642     110.19","c3-c3-os   85.306     107.97","c3-c3-p3   79.425     113.36","c3-c3-p5   80.490     112.02","c3-c3-s4   63.481     110.12","c3-c3-s6   64.024     110.22","c3-c3-sh   62.313     113.13","c3-c3-ss   63.222     110.27","c3-c3-sy   64.081     109.92","ca-c3-ca   65.611     112.24","ca-c3-cc   65.728     112.88","ca-c3-cd   65.728     112.88","ca-c3-ce   65.614     112.21","ca-c3-cl   71.631     110.98","ca-c3-cx   65.472     112.51","ca-c3-f    87.765     111.77","ca-c3-h1   47.477     109.56","ca-c3-h2   47.451     109.70","ca-c3-hc   47.281     110.47","ca-c3-hx   47.099     111.45","ca-c3-n2   83.424     112.39","ca-c3-n3   83.546     112.16","ca-c3-n4   81.721     113.80","ca-c3-n    83.537     112.38","ca-c3-na   83.330     112.87","ca-c3-nc   85.966     106.51","ca-c3-nd   85.966     106.51","ca-c3-nh   83.853     111.39","ca-c3-oh   85.192     110.62","ca-c3-os   85.631     108.95","ca-c3-p5   80.237     113.60","ca-c3-s6   63.909     111.54","ca-c3-ss   63.252     111.02","ca-c3-sx   63.255     110.78","c -c3-c1   66.399     112.38","c -c3-c2   65.824     111.33","c -c3-c3   65.307     111.04","c -c3-c    65.424     111.63","c -c3-ca   65.788     111.01","c -c3-cc   65.455     113.17","cc-c3-cc   66.183     112.39","cc-c3-cd   66.037     112.89","cc-c3-cx   65.894     112.10","c -c3-cd   65.455     113.17","c -c3-ce   65.523     111.89","cc-c3-f    88.472     111.31","cc-c3-h1   47.855     109.64","cc-c3-hc   47.671     110.49","cc-c3-hx   47.588     111.01","c -c3-cl   71.700     110.41","cc-c3-n2   84.630     110.31","cc-c3-n3   84.370     111.09","cc-c3-n4   81.467     115.58","cc-c3-n    84.192     111.76","cc-c3-na   83.647     113.15","cc-c3-nc   86.190     107.04","cc-c3-nh   83.918     112.34","cc-c3-oh   85.441     111.16","cc-c3-os   86.104     108.90","cc-c3-p5   79.513     116.23","cc-c3-sh   62.454     114.02","cc-c3-ss   63.363     111.16","c -c3-cx   65.687     111.15","cd-c3-cd   66.183     112.39","cd-c3-f    88.472     111.31","cd-c3-h1   47.855     109.64","cd-c3-hc   47.671     110.49","cd-c3-n3   84.370     111.09","cd-c3-n    84.192     111.76","cd-c3-nd   86.190     107.04","cd-c3-nh   83.918     112.34","cd-c3-oh   85.441     111.16","cd-c3-os   86.104     108.90","cd-c3-sh   62.454     114.02","cd-c3-ss   63.363     111.16","ce-c3-ce   65.825     111.47","ce-c3-cy   68.161     102.86","ce-c3-h1   47.473     109.54","ce-c3-hc   47.247     110.59","ce-c3-n3   83.687     111.76","ce-c3-n    84.343     110.22","ce-c3-oh   84.964     111.19","ce-c3-os   85.406     109.50","ce-c3-ss   63.335     110.72","c -c3-f    88.148     110.00","cf-c3-cy   68.165     102.86","cf-c3-h1   47.479     109.54","cf-c3-hc   47.253     110.59","cf-c3-n3   83.693     111.76","c -c3-h1   47.531     108.22","c -c3-h2   47.215     109.69","c -c3-hc   47.411     108.77","c -c3-hx   47.419     108.85","cl-c3-cl   81.372     109.33","cl-c3-f    94.073     109.11","cl-c3-h1   48.859     106.78","cl-c3-h2   48.808     106.99","cl-c3-hc   48.661     107.65","cl-c3-os   91.033     110.86","cl-c3-ss   71.130     112.53","c -c3-n2   84.195     109.67","c -c3-n3   83.673     111.14","c -c3-n4   82.611     110.73","c -c3-n    84.540     109.06","c -c3-na   83.584     111.50","c -c3-nh   84.373     109.35","c -c3-oh   85.627     108.79","c -c3-os   85.254     109.21","c -c3-p5   81.107     110.85","c -c3-s6   64.058     110.67","c -c3-sh   63.714     108.72","c -c3-ss   63.788     108.84","cx-c3-cx   65.100     113.59","cx-c3-h1   47.373     109.68","cx-c3-hc   47.265     110.18","cx-c3-hx   46.751     112.74","cx-c3-n3   83.086     113.18","cx-c3-n4   86.467     101.46","cx-c3-n    83.435     112.43","cx-c3-oh   85.349     109.98","cx-c3-os   85.968     107.87","cy-c3-h1   47.300     108.28","cy-c3-hc   46.770     110.75","cy-c3-n3   82.598     113.41","cy-c3-oh   84.330     111.49","cy-c3-os   85.847     107.07","f -c3-f    121.55     107.36","f -c3-h1   66.869     107.90","f -c3-h2   66.607     108.79","f -c3-h3   66.233     110.08","f -c3-hc   66.555     108.92","f -c3-n2   112.89     110.40","f -c3-os   114.39     110.58","f -c3-p5   107.07     107.61","f -c3-s6   83.906     109.68","f -c3-ss   81.883     111.75","h1-c3-h1   38.802     108.46","h1-c3-n1   62.841     107.99","h1-c3-n2   61.133     109.81","h1-c3-n3   61.163     109.88","h1-c3-n    61.544     108.88","h1-c3-na   61.536     108.78","h1-c3-nc   61.844     108.57","h1-c3-nd   61.844     108.57","h1-c3-nh   61.213     109.79","h1-c3-no   59.962     105.47","h1-c3-o    64.637     116.45","h1-c3-oh   62.540     110.26","h1-c3-os   62.377     109.78","h1-c3-p5   54.608     108.27","h1-c3-s4   42.850     107.92","h1-c3-s    41.631     112.37","h1-c3-s6   43.600     107.15","h1-c3-sh   42.420     108.42","h1-c3-ss   42.463     108.76","h1-c3-sx   42.605     107.70","h1-c3-sy   43.421     107.88","h2-c3-h2   38.523     110.20","h2-c3-i    39.064     104.99","h2-c3-n2   61.031     110.20","h2-c3-n3   61.318     109.35","h2-c3-n    62.008     107.28","h2-c3-na   61.963     107.31","h2-c3-nc   61.596     109.47","h2-c3-nd   61.596     109.47","h2-c3-nh   61.159     110.01","h2-c3-no   59.186     108.27","h2-c3-o    66.832     108.97","h2-c3-oh   62.785     109.43","h2-c3-os   62.442     109.58","h2-c3-s4   42.969     107.31","h2-c3-s    42.709     106.75","h2-c3-s6   43.728     106.51","h2-c3-sh   42.525     107.87","h2-c3-ss   42.544     108.33","h3-c3-n3   61.502     108.73","h3-c3-nc   61.634     109.37","h3-c3-nd   61.634     109.37","h3-c3-nh   61.116     110.20","h3-c3-os   61.911     111.51","h3-c3-ss   42.391     109.09","hc-c3-hc   38.960     107.58","hc-c3-i    39.071     104.99","hc-c3-n2   61.220     109.50","hc-c3-n3   61.186     109.80","hc-c3-n4   60.071     107.90","hc-c3-n    61.369     109.50","hc-c3-na   61.334     109.50","hc-c3-nh   60.731     111.54","hc-c3-no   59.477     107.20","hc-c3-oh   62.756     109.50","hc-c3-os   62.686     108.70","hc-c3-p2   53.633     110.18","hc-c3-p3   53.601     109.89","hc-c3-p4   54.339     109.45","hc-c3-p5   54.567     108.43","hc-c3-px   54.606     109.70","hc-c3-py   54.373     109.18","hc-c3-s4   42.934     107.50","hc-c3-s6   43.388     108.20","hc-c3-sh   42.529     107.87","hc-c3-ss   42.463     108.76","hx-c3-hx   38.782     109.75","hx-c3-n4   60.076     108.01","i -c3-i    66.247     113.12","n1-c3-n1   112.47     105.07","n2-c3-n2   107.59     109.68","n2-c3-nh   106.90     111.27","n2-c3-oh   108.05     111.89","n2-c3-os   108.17     111.04","n3-c3-n3   106.94     111.23","n3-c3-nc   106.28     113.29","n3-c3-nd   106.28     113.29","n3-c3-nh   107.27     110.61","n3-c3-oh   108.69     110.70","n3-c3-os   109.48     108.51","n3-c3-p5   103.22     109.41","n3-c3-ss   81.202     107.38","n4-c3-n4   102.70     113.32","na-c3-na   106.00     113.49","na-c3-os   109.29     109.03","nc-c3-nc   107.88     110.61","nc-c3-nh   106.71     112.43","nc-c3-os   106.49     115.41","nd-c3-nd   107.88     110.61","nd-c3-nh   106.71     112.43","nd-c3-os   106.49     115.41","nh-c3-nh   109.67     105.87","nh-c3-oh   107.95     112.27","nh-c3-os   109.20     109.13","nh-c3-p5   101.80     112.50","nh-c3-ss   80.602     109.01","n -c3-n2   106.95     111.31","n -c3-n3   107.10     111.11","n -c3-n    106.47     112.65","n -c3-nh   108.33     108.66","n -c3-oh   107.90     112.56","no-c3-no   105.05     105.18","n -c3-os   109.28     109.13","n -c3-p5   102.74     110.52","oh-c3-oh   110.72     109.90","oh-c3-os   110.65     109.38","oh-c3-p5   104.17     108.68","oh-c3-sh   78.616     115.46","o -c3-o    113.47     122.30","os-c3-os   110.89     108.29","os-c3-p5   104.39     107.99","os-c3-ss   81.130     108.59","p2-c3-p2   104.00     110.48","p3-c3-p3   103.97     110.16","p5-c3-p5   105.04     110.13","p5-c3-ss   81.364     111.48","s4-c3-s4   63.477     112.29","s4-c3-s6   63.526     113.52","s6-c3-s6   64.593     111.22","sh-c3-sh   61.944     116.26","sh-c3-ss   63.545     110.73","s -c3-s    60.088     123.35","ss-c3-ss   63.417     111.44","br-ca-br   67.710     117.60","br-ca-ca   64.160     119.30","c1-ca-c1   66.786     120.00","c1-ca-ca   67.736     120.00","c2-ca-c2   69.458     120.00","c2-ca-ca   68.938     120.60","c3-ca-c2   66.051     120.00","c3-ca-c3   64.318     116.80","c3-ca-ca   65.583     120.77","c3-ca-cp   65.482     120.63","c3-ca-cq   65.482     120.63","c3-ca-na   83.171     118.72","c3-ca-nb   84.916     116.68","ca-ca-ca   68.767     120.02","ca-ca-cc   67.122     120.79","ca-ca-cd   67.122     120.79","ca-ca-ce   66.584     120.82","ca-ca-cf   66.584     120.82","ca-ca-cg   67.841     120.27","ca-ca-ch   67.841     120.27","ca-ca-cl   72.112     119.39","ca-ca-cp   68.394     120.69","ca-ca-cq   68.394     120.69","ca-ca-cx   66.227     120.83","ca-ca-cy   65.564     120.86","ca-ca-f    89.261     118.96","ca-ca-h4   48.561     120.34","ca-ca-ha   48.680     119.88","ca-ca-i    61.098     119.11","ca-ca-n1   88.104     119.78","ca-ca-n2   89.100     119.57","ca-ca-n4   83.650     119.31","ca-ca-n    85.629     120.19","ca-ca-na   87.167     118.34","ca-ca-nb   86.849     122.94","ca-ca-nc   87.635     119.72","ca-ca-nd   87.635     119.72","ca-ca-ne   85.610     120.61","ca-ca-nf   85.610     120.61","ca-ca-nh   86.163     120.95","ca-ca-no   84.250     119.01","ca-ca-o    89.534     123.26","ca-ca-oh   87.211     119.90","ca-ca-os   87.289     119.20","ca-ca-p2   81.329     114.36","ca-ca-p3   79.908     120.01","ca-ca-p4   80.525     120.30","ca-ca-p5   80.938     120.24","ca-ca-pe   79.643     120.45","ca-ca-pf   79.643     120.45","ca-ca-px   79.761     120.53","ca-ca-py   80.172     120.25","ca-ca-s4   63.561     119.15","ca-ca-s6   63.822     120.43","ca-ca-s    64.056     122.55","ca-ca-sh   63.072     121.78","ca-ca-ss   63.530     120.06","ca-ca-sx   62.473     119.28","ca-ca-sy   63.407     119.42","c -ca-c3   64.497     118.06","c -ca-c    64.519     120.00","c -ca-ca   66.351     120.33","cc-ca-cp   66.010     124.30","cc-ca-nb   86.709     117.75","cd-ca-nb   86.709     117.75","ce-ca-na   84.062     119.92","ce-ca-nb   86.028     117.56","cf-ca-nb   86.028     117.56","cg-ca-cp   67.320     121.53","c -ca-ha   46.900     115.90","cl-ca-cl   80.510     118.72","cl-ca-cp   71.726     120.39","cl-ca-nb   92.329     116.18","c -ca-nb   85.429     117.78","c -ca-nc   80.781     130.80","c -ca-nd   80.781     130.80","cp-ca-f    88.831     119.42","cp-ca-h4   48.404     120.09","cp-ca-ha   48.475     119.86","cp-ca-na   90.665     108.79","cp-ca-nb   86.369     123.58","cp-ca-nh   85.714     121.56","cp-ca-oh   86.623     120.85","cp-ca-ss   65.950     111.17","cp-ca-sy   65.646     111.18","cq-ca-ha   48.475     119.86","cq-ca-sy   65.646     111.18","f -ca-f    116.25     117.50","f -ca-nb   116.43     114.67","h4-ca-n    61.444     116.02","h4-ca-na   62.367     116.32","h4-ca-nb   64.066     116.03","h4-ca-nc   62.978     118.36","h4-ca-nd   62.978     118.36","h4-ca-os   64.330     111.15","h4-ca-ss   42.528     116.19","h5-ca-nb   64.141     115.82","h5-ca-nc   62.019     122.11","h5-ca-nd   62.019     122.11","ha-ca-n2   65.427     116.00","ha-ca-p2   51.256     122.56","i -ca-i    67.026     119.28","n1-ca-n1   114.39     117.03","n2-ca-n2   115.74     120.00","n2-ca-na   112.23     119.60","n4-ca-n4   102.98     116.82","na-ca-na   115.06     107.62","na-ca-nb   107.57     127.09","na-ca-nh   109.50     118.66","nb-ca-nb   109.36     127.26","nb-ca-nc   109.17     126.50","nb-ca-nd   109.17     126.50","nb-ca-nh   112.06     116.94","nb-ca-oh   112.67     117.68","nb-ca-os   111.45     119.72","nb-ca-sh   80.990     117.61","nb-ca-ss   80.595     118.80","nc-ca-nc   107.71     128.74","nc-ca-nh   110.67     118.86","nd-ca-nd   107.71     128.74","nd-ca-nh   110.67     118.86","nh-ca-nh   108.37     120.98","n -ca-nc   107.31     123.86","n -ca-nd   107.31     123.86","n -ca-nh   109.54     116.16","no-ca-no   103.91     117.14","oh-ca-oh   110.58     120.00","o -ca-o    118.70     126.82","os-ca-os   113.10     113.73","p2-ca-p2   100.10     121.20","p3-ca-p3   100.78     121.46","p5-ca-p5   103.11     120.00","s4-ca-s4   66.946     105.81","s6-ca-s6   67.745     105.81","sh-ca-sh   63.051     120.24","s -ca-s    63.293     125.14","ss-ca-ss   64.440     115.15","br-c -br   67.692     113.10","br-c -c3   64.598     110.74","br-c -o    78.490     121.46","c1-c -c1   67.194     115.32","c1-c -o    87.628     122.34","c2-c -c2   69.337     116.78","c2-c -ha   49.151     115.95","c2-c -o    91.182     119.12","c2-c -s    66.780     119.16","c3-c -c3   64.041     116.50","c3-c -ca   64.216     118.40","c3-c -cc   64.984     117.29","c3-c -cd   64.984     117.29","c3-c -ce   64.919     116.44","c3-c -cf   64.919     116.44","c3-c -cg   65.958     115.00","c3-c -ch   65.958     115.00","c3-c -cl   71.237     111.99","c3-c -f    88.418     110.70","c3-c -h4   46.112     114.64","c3-c -ha   46.047     115.22","c3-c -i    60.388     112.94","c3-c -n2   83.534     114.53","c3-c -n4   81.106     112.26","c3-c -n    84.266     115.18","c3-c -ne   84.941     112.61","c3-c -nf   84.941     112.61","c3-c -o    84.552     123.20","c3-c -oh   85.803     112.73","c3-c -os   86.419     110.72","c3-c -p3   77.773     116.42","c3-c -p5   76.995     118.90","c3-c -pe   77.418     114.85","c3-c -pf   77.418     114.85","c3-c -px   77.387     115.60","c3-c -py   77.698     118.16","c3-c -s4   61.352     114.79","c3-c -s6   61.371     114.72","c3-c -s    63.941     123.15","c3-c -sh   63.752     112.65","c3-c -ss   63.438     113.51","c3-c -sx   61.201     113.97","c3-c -sy   61.612     114.28","ca-c -ca   65.033     118.11","ca-c -cc   66.124     116.00","ca-c -cd   66.124     116.00","ca-c -ce   64.959     119.02","ca-c -cf   64.959     119.02","ca-c -h4   46.911     115.14","ca-c -ha   47.184     114.12","ca-c -n    85.392     115.25","ca-c -ne   85.290     114.71","ca-c -o    86.207     122.60","ca-c -oh   86.748     113.45","ca-c -os   86.963     112.44","ca-c -s    64.593     122.68","ca-c -sh   62.515     118.63","ca-c -ss   63.406     115.05","br-cc-c    65.156     116.28","br-cc-cc   63.389     124.05","br-cc-cd   63.686     124.23","br-cc-na   80.565     121.58","c2-cc-c3   65.262     126.11","c2-cc-ca   66.952     124.42","c2-cc-cc   68.308     122.19","c2-cc-cd   71.286     117.02","c2-cc-ha   49.231     122.72","c2-cc-n    86.150     124.91","c2-cc-os   87.991     121.42","c -c -c3   63.621     116.17","c3-cc-ca   63.318     126.52","c3-cc-cc   66.709     115.97","c3-cc-cd   66.802     119.45","c3-cc-cf   67.395     117.84","c3-cc-ha   45.517     121.52","c3-cc-n2   83.336     125.69","c3-cc-n    83.558     119.19","c3-cc-na   82.356     122.73","c3-cc-nc   83.215     120.95","c3-cc-nd   83.886     122.41","c3-cc-os   84.855     116.80","c3-cc-ss   62.656     121.53","c -c -c    64.391     111.68","c -c -ca   63.623     118.60","ca-cc-cc   69.336     111.04","ca-cc-cd   69.802     113.51","ca-cc-ce   64.258     127.01","ca-cc-h4   45.368     129.25","ca-cc-ha   46.300     124.04","ca-cc-n    85.642     117.67","ca-cc-nc   84.897     120.59","ca-cc-nd   85.294     123.24","ca-cc-nh   84.253     122.13","ca-cc-oh   86.577     117.55","ca-cc-os   87.229     114.75","ca-cc-ss   63.408     120.80","c -cc-c2   67.513     121.17","c -cc-c3   65.378     117.76","c -cc-c    65.240     121.07","c -c -cc   66.020     111.67","c -cc-ca   65.005     122.95","c -cc-cc   65.674     122.69","cc-c -cc   66.696     115.84","cc-cc-cc   70.129     110.70","cc-cc-cd   70.348     114.19","cc-cc-ce   64.853     127.06","cc-cc-cf   68.022     122.72","cc-cc-cg   65.805     125.91","c -cc-cd   67.187     121.35","cc-c -cd   67.592     112.79","c -cc-ce   65.406     121.57","cc-c -ce   66.433     115.57","cc-cc-f    88.377     119.19","c -cc-cg   67.046     117.88","cc-cc-h4   46.348     127.96","cc-cc-ha   47.634     121.07","c -cc-cl   72.591     116.38","cc-cc-n2   87.356     122.21","cc-cc-n    85.753     119.89","cc-cc-na   86.536     117.77","cc-cc-nc   85.332     121.98","cc-cc-nd   90.306     112.56","cc-cc-nh   86.018     119.72","cc-cc-oh   86.201     121.27","cc-cc-os   87.213     117.34","cc-cc-pd   84.517     115.36","cc-cc-ss   63.877     120.21","cc-cc-sy   61.106     128.25","c -c -cd   66.020     111.67","cd-cc-cd   70.027     120.08","cd-cc-ce   65.759     128.05","cd-cc-cl   71.687     123.41","cd-cc-f    89.570     121.19","cd-cc-h4   47.759     128.48","cd-cc-ha   49.040     121.76","cd-cc-n    86.990     121.33","cd-cc-na   92.653     106.99","cd-cc-nc   91.057     111.65","cd-cc-nh   86.331     123.84","cd-cc-no   82.947     128.69","cd-cc-oh   87.177     123.78","cd-cc-os   87.957     120.30","cd-cc-ss   66.887     111.55","cd-cc-sy   62.501     124.55","ce-cc-na   83.371     124.35","ce-cc-nc   84.769     121.10","ce-cc-nd   85.887     121.70","ce-cc-os   85.796     118.76","ce-cc-ss   63.222     121.58","c -cc-f    87.759     116.98","cg-cc-na   84.878     122.61","cg-cc-ss   63.762     120.73","cc-c -h4   47.598     114.83","c -cc-ha   47.405     116.64","cl-cc-na   90.511     121.12","cl-cc-nd   90.963     122.07","cl-cc-ss   71.934     119.85","c -cc-n2   85.228     123.93","c -cc-n    85.713     116.37","cc-c -n    87.145     112.70","c -cc-nc   83.549     123.32","cc-c -nd   85.602     116.24","c -cc-nd   85.323     121.88","c -cc-ne   84.503     119.88","cc-c -o    86.736     123.93","c -cc-oh   87.608     113.66","cc-c -oh   87.815     112.84","c -cc-os   85.149     119.26","cc-c -os   87.108     114.20","cc-c -s    64.011     126.28","cc-c -ss   64.406     112.40","cx-cc-nd   83.147     127.82","cx-cc-os   85.414     118.07","cd-c -cd   66.696     115.84","cd-c -cx   65.553     117.43","cd-c -n    87.145     112.70","cd-c -nc   85.602     116.24","cd-c -nd   86.534     113.75","cd-c -o    86.736     123.93","cd-c -oh   87.815     112.84","cd-c -os   87.108     114.20","ce-c -ce   66.032     115.82","ce-c -cf   65.875     116.37","ce-c -cx   65.246     117.39","ce-c -h4   47.181     114.89","ce-c -ha   47.181     115.22","ce-c -n    85.680     115.22","ce-c -o    86.348     123.20","ce-c -oh   86.976     113.62","ce-c -os   87.846     110.93","ce-c -s    64.731     122.63","ce-c -ss   64.794     110.49","cf-c -cf   66.032     115.82","cf-c -ha   47.181     115.22","cf-c -n    85.680     115.22","cf-c -o    86.348     123.20","cf-c -oh   86.976     113.62","cf-c -os   87.846     110.93","cf-c -s    64.731     122.63","cg-c -cg   67.584     115.38","cg-c -ha   48.322     113.90","cg-c -o    88.213     121.78","c -c -h4   45.243     115.80","h4-cc-n    62.742     115.69","h4-cc-na   61.487     120.53","h4-cc-nc   61.716     121.14","h4-cc-nd   64.296     118.47","h4-cc-os   63.640     114.90","h4-cc-ss   42.456     119.97","h5-cc-n    62.737     115.70","h5-cc-na   61.226     121.55","h5-cc-nc   61.265     122.92","h5-cc-nd   62.461     125.52","h5-cc-os   63.110     116.83","h5-cc-ss   42.272     121.02","c -c -ha   45.358     115.43","ha-cc-na   61.218     121.50","ha-cc-nc   62.898     116.54","ha-cc-nd   64.154     118.88","ha-cc-os   64.764     110.86","ha-cc-pd   54.856     121.76","ha-cc-ss   42.168     121.64","ch-c -ch   67.584     115.38","ch-c -ha   48.322     113.90","ch-c -o    88.213     121.78","cl-c -cl   80.720     111.30","cl-c -f    93.155     112.00","cl-c -ha   48.221     109.90","cl-c -o    89.044     120.69","cl-c -s    69.852     127.60","c -c -n    84.329     112.74","na-cc-nc   108.81     121.95","na-cc-nd   115.50     112.22","na-cc-no   105.31     124.59","na-cc-oh   111.74     117.48","na-cc-sx   79.683     117.02","na-cc-sy   79.507     120.46","nc-cc-nd   114.18     115.83","nc-cc-nh   111.25     117.23","nc-cc-no   106.92     121.73","nc-cc-ss   79.922     122.64","nd-cc-nd   110.82     128.07","nd-cc-ne   107.79     129.01","nd-cc-nh   111.69     120.65","nd-cc-no   108.24     122.75","nd-cc-oh   112.66     121.12","nd-cc-os   114.07     116.74","nd-cc-sh   79.198     124.97","nd-cc-ss   83.264     114.51","nd-cc-sx   76.768     127.74","nd-cc-sy   79.255     123.03","ne-cc-ss   81.707     117.03","nh-cc-nh   111.69     115.96","nh-cc-os   111.81     116.68","nh-cc-ss   80.147     121.81","n -cc-n2   112.93     119.42","n -cc-na   108.29     122.12","n -cc-nc   106.93     126.23","n -cc-nd   110.30     123.00","n -cc-nh   110.93     116.94","no-cc-os   109.06     117.55","no-cc-ss   79.693     121.06","n -cc-ss   79.713     122.88","c -c -o    84.325     120.85","c -c -oh   85.170     112.07","c -c -os   85.272     111.41","os-cc-ss   81.124     119.28","ss-cc-ss   63.639     121.37","ss-cc-sy   63.048     121.70","cx-c -cx   87.506     64.600","cx-c -n    85.409     114.53","cx-c -o    85.839     122.75","cx-c -oh   86.840     112.52","cx-c -os   87.109     111.39","cy-c -cy   70.855     91.910","cy-c -n    93.471     91.560","cy-c -o    79.625     135.16","cy-c -oh   85.029     112.18","cy-c -os   92.339     94.790","c2-cd-c3   65.262     126.11","c2-cd-ca   66.952     124.42","c2-cd-cc   71.286     117.02","c2-cd-cd   68.308     122.19","c2-cd-ha   49.231     122.72","c2-cd-n    86.150     124.91","c2-cd-os   87.991     121.42","c3-cd-ca   63.318     126.52","c3-cd-cc   66.802     119.45","c3-cd-cd   66.709     115.97","c3-cd-ce   67.395     117.84","c3-cd-ha   45.517     121.52","c3-cd-n2   83.336     125.69","c3-cd-n    83.558     119.19","c3-cd-na   82.356     122.73","c3-cd-nc   83.886     122.41","c3-cd-nd   83.215     120.95","c3-cd-os   84.855     116.80","c3-cd-ss   62.656     121.53","ca-cd-cc   69.802     113.51","ca-cd-cd   69.336     111.04","ca-cd-ce   66.694     124.90","ca-cd-h4   45.368     129.25","ca-cd-ha   46.300     124.04","ca-cd-n    85.642     117.67","ca-cd-na   83.626     123.45","ca-cd-nc   85.294     123.24","ca-cd-nd   84.897     120.59","ca-cd-oh   86.577     117.55","ca-cd-os   87.229     114.75","ca-cd-ss   63.408     120.80","c -cd-c2   67.513     121.17","c -cd-c3   65.378     117.76","c -cd-c    65.240     121.07","c -cd-ca   65.005     122.95","c -cd-cc   67.187     121.35","cc-cd-cc   70.027     120.08","cc-cd-cd   70.348     114.19","cc-cd-cf   65.759     128.05","cc-cd-ch   67.080     125.79","cc-cd-cl   71.687     123.41","cc-cd-cy   65.987     122.05","c -cd-cd   65.674     122.69","c -cd-cf   65.406     121.57","cc-cd-h4   47.759     128.48","cc-cd-ha   49.040     121.76","c -cd-cl   72.591     116.38","cc-cd-n    86.990     121.33","cc-cd-na   92.653     106.99","cc-cd-nc   88.069     123.82","cc-cd-nd   91.057     111.65","cc-cd-nh   86.331     123.84","cc-cd-oh   87.177     123.78","cc-cd-os   87.957     120.30","cc-cd-ss   66.887     111.55","cc-cd-sy   62.501     124.55","cd-cd-cd   70.129     110.70","cd-cd-ce   68.022     122.72","cd-cd-cf   64.853     127.06","cd-cd-ch   65.805     125.91","cd-cd-cy   64.938     122.04","cd-cd-h4   46.348     127.96","cd-cd-ha   47.634     121.07","cd-cd-n2   87.356     122.21","cd-cd-n    85.753     119.89","cd-cd-na   86.536     117.77","cd-cd-nc   90.306     112.56","cd-cd-nd   85.332     121.98","cd-cd-nh   86.018     119.72","cd-cd-oh   86.201     121.27","cd-cd-os   87.213     117.34","cd-cd-pc   84.517     115.36","cd-cd-ss   63.877     120.21","ce-cd-nd   86.641     123.98","cf-cd-na   83.371     124.35","cf-cd-nc   85.887     121.70","cf-cd-nd   84.769     121.10","cf-cd-os   85.796     118.76","cf-cd-ss   63.222     121.58","c -cd-h4   47.105     118.19","c -cd-ha   47.405     116.64","cl-cd-nc   90.963     122.07","c -cd-n2   85.228     123.93","c -cd-n    85.713     116.37","c -cd-nc   85.323     121.88","c -cd-nd   83.549     123.32","c -cd-oh   87.608     113.66","c -cd-os   85.149     119.26","h4-cd-n    62.742     115.69","h4-cd-na   61.487     120.53","h4-cd-nc   64.296     118.47","h4-cd-nd   61.716     121.14","h4-cd-os   63.640     114.90","h4-cd-ss   42.456     119.97","h5-cd-n    62.738     115.70","h5-cd-na   61.227     121.55","h5-cd-nc   62.462     125.52","h5-cd-nd   61.266     122.92","h5-cd-os   63.111     116.83","h5-cd-ss   42.271     121.02","ha-cd-na   61.218     121.50","ha-cd-nc   64.154     118.88","ha-cd-nd   62.898     116.54","ha-cd-os   64.764     110.86","ha-cd-pc   54.856     121.76","ha-cd-ss   42.168     121.64","na-cd-nc   115.50     112.22","na-cd-nd   108.81     121.95","na-cd-nh   110.79     117.28","na-cd-ss   83.703     111.46","nc-cd-nd   114.18     115.83","nc-cd-nh   111.69     120.65","nc-cd-oh   112.66     121.12","nc-cd-os   114.07     116.74","nc-cd-ss   83.264     114.51","nd-cd-nd   107.60     125.70","nd-cd-nh   111.25     117.23","nd-cd-ss   79.922     122.64","nh-cd-nh   111.69     115.96","nh-cd-os   111.81     116.68","nh-cd-ss   80.147     121.81","n -cd-na   108.29     122.12","n -cd-nc   110.30     123.00","n -cd-nd   106.93     126.23","n -cd-nh   110.93     116.94","n -cd-ss   79.713     122.88","oh-cd-os   115.44     111.61","os-cd-ss   81.124     119.28","ss-cd-ss   63.639     121.37","ss-cd-sy   63.048     121.70","c2-ce-c3   66.042     122.53","c2-ce-ca   67.362     121.78","c2-ce-cc   67.560     123.32","c2-ce-ce   67.482     123.26","c2-ce-cg   68.647     122.09","c2-ce-cl   72.080     119.76","c2-ce-h4   49.154     124.55","c2-ce-ha   50.126     119.94","c2-ce-n1   91.289     118.23","c2-ce-n2   88.228     128.70","c2-ce-na   87.216     119.19","c2-ce-ne   88.464     118.32","c2-ce-oh   87.984     123.70","c2-ce-p2   81.422     118.24","c2-ce-pe   81.089     118.76","c2-ce-px   80.647     119.72","c2-ce-py   80.419     122.18","c2-ce-sx   63.052     119.21","c2-ce-sy   63.705     120.20","c3-ce-ca   64.464     119.24","c3-ce-cc   65.246     118.03","c3-ce-ce   65.430     117.12","c3-ce-cf   65.999     122.38","c3-ce-cg   66.008     117.22","c3-ce-n2   83.839     122.73","c3-ce-nf   84.370     120.68","c3-ce-nh   82.726     119.56","ca-ce-ca   65.741     117.83","ca-ce-cc   66.149     118.13","ca-ce-ce   65.684     119.54","ca-ce-cf   65.738     127.52","ca-ce-cl   72.181     114.59","ca-ce-h4   47.047     116.99","ca-ce-ha   47.444     115.13","ca-ce-n2   86.084     120.72","ca-ce-nf   85.534     121.71","ca-ce-nh   85.466     115.58","ca-ce-oh   86.291     116.10","ca-ce-os   85.838     115.91","ca-ce-ss   63.378     117.52","c -ce-c2   67.566     120.42","c -ce-c3   64.889     117.22","c -ce-c    64.277     122.23","c -ce-ca   65.478     118.28","cc-ce-cd   65.259     130.61","cc-ce-cf   66.704     126.14","c -ce-cd   67.092     120.77","c -ce-ce   65.150     120.98","c -ce-cf   65.856     126.41","c -ce-cg   66.500     118.42","cc-ce-h4   47.935     115.68","cc-ce-ha   48.006     115.44","c -ce-cl   71.821     115.47","cc-ce-n2   86.868     120.96","cc-ce-nh   85.299     118.05","c -ce-cy   74.704     88.440","cd-ce-ce   66.791     124.35","cd-ce-ha   50.638     114.95","ce-ce-ce   65.416     122.11","ce-ce-cf   67.119     124.24","ce-ce-cl   71.617     117.22","ce-ce-h4   47.341     118.13","ce-ce-ha   47.662     116.65","ce-ce-n1   84.049     127.15","ce-ce-n2   87.472     118.93","ce-ce-oh   86.685     116.85","cf-ce-cg   68.252     123.13","cf-ce-cy   62.247     137.58","cf-ce-h4   49.339     122.95","cf-ce-ha   50.352     118.22","cf-ce-n1   90.464     119.94","cf-ce-n    91.197     108.39","cf-ce-nh   87.337     121.38","cf-ce-oh   88.551     121.69","cg-ce-cg   68.393     116.52","cg-ce-ha   48.557     116.46","cg-ce-n1   87.835     119.50","cg-ce-n2   87.851     121.14","c -ce-ha   47.000     116.46","c -ce-n    83.338     118.45","c -ce-nh   85.341     115.36","c -ce-oh   86.196     115.76","c -ce-os   86.086     114.67","h4-ce-n1   64.863     116.64","h4-ce-n2   64.393     121.48","h4-ce-ne   62.153     115.65","ha-ce-n1   65.106     115.96","ha-ce-n2   64.979     119.51","ha-ce-ne   61.414     118.59","ha-ce-nh   62.516     114.99","ha-ce-p2   52.606     120.11","ha-ce-pe   52.651     119.33","ha-ce-px   52.873     117.90","ha-ce-py   53.346     117.99","ha-ce-sx   41.698     115.45","ha-ce-sy   42.578     114.86","n2-ce-nh   110.01     125.09","n2-ce-os   114.21     117.95","n2-ce-ss   81.512     117.23","ne-ce-ne   106.46     123.87","ne-ce-nh   111.31     113.64","nf-ce-nh   112.34     119.27","pe-ce-pe   97.908     129.79","py-ce-py   108.03     108.06","sx-ce-sx   61.727     120.32","sy-ce-sy   62.867     119.97","c2-cf-c3   66.048     122.53","c2-cf-ca   67.362     121.78","c2-cf-cd   67.560     123.32","c2-cf-cf   67.482     123.26","c2-cf-ch   68.647     122.09","c2-cf-ha   50.126     119.94","c2-cf-n2   88.228     128.70","c2-cf-nf   88.464     118.32","c2-cf-p2   81.422     118.24","c2-cf-pf   81.089     118.76","c2-cf-px   80.647     119.72","c2-cf-py   80.419     122.18","c2-cf-sx   63.052     119.21","c2-cf-sy   63.705     120.20","c3-cf-ca   64.468     119.24","c3-cf-cd   65.251     118.03","c3-cf-ce   66.005     122.38","c3-cf-cf   65.435     117.12","c3-cf-n2   83.846     122.73","ca-cf-ca   65.741     117.83","ca-cf-cc   64.611     130.88","ca-cf-cd   66.149     118.13","ca-cf-ce   65.738     127.52","ca-cf-ha   47.444     115.13","ca-cf-n2   86.084     120.72","ca-cf-ne   85.534     121.71","ca-cf-oh   86.291     116.10","c -cf-c2   67.566     120.42","c -cf-c3   64.893     117.22","c -cf-c    64.277     122.23","c -cf-cc   67.092     120.77","cc-cf-cf   66.791     124.35","c -cf-cd   66.092     117.82","c -cf-ce   65.856     126.41","cc-cf-ha   50.638     114.95","cd-cf-ce   66.704     126.14","cd-cf-ha   48.006     115.44","cd-cf-n2   86.868     120.96","ce-cf-cf   67.119     124.24","ce-cf-ch   68.252     123.13","ce-cf-ha   50.352     118.22","ce-cf-n    91.197     108.39","ce-cf-oh   88.551     121.69","cf-cf-cf   65.416     122.11","cf-cf-h4   47.341     118.13","cf-cf-ha   47.662     116.65","cf-cf-n1   84.049     127.15","cf-cf-n2   87.472     118.93","c -cf-ha   47.000     116.46","ch-cf-ch   68.393     116.52","ch-cf-ha   48.557     116.46","ch-cf-n1   87.835     119.50","c -cf-n2   88.177     114.41","c -cf-n    83.338     118.45","c -cf-nh   85.341     115.36","f -c -f    123.82     107.35","h4-cf-n2   64.393     121.48","h4-cf-ne   64.320     120.56","ha-cf-n1   65.106     115.96","ha-cf-n2   64.979     119.51","ha-cf-nf   61.414     118.59","ha-cf-nh   62.516     114.99","ha-cf-p2   52.606     120.11","ha-cf-pf   52.651     119.33","ha-cf-px   52.873     117.90","ha-cf-py   53.346     117.99","ha-cf-sx   41.698     115.45","ha-cf-sy   42.578     114.86","n2-cf-nh   110.01     125.09","nf-cf-nf   106.46     123.87","f -c -o    118.19     123.44","pf-cf-pf   97.908     129.79","py-cf-py   108.03     108.06","f -c -s    84.396     124.00","sx-cf-sx   61.727     120.32","sy-cf-sy   62.867     119.97","c1-cg-ca   58.572     179.57","c1-cg-cc   58.934     178.61","c1-cg-ce   58.989     178.05","c1-cg-cg   60.378     179.67","c1-cg-ne   79.305     170.02","c1-cg-pe   75.149     173.29","ca-cg-ch   58.741     179.43","ca-cg-n1   74.346     179.49","c -cg-c1   58.113     179.14","cc-cg-n1   74.809     178.62","ce-cg-ch   59.157     177.94","ce-cg-n1   74.894     177.97","n1-cg-ne   99.946     174.03","h4-c -o    66.570     120.70","h5-c -n    63.496     112.16","h5-c -o    65.930     123.65","ha-c -ha   37.443     115.61","ha-c -i    38.168     110.58","ha-c -n    63.490     112.37","ha-c -o    66.484     121.94","ha-c -oh   64.638     111.82","ha-c -os   64.813     110.34","ha-c -s    44.760     119.56","c1-ch-ca   58.522     179.57","c1-ch-cf   58.938     178.05","c1-ch-ch   60.316     179.67","c1-ch-nf   79.216     170.02","c1-ch-pf   75.117     173.29","ca-ch-cg   58.741     179.43","ca-ch-n1   74.346     179.49","c -ch-c1   58.066     179.14","cd-ch-n1   74.807     178.63","cf-ch-cg   59.157     177.94","cf-ch-n1   74.894     177.97","cg-ch-ch   60.571     179.58","n1-ch-nf   99.946     174.03","i -c -i    65.372     116.45","i -c -o    71.718     122.02","f -cl-f    0.000     87.500","n2-c -n2   110.77     110.31","n2-c -o    111.83     122.50","n4-c -n4   99.803     114.64","n4-c -o    106.61     118.83","nc-c -o    113.33     123.18","nd-c -o    113.33     123.18","ne-c -ne   113.08     110.31","ne-c -o    111.91     125.81","nf-c -nf   113.08     110.31","nf-c -o    111.91     125.81","n -c -n    112.42     113.56","n -c -nc   110.39     117.11","n -c -nd   110.39     117.11","n -c -ne   113.60     110.26","n -c -o    113.81     123.05","n -c -oh   113.91     112.82","no-c -no   102.62     109.28","no-c -o    104.11     125.36","n -c -os   115.48     109.22","n -c -s    82.398     124.05","n -c -sh   81.620     112.97","n -c -ss   82.496     110.29","oh-c -oh   116.27     110.56","oh-c -s    83.019     123.44","o -c -o    118.81     130.25","o -c -oh   115.74     122.10","o -c -os   114.82     123.25","o -c -p2   96.161     123.10","o -c -p3   97.971     120.79","o -c -p5   97.881     121.17","o -c -pe   95.623     123.02","o -c -pf   95.623     123.02","o -c -px   97.552     119.10","o -c -py   98.325     122.01","o -c -s4   76.764     121.15","o -c -s6   77.308     119.45","o -c -s    85.589     120.44","o -c -sh   79.543     122.05","os-c -os   115.28     111.29","o -c -ss   79.009     123.32","os-c -s    82.392     125.01","os-c -ss   82.286     111.40","o -c -sx   76.145     121.15","o -c -sy   77.559     119.32","p2-c -p2   100.07     113.75","p3-c -p3   99.122     118.04","p3-c -py   113.94     90.080","p5-c -p5   96.866     123.76","ca-cp-ca   68.877     118.38","ca-cp-cp   66.121     121.11","ca-cp-na   86.507     119.50","ca-cp-nb   87.071     121.62","cp-cp-cp   74.761     90.000","cp-cp-cq   64.283     124.27","cp-cp-nb   86.053     116.61","pe-c -pe   99.485     113.77","pf-c -pf   99.485     113.77","nb-cp-nb   110.03     125.79","py-c -py   97.618     123.80","ca-cq-ca   68.877     118.38","ca-cq-cq   66.121     121.11","ca-cq-nb   87.071     121.62","cp-cq-cq   64.278     124.29","cq-cq-cq   74.761     90.000","cq-cq-nb   86.053     116.61","s4-c -s4   63.122     108.81","s6-c -s6   61.200     115.75","sh-c -sh   63.799     115.33","s -c -s    65.463     126.50","s -c -sh   63.925     122.65","s -c -ss   63.724     123.19","ss-c -ss   64.515     112.42","sx-c -sx   62.622     108.80","sy-c -sy   61.356     115.78","c2-cu-cx   61.131     148.50","c -cu-cu   98.040     62.600","cu-cu-cx   105.36     50.800","cu-cu-ha   46.590     147.73","cv-cv-cy   75.476     94.410","cv-cv-ha   47.789     133.70","cx-cv-cx   87.395     63.900","cy-cv-ha   43.281     132.14","c1-cx-cx   65.298     119.57","c2-cx-cx   64.271     120.30","c2-cx-h1   47.059     115.86","c2-cx-hc   47.215     115.15","c2-cx-os   83.614     116.55","c3-cx-c3   64.915     114.24","c3-cx-cx   63.608     120.10","c3-cx-h1   46.234     115.32","c3-cx-hc   46.430     114.39","c3-cx-n3   81.063     118.50","c3-cx-os   82.886     115.68","ca-cx-cx   63.720     121.95","ca-cx-h1   47.143     114.70","ca-cx-hc   47.377     113.62","ca-cx-oh   86.728     112.93","ca-cx-os   82.823     118.31","c -cx-c3   64.445     117.47","cc-cx-cx   64.711     119.62","cc-cx-hc   47.813     113.93","c -cx-cx   64.620     117.97","cd-cx-cx   64.711     119.62","c -cx-h1   46.552     116.55","c -cx-hc   46.546     116.63","cl-cx-cl   82.588     110.55","cl-cx-cx   70.087     119.85","cl-cx-h1   48.861     111.43","cl-cx-hc   47.924     115.80","c -cx-os   83.552     115.59","cu-cx-cu   95.990     54.600","cu-cx-cx   92.184     58.450","cu-cx-hc   46.510     118.57","cx-cx-cx   90.424     60.000","cx-cx-cy   69.603     100.53","cx-cx-f    85.391     118.55","cx-cx-h1   45.959     118.70","cx-cx-hc   46.163     117.70","cx-cx-hx   45.802     119.61","cx-cx-n3   114.89     59.590","cx-cx-na   79.232     126.02","cx-cx-nh   115.86     59.170","cx-cx-os   116.59     59.090","cy-cx-hc   44.429     125.43","f -cx-f    120.88     106.90","f -cx-h1   65.454     111.68","f -cx-hc   65.300     112.30","h1-cx-h1   37.880     115.46","h1-cx-n3   59.281     116.47","h1-cx-n    60.648     115.05","h1-cx-na   61.785     108.36","h1-cx-nh   59.869     116.29","h1-cx-os   60.853     114.93","h2-cx-h2   37.352     119.43","h2-cx-n2   58.708     117.18","hc-cx-hc   38.120     114.43","hc-cx-os   61.092     114.10","hx-cx-n4   58.913     114.47","n2-cx-n2   157.39     50.160","n -cx-oh   107.55     119.75","n -cx-os   141.31     65.980","oh-cx-oh   116.88     107.85","oh-cx-os   108.50     118.12","os-cx-os   106.73     116.05","c2-cy-cy   68.568     100.40","c3-cy-c3   65.146     111.44","c3-cy-cy   62.618     118.70","c3-cy-h1   46.561     111.78","c3-cy-hc   46.907     110.14","c3-cy-n3   82.158     113.65","c3-cy-n    86.069     104.13","c3-cy-os   83.640     112.31","c -cy-c3   63.261     116.71","cc-cy-cy   62.477     121.22","c -cy-cy   73.514     85.090","cd-cy-cy   62.477     121.22","ce-cy-h2   45.874     117.40","ce-cy-n    94.195     87.940","ce-cy-ss   60.454     120.54","c -cy-h1   45.784     113.03","c -cy-hc   46.135     111.32","cl-cy-cy   69.535     117.01","cl-cy-h1   49.261     106.59","cl-cy-hc   47.632     114.00","c -cy-n    80.522     117.34","c -cy-os   82.061     115.00","cv-cy-cy   73.645     86.710","cv-cy-hc   46.478     114.42","cx-cy-cy   68.163     101.23","cx-cy-hc   45.715     118.30","cy-cy-cy   72.002     88.400","cy-cy-f    85.702     112.87","cy-cy-h1   45.598     113.24","cy-cy-h2   44.908     116.78","cy-cy-hc   45.290     114.79","cy-cy-n3   92.778     87.580","cy-cy-n    91.445     90.630","cy-cy-na   80.160     119.56","cy-cy-oh   82.786     114.19","cy-cy-os   83.069     111.77","cy-cy-s6   60.829     117.22","cy-cy-ss   60.567     118.40","h1-cy-h1   38.688     109.46","h1-cy-n3   59.591     113.93","h1-cy-n    60.615     111.28","h1-cy-oh   62.604     111.49","h1-cy-os   62.029     110.13","h1-cy-s6   41.611     111.62","h2-cy-n    59.772     114.50","h2-cy-os   62.315     109.19","h2-cy-s6   41.906     110.01","h2-cy-ss   41.997     109.77","hc-cy-hc   38.780     108.98","n -cy-os   109.57     107.42","n -cy-s6   82.361     103.18","n -cy-ss   81.655     105.13","nh-cz-nh   112.56     120.14","br-n1-c1   52.125     180.00","c1-n1-c1   65.921     179.92","c1-n1-c2   61.737     177.73","c1-n1-c3   57.795     177.72","c1-n1-ca   60.455     179.99","c1-n1-cl   62.197     179.95","c1-n1-f    73.857     179.96","c1-n1-hn   45.538     179.98","c1-n1-i    49.085     179.95","c1-n1-n1   83.205     180.00","c1-n1-n2   81.640     171.56","c1-n1-n3   76.060     175.59","c1-n1-n4   74.800     179.69","c1-n1-na   75.122     180.00","c1-n1-nh   76.286     176.35","c1-n1-o    77.945     179.95","c1-n1-oh   78.300     174.31","c1-n1-os   77.399     176.61","c1-n1-p2   70.987     172.83","c1-n1-p3   71.573     173.51","c1-n1-p4   70.741     173.64","c1-n1-p5   74.438     177.28","c1-n1-s2   61.878     178.11","c1-n1-s4   56.730     169.60","c1-n1-s    54.789     179.99","c1-n1-s6   63.372     175.92","c1-n1-sh   57.243     174.25","c1-n1-ss   56.948     176.06","c2-n1-n1   77.250     180.00","c2-n1-o    91.430     116.94","c2-n1-s    66.557     118.00","c3-n1-n1   72.180     180.00","ca-n1-n1   76.091     180.00","ce-n1-o    89.183     122.40","ce-n1-s    66.690     117.34","cf-n1-o    89.183     122.40","cf-n1-s    66.690     117.34","cl-n1-n1   77.983     179.94","f -n1-n1   92.867     179.93","hn-n1-n1   57.688     179.91","i -n1-n1   61.297     179.94","n1-n1-n1   105.09     179.97","n1-n1-n2   102.54     172.85","n1-n1-n3   95.850     175.09","n1-n1-n4   94.056     179.91","n1-n1-na   94.541     179.97","n1-n1-nh   96.108     176.00","n1-n1-o    98.200     179.94","n1-n1-oh   98.761     173.77","n1-n1-os   97.594     176.12","n1-n1-p2   88.474     174.71","n1-n1-p3   89.510     174.27","n1-n1-s    68.668     180.00","n1-n1-sh   71.618     175.07","n1-n1-ss   71.507     175.61","o -n1-p2   107.30     116.05","p2-n1-s    83.718     119.93","br-n2-br   64.457     106.60","br-n2-c2   60.247     112.40","br-n2-n2   76.071     110.42","br-n2-o    74.480     114.47","br-n2-p2   82.651     111.03","br-n2-s    63.537     115.78","c1-n2-c1   77.425     121.10","c1-n2-c3   60.897     151.88","c1-n2-cl   68.804     118.80","c1-n2-hn   52.343     126.50","c1-n2-n2   97.203     113.40","c1-n2-o    99.262     113.59","c1-n2-p2   88.534     119.57","c1-n2-s    71.943     117.67","c2-n2-c2   73.202     118.18","c2-n2-c3   68.517     115.30","c2-n2-ca   72.054     119.94","c2-n2-cl   70.470     112.64","c2-n2-f    90.773     108.14","c2-n2-hn   53.185     110.80","c2-n2-i    54.902     114.74","c2-n2-n1   94.708     115.09","c2-n2-n2   98.476     103.59","c2-n2-n3   89.963     118.14","c2-n2-n4   78.566     112.22","c2-n2-n    88.873     117.93","c2-n2-na   88.734     117.58","c2-n2-nh   89.294     117.61","c2-n2-no   86.019     118.02","c2-n2-o    94.405     116.94","c2-n2-oh   90.358     111.12","c2-n2-os   90.019     110.96","c2-n2-p2   88.774     116.00","c2-n2-p3   80.914     119.30","c2-n2-p4   82.737     118.77","c2-n2-s4   70.138     112.29","c2-n2-s6   70.821     116.24","c2-n2-s    70.719     118.00","c2-n2-sh   64.926     115.48","c2-n2-ss   66.888     118.04","c3-n2-c3   66.122     110.70","c3-n2-ca   68.205     115.05","c3-n2-ce   67.437     118.67","c3-n2-cf   67.437     118.67","c3-n2-hn   45.854     118.40","c3-n2-n1   86.587     116.10","c3-n2-n2   87.844     110.84","c3-n2-nh   86.138     109.99","c3-n2-o    88.263     112.40","c3-n2-p2   85.879     114.21","c3-n2-s6   68.328     113.84","c3-n2-s    67.797     116.72","ca-n2-ca   73.899     112.20","ca-n2-hn   50.447     120.00","ca-n2-n2   93.256     113.53","ca-n2-o    93.893     116.00","ca-n2-p2   87.640     118.11","ca-n2-s    69.770     120.11","c -n2-c2   68.290     120.97","c -n2-c    64.555     123.80","c -n2-ca   67.993     120.50","cc-n2-cl   69.467     115.79","cc-n2-hn   52.795     111.25","cc-n2-na   91.793     109.24","cc-n2-nh   88.704     118.47","cd-n2-cl   69.467     115.79","cd-n2-hn   52.795     111.25","ce-n2-hn   52.954     111.00","ce-n2-n    88.686     117.98","ce-n2-nh   88.846     118.34","ce-n2-o    96.153     112.16","ce-n2-oh   89.527     112.79","ce-n2-os   89.131     112.79","ce-n2-s    71.153     116.28","cf-n2-hn   52.942     111.05","cf-n2-n    88.686     117.98","cf-n2-nh   88.846     118.34","cf-n2-o    96.153     112.16","cf-n2-oh   89.527     112.79","cf-n2-os   89.131     112.79","cf-n2-s    71.153     116.28","cl-n2-n1   90.032     108.70","cl-n2-n2   89.183     110.47","cl-n2-o    87.927     114.03","cl-n2-p2   93.146     112.98","cl-n2-s    72.639     115.77","cx-n2-n2   113.93     64.920","f -n2-n2   110.86     114.60","f -n2-o    114.53     110.10","f -n2-p2   113.30     107.10","f -n2-s    88.996     110.73","hn-n2-hn   38.294     120.00","hn-n2-n1   67.682     114.10","hn-n2-n2   69.032     105.01","hn-n2-ne   67.706     108.56","hn-n2-nf   67.706     108.56","hn-n2-o    70.317     107.37","hn-n2-p2   59.815     112.09","hn-n2-p4   55.602     111.33","hn-n2-p5   57.476     122.34","hn-n2-pe   62.556     111.41","hn-n2-pf   62.556     111.41","hn-n2-s2   47.686     115.80","hn-n2-s4   46.643     111.21","hn-n2-s    49.437     108.17","hn-n2-s6   48.367     111.17","i -n2-n2   69.513     111.79","i -n2-o    67.472     116.82","i -n2-p2   77.614     113.26","i -n2-s    59.644     116.85","n1-n2-n1   122.83     112.00","n2-n2-n1   95.438     180.00","n2-n2-n2   120.66     109.49","n2-n2-n3   117.96     108.88","n2-n2-n4   101.20     106.45","n2-n2-na   114.28     112.23","n2-n2-nh   115.31     111.70","n2-n2-no   114.14     105.97","n2-n2-o    122.44     110.43","n2-n2-oh   113.47     111.51","n2-n2-os   114.57     108.38","n2-n2-p2   114.89     109.15","n2-n2-p3   104.21     113.05","n2-n2-p4   103.76     118.77","n2-n2-p5   114.54     110.46","n2-n2-s4   90.072     107.30","n2-n2-s6   90.924     111.25","n2-n2-s    89.630     115.91","n2-n2-sh   83.010     111.10","n2-n2-ss   86.115     112.14","n3-n2-n3   112.19     115.07","n3-n2-o    117.21     114.00","n3-n2-p2   110.50     115.34","n3-n2-s    87.944     117.13","n4-n2-n4   92.222     106.70","n4-n2-o    99.103     112.20","n4-n2-p2   101.38     113.07","n4-n2-s    78.497     118.50","na-n2-na   113.06     107.00","na-n2-o    115.58     113.09","na-n2-p2   107.83     119.16","na-n2-s    86.691     118.26","ne-n2-nh   114.30     113.34","ne-n2-o    122.27     110.31","ne-n2-s    89.426     116.22","nf-n2-nh   114.30     113.34","nf-n2-o    122.27     110.31","nf-n2-s    89.426     116.22","nh-n2-nh   107.42     121.20","nh-n2-o    116.02     113.85","nh-n2-p2   108.34     118.83","nh-n2-s    87.530     116.90","n -n2-n2   116.77     108.16","n -n2-o    114.95     115.11","no-n2-no   109.48     103.70","no-n2-o    118.56     100.76","no-n2-p2   109.50     111.95","n -n2-p2   108.85     117.30","n -n2-s    87.790     115.74","oh-n2-oh   114.00     101.70","oh-n2-p2   109.13     115.11","oh-n2-s    86.961     116.08","o -n2-o    122.33     115.37","o -n2-oh   114.77     112.15","o -n2-os   115.13     110.35","o -n2-p2   112.23     116.08","o -n2-p3   104.35     113.43","o -n2-p4   107.96     110.61","o -n2-p5   116.12     109.11","o -n2-pe   107.81     134.56","o -n2-pf   107.81     134.56","o -n2-s4   90.054     108.91","o -n2-s6   91.703     111.34","o -n2-s    89.978     117.18","o -n2-sh   81.901     114.98","os-n2-os   108.66     110.29","os-n2-p2   111.26     110.20","o -n2-ss   85.259     115.77","os-n2-s    88.194     112.23","p2-n2-p2   113.18     116.80","p2-n2-p3   103.99     124.48","p2-n2-p4   103.83     128.37","p2-n2-p5   110.28     123.47","p2-n2-s4   89.884     112.10","p2-n2-s6   90.002     115.70","p2-n2-s    89.517     117.84","p2-n2-sh   83.828     118.45","p2-n2-ss   85.455     120.43","p3-n2-p3   101.43     120.40","p3-n2-s    83.445     120.86","p4-n2-s    81.102     131.84","p5-n2-p5   111.80     120.60","p5-n2-s    88.930     119.89","pe-n2-s    92.311     115.73","pf-n2-s    92.311     115.73","s4-n2-s4   67.822     119.18","s4-n2-s6   68.983     119.18","s6-n2-s6   70.275     119.18","sh-n2-sh   61.611     123.93","sh-n2-ss   63.026     123.93","s -n2-s    70.359     120.88","s -n2-s4   71.109     113.00","s -n2-s6   70.436     119.61","s -n2-sh   65.341     122.05","s -n2-ss   68.418     118.19","ss-n2-ss   64.662     123.93","br-n3-br   67.124     107.15","br-n3-c3   63.925     106.93","c1-n3-c1   68.156     123.34","c1-n3-f    91.888     104.70","c1-n3-hn   50.216     114.78","c1-n3-o    89.192     116.63","c2-n3-c2   68.168     124.68","c2-n3-hn   49.470     119.38","c3-n3-c3   65.697     112.35","c3-n3-cl   72.005     107.23","c3-n3-cx   64.536     116.00","c3-n3-cy   63.919     117.55","c3-n3-f    88.810     103.13","c3-n3-hn   47.782     109.29","c3-n3-i    60.375     108.48","c3-n3-n2   83.514     118.75","c3-n3-n3   83.494     110.80","c3-n3-n4   84.250     109.65","c3-n3-n    84.170     111.71","c3-n3-nh   83.840     111.77","c3-n3-no   82.437     116.93","c3-n3-o    86.116     113.31","c3-n3-oh   85.913     106.49","c3-n3-os   85.469     105.80","c3-n3-p3   79.872     119.67","c3-n3-p5   81.775     119.86","c3-n3-s4   62.997     114.49","c3-n3-s6   64.550     116.55","c3-n3-s    63.268     110.02","c3-n3-sh   63.898     112.70","c3-n3-ss   63.312     116.25","c3-n3-sy   64.295     115.25","cl-n3-cl   80.378     108.28","cl-n3-hn   48.266     104.39","cl-n3-n3   90.354     107.65","cx-n3-cx   89.029     60.730","cx-n3-hn   47.500     109.83","cx-n3-p5   81.827     119.41","cx-n3-py   80.259     121.75","cy-n3-cy   72.263     91.110","cy-n3-hn   47.059     110.67","f -n3-f    115.77     102.22","f -n3-hn   65.935     99.800","hn-n3-hn   40.828     106.40","hn-n3-i    36.749     109.98","hn-n3-n1   64.085     110.17","hn-n3-n2   63.293     115.94","hn-n3-n3   61.180     107.68","hn-n3-n4   61.852     106.91","hn-n3-n    62.520     108.12","hn-n3-na   61.963     107.89","hn-n3-nh   62.016     108.31","hn-n3-no   63.767     104.78","hn-n3-o    65.058     113.32","hn-n3-oh   63.840     102.30","hn-n3-os   62.667     102.75","hn-n3-p2   55.368     120.26","hn-n3-p3   54.032     116.89","hn-n3-p4   56.121     113.05","hn-n3-p5   56.803     114.32","hn-n3-s4   42.895     109.14","hn-n3-s    41.811     109.47","hn-n3-s6   45.126     109.60","hn-n3-sh   43.414     108.67","hn-n3-ss   43.417     110.83","hn-n3-sy   44.457     109.50","i -n3-i    65.458     111.27","n1-n3-n1   111.35     113.21","n2-n3-n2   110.44     118.73","n2-n3-o    113.35     114.91","n3-n3-n3   107.91     105.71","n4-n3-n4   104.99     113.48","n4-n3-nh   108.59     107.14","na-n3-na   106.43     112.00","nh-n3-nh   109.15     107.15","n -n3-n    108.33     110.55","no-n3-no   106.58     115.26","oh-n3-oh   109.19     107.18","o -n3-o    109.29     126.14","o -n3-p2   106.89     117.02","o -n3-p4   105.67     116.65","o -n3-s4   80.957     114.09","o -n3-s6   84.368     113.80","o -n3-s    77.548     119.81","os-n3-os   107.57     106.52","p2-n3-p2   103.05     130.13","p3-n3-p3   104.14     118.74","p4-n3-p4   107.25     116.35","p5-n3-p5   107.60     119.42","s4-n3-s4   62.022     120.02","s4-n3-s6   63.190     120.95","s6-n3-s6   65.471     118.54","sh-n3-sh   62.936     118.63","sh-n3-ss   62.938     119.67","s -n3-s    58.040     131.36","ss-n3-ss   63.249     119.57","br-n4-br   65.719     114.82","br-n4-hn   41.251     108.44","c1-n4-c1   67.454     113.87","c1-n4-hn   48.997     110.19","c2-n4-c2   63.556     112.58","c2-n4-c3   64.050     110.96","c2-n4-hn   46.094     110.37","c3-n4-c3   64.460     109.66","c3-n4-ca   64.770     110.53","c3-n4-cc   64.438     111.04","c3-n4-cl   71.792     108.04","c3-n4-hn   46.193     110.11","c3-n4-n3   83.568     107.70","c3-n4-n4   79.845     114.07","c3-n4-n    82.738     109.74","c3-n4-nh   81.141     111.73","c3-n4-no   81.756     109.08","c3-n4-o    84.145     110.52","c3-n4-oh   82.047     113.73","c3-n4-os   83.903     107.42","c3-n4-p2   74.897     112.52","c3-n4-p3   77.458     110.73","c3-n4-p5   78.172     113.22","c3-n4-s4   58.766     108.23","c3-n4-s6   59.297     111.56","c3-n4-s    60.776     113.55","c3-n4-sh   60.690     115.81","c3-n4-ss   61.231     113.68","ca-n4-ca   64.228     114.48","ca-n4-hn   46.901     110.50","c -n4-c    63.305     108.61","c -n4-hn   44.970     111.12","cl-n4-cl   79.101     114.91","cl-n4-hn   48.065     108.87","f -n4-f    120.49     109.05","f -n4-hn   67.122     108.39","hn-n4-hn   40.020     108.30","hn-n4-i    37.762     108.72","hn-n4-n1   63.803     109.39","hn-n4-n2   52.071     109.68","hn-n4-n3   60.801     110.40","hn-n4-n4   59.235     108.66","hn-n4-n    61.091     109.08","hn-n4-na   60.973     109.09","hn-n4-nh   59.568     109.92","hn-n4-no   60.590     104.38","hn-n4-o    63.200     111.35","hn-n4-oh   62.612     108.09","hn-n4-os   61.427     109.39","hn-n4-p2   48.678     110.50","hn-n4-p3   50.742     109.89","hn-n4-p4   48.617     111.33","hn-n4-p5   52.339     110.00","hn-n4-py   48.319     117.89","hn-n4-s4   37.298     110.10","hn-n4-s    41.320     106.89","hn-n4-s6   38.875     108.94","hn-n4-sh   41.549     108.56","hn-n4-ss   41.406     109.17","i -n4-i    64.315     118.49","n1-n4-n1   111.79     110.67","n2-n4-n2   91.394     108.64","n3-n4-n3   106.12     111.07","n4-n4-n4   100.29     115.49","na-n4-na   101.91     119.60","nh-n4-nh   104.31     109.38","n -n4-n    102.55     118.62","oh-n4-oh   109.83     108.19","o -n4-o    106.84     120.97","os-n4-os   110.15     104.40","p2-n4-p2   94.721     113.91","p3-n4-p3   94.786     121.38","p5-n4-p5   103.70     107.02","py-n4-py   123.55     69.790","s4-n4-s4   56.264     115.43","s6-n4-s6   59.515     109.51","sh-n4-sh   62.034     112.59","s -n4-s    58.304     124.55","ss-n4-ss   62.955     109.20","br-na-br   61.086     123.00","br-na-c2   64.788     100.48","br-na-ca   58.177     124.81","br-na-cc   58.230     124.62","br-na-cd   58.230     124.62","br-na-nc   74.547     119.42","br-na-nd   74.550     119.42","br-na-os   79.164     104.99","br-na-p2   78.377     121.01","br-na-pc   78.871     120.26","br-na-pd   78.871     120.26","br-na-ss   63.599     112.28","c1-na-c1   69.174     117.20","c1-na-c2   65.944     125.20","c1-na-ca   67.645     120.57","c1-na-cc   67.523     121.35","c1-na-cd   67.523     121.35","c1-na-nc   85.715     120.24","c1-na-nd   85.768     120.24","c1-na-os   87.875     106.96","c1-na-p2   79.771     122.25","c1-na-pc   80.652     121.48","c1-na-pd   80.652     121.48","c1-na-ss   63.670     118.30","c2-na-c2   69.273     110.37","c2-na-c3   65.723     117.20","c2-na-ca   65.505     124.97","c2-na-cc   65.181     126.55","c2-na-cd   65.181     126.55","c2-na-cl   73.039     101.01","c2-na-f    90.731     103.11","c2-na-hn   47.660     119.28","c2-na-i    62.480     106.74","c2-na-n1   83.043     124.81","c2-na-n2   82.486     125.00","c2-na-n3   81.036     124.80","c2-na-n4   81.740     121.32","c2-na-n    81.447     124.70","c2-na-na   81.658     124.60","c2-na-nc   84.246     120.80","c2-na-nd   84.294     120.80","c2-na-nh   81.563     124.98","c2-na-no   80.798     124.20","c2-na-o    85.559     125.90","c2-na-oh   82.136     123.90","c2-na-os   85.429     110.33","c2-na-p2   79.329     122.14","c2-na-p3   77.626     126.10","c2-na-p4   84.849     125.00","c2-na-p5   79.565     125.10","c2-na-pc   80.116     121.56","c2-na-pd   80.116     121.56","c2-na-s4   59.943     124.90","c2-na-s6   61.964     124.40","c2-na-s    60.479     125.80","c2-na-sh   61.837     125.10","c2-na-ss   64.023     115.53","c3-na-c3   62.214     125.59","c3-na-ca   64.155     124.36","c3-na-cc   63.695     126.46","c3-na-cd   63.695     126.46","c3-na-cp   65.414     119.62","c3-na-n2   82.460     119.24","c3-na-n    83.711     112.88","c3-na-nc   82.430     120.18","c3-na-nd   82.472     120.18","c3-na-os   86.002     104.39","c3-na-p2   78.161     123.12","c3-na-pc   79.034     122.11","c3-na-pd   79.034     122.11","c3-na-sh   65.096     110.28","c3-na-ss   64.618     110.87","ca-na-ca   67.261     120.05","ca-na-cc   69.377     113.15","ca-na-cd   69.377     113.15","ca-na-cl   65.846     124.79","ca-na-cp   67.035     120.86","ca-na-cx   64.141     124.59","ca-na-f    85.915     116.40","ca-na-hn   46.979     125.54","ca-na-i    58.530     121.62","ca-na-n2   85.072     119.07","ca-na-n4   82.602     120.19","ca-na-n    82.849     122.00","ca-na-na   82.443     123.76","ca-na-nb   84.426     122.64","ca-na-nc   85.867     117.85","ca-na-nd   85.918     117.85","ca-na-nh   82.258     124.41","ca-na-o    88.288     120.17","ca-na-oh   83.969     120.05","ca-na-os   86.259     109.46","ca-na-p2   78.367     125.85","ca-na-p3   78.367     124.38","ca-na-p4   85.239     124.97","ca-na-p5   80.389     123.30","ca-na-pc   80.162     122.13","ca-na-pd   80.162     122.13","ca-na-py   75.307     140.88","ca-na-s4   62.021     117.23","ca-na-s6   63.097     120.69","ca-na-s    60.676     125.64","ca-na-sh   61.938     125.44","ca-na-ss   60.549     129.92","cc-na-cc   70.492     109.90","cc-na-cd   65.316     128.01","cc-na-ce   64.694     126.61","cc-na-cl   65.922     124.61","cc-na-f    85.431     118.03","cc-na-hn   47.101     125.50","cc-na-i    57.570     125.70","cc-na-n2   84.478     121.09","cc-na-n4   82.458     120.91","cc-na-n    87.346     110.05","cc-na-na   84.774     117.36","cc-na-nc   88.067     112.36","cc-na-nd   83.137     126.23","cc-na-nh   82.640     123.59","cc-na-no   81.621     123.44","cc-na-o    86.644     125.21","cc-na-oh   83.278     122.38","cc-na-os   83.586     116.86","cc-na-p2   78.409     125.86","cc-na-p3   78.138     125.25","cc-na-p4   84.394     127.73","cc-na-p5   79.988     124.70","cc-na-s4   61.070     121.03","cc-na-s6   62.402     123.55","cc-na-s    60.705     125.66","cc-na-sh   62.346     123.96","cc-na-ss   62.745     121.13","cd-na-cd   70.492     109.90","cd-na-cl   65.922     124.61","cd-na-f    85.431     118.03","cd-na-hn   47.101     125.50","cd-na-i    57.570     125.70","cd-na-n2   84.478     121.09","cd-na-n4   82.458     120.91","cd-na-n    87.346     110.05","cd-na-na   84.774     117.36","cd-na-nc   83.088     126.23","cd-na-nd   88.120     112.36","cd-na-nh   82.624     123.64","cd-na-no   81.621     123.44","cd-na-o    86.644     125.21","cd-na-oh   83.278     122.38","cd-na-os   83.586     116.86","cd-na-p2   78.409     125.86","cd-na-p3   78.138     125.25","cd-na-p4   84.394     127.73","cd-na-p5   79.988     124.70","cd-na-s4   61.070     121.03","cd-na-s6   62.402     123.55","cd-na-s    60.705     125.66","cd-na-sh   62.346     123.96","cd-na-ss   62.745     121.13","cl-na-cl   73.099     122.80","cl-na-nc   84.560     119.36","cl-na-nd   84.574     119.36","cl-na-os   88.543     106.58","cl-na-p2   86.459     121.29","cl-na-pc   87.107     120.51","cl-na-pd   87.107     120.51","cl-na-ss   70.427     111.91","f -na-f    106.38     120.20","f -na-nc   107.85     118.05","f -na-nd   107.91     118.05","f -na-os   111.49     103.86","f -na-p2   101.52     119.95","f -na-pc   102.64     119.10","f -na-pd   102.64     119.10","f -na-ss   83.972     108.01","hn-na-hn   39.315     116.80","hn-na-n    61.525     111.44","hn-na-nc   61.377     119.55","hn-na-nd   61.443     119.55","hn-na-os   62.765     102.12","hn-na-p2   52.077     122.52","hn-na-pc   52.878     121.48","hn-na-pd   52.878     121.48","hn-na-ss   42.530     113.95","i -na-i    63.587     124.20","i -na-nc   73.745     120.03","i -na-nd   73.742     120.03","i -na-os   77.062     109.91","i -na-p2   78.740     122.28","i -na-pc   79.219     121.40","i -na-pd   79.219     121.40","i -na-ss   62.502     118.40","n2-na-n2   108.25     116.71","n2-na-nc   107.23     119.96","n2-na-nd   107.30     119.96","n2-na-os   107.57     111.53","n2-na-p2   98.756     124.88","n2-na-pc   100.21     123.18","n2-na-pd   100.21     123.18","n2-na-ss   77.611     124.64","n3-na-n3   101.15     124.00","n4-na-n4   105.46     111.70","n4-na-nc   106.05     116.44","n4-na-nd   106.10     116.44","n4-na-os   109.49     102.97","n4-na-p2   98.207     123.56","n4-na-pc   99.557     121.98","n4-na-pd   99.557     121.98","na-na-na   102.68     123.60","na-na-nc   106.02     119.64","na-na-nd   106.08     119.64","na-na-os   107.41     109.47","na-na-p2   99.520     121.72","na-na-pc   100.60     120.91","na-na-pd   100.60     120.91","na-na-ss   79.845     116.50","nc-na-nc   109.39     116.30","nc-na-nd   106.54     122.76","nc-na-nh   105.66     120.55","nc-na-no   104.82     119.21","nc-na-o    110.78     122.79","nc-na-oh   106.56     119.22","nc-na-os   104.24     119.65","nc-na-p2   100.91     119.99","nc-na-p3   100.27     120.07","nc-na-p4   109.78     119.77","nc-na-p5   102.96     118.95","nc-na-pc   102.28     118.66","nc-na-s4   77.292     119.20","nc-na-s6   79.850     119.24","nc-na-s    77.325     122.26","nc-na-sh   79.494     120.50","nc-na-ss   79.073     120.50","nd-na-nd   109.52     116.30","nd-na-nh   105.72     120.55","nd-na-no   104.88     119.21","nd-na-o    110.87     122.79","nd-na-oh   106.62     119.22","nd-na-os   104.29     119.65","nd-na-p2   100.94     119.99","nd-na-p3   100.29     120.07","nd-na-p4   109.83     119.77","nd-na-p5   102.99     118.95","nd-na-pd   102.30     118.66","nd-na-s4   77.307     119.20","nd-na-s6   79.870     119.24","nd-na-s    77.342     122.26","nd-na-sh   79.514     120.50","nd-na-ss   79.092     120.50","nh-na-nh   102.76     123.60","nh-na-os   106.53     111.37","nh-na-p2   99.889     120.86","nh-na-pc   100.84     120.38","nh-na-pd   100.84     120.38","nh-na-ss   81.320     112.35","n -na-n    102.16     123.80","n -na-nc   105.68     119.85","n -na-nd   105.74     119.85","no-na-no   100.60     122.80","no-na-os   107.65     106.55","no-na-pc   100.33     120.11","no-na-pd   100.33     120.11","n -na-os   109.60     104.71","no-na-ss   79.903     114.95","n -na-p2   99.572     121.35","n -na-pc   100.61     120.64","n -na-pd   100.61     120.64","n -na-ss   79.899     116.10","oh-na-oh   103.90     122.20","oh-na-p2   100.05     120.76","oh-na-pc   101.13     119.99","oh-na-pd   101.13     119.99","oh-na-ss   81.173     113.04","o -na-o    114.87     126.20","o -na-os   108.11     118.78","o -na-p2   100.97     122.80","o -na-pc   102.06     122.34","o -na-pd   102.06     122.34","os-na-os   108.37     104.45","os-na-p2   100.39     117.86","os-na-p3   105.93     104.70","os-na-p5   104.73     111.41","os-na-pc   100.24     119.91","os-na-pd   100.24     119.91","os-na-s4   81.006     105.88","os-na-s6   81.137     112.00","os-na-ss   81.670     109.64","p2-na-p2   102.08     120.91","p2-na-p3   100.10     124.80","p2-na-p5   101.77     123.99","p2-na-pc   102.65     120.72","p2-na-pd   102.65     120.72","p2-na-s4   78.032     122.47","p2-na-s6   79.617     122.50","p2-na-s    78.874     121.85","p2-na-sh   79.900     121.75","p2-na-ss   79.600     121.88","p3-na-p3   99.027     126.60","p3-na-pc   101.18     123.32","p3-na-pd   101.18     123.32","p5-na-p5   102.55     124.60","p5-na-pc   102.83     122.69","p5-na-pd   102.83     122.69","p5-na-ss   81.516     118.52","pc-na-pc   103.14     120.78","pc-na-s4   78.694     121.51","pc-na-s6   80.329     121.55","pc-na-s    79.371     121.47","pc-na-sh   80.524     121.08","pc-na-ss   80.219     121.20","pd-na-pd   103.14     120.78","pd-na-s4   78.694     121.51","pd-na-s6   80.329     121.55","pd-na-s    79.371     121.47","pd-na-sh   80.524     121.08","pd-na-ss   80.219     121.20","py-na-py   129.63     78.250","s4-na-s4   59.656     124.20","s4-na-s6   63.782     112.86","s4-na-ss   63.885     111.92","s6-na-s6   62.342     123.20","s6-na-ss   63.225     119.10","sh-na-sh   62.052     124.60","sh-na-ss   63.339     118.79","s -na-s    60.168     126.00","s -na-ss   64.260     112.49","ss-na-ss   64.658     113.24","sy-na-sy   62.187     123.20","ca-nb-ca   70.356     117.22","ca-nb-cp   70.116     118.05","ca-nb-cq   70.116     118.05","ca-nb-nb   87.237     120.05","cp-nb-nb   86.918     120.96","nb-nb-nb   109.02     121.04","br-n -br   67.176     116.20","br-n -c    62.729     121.25","br-n -ca   63.323     118.19","br-n -cc   63.525     118.19","br-n -cd   63.525     118.19","c1-n -c1   75.677     102.69","c1-n -ca   68.108     118.88","c1-n -cc   68.972     118.88","c1-n -cd   68.972     118.88","c2-n -c2   67.455     116.75","c2-n -c3   64.992     120.10","c2-n -ca   67.208     116.54","c2-n -cc   67.963     116.54","c2-n -cd   67.963     116.54","c2-n -hn   47.988     117.90","c3-n -c3   64.880     115.64","c3-n -ca   64.801     119.83","c3-n -cc   65.172     120.85","c3-n -cd   65.172     120.85","c3-n -cy   64.307     117.08","c3-n -hn   46.147     117.68","c3-n -n2   81.830     121.71","c3-n -n    82.901     115.39","c3-n -nc   84.094     115.28","c3-n -nd   84.094     115.28","c3-n -oh   83.734     112.97","c3-n -os   83.821     112.54","c3-n -sy   62.308     120.88","ca-n -ca   66.671     117.37","ca-n -cc   68.390     114.01","ca-n -cd   68.390     114.01","ca-n -cl   71.199     117.72","ca-n -f    86.043     114.92","ca-n -hn   47.989     116.00","ca-n -i    59.954     119.30","ca-n -n2   83.352     122.02","ca-n -n4   80.984     122.98","ca-n -n    83.301     118.55","ca-n -na   82.957     119.30","ca-n -nc   85.318     116.50","ca-n -nd   85.318     116.50","ca-n -nh   84.129     116.45","ca-n -p2   83.158     112.32","ca-n -p3   77.529     125.11","ca-n -s4   62.152     118.40","ca-n -s6   63.800     117.32","ca-n -ss   63.794     116.60","c -n -c1   69.561     117.04","c -n -c2   66.426     122.15","c -n -c3   65.252     120.69","c3-nc-cd   69.940     109.51","c -n -c    65.616     127.08","c -n -ca   65.694     123.71","ca-nc-ca   71.962     109.95","ca-nc-cd   74.608     104.88","ca-nc-n    92.070     104.69","ca-nc-na   93.072     102.76","ca-nc-os   90.719     104.48","ca-nc-ss   70.369     107.07","c -n -cc   66.579     123.27","c -nc-ca   67.794     120.66","cc-n -cc   70.783     108.92","cc-nc-cc   73.120     103.76","cc-nc-cd   73.871     105.49","c -nc-cd   68.639     120.49","cc-n -cl   71.592     117.72","cc-nc-na   92.369     102.97","cc-nc-nd   91.732     108.62","c -n -cd   66.579     123.27","cd-nc-cd   71.496     117.30","cd-nc-n    88.099     117.19","cd-nc-na   93.753     103.82","cd-nc-nc   91.676     107.82","cd-nc-os   91.671     104.67","cd-nc-ss   70.508     108.07","c -n -ce   63.457     131.38","cc-n -f    87.015     114.92","cc-n -hn   48.285     119.26","cc-n -i    59.973     119.30","c -n -cl   72.034     116.35","cc-n -n2   88.496     110.87","cc-n -n    83.245     121.37","cc-n -na   84.492     117.57","cc-n -nc   88.107     111.89","cc-n -nh   84.683     117.52","cc-n -no   83.522     115.92","cc-n -o    88.192     120.54","cc-n -oh   83.905     119.30","cc-n -os   85.167     115.56","cc-n -p2   83.596     112.32","cc-n -p3   77.892     125.11","cc-n -p5   81.119     121.00","cc-n -s4   62.446     118.40","cc-n -s6   64.150     117.32","cc-n -s    62.506     118.29","cc-n -sh   63.393     119.13","cc-n -ss   64.137     116.60","c -n -cx   65.394     122.07","c -n -cy   73.625     94.220","cd-n -cd   70.783     108.92","cd-n -cl   71.592     117.72","cd-n -f    87.015     114.92","cd-n -hn   48.285     119.26","cd-n -i    59.973     119.30","cd-n -n2   88.496     110.87","cd-n -n    83.245     121.37","cd-n -na   84.492     117.57","cd-n -nd   88.107     111.89","cd-n -nh   84.683     117.52","cd-n -no   83.522     115.92","cd-n -o    88.192     120.54","cd-n -oh   83.905     119.30","cd-n -os   85.167     115.56","cd-n -p2   83.596     112.32","cd-n -p3   77.892     125.11","cd-n -p5   81.119     121.00","cd-n -s4   62.446     118.40","cd-n -s6   64.150     117.32","cd-n -s    62.506     118.29","cd-n -sh   63.393     119.13","cd-n -ss   64.137     116.60","ce-n -cy   66.660     111.71","c -n -f    89.555     108.63","cf-n -cy   66.660     111.71","c -n -hn   48.691     117.55","c -n -i    59.703     120.38","cl-n -cl   81.959     111.69","c -n -n2   85.152     119.91","c -n -n3   83.740     120.10","c -n -n4   85.688     112.32","c -n -n    84.328     118.42","c -n -na   86.815     111.50","na-nc-nd   116.80     106.24","c -n -nc   83.462     124.86","nc-nc-nd   113.62     111.46","c -n -nd   83.462     124.86","nd-nc-os   114.08     107.22","c -n -nh   84.310     118.71","c -n -no   82.773     118.16","c -n -o    89.074     118.36","c -n -oh   85.324     115.51","c -n -os   86.126     113.14","c -n -p2   79.405     124.56","c -n -p3   78.725     122.54","c -n -p4   79.728     123.44","c -n -p5   78.739     128.50","c -n -pc   79.905     122.23","c -n -pd   79.905     122.23","c -n -s4   61.938     120.41","c -n -s6   62.226     124.76","c -n -s    60.447     126.55","c -n -sh   63.302     119.54","c -n -ss   62.795     121.71","c -n -sy   62.308     124.69","cx-n -hn   46.588     118.50","cx-n -os   121.86     54.040","cy-n -hn   45.639     119.11","c3-nd-cc   69.940     109.51","ca-nd-ca   71.962     109.95","ca-nd-cc   74.608     104.88","ca-nd-n    92.070     104.69","ca-nd-na   93.131     102.76","ca-nd-nc   92.520     108.34","ca-nd-os   90.719     104.48","ca-nd-ss   70.369     107.07","c -nd-ca   67.794     120.66","c -nd-cc   68.639     120.49","cc-nd-cc   71.496     117.30","cc-nd-cd   73.871     105.49","cc-nd-n    88.099     117.19","cc-nd-na   93.815     103.82","cc-nd-nd   91.676     107.82","cc-nd-os   91.671     104.67","cc-nd-ss   70.508     108.07","cd-nd-cd   73.120     103.76","cd-nd-na   92.426     102.97","cd-nd-nc   91.732     108.62","na-nd-nc   116.88     106.24","nc-nd-nd   113.62     111.46","nc-nd-os   114.08     107.22","c1-ne-ca   62.618     151.95","c1-ne-cg   67.861     140.00","c2-ne-ca   68.492     120.83","c2-ne-ce   70.313     116.01","c2-ne-cg   70.178     123.23","c2-ne-n2   93.623     113.31","c2-ne-ne   88.990     110.86","c2-ne-p2   84.105     134.03","c2-ne-pe   82.533     120.52","c2-ne-px   83.910     117.75","c2-ne-py   88.230     117.04","c2-ne-sx   62.652     111.98","c2-ne-sy   65.555     120.60","ca-ne-cf   68.142     121.71","ca-ne-n2   88.697     114.35","ca-ne-nf   88.592     115.17","ca-ne-o    89.200     115.69","ca-ne-p2   87.186     118.09","ca-ne-s    68.068     120.11","c -ne-c2   69.660     118.53","ce-ne-n2   90.497     111.19","ce-ne-o    91.180     112.16","ce-ne-p2   87.896     117.02","ce-ne-s    69.440     116.28","cg-ne-n1   90.226     120.20","cg-ne-n2   92.273     113.39","cg-ne-o    93.028     114.70","cg-ne-p2   88.388     119.57","cg-ne-s    70.232     117.70","c -ne-sy   65.604     116.43","n2-ne-n2   121.49     107.22","n2-ne-ne   112.15     110.72","n2-ne-o    119.62     114.10","n2-ne-p2   116.90     109.66","n2-ne-pe   107.38     112.15","n2-ne-px   106.13     115.97","n2-ne-py   112.04     114.60","n2-ne-s    89.721     115.90","n2-ne-sx   80.235     107.29","n2-ne-sy   85.721     111.21","ne-ne-o    113.54     110.45","ne-ne-p2   110.51     114.39","ne-ne-s    86.406     115.95","o -ne-o    116.66     124.09","o -ne-pe   99.245     132.32","o -ne-px   109.11     110.62","o -ne-py   114.67     110.79","o -ne-s    89.941     117.19","o -ne-sx   79.732     108.92","o -ne-sy   86.078     111.34","p2-ne-pe   110.47     116.81","p2-ne-px   105.76     128.35","p2-ne-py   111.50     123.47","p2-ne-sx   83.857     112.12","p2-ne-sy   87.708     115.73","pe-ne-s    87.031     115.73","px-ne-s    81.843     131.84","py-ne-s    90.262     116.18","s -ne-s    70.545     120.87","s -ne-sx   65.416     112.96","s -ne-sy   67.679     119.63","c1-nf-ca   62.618     151.95","c1-nf-ch   67.861     140.00","c2-nf-ca   68.492     120.83","c2-nf-cf   70.313     116.01","c2-nf-n2   93.623     113.31","c2-nf-nf   88.990     110.86","c2-nf-p2   84.105     134.03","c2-nf-pf   82.533     120.52","c2-nf-px   83.910     117.75","c2-nf-py   88.230     117.04","c2-nf-sx   62.652     111.98","c2-nf-sy   65.555     120.60","ca-nf-ce   68.142     121.71","ca-nf-n2   88.697     114.35","ca-nf-ne   88.592     115.17","ca-nf-o    89.200     115.69","ca-nf-p2   87.186     118.09","ca-nf-s    68.068     120.11","c -nf-c2   69.660     118.53","cf-nf-n2   90.497     111.19","cf-nf-o    91.180     112.16","cf-nf-p2   87.896     117.02","cf-nf-s    69.440     116.28","ch-nf-n1   90.226     120.20","ch-nf-n2   92.273     113.39","ch-nf-o    93.028     114.70","ch-nf-p2   88.388     119.57","ch-nf-s    70.232     117.70","f -n -f    116.09     102.98","n2-nf-n2   121.49     107.22","n2-nf-nf   112.15     110.72","n2-nf-o    119.62     114.10","n2-nf-p2   116.90     109.66","n2-nf-pf   107.38     112.15","n2-nf-px   106.13     115.97","n2-nf-py   112.04     114.60","n2-nf-s    89.721     115.90","n2-nf-sx   80.235     107.29","n2-nf-sy   85.721     111.21","nf-nf-o    113.54     110.45","nf-nf-p2   110.51     114.39","nf-nf-s    86.406     115.95","o -nf-o    116.66     124.09","o -nf-pf   99.245     132.32","o -nf-px   109.11     110.62","o -nf-py   114.67     110.79","o -nf-s    89.941     117.19","o -nf-sx   79.732     108.92","o -nf-sy   86.078     111.34","p2-nf-pf   110.47     116.81","p2-nf-px   105.76     128.35","p2-nf-py   111.50     123.47","p2-nf-sx   83.857     112.12","p2-nf-sy   87.708     115.73","pf-nf-s    87.031     115.73","px-nf-s    81.843     131.84","py-nf-s    90.262     116.18","s -nf-s    70.545     120.87","s -nf-sx   65.416     112.96","s -nf-sy   67.679     119.63","br-nh-br   67.679     106.27","br-nh-ca   63.138     111.88","br-nh-hn   41.986     101.56","c1-nh-c1   70.255     116.98","c1-nh-c2   67.255     123.35","c1-nh-ca   67.561     122.36","c1-nh-hn   49.868     117.40","c2-nh-c2   65.835     124.73","c2-nh-c3   64.232     123.71","c2-nh-ca   65.131     127.56","c2-nh-cc   65.733     126.35","c2-nh-cd   65.733     126.35","c2-nh-cx   64.299     124.35","c2-nh-hn   48.954     115.09","c2-nh-n2   85.013     120.22","c2-nh-n3   84.289     116.87","c2-nh-no   82.173     125.62","c2-nh-oh   86.014     112.18","c2-nh-os   85.749     112.95","c2-nh-sy   63.190     121.13","c3-nh-c3   65.106     114.51","c3-nh-ca   65.249     119.98","c3-nh-cc   65.571     119.72","c3-nh-cd   65.571     119.72","c3-nh-cf   65.126     120.12","c3-nh-cz   64.716     125.46","c3-nh-hn   46.421     115.99","c3-nh-n2   85.302     112.35","c3-nh-n    84.428     111.27","c3-nh-na   84.049     112.39","c3-nh-p2   80.321     123.35","c3-nh-sy   63.547     116.32","ca-nh-ca   65.187     127.46","ca-nh-cc   64.885     129.80","ca-nh-cd   64.885     129.80","ca-nh-cl   71.441     113.15","ca-nh-cx   64.495     123.70","ca-nh-f    89.432     106.09","ca-nh-hn   48.787     116.07","ca-nh-i    58.875     117.83","ca-nh-n1   86.539     117.13","ca-nh-n2   84.736     121.13","ca-nh-n3   83.982     117.83","ca-nh-n4   85.682     108.94","ca-nh-n    85.070     116.03","ca-nh-na   85.145     115.96","ca-nh-nh   85.491     114.84","ca-nh-no   86.330     113.92","ca-nh-o    86.968     121.92","ca-nh-oh   85.751     112.97","ca-nh-os   86.208     111.85","ca-nh-p2   81.008     125.27","ca-nh-p3   79.062     125.70","ca-nh-p4   80.454     124.01","ca-nh-p5   80.367     128.17","ca-nh-s4   63.691     115.62","ca-nh-s6   63.224     122.85","ca-nh-s    60.896     122.54","ca-nh-sh   63.303     121.41","ca-nh-ss   63.248     121.50","ca-nh-sy   62.161     125.23","cc-nh-cx   64.747     123.70","cc-nh-hn   49.267     115.63","cc-nh-n2   85.504     120.09","cc-nh-sy   62.976     122.52","cd-nh-cx   64.747     123.70","cd-nh-hn   49.267     115.63","ce-nh-hn   48.739     115.68","ce-nh-o    84.249     129.43","ce-nh-sy   65.279     113.39","cf-nh-hn   48.739     115.68","cf-nh-o    84.249     129.43","cl-nh-cl   81.661     106.60","cl-nh-hn   48.722     104.14","cx-nh-cx   89.045     62.010","cx-nh-hn   46.132     118.88","cz-nh-hn   49.192     121.15","f -nh-f    114.44     101.70","f -nh-hn   64.681     101.23","hn-nh-hn   39.519     115.12","hn-nh-i    37.873     107.57","hn-nh-n1   64.440     110.57","hn-nh-n2   61.856     118.14","hn-nh-n3   60.496     113.97","hn-nh-n4   61.193     104.40","hn-nh-n    62.655     108.17","hn-nh-na   62.699     108.24","hn-nh-nh   61.867     110.86","hn-nh-no   62.754     109.94","hn-nh-o    65.877     116.45","hn-nh-oh   62.561     106.49","hn-nh-os   62.721     106.07","hn-nh-p2   55.498     118.18","hn-nh-p3   54.152     116.19","hn-nh-p4   55.870     112.60","hn-nh-p5   56.530     115.09","hn-nh-s4   43.338     107.48","hn-nh-s    41.075     114.37","hn-nh-s6   44.306     109.92","hn-nh-sh   43.546     112.25","hn-nh-ss   43.161     114.10","hn-nh-sy   43.636     110.91","i -nh-i    65.204     115.82","n1-nh-n1   115.54     106.71","n2-nh-n2   109.10     117.50","n2-nh-n3   105.80     119.06","n2-nh-o    108.68     126.06","n3-nh-n3   107.25     110.98","n4-nh-n4   104.80     108.36","na-nh-na   107.94     112.01","hn-n -hn   39.011     117.95","nh-nh-nh   107.67     112.23","hn-n -i    37.457     117.24","hn-n -n2   61.294     119.08","hn-n -n3   60.078     117.24","hn-n -n4   60.201     112.68","hn-n -n    61.137     113.20","hn-n -na   60.720     114.35","hn-n -nc   62.278     115.42","hn-n -nh   61.240     113.21","hn-n -no   59.968     110.11","hn-n -o    66.701     116.32","n -nh-o    111.04     115.63","hn-n -oh   61.737     110.74","no-nh-no   110.72     108.55","hn-n -os   61.835     110.01","hn-n -p2   53.625     118.05","hn-n -p3   52.013     119.63","hn-n -p4   54.129     115.71","hn-n -p5   55.227     113.61","hn-n -s4   41.853     112.46","hn-n -s    41.432     114.92","hn-n -s6   43.193     112.56","hn-n -sh   42.490     114.91","hn-n -ss   42.420     115.60","hn-n -sy   43.301     112.33","oh-nh-oh   109.55     106.27","o -nh-o    111.92     128.06","os-nh-os   110.14     105.27","p2-nh-p2   103.62     127.33","p3-nh-p3   101.47     125.08","p5-nh-p5   110.64     112.76","s4-nh-s4   64.290     112.39","s6-nh-s6   64.034     120.27","sh-nh-sh   63.979     119.00","s -nh-s    61.323     118.73","ss-nh-ss   63.871     119.25","i -n -i    66.144     118.20","n2-n -n2   108.74     116.89","n3-n -n3   104.88     117.94","n4-n -n4   105.21     112.69","na-n -na   104.91     117.38","nc-n -nc   109.00     116.41","nc-n -p2   102.80     117.21","nc-n -pc   102.47     117.21","nd-n -nd   109.00     116.41","nd-n -p2   102.80     117.21","nd-n -pd   102.47     117.21","nh-n -nh   106.32     115.18","n -n -n    106.38     114.62","no-n -no   105.38     108.66","br-no-o    72.469     113.19","c1-no-o    89.075     116.63","c2-no-o    86.856     117.67","c3-no-o    83.512     116.93","ca-no-o    85.942     117.76","cc-no-o    87.737     117.49","cl-no-o    86.532     115.08","c -no-o    83.834     115.26","hn-no-o    67.449     115.49","oh-n -oh   109.82     107.26","i -no-o    70.372     116.31","n1-no-o    112.60     115.00","n2-no-o    110.02     116.52","n3-no-o    111.86     116.77","n4-no-o    111.25     109.00","na-no-o    110.47     115.57","nh-no-o    112.79     116.08","n -no-o    109.31     115.59","no-no-o    91.614     112.38","o -n -o    113.46     128.61","o -no-o    116.64     125.08","o -no-oh   112.42     114.70","o -no-os   111.58     114.76","o -no-p2   103.97     117.38","o -no-p3   98.510     116.78","o -no-p4   97.206     116.64","o -no-p5   99.077     116.69","o -no-s4   71.457     114.49","o -no-s6   72.259     114.39","o -no-s    80.020     119.81","o -no-sh   78.649     116.10","o -no-ss   77.822     115.58","os-n -os   109.98     106.53","p2-n -p2   103.58     119.62","p3-n -p3   106.37     108.73","p4-n -p4   108.67     108.55","p5-n -p5   114.34     99.990","pc-n -pc   103.16     119.62","pd-n -pd   103.16     119.62","s4-n -s4   63.214     113.75","s6-n -s6   63.403     119.68","sh-n -sh   63.230     119.03","s -n -s    60.100     126.00","ss-n -ss   63.451     118.49","br-oh-ho   43.172     101.60","c1-oh-ho   51.954     108.76","c2-oh-ho   51.795     107.63","c3-oh-ho   49.027     107.26","ca-oh-ho   50.712     108.58","cc-oh-ho   51.627     107.12","cd-oh-ho   51.627     107.12","ce-oh-ho   51.587     106.83","cf-oh-ho   51.587     106.83","c -oh-ho   51.617     106.55","cl-oh-ho   50.601     102.40","cx-oh-ho   51.376     106.17","cy-oh-ho   49.289     107.69","f -oh-ho   64.650     96.800","ho-oh-ho   42.178     106.49","ho-oh-i    37.979     107.98","ho-oh-n1   66.474     107.81","ho-oh-n2   63.987     103.09","ho-oh-n3   63.233     102.26","ho-oh-n4   62.546     106.63","ho-oh-n    63.907     101.29","ho-oh-na   63.538     104.37","ho-oh-nh   63.021     102.77","ho-oh-no   63.640     102.17","ho-oh-o    59.432     100.87","ho-oh-oh   62.055     98.720","ho-oh-os   62.321     99.680","ho-oh-p2   58.567     109.45","ho-oh-p3   56.437     110.64","ho-oh-p4   57.939     110.19","ho-oh-p5   58.997     110.08","ho-oh-py   58.835     110.49","ho-oh-s4   44.189     106.85","ho-oh-s    42.242     100.15","ho-oh-s6   45.957     107.26","ho-oh-sh   44.429     106.24","ho-oh-ss   44.367     107.11","ho-oh-sy   45.671     106.42","br-os-br   67.436     110.63","c1-os-c1   71.202     115.02","c1-os-c3   68.518     113.39","c2-os-c2   69.600     113.14","c2-os-c3   66.993     115.59","c2-os-ca   67.843     118.20","c2-os-n2   83.963     118.13","c2-os-na   88.073     103.85","c2-os-os   87.781     102.77","c2-os-p5   82.312     126.37","c2-os-ss   66.609     108.13","c3-os-c3   66.293     112.48","c3-os-ca   66.103     117.96","c3-os-cc   66.432     117.37","c3-os-cd   66.432     117.37","c3-os-ce   66.603     116.09","c3-os-cf   66.603     116.09","c3-os-cl   71.832     110.50","c3-os-cy   66.337     111.75","c3-os-i    59.723     113.70","c3-os-n1   85.969     113.50","c3-os-n2   85.118     109.23","c3-os-n3   83.747     109.83","c3-os-n4   84.065     110.50","c3-os-n    84.730     109.68","c3-os-na   83.212     110.98","c3-os-nc   83.792     112.73","c3-os-nd   83.792     112.73","c3-os-nh   84.502     109.79","c3-os-no   82.802     113.89","c3-os-o    84.510     103.00","c3-os-oh   83.965     108.11","c3-os-os   83.957     107.37","c3-os-p2   86.122     115.47","c3-os-p3   81.943     117.51","c3-os-p4   83.257     117.48","c3-os-p5   83.251     119.54","c3-os-py   83.113     119.57","c3-os-s4   64.572     113.21","c3-os-s6   65.683     115.87","c3-os-s    62.691     109.55","c3-os-sh   65.257     112.82","c3-os-ss   64.028     114.01","ca-os-ca   67.119     119.89","ca-os-cc   69.301     113.08","ca-os-cd   69.301     113.08","ca-os-n3   84.583     112.19","ca-os-na   85.998     108.24","ca-os-nc   86.989     109.32","ca-os-nd   86.989     109.32","ca-os-p5   83.193     123.18","ca-os-s6   66.238     117.18","c -os-c2   68.118     118.22","c -os-c3   66.906     115.98","c -os-c    67.462     120.64","c -os-ca   67.041     121.15","c -os-cc   67.659     119.62","cc-os-cc   71.537     106.72","cc-os-cd   67.837     118.68","c -os-cd   67.659     119.62","cc-os-na   84.874     111.66","cc-os-nc   87.598     108.37","cc-os-os   85.382     108.47","cc-os-ss   63.313     119.59","c -os-cy   75.270     91.100","cd-os-cd   71.537     106.72","cd-os-na   84.874     111.66","cd-os-nd   87.598     108.37","cd-os-os   85.382     108.47","cd-os-ss   63.313     119.59","cl-os-cl   80.567     110.76","c -os-n2   86.219     112.12","c -os-n    85.927     112.24","c -os-oh   85.021     110.50","c -os-os   84.800     110.20","c -os-p5   83.749     122.13","c -os-sy   65.179     113.49","cx-os-cx   89.127     61.780","cx-os-n    114.35     59.990","cx-os-os   115.51     56.520","cy-os-cy   72.980     91.860","f -os-f    112.29     103.30","f -os-os   105.90     109.50","i -os-i    65.023     115.67","n1-os-n1   111.01     117.79","n2-os-n2   108.96     106.83","n2-os-s6   84.516     111.30","n3-os-n3   106.98     104.88","n4-os-n4   103.72     114.68","na-os-na   104.41     109.59","na-os-ss   83.603     104.34","nc-os-nc   106.07     112.75","nc-os-ss   81.743     110.97","nd-os-nd   106.07     112.75","nd-os-ss   81.743     110.97","nh-os-nh   107.16     108.29","n -os-n    107.64     108.31","no-os-no   105.01     111.86","n -os-s6   83.504     113.63","o -os-o    97.999     114.68","p2-os-p2   112.42     120.02","p2-os-p5   117.00     107.86","p3-os-p3   105.09     121.22","p3-os-py   114.45     105.58","p5-os-p5   106.78     126.25","s4-os-s4   65.797     111.63","s6-os-s6   66.445     119.07","sh-os-sh   64.549     118.95","s -os-s    60.143     118.08","ss-os-ss   64.198     115.64","br-p2-br   50.367     108.60","br-p2-c2   49.320     102.32","br-p2-n2   61.779     103.33","br-p2-o    59.925     110.87","br-p2-p2   63.559     115.46","br-p2-s    50.714     110.52","c1-p2-c1   49.523     99.040","c1-p2-c2   50.326     101.29","c1-p2-n2   63.856     101.79","c1-p2-o    63.431     107.62","c1-p2-p2   68.223     99.540","c1-p2-s    51.746     105.90","c2-p2-c2   51.141     104.50","c2-p2-c3   48.776     101.90","c2-p2-ca   49.013     101.95","c2-p2-cl   54.318     102.72","c2-p2-f    67.755     103.47","c2-p2-hp   37.280     97.190","c2-p2-i    44.010     101.94","c2-p2-n2   66.728     99.880","c2-p2-n3   64.858     101.80","c2-p2-n4   60.347     98.260","c2-p2-n    63.154     103.28","c2-p2-na   62.619     103.99","c2-p2-nh   63.638     105.17","c2-p2-no   64.740     97.970","c2-p2-o    63.763     115.16","c2-p2-oh   65.278     102.89","c2-p2-os   66.578     102.12","c2-p2-p2   70.059     99.560","c2-p2-p3   61.583     99.270","c2-p2-p4   61.685     96.940","c2-p2-p5   61.450     97.610","c2-p2-s4   48.314     95.150","c2-p2-s6   48.407     95.510","c2-p2-s    53.268     105.53","c2-p2-sh   50.735     101.49","c2-p2-ss   50.746     101.81","c3-p2-c3   47.191     99.300","c3-p2-n2   62.233     100.82","c3-p2-o    61.561     106.72","c3-p2-os   62.459     101.34","c3-p2-p2   66.273     100.48","c3-p2-s    50.533     105.68","ca-p2-ca   47.481     99.700","ca-p2-n2   62.575     100.82","ca-p2-n    64.349     89.970","ca-p2-na   64.367     89.210","ca-p2-o    61.891     106.88","ca-p2-s    50.228     107.93","c -p2-c2   49.148     97.300","c -p2-c    48.369     90.100","ce-p2-o    62.381     107.44","ce-p2-s    51.184     105.54","cf-p2-o    62.381     107.44","cf-p2-s    51.184     105.54","cl-p2-cl   58.906     108.70","cl-p2-n2   68.360     103.38","cl-p2-o    66.726     110.57","cl-p2-p2   73.823     103.11","cl-p2-s    55.803     110.11","f -p2-f    88.550     107.10","f -p2-n2   86.735     103.57","f -p2-o    86.673     110.61","f -p2-p2   89.962     103.48","f -p2-s    66.939     114.71","hp-p2-hp   27.644     98.760","hp-p2-n1   46.969     95.180","hp-p2-n2   48.480     95.540","hp-p2-ne   48.264     100.10","hp-p2-nf   48.264     100.10","hp-p2-o    48.141     105.58","hp-p2-p2   47.796     101.88","hp-p2-p4   40.954     94.510","hp-p2-p5   42.165     89.070","hp-p2-pe   47.048     97.250","hp-p2-pf   47.048     97.250","hp-p2-s4   32.527     89.990","hp-p2-s    37.377     102.52","hp-p2-s6   33.031     88.130","i -p2-i    47.836     104.16","i -p2-n2   55.025     101.77","i -p2-o    52.674     109.51","i -p2-p2   60.877     102.63","i -p2-s    45.705     110.60","n1-p2-n1   87.795     86.220","n2-p2-n2   86.095     98.000","n2-p2-n3   83.297     100.42","n2-p2-n4   78.374     93.420","n2-p2-na   80.458     102.03","n2-p2-nh   82.457     101.87","n2-p2-no   82.358     98.120","n2-p2-o    81.674     115.34","n2-p2-oh   80.728     109.72","n2-p2-os   85.101     102.29","n2-p2-p3   77.520     99.510","n2-p2-p4   75.847     101.73","n2-p2-p5   79.007     93.680","n2-p2-s4   60.003     97.830","n2-p2-s6   60.149     98.140","n2-p2-s    65.491     112.94","n2-p2-sh   64.416     100.82","n2-p2-ss   64.240     101.76","n3-p2-n3   79.448     106.30","n3-p2-o    82.859     106.83","n3-p2-p2   87.256     100.58","n3-p2-s    66.611     105.75","n4-p2-n4   74.750     88.800","n4-p2-o    76.313     101.36","n4-p2-p2   82.466     96.530","n4-p2-s    61.808     104.98","na-p2-na   75.931     106.10","na-p2-o    80.149     107.46","na-p2-s    64.498     108.15","ne-p2-o    85.784     107.71","ne-p2-s    68.411     105.50","nf-p2-o    85.784     107.71","nf-p2-s    68.411     105.50","nh-p2-nh   79.891     104.00","nh-p2-o    82.088     108.11","nh-p2-p2   84.120     107.73","nh-p2-s    65.274     109.62","n -p2-n2   82.195     98.850","n -p2-o    81.559     105.08","no-p2-no   79.425     98.200","no-p2-o    81.482     104.87","no-p2-p2   82.518     108.57","no-p2-s    64.423     109.06","n -p2-p2   85.198     102.12","n -p2-s    63.562     112.34","oh-p2-oh   83.880     100.10","oh-p2-p2   85.099     107.82","oh-p2-s    66.041     109.75","o -p2-o    82.822     119.96","o -p2-oh   82.704     110.46","o -p2-os   85.052     108.81","o -p2-p2   84.879     114.23","o -p2-p3   75.364     106.69","o -p2-p4   75.313     104.37","o -p2-p5   75.237     104.49","o -p2-pe   72.675     145.96","o -p2-pf   72.675     145.96","o -p2-s4   57.795     106.59","o -p2-s6   58.473     105.04","o -p2-s    65.598     117.42","o -p2-sh   62.592     109.60","os-p2-os   87.712     98.300","os-p2-p2   88.869     101.46","o -p2-ss   62.723     109.60","os-p2-s    67.319     108.47","p2-p2-n2   90.057     97.400","p2-p2-p3   83.101     101.73","p2-p2-p4   82.238     101.98","p2-p2-p5   83.299     99.330","p2-p2-s4   65.891     95.730","p2-p2-s6   66.042     95.950","p2-p2-s    69.717     111.28","p2-p2-sh   64.935     113.94","p3-p2-p3   77.638     101.00","p3-p2-s    61.492     113.28","p4-p2-s    63.615     103.89","p5-p2-p5   81.461     89.400","p5-p2-s    64.429     101.21","pe-p2-s    69.635     106.35","pf-p2-s    69.635     106.35","s4-p2-s4   50.406     85.300","s6-p2-s6   47.194     98.200","sh-p2-sh   52.119     98.500","s -p2-s    55.726     106.60","s -p2-s4   49.051     105.29","s -p2-s6   48.843     106.93","s -p2-sh   51.478     110.73","s -p2-ss   50.784     114.14","ss-p2-ss   52.411     97.900","br-p3-br   51.098     103.54","br-p3-hp   32.984     96.360","c1-p3-c1   48.612     100.50","c1-p3-f    66.318     96.900","c1-p3-hp   34.779     97.670","c2-p3-c2   47.149     101.77","c2-p3-hp   34.073     97.850","c3-p3-c3   47.098     99.350","c3-p3-ca   46.899     101.94","c3-p3-cl   54.343     99.890","c3-p3-f    64.355     97.800","c3-p3-hp   33.769     97.480","c3-p3-n2   61.301     96.550","c3-p3-n3   60.308     101.41","c3-p3-n4   59.355     96.940","c3-p3-n    59.620     101.77","c3-p3-na   60.213     100.17","c3-p3-nh   59.410     104.50","c3-p3-no   59.922     96.980","c3-p3-o    60.035     111.67","c3-p3-oh   62.034     98.210","c3-p3-os   61.657     99.530","c3-p3-p3   58.575     99.880","c3-p3-p5   58.297     100.90","c3-p3-s4   47.756     98.880","c3-p3-s6   47.355     101.18","c3-p3-sh   47.131     98.710","c3-p3-ss   47.137     99.370","ca-p3-ca   47.814     99.860","ca-p3-hp   34.261     97.500","c -p3-c3   47.331     97.060","c -p3-c    46.120     100.90","c -p3-hp   33.554     96.550","cl-p3-cl   62.437     102.82","cl-p3-f    72.784     99.200","cl-p3-hp   38.308     96.300","c -p3-os   67.637     81.320","cx-p3-hp   34.036     95.200","f -p3-f    90.383     97.400","f -p3-hp   48.664     96.410","f -p3-n3   83.292     100.60","f -p3-os   85.509     99.230","f -p3-p3   77.745     97.200","hp-p3-hp   26.638     95.220","hp-p3-i    29.813     96.190","hp-p3-n1   47.221     92.980","hp-p3-n2   43.917     98.280","hp-p3-n3   45.466     94.460","hp-p3-n4   42.822     93.210","hp-p3-n    44.516     95.150","hp-p3-na   44.183     97.270","hp-p3-nh   45.553     94.100","hp-p3-no   43.557     93.060","hp-p3-o    48.052     101.02","hp-p3-oh   46.151     95.950","hp-p3-os   45.868     97.350","hp-p3-p2   40.595     99.110","hp-p3-p3   40.175     95.520","hp-p3-p4   40.047     95.950","hp-p3-p5   40.189     95.540","hp-p3-s4   33.215     95.490","hp-p3-s6   33.822     92.950","hp-p3-sh   32.748     94.210","hp-p3-ss   32.846     94.610","i -p3-i    49.016     105.25","n1-p3-n1   86.652     90.440","n2-p3-n2   76.240     103.46","n3-p3-n3   74.122     113.80","n3-p3-o    80.756     107.10","n3-p3-oh   80.929     98.360","n4-p3-n4   72.570     100.53","na-p3-na   75.328     106.22","nh-p3-nh   75.698     109.11","n -p3-n    75.573     104.58","n -p3-o    80.307     104.99","no-p3-no   74.810     98.330","oh-p3-oh   79.802     104.48","o -p3-o    81.687     122.18","o -p3-p3   70.126     116.74","o -p3-p5   73.068     107.62","o -p3-s4   59.257     110.70","o -p3-s6   60.626     106.66","os-p3-os   81.795     99.760","p2-p3-p2   76.665     103.58","p3-p3-p3   73.903     105.31","p4-p3-p4   76.119     99.090","p5-p3-p5   76.218     99.100","s4-p3-s4   49.282     98.260","s6-p3-s6   49.641     97.780","sh-p3-sh   46.105     107.58","s -p3-s    42.980     131.32","ss-p3-ss   45.990     109.24","br-p4-br   50.850     110.41","br-p4-o    57.453     124.80","c2-p4-c2   46.901     104.21","c2-p4-hp   34.221     99.500","c2-p4-o    60.517     113.59","c3-p4-c3   46.849     102.55","c3-p4-n2   60.249     103.17","c3-p4-n3   60.876     102.37","c3-p4-n4   57.893     99.570","c3-p4-n    60.075     103.26","c3-p4-na   58.423     117.67","c3-p4-nh   60.622     102.79","c3-p4-no   58.960     99.800","c3-p4-o    59.565     115.67","c3-p4-oh   62.836     98.560","c3-p4-os   63.080     98.010","c3-p4-p2   56.813     109.27","c3-p4-p3   57.663     103.53","c3-p4-p4   61.536     102.12","c3-p4-p5   57.093     104.15","c3-p4-sh   47.201     100.17","c3-p4-ss   47.127     101.19","ca-p4-ca   46.528     107.77","ca-p4-o    61.439     111.64","cl-p4-cl   62.229     103.51","cl-p4-o    66.762     116.53","hp-p4-hp   27.316     99.210","hp-p4-n1   45.702     99.910","hp-p4-o    47.223     109.35","hp-p4-p3   39.333     98.960","hp-p4-s    30.046     110.24","i -p4-i    51.559     113.22","i -p4-o    59.585     110.22","n1-p4-n1   81.177     100.61","n1-p4-o    79.782     114.59","n2-p4-n2   78.358     102.54","n2-p4-o    76.567     120.28","n3-p4-o    79.727     113.27","n4-p4-o    74.226     107.61","na-p4-o    84.731     110.60","nh-p4-nh   82.137     95.300","nh-p4-o    78.559     115.86","n -p4-o    77.006     117.99","no-p4-o    73.956     114.69","oh-p4-oh   85.208     95.710","o -p4-o    84.013     117.22","o -p4-oh   79.987     117.39","o -p4-os   80.383     116.67","o -p4-p2   69.856     121.35","o -p4-p3   70.923     114.00","o -p4-p4   75.914     116.43","o -p4-p5   71.622     109.76","o -p4-s4   54.866     112.19","o -p4-s6   54.029     113.89","o -p4-s    57.277     112.78","o -p4-sh   56.730     118.09","os-p4-os   83.473     100.34","o -p4-ss   57.476     116.14","p2-p4-p2   73.236     110.71","p3-p4-p3   70.664     114.98","p4-p4-p4   79.664     107.38","p5-p4-p5   72.301     107.78","s4-p4-s4   46.168     96.240","s6-p4-s6   44.412     102.36","sh-p4-sh   48.494     98.810","s -p4-s    46.079     106.30","ss-p4-ss   47.422     104.41","br-p5-br   51.952     103.38","br-p5-o    59.322     114.65","br-p5-oh   62.204     102.92","c1-p5-c1   49.058     102.89","c1-p5-o    61.836     115.77","c1-p5-oh   63.769     102.79","c2-p5-c2   45.370     106.56","c2-p5-o    60.781     109.52","c2-p5-oh   61.672     101.69","c2-p5-os   63.109     97.120","c3-p5-c3   46.061     106.00","c3-p5-hp   33.063     103.26","c3-p5-n3   60.649     104.40","c3-p5-o    60.550     112.50","c3-p5-oh   61.886     102.69","c3-p5-os   62.476     100.77","c3-p5-p4   56.514     106.27","c3-p5-s    46.672     114.40","c3-p5-ss   45.854     105.94","ca-p5-ca   46.780     107.90","ca-p5-o    61.263     113.98","ca-p5-oh   63.154     101.77","ca-p5-os   62.551     103.75","c -p5-c    45.421     104.16","cl-p5-cl   62.172     103.70","cl-p5-o    68.012     112.65","cl-p5-oh   70.253     102.44","c -p5-o    60.972     107.10","c -p5-oh   61.112     102.12","f -p5-f    92.407     92.220","f -p5-o    85.135     112.07","f -p5-oh   85.837     101.98","f -p5-os   85.720     102.27","f -p5-s    61.598     117.40","hp-p5-hp   25.816     100.55","hp-p5-n1   46.858     101.32","hp-p5-o    45.433     115.08","hp-p5-oh   45.976     101.57","hp-p5-s    31.882     119.20","i -p5-i    48.013     107.17","i -p5-o    52.148     115.93","i -p5-oh   55.980     102.26","n1-p5-n1   86.407     101.55","n1-p5-o    83.757     113.78","n2-p5-n2   82.960     106.34","n2-p5-o    82.994     113.53","n2-p5-oh   84.118     102.40","n3-p5-n3   80.585     103.37","n3-p5-nh   80.369     103.84","n3-p5-o    80.416     114.64","n3-p5-oh   81.248     104.99","n3-p5-os   82.342     102.23","n3-p5-s    60.056     116.56","n4-p5-n4   73.942     102.20","n4-p5-o    77.060     109.78","n4-p5-oh   79.407     98.480","n4-p5-os   81.044     94.550","na-p5-na   76.550     108.57","na-p5-o    79.422     113.43","na-p5-oh   81.176     102.07","na-p5-os   80.790     103.06","nh-p5-nh   82.064     99.510","nh-p5-o    80.296     114.86","nh-p5-oh   82.027     102.91","nh-p5-os   81.134     105.20","n -p5-n3   79.065     104.31","n -p5-n    78.462     103.09","n -p5-o    79.797     112.18","n -p5-oh   80.973     102.44","no-p5-no   76.253     95.680","no-p5-o    75.912     112.75","no-p5-oh   78.162     101.35","no-p5-os   78.031     101.70","n -p5-os   81.763     100.48","oh-p5-oh   83.590     102.69","oh-p5-os   83.902     101.94","oh-p5-p2   75.094     103.53","oh-p5-p3   74.007     103.83","oh-p5-p4   74.032     101.79","oh-p5-p5   80.103     100.45","oh-p5-s4   61.903     103.24","oh-p5-s6   62.438     101.48","oh-p5-s    62.070     111.30","oh-p5-sh   61.449     101.41","oh-p5-ss   59.814     104.09","o -p5-o    85.510     115.80","o -p5-oh   81.901     115.21","o -p5-os   81.819     115.46","o -p5-p2   71.892     114.60","o -p5-p3   70.584     115.48","o -p5-p4   70.090     114.66","o -p5-p5   76.354     113.44","o -p5-s4   60.725     110.23","o -p5-s6   60.311     111.75","o -p5-s    61.702     116.94","o -p5-sh   58.488     114.56","os-p5-os   83.949     101.84","os-p5-p3   74.065     103.67","os-p5-p5   78.545     104.48","os-p5-s4   62.122     102.52","os-p5-s6   62.313     101.89","o -p5-ss   57.641     114.34","os-p5-s    60.508     117.13","os-p5-sh   61.258     102.05","os-p5-ss   60.283     102.48","p2-p5-p2   74.412     107.14","p3-p5-p3   73.965     105.23","p4-p5-p4   74.460     101.62","p5-p5-p5   76.997     112.72","s6-p5-s6   48.731     105.18","sh-p5-sh   47.889     104.56","sh-p5-ss   46.903     107.13","s -p5-s    49.342     114.13","ss-p5-ss   45.986     109.61","cd-pc-n    66.016     90.800","cd-pc-na   66.396     90.180","cc-pd-n    66.016     90.800","cc-pd-na   66.396     90.180","c2-pe-ca   49.088     101.44","c2-pe-ce   48.888     103.01","c2-pe-cg   51.641     104.03","c2-pe-n2   69.448     94.140","c2-pe-ne   64.662     98.700","c2-pe-o    63.086     115.16","c2-pe-p2   65.232     107.82","c2-pe-pe   61.668     102.99","c2-pe-px   65.444     97.370","c2-pe-py   65.200     96.710","c2-pe-s    51.862     111.16","c2-pe-sx   48.622     95.110","c2-pe-sy   47.698     95.560","ca-pe-n2   63.263     102.03","ca-pe-o    62.025     106.88","ca-pe-p2   65.219     100.79","ca-pe-pf   61.993     99.700","ca-pe-s    50.574     107.93","c -pe-c2   48.762     97.300","ce-pe-n2   64.000     100.55","ce-pe-o    62.134     107.44","ce-pe-p2   65.808     99.560","ce-pe-s    51.312     105.54","cg-pe-n2   68.416     101.79","cg-pe-o    66.891     107.62","cg-pe-p2   67.155     104.68","cg-pe-s    53.387     108.60","n2-pe-n2   85.418     108.14","n2-pe-ne   80.952     106.80","n2-pe-o    83.198     115.39","n2-pe-p2   82.679     111.60","n2-pe-pe   76.187     109.40","n2-pe-px   78.660     110.30","n2-pe-py   84.653     93.680","n2-pe-s    66.247     114.84","n2-pe-sx   60.809     97.830","n2-pe-sy   59.570     98.140","ne-pe-o    80.037     110.24","ne-pe-p2   82.546     104.48","ne-pe-s    65.116     109.19","o -pe-o    82.114     119.96","o -pe-p2   81.980     114.23","o -pe-pe   66.057     145.96","o -pe-px   81.034     104.37","o -pe-py   80.312     104.49","o -pe-s    65.783     117.42","o -pe-sx   58.314     106.59","o -pe-sy   57.621     105.04","p2-pe-pe   85.030     98.240","p2-pe-px   83.137     108.28","p2-pe-py   81.676     110.87","p2-pe-s    68.307     111.28","p2-pe-sx   65.549     95.730","p2-pe-sy   64.541     95.950","pe-pe-s    64.452     107.91","px-pe-s    66.458     107.62","py-pe-s    65.679     108.73","s -pe-s    43.414     178.44","s -pe-sx   48.826     108.32","s -pe-sy   48.370     106.93","c2-pf-ca   49.088     101.44","c2-pf-cf   48.888     103.01","c2-pf-ch   51.641     104.03","c2-pf-n2   69.448     94.140","c2-pf-nf   64.662     98.700","c2-pf-o    63.086     115.16","c2-pf-p2   65.232     107.82","c2-pf-pf   61.668     102.99","c2-pf-px   65.444     97.370","c2-pf-py   65.200     96.710","c2-pf-s    51.862     111.16","c2-pf-sx   48.622     95.110","c2-pf-sy   47.698     95.560","ca-pf-n2   63.263     102.03","ca-pf-o    62.025     106.88","ca-pf-p2   65.219     100.79","ca-pf-pe   61.993     99.700","ca-pf-s    50.574     107.93","c -pf-c2   48.762     97.300   ","cf-pf-n2   64.000     100.55   ","cf-pf-o    62.134     107.44   ","cf-pf-p2   65.808     99.560   ","cf-pf-s    51.312     105.54   ","ch-pf-n2   68.416     101.79   ","ch-pf-o    66.891     107.62   ","ch-pf-p2   67.155     104.68   ","ch-pf-s    53.387     108.60   ","n2-pf-n2   85.418     108.14   ","n2-pf-nf   80.952     106.80   ","n2-pf-o    83.198     115.39   ","n2-pf-p2   82.679     111.60   ","n2-pf-pf   76.187     109.40   ","n2-pf-px   78.660     110.30   ","n2-pf-py   84.653     93.680   ","n2-pf-s    66.247     114.84   ","n2-pf-sx   60.809     97.830   ","n2-pf-sy   59.570     98.140   ","nf-pf-o    80.037     110.24   ","nf-pf-p2   82.546     104.48   ","nf-pf-s    65.116     109.19   ","o -pf-o    82.114     119.96   ","o -pf-p2   81.980     114.23   ","o -pf-pf   66.057     145.96   ","o -pf-px   81.034     104.37   ","o -pf-py   80.312     104.49   ","o -pf-s    65.783     117.42   ","o -pf-sx   58.314     106.59   ","o -pf-sy   57.621     105.04   ","p2-pf-pf   85.030     98.240   ","p2-pf-px   83.137     108.28   ","p2-pf-py   81.676     110.87   ","p2-pf-s    68.307     111.28   ","p2-pf-sx   65.549     95.730   ","p2-pf-sy   64.541     95.950   ","pf-pf-s    64.452     107.91   ","px-pf-s    66.458     107.62   ","py-pf-s    65.679     108.73   ","s -pf-s    43.414     178.44   ","s -pf-sx   48.826     108.32   ","s -pf-sy   48.370     106.93   ","c3-px-ca   46.648     104.79   ","c3-px-ce   46.683     104.86   ","c3-px-cf   46.683     104.86   ","c3-px-ne   60.976     102.46   ","c3-px-nf   60.976     102.46   ","c3-px-o    60.307     113.79   ","c3-px-pe   61.145     105.73   ","c3-px-pf   61.145     105.73   ","c3-px-py   58.192     103.11   ","c3-px-sx   45.492     99.550   ","c3-px-sy   44.530     103.41   ","ca-px-ca   46.837     104.15   ","ca-px-o    62.137     107.50   ","c -px-c3   46.307     101.72   ","ce-px-ce   46.926     104.21   ","ce-px-o    60.493     113.79   ","cf-px-cf   46.926     104.21   ","cf-px-o    60.493     113.79   ","c -px-o    58.294     114.47   ","ne-px-ne   79.109     103.22   ","ne-px-o    79.281     114.13   ","nf-px-nf   79.109     103.22   ","nf-px-o    79.281     114.13   ","o -px-pe   76.837     116.50   ","o -px-pf   76.837     116.50   ","o -px-py   71.388     114.20   ","o -px-sx   54.930     112.81   ","o -px-sy   54.586     113.54   ","pe-px-pe   79.592     110.71   ","pf-px-pf   79.592     110.71   ","py-px-py   73.550     107.78   ","sx-px-sx   46.354     96.240   ","sy-px-sy   44.807     102.36   ","c3-py-n4   57.271     103.83   ","c3-py-na   59.344     106.89   ","c3-py-o    59.442     116.68   ","c3-py-oh   62.641     100.16   ","c3-py-os   61.038     105.39   ","c3-py-px   57.225     106.27   ","c3-py-py   56.530     109.83   ","c3-py-sx   43.696     106.36   ","ca-py-ca   46.314     107.55   ","ca-py-o    60.635     114.33   ","ca-py-oh   62.332     102.87   ","ca-py-os   62.763     101.36   ","c -py-c3   44.799     110.36   ","c -py-c    45.772     104.20   ","ce-py-ce   46.806     106.54   ","ce-py-o    60.977     114.04   ","ce-py-oh   61.997     104.77   ","ce-py-os   61.932     104.88   ","cf-py-cf   46.806     106.54   ","cf-py-o    60.977     114.04   ","cf-py-oh   61.997     104.77   ","cf-py-os   61.932     104.88   ","c -py-o    59.457     114.00   ","c -py-oh   61.100     103.22   ","c -py-os   62.044     100.01   ","n3-py-ne   79.409     108.76   ","n4-py-o    72.867     115.58   ","n4-py-py   98.929     55.100   ","na-py-o    76.532     122.40   ","na-py-py   105.83     50.880   ","ne-py-ne   78.402     118.19   ","ne-py-o    82.910     113.21   ","ne-py-oh   83.005     104.70   ","ne-py-os   81.559     108.29   ","nf-py-nf   78.402     118.19   ","nf-py-o    82.910     113.21   ","nf-py-oh   83.005     104.70   ","nf-py-os   81.559     108.29   ","oh-py-oh   83.937     101.68   ","oh-py-pe   79.277     104.84   ","oh-py-pf   79.277     104.84   ","oh-py-px   74.246     104.30   ","oh-py-py   76.047     100.45   ","oh-py-sx   57.417     100.94   ","oh-py-sy   59.053     101.47   ","o -py-oh   81.623     115.83   ","o -py-os   81.496     115.99   ","o -py-pe   76.936     114.56   ","o -py-pf   76.936     114.56   ","o -py-px   72.318     111.37   ","o -py-py   69.944     120.43   ","os-py-os   83.760     101.82","os-py-py   74.513     104.59","os-py-sx   56.596     103.86","os-py-sy   58.853     102.12","o -py-sx   53.190     118.56","o -py-sy   56.689     111.71","pe-py-pe   80.108     107.14","pf-py-pf   80.108     107.14","py-py-py   72.354     112.70","py-py-sx   75.004     61.540","sy-py-sy   45.561     105.17","c1-s2-o    94.269     117.25","c2-s2-n2   98.098     110.84","c2-s2-o    94.864     114.70","cl-s2-n1   92.974     117.70","f -s2-n1   122.91     116.90","n1-s2-o    127.99     108.46","n2-s2-o    117.91     121.20","o -s2-o    118.44     116.17","o -s2-s    91.358     118.30","s -s2-s    74.776     115.04","br-s4-br   74.689     98.020","br-s4-c3   72.437     92.980","br-s4-o    84.014     112.07","c1-s4-c1   77.086     93.550","c1-s4-o    94.436     110.36","c2-s4-c2   73.133     102.29","c2-s4-c3   74.359     94.950","c2-s4-o    95.340     107.09","c3-s4-c3   72.538     96.120","c3-s4-ca   73.801     95.000","c3-s4-f    99.956     91.700","c3-s4-hs   53.159     90.600","c3-s4-i    64.204     90.530","c3-s4-n2   98.749     90.590","c3-s4-n3   92.849     95.770","c3-s4-n    92.379     96.070","c3-s4-n4   88.918     92.470","c3-s4-na   93.247     93.070","c3-s4-nh   92.347     97.080","c3-s4-no   89.712     89.530","c3-s4-o    92.851     106.71","c3-s4-oh   97.024     90.280","c3-s4-os   97.226     90.060","c3-s4-p2   91.018     94.370","c3-s4-p3   93.042     96.540","c3-s4-p4   87.791     97.400","c3-s4-p5   93.163     99.180","c3-s4-s4   75.465     89.500","c3-s4-s    71.946     98.720","c3-s4-s6   72.311     97.480","c3-s4-sh   71.328     94.660","c3-s4-ss   71.131     95.310","ca-s4-ca   74.616     95.210","ca-s4-o    94.489     106.63","c -s4-c3   72.142     95.070","c -s4-c    74.707     86.830","cl-s4-cl   92.643     97.680","cl-s4-o    100.53     108.34","c -s4-o    91.597     106.17","cx-s4-cx   102.27     48.800","cx-s4-o    91.767     110.00","f -s4-f    137.11     92.710","f -s4-o    129.26     106.81","f -s4-s    90.806     107.50","hs-s4-hs   42.707     87.000","hs-s4-n1   72.280     90.510","hs-s4-o    69.666     110.27","i -s4-i    68.021     97.290","i -s4-o    69.889     113.91","n1-s4-n1   127.59     94.020","n1-s4-o    122.83     110.09","n2-s4-n2   133.52     90.170","n2-s4-o    126.11     107.57","n3-s4-n3   121.84     91.190","n3-s4-o    117.83     110.43","n4-s4-n4   106.42     94.610","n4-s4-o    110.58     104.91","na-s4-na   112.12     103.10","na-s4-o    116.39     109.75","nh-s4-nh   121.52     92.240","nh-s4-o    119.65     107.54","n -s4-n    120.83     91.300","n -s4-o    118.81     107.44","no-s4-no   111.99     83.400","no-s4-o    110.17     103.58","oh-s4-oh   120.17     100.34","o -s4-o    127.04     114.11","o -s4-oh   120.72     110.10","o -s4-os   121.93     108.22","o -s4-p2   110.60     106.77","o -s4-p3   115.78     106.51","o -s4-p4   109.47     103.36","o -s4-p5   123.82     96.950","o -s4-s4   91.337     104.55","o -s4-s    88.312     112.22","o -s4-s6   92.094     102.84","o -s4-sh   86.714     107.51","os-s4-os   124.37     94.070","o -s4-ss   86.001     109.49","p2-s4-p2   118.88     92.620","p3-s4-p3   122.72     95.710","p5-s4-p5   126.78     93.860","s4-s4-s4   77.030     90.170","s4-s4-s6   77.030     90.170","s6-s4-s6   75.638     93.520","sh-s4-sh   69.229     102.76","sh-s4-ss   69.301     102.64","s -s4-s    70.495     108.08","ss-s4-ss   71.889     95.470","br-s6-br   77.581     101.57","br-s6-c3   73.519     98.990","br-s6-f    94.581     100.60","br-s6-o    90.691     107.58","c1-s6-c1   75.601     99.990","c1-s6-o    97.406     107.98","c2-s6-c2   72.969     102.75","c2-s6-c3   71.521     104.05","c2-s6-o    96.507     106.58","c3-s6-c3   70.681     103.83","c3-s6-ca   71.693     103.17","c3-s6-cy   73.114     94.680","c3-s6-f    98.119     95.900","c3-s6-hs   51.078     100.62","c3-s6-i    61.761     97.740","c3-s6-n2   90.421     112.48","c3-s6-n3   92.504     101.97","c3-s6-n    90.797     103.44","c3-s6-n4   87.728     99.400","c3-s6-na   90.979     102.81","c3-s6-nh   90.894     104.32","c3-s6-no   86.016     99.570","c3-s6-o    93.703     108.61","c3-s6-oh   94.842     98.740","c3-s6-os   96.240     96.420","c3-s6-p2   86.273     106.47","c3-s6-p3   90.571     103.40","c3-s6-p4   84.641     104.12","c3-s6-p5   91.629     103.46","c3-s6-s4   72.386     98.100","c3-s6-s    71.088     104.50","c3-s6-s6   71.006     101.95","c3-s6-sh   70.399     101.84","c3-s6-ss   69.952     102.47","ca-s6-ca   72.567     103.08","ca-s6-o    97.373     104.09","c -s6-c3   70.322     101.24","c -s6-c    69.677     99.820","cc-s6-o    95.603     103.76","cl-s6-cl   90.995     101.25","cl-s6-f    105.57     99.000","cl-s6-o    101.23     107.52","c -s6-o    91.492     107.97","c -s6-os   91.455     102.12","cx-s6-cx   101.68     54.700","cy-s6-o    91.172     110.52","f -s6-f    137.57     89.710","f -s6-o    130.19     106.54","hs-s6-hs   40.502     99.020","hs-s6-n1   77.206     97.270","hs-s6-o    72.305     107.68","i -s6-i    67.346     99.250","i -s6-o    70.931     108.82","n1-s6-n1   147.50     95.520","n1-s6-o    137.17     107.52","n2-s6-n2   132.30     98.610","n2-s6-o    124.13     119.10","n2-s6-oh   123.65     106.96","n2-s6-os   126.38     103.25","n3-s6-n3   123.03     98.440","n3-s6-o    124.79     107.43","n3-s6-os   124.07     99.660","n4-s6-n4   105.68     101.85","n4-s6-o    115.12     102.92","na-s6-na   119.67     98.040","na-s6-o    123.18     105.82","nh-s6-nh   123.66     94.560","nh-s6-o    123.65     107.21","n -s6-n    116.38     104.16","n -s6-o    122.69     107.02","no-s6-no   107.92     91.630","no-s6-o    109.64     107.43","n -s6-os   122.46     99.230","oh-s6-oh   124.67     100.34","oh-s6-os   127.39     96.810","oh-s6-p2   108.69     109.67","o -s6-o    128.20     120.05","o -s6-oh   126.32     108.05","o -s6-os   126.62     108.56","o -s6-p2   111.30     106.61","o -s6-p3   116.33     107.07","o -s6-p4   107.38     105.67","o -s6-p5   118.51     106.64","o -s6-s4   90.199     107.85","o -s6-s    90.887     110.29","o -s6-s6   90.953     106.07","o -s6-sh   89.506     106.81","os-s6-os   126.64     98.700","o -s6-ss   88.847     107.43","p3-s6-p3   114.93     110.17","p5-s6-p5   120.16     104.49","s4-s6-s4   72.429     101.99","s4-s6-s6   77.030     90.170","s6-s6-s6   71.972     103.29","sh-s6-sh   69.961     106.43","sh-s6-ss   71.071     102.64","s -s6-s    71.394     109.34","ss-s6-ss   71.189     101.82","br-sh-hs   49.791     95.640","c1-sh-hs   55.580     95.990","c2-sh-hs   52.778     96.790","c3-sh-hs   51.361     96.400","ca-sh-hs   53.161     95.500","cc-sh-hs   53.591     95.010","c -sh-hs   53.042     94.470","f -sh-hs   71.420     96.500","hs-sh-hs   42.155     93.000","hs-sh-i    44.148     96.440","hs-sh-n1   72.794     93.510","hs-sh-n2   67.814     95.820","hs-sh-n    68.213     95.590","hs-sh-n3   67.725     95.980","hs-sh-n4   66.458     93.130","hs-sh-na   67.804     97.380","hs-sh-nh   66.944     101.11","hs-sh-no   66.751     92.930","hs-sh-o    67.503     109.23","hs-sh-oh   68.281     98.640","hs-sh-os   69.115     98.150","hs-sh-p2   66.084     99.120","hs-sh-p3   62.144     95.810","hs-sh-p4   63.188     94.220","hs-sh-p5   64.112     94.520","hs-sh-s    47.237     102.87","hs-sh-s4   48.513     92.160","hs-sh-s6   49.509     93.830","hs-sh-sh   49.372     99.070","hs-sh-ss   49.131     99.170","br-ss-br   77.455     102.92","br-ss-c3   73.438     99.030","c1-ss-c1   77.701     98.300","c1-ss-c3   72.838     101.86","c2-ss-c2   75.153     99.560","c2-ss-c3   72.568     100.37","c2-ss-cy   76.860     88.910","c2-ss-n2   92.922     106.76","c2-ss-na   93.759     100.51","c2-ss-os   100.02     89.760","c2-ss-ss   75.743     92.260","c3-ss-c3   71.051     99.240","c3-ss-ca   71.145     102.10","c3-ss-cc   72.106     100.64","c3-ss-cd   72.106     100.64","c3-ss-cl   80.033     99.400","c3-ss-cy   72.699     94.270","c3-ss-f    95.769     97.490","c3-ss-i    67.953     100.00","c3-ss-n1   94.433     98.440","c3-ss-n2   94.643     96.080","c3-ss-n3   91.857     98.830","c3-ss-n    91.130     100.30","c3-ss-n4   90.288     97.790","c3-ss-na   92.714     96.590","c3-ss-nh   91.350     100.63","c3-ss-no   89.523     98.620","c3-ss-o    92.362     106.99","c3-ss-oh   92.897     98.280","c3-ss-os   92.581     98.210","c3-ss-p2   95.479     98.410","c3-ss-p3   90.885     98.700","c3-ss-p4   91.629     98.160","c3-ss-p5   90.364     100.06","c3-ss-s4   70.640     96.370","c3-ss-s    70.410     101.90","c3-ss-s6   71.595     96.760","c3-ss-sh   70.887     101.93","c3-ss-ss   70.258     103.39","ca-ss-ca   73.541     98.830","ca-ss-cc   77.818     89.470","ca-ss-cd   77.818     89.470","ca-ss-cl   80.234     101.05","ca-ss-n    97.427     90.990","ca-ss-na   93.087     99.320","ca-ss-nc   97.913     94.760","ca-ss-nd   97.913     94.760","ca-ss-ss   70.425     105.13","c -ss-c2   76.536     92.430","c -ss-c3   71.828     99.160","c -ss-c    71.820     101.40","c -ss-cc   75.135     94.890","cc-ss-cc   78.031     90.240","cc-ss-cd   77.807     90.760","cc-ss-n    96.775     93.580","cc-ss-na   93.760     99.330","cc-ss-nc   99.545     93.220","cc-ss-os   94.746     98.810","cc-ss-ss   74.869     93.800","cd-ss-cd   78.031     90.240","cd-ss-n    96.775     93.580","cd-ss-na   93.760     99.330","cd-ss-nd   99.545     93.220","cd-ss-os   94.746     98.810","cd-ss-ss   74.869     93.800","cl-ss-cl   90.057     103.37","cx-ss-cx   102.21     48.300","f -ss-f    129.65     98.300","f -ss-ss   90.124     108.30","i -ss-i    72.646     106.29","n1-ss-n1   128.76     96.960","n2-ss-n2   125.32     96.750","n3-ss-n3   117.07     102.34","n4-ss-n4   111.99     101.19","na-ss-na   116.20     102.81","nc-ss-nc   126.82     97.990","nd-ss-nd   126.82     97.990","nh-ss-nh   114.99     107.89","n -ss-n    116.48     103.10","no-ss-no   108.24     106.43","oh-ss-oh   118.44     104.25","o -ss-o    124.03     119.30","o -ss-p5   114.30     106.41","o -ss-s6   89.483     105.39","os-ss-os   118.04     102.99","o -ss-ss   88.228     112.70","p2-ss-p2   127.76     99.520","p3-ss-p3   117.16     101.67","p5-ss-p5   126.59     87.370","s4-ss-s4   71.661     96.080","s4-ss-s6   70.568     101.26","s6-ss-s6   71.193     101.81","sh-ss-sh   70.979     107.54","sh-ss-ss   71.215     106.53","s -ss-s    67.904     115.04","ss-ss-ss   70.653     107.93","c3-sx-ca   72.223     96.640","c3-sx-cc   73.054     95.180","c3-sx-ce   72.861     95.290","c3-sx-cf   72.861     95.290","c3-sx-ne   93.362     90.060","c3-sx-nf   93.362     90.060","c3-sx-o    91.942     107.52","c3-sx-pe   91.537     94.320","c3-sx-pf   91.537     94.320","c3-sx-px   88.346     96.460","c3-sx-py   88.211     95.670","c3-sx-sx   67.226     91.470","c3-sx-sy   68.899     95.470","ca-sx-ca   72.893     95.750","ca-sx-o    92.722     107.15","c -sx-c3   72.536     92.710","c -sx-c    74.104     86.850","cc-sx-o    94.293     104.81","ce-sx-ce   73.461     94.960","ce-sx-o    92.502     108.23","cf-sx-cf   73.461     94.960","cf-sx-o    92.502     108.23","c -sx-o    90.915     106.17","ne-sx-ne   107.64     106.45","ne-sx-o    114.10     109.81","nf-sx-nf   107.64     106.45","nf-sx-o    114.10     109.81","o -sx-pe   111.80     106.43","o -sx-pf   111.80     106.43","o -sx-px   109.14     104.77","o -sx-py   106.15     109.13","o -sx-sx   79.764     104.65","o -sx-sy   85.123     103.41","pe-sx-pe   120.09     92.620","pf-sx-pf   120.09     92.620","py-sx-py   133.31     69.230","sx-sx-sx   69.059     84.900","sy-sx-sy   69.768     93.520","c3-sy-ca   70.945     103.93","c3-sy-cc   71.767     101.95","c3-sy-ce   71.136     103.53","c3-sy-cf   71.136     103.53","c3-sy-ne   92.368     102.19","c3-sy-nf   92.368     102.19","c3-sy-o    93.792     107.85","c3-sy-pe   85.480     106.03","c3-sy-pf   85.480     106.03","c3-sy-px   85.416     103.62","c3-sy-py   87.474     103.39","c3-sy-sx   66.097     104.64","c3-sy-sy   67.466     100.78","ca-sy-ca   71.127     104.44","ca-sy-cc   71.045     105.09","ca-sy-n3   92.241     102.44","ca-sy-n    90.479     105.37","ca-sy-ne   92.539     103.01","ca-sy-nh   90.475     105.50","ca-sy-o    94.276     108.35","ca-sy-oh   93.834     101.30","ca-sy-os   96.750     92.980","c -sy-c3   70.399     101.25","c -sy-c    69.867     99.810","cc-sy-n3   92.404     102.53","cc-sy-o    94.752     107.89","cd-sy-n3   92.404     102.53","cd-sy-nh   94.463     97.200","cd-sy-o    94.752     107.89","ce-sy-ce   71.811     102.78","ce-sy-o    94.373     108.38","cf-sy-cf   71.811     102.78","cf-sy-o    94.373     108.38","c -sy-o    91.740     107.48","n2-sy-o    121.87     123.53","n3-sy-ne   120.03     101.93","n3-sy-o    123.42     107.13","na-sy-na   119.37     98.040","nc-sy-nc   132.58     98.040","nd-sy-nd   132.58     98.040","ne-sy-ne   122.92     98.620","ne-sy-o    123.16     109.65","nf-sy-nf   122.92     98.620","nf-sy-o    123.16     109.65","nh-sy-o    123.05     106.23","n -sy-o    122.19     107.54","o -sy-o    126.37     121.41","o -sy-oh   125.99     106.68","o -sy-os   123.06     107.52","o -sy-pe   109.50     106.90","o -sy-pf   109.50     106.90","o -sy-px   108.12     106.17","o -sy-py   111.15     106.67","o -sy-sx   83.961     106.33","o -sy-sy   84.205     106.19","py-sy-py   112.34     104.49","sx-sy-sx   66.808     101.99","sy-sy-sy   66.534     103.29","c2-c1-cf   60.047     179.05","c3-c1-ch   57.725     178.43","nf-c1-s    73.610     175.82","br-c2-cf   64.279     121.53","cd-c2-h4   49.786     119.85","cd-c2-nh   86.562     123.12","cd-c2-o    91.352     123.59","cf-c2-cl   72.107     123.47","cf-c2-h4   49.654     122.31","cf-c2-na   86.108     124.17","cf-c2-nh   87.822     120.71","cf-c2-no   86.097     119.65","cf-c2-o    91.992     123.37","cf-c2-oh   88.571     123.13","cf-c2-os   87.995     122.80","h4-c2-nf   64.858     119.51","h5-c2-nf   64.691     119.85","nf-c2-os   114.21     118.76","nf-c2-ss   82.205     120.51","n -c2-nf   109.32     125.34","ca-c3-cf   65.618     112.21","cd-c3-cx   65.894     112.10","c -c3-cf   65.527     111.89","cd-c3-hx   47.588     111.01","cd-c3-n2   84.630     110.31","cd-c3-n4   81.467     115.58","cd-c3-na   83.647     113.15","cd-c3-p5   79.513     116.23","cf-c3-cf   65.833     111.47","cf-c3-n    84.349     110.22","cf-c3-oh   84.971     111.19","cf-c3-os   85.412     109.50","cf-c3-ss   63.337     110.72","cd-ca-cq   66.010     124.30","cf-ca-na   84.062     119.92","ch-ca-cq   67.320     121.53","cl-ca-cq   71.726     120.39","cq-ca-f    88.831     119.42","cq-ca-h4   48.404     120.09","cq-ca-na   90.665     108.79","cq-ca-nb   86.369     123.58","cq-ca-nh   85.714     121.56","cq-ca-oh   86.623     120.85","cq-ca-ss   65.950     111.17","ca-c -nf   85.290     114.71","br-cd-c    65.156     116.28","br-cd-cd   63.389     124.05","br-cd-cc   63.686     124.23","br-cd-na   80.565     121.58","ca-cd-cf   64.258     127.01","ca-cd-nh   84.253     122.13","cd-c -cf   66.433     115.57","cd-cd-f    88.377     119.19","c -cd-ch   67.046     117.88","cd-cd-sy   61.106     128.25","cc-cd-f    89.570     121.19","cc-cd-no   82.947     128.69","c -cd-f    87.759     116.98","ch-cd-na   84.878     122.61","ch-cd-ss   63.762     120.73","cd-c -h4   47.598     114.83","cl-cd-na   90.511     121.12","cl-cd-ss   71.934     119.85","c -cd-nf   84.503     119.88","cd-c -s    64.011     126.28","cd-c -ss   64.406     112.40","cx-cd-nc   83.147     127.82","cx-cd-os   85.414     118.07","cc-c -cx   65.553     117.43","cc-c -nc   86.534     113.75","cf-c -cx   65.246     117.39","cf-c -h4   47.181     114.89","cf-c -ss   64.794     110.49","na-cd-no   105.31     124.59","na-cd-oh   111.74     117.48","na-cd-sx   79.683     117.02","na-cd-sy   79.507     120.46","nd-cd-no   106.92     121.73","nc-cd-nc   110.82     128.07","nc-cd-nf   107.79     129.01","nc-cd-no   108.24     122.75","nc-cd-sh   79.198     124.97","nc-cd-sx   76.768     127.74","nc-cd-sy   79.255     123.03","nf-cd-ss   81.707     117.03","n -cd-n2   112.93     119.42","no-cd-os   109.06     117.55","no-cd-ss   79.693     121.06","ca-cc-cf   66.694     124.90","ca-cc-na   83.626     123.45","cd-cc-cg   67.080     125.79","cd-cc-cy   65.987     122.05","cd-cc-nd   88.069     123.82","cc-cc-cy   64.938     122.04","cf-cc-nc   86.641     123.98","c -cc-h4   47.105     118.19","na-cc-nh   110.79     117.28","na-cc-ss   83.703     111.46","nc-cc-nc   107.60     125.70","oh-cc-os   115.44     111.61","c2-cf-cl   72.080     119.76","c2-cf-h4   49.154     124.55","c2-cf-n1   91.289     118.23","c2-cf-na   87.216     119.19","c2-cf-oh   87.984     123.70","c3-cf-ch   66.013     117.22","c3-cf-ne   84.378     120.68","c3-cf-nh   82.733     119.56","ca-cf-cf   65.684     119.54","ca-cf-cl   72.181     114.59","ca-cf-h4   47.047     116.99","ca-cf-nh   85.466     115.58","ca-cf-os   85.838     115.91","ca-cf-ss   63.378     117.52","c -cf-ca   65.478     118.28","cd-cf-cc   65.259     130.61","c -cf-cf   65.150     120.98","c -cf-ch   66.500     118.42","cd-cf-h4   47.935     115.68","c -cf-cl   71.821     115.47","cd-cf-nh   85.299     118.05","c -cf-cy   74.704     88.440","cf-cf-cl   71.617     117.22","cf-cf-oh   86.685     116.85","ce-cf-cy   62.247     137.58","ce-cf-h4   49.339     122.95","ce-cf-n1   90.464     119.94","ce-cf-nh   87.337     121.38","ch-cf-n2   87.851     121.14","c -cf-oh   86.196     115.76","c -cf-os   86.086     114.67","h4-cf-n1   64.863     116.64","h4-cf-nf   62.153     115.65","n2-cf-os   114.21     117.95","n2-cf-ss   81.512     117.23","nf-cf-nh   111.31     113.64","ne-cf-nh   112.34     119.27","ca-ce-cd   64.611     130.88","c -ce-cc   66.092     117.82","c -ce-n2   88.177     114.41","h4-ce-nf   64.320     120.56","c1-ch-cd   58.883     178.61","ch-cg-cg   60.571     179.58","n -c -nf   113.60     110.26","ca-cq-na   86.507     119.50","nb-cq-nb   110.03     125.79","cd-cx-hc   47.813     113.93","cf-cy-h2   45.874     117.40","cf-cy-n    94.195     87.940","cf-cy-ss   60.454     120.54","cd-n2-na   91.793     109.24","cd-n2-nh   88.704     118.47","c3-n4-cd   64.438     111.04","c3-na-cq   65.414     119.62","ca-na-cq   67.035     120.86","cd-na-cf   64.694     126.61","cq-nb-nb   86.918     120.96","c -n -cf   63.457     131.38","ca-nc-nd   92.520     108.34","c2-nf-ch   70.178     123.23","c -nf-sy   65.604     116.43","c3-nh-ce   65.126     120.12","cd-nh-n2   85.504     120.09","cd-nh-sy   62.976     122.52","cf-nh-sy   65.279     113.39","hn-n -nd   62.278     115.42","cd-no-o    87.737     117.49","n3-py-nf   79.409     108.76","cd-s6-o    95.603     103.76","cd-sh-hs   53.591     95.010","c -ss-cd   75.135     94.890","c3-sx-cd   73.054     95.180","cd-sx-o    94.293     104.81","c3-sy-cd   71.767     101.95","ca-sy-cd   71.045     105.09","ca-sy-nf   92.539     103.01","cc-sy-nh   94.463     97.200","n3-sy-nf   120.03     101.93","cl-py-ne   67.181     109.16","ce-ce-nh   85.786     116.41","cp-ca-os   87.894     116.91","ca-cc-ca   65.280     122.94","h1-c3-i    39.280     103.88","h4-c2-h4   37.559     117.92","c -ss-ss   72.810     97.680","f -py-ne   83.682     108.60","ca-nh-ce   65.017     127.74","ce-cx-cx   64.347     118.62","py-ne-py   111.02     121.41","c -cd-ss   62.961     121.97","s -p5-ss   46.401     116.67","cx-c3-nh   86.752     103.86","cc-cc-cl   72.034     119.99","cd-na-cx   66.440     116.39","h1-cy-nh   59.704     113.86","h5-c -os   63.962     113.09","c2-c3-n4   81.944     113.64","c2-cx-c3   65.275     115.48","c3-c2-cx   64.810     117.87","br-cx-cx   62.999     119.04","cc-cf-ch   68.168     122.27","c3-c3-sx   63.092     110.50","ca-cy-hc   46.450     114.53","cx-c1-n1   74.188     178.25","cl-py-cl   61.568     101.95","c2-ce-cx   66.366     122.74","c3-c -cx   64.715     116.04","cf-cc-os   87.197     123.07","cd-cd-cl   72.034     119.99","c3-py-ca   46.073     107.27","c3-c3-py   80.645     111.57","c3-py-s    46.250     113.85","ca-c -cx   64.997     117.66","ce-ce-os   86.756     115.19","c3-n4-cx   62.636     117.29","h4-ce-sy   42.563     115.00","hx-cy-n4   58.977     110.62","cy-no-o    84.157     116.83","cc-cd-cx   66.301     124.15","ca-nb-na   87.254     118.78","cl-c3-cy   71.118     111.89","f -c2-h4   66.183     112.05","ca-py-s    45.997     116.31","cl-c3-cx   71.664     110.76","ca-nh-cy   63.219     126.62","cy-cy-no   79.836     115.43","ce-n1-n1   77.561     177.62","cy-cy-hx   45.080     115.92","ce-n -hn   48.071     113.83","c3-cx-cu   63.779     120.91","cf-cf-ne   86.585     120.79","f -p5-na   88.711     89.260","h4-ce-nh   62.318     115.58","ne-c -s    82.148     124.23","ca-os-py   83.011     123.31","cf-ce-cl   71.390     121.94","cy-cy-n4   90.361     89.940","na-cc-sh   79.224     122.95","nb-na-o    113.39     118.13","c -cx-n3   82.187     116.96","cd-cy-hc   48.302     107.20","f -c3-no   111.08     107.76","ce-cd-na   85.967     124.93","cq-cp-cq   69.705     108.02","os-py-s    59.825     116.22","c -c3-cy   65.476     110.88","cy-c2-ha   45.849     118.59","cp-cq-cp   69.705     108.02","cx-cu-cx   89.228     63.190","cu-c2-ha   50.414     121.49","cd-ce-cg   68.168     122.27","cf-ne-ne   87.949     113.17","c3-c2-no   82.781     115.94","f -cy-f    120.35     108.56","c2-cy-hc   46.979     112.80","c3-c2-cy   64.260     117.99","c -ce-h4   46.659     118.08","cf-cc-n    86.203     124.20","cd-cc-i    60.056     124.28","ce-cf-cl   71.390     121.94","cl-c3-p5   92.521     109.52","c2-c3-no   83.742     107.19","ce-nf-nf   87.949     113.17","c1-c3-cx   66.544     112.35","ce-c3-h2   46.896     112.27","na-cd-na   115.93     106.60","cx-cx-n4   113.25     60.300","c1-cx-hc   48.408     114.86","cg-ca-nb   87.852     116.87","ce-c2-f    90.032     122.62","cp-ca-cq   70.964     111.52","cl-py-nf   67.181     109.16","ca-c3-cy   65.233     112.32","ch-cd-nd   85.036     123.03","h1-cy-ss   41.667     111.56","h5-cc-n2   63.976     123.28","cc-na-cy   64.047     126.73","c -c3-no   83.428     106.99","c3-py-c3   46.116     105.72","hx-c3-n3   60.702     111.73","cf-cf-nh   85.786     116.41","c3-n3-py   81.527     118.27","h5-c2-os   64.726     110.95","cc-c3-ce   66.308     110.89","n4-c3-p5   104.05     106.09","ne-cd-ss   79.536     126.00","na-cd-ne   111.25     122.47","cl-c3-h3   48.652     107.66","h5-c -s    44.037     123.51","cf-ce-ss   63.673     120.95","c3-c2-f    87.663     113.28","h4-c2-oh   64.512     114.61","ne-ce-nf   108.27     127.96","cc-n -cd   67.143     121.05","f -py-f    90.389     97.510","n -cc-os   110.41     119.02","cq-cp-nb   85.943     120.01","c -c -s    64.027     121.31","cf-ce-os   88.396     120.23","br-ce-c2   64.169     120.52","cp-nb-na   87.511     118.11","n -s6-oh   123.28     97.300","cd-c3-h2   47.679     110.47","nb-ca-sy   81.256     115.73","na-sy-o    122.95     105.30","hx-cx-hx   37.969     115.77","cd-cf-ne   86.147     122.39","h5-c -oh   65.262     109.49","cy-n -cy   71.371     94.550","br-c3-no   81.143     106.96","c2-ss-s4   73.233     92.420","c3-nh-o    85.477     117.53","br-cc-ss   65.672     120.06","c -ce-ss   64.495     113.23","c3-n -n3   82.135     117.56","h5-ca-na   62.521     115.80","n2-nh-oh   106.30     117.89","c2-c3-p5   80.813     112.22","c3-cx-nh   82.121     116.58","c2-cc-ss   62.687     127.48","c -ca-na   84.333     117.81","cl-c2-n2   91.772     121.45","n2-s4-ne   122.20     104.29","nc-c -s    82.136     124.47","o -sy-ss   85.092     107.59","c2-ce-ss   62.956     123.86","c3-cx-ca   64.734     117.01","cc-cc-nf   87.342     121.68","ca-nd-cd   73.420     104.24","cc-n2-oh   89.258     113.25","ca-os-sy   63.798     118.01","hx-c3-p5   54.750     107.59","ca-ce-n    83.340     118.99","h4-ce-sx   41.742     115.27","c3-ce-ne   83.806     116.23","c1-n1-ce   61.729     176.87","c3-n2-cd   67.858     117.01","cc-c3-h2   47.679     110.47","ca-ce-cg   67.208     116.47","c2-cc-na   86.738     123.27","ca-c3-s4   63.907     109.52","n2-cf-nf   111.80     120.69","ce-cf-ss   63.673     120.95","c3-cx-ss   62.514     114.16","nh-ce-nh   108.62     119.71","cd-c -ne   87.008     112.22","na-c3-ss   82.873     103.15","cf-cf-os   86.756     115.19","cx-c3-h2   46.468     114.01","cv-ss-cy   79.244     82.620","ss-cy-ss   68.296     95.040","ce-cx-os   82.835     117.21","nb-ca-ne   109.02     121.41","br-ca-nb   81.701     116.35","c3-nh-os   84.400     110.37","c2-nh-p5   81.068     125.90","br-ca-cp   63.564     121.39","cc-ce-cc   67.224     116.17","c3-nh-s6   63.928     116.49","cx-c3-na   82.551     114.78","ca-os-p3   85.566     110.46","ce-cf-sy   62.892     123.19","ca-n2-n1   92.483     118.48","cd-cd-no   82.299     125.95","na-n2-os   113.05     104.34","ce-c3-f    88.332     110.31","cx-cc-na   81.840     127.21","n -n2-na   113.87     106.04","c3-cf-cc   67.117     117.43","ca-na-cy   63.636     128.06","h1-c3-py   54.323     109.38","cy-s6-cy   75.496     86.770","ce-ce-s4   63.624     119.12","c3-p3-cy   45.442     103.85","h2-cx-os   60.942     114.70","c -c -ce   64.646     115.44","ce-cy-h1   46.242     115.49","cx-c3-ss   64.879     105.42","cg-ce-ss   63.731     118.19","br-cy-cy   61.847     119.27","c -cy-cl   71.094     112.18","c -cx-n    81.704     120.51","br-c3-f    82.493     109.62","c3-n4-cy   63.514     112.13","ce-cv-ss   61.912     130.09","cc-cd-i    60.200     124.28","c2-ss-ca   73.005     102.78","c -cx-ce   64.969     116.84","cy-nh-cy   71.537     93.310","cx-c -h4   46.665     115.38","c -n4-c3   63.969     108.76","f -cy-py   99.595     113.19","n2-c3-ss   80.436     109.39","c3-ss-cf   71.418     101.28","ce-cy-hc   46.374     114.84","br-cc-nc   82.466     116.25","h3-c3-n    61.280     109.88","ca-ne-cd   67.557     123.67","cx-n -cy   64.984     116.21","cl-c3-s4   71.477     111.99","cp-cq-nb   85.943     120.01","cc-cd-o    86.659     136.06","hx-cy-hx   38.598     110.80","cc-na-sy   61.877     125.17","h1-cy-na   62.857     106.38","h4-cf-sy   42.563     115.00","c -p5-c3   44.432     111.28","ca-c -nc   84.546     117.03","c3-os-sy   63.872     115.05","cd-ne-sy   65.441     120.78","cx-ca-nb   85.768     116.90","nc-ss-ss   93.760     97.440","hp-p5-os   45.642     103.08","ca-n -oh   84.294     115.62","c3-s6-ne   91.348     108.19","c1-cx-h1   48.407     114.80","na-c3-oh   109.81     108.59","n -nc-nd   109.77     119.88","c3-na-nb   85.173     113.14","ne-c -os   113.52     112.01","br-ce-ce   64.975     115.22","cc-c2-oh   91.119     115.18","c1-cx-os   84.507     117.43","nc-cc-os   109.64     121.72","br-ce-cf   63.865     121.60","cy-c3-f    87.269     111.48","h5-ce-ne   62.727     113.65","n3-py-n3   78.976     104.56","br-cc-ca   62.532     126.64","f -c3-na   113.04     110.41","cc-c3-s4   63.350     112.00","ce-cf-sx   64.738     112.97","cc-cc-i    59.680     125.79","c -cg-ch   58.652     176.69","ce-c3-hx   47.212     110.88","cd-na-cy   64.047     126.73","br-c3-c2   63.737     111.17","ce-ce-cg   68.210     114.64","cl-cd-nd   90.599     121.29","n -ca-na   109.14     117.17","cx-cd-nd   83.980     121.60","cl-p5-os   69.550     104.53","cx-ss-cy   73.867     91.640","cc-cg-ch   59.342     177.06","cc-sy-oh   92.772     104.12","cq-ca-os   87.894     116.91","ca-cd-ca   65.280     122.94","f -py-nf   83.682     108.60","ca-nh-cf   65.017     127.74","cf-cx-cx   64.347     118.62","py-nf-py   111.02     121.41","c -cc-ss   62.961     121.97","cc-na-cx   66.440     116.39","c2-cf-cx   66.366     122.74","ce-cd-os   87.197     123.07","cd-cc-cx   66.301     124.15","cf-n1-n1   77.561     177.62","cf-n -hn   48.071     113.83","ce-ce-nf   86.585     120.79","cf-no-o    86.024     118.22","h4-cf-nh   62.318     115.58","nf-c -s    82.148     124.23","na-cd-sh   79.224     122.95","cc-cy-hc   48.302     107.20","cf-cc-na   85.967     124.93","c -cf-h4   46.659     118.08","ce-cd-n    86.203     124.20","cf-c3-h2   46.902     112.27","na-cc-na   115.93     106.60","ch-ca-nb   87.852     116.87","cf-c2-f    90.032     122.62","cg-cc-nc   85.036     123.03","h5-cd-n2   63.978     123.28","cd-c3-cf   66.313     110.89","nf-cc-ss   79.536     126.00","na-cc-nf   111.25     122.47","nf-cf-ne   108.27     127.96","n -cd-os   110.41     119.02","ce-cf-os   88.396     120.23","br-cf-c2   64.169     120.52","cq-nb-na   87.511     118.11","cc-ce-nf   86.147     122.39","cf-s4-ss   74.492     88.650","br-cd-ss   65.672     120.06","c -cf-ss   64.495     113.23","c2-cd-ss   62.687     127.48","n2-s4-nf   122.20     104.29","nd-c -s    82.136     124.47","c2-cf-ss   62.956     123.86","cd-cd-ne   87.342     121.68","ca-nc-cc   73.420     104.24","cd-n2-oh   89.258     113.25","ca-cf-n    83.340     118.99","h4-cf-sx   41.742     115.27","c3-cf-nf   83.812     116.23","c1-n1-cf   61.729     176.87","c3-n2-cc   67.858     117.01","ca-cf-ch   67.208     116.47","c2-cd-na   86.738     123.27","n2-ce-ne   111.80     120.69","nh-cf-nh   108.62     119.71","cc-c -nf   87.008     112.22","cf-cx-os   82.835     117.21","nb-ca-nf   109.02     121.41","br-ca-cq   63.564     121.39","cd-cf-cd   67.224     116.17","cf-ce-sy   62.892     123.19","cc-cc-no   82.299     125.95","cf-c3-f    88.340     110.31","cx-cd-na   81.840     127.21","c3-ce-cd   67.111     117.43","cf-cf-s4   63.624     119.12","c -c -cf   64.646     115.44","cf-cy-h1   46.242     115.49","ch-cf-ss   63.731     118.19","cf-cv-ss   61.912     130.09","c -cx-cf   64.969     116.84","c3-ss-ce   71.418     101.28","cf-cy-hc   46.374     114.84","br-cd-nd   82.466     116.25","ca-nf-cc   67.557     123.67","cd-cc-o    86.659     136.06","cd-na-sy   61.877     125.17","ca-c -nd   84.546     117.03","cc-nf-sy   65.441     120.78","nd-ss-ss   93.760     97.440","c3-s6-nf   91.348     108.19","n -nd-nc   109.77     119.88","nf-c -os   113.52     112.01","br-cf-cf   64.975     115.22","cd-c2-oh   91.119     115.18","nd-cd-os   109.64     121.72","br-cf-ce   63.865     121.60","h5-cf-nf   62.727     113.65","br-cd-ca   62.532     126.64","cd-c3-s4   63.350     112.00","cf-ce-sx   64.738     112.97","cd-cd-i    59.818     125.79","c -ch-cg   58.652     176.69","cf-c3-hx   47.217     110.88","cf-cf-ch   68.210     114.64","cl-cc-nc   90.599     121.29","cx-cc-nc   83.980     121.60","cd-ch-cg   59.342     177.06","cd-sy-oh   92.772     104.12","1c-Pd-2c   60.360     90.000","1c-Pd-2n   87.330     90.000","1c-Pd-3c   38.002     179.55    #derived fom cis-trans","1c-Pd-3n   91.920     177.00","1c-Pd-4c   60.360     90.000","1c-Pd-4n   87.330     90.000","1d-Pd-2c   50.000     75.000 ","1d-Pd-2p   67.014     109.20  ","1d-Pd-4c   50.000     75.000 ","1d-Pd-4p   67.014     109.20 ","1e-Pd-2c   38.154     87.060 ","1e-Pd-2p   74.200     95.170","1e-Pd-3c   66.535     175.57 ","1e-Pd-4c   38.154     87.060 ","1e-Pd-4p   74.200     95.170","1n-Pd-2c   87.330     90.000","1n-Pd-2o   105.95     88.880","1n-Pd-3c   91.920     177.00","1n-Pd-3e   154.74     178.49    ACIWER","1n-Pd-3o   104.20     172.40","1n-Pd-3p   114.00     176.28","2n-Pd-4p   114.00     176.28","3n-Pd-1p   114.00     176.28","4n-Pd-2p   114.00     176.28","1n-Pd-2p   93.600   90.002","2n-Pd-1p   93.600      90.002","2n-Pd-3p   93.600      90.002","3n-Pd-2p   93.600      90.002","3n-Pd-4p   93.600      90.002","4n-Pd-3p   93.600      90.002","4n-Pd-1p   93.600      90.002","1n-Pd-4p   93.600      90.002","1n-Pd-4c   87.330     90.000","1n-Pd-4o   105.95     88.880","1o-Pd-2n   105.95     88.880","1o-Pd-2o   70.500     90.00   ","1o-Pd-3n   104.20     172.40","1o-Pd-3o   70.500     180.0","1o-Pd-4n   105.95     88.880","1o-Pd-4o   70.500     90.00   ","1p-Pd-2d   98.301     79.720  ","1p-Pd-2e   74.215     95.170 ","1p-Pd-2n   93.600     90.000","1p-Pd-2p   94.889     90.000","1p-Pd-2s   62.844     90.020     ","1p-Pd-3n   114.00     176.28","1p-Pd-3p   85.817     159.78  ","1p-Pd-4d   98.301     79.720   ","1p-Pd-4e   74.215     95.170 ","1p-Pd-4n   93.600     90.000","1p-Pd-4p   94.889     90.000","1p-Pd-4s   62.844     90.020   ","1s-Pd-2p   62.750     100.80","1s-Pd-4p   62.750     100.80","1s-Pd-ca   104.44     168.54","2c-Pd-1c   38.002     89.450 ","2c-Pd-1n   87.330     90.000","2c-Pd-3c   60.360     90.000","2c-Pd-3n   87.330     90.000","2c-Pd-4c   38.002     179.55    #derived fom cis-trans","2c-Pd-4n   91.920     177.00","2d-Pd-1c   50.000     75.000  ","2d-Pd-1p   67.014     109.20 ","2d-Pd-3c   50.000     75.000 ","2d-Pd-3p   67.014     109.20 ","2e-Pd-1c   38.154     87.060 ","2e-Pd-1p   74.200     95.170","2e-Pd-3c   38.154     87.060 ","2e-Pd-3p   74.200     95.170","2e-Pd-4c   66.535     175.57 ","2n-Pd-1c   87.330     90.000","2n-Pd-1o   105.95     88.880","2n-Pd-3c   87.330     90.000","2n-Pd-3o   105.95     88.880","2n-Pd-4c   91.920     177.00","2n-Pd-4e   154.74     178.49    ACIWER","2n-Pd-4o   104.20     172.40","1n-Pd-3p   114.00     176.28","2n-Pd-4p   114.00     176.28","3n-Pd-1p   114.00     176.28","4n-Pd-2p   114.00     176.28","1n-Pd-2p   93.600      90.002","2n-Pd-1p   93.600      90.002","2n-Pd-3p   93.600      90.002","3n-Pd-2p   93.600      90.002","3n-Pd-4p   93.600      90.002","4n-Pd-3p   93.600      90.002","4n-Pd-1p   93.600      90.002","1n-Pd-4p   93.600      90.002","2o-Pd-1n   105.95     88.880","2o-Pd-1o   70.500     90.000   #derived from cis","2o-Pd-3n   105.95     88.880","2o-Pd-3o   70.500     90.000   ","2o-Pd-4n   104.20     172.40","2o-Pd-4o   70.500     179.80","2p-Pd-1d   98.301     79.720    ","2p-Pd-1e   74.215     95.170 ","2p-Pd-1n   93.600     90.000","2p-Pd-1p   94.889     90.000","2p-Pd-1s   62.844     90.020   ","2p-Pd-3d   98.301     79.720 ","2p-Pd-3e   74.215     95.170 ","2p-Pd-3n   93.600     90.000","2p-Pd-3p   94.889     90.000","2p-Pd-3s   62.844     90.020   ","2p-Pd-4n   114.00     176.28","2p-Pd-4p   85.817     159.78  ","2s-Pd-1p   62.750     100.80","2s-Pd-3p   62.750     100.80","2s-Pd-ca   104.44     168.54","3c-Pd-1c   38.002     179.55    #derived fom cis-trans","3c-Pd-1n   91.920     177.00","3c-Pd-2c   60.360     90.000","3c-Pd-2n   87.330     90.000","3c-Pd-4c   60.360     90.000","3c-Pd-4n   87.330     90.000","3d-Pd-2c   50.000     75.000 ","3d-Pd-2p   67.014     109.20 ","3d-Pd-4c   50.000     75.000  ","3d-Pd-4p   67.014     109.20 ","3e-Pd-1c   66.535     175.57 ","3e-Pd-2c   38.154     87.060 ","3e-Pd-2p   74.200     95.170","3e-Pd-4c   38.154     87.060 ","3e-Pd-4p   74.200     95.170","3n-Pd-1c   91.920     177.00","3n-Pd-1e   154.74     178.49    ACIWER","3n-Pd-1o   104.20     172.40","1n-Pd-3p   114.00     176.28","2n-Pd-4p   114.00     176.28","3n-Pd-1p   114.00     176.28","4n-Pd-2p   114.00     176.28","1n-Pd-2p   93.600   90.002","2n-Pd-1p   93.600      90.002","2n-Pd-3p   93.600      90.002","3n-Pd-2p   93.600      90.002","3n-Pd-4p   93.600      90.002","4n-Pd-3p   93.600      90.002","4n-Pd-1p   93.600      90.002","1n-Pd-4p   93.600      90.002","3n-Pd-2c   87.330     90.000","3n-Pd-2o   105.95     88.880","3n-Pd-4c   87.330     90.000","3n-Pd-4o   105.95     88.880","3n-Pd-n2   145.36     81.98","3o-Pd-1n   104.20     172.40","3o-Pd-1o   70.500     179.80","3o-Pd-2n   105.95     88.880","3o-Pd-2o   70.500     90.000   #derived from cis","3o-Pd-4n   105.95     88.880","3o-Pd-4o   70.500     90.000   ","3p-Pd-1n   114.00     176.28","3p-Pd-1p   85.817     159.78 ","3p-Pd-2d   98.301     79.720   ","3p-Pd-2e   74.215     95.170 ","3p-Pd-2n   93.600     90.000","3p-Pd-2p   94.889     90.000","3p-Pd-2s   62.844     90.020     ","3p-Pd-4d   98.301     79.720  ","3p-Pd-4e   74.215     95.170 ","3p-Pd-4n   93.600     90.000","3p-Pd-4p   94.889     90.000","3p-Pd-4s   62.844     90.020     ","3s-Pd-2p   62.750     100.80","3s-Pd-4p   62.750     100.80","3s-Pd-ca   104.44     168.54","4c-Pd-1c   60.360     90.000","4c-Pd-1n   87.330     90.000","4c-Pd-2c   38.002     179.55    #derived fom cis-trans","4c-Pd-2n   91.920     177.00","4c-Pd-3c   60.360     90.000","4c-Pd-3n   87.330     90.000","4d-Pd-1c   50.000     75.000 ","4d-Pd-1p   67.014     109.20 ","4d-Pd-3c   50.000     75.000  ","4d-Pd-3p   67.014     109.20  ","4e-Pd-1c   38.154     87.060 ","4e-Pd-1p   74.200     95.170","4e-Pd-2c   66.535     175.57 ","4e-Pd-3c   38.154     87.060 ","4e-Pd-3p   74.200     95.170","4n-Pd-1c   87.330     90.000","4n-Pd-1o   105.95     88.880","4n-Pd-2c   91.920     177.00","4n-Pd-2e   154.74     178.49    ACIWER","4n-Pd-2o   104.20     172.40","1n-Pd-3p   114.00     176.28","2n-Pd-4p   114.00     176.28","3n-Pd-1p   114.00     176.28","4n-Pd-2p   114.00     176.28","1n-Pd-2p   93.600   90.002","2n-Pd-1p   93.600      90.002","2n-Pd-3p   93.600      90.002","3n-Pd-2p   93.600      90.002","3n-Pd-4p   93.600      90.002","4n-Pd-3p   93.600      90.002","4n-Pd-1p   93.600      90.002","1n-Pd-4p   93.600      90.002","4n-Pd-3c   87.330     90.000","4n-Pd-3o   105.95     88.880","4o-Pd-1n   105.95     88.880","4o-Pd-1o   70.500     90.000   #derived from cis","4o-Pd-2n   104.20     172.40","4o-Pd-2o   70.500     179.80","4o-Pd-3n   105.95     88.880","4o-Pd-3o   70.500     90.000   #derived from cis","4p-Pd-1d   98.301     79.720","4p-Pd-1e   74.215     95.170 ","4p-Pd-1n   93.600     90.000","4p-Pd-1p   94.889     90.000","4p-Pd-1s   62.844     90.020     ","4p-Pd-2n   114.00     176.28","4p-Pd-2p   85.817     159.78 ","4p-Pd-3d   98.301     79.720 ","4p-Pd-3e   74.215     95.170 ","4p-Pd-3n   93.600     90.000","4p-Pd-3p   94.889     90.000","4p-Pd-3s   62.844     90.020   ","4s-Pd-1p   62.750     100.80","4s-Pd-3p   62.750     100.80","4s-Pd-ca   104.44     168.54","c1-p3-Pd   130.71     114.12 ","c1-p5-Pd   130.71     114.12 ","c2-1n-Pd   139.06     106.43","c2-2n-Pd   139.06     106.43","c2-3n-Pd   139.06     106.43","c2-4n-Pd   139.06     106.43","c2-c -ns   69.957     115.17    Calculated with empirical approach","c2-n2-Pd   75.013     163.81 ","c2-p5-ca   58.235     107.23    Calculated with empirical approach ","c3-1n-Pd   154.22     112.38","c3-2n-Pd   154.22     112.38","c3-3n-Pd   154.22     112.38","c3-4n-Pd   154.22     112.38","c3-c2-ca   141.88     134.72","c3-c3-ny   180.31     108.92    --TRANSFORM  --ACETIL","c3-n3-c2   64.646     118.52    Calculated with empirical approach","c3-ny-hn   91.870     109.20    --TRANSFORM  --ACETIL","c3-p3-Pd   130.71     114.12 ","c3-p5-ca   36.470     107.27    same as c3-py-ca, penalty score= 18.0","c3-p5-Pd   130.71     114.12 ","ca-1n-Pd   164.48     149.05","ca-1p-Pd   115.98     119.78","ca-2n-Pd   164.48     149.05","ca-2p-Pd   115.98     119.78","ca-3n-Pd   164.48     149.05","ca-3p-Pd   115.98     119.78","ca-4n-Pd   164.48     149.05","ca-4p-Pd   115.98     119.78","ca-na-Pd   151.57     121.21","ca-nb-Pd   151.57     121.21","ca-p5-c3   58.705     106.95    Calculated with empirical approach","cc-c2-c    67.710     120.70    same as c -c2-c2","cc-na-Pd   134.32     131.17    #VFFDT and antechamber disagree ACIWER","cc-nb-Pd   134.32     131.17    #VFFDT and antechamber disagree ACIWER","cd-na-Pd   151.57     121.21 ","cd-nb-Pd   151.57     121.21 ","cl-Pd-cl   64.468     178.60 ","ha-c2-ca   49.062     117.39    Calculated with empirical approach","ha-ca-na   65.427     116.00 ","hc-c1-hc   52.661     110.60   ","hc-c1-p3   56.661     108.31  ","hc-c1-p5   56.661     108.31  ","hc-c3-p3   56.661     108.31   ","hc-c3-p5   56.661     108.31 ","hn-ns-c3   45.800     117.68    same as c3-n -hn","hn-ny-hn   58.189     104.44    --TRANSFORM  --ACETIL","hx-c3-ny   89.386     108.46    --TRANSFORM  --ACETIL","n2-1n-Pd   69.250     116.81","n2-2n-Pd   69.250     116.81","n2-3n-Pd   69.250     116.81","n2-4n-Pd   69.250     116.81","n2-c2-ca   105.78     118.62","n2-n3-c2   135.08     124.17","n2-Pd-cl   70.975     87.980  ","n3-c2-c3   152.19     127.72","n3-c3-Pd   127.46     125.20    #VFFDT and antechamber disagree ACIWER","n3-p5-c2   160.77     99.999    ATTN, need revision","na-c2-ca   70.415     113.60    Calculated with empirical approach","na-c3-Pd   127.46     125.20    ","na-na-hn   48.294     120.20    Calculated with empirical approach --ACIWER","na-na-Pd   153.51     121.14    #VFFDT and antechamber disagree ACIWER","na-nb-Pd   153.51     121.14    #VFFDT and antechamber disagree ACIWER","na-Pd-cl   81.677     90.970  ","na-Pd-n2   103.64     178.94 ","nb-Pd-cl   81.677     90.970  ","nb-Pd-n2   103.64     178.94 ","ne-1n-Pd   116.76     119.88","ne-2n-Pd   116.76     119.88","ne-3n-Pd   116.76     119.88","ne-4n-Pd   116.76     119.88","nh-c2-ca   70.415     113.60    #VFFDT and antechamber disagree ACIWER same as na-c2-ca","nh-c3-Pd   127.46     125.20    #VFFDT and antechamber disagree ACIWER","ns-c3-h1   49.840     108.88    same as h1-c3-n","o -c -n    68.983     133.11    --TRANSFORM","os-c2-ca   106.86     115.11   ","p3-ca-cp   76.410     120.01    same as ca-ca-p3","p5-ca-cp   77.390     120.24    same as ca-ca-p5","p5-Pd-ca   98.301     79.720    ATTN, need revision    ","p5-Pd-p5   85.817     159.78   ATTN, need revision   ","p5-Pd-ss   62.844     90.020    ATTN, need revision   ","Pd-1d-ca   130.29     122.15  ","Pd-1n-c    133.97     116.91","Pd-1n-c2   134.97     115.91","Pd-1n-c3   138.00     110.72","Pd-1n-ca   151.97     137.40","Pd-1n-hn   50.640     105.00","Pd-1n-nh   119.94     117.88","Pd-1o-c    105.00     126.30","Pd-1o-c2   110.34     110.77","Pd-1o-ho   77.258     122.69","Pd-1p-c2   120.33     110.78","Pd-1p-c3   90.580     117.62","Pd-1p-n3   106.55     125.20","Pd-1p-os   84.015     104.04","Pd-1s-ca   76.667     113.46  ","Pd-2d-ca   130.29     122.15  ","Pd-2n-c    133.97     116.91","Pd-2n-c2   134.97     115.91","Pd-2n-c3   138.00     110.72","Pd-2n-ca   151.97     137.40","Pd-2n-hn   50.640     105.00","Pd-2n-nh   119.94     117.88","Pd-2o-c    105.00     126.30","Pd-2o-c2   110.34     110.77","Pd-2o-ho   77.258     122.69","Pd-2p-c2   120.33     110.78","Pd-2p-c3   90.580     117.62","Pd-2p-n3   106.55     125.20","Pd-2p-os   84.015     104.04","Pd-2s-ca   76.667     113.46  ","Pd-3d-ca   130.29     122.15  ","Pd-3n-c    133.97     116.91","Pd-3n-c2   134.97     115.91","Pd-3n-c3   138.00     110.72","Pd-3n-ca   151.97     137.40","Pd-3n-hn   50.640     105.00","Pd-3n-nh   119.94     117.88","Pd-3o-c    105.00     126.30","Pd-3o-c2   110.34     110.77","Pd-3o-ho   77.258     122.69","Pd-3p-c2   120.33     110.78","Pd-3p-c3   90.580     117.62","Pd-3p-n3   106.55     125.20","Pd-3p-os   84.015     104.04","Pd-3s-ca   76.667     113.46  ","Pd-4d-ca   130.29     122.15 ","Pd-4n-c    133.97     116.91","Pd-4n-c2   134.97     115.91","Pd-4n-c3   134.97     115.91","Pd-4n-ca   151.97     137.40","Pd-4n-hn   50.640     105.00","Pd-4n-nh   119.94     117.88","Pd-4o-c    105.00     126.30","Pd-4o-c2   110.34     110.77","Pd-4o-ho   77.258     122.69","Pd-4p-c2   120.33     110.78","Pd-4p-c3   90.580     117.62","Pd-4p-n3   106.55     125.20","Pd-4p-os   84.015     104.04  ","Pd-4s-ca   76.667     113.46  ","Pd-c -n    24.259     128.95    --TRANSFORM","Pd-c2-n    24.259     128.95  ","Pd-c2-na   61.969     109.03  ","Pd-c2-o    21.800     97.940  ","Pd-ca-ca   130.29     122.15   ATTN, need revision  ","Pd-ca-n    24.259     128.95  ","Pd-ca-na   61.969     109.03  ","Pd-ca-o    21.800     97.940  ","Pd-cl-Pd   38.409     90.550    --TRANSFORM ","Pd-n2-1n   119.95     119.95","Pd-n2-2n   119.95     119.95","Pd-n2-3n   119.95     119.95","Pd-n2-4n   119.95     119.95","Pd-n2-c2   133.97     116.91","Pd-n2-n2   119.95     119.95","Pd-na-cp   151.97     137.40","Pd-na-c2   139.07     106.43","Pd-p5-ca   115.986    119.78","Pd-os-c2   110.340    110.77","Pd-na-c2   139.066    106.43","Pd-na-ca   164.481    149.05","Pd-n3-n2   69.250     116.81","Pd-n3-c2   139.066    106.43","p5-Pd-os   112.540    93.520","p5-Pd-na   93.600     90.000","p5-Pd-n3   114.000    176.28","os-Pd-na   104.200    172.40","os-Pd-n3   105.950    88.880","na-Pd-n3   113.140    90.080","Pd-p5-c2   120.33     110.78    ATTN, need revision","Pd-p5-c3   96.581     117.61   ATTN, need revision  ","Pd-p5-n3   106.55     125.20    ATTN, need revision","Pd-p5-os   84.015     104.04   ATTN, need revision..ABAJTIK","Pd-ss-ca   76.667     113.46   ATTN, need revision  ","ss-c2-n3   65.665     117.44    Calculated with empirical approach","ss-Pd-ca   104.44     168.53    ATTN, need revision ","Pd-p5-ca   120.01     111.20","Pd-1e-o    97.280     36.120   ","Pd-2e-o    97.280     36.120","Pd-3e-o    97.280     36.120","Pd-4e-o    97.280     36.120","Pd-1e-h2   58.516     87.280 ","Pd-2e-h2   58.516     87.280 ","Pd-3e-h2   58.516     87.280 ","Pd-4e-h2   58.516     87.280 ","o -1e-n3   126.35     120.10 ","o -2e-n3   126.35     120.10 ","o -3e-n3   126.35     120.10 ","o -4e-n3   126.35     120.10 ","Pd-1p-ca   107.21     119.99","Pd-2p-ca   107.21     119.99","Pd-3p-ca   107.21     119.99","Pd-4p-ca   107.21     119.99","Pd-1o-c3   105.00     126.30","Pd-2o-c3   105.00     126.30","Pd-3o-c3   105.00     126.30","Pd-4o-c3   105.00     126.30","Pd-1n-n3   119.94     117.88","Pd-2n-n3   119.94     117.88","Pd-3n-n3   119.94     117.88","Pd-4n-n3   119.94     117.88","c3-1p-Pd   125.96     114.05","c3-2p-Pd   125.96     114.05","c3-3p-Pd   125.96     114.05","c3-4p-Pd   125.96     114.05","1p-Pd-ca   95.040     80.200","2p-Pd-ca   95.040     80.200","3p-Pd-ca   95.000     80.200","4p-Pd-ca   95.040     80.200","n -1n-Pd   69.250     116.81","n -2n-Pd   69.250     116.81","n -3n-Pd   69.250     116.81","n -4n-Pd   69.250     116.81","c -1o-Pd   121.12     110.54","c -2o-Pd   121.12     110.54","c -3o-Pd   121.12     110.54","c -4o-Pd   121.12     110.54","np-Pd-nn   145.36     81.980 ","1n-Pd-2n   113.14     90.080","1n-Pd-3n   142.50     179.99","1n-Pd-4n   113.14     90.080","2n-Pd-1n   113.14     90.080","2n-Pd-3n   113.14     90.080","2n-Pd-4n   142.50     179.99","3n-Pd-1n   142.50     179.99","3n-Pd-2n   113.14     90.080","3n-Pd-4n   113.14     90.080","4n-Pd-1n   113.14     90.080","4n-Pd-2n   142.50     179.99","4n-Pd-3n   113.14     90.080","1c-Pd-2e   55.592     90.670    ACIWER","1c-Pd-4e   55.592     90.670    ACIWER","2c-Pd-1e   55.592     90.670    ACIWER","2c-Pd-3e   55.592     90.670    ACIWER","3c-Pd-2e   55.592     90.670    ACIWER","3c-Pd-4e   55.592     90.670    ACIWER","4c-Pd-1e   55.592     90.670    ACIWER","4c-Pd-3e   55.592     90.670    ACIWER","2c-Pd-4e   66.535     175.57","4c-Pd-2e   66.535      175.57","1c-Pd-3e   66.535      175.57","3c-Pd-1e   66.535      175.57","2e-Pd-4n   154.74     178.49","4e-Pd-2n   154.74     178.49","1e-Pd-3n   154.74     178.49","3e-Pd-1n   154.74     178.49","2o-Pd-4p   111.59     173.05 ","4o-Pd-2p   111.59     173.05 ","1o-Pd-3p   111.59     173.05 ","3o-Pd-1p   111.59     173.05","2d-Pd-4s   104.44   168.54","4d-Pd-2s   104.44      168.54","1d-Pd-3s   104.44      168.54","3d-Pd-1s   104.44      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0.000           1       ","c3-p4-nh-ca   1    0.000       180.000          -3       ","c3-p4-nh-ca   1    0.840       180.000           2       ","c3-p4-os-c3   1    0.600       180.000           2       ","c3-p4-p3-c3   1    1.400         0.000           1       ","c3-px-ca-ca   1    0.432       180.000           2       ","c3-px-c -c3   1    0.000         0.000          -2       ","c3-px-c -c3   1    0.580       180.000           1       ","c3-px-ce-c2   1    1.130         0.000           2       ","c3-px-ce-c3   1    0.810       180.000           2       ","c3-px-ne-c2   1    0.610         0.000          -3       ","c3-px-ne-c2   1    1.440         0.000           1       ","c3-px-pe-c2   1    1.565         0.000           2       ","c3-s4-c3-h1   1    0.117         0.000           3       ","c3-s4-n3-c3   1    3.100         0.000           2       ","c3-s4-n4-c3   1    0.200         0.000           3       ","c3-s4-na-cc   1    0.550         0.000           2       ","c3-s4-nh-c2   1    0.235       180.000          -2       ","c3-s4-nh-c2   1    0.500         0.000          -3       ","c3-s4-nh-c2   1    1.302         0.000           1       ","c3-s4-no-o    1    1.130       180.000           2       ","c3-s4-oh-ho   1    0.000       180.000           1       ","c3-s4-os-c3   1    1.310       180.000           1       ","c3-s4-p3-c3   1    2.220         0.000           2       ","c3-s4-sh-hs   1    0.000         0.000          -3       ","c3-s4-sh-hs   1    0.560       180.000           2       ","c3-s4-ss-c3   1    0.050         0.000           3       ","c3-s6-c3-h1   1    0.089         0.000           3       ","c3-s6-n3-c3   1    3.610         0.000           2       ","c3-s6-n4-c3   1    1.470         0.000           1       ","c3-s6-na-cc   1    3.938       180.000           2       ","c3-s6-n -c    1    0.768       180.000           2       ","c3-s6-nh-c2   1    0.667         0.000           2       ","c3-s6-no-o    1    0.348         0.000           2       ","c3-s6-oh-ho   1   11.690       180.000           1       ","c3-s6-os-c3   1    0.533       180.000           2       ","c3-s6-p3-c3   1    0.183         0.000           3       ","c3-s6-sh-hs   1    4.317       180.000           2       ","c3-s6-ss-c3   1    2.400       180.000           2       ","c3-ss-c2-c3   1    2.025       180.000           2       ","c3-ss-c3-c3   1    0.167         0.000           3       ","c3-ss-c3-h1   1    0.220         0.000           3       ","c3-ss-ca-ca   1    0.750       180.000           2       ","c3-ss-n2-c2   1    1.350       180.000          -2       ","c3-ss-n2-c2   1    1.380       180.000           1       ","c3-ss-n3-c3   1    2.680         0.000           2       ","c3-ss-n4-c3   1    0.390         0.000           3       ","c3-ss-n -c    1    0.500         0.000           2       ","c3-ss-nh-c2   1    1.100         0.000           2       ","c3-ss-no-o    1    2.295       180.000           2       ","c3-ss-oh-ho   1    2.130         0.000           2       ","c3-ss-os-c3   1    1.740         0.000           2       ","c3-ss-p2-c2   1    2.970       180.000           2       ","c3-ss-p3-c3   1    3.750         0.000           2       ","c3-ss-p4-c3   1    0.570       180.000           2       ","c3-sx-ca-ca   1    0.640         0.000           2       ","c3-sx-ce-c2   1    1.460         0.000          -2       ","c3-sx-ce-c2   1    1.500       180.000           3       ","c3-sx-ce-c3   1    1.500         0.000          -3       ","c3-sx-ce-c3   1    4.160         0.000          -2       ","c3-sx-ce-c3   1    3.100       180.000           1       ","c3-sx-ne-c2   1    1.000       180.000          -3       ","c3-sx-ne-c2   1    1.900       180.000           1       ","c3-sx-pe-c2   1    4.190         0.000           2       ","c3-sx-px-c3   1    2.670         0.000           1       ","c3-sx-sx-c3   1    2.920         0.000           1       ","c3-sx-sy-c3   1    4.940       180.000           2       ","c3-sy-ca-ca   1    1.220       180.000           2       ","c3-sy-ce-c2   1    0.935       180.000           2       ","c3-sy-ce-c3   1    0.640         0.000          -3       ","c3-sy-ce-c3   1    0.333       180.000          -2       ","c3-sy-ce-c3   1    1.040       180.000           1       ","c3-sy-ne-c2   1    0.340       180.000          -3       ","c3-sy-ne-c2   1    7.467       180.000           1       ","c3-sy-pe-c2   1    0.237       180.000           3       ","c3-sy-px-c3   1    0.062         0.000           3       ","c3-sy-sy-c3   1    0.378         0.000           2       ","ca-c3-c3-c    1    0.100         0.000           3       ","ca-c3-c3-n    1    0.210         0.000           3       ","ca-ca-c3-ca   1    0.000       180.000           2       ","ca-ca-ce-c2   1    0.618       180.000           2       ","ca-ca-ce-c3   1    0.540       180.000           2       ","ca-ca-os-c    1    0.650       180.000           2       ","ca-cf-ce-ca   1    8.510       180.000           2       ","ca-c -os-c3   1    2.685       180.000           2       ","ca-cp-cp-ca   1    0.795       180.000           2       ","ca-nh-c2-c2   1    1.920       180.000           1       ","ca-nh-n2-c2   1    1.370       180.000          -3       ","ca-nh-n2-c2   1    2.000         0.000          -2       ","ca-nh-n2-c2   1    0.000       180.000           1       ","ca-nh-n4-c3   1    0.100         0.000           3       ","ca-nh-na-cd   1    0.700         0.000           2       ","ca-nh-n -c    1    0.605         0.000           2       ","ca-nh-nh-c2   1    1.490         0.000           3       ","ca-nh-nh-ca   1    4.590         0.000           1       ","ca-nh-no-o    1    0.620       180.000           2       ","ca-nh-p3-c3   1    1.940       180.000          -2       ","ca-nh-p3-c3   1    0.540         0.000           3       ","ca-nh-p5-os   1    0.467         0.000           2       ","ca-nh-s4-c3   1    1.245         0.000          -2       ","ca-nh-s4-c3   1    0.225         0.000           3       ","ca-nh-s6-c3   1    1.930         0.000           3       ","ca-nh-ss-c3   1    1.290       180.000          -2       ","ca-nh-ss-c3   1    1.190       180.000           1       ","ca-nh-sy-ca   1    0.100       180.000          -2       ","ca-nh-sy-ca   1    0.990         0.000           3       ","ca-os-c -o    1    1.275       180.000           2       ","c -c3-c3-n    1    0.210         0.000           3       ","c -c3-n -c    1    0.390       180.000          -2       ","c -c3-n -c    1    0.640         0.000           1       ","cc-na-c2-c2   1    0.728       180.000           2       ","cc-na-c2-c3   1    1.125       180.000           2       ","cc-na-ca-ca   1    0.603       180.000           2       ","cc-na-na-cd   1    0.400         0.000           2       ","cc-na-nh-c2   1    0.700         0.000           2       ","cc-n -c -c3   1    0.500       180.000           2       ","cd-cc-c3-c3   1    0.157       180.000           3       ","cd-na-c3-na   1    0.023         0.000           2       ","c -n -c2-c3   1    1.510       180.000           1       ","c -n -c3-n    1    2.080         0.000           2       ","c -n -ca-ca   1    0.950       180.000           2       ","c -n -n -c    1    3.000       180.000          -2       ","c -n -n -c    1    2.490         0.000           1       ","c -n -nh-c2   1    0.600         0.000           2       ","c -os-c -c3   1    1.980       180.000           1       ","cz-nh-c3-c3   1    0.248       180.000           2       ","h1-c3-n2-c2   1    0.165       180.000           3       ","h1-c3-n3-c3   1    0.225         0.000           3       ","h1-c3-na-cc   1    0.000       180.000           2       ","h1-c3-n -c    1    0.000       180.000           2       ","h1-c3-nh-ca   1    0.332         0.000           2       ","h1-c3-no-o    1    0.000       180.000           2       ","h1-c3-os-p5   1    0.217         0.000           3       ","hc-c3-c2-c3   1    0.310         0.000           2       ","hc-c3-c3-i    1    0.210         0.000           3       ","hc-c3-c3-n3   1    0.100         0.000           3       ","hc-c3-ca-ca   1    0.000       180.000           2       ","hc-c3-p2-c2   1    0.933       180.000           2       ","hc-c3-p3-c3   1    0.145         0.000           3       ","hc-c3-p4-c3   1    0.050         0.000           3       ","hn-n3-c3-c3   1    0.217         0.000           3       ","hn-n4-c2-c2   1    0.082       180.000           3       ","hn-n4-c2-c3   1    0.087         0.000           3       ","hn-n4-c3-hx   1    0.109         0.000           3       ","hn-n4-n2-c2   1    8.663       180.000           2       ","hn-n4-n3-c3   1    0.188         0.000           3       ","hn-n4-na-cd   1    0.150         0.000           3       ","hn-n4-n -c    1    1.445         0.000           2       ","hn-n4-nh-c2   1    0.213         0.000           3       ","hn-nh-na-cd   1    0.802         0.000           2       ","ho-oh-c2-c2   1    1.120       180.000           2       ","ho-oh-c2-c3   1    1.510       180.000           1       ","ho-oh-c3-h1   1    0.113         0.000           3       ","ho-oh-ca-ca   1    0.835       180.000           2       ","ho-oh-n2-c2   1    2.370       180.000           2       ","ho-oh-n3-c3   1    1.230         0.000           2       ","ho-oh-n4-c3   1    0.340         0.000           3       ","ho-oh-na-cc   1    0.440         0.000           2       ","ho-oh-nh-c2   1    0.850         0.000           2       ","ho-oh-no-o    1    1.360       180.000           2       ","ho-oh-oh-ho   1    1.210         0.000           2       ","ho-oh-p2-c2   1    1.410       180.000           2       ","ho-oh-p4-c3   1    0.830       180.000           1       ","ho-oh-p5-o    1    0.367         0.000           3       ","hs-sh-c2-c2   1    0.640       180.000           2       ","hs-sh-c2-c3   1    1.460       180.000           1       ","hs-sh-c3-h1   1    0.143         0.000           3       ","hs-sh-ca-ca   1    0.105       180.000           2       ","hs-sh-n2-c2   1    1.910       180.000           2       ","hs-sh-n3-c3   1    3.340         0.000           2       ","hs-sh-n4-c3   1    0.500         0.000           3       ","hs-sh-na-cc   1    1.255         0.000           2       ","hs-sh-nh-c2   1    0.795         0.000           2       ","hs-sh-no-o    1    1.300       180.000           2       ","hs-sh-oh-ho   1    2.010         0.000           2       ","hs-sh-os-c3   1    1.850         0.000           2       ","hs-sh-p2-c2   1    0.890       180.000           2       ","hs-sh-p3-c3   1    3.600         0.000           2       ","hs-sh-p4-c3   1    0.585       180.000           1       ","hs-sh-p5-os   1    2.890         0.000          -2       ","hs-sh-p5-os   1    1.290         0.000           1       ","hs-sh-sh-hs   1    2.640         0.000           2       ","n2-c2-c3-c2   1    0.558       180.000           2       ","n3-c3-c3-c3   1    0.210         0.000           3       ","n3-c3-c3-ca   1    0.100         0.000           3       ","n3-c3-n3-hn   1    1.750         0.000           2       ","n4-c3-c3-c3   1    0.210         0.000           3       ","n4-c3-n4-hn   1    0.100         0.000           3       ","n -c3-c3-c3   1    0.100         0.000           3       ","nh-c3-c3-c3   1    0.210         0.000           3       ","o -c -c3-c3   1    0.270       180.000           2       ","oh-c3-c3-c3   1    0.210         0.000           3       ","oh-c3-c3-c    1    0.210         0.000           3       ","oh-c3-c3-n    1    0.101         0.000           3       ","oh-c3-oh-ho   1    1.570         0.000           2       ","o -no-c2-c2   1    0.398       180.000           2       ","o -no-c2-c3   1    0.660       180.000           2       ","o -no-c3-no   1    5.020       180.000           2       ","o -no-ca-ca   1    0.700       180.000           2       ","o -no-cd-cc   1    1.075       180.000           2       ","o -no-n2-c2   1    1.030       180.000           2       ","o -no-n3-c3   1    2.170       180.000           2       ","o -no-n4-c3   1    1.250       180.000           2       ","o -no-na-cc   1    1.090       180.000           2       ","o -no-nh-c2   1    0.000       180.000           2       ","o -no-no-o    1    0.150       180.000          -4       ","o -no-no-o    1    1.450       180.000           2       ","o -no-p2-c2   1    0.990       180.000           2       ","o -no-p4-c3   1    0.502       180.000           2       ","o -py-ne-c2   1    0.900       180.000          -3       ","o -py-ne-c2   1    2.460         0.000           1       ","o -s4-c3-s4   1    1.340       180.000           1       ","o -s6-c3-s6   1    0.092         0.000           3       ","os-c -c3-c    1    2.000       180.000          -2       ","os-c -c3-c    1    1.850       180.000           1       ","os-p3-os-c3   1    2.040         0.000           2       ","os-p5-n3-c3   1    5.000       180.000           2       ","os-p5-n4-c3   1    0.143         0.000           3       ","os-p5-na-cc   1    2.180       180.000           2       ","os-p5-nh-c2   1    0.500         0.000           2       ","os-p5-no-o    1    2.733         0.000          -2       ","os-p5-no-o    1    0.317         0.000           3       ","os-p5-p3-c3   1    2.005       180.000           2       ","os-p5-ss-c3   1    4.467       180.000           2       ","os-py-ca-ca   1    1.800       180.000           2       ","os-py-ce-c2   1    1.767       180.000           2       ","os-py-ce-c3   1    4.200       180.000           2       ","os-py-pe-c2   1    2.567         0.000           1       ","os-py-py-c3   1    0.386         0.000           2       ","os-py-py-os   1    0.387         0.000           2       ","os-py-sx-c3   1    0.348         0.000           3       ","os-py-sy-c3   1    2.860         0.000          -2       ","os-py-sy-c3   1    0.380         0.000           1       ","p3-c3-p3-hp   1    0.215         0.000           3       ","s -c -c3-c    1    0.332       180.000           2       ","sh-c3-c3-n    1    0.210         0.000           3       ","sh-c3-sh-hs   1    0.083         0.000           3       ","ss-c3-ss-c3   1    0.497         0.000           3       ","c3-c3-ca-ca   1    0.245       180.000           2       ","c3-c3-c -o    1    0.030       180.000          -2       ","c3-c3-c -o    1    0.550       180.000          -3","c3-c3-c -o    1    0.740         0.000           1","c3-c3-os-c3   1    0.910         0.000          -3       ","c3-c3-os-c3   1    1.000         0.000          -2","c3-c3-os-c3   1    0.000         0.000           1","ca-ca-c -o    1    0.5225      180.000           2       ","o -c -c3-c    1    1.360         0.000          -1       ","o -c -c3-c    1    0.180       180.000           3","os-c3-c -o    1    0.630       180.000          -2      ","os-c3-c -o    1    1.000       180.000          -3","os-c3-c -o    1    0.080         0.000           1","c2-ce-cs-c3   1    2.180         0.000           2       ","c2-ce-c -c3   1    2.970         0.000           2       ","c2-ce-ce-c2   1    0.500       180.000           2       ","c2-n -c -c3   1    0.770       180.000           1       ","c2-n -cs-c3   1    2.833       180.000           2       ","c2-ne-c -c3   1    2.080       180.000           1       ","c2-ne-cs-c3   1    4.670       180.000           1       ","c2-pe-c -c3   1    1.750       180.000           1       ","c2-pe-cs-c3   1    2.960       180.000           1       ","c3-cs-cs-c3   1    0.455       180.000           2       ","c3-c -c -c3   1    0.512       180.000           2       ","c3-c -cs-c3   1    0.800       180.000           2       ","c3-c -n -ca   1    0.750       180.000          -2       ","c3-c -n -ca   1    0.500         0.000           3       ","c3-cs-n -ca   1    3.913       180.000           2       ","c3-n7-c3-c3   1    0.020       180.000          -3       ","c3-n7-c3-c3   1    0.050         0.000           2       ","c3-n3-c3-c3   1    0.580         0.000          -3       ","c3-n3-c3-c3   1    0.280       180.000           2       ","c3-n -cs-c3   1    2.000       180.000          -2       ","c3-n -cs-c3   1    2.310         0.000           1       ","c3-nu-ca-ca   1    0.550       180.000           2       ","c3-nh-ca-ca   1    0.733       180.000           2       ","c3-os-cs-c3   1    0.120         0.000          -1       ","c3-os-cs-c3   1    3.470       180.000          -2       ","c3-os-cs-c3   1    0.730         0.000           3       ","c3-p3-c -c3   1    1.538       180.000           2       ","c3-p3-cs-c3   1    2.050       180.000           2       ","c3-ss-c -c3   1    2.100       180.000           2       ","c3-ss-cs-c3   1    3.585       180.000           2       ","c3-sx-c -c3   1    0.950         0.000          -2       ","c3-sx-c -c3   1    1.460       180.000           1       ","c3-sx-cs-c3   1    0.000       180.000          -2       ","c3-sx-cs-c3   1    0.820       180.000           1       ","c3-sy-cs-c3   1    0.167         0.000           2       ","c3-sy-c -c3   1    0.833         0.000           2       ","ca-ca-c -c3   1    0.552       180.000           2       ","ca-ca-cs-c3   1    0.630       180.000           2       ","c -c3-c3-c3   1    0.100         0.000           3       ","c -n -cs-c3   1    0.570         0.000           2       ","c -n -c -c3   1    0.000       180.000          -2       ","c -n -c -c3   1    1.720       180.000           1       ","hc-c3-c -c3   1    0.000         0.000           2       ","hc-c3-cs-c3   1    0.665         0.000           2       ","hn-n4-c -c3   1    1.025       180.000          -2       ","hn-n4-c -c3   1    0.365       180.000           4       ","hn-n4-cs-c3   1    0.950       180.000          -2       ","hn-n4-cs-c3   1    0.745         0.000           4       ","ho-oh-c -c3   1    1.780       180.000           2       ","ho-oh-cs-c3   1    2.920       180.000           2       ","hs-sh-cs-c3   1    2.690       180.000          -2       ","hs-sh-cs-c3   1    1.390       180.000           1       ","o -n -c -c3   1    0.370       180.000           2       ","o -n -cs-c3   1    0.520         0.000           2       ","o -p5-c3-p5   1    2.590       180.000          -2       ","o -p5-c3-p5   1    3.170         0.000           1       ","os-py-c -c3   1    2.370         0.000           2       ","os-py-cs-c3   1    0.500         0.000           2        ","Pd-1n-c2-c2   1    4.150       180.000           2.000","Pd-1n-c3-c3   1    0.156         0.000           3.000","Pd-1n-c3-ca   1    0.156         0.000           3.000","Pd-1n-c3-h1   1    0.150         0.000           3.000","Pd-1n-c3-hx   1    0.156         0.000           3.000","Pd-1n-ca-ca   1    0.000       180.000           3.000","Pd-1n-n2-c2   1    3.000       180.000          -2.000","Pd-1n-n2-c2   1    2.800         0.000           1.000","Pd-1o-c -c3   1    2.700       180.000           2.000","Pd-1o-c -o    1    2.700       180.000           2.000","Pd-1o-c2-ca   3    0.000         0.000           3.000","Pd-1o-c2-n2   3    0.000         0.000           3.000","Pd-1o-ca-ca   1    0.900       180.000           2.000","Pd-1o-ca-cp   1    0.900       180.000           2.000","Pd-1p-c3-c3   1    0.022         0.000           3.000","Pd-1p-ca-cp   1    0.900       180.000           2.000","Pd-1p-os-ca   1    0.800         0.000           2.000","Pd-1s-ca-ca   1    0.400       180.000           2.000","Pd-2n-c2-c2   1    4.150       180.000           2.000","Pd-2n-c3-c3   1    0.156         0.000           3.000","Pd-2n-c3-ca   1    0.156         0.000           3.000","Pd-2n-c3-h1   1    0.150         0.000           3.000","Pd-2n-c3-hx   1    0.156         0.000           3.000","Pd-2n-ca-ca   1    0.000       180.000           3.000","Pd-2n-n2-c2   1    3.000       180.000          -2.000","Pd-2n-n2-c2   1    2.800         0.000           1.000","Pd-2o-c -c3   1    2.700       180.000           2.000","Pd-2o-c -o    1    2.700       180.000           2.000","Pd-2o-c2-ca   3    0.000         0.000           3.000","Pd-2o-c2-n2   3    0.000         0.000           3.000","Pd-2o-ca-ca   1    0.900       180.000           2.000","Pd-2o-ca-cp   1    0.900       180.000           2.000","Pd-2p-c3-c3   1    0.022         0.000           3.000","Pd-2p-ca-cp   1    0.900       180.000           2.000","Pd-2p-os-ca   1    0.800         0.000           2.000","Pd-2s-ca-ca   1    0.400       180.000           2.000","Pd-3n-c2-c2   1    4.150       180.000           2.000","Pd-3n-c3-c3   1    0.156         0.000           3.000","Pd-3n-c3-ca   1    0.156         0.000           3.000","Pd-3n-c3-h1   1    0.150         0.000           3.000","Pd-3n-c3-hx   1    0.156         0.000           3.000","Pd-3n-ca-ca   1    0.000       180.000           3.000","Pd-3n-n2-c2   1    3.000       180.000          -2.000","Pd-3n-n2-c2   1    2.800         0.000           1.000","Pd-3o-c -c3   1    2.700       180.000           2.000","Pd-3o-c -o    1    2.700       180.000           2.000","Pd-3o-c2-ca   3    0.000         0.000           3.000","Pd-3o-c2-n2   3    0.000         0.000           3.000","Pd-3o-ca-ca   1    0.900       180.000           2.000","Pd-3o-ca-cp   1    0.900       180.000           2.000","Pd-3p-c3-c3   1    0.022         0.000           3.000","Pd-3p-ca-cp   1    0.900       180.000           2.000","Pd-3p-os-ca   1    0.800         0.000           2.000","Pd-3s-ca-ca   1    0.400       180.000           2.000","Pd-ca-ca-ca   1    3.625       180.000           2.000","Pd-ca-ca-os   1    3.625       180.000           2.000","X -Pd-1c-X    1    0.000         0.000           3.000","X -Pd-1d-X    1    0.000         0.000           3.000","X -Pd-1i-X    1    0.000         0.000           3.000","X -Pd-1n-X    1    0.000         0.000           3.000","X -Pd-1o-X    1    0.000         0.000           3.000","X -Pd-1p-X    1    0.000         0.000           3.000","X -Pd-1s-X    1    0.000         0.000           3.000","X -Pd-2c-X    1    0.000         0.000           3.000","X -Pd-2d-X    1    0.000         0.000           3.000","X -Pd-2i-X    1    0.000         0.000           3.000","X -Pd-2n-X    1    0.000         0.000           3.000","X -Pd-2o-X    1    0.000         0.000           3.000","X -Pd-2p-X    1    0.000         0.000           3.000","X -Pd-2s-X    1    0.000         0.000           3.000","X -Pd-3c-X    1    0.000         0.000           3.000","X -Pd-3d-X    1    0.000         0.000           3.000","X -Pd-3i-X    1    0.000         0.000           3.000","X -Pd-3n-X    1    0.000         0.000           3.000","X -Pd-3o-X    1    0.000         0.000           3.000","X -Pd-3p-X    1    0.000         0.000           3.000","X -Pd-3s-X    1    0.000         0.000           3.000","X -Pd-Pd-X    1    0.000         0.000           3.000","X -Pd-c -X    1    0.000         0.000           3.000","X -Pd-c1-X    1    0.000         0.000           3.000","X -Pd-c2-X    1    0.000         0.000           3.000","X -Pd-c3-X    1    0.000         0.000           3.000","X -Pd-ca-X    1    0.000         0.000           3.000","X -Pd-cc-X    1    0.000         0.000           3.000","X -Pd-cd-X    1    0.000         0.000           3.000","X -Pd-ce-X    1    0.000         0.000           3.000","X -Pd-cf-X    1    0.000         0.000           3.000","X -Pd-cg-X    1    0.000         0.000           3.000","X -Pd-ch-X    1    0.000         0.000           3.000","X -Pd-cp-X    1    0.000         0.000           3.000","X -Pd-cq-X    1    0.000         0.000           3.000","X -Pd-cu-X    1    0.000         0.000           3.000","X -Pd-cv-X    1    0.000         0.000           3.000","X -Pd-cx-X    1    0.000         0.000           3.000","X -Pd-cy-X    1    0.000         0.000           3.000","X -Pd-n -X    1    0.000         0.000           3.000","X -Pd-n1-X    1    0.000         0.000           3.000","X -Pd-n2-X    1    0.000         0.000           3.000","X -Pd-n3-X    1    0.000         0.000           3.000","X -Pd-n4-X    1    0.000         0.000           3.000","X -Pd-na-X    1    0.000         0.000           3.000","X -Pd-nb-X    1    0.000         0.000           3.000","X -Pd-nc-X    1    0.000         0.000           3.000","X -Pd-nd-X    1    0.000         0.000           3.000","X -Pd-ne-X    1    0.000         0.000           3.000","X -Pd-nf-X    1    0.000         0.000           3.000","X -Pd-nh-X    1    0.000         0.000           3.000","X -Pd-no-X    1    0.000         0.000           3.000","X -Pd-oh-X    1    0.000         0.000           3.000","X -Pd-os-X    1    0.000         0.000           3.000","X -Pd-p2-X    1    0.000         0.000           3.000","X -Pd-p3-X    1    0.000         0.000           3.000","X -Pd-p4-X    1    0.000         0.000           3.000","X -Pd-p5-X    1    0.000         0.000           3.000","X -Pd-pb-X    1    0.000         0.000           3.000","X -Pd-pc-X    1    0.000         0.000           3.000","X -Pd-pd-X    1    0.000         0.000           3.000","X -Pd-pe-X    1    0.000         0.000           3.000","X -Pd-pf-X    1    0.000         0.000           3.000","X -Pd-px-X    1    0.000         0.000           3.000","X -Pd-py-X    1    0.000         0.000           3.000","X -Pd-s2-X    1    0.000         0.000           3.000","X -Pd-s4-X    1    0.000         0.000           3.000","X -Pd-s6-X    1    0.000         0.000           3.000","X -Pd-sh-X    1    0.000         0.000           3.000","X -Pd-ss-X    1    0.000         0.000           3.000","X -Pd-sx-X    1    0.000         0.000           3.000","X -Pd-sy-X    1    0.000         0.000           3.000","ca-ca-1n-Pd   4    1.200       180.000           2.000  ","ca-ca-2n-Pd   4    1.200       180.000           2.000  ","ca-ca-3n-Pd   4    1.200       180.000           2.000  ","h4-ca-1n-Pd   4    1.200       180.000           2.000  ","h4-ca-1n-ca   4    1.200       180.000           2.000  ","h4-ca-2n-Pd   4    1.200       180.000           2.000  ","h4-ca-3n-Pd   4    1.200       180.000           2.000  ","h4-ca-3n-ca   4    1.200       180.000           2.000","X -Pd-4c-X    1    0.000         0.000           3.000","X -Pd-4d-X    1    0.000         0.000           3.000","X -Pd-4i-X    1    0.000         0.000           3.000","X -Pd-4n-X    1    0.000         0.000           3.000","X -Pd-4o-X    1    0.000         0.000           3.000","X -Pd-4p-X    1    0.000         0.000           3.000","X -Pd-4s-X    1    0.000         0.000           3.000","X- Pd-4e-X    1    0.000         0.000           3.000 ","X- Pd-3e-X    1    0.000         0.000           3.000","X- Pd-2e-X    1    0.000         0.000           3.000","X- Pd-1e-X    1    0.000         0.000           3.000"]
database_improper=["X -o -c -o          1.1          180.          2.   ","X -X -c -o          10.5         180.          2.   ","X -X -ca-ha         1.1          180.          2.   ","X -X -n -hn         1.1          180.          2.   ","X -X -n2-hn         1.1          180.          2.   ","X -cl-n3-n3         1.1          180.          2.   ","X -c3-n -c3         1.1          180.          2.   ","X -n2-ca-n2         10.5         180.          2.   ","c -c2-c2-c3         1.1          180.          2.   ","c -ca-ca-c3         1.1          180.          2.   ","c -c3-n -hn         1.1          180.          2.   ","c -c3-n -o          1.1          180.          2.   ","X -cl-n3-c3         1.1          180.          2. ","c2-c -c2-c3         1.1          180.          2. ","c2-c3-c2-hc         1.1          180.          2.     ","c2-hc-c -o          1.1          180.          2.   ","c3-o -c -oh         1.1          180.          2.","X -X -n3-n3         1.1          180.          2.","c3-c2-c2-na         1.1          180.          2.","c3-ca-ca-n2         1.1          180.          2.","c3-ca-ca-na         1.1          180.          2.","ca-ca-ca-c2         1.1          180.          2. ","c2-cl-cl-c3         1.1          180.          2. ","ca-ca-ca-f          1.1          180.          2.   ","ca-ca-ca-cl         1.1          180.          2.   ","X -n3-ca-n2         1.1          180.          2.   ","ca-ca-ca-i          1.1          180.          2.   ","ca-ca-c -oh         1.1          180.          2.   ","ca-ca-na-c3         1.1          180.          2.","ca-c -ca-c3         1.1          180.          2. ","ca-hc-c -o          1.1          180.          2.   ","ca-n2-ca-n2         1.1          180.          2.   ","hc-o -c -oh         1.1          180.          2.   ","hc-o -c -os         1.1          180.          2.   ","n2-c2-ca-n2         1.1          180.          2.   ","n2-ca-ca-n2         1.1          180.          2.   ","na-n2-ca-n2         1.1          180.          2.  ","Pd-c2-na-na         1.1          180.0         2.0          ","Pd-nh-c2-nh         1.1          180.0         2.0          ","Pd-c2-na-cc         1.1          180.0         2.0          ","c2-h4-c2-na         1.1          180.0         2.0          ","c -c2-c2-cc         1.1          180.0         2.0          ","c2-cd-cc-ha         1.1          180.0         2.0          ","cc-cc-cd-ha         1.1          180.0         2.0          ","cd-h4-cc-na         1.1          180.0         2.0          ","c2-ns-c -o         10.5          180.0         2.0          ","c -c3-ns-hn         1.1          180.0         2.0  ","na-nz-cc-ss         1.1          180.0         2.0"]       
database_nonbond=  ["  h1          1.3870  0.0157","  h2          1.2870  0.0157","  h3          1.1870  0.0157","  h4          1.4090  0.0150","  h5          1.3590  0.0150","  ha          1.4590  0.0150","  hc          1.4870  0.0157","  hn          0.6000  0.0157","  ho          0.0000  0.0000","  hp          0.6000  0.0157","  hs          0.6000  0.0157","  hw          0.0000  0.0000","  hx          1.1000  0.0157","  o           1.6612  0.2100","  oh          1.7210  0.2104","  os          1.6837  0.1700","  ow          1.7683  0.1520","  c           1.9080  0.0860","  c1          1.9080  0.2100","  c2          1.9080  0.0860","  c3          1.9080  0.1094","  ca          1.9080  0.0860","  cc          1.9080  0.0860","  cd          1.9080  0.0860","  ce          1.9080  0.0860","  cf          1.9080  0.0860","  cg          1.9080  0.2100","  ch          1.9080  0.2100","  cp          1.9080  0.0860","  cq          1.9080  0.0860","  cu          1.9080  0.0860","  cv          1.9080  0.0860","  cx          1.9080  0.0860","  cy          1.9080  0.0860","  cz          1.9080  0.0860","  n           1.8240  0.1700","  n1          1.8240  0.1700","  n2          1.8240  0.1700","  n3          1.8240  0.1700","  n4          1.8240  0.1700","  na          1.8240  0.1700","  nb          1.8240  0.1700","  nc          1.8240  0.1700","  nd          1.8240  0.1700","  ne          1.8240  0.1700","  nf          1.8240  0.1700","  nh          1.8240  0.1700","  no          1.8240  0.1700","  s           2.0000  0.2500","  s2          2.0000  0.2500","  s4          2.0000  0.2500","  s6          2.0000  0.2500","  sx          2.0000  0.2500","  sy          2.0000  0.2500","  sh          2.0000  0.2500","  ss          2.0000  0.2500","  p2          2.1000  0.2000","  p3          2.1000  0.2000","  p4          2.1000  0.2000","  p5          2.1000  0.2000","  pb          2.1000  0.2000","  pc          2.1000  0.2000","  pd          2.1000  0.2000","  pe          2.1000  0.2000","  pf          2.1000  0.2000","  px          2.1000  0.2000","  py          2.1000  0.2000","  f           1.75    0.0610 ","  cl          1.948   0.2650 ","  br          2.02    0.4200 ","  i           2.15    0.5000  ","  Pd          1.2360  0.0282   https://pubs.acs.org/doi/10.1021/ct400146w ","  1n          1.8240  0.1700","  1o          1.6837  0.1700","  1p          2.1000  0.2000","  1c          1.9452  0.2638","  1i          2.1500  0.5000","  1s          2.0000  0.2500","  2n          1.8240  0.1700","  2o          1.6837  0.1700","  2p          2.1000  0.2000","  2c          1.9452  0.2638","  2i          2.1500  0.5000","  2s          2.0000  0.2500","  3n          1.8240  0.1700","  3o          1.6837  0.1700","  3p          2.1000  0.2000","  3c          1.9452  0.2638","  3i          2.1500  0.5000","  3s          2.0000  0.2500","  4n          1.8240  0.1700","  4o          1.6837  0.1700","  4p          2.1000  0.2000","  4c          1.9452  0.2638","  4i          2.1500  0.5000","  4s          2.0000  0.2500","  1d          1.8606  0.0988","  2d          1.8606  0.0988","  3d          1.8606  0.0988","  4d          1.8606  0.0988","  1e          1.8606  0.0988","  2e          1.8606  0.0988","  3e          1.8606  0.0988","  4e          1.8606  0.0988"]
n=["1n","2n","3n","4n","n ","n1","n2","n3","n4","na","nb","nc","nd","ne","nf","nh","no","ns","nt","nx","ny","nz","n+","nu","nv","n7","n8","n9"]
p=["1p","2p","3p","4p","p2","p3","p4","p5","pb","pc","pd","pe","pf","px","py"]
s=["1s","2s","3s","4s","s2","s4","s6","sh","ss","sx","sy"]
o=["1o","2o","3o","4o","o ","oh","os"]
c_list=["1c","2c","3c","4c","cl"]
d_list=["1d","2d","3d","4d","ca"]
e=["1e","2e","3e","4e","c ","c1","c2","c3","cp","cq","cc","cd","ce","cf","cg","ch","cx","cy","cu","cv","cz"]
i=["1i","2i","3i","4i","i "]
#####LOGGING##################################
logging.basicConfig(level=logging.DEBUG,
                    format='%(asctime)s [%(levelname)s] - %(message)s',
                    handlers=[logging.FileHandler(log_file, 'a', 'utf-8')])
logger = logging.getLogger()

class LoggerWriter:
    def __init__(self, logger, level):
        self.logger = logger
        self.level = level

    def write(self, message):
        # Konsolda görmek için stdout'a yaz
        sys.__stdout__.write(message)
        # Log dosyasına yaz
        self.logger.log(self.level, message)

    def flush(self):
        pass

# stdout'u değiştir
sys.stdout = LoggerWriter(logger, logging.INFO)
sys.stderr = LoggerWriter(logger, logging.ERROR)
#####LOGGING##################################
def run_antechamber():
    command = f"antechamber -i {file_name_full} -fi mol2 -o {gmol2} -fo mol2 -j 5 -at gaff2 -dr no"
    try:
        process = subprocess.run(command, shell=True, check=True)
        print(f"----->{file_name_full}  has been converted to the amber gaff type: {gmol2}.")
    except subprocess.CalledProcessError:
        print("----->To start Amber, you need to type 'source /path/amber22.sh', antechamber could not be started.")
run_antechamber()

def find_neighbors(mol2_file, target_atom):
    neighbors = {}
    atom_section = False
    bond_section = False
    atom_ids_symbols = {}
    atom_ids_bonds = {}
    target_atom_ids = []

    with open(mol2_file, 'r') as file:
        for line in file:
            if "@<TRIPOS>ATOM" in line:
                atom_section = True
                bond_section = False
                continue
            elif "@<TRIPOS>BOND" in line:
                atom_section = False
                bond_section = True
                continue
            elif "@<TRIPOS>SUBSTRUCTURE" in line:
                break

            if atom_section:
                columns = line.split()
                atom_id = int(columns[0])
                atom_symbol = columns[5]

                atom_ids_symbols[atom_id] = atom_symbol
                
                if atom_symbol == target_atom:
                    target_atom_ids.append(atom_id)
                    
            elif bond_section:
                columns = line.split()
                bond_ids = [int(columns[1]), int(columns[2])]
                
                for target_atom_id in target_atom_ids:
                    if target_atom_id in bond_ids:
                        bond_ids.remove(target_atom_id)
                        other_atom_id = bond_ids[0]
                        
                        if target_atom_id not in neighbors:
                            neighbors[target_atom_id] = []
                        
                        neighbors[target_atom_id].append([other_atom_id, atom_ids_symbols[other_atom_id]])

    return neighbors, target_atom_ids

neighbors,pd_ids = find_neighbors(gmol2, METAL)
print(f"----->The numbers and gaff types of the atoms bonded to the metal atom in the mol2 file:{neighbors} --pd id: {pd_ids}")


a = []
for value in neighbors.values():
    a.extend(value)
# Adım 1
b = [item for sublist in a for item in sublist]
print(f"step 1: b= {b}")
# Adım 2
c = [b[i] for i in range(1, len(b), 2)]
print(f"step 2 c= {c}")
# Adım 3
d = [b[i] for i in range(0, len(b), 2)]
print(f"step 3: d= {d}")
# Adım 4

def get_atom_coordinates(mol2_file, atom_numbers):
    coordinates = {}
    atom_section = False

    with open(mol2_file, 'r') as file:
        for line in file:
            if "@<TRIPOS>ATOM" in line:
                atom_section = True
                continue
            elif "@<TRIPOS>BOND" in line or "@<TRIPOS>SUBSTRUCTURE" in line:
                atom_section = False

            if atom_section:
                columns = line.split()
                atom_id = int(columns[0])
                if atom_id in atom_numbers:
                    x, y, z = map(float, columns[2:5])
                    coordinates[atom_id] = (x, y, z)
                    if len(coordinates) == len(atom_numbers):
                        break
    return coordinates

def angle_between(v1, v2):
    dot_product = np.dot(v1, v2)
    magnitude_product = np.linalg.norm(v1) * np.linalg.norm(v2)
    angle_rad = np.arccos(dot_product / magnitude_product)
    return np.degrees(angle_rad)

def calculate_angle(mol2_file, atom_numbers):
    coords = get_atom_coordinates(mol2_file, atom_numbers)

    # Vektörlerin oluşturulması
    BA = np.array(coords[atom_numbers[0]]) - np.array(coords[atom_numbers[1]])
    BC = np.array(coords[atom_numbers[2]]) - np.array(coords[atom_numbers[1]])
    return angle_between(BA, BC)

def get_cis_combinations(mol2_file, Metal, komsulari):
    cis_combinations = []

    for combo in combinations(komsulari, 2):
        angle = calculate_angle(mol2_file, [combo[0], Metal[0], combo[1]])
        
        if angle < 111:
            print(f"{combo[0]}-{Metal[0]}-{combo[1]} are cis. Angle is: {angle:.2f} derece.")
            cis_combinations.append((combo[0], combo[1]))

    return cis_combinations

connections =get_cis_combinations(gmol2, pd_ids, d)

print(f"Connections: {connections}")


def order_connections(connections):
    if len(d)>4:
        exit("FATAL ERROR:two Pd center detected. For this type of molecules, please use assign.py v1.0 version ")
    else:
	    pass
    if not connections:
        return []

    ordered = [connections[0]]
    connections.remove(ordered[0])

    while connections:
        last_added = ordered[-1]
        next_added = None

        for connection in connections:
            if connection[0] == last_added[1]:
                next_added = connection
                break
            elif connection[1] == last_added[1]:
                next_added = (connection[1], connection[0])
                break

        if next_added:
            ordered.append(next_added)
            connections.remove(next_added if next_added in connections else (next_added[1], next_added[0]))

    return [item for sublist in ordered for item in sublist][::2]

sequence = order_connections(connections)
print("Sequence:", sequence)


d=sequence ####SIRALAMA

dictionary_from_b = {b[i]: b[i+1] for i in range(0, len(b), 2)}
rotation_gaff = [dictionary_from_b[i] for i in sequence]


elements_lists = {'n': n, 'p': p, 's': s, 'o': o, 'c': c_list, 'd': d_list, 'e': e, 'i': i}

saf = [next((k for k, v in elements_lists.items() if any(c_element in s for s in v)), None) for c_element in rotation_gaff]
print(f"step 4: saf= {saf}")
# Adım 5

safson = [str(i+1) + saf_element for i, saf_element in enumerate(saf)]
print(f"----->Atom types according to numbering sytem: {safson}")
print(f"----->In your mol2 file these atoms will be replaced: {d}")
z = []
gaff_sequenced_dict={}
g2_changes={}

# Check if the lengths are equal
if len(d) != len(safson):
    raise ValueError("Length of d and safson are not equal")

# Open the file in read mode
with open(gmol2, "r") as file:
    lines = file.readlines()

# Open the new file in write mode
with open(g2mol2, "w") as file:
    in_atoms_section = False
    for line in lines:
        if "@<TRIPOS>ATOM" in line:
            in_atoms_section = True
        elif "@<TRIPOS>BOND" in line:
            in_atoms_section = False

        if in_atoms_section:
            split_line = line.split()
            if len(split_line) > 0 and split_line[0].isdigit() and int(split_line[0]) in sequence:
                index = sequence.index(int(split_line[0]))
                z.append(split_line[5])
                # change atom type without changing the whole line
                line = line[:line.index(split_line[5])] + safson[index] + line[line.index(split_line[5]) + len(split_line[5]):]
                gaff_sequenced_dict[split_line[0]] = split_line[5]
                g2_changes[split_line[0]] = safson[index]
        file.write(line)

print(f"for g.mol2: gaff_sequenced_dict={gaff_sequenced_dict}")
print(f"for g2.mol2: g2_changes={g2_changes}")



sozluk = {g2_changes[key]: gaff_sequenced_dict[key] for key in g2_changes}
print(f"----->Numbering/GAFF Dictionary:{sozluk}")
def run_command(command):
    try:
        output = subprocess.check_output(command, shell=True, stderr=subprocess.STDOUT)
        print(f"'{command}' executed successfully.")
    except subprocess.CalledProcessError as e:
        print(f"There was an error while executing '{command}':\n{str(e.output)}")
        if "Atom type of" in str(e.output) and "does not exist in PARMCHK.DAT" in str(e.output):
            print("please look at PARMCHK_additional.DAT in github")
commands = [
    f"parmchk2 -i {gmol2} -f mol2 -o {checkdat} -pf 2 -a Y",
    f"parmchk2 -i {g2mol2} -f mol2 -o {tempdat} -pf 2 -a Y"
]

for command in commands:
    run_command(command)

def delete_empty(lst):
    return [item for item in lst if item]         

def parameters_from_file(filename,character_count, start_keyword, end_keyword):
    bond_attn_lines = []
    bond_attn_aranacak = []
    bond_attn_parametre = []
    alloff=[]
    alloff_aranacak=[]
    alloff_parametre=[]
    bond_noattn_lines = []
    bond_no_attn_aranacak = []
    bond_no_attn_parametre = []

    with open(filename, 'r') as file:
        lines = file.readlines()
        start_index = lines.index(start_keyword + "\n") + 1
        end_index = lines.index(end_keyword + "\n")
        
        for i in range(start_index, end_index):
            line = lines[i].replace('\n', '')
            alloff.append(line)
            alloff_aranacak.append(line[:character_count])
            alloff_parametre.append(line[character_count:])
            
            if "ATTN, need revision" in line:
                bond_attn_lines.append(line)
                bond_attn_aranacak.append(line[:character_count])
                bond_attn_parametre.append(line[character_count:])
            else:
                bond_noattn_lines.append(line)
                bond_no_attn_aranacak.append(line[:character_count])
                bond_no_attn_parametre.append(line[character_count:])
    
    return (
        delete_empty(bond_attn_lines),#0
        delete_empty(bond_attn_aranacak),#1
        delete_empty(bond_attn_parametre),#2
        delete_empty(bond_noattn_lines),#3
        delete_empty(bond_no_attn_aranacak),#4
        delete_empty(bond_no_attn_parametre),#5
        delete_empty(alloff),#6
        delete_empty(alloff_aranacak),#7
        delete_empty(alloff_parametre)#8
    )

massx=parameters_from_file(tempdat,2, "MASS", "BOND")
bondx=parameters_from_file(tempdat,5, "BOND", "ANGLE")

anglex=parameters_from_file(tempdat,8, "ANGLE", "DIHE")
dihedralx=parameters_from_file(tempdat,11, "DIHE", "IMPROPER")
improperx=parameters_from_file(tempdat,11, "IMPROPER", "NONBON")

bond_add_data_check=parameters_from_file(checkdat,5, "BOND", "ANGLE")
angle_add_data_check=parameters_from_file(checkdat,8, "ANGLE", "DIHE")
dihedral_add_data_check=parameters_from_file(checkdat,11, "DIHE", "IMPROPER")
improper_add_data_check=parameters_from_file(checkdat,11, "IMPROPER", "NONBON")

database_bond=database_bond+bond_add_data_check[3]+bondx[3]
database_angle=database_angle+angle_add_data_check[3]+anglex[3]
database_dihedral=database_dihedral+dihedral_add_data_check[3]+dihedralx[3]
database_improper=database_improper+improper_add_data_check[3]+improperx[3]

def dihedral_ters(dihedraller):
    yeniler = []
    for dihedral in dihedraller:
        # Terim ve parametreleri ayırma
        terim, parametreler = dihedral.split(' ', 1)
        # Terimi atomlarına ayırma
        atomlar = terim.split('-')
        # Atomların yerlerini değiştirme
        atomlar.reverse()
        yeni_terim = '-'.join(atomlar)
        # Yeni dihedralı oluşturma
        yeni_dihedral = yeni_terim + ' ' + parametreler
        # Yeni dihedralın orijinal listede olup olmadığını kontrol etme
        ters_terimler = [entry.split(' ', 1)[0] for entry in dihedraller]
        if yeni_terim not in ters_terimler:
            yeniler.append(yeni_dihedral)
    # Yeni dihedralleri orijinal listeye ekleme
    dihedraller.extend(yeniler)
    return dihedraller

def angle_ters(acilar):
    yeniler = []
    for aci in acilar:
        # Terim ve parametreleri ayırma
        terim, parametreler = aci.split(' ', 1)
        # Terimi atomlarına ayırma
        atomlar = terim.split('-')
        # İlk ve son atomların yerlerini değiştirme
        atomlar[0], atomlar[-1] = atomlar[-1], atomlar[0]
        yeni_terim = '-'.join(atomlar)
        # Yeni açıyı oluşturma
        yeni_aci = yeni_terim + ' ' + parametreler
        # Yeni açının orijinal listede olup olmadığını kontrol etme
        if yeni_aci not in acilar:
            yeniler.append(yeni_aci)
    # Yeni açıları orijinal listeye ekleme
    acilar.extend(yeniler)
    return acilar

def bag_ters(baglar):
    yeniler = []
    for bag in baglar:
        # Bağ ve parametreleri ayırma
        terim, parametreler = bag.split(' ', 1)
        # Bağı atomlarına ayırma
        atomlar = terim.split('-')
        # Atomların yerlerini değiştirme
        atomlar.reverse() 
        yeni_terim = '-'.join(atomlar)
        # Yeni bağı oluşturma
        yeni_bag = yeni_terim + ' ' + parametreler
        # Yeni bağın orijinal listede olup olmadığını kontrol etme
        if not any(item.startswith(yeni_terim) for item in baglar):
            yeniler.append(yeni_bag)
    # Yeni bağları orijinal listeye ekleme
    baglar.extend(yeniler)
    return baglar

database_angle = angle_ters(database_angle)
database_bond  = bag_ters(database_bond)
database_dihedral=dihedral_ters(database_dihedral)
database_improper=dihedral_ters(database_dihedral)

def extract_one_atom_parameters(database, terms, char_count):
    parametre = []
    for data in database:
        for term in terms:
            if term[:char_count] in data[:char_count]:
                parametre.append(f"{data[:char_count]} {data[char_count+1:]}")
            else:
                pass  
    return parametre

def remove_duplicates(lines,x):
    unique_lines = []
    seen_prefixes = set()
    
    for line in lines:
        prefix = line[:x]
        if prefix not in seen_prefixes:
            seen_prefixes.add(prefix)
            unique_lines.append(line)
    return unique_lines

######################################################################################################################
def to_gaff_format(dihedral, sozluk):
    parts = dihedral.split('-')
    gaff_parts = [translate_one(part, sozluk) for part in parts]
    return '-'.join(gaff_parts)

def search_and_print_dihedrals(dihedrals, database, sozluk):
    METAL = "Pd"
    sozluk["Pd"]="Pd"
    z = set()
    for dihedral in dihedrals:
        gaff_format = to_gaff_format(dihedral, sozluk)

        # 2. veya 3. atom METAL'e eşitse, direkt default değeri sonuca ekleyelim.
        atoms = dihedral.split('-')
        if atoms[1] == METAL or atoms[2] == METAL:
            z.add(f"{dihedral}   0    0.000         0.000           0.000")
            continue  # Bu dihedral için veritabanı araması yapmaya gerek yok.
        # gaff formatını sadece "X-" ve "-X " eklemeleriyle genişletiyoruz.

        for entry in database:
            if dihedral[0:11] in entry[0:11]:
                z.add(f"{dihedral}{entry[11:]}")
            elif (atoms[0]=="X " or atoms[3]=="X ") and (fmt[3:8] in entry[3:8]):
                z.add(f"{atoms[0]}{dihedral[3:8]}{atoms[3]}{entry[11:]}")
                break  # İlgili format bulunduğunda diğer formatları kontrol etmeye gerek yok.
    return list(z)

def search_and_print_impropers(dihedrals, database, sozluk):
    METAL = "Pd"
    z = set()
    for dihedral in dihedrals:
        gaff_format = to_gaff_format(dihedral, sozluk)
        found_in_db = False
        # 2. veya 3. atom METAL'e eşitse, direkt default değeri sonuca ekleyelim.
        atoms = dihedral.split('-')
        if atoms[1] == METAL or atoms[2] == METAL:
            z.add(f"{dihedral}         1.1          180.0         2.0          Using the default value")
            continue  # Bu dihedral için veritabanı araması yapmaya gerek yok.
        # gaff formatını her atomda "X" olasılığına göre genişletiyoruz.
        parts = gaff_format.split('-')
        expanded_formats = [gaff_format]
        for i in range(len(parts)):
            tmp = parts.copy()
            tmp[i] = "X"
            expanded_formats.append('-'.join(tmp))

        for entry in database:
            for fmt in expanded_formats:
                if fmt in entry[0:11]:
                    z.add(f"{dihedral}{entry[11:]}")
                    found_in_db = True
                    break  # İlgili format bulunduğunda diğer formatları kontrol etmeye gerek yok.
            if found_in_db:
                break
        # Eğer veritabanında eşleşme bulunamadıysa, varsayılan değeri kullan.
        if not found_in_db:
            z.add(f"{dihedral}         1.1          180.0         2.0          Using the default value")

    return list(z)
#########################################################################################################
def to_gaff_format_angle(angle, sozluk):
    parts = angle.split('-')
    gaff_parts = [translate_one(part, sozluk) for part in parts]
    return '-'.join(gaff_parts)
def search_and_print_angle(angles, database, sozluk):
    results = []
    for angle in angles:
        gaff_format = to_gaff_format_angle(angle, sozluk)
        
        for entry in database:
            if angle in entry[0:8]:
                results.append(f"{angle}{entry[8:]}")
            elif gaff_format in entry[0:8]:
                results.append(f"{angle}{entry[8:]}")
                break
    return results
#########################################################################################################
def to_gaff_format_bond(bond, sozluk):
    parts = bond.split('-')
    gaff_parts = [sozluk.get(part, part) for part in parts]
    return '-'.join(gaff_parts)
def search_and_print_bond(bonds, database, sozluk):
    results = []
    for bond in bonds:
        gaff_format = to_gaff_format_bond(bond, sozluk)
        
        for entry in database:
            if gaff_format in entry[0:5]:
                results.append(f"{bond}{entry[5:]}")
                break
    return results
##################################################################################################

def process_mass_data(database_mass, istenenler, sozluk):
    mass_parametre = extract_one_atom_parameters(database_mass, istenenler,2)
    mass_parametre = remove_duplicates(mass_parametre, 2)
    return mass_parametre

def process_nonbond_data(database_mass, istenenler, sozluk):
    mass_parametre = extract_one_atom_parameters(database_mass, istenenler,4)
    mass_parametre = remove_duplicates(mass_parametre, 4)
    return mass_parametre

###this function is only for developer mode
def geride_nevar(istenen, bulunan, p):
    bulunan_liste = [i[:p] for i in bulunan]
    istenen_liste = [i[:p] for i in istenen]
    return set(istenen_liste) - set(bulunan_liste)

def write_data_to_file(filename, mass, bond, angle, dihedral, improper, nonbond):
    with open(filename, 'w') as f:
        f.write("Remark line goes here: assign.py\n")
        f.write("MASS\n")
        for item in mass:
            f.write(item + "\n")
        f.write("\nBOND\n")
        for item in bond:
            f.write(item + "\n")
        f.write("\nANGLE\n")
        for item in angle:
            f.write(item + "\n")
        f.write("\nDIHE\n")
        for item in dihedral:
            f.write(item + "\n")
        f.write("\nIMPROPER\n")
        for item in improper:
            f.write(item + "\n")
        f.write("\nNONBON\n")
        for item in nonbond:
            if not item.startswith(" "):  # Eğer satır boşlukla başlamıyorsa
                f.write("  " + item + "\n")
            else:  # Eğer satır zaten boşlukla başlıyorsa
                f.write(item + "\n")
        f.write("\n")

        
def translate_one(term, sozluk):
    for key, value in sozluk.items():
        term = term.replace(key, value)
    return term


mass_ff=process_mass_data(database_mass, massx[7], sozluk)
nonbondff=process_nonbond_data(database_nonbond,massx[7],sozluk) #nonbond and mass atoms are the same so we used massx
bond_ff=search_and_print_bond(bondx[1],database_bond,sozluk)+bondx[3]
angle_ff=search_and_print_angle(anglex[1],database_angle,sozluk)+anglex[3]
dihedral_ff=search_and_print_dihedrals(dihedralx[1],database_dihedral,sozluk)+dihedralx[3]
improper_ff=search_and_print_impropers(improperx[1],database_improper,sozluk)+improperx[3]
x=geride_nevar(dihedralx[7],dihedral_ff,11)
x=list(x)
print(f"----->List of dihedral parameters that cannot be converted: {x}")

###########333NEGATIVE DIHEDRALS ARE FIRST#########################################3
def custom_sort_key(item):
    first_10_chars = item[:10]
    dash_count = item.count("-")
    return (first_10_chars, -dash_count)

dihedral_ff = sorted(dihedral_ff, key=custom_sort_key)
#for item in sorted_data:
#    print(item)
################HERE IS PD FRCMOD FILE: ############################################
write_data_to_file(frcmod,mass_ff,bond_ff,angle_ff,dihedral_ff,improper_ff,nonbondff)
#####################################################################################
def create_tleap_file_vacuum(tleap_file_vacuum,mol2_name, frcmod_name, top_name_vacuum, crd_name_vacuum):
    content = f"""###NOTE: Please DO NOT FORGET TO ADD RESP CHARGES INTO YOUR {mol2_name.split('.')[0]}.mol2
a=loadmol2 {mol2_name}
source leaprc.gaff2
loadamberparams {frcmod_name}
charge a
check a
saveamberparm a {top_name_vacuum} {crd_name_vacuum}
quit
"""
    with open(tleap_file_vacuum, "w") as file:
        file.write(content)
    print(f"{tleap_file_vacuum} file created successfully!")
create_tleap_file_vacuum(tleap_file_vacuum,g2mol2, frcmod, top_name_vacuum, crd_name_vacuum)

def create_tleap_file_water(tleap_file_water,mol2_name, frcmod_name, top_name_water, crd_name_water):
    content = f"""###NOTE: Please DO NOT FORGET TO ADD RESP CHARGES INTO YOUR {mol2_name.split('.')[0]}.mol2
a=loadmol2 {mol2_name}
source leaprc.gaff2
loadamberparams {frcmod_name}
source leaprc.water.OPC
solvatebox a OPCBOX 12.0
charge a
check a
saveamberparm a {top_name_water} {crd_name_water}
quit
"""
    with open(tleap_file_water, "w") as file:
        file.write(content)
    print(f"{tleap_file_water} file created successfully!")

create_tleap_file_water(tleap_file_water,g2mol2, frcmod, top_name_water, crd_name_water)

def run_tleap(input_file):
    cmd = f"tleap -f {input_file}"
    process = subprocess.Popen(cmd, shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
    stdout, stderr = process.communicate()

    if process.returncode == 0:
        print(f"'{input_file}' executed successfully in tleap!")
    else:
        print(f"Error while executing '{input_file}' in tleap:\n{stderr.decode('utf-8')}")

run_tleap(tleap_file_water)
run_tleap(tleap_file_vacuum)     

def move_files_to_directory(files_list, target_directory):
    error_files=0
    if not os.path.exists(target_directory):
        os.makedirs(target_directory)
    for file in files_list:
        if os.path.exists(file):
            # Dosyanın hedefteki yeni yolu
            dest_path = os.path.join(target_directory, os.path.basename(file))
            
            # Dosyanın taşınması
            shutil.move(file, dest_path)
            print(f"'{file}' moved to '{dest_path}'.")
        else:
            print(f"'{file}' does not exist and cannot be moved.")
            error_files=1
            return error_files

files_to_move = [gmol2,g2mol2,tempdat,checkdat,frcmod,tleap_file_vacuum,tleap_file_water,log_file,full_file_name,top_name_water,top_name_vacuum,crd_name_vacuum,crd_name_water]
any_problem=move_files_to_directory(files_to_move, directory_name)

def delete_files(files_list):
    for file in files_list:
        if os.path.exists(file):
            os.remove(file)
            print(f"'{file}' deleted successfully.")
        else:
            print(f"'{file}' does not exist and cannot be deleted.")

files_to_delete = ["ANTECHAMBER_AC.AC0", "ATOMTYPE.INF", "ANTECHAMBER_AC.AC0","ANTECHAMBER_BOND_TYPE.AC","ANTECHAMBER_BOND_TYPE.AC0","ANTECHAMBER.FRCMOD","ANTECHAMBER_AC.AC","leap.log"]
delete_files(files_to_delete)
if any_problem==1:
    print(f"There is something wrong about your mol2 file. Please check {log_file}  in {directory_name}")
else:
    print(f"**********All processes are finished. Your pd force field file is: {directory_name}/{frcmod}. Check the {directory_name}/{tleap_file_vacuum}  and {directory_name}/{tleap_file_water} DO NOT FORGET TO ADD RESP CHARGES INTO YOUR {directory_name}/{g2mol2} FILE... **************")