solute,SMILES1,solvent,SMILES2,DeltaGsolv,type,eps,n,alpha,beta,gamma,phi**2,psi**2,beta**2,H,C,HC,CC,CC2,N,HN,HN2,CN,NC,NC2,NC3,O,HO,HO2,OC,CO2,ON,OO,F,Cl,Br,I,FC,ClC,BrC,IC,Si,OSi,P,HP,OP,S,HS,OS,SP,SS,TotalArea
n-octane,CCCCCCCC,2methylpyridine,CC1=CC=CC=N1,-4.73,abs,9.9533,1.4957,0.0,0.58,47.5,0.509796,0.0,0.3364,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,2methylpyridine,CC1=CC=CC=N1,-5.06,abs,9.9533,1.4957,0.0,0.58,47.5,0.509796,0.0,0.3364,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,2methylpyridine,CC1=CC=CC=N1,-5.01,abs,9.9533,1.4957,0.0,0.58,47.5,0.509796,0.0,0.3364,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,2methylpyridine,CC1=CC=CC=N1,-5.01,abs,9.9533,1.4957,0.0,0.58,47.5,0.509796,0.0,0.3364,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,2methylpyridine,CC1=CC=CC=N1,-4.52,abs,9.9533,1.4957,0.0,0.58,47.5,0.509796,0.0,0.3364,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-methylpyridine,CC1=CC=CC=N1,2methylpyridine,CC1=CC=CC=N1,-5.71,abs,9.9533,1.4957,0.0,0.58,47.5,0.509796,0.0,0.3364,87.059,60.697,58.819,66.119,0.0,13.07,0.0,0.0,8.805,40.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.826
naphthalene,C1=CC=C2C=CC=CC2=C1,4methyl2pentanone,CC(C)CC(=O)C,-7.45,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
phenol,C1=CC=C(C=C1)O,4methyl2pentanone,CC(C)CC(=O)C,-9.38,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
m-cresol,CC1=CC(=CC=C1)O,4methyl2pentanone,CC(C)CC(=O)C,-8.79,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
aceticacid,CC(=O)O,4methyl2pentanone,CC(C)CC(=O)C,-6.33,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,4methyl2pentanone,CC(C)CC(=O)C,-6.85,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,4methyl2pentanone,CC(C)CC(=O)C,-7.44,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
trimethylamine,CN(C)C,4methyl2pentanone,CC(C)CC(=O)C,-2.86,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
diethylamine,CCNCC,4methyl2pentanone,CC(C)CC(=O)C,-3.63,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pyridine,C1=CC=NC=C1,4methyl2pentanone,CC(C)CC(=O)C,-5.33,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,4methyl2pentanone,CC(C)CC(=O)C,-7.54,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
ammonia,N,4methyl2pentanone,CC(C)CC(=O)C,-2.52,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
methylamine,CN,4methyl2pentanone,CC(C)CC(=O)C,-4.14,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
4-methyl-2-pentanone,CC(C)CC(=O)C,4methyl2pentanone,CC(C)CC(=O)C,-5.23,abs,12.8871,1.3962,0.0,0.51,33.83,0.0,0.0,0.2601,136.054,34.177,91.612,27.043,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.712,0.0,0.0,13.29,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.943
n-octane,CCCCCCCC,aceticacid,CC(=O)O,-3.93,abs,6.2528,1.372,0.61,0.44,39.01,0.0,0.0,0.1936,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,aceticacid,CC(=O)O,-4.53,abs,6.2528,1.372,0.61,0.44,39.01,0.0,0.0,0.1936,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,aceticacid,CC(=O)O,-5.25,abs,6.2528,1.372,0.61,0.44,39.01,0.0,0.0,0.1936,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,aceticacid,CC(=O)O,-5.8,abs,6.2528,1.372,0.61,0.44,39.01,0.0,0.0,0.1936,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,aceticacid,CC(=O)O,-4.8,abs,6.2528,1.372,0.61,0.44,39.01,0.0,0.0,0.1936,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,aceticacid,CC(=O)O,-5.3,abs,6.2528,1.372,0.61,0.44,39.01,0.0,0.0,0.1936,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
nitromethane,C[N+](=O)[O-],aceticacid,CC(=O)O,-4.88,abs,6.2528,1.372,0.61,0.44,39.01,0.0,0.0,0.1936,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,acetonitrile,CC#N,-3.57,abs,35.6881,1.3442,0.07,0.32,41.25,0.0,0.0,0.1024,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,acetonitrile,CC#N,-4.68,abs,35.6881,1.3442,0.07,0.32,41.25,0.0,0.0,0.1024,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,acetonitrile,CC#N,-4.43,abs,35.6881,1.3442,0.07,0.32,41.25,0.0,0.0,0.1024,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,acetonitrile,CC#N,-5.33,abs,35.6881,1.3442,0.07,0.32,41.25,0.0,0.0,0.1024,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,acetonitrile,CC#N,-4.73,abs,35.6881,1.3442,0.07,0.32,41.25,0.0,0.0,0.1024,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
acetonitrile,CC#N,acetonitrile,CC#N,-4.85,abs,35.6881,1.3442,0.07,0.32,41.25,0.0,0.0,0.1024,38.186,30.572,25.764,19.707,0.0,27.654,0.0,0.0,10.972,5.967,0.0,17.676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.412
nitromethane,C[N+](=O)[O-],acetonitrile,CC#N,-5.62,abs,35.6881,1.3442,0.07,0.32,41.25,0.0,0.0,0.1024,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,acetophenone,CC(=O)C1=CC=CC=C1,-4.24,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,acetophenone,CC(=O)C1=CC=CC=C1,-4.9,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,acetophenone,CC(=O)C1=CC=CC=C1,-4.12,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,acetophenone,CC(=O)C1=CC=CC=C1,-5.03,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,acetophenone,CC(=O)C1=CC=CC=C1,-4.39,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
acetophenone,CC(=O)C1=CC=CC=C1,acetophenone,CC(=O)C1=CC=CC=C1,-7.59,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,acetophenone,CC(=O)C1=CC=CC=C1,-6.2,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
nitromethane,C[N+](=O)[O-],acetophenone,CC(=O)C1=CC=CC=C1,-4.92,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
hydrogenperoxide,OO,acetophenone,CC(=O)C1=CC=CC=C1,-7.3,abs,17.44,1.5372,0.0,0.48,56.19,0.444889,0.0,0.2304,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
n-octane,CCCCCCCC,aniline,C1=CC=C(C=C1)N,-3.48,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,aniline,C1=CC=C(C=C1)N,-4.57,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,aniline,C1=CC=C(C=C1)N,-4.45,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,aniline,C1=CC=C(C=C1)N,-5.65,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,aniline,C1=CC=C(C=C1)N,-4.87,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,aniline,C1=CC=C(C=C1)N,-6.3,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,aniline,C1=CC=C(C=C1)N,-6.2,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
aniline,C1=CC=C(C=C1)N,aniline,C1=CC=C(C=C1)N,-7.61,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
nitromethane,C[N+](=O)[O-],aniline,C1=CC=C(C=C1)N,-5.11,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
hydrogenperoxide,OO,aniline,C1=CC=C(C=C1)N,-7.8,abs,6.8882,1.5863,0.26,0.41,60.62,0.734449,0.0,0.1681,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
n-octane,CCCCCCCC,anisole,COC1=CC=CC=C1,-4.62,abs,4.2247,1.5174,0.0,0.29,50.52,0.5625,0.0,0.0841,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,anisole,COC1=CC=CC=C1,-4.95,abs,4.2247,1.5174,0.0,0.29,50.52,0.5625,0.0,0.0841,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,anisole,COC1=CC=CC=C1,-3.59,abs,4.2247,1.5174,0.0,0.29,50.52,0.5625,0.0,0.0841,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,anisole,COC1=CC=CC=C1,-5.06,abs,4.2247,1.5174,0.0,0.29,50.52,0.5625,0.0,0.0841,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
anisole,COC1=CC=CC=C1,anisole,COC1=CC=CC=C1,-6.33,abs,4.2247,1.5174,0.0,0.29,50.52,0.5625,0.0,0.0841,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
2-butanone,CCC(=O)C,anisole,COC1=CC=CC=C1,-4.43,abs,4.2247,1.5174,0.0,0.29,50.52,0.5625,0.0,0.0841,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
butylamine,CCCCN,anisole,COC1=CC=CC=C1,-4.44,abs,4.2247,1.5174,0.0,0.29,50.52,0.5625,0.0,0.0841,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
nitromethane,C[N+](=O)[O-],anisole,COC1=CC=CC=C1,-4.69,abs,4.2247,1.5174,0.0,0.29,50.52,0.5625,0.0,0.0841,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-pentane,CCCCC,benzene,C1=CC=CC=C1,-2.99,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,142.678,28.033,96.048,23.286,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.711
n-hexane,CCCCCC,benzene,C1=CC=CC=C1,-3.62,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,164.387,30.708,110.642,26.579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.095
n-octane,CCCCCCCC,benzene,C1=CC=CC=C1,-5.35,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
cyclohexane,C1CCCCC1,benzene,C1=CC=CC=C1,-4.05,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,143.245,23.821,96.383,29.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.066
benzene,C1=CC=CC=C1,benzene,C1=CC=CC=C1,-4.55,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,benzene,C1=CC=CC=C1,-5.32,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
methanol,CO,benzene,C1=CC=CC=C1,-2.58,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,benzene,C1=CC=CC=C1,-3.42,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,benzene,C1=CC=CC=C1,-3.87,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
isopropanol,CC(C)O,benzene,C1=CC=CC=C1,-3.48,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
1-butanol,CCCCO,benzene,C1=CC=CC=C1,-4.45,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
t-butanol,CC(C)(C)O,benzene,C1=CC=CC=C1,-3.7,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,114.734,21.73,69.575,13.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.936,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.4
1-pentanol,CCCCCO,benzene,C1=CC=CC=C1,-5.1,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,benzene,C1=CC=CC=C1,-7.12,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,benzene,C1=CC=CC=C1,-6.13,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,benzene,C1=CC=CC=C1,-7.44,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,benzene,C1=CC=CC=C1,-6.66,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,benzene,C1=CC=CC=C1,-7.35,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,benzene,C1=CC=CC=C1,-6.85,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,benzene,C1=CC=CC=C1,-5.21,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
acetone,CC(=O)C,benzene,C1=CC=CC=C1,-3.79,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,benzene,C1=CC=CC=C1,-4.46,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,benzene,C1=CC=CC=C1,-5.14,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,benzene,C1=CC=CC=C1,-5.76,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
2-heptanone,CCCCCC(=O)C,benzene,C1=CC=CC=C1,-6.36,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
aceticacid,CC(=O)O,benzene,C1=CC=CC=C1,-4.02,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,benzene,C1=CC=CC=C1,-4.75,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,benzene,C1=CC=CC=C1,-5.3,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,benzene,C1=CC=CC=C1,-6.01,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,benzene,C1=CC=CC=C1,-6.94,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,benzene,C1=CC=CC=C1,-4.04,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],benzene,C1=CC=CC=C1,-4.58,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,benzene,C1=CC=CC=C1,-4.53,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,benzene,C1=CC=CC=C1,-5.21,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],benzene,C1=CC=CC=C1,-5.83,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],benzene,C1=CC=CC=C1,-5.78,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,benzene,C1=CC=CC=C1,-6.47,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,benzene,C1=CC=CC=C1,-6.53,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,benzene,C1=CC=CC=C1,-2.73,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,benzene,C1=CC=CC=C1,-3.01,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
propylamine,CCCN,benzene,C1=CC=CC=C1,-3.68,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,benzene,C1=CC=CC=C1,-2.8,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
diethylamine,CCNCC,benzene,C1=CC=CC=C1,-4.02,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
dipropylamine,CCCNCCC,benzene,C1=CC=CC=C1,-5.09,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,167.771,31.177,105.439,23.011,0.0,7.438,7.779,0.0,2.828,59.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.386
pyridine,C1=CC=NC=C1,benzene,C1=CC=CC=C1,-5.28,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,benzene,C1=CC=CC=C1,-6.88,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
2-methylpyridine,CC1=CC=CC=N1,benzene,C1=CC=CC=C1,-5.86,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,87.059,60.697,58.819,66.119,0.0,13.07,0.0,0.0,8.805,40.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.826
4-methylpyridine,CC1=CC=NC=C1,benzene,C1=CC=CC=C1,-6.17,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,86.159,59.714,58.183,60.545,0.0,14.371,0.0,0.0,11.549,47.455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.244
N-methylaniline,CNC1=CC=CC=C1,benzene,C1=CC=CC=C1,-6.64,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,107.197,68.003,64.401,78.808,0.0,6.219,8.312,0.0,6.771,35.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.419
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],benzene,C1=CC=CC=C1,-7.6,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
m-hydroxybenzaldehyde,C1=CC(=CC(=C1)O)C=O,benzene,C1=CC=CC=C1,-9.29,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,70.134,66.484,39.182,83.897,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.448,8.618,0.0,20.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.066
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,benzene,C1=CC=CC=C1,-9.73,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
p-bromophenol,C1=CC(=CC=C1O)Br,benzene,C1=CC=CC=C1,-8.81,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
ammonia,N,benzene,C1=CC=CC=C1,-1.12,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
water,O,benzene,C1=CC=CC=C1,-1.71,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
trimethylphosphate,COP(=O)(OC)OC,benzene,C1=CC=CC=C1,-8.02,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,benzene,C1=CC=CC=C1,-8.58,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
piperidine,C1CCNCC1,benzene,C1=CC=CC=C1,-5.03,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,133.657,20.973,81.093,20.363,0.0,7.324,9.149,0.0,3.636,58.405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.954
methylamine,CN,benzene,C1=CC=CC=C1,-2.66,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
hydrazine,NN,benzene,C1=CC=CC=C1,-4.02,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,57.193,0.0,0.0,0.0,0.0,26.253,39.988,26.461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,83.445
1-octanol,CCCCCCCCO,benzene,C1=CC=CC=C1,-8.06,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,206.253,30.757,130.204,29.489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.057,0.0,0.031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,256.024
methylbenzoate,COC(=O)C1=CC=CC=C1,benzene,C1=CC=CC=C1,-6.27,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
"1,1-dimethyl-3-phenylurea",CN(C)C(=O)NC1=CC=CC=C1,benzene,C1=CC=CC=C1,-12.18,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,131.612,85.943,85.074,79.936,0.0,7.685,3.931,0.0,26.265,48.335,3.745,0.0,17.217,0.0,0.0,10.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,242.457
nitromethane,C[N+](=O)[O-],benzene,C1=CC=CC=C1,-4.5,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"3,5-dimethylpyridine",CC1=CC(=CN=C1)C,benzene,C1=CC=CC=C1,-7.64,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,108.103,61.99,72.909,61.219,0.0,14.243,0.0,0.0,11.079,46.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.335
benzamide,C1=CC=C(C=C1)C(=O)N,benzene,C1=CC=CC=C1,-9.93,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
2-methylaniline,CC1=CC=CC=C1N,benzene,C1=CC=CC=C1,-7.37,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
3-methylaniline,CC1=CC(=CC=C1)N,benzene,C1=CC=CC=C1,-7.61,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,109.552,62.281,56.603,80.375,0.0,10.964,18.027,0.0,2.952,13.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.797
4-methylaniline,CC1=CC=C(C=C1)N,benzene,C1=CC=CC=C1,-7.59,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
hydrogenperoxide,OO,benzene,C1=CC=CC=C1,-4.77,abs,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
n-octane,CCCCCCCC,benzonitrile,C1=CC=C(C=C1)C#N,-4.34,abs,25.592,1.5289,0.0,0.33,55.83,0.5625,0.0,0.1089,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,benzonitrile,C1=CC=C(C=C1)C#N,-4.95,abs,25.592,1.5289,0.0,0.33,55.83,0.5625,0.0,0.1089,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,benzonitrile,C1=CC=C(C=C1)C#N,-4.05,abs,25.592,1.5289,0.0,0.33,55.83,0.5625,0.0,0.1089,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,benzonitrile,C1=CC=C(C=C1)C#N,-5.14,abs,25.592,1.5289,0.0,0.33,55.83,0.5625,0.0,0.1089,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,benzonitrile,C1=CC=C(C=C1)C#N,-4.58,abs,25.592,1.5289,0.0,0.33,55.83,0.5625,0.0,0.1089,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
benzonitrile,C1=CC=C(C=C1)C#N,benzonitrile,C1=CC=C(C=C1)C#N,-7.28,abs,25.592,1.5289,0.0,0.33,55.83,0.5625,0.0,0.1089,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
nitromethane,C[N+](=O)[O-],benzonitrile,C1=CC=C(C=C1)C#N,-5.05,abs,25.592,1.5289,0.0,0.33,55.83,0.5625,0.0,0.1089,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,benzylalcohol,C1=CC=C(C=C1)CO,-3.77,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,benzylalcohol,C1=CC=C(C=C1)CO,-4.46,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,benzylalcohol,C1=CC=C(C=C1)CO,-4.84,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,benzylalcohol,C1=CC=C(C=C1)CO,-5.39,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
formaldehyde,C=O,benzylalcohol,C1=CC=C(C=C1)CO,-3.48,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
2-butanone,CCC(=O)C,benzylalcohol,C1=CC=C(C=C1)CO,-4.57,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,benzylalcohol,C1=CC=C(C=C1)CO,-6.96,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
butylamine,CCCCN,benzylalcohol,C1=CC=C(C=C1)CO,-5.15,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
nitromethane,C[N+](=O)[O-],benzylalcohol,C1=CC=C(C=C1)CO,-4.53,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
benzylalcohol,C1=CC=C(C=C1)CO,benzylalcohol,C1=CC=C(C=C1)CO,-8.61,abs,12.4569,1.5396,0.33,0.56,52.96,0.5625,0.0,0.3136,99.303,62.66,57.787,84.155,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.289,9.805,0.0,0.065,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.252
n-octane,CCCCCCCC,bromobenzene,C1=CC=C(C=C1)Br,-5.02,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,bromobenzene,C1=CC=C(C=C1)Br,-5.13,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
methanol,CO,bromobenzene,C1=CC=C(C=C1)Br,-2.31,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,bromobenzene,C1=CC=C(C=C1)Br,-3.26,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,bromobenzene,C1=CC=C(C=C1)Br,-3.74,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,bromobenzene,C1=CC=C(C=C1)Br,-4.08,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,bromobenzene,C1=CC=C(C=C1)Br,-5.06,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,bromobenzene,C1=CC=C(C=C1)Br,-6.87,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,bromobenzene,C1=CC=C(C=C1)Br,-5.92,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,bromobenzene,C1=CC=C(C=C1)Br,-7.26,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
p-cresol,CC1=CC=C(C=C1)O,bromobenzene,C1=CC=C(C=C1)Br,-7.12,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,bromobenzene,C1=CC=C(C=C1)Br,-6.68,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,bromobenzene,C1=CC=C(C=C1)Br,-5.02,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,bromobenzene,C1=CC=C(C=C1)Br,-4.37,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
methylacetate,CC(=O)OC,bromobenzene,C1=CC=C(C=C1)Br,-3.87,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
ethylacetate,CCOC(=O)C,bromobenzene,C1=CC=C(C=C1)Br,-4.57,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,bromobenzene,C1=CC=C(C=C1)Br,-4.93,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
butylacetate,CCCCCC(=O)[O-],bromobenzene,C1=CC=C(C=C1)Br,-5.58,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
pentylacetate,CCCCCOC(=O)C,bromobenzene,C1=CC=C(C=C1)Br,-6.35,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,bromobenzene,C1=CC=C(C=C1)Br,-2.73,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,bromobenzene,C1=CC=C(C=C1)Br,-3.57,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,bromobenzene,C1=CC=C(C=C1)Br,-4.22,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
aniline,C1=CC=C(C=C1)N,bromobenzene,C1=CC=C(C=C1)Br,-6.66,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
bromobenzene,C1=CC=C(C=C1)Br,bromobenzene,C1=CC=C(C=C1)Br,-6.25,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
p-bromophenol,C1=CC(=CC=C1O)Br,bromobenzene,C1=CC=C(C=C1)Br,-8.49,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
nitromethane,C[N+](=O)[O-],bromobenzene,C1=CC=C(C=C1)Br,-4.25,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
4-methylaniline,CC1=CC=C(C=C1)N,bromobenzene,C1=CC=C(C=C1)Br,-7.59,abs,5.3954,1.5597,0.0,0.09,50.72,0.734449,0.020449,0.0081,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
n-octane,CCCCCCCC,bromoethane,CCBr,-5.54,abs,9.01,1.4239,0.0,0.12,34.0,0.0,0.110889,0.0144,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,bromoethane,CCBr,-5.55,abs,9.01,1.4239,0.0,0.12,34.0,0.0,0.110889,0.0144,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
"1,4-dioxane",C1COCCO1,bromoethane,CCBr,-5.39,abs,9.01,1.4239,0.0,0.12,34.0,0.0,0.110889,0.0144,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,bromoethane,CCBr,-5.13,abs,9.01,1.4239,0.0,0.12,34.0,0.0,0.110889,0.0144,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,bromoethane,CCBr,-5.52,abs,9.01,1.4239,0.0,0.12,34.0,0.0,0.110889,0.0144,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
bromoethane,CCBr,bromoethane,CCBr,-3.67,abs,9.01,1.4239,0.0,0.12,34.0,0.0,0.110889,0.0144,62.341,14.355,42.067,8.904,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.335,0.0,0.0,0.0,28.477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,122.031
nitromethane,C[N+](=O)[O-],bromoethane,CCBr,-4.54,abs,9.01,1.4239,0.0,0.12,34.0,0.0,0.110889,0.0144,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
methanol,CO,bromoform,C(Br)(Br)Br,-2.79,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,bromoform,C(Br)(Br)Br,-3.24,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,bromoform,C(Br)(Br)Br,-4.03,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,bromoform,C(Br)(Br)Br,-4.72,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,bromoform,C(Br)(Br)Br,-5.34,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,bromoform,C(Br)(Br)Br,-6.88,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,bromoform,C(Br)(Br)Br,-6.2,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,bromoform,C(Br)(Br)Br,-7.45,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
1-heptanol,CCCCCCCO,bromoform,C(Br)(Br)Br,-7.1,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
aceticacid,CC(=O)O,bromoform,C(Br)(Br)Br,-4.54,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
bromoform,C(Br)(Br)Br,bromoform,C(Br)(Br)Br,-6.21,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,11.82,1.803,8.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.238,0.0,0.0,0.0,84.083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.86
p-bromophenol,C1=CC(=CC=C1O)Br,bromoform,C(Br)(Br)Br,-8.49,abs,4.2488,1.6005,0.15,0.06,64.58,0.0,0.5625,0.0036,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
methylacetate,CC(=O)OC,bromooctane,CCCCCCCCBr,-3.35,abs,5.0244,1.4524,0.0,0.12,41.28,0.0,0.0121,0.0144,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
ethylacetate,CCOC(=O)C,bromooctane,CCCCCCCCBr,-3.97,abs,5.0244,1.4524,0.0,0.12,41.28,0.0,0.0121,0.0144,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,bromooctane,CCCCCCCCBr,-4.48,abs,5.0244,1.4524,0.0,0.12,41.28,0.0,0.0121,0.0144,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
butylacetate,CCCCCC(=O)[O-],bromooctane,CCCCCCCCBr,-5.11,abs,5.0244,1.4524,0.0,0.12,41.28,0.0,0.0121,0.0144,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
pentylacetate,CCCCCOC(=O)C,bromooctane,CCCCCCCCBr,-5.81,abs,5.0244,1.4524,0.0,0.12,41.28,0.0,0.0121,0.0144,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
n-octane,CCCCCCCC,butanol,CCCCO,-4.45,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
benzene,C1=CC=CC=C1,butanol,CCCCO,-3.39,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,butanol,CCCCO,-4.5,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,butanol,CCCCO,-4.46,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
methanol,CO,butanol,CCCCO,-4.73,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,butanol,CCCCO,-5.02,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,2-ethanediol",C(CO)O,butanol,CCCCO,-8.69,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,73.853,10.474,33.926,6.484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.734,16.718,0.0,0.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,120.061
1-butanol,CCCCO,butanol,CCCCO,-6.03,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
formaldehyde,C=O,butanol,CCCCO,-3.49,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
2-butanone,CCC(=O)C,butanol,CCCCO,-4.12,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,butanol,CCCCO,-6.81,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,butanol,CCCCO,-7.17,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,butanol,CCCCO,-7.66,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,butanol,CCCCO,-8.02,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,butanol,CCCCO,-8.75,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
ethylamine,CCN,butanol,CCCCO,-4.5,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,butanol,CCCCO,-5.04,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
diethylamine,CCNCC,butanol,CCCCO,-5.15,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
nitromethane,C[N+](=O)[O-],butanol,CCCCO,-3.93,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
hydrogenperoxide,OO,butanol,CCCCO,-7.94,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
uracil,C1=CNC(=O)NC1=O,butanol,CCCCO,-16.05,abs,17.3323,1.3993,0.37,0.48,35.88,0.0,0.0,0.2304,51.772,40.908,17.338,28.257,0.0,10.573,18.337,0.0,26.523,36.135,7.699,0.0,50.978,0.0,0.0,32.65,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.231
n-octane,CCCCCCCC,butanone,CCC(=O)C,-4.64,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,butanone,CCC(=O)C,-5.06,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,butanone,CCC(=O)C,-4.46,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,butanone,CCC(=O)C,-5.02,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
formaldehyde,C=O,butanone,CCC(=O)C,-1.77,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
2-butanone,CCC(=O)C,butanone,CCC(=O)C,-4.5,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,butanone,CCC(=O)C,-6.88,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,butanone,CCC(=O)C,-7.05,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,butanone,CCC(=O)C,-7.34,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,butanone,CCC(=O)C,-7.54,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,butanone,CCC(=O)C,-8.07,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
nitromethane,C[N+](=O)[O-],butanone,CCC(=O)C,-5.24,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
g-butyrolactone,C1CC(=O)OC1,butanone,CCC(=O)C,-4.47,abs,18.2457,1.3788,0.0,0.51,34.5,0.0,0.0,0.2601,76.215,24.755,51.393,21.694,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.773,0.0,0.0,21.267,8.181,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.743
naphthalene,C1=CC=C2C=CC=CC2=C1,butylacetate,CCCCCC(=O)[O-],-7.59,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
methanol,CO,butylacetate,CCCCCC(=O)[O-],-3.04,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,butylacetate,CCCCCC(=O)[O-],-3.97,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,2-ethanediol",C(CO)O,butylacetate,CCCCCC(=O)[O-],-6.27,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,73.853,10.474,33.926,6.484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.734,16.718,0.0,0.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,120.061
1-propanol,CCCO,butylacetate,CCCCCC(=O)[O-],-4.52,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,butylacetate,CCCCCC(=O)[O-],-5.23,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,butylacetate,CCCCCC(=O)[O-],-5.78,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,butylacetate,CCCCCC(=O)[O-],-8.96,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,butylacetate,CCCCCC(=O)[O-],-6.62,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,butylacetate,CCCCCC(=O)[O-],-8.9,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,butylacetate,CCCCCC(=O)[O-],-8.44,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,butylacetate,CCCCCC(=O)[O-],-9.28,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,butylacetate,CCCCCC(=O)[O-],-7.14,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
aceticacid,CC(=O)O,butylacetate,CCCCCC(=O)[O-],-6.11,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
butylacetate,CCCCCC(=O)[O-],butylacetate,CCCCCC(=O)[O-],-5.52,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
pyridine,C1=CC=NC=C1,butylacetate,CCCCCC(=O)[O-],-5.31,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,butylacetate,CCCCCC(=O)[O-],-7.3,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
p-bromophenol,C1=CC(=CC=C1O)Br,butylacetate,CCCCCC(=O)[O-],-10.57,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
water,O,butylacetate,CCCCCC(=O)[O-],-4.13,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
1-octanol,CCCCCCCCO,butylacetate,CCCCCC(=O)[O-],-8.17,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,206.253,30.757,130.204,29.489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.057,0.0,0.031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,256.024
4-methylaniline,CC1=CC=C(C=C1)N,butylacetate,CCCCCC(=O)[O-],-7.81,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
hydrogenperoxide,OO,butylacetate,CCCCCC(=O)[O-],-6.76,abs,4.9941,1.3941,0.0,0.45,35.81,0.0,0.0,0.2025,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
phenol,C1=CC=C(C=C1)O,butylbenzene,CCCCC1=CC=CC=C1,-6.76,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
2-pentanone,CCCC(=O)C,butylbenzene,CCCCC1=CC=CC=C1,-4.74,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,butylbenzene,CCCCC1=CC=CC=C1,-5.31,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,butylbenzene,CCCCC1=CC=CC=C1,-4.77,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,butylbenzene,CCCCC1=CC=CC=C1,-5.93,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylpropanoate,CC(C)C(=O)[O-],butylbenzene,CCCCC1=CC=CC=C1,-4.19,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
methylpentanoate,CCC(C)CC(=O)[O-],butylbenzene,CCCCC1=CC=CC=C1,-5.37,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],butylbenzene,CCCCC1=CC=CC=C1,-5.28,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,butylbenzene,CCCCC1=CC=CC=C1,-6.09,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
butylbenzene,CCCCC1=CC=CC=C1,butylbenzene,CCCCC1=CC=CC=C1,-6.86,abs,2.36,1.4898,0.0,0.15,41.33,0.36,0.0,0.0225,156.145,71.998,105.317,91.12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,228.143
n-octane,CCCCCCCC,carbondisulfide,C(=S)=S,-5.68,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,carbondisulfide,C(=S)=S,-5.39,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,carbondisulfide,C(=S)=S,-2.72,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
phenol,C1=CC=C(C=C1)O,carbondisulfide,C(=S)=S,-6.27,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
"1,4-dioxane",C1COCCO1,carbondisulfide,C(=S)=S,-4.67,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
acetone,CC(=O)C,carbondisulfide,C(=S)=S,-3.14,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,carbondisulfide,C(=S)=S,-3.85,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,carbondisulfide,C(=S)=S,-2.98,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
methylacetate,CC(=O)OC,carbondisulfide,C(=S)=S,-3.67,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
ethylacetate,CCOC(=O)C,carbondisulfide,C(=S)=S,-4.08,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,carbondisulfide,C(=S)=S,-4.63,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
1-nitropropane,CCC[N+](=O)[O-],carbondisulfide,C(=S)=S,-4.5,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
nitromethane,C[N+](=O)[O-],carbondisulfide,C(=S)=S,-3.3,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
carbondisulfide,C(=S)=S,carbondisulfide,C(=S)=S,-3.95,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,0.0,16.747,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.049,0.0,0.0,0,0.0,102.796
hydrogenperoxide,OO,carbondisulfide,C(=S)=S,-3.14,abs,2.6105,1.6319,0.0,0.07,45.45,0.0,0.0,0.0049,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
n-octane,CCCCCCCC,carbontet,C(Cl)(Cl)(Cl)Cl,-5.39,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
2-methylpropene,CC(=C)C,carbontet,C(Cl)(Cl)(Cl)Cl,-2.63,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,94.876,40.715,63.97,33.705,0.1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.592
1-butene,CCC=C,carbontet,C(Cl)(Cl)(Cl)Cl,-2.48,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,95.675,39.03,64.522,35.047,0.256,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.705
E-2-pentene,CC/C=C/C,carbontet,C(Cl)(Cl)(Cl)Cl,-3.46,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,121.125,42.219,81.604,41.772,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,163.344
benzene,C1=CC=CC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-4.5,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-5.12,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-5.67,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
o-xylene,CC1=CC=CC=C1C,carbontet,C(Cl)(Cl)(Cl)Cl,-6.07,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,carbontet,C(Cl)(Cl)(Cl)Cl,-5.71,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
naphthalene,C1=CC=C2C=CC=CC2=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-7.55,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
methanol,CO,carbontet,C(Cl)(Cl)(Cl)Cl,-2.25,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,carbontet,C(Cl)(Cl)(Cl)Cl,-2.96,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,carbontet,C(Cl)(Cl)(Cl)Cl,-3.64,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
isopropanol,CC(C)O,carbontet,C(Cl)(Cl)(Cl)Cl,-3.15,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
1-butanol,CCCCO,carbontet,C(Cl)(Cl)(Cl)Cl,-4.2,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
t-butanol,CC(C)(C)O,carbontet,C(Cl)(Cl)(Cl)Cl,-3.4,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,114.734,21.73,69.575,13.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.936,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.4
1-pentanol,CCCCCO,carbontet,C(Cl)(Cl)(Cl)Cl,-4.73,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,carbontet,C(Cl)(Cl)(Cl)Cl,-6.14,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,carbontet,C(Cl)(Cl)(Cl)Cl,-5.04,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,carbontet,C(Cl)(Cl)(Cl)Cl,-6.51,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
p-cresol,CC1=CC=C(C=C1)O,carbontet,C(Cl)(Cl)(Cl)Cl,-6.32,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,carbontet,C(Cl)(Cl)(Cl)Cl,-6.49,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,carbontet,C(Cl)(Cl)(Cl)Cl,-4.97,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
anisole,COC1=CC=CC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-5.49,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
benzaldehyde,C1=CC=C(C=C1)C=O,carbontet,C(Cl)(Cl)(Cl)Cl,-6.11,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetone,CC(=O)C,carbontet,C(Cl)(Cl)(Cl)Cl,-3.35,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,carbontet,C(Cl)(Cl)(Cl)Cl,-4.09,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
cyclopentanone,C1CCC(=O)C1,carbontet,C(Cl)(Cl)(Cl)Cl,-5.26,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,100.59,26.5,67.774,32.443,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.059,0.0,0.0,16.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.149
2-pentanone,CCCC(=O)C,carbontet,C(Cl)(Cl)(Cl)Cl,-4.81,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,carbontet,C(Cl)(Cl)(Cl)Cl,-5.47,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
2-heptanone,CCCCCC(=O)C,carbontet,C(Cl)(Cl)(Cl)Cl,-6.12,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
acetophenone,CC(=O)C1=CC=CC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-7.1,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,carbontet,C(Cl)(Cl)(Cl)Cl,-3.64,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,carbontet,C(Cl)(Cl)(Cl)Cl,-4.09,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,carbontet,C(Cl)(Cl)(Cl)Cl,-4.81,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,carbontet,C(Cl)(Cl)(Cl)Cl,-6.99,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,carbontet,C(Cl)(Cl)(Cl)Cl,-3.82,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],carbontet,C(Cl)(Cl)(Cl)Cl,-4.43,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,carbontet,C(Cl)(Cl)(Cl)Cl,-4.4,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,carbontet,C(Cl)(Cl)(Cl)Cl,-5.03,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],carbontet,C(Cl)(Cl)(Cl)Cl,-5.71,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],carbontet,C(Cl)(Cl)(Cl)Cl,-5.59,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,carbontet,C(Cl)(Cl)(Cl)Cl,-6.39,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,carbontet,C(Cl)(Cl)(Cl)Cl,-6.35,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,carbontet,C(Cl)(Cl)(Cl)Cl,-2.77,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,carbontet,C(Cl)(Cl)(Cl)Cl,-2.75,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
propylamine,CCCN,carbontet,C(Cl)(Cl)(Cl)Cl,-3.59,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,carbontet,C(Cl)(Cl)(Cl)Cl,-3.09,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
butylamine,CCCCN,carbontet,C(Cl)(Cl)(Cl)Cl,-5.35,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
diethylamine,CCNCC,carbontet,C(Cl)(Cl)(Cl)Cl,-4.12,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pyridine,C1=CC=NC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-5.01,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,carbontet,C(Cl)(Cl)(Cl)Cl,-6.1,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
N-methylaniline,CNC1=CC=CC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-6.58,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,107.197,68.003,64.401,78.808,0.0,6.219,8.312,0.0,6.771,35.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.419
benzonitrile,C1=CC=C(C=C1)C#N,carbontet,C(Cl)(Cl)(Cl)Cl,-6.28,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
1-nitropropane,CCC[N+](=O)[O-],carbontet,C(Cl)(Cl)(Cl)Cl,-4.49,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],carbontet,C(Cl)(Cl)(Cl)Cl,-6.92,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
2-methyl-1-nitrobenzene,CC1=CC=CC=C1[N+](=O)[O-],carbontet,C(Cl)(Cl)(Cl)Cl,-7.49,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,79.721,62.033,53.894,80.751,0.0,3.956,0.0,0.0,2.548,4.706,0.0,0.0,45.324,0.0,0.0,0.0,0.0,27.231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.033
thioanisole,CSC1=CC=CC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-5.66,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,93.536,66.551,63.235,77.787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.437,0.645,0.0,0,0.0,187.524
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,carbontet,C(Cl)(Cl)(Cl)Cl,-8.16,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
fluorobenzene,C1=CC=C(C=C1)F,carbontet,C(Cl)(Cl)(Cl)Cl,-3.64,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
chlorobenzene,C1=CC=C(C=C1)Cl,carbontet,C(Cl)(Cl)(Cl)Cl,-5.21,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,carbontet,C(Cl)(Cl)(Cl)Cl,-6.28,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
bromobenzene,C1=CC=C(C=C1)Br,carbontet,C(Cl)(Cl)(Cl)Cl,-5.85,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
p-bromophenol,C1=CC(=CC=C1O)Br,carbontet,C(Cl)(Cl)(Cl)Cl,-7.86,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
ammonia,N,carbontet,C(Cl)(Cl)(Cl)Cl,-1.06,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
water,O,carbontet,C(Cl)(Cl)(Cl)Cl,-0.85,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
trimethylphosphate,COP(=O)(OC)OC,carbontet,C(Cl)(Cl)(Cl)Cl,-7.24,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,carbontet,C(Cl)(Cl)(Cl)Cl,-7.51,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
methylamine,CN,carbontet,C(Cl)(Cl)(Cl)Cl,-2.53,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
methylbenzoate,COC(=O)C1=CC=CC=C1,carbontet,C(Cl)(Cl)(Cl)Cl,-7.19,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
nitromethane,C[N+](=O)[O-],carbontet,C(Cl)(Cl)(Cl)Cl,-3.52,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
carbontet,C(Cl)(Cl)(Cl)Cl,carbontet,C(Cl)(Cl)(Cl)Cl,-4.35,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,0.0,0.371,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,145.516,0.0,0.0,0.0,90.652,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,145.887
benzamide,C1=CC=C(C=C1)C(=O)N,carbontet,C(Cl)(Cl)(Cl)Cl,-9.13,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
2-methylaniline,CC1=CC=CC=C1N,carbontet,C(Cl)(Cl)(Cl)Cl,-7.16,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
3-methylaniline,CC1=CC(=CC=C1)N,carbontet,C(Cl)(Cl)(Cl)Cl,-7.23,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,109.552,62.281,56.603,80.375,0.0,10.964,18.027,0.0,2.952,13.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.797
4-methylaniline,CC1=CC=C(C=C1)N,carbontet,C(Cl)(Cl)(Cl)Cl,-7.24,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
hydrogenperoxide,OO,carbontet,C(Cl)(Cl)(Cl)Cl,-3.14,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
iodobenzene,C1=CC=C(C=C1)I,carbontet,C(Cl)(Cl)(Cl)Cl,-6.5,abs,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
n-octane,CCCCCCCC,chlorobenzene,C1=CC=C(C=C1)Cl,-5.16,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,chlorobenzene,C1=CC=C(C=C1)Cl,-5.18,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
methanol,CO,chlorobenzene,C1=CC=C(C=C1)Cl,-2.44,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,chlorobenzene,C1=CC=C(C=C1)Cl,-3.3,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,chlorobenzene,C1=CC=C(C=C1)Cl,-3.82,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,chlorobenzene,C1=CC=C(C=C1)Cl,-4.31,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,chlorobenzene,C1=CC=C(C=C1)Cl,-5.25,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,chlorobenzene,C1=CC=C(C=C1)Cl,-6.96,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,chlorobenzene,C1=CC=C(C=C1)Cl,-5.98,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,chlorobenzene,C1=CC=C(C=C1)Cl,-7.33,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
p-cresol,CC1=CC=C(C=C1)O,chlorobenzene,C1=CC=C(C=C1)Cl,-7.23,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,chlorobenzene,C1=CC=C(C=C1)Cl,-6.78,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,chlorobenzene,C1=CC=C(C=C1)Cl,-5.08,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
acetone,CC(=O)C,chlorobenzene,C1=CC=C(C=C1)Cl,-3.86,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,chlorobenzene,C1=CC=C(C=C1)Cl,-4.47,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,chlorobenzene,C1=CC=C(C=C1)Cl,-5.29,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,chlorobenzene,C1=CC=C(C=C1)Cl,-5.84,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,chlorobenzene,C1=CC=C(C=C1)Cl,-5.25,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,chlorobenzene,C1=CC=C(C=C1)Cl,-6.46,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,chlorobenzene,C1=CC=C(C=C1)Cl,-4.38,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
methylacetate,CC(=O)OC,chlorobenzene,C1=CC=C(C=C1)Cl,-4.0,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],chlorobenzene,C1=CC=C(C=C1)Cl,-4.55,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,chlorobenzene,C1=CC=C(C=C1)Cl,-4.63,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,chlorobenzene,C1=CC=C(C=C1)Cl,-5.15,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],chlorobenzene,C1=CC=C(C=C1)Cl,-5.83,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],chlorobenzene,C1=CC=C(C=C1)Cl,-5.74,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
pentylacetate,CCCCCOC(=O)C,chlorobenzene,C1=CC=C(C=C1)Cl,-6.49,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,chlorobenzene,C1=CC=C(C=C1)Cl,-2.73,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,chlorobenzene,C1=CC=C(C=C1)Cl,-2.75,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
propylamine,CCCN,chlorobenzene,C1=CC=C(C=C1)Cl,-3.59,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,chlorobenzene,C1=CC=C(C=C1)Cl,-2.82,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
aniline,C1=CC=C(C=C1)N,chlorobenzene,C1=CC=C(C=C1)Cl,-6.72,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
chlorobenzene,C1=CC=C(C=C1)Cl,chlorobenzene,C1=CC=C(C=C1)Cl,-5.66,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
p-bromophenol,C1=CC(=CC=C1O)Br,chlorobenzene,C1=CC=C(C=C1)Cl,-8.54,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
ammonia,N,chlorobenzene,C1=CC=C(C=C1)Cl,-1.22,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
methylamine,CN,chlorobenzene,C1=CC=C(C=C1)Cl,-2.16,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
nitromethane,C[N+](=O)[O-],chlorobenzene,C1=CC=C(C=C1)Cl,-4.32,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
4-methylaniline,CC1=CC=C(C=C1)N,chlorobenzene,C1=CC=C(C=C1)Cl,-7.54,abs,5.6968,1.5241,0.0,0.07,47.48,0.734449,0.020449,0.0049,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
n-octane,CCCCCCCC,chloroform,C(Cl)(Cl)Cl,-5.25,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
cyclohexane,C1CCCCC1,chloroform,C(Cl)(Cl)Cl,-4.45,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,143.245,23.821,96.383,29.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.066
benzene,C1=CC=CC=C1,chloroform,C(Cl)(Cl)Cl,-4.64,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,chloroform,C(Cl)(Cl)Cl,-5.48,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,chloroform,C(Cl)(Cl)Cl,-5.84,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
o-xylene,CC1=CC=CC=C1C,chloroform,C(Cl)(Cl)Cl,-6.23,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,chloroform,C(Cl)(Cl)Cl,-5.86,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
naphthalene,C1=CC=C2C=CC=CC2=C1,chloroform,C(Cl)(Cl)Cl,-7.89,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
methanol,CO,chloroform,C(Cl)(Cl)Cl,-3.32,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,chloroform,C(Cl)(Cl)Cl,-3.94,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,2-ethanediol",C(CO)O,chloroform,C(Cl)(Cl)Cl,-5.98,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,73.853,10.474,33.926,6.484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.734,16.718,0.0,0.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,120.061
1-propanol,CCCO,chloroform,C(Cl)(Cl)Cl,-4.41,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
isopropanol,CC(C)O,chloroform,C(Cl)(Cl)Cl,-4.28,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
1-butanol,CCCCO,chloroform,C(Cl)(Cl)Cl,-5.28,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
t-butanol,CC(C)(C)O,chloroform,C(Cl)(Cl)Cl,-4.48,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,114.734,21.73,69.575,13.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.936,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.4
1-pentanol,CCCCCO,chloroform,C(Cl)(Cl)Cl,-5.9,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,chloroform,C(Cl)(Cl)Cl,-7.14,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,chloroform,C(Cl)(Cl)Cl,-6.67,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,chloroform,C(Cl)(Cl)Cl,-7.55,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,chloroform,C(Cl)(Cl)Cl,-6.7,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,chloroform,C(Cl)(Cl)Cl,-7.59,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,chloroform,C(Cl)(Cl)Cl,-7.53,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,chloroform,C(Cl)(Cl)Cl,-6.21,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
diethylether,CCOCC,chloroform,C(Cl)(Cl)Cl,-4.32,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,115.628,27.976,77.884,17.249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.554,0.0,0.0,0.088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.159
anisole,COC1=CC=CC=C1,chloroform,C(Cl)(Cl)Cl,-6.24,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
formaldehyde,C=O,chloroform,C(Cl)(Cl)Cl,0.12,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
acetaldehyde,CC=O,chloroform,C(Cl)(Cl)Cl,-3.65,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,51.137,23.229,34.381,14.542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.05,0.0,0.0,16.902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,100.417
benzaldehyde,C1=CC=C(C=C1)C=O,chloroform,C(Cl)(Cl)Cl,-7.09,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetone,CC(=O)C,chloroform,C(Cl)(Cl)Cl,-4.42,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,chloroform,C(Cl)(Cl)Cl,-5.43,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
acetophenone,CC(=O)C1=CC=CC=C1,chloroform,C(Cl)(Cl)Cl,-7.81,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,chloroform,C(Cl)(Cl)Cl,-4.74,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,chloroform,C(Cl)(Cl)Cl,-5.37,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,chloroform,C(Cl)(Cl)Cl,-5.99,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,chloroform,C(Cl)(Cl)Cl,-6.61,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,chloroform,C(Cl)(Cl)Cl,-7.51,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,chloroform,C(Cl)(Cl)Cl,-4.9,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],chloroform,C(Cl)(Cl)Cl,-5.48,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,chloroform,C(Cl)(Cl)Cl,-5.58,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,chloroform,C(Cl)(Cl)Cl,-6.35,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],chloroform,C(Cl)(Cl)Cl,-6.68,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],chloroform,C(Cl)(Cl)Cl,-6.71,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,chloroform,C(Cl)(Cl)Cl,-7.24,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,chloroform,C(Cl)(Cl)Cl,-7.36,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,chloroform,C(Cl)(Cl)Cl,-4.02,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,chloroform,C(Cl)(Cl)Cl,-3.69,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
propylamine,CCCN,chloroform,C(Cl)(Cl)Cl,-4.73,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,chloroform,C(Cl)(Cl)Cl,-3.9,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
diethylamine,CCNCC,chloroform,C(Cl)(Cl)Cl,-5.23,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pyridine,C1=CC=NC=C1,chloroform,C(Cl)(Cl)Cl,-6.45,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
2-methylpyrazine,CC1=NC=CN=C1,chloroform,C(Cl)(Cl)Cl,-6.99,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,74.327,52.449,50.184,38.678,0.0,27.702,0.0,0.0,20.426,89.28,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.478
aniline,C1=CC=C(C=C1)N,chloroform,C(Cl)(Cl)Cl,-7.34,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
2-methylpyridine,CC1=CC=CC=N1,chloroform,C(Cl)(Cl)Cl,-6.98,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,87.059,60.697,58.819,66.119,0.0,13.07,0.0,0.0,8.805,40.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.826
3-methylpyridine,CC1=CN=CC=C1,chloroform,C(Cl)(Cl)Cl,-7.35,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,86.387,59.712,58.331,60.997,0.0,14.271,0.0,0.0,11.34,47.033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.369
4-methylpyridine,CC1=CC=NC=C1,chloroform,C(Cl)(Cl)Cl,-7.5,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,86.159,59.714,58.183,60.545,0.0,14.371,0.0,0.0,11.549,47.455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.244
"2,6-dimethylpyridine",CC1=NC(=CC=C1)C,chloroform,C(Cl)(Cl)Cl,-7.74,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,109.515,63.96,73.928,71.414,0.0,11.808,0.0,0.0,6.037,35.09,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,185.283
acetonitrile,CC#N,chloroform,C(Cl)(Cl)Cl,-4.44,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,38.186,30.572,25.764,19.707,0.0,27.654,0.0,0.0,10.972,5.967,0.0,17.676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.412
benzonitrile,C1=CC=C(C=C1)C#N,chloroform,C(Cl)(Cl)Cl,-7.22,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],chloroform,C(Cl)(Cl)Cl,-7.78,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
2-methyl-1-nitrobenzene,CC1=CC=CC=C1[N+](=O)[O-],chloroform,C(Cl)(Cl)Cl,-8.3,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,79.721,62.033,53.894,80.751,0.0,3.956,0.0,0.0,2.548,4.706,0.0,0.0,45.324,0.0,0.0,0.0,0.0,27.231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.033
thiophenol,C1=CC=C(C=C1)S,chloroform,C(Cl)(Cl)Cl,-7.61,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,73.412,58.885,41.811,79.007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.756,8.864,0.0,0,0.0,166.053
diethylsulfide,CCSCC,chloroform,C(Cl)(Cl)Cl,-6.4,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,121.423,25.883,81.829,15.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.165,0.061,0.0,0,0.0,172.471
thioanisole,CSC1=CC=CC=C1,chloroform,C(Cl)(Cl)Cl,-5.98,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,93.536,66.551,63.235,77.787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.437,0.645,0.0,0,0.0,187.524
morpholine,C1COCCN1,chloroform,C(Cl)(Cl)Cl,-6.72,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,110.676,19.354,65.554,11.944,0.0,7.482,9.228,0.0,3.817,59.923,0.0,0.0,14.031,0.0,0.0,0.091,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,151.543
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,chloroform,C(Cl)(Cl)Cl,-10.3,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
fluorobenzene,C1=CC=C(C=C1)F,chloroform,C(Cl)(Cl)Cl,-4.25,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
chloroform,C(Cl)(Cl)Cl,chloroform,C(Cl)(Cl)Cl,-4.13,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
chlorobenzene,C1=CC=C(C=C1)Cl,chloroform,C(Cl)(Cl)Cl,-5.45,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,chloroform,C(Cl)(Cl)Cl,-6.32,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
bromobenzene,C1=CC=C(C=C1)Br,chloroform,C(Cl)(Cl)Cl,-6.07,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
"2,2,2-trifluoroethanol",C(C(F)(F)F)O,chloroform,C(Cl)(Cl)Cl,-3.03,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,38.417,5.447,16.584,3.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.72,9.835,0.0,0.595,0.0,0.0,0.0,68.171,0.0,0.0,0.0,46.987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,128.755
p-bromophenol,C1=CC(=CC=C1O)Br,chloroform,C(Cl)(Cl)Cl,-8.59,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
ammonia,N,chloroform,C(Cl)(Cl)Cl,-2.41,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
water,O,chloroform,C(Cl)(Cl)Cl,-2.05,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
trimethylphosphate,COP(=O)(OC)OC,chloroform,C(Cl)(Cl)Cl,-9.74,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,chloroform,C(Cl)(Cl)Cl,-10.9,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
piperidine,C1CCNCC1,chloroform,C(Cl)(Cl)Cl,-6.37,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,133.657,20.973,81.093,20.363,0.0,7.324,9.149,0.0,3.636,58.405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.954
methylamine,CN,chloroform,C(Cl)(Cl)Cl,-3.17,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
hydrazine,NN,chloroform,C(Cl)(Cl)Cl,-4.42,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,57.193,0.0,0.0,0.0,0.0,26.253,39.988,26.461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,83.445
2-ethylpyrazine,CCC1=NC=CN=C1,chloroform,C(Cl)(Cl)Cl,-7.72,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,97.567,54.82,65.833,41.745,0.0,26.231,0.0,0.0,19.752,84.608,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.618
acetamide,CC(=O)N,chloroform,C(Cl)(Cl)Cl,-7.05,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,63.737,17.985,24.864,11.153,0.0,10.183,18.852,0.0,3.805,13.311,5.014,0.0,25.349,0.0,0.0,16.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,117.254
methylbenzoate,COC(=O)C1=CC=CC=C1,chloroform,C(Cl)(Cl)Cl,-7.81,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
tetrahydropyran,C1CCOCC1,chloroform,C(Cl)(Cl)Cl,-5.84,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,120.527,22.399,81.097,21.416,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.907,0.0,0.0,0.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.833
thiophene,C1=CSC=C1,chloroform,C(Cl)(Cl)Cl,-5.83,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,51.513,47.85,34.925,48.139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.541,0.0,0.0,0,0.0,129.904
"1,1-dimethyl-3-phenylurea",CN(C)C(=O)NC1=CC=CC=C1,chloroform,C(Cl)(Cl)Cl,-13.64,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,131.612,85.943,85.074,79.936,0.0,7.685,3.931,0.0,26.265,48.335,3.745,0.0,17.217,0.0,0.0,10.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,242.457
9-methyladenine,CN1C=NC2=C(N=CN=C21)N,chloroform,C(Cl)(Cl)Cl,-12.51,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,87.839,59.137,41.539,19.108,0.0,53.23,18.483,0.0,86.708,170.081,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,200.205
1-methylthymine,CC1=CN(C(=O)NC1=O)C,chloroform,C(Cl)(Cl)Cl,-9.71,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,92.878,51.469,54.066,28.861,0.0,7.75,8.914,0.0,28.448,39.451,6.313,0.0,46.158,0.0,0.0,29.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,198.255
difluorodichloromethane,C(F)(F)(Cl)Cl,chloroform,C(Cl)(Cl)Cl,-1.55,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,0.0,1.173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.398,76.561,0.0,0.0,31.426,47.971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,123.131
fluorotrichloromethane,C(F)(Cl)(Cl)Cl,chloroform,C(Cl)(Cl)Cl,-2.62,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,0.0,0.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.003,112.08,0.0,0.0,15.181,70.047,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.792
nitromethane,C[N+](=O)[O-],chloroform,C(Cl)(Cl)Cl,-4.68,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"N,N-dimethylacetamide",CC(=O)N(C)C,chloroform,C(Cl)(Cl)Cl,-8.38,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,100.209,35.161,67.541,10.114,0.0,2.684,0.0,0.0,11.512,30.729,1.316,0.0,21.985,0.0,0.0,13.778,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.038
pyrrole,C1=CNC=C1,chloroform,C(Cl)(Cl)Cl,-5.5,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,65.956,52.943,34.884,52.355,0.0,5.919,10.218,0.0,12.851,19.436,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.818
quinoline,C1=CC=C2C(=C1)C=CC=N2,chloroform,C(Cl)(Cl)Cl,-10.23,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,87.876,88.431,59.451,113.754,0.0,13.144,0.0,0.0,8.918,41.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,189.452
urea,C(=O)(N)N,chloroform,C(Cl)(Cl)Cl,-8.56,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,53.761,9.436,0.0,0.0,0.0,21.272,37.678,0.0,17.138,30.45,10.386,0.0,25.348,0.0,0.0,16.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,109.818
benzamide,C1=CC=C(C=C1)C(=O)N,chloroform,C(Cl)(Cl)Cl,-11.06,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
2-methylaniline,CC1=CC=CC=C1N,chloroform,C(Cl)(Cl)Cl,-8.23,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
4-methylaniline,CC1=CC=C(C=C1)N,chloroform,C(Cl)(Cl)Cl,-8.01,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
hydrogenperoxide,OO,chloroform,C(Cl)(Cl)Cl,-4.7,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
N-methyl-2-pyrrolidinone,CN1CCCC1=O,chloroform,C(Cl)(Cl)Cl,-9.82,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,110.24,33.007,74.269,20.419,0.0,2.744,0.0,0.0,9.852,30.368,1.35,0.0,23.673,0.0,0.0,15.023,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,169.664
uracil,C1=CNC(=O)NC1=O,chloroform,C(Cl)(Cl)Cl,-14.28,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,51.772,40.908,17.338,28.257,0.0,10.573,18.337,0.0,26.523,36.135,7.699,0.0,50.978,0.0,0.0,32.65,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.231
5-fluorouracil,C1=C(C(=O)NC(=O)N1)F,chloroform,C(Cl)(Cl)Cl,-14.31,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,38.98,37.145,8.622,23.346,0.0,10.549,18.378,0.0,26.433,36.058,7.691,0.0,50.245,0.0,0.0,32.335,0.0,0.0,0.0,23.808,0.0,0.0,0.0,16.468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.727
5-bromouracil,C1=C(C(=O)NC(=O)N1)Br,chloroform,C(Cl)(Cl)Cl,-15.03,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,38.387,35.071,8.263,20.871,0.0,10.529,18.328,0.0,26.227,35.96,7.676,0.0,49.124,0.0,0.0,31.644,0.0,0.0,0.0,0.0,0.0,43.783,0.0,0.0,0.0,29.056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.894
iodobenzene,C1=CC=C(C=C1)I,chloroform,C(Cl)(Cl)Cl,-6.6,abs,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
acetone,CC(=O)C,chlorohexane,CCCCCCCl,-3.45,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,chlorohexane,CCCCCCCl,-4.1,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,chlorohexane,CCCCCCCl,-4.84,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,chlorohexane,CCCCCCCl,-5.42,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,chlorohexane,CCCCCCCl,-4.98,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
methylacetate,CC(=O)OC,chlorohexane,CCCCCCCl,-3.66,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],chlorohexane,CCCCCCCl,-4.2,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,chlorohexane,CCCCCCCl,-4.25,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,chlorohexane,CCCCCCCl,-4.84,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],chlorohexane,CCCCCCCl,-5.41,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],chlorohexane,CCCCCCCl,-5.37,abs,5.9491,1.4199,0.0,0.1,37.03,0.0,0.020449,0.01,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
n-propane,CCC,cyclohexane,C1CCCCC1,-2.09,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,99.322,22.641,66.901,16.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.963
n-butane,CCCC,cyclohexane,C1CCCCC1,-2.86,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,121.047,25.309,81.503,19.955,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.356
n-pentane,CCCCC,cyclohexane,C1CCCCC1,-3.5,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,142.678,28.033,96.048,23.286,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.711
n-octane,CCCCCCCC,cyclohexane,C1CCCCC1,-5.63,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
cyclohexane,C1CCCCC1,cyclohexane,C1CCCCC1,-4.43,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,143.245,23.821,96.383,29.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.066
benzene,C1=CC=CC=C1,cyclohexane,C1CCCCC1,-4.19,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,cyclohexane,C1CCCCC1,-4.9,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,cyclohexane,C1CCCCC1,-4.97,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
o-xylene,CC1=CC=CC=C1C,cyclohexane,C1CCCCC1,-5.54,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,cyclohexane,C1CCCCC1,-5.52,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
naphthalene,C1=CC=C2C=CC=CC2=C1,cyclohexane,C1CCCCC1,-7.17,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
methanol,CO,cyclohexane,C1CCCCC1,-1.29,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,cyclohexane,C1CCCCC1,-2.42,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,cyclohexane,C1CCCCC1,-2.73,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
isopropanol,CC(C)O,cyclohexane,C1CCCCC1,-2.37,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
1-butanol,CCCCO,cyclohexane,C1CCCCC1,-3.52,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
t-butanol,CC(C)(C)O,cyclohexane,C1CCCCC1,-2.93,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,114.734,21.73,69.575,13.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.936,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.4
1-pentanol,CCCCCO,cyclohexane,C1CCCCC1,-3.61,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,cyclohexane,C1CCCCC1,-5.57,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,cyclohexane,C1CCCCC1,-5.31,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,cyclohexane,C1CCCCC1,-6.02,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,cyclohexane,C1CCCCC1,-5.2,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,cyclohexane,C1CCCCC1,-5.89,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,cyclohexane,C1CCCCC1,-6.02,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,cyclohexane,C1CCCCC1,-4.17,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
diethylether,CCOCC,cyclohexane,C1CCCCC1,-3.03,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,115.628,27.976,77.884,17.249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.554,0.0,0.0,0.088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.159
anisole,COC1=CC=CC=C1,cyclohexane,C1CCCCC1,-5.38,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
benzaldehyde,C1=CC=C(C=C1)C=O,cyclohexane,C1CCCCC1,-5.71,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetone,CC(=O)C,cyclohexane,C1CCCCC1,-2.67,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,cyclohexane,C1CCCCC1,-3.48,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,cyclohexane,C1CCCCC1,-4.19,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
3-pentanone,CCC(=O)CC,cyclohexane,C1CCCCC1,-4.3,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,119.981,31.638,80.826,28.323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.886,0.0,0.0,12.762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.504
2-hexanone,CCCCC(=O)C,cyclohexane,C1CCCCC1,-4.77,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,cyclohexane,C1CCCCC1,-4.42,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,cyclohexane,C1CCCCC1,-5.47,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
acetophenone,CC(=O)C1=CC=CC=C1,cyclohexane,C1CCCCC1,-6.29,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,cyclohexane,C1CCCCC1,-1.73,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,cyclohexane,C1CCCCC1,-3.78,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
methylacetate,CC(=O)OC,cyclohexane,C1CCCCC1,-3.06,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],cyclohexane,C1CCCCC1,-3.71,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,cyclohexane,C1CCCCC1,-3.56,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,cyclohexane,C1CCCCC1,-4.36,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],cyclohexane,C1CCCCC1,-5.04,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],cyclohexane,C1CCCCC1,-4.94,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,cyclohexane,C1CCCCC1,-5.75,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,cyclohexane,C1CCCCC1,-5.71,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,cyclohexane,C1CCCCC1,-2.04,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
trimethylamine,CN(C)C,cyclohexane,C1CCCCC1,-2.63,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
diethylamine,CCNCC,cyclohexane,C1CCCCC1,-3.61,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pyridine,C1=CC=NC=C1,cyclohexane,C1CCCCC1,-4.3,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,cyclohexane,C1CCCCC1,-5.52,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
2-methylpyridine,CC1=CC=CC=N1,cyclohexane,C1CCCCC1,-5.05,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,87.059,60.697,58.819,66.119,0.0,13.07,0.0,0.0,8.805,40.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.826
3-methylpyridine,CC1=CN=CC=C1,cyclohexane,C1CCCCC1,-5.14,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,86.387,59.712,58.331,60.997,0.0,14.271,0.0,0.0,11.34,47.033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.369
4-methylpyridine,CC1=CC=NC=C1,cyclohexane,C1CCCCC1,-5.23,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,86.159,59.714,58.183,60.545,0.0,14.371,0.0,0.0,11.549,47.455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.244
N-methylaniline,CNC1=CC=CC=C1,cyclohexane,C1CCCCC1,-6.33,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,107.197,68.003,64.401,78.808,0.0,6.219,8.312,0.0,6.771,35.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.419
"2,6-dimethylpyridine",CC1=NC(=CC=C1)C,cyclohexane,C1CCCCC1,-5.51,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,109.515,63.96,73.928,71.414,0.0,11.808,0.0,0.0,6.037,35.09,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,185.283
acetonitrile,CC#N,cyclohexane,C1CCCCC1,-1.87,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,38.186,30.572,25.764,19.707,0.0,27.654,0.0,0.0,10.972,5.967,0.0,17.676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.412
benzonitrile,C1=CC=C(C=C1)C#N,cyclohexane,C1CCCCC1,-5.54,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
1-nitropropane,CCC[N+](=O)[O-],cyclohexane,C1CCCCC1,-4.06,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],cyclohexane,C1CCCCC1,-6.62,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
2-methyl-1-nitrobenzene,CC1=CC=CC=C1[N+](=O)[O-],cyclohexane,C1CCCCC1,-6.71,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,79.721,62.033,53.894,80.751,0.0,3.956,0.0,0.0,2.548,4.706,0.0,0.0,45.324,0.0,0.0,0.0,0.0,27.231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.033
1-propanethiol,CCCS,cyclohexane,C1CCCCC1,-3.12,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,96.878,16.362,56.629,12.322,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.908,10.329,0.0,0,0.0,147.148
thioanisole,CSC1=CC=CC=C1,cyclohexane,C1CCCCC1,-5.66,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,93.536,66.551,63.235,77.787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.437,0.645,0.0,0,0.0,187.524
m-hydroxybenzaldehyde,C1=CC(=CC(=C1)O)C=O,cyclohexane,C1CCCCC1,-6.88,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,70.134,66.484,39.182,83.897,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.448,8.618,0.0,20.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.066
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,cyclohexane,C1CCCCC1,-7.19,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
fluorobenzene,C1=CC=C(C=C1)F,cyclohexane,C1CCCCC1,-3.59,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,cyclohexane,C1CCCCC1,-4.08,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,35.344,7.485,23.847,4.645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,107.837,0.0,0.0,0.0,66.567,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,150.666
trichloroethene,C(=C(Cl)Cl)Cl,cyclohexane,C1CCCCC1,-4.29,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,12.099,16.89,8.202,11.69,0.178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.366,0.0,0.0,0.0,73.941,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.354
chlorobenzene,C1=CC=C(C=C1)Cl,cyclohexane,C1CCCCC1,-5.1,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,cyclohexane,C1CCCCC1,-5.89,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
bromobenzene,C1=CC=C(C=C1)Br,cyclohexane,C1CCCCC1,-5.29,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
"2,2,2-trifluoroethanol",C(C(F)(F)F)O,cyclohexane,C1CCCCC1,-1.53,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,38.417,5.447,16.584,3.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.72,9.835,0.0,0.595,0.0,0.0,0.0,68.171,0.0,0.0,0.0,46.987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,128.755
p-bromophenol,C1=CC(=CC=C1O)Br,cyclohexane,C1CCCCC1,-7.14,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
water,O,cyclohexane,C1CCCCC1,-0.39,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
trimethylphosphate,COP(=O)(OC)OC,cyclohexane,C1CCCCC1,-5.67,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,cyclohexane,C1CCCCC1,-7.6,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
methylbenzoate,COC(=O)C1=CC=CC=C1,cyclohexane,C1CCCCC1,-7.01,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
tetrahydropyran,C1CCOCC1,cyclohexane,C1CCCCC1,-4.41,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,120.527,22.399,81.097,21.416,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.907,0.0,0.0,0.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.833
difluorodichloromethane,C(F)(F)(Cl)Cl,cyclohexane,C1CCCCC1,-1.81,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,0.0,1.173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.398,76.561,0.0,0.0,31.426,47.971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,123.131
fluorotrichloromethane,C(F)(Cl)(Cl)Cl,cyclohexane,C1CCCCC1,-2.63,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,0.0,0.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.003,112.08,0.0,0.0,15.181,70.047,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.792
"3,5-dibromo-4-hydroxybenzonitrile",C1=C(C=C(C(=C1Br)O)Br)C#N,cyclohexane,C1CCCCC1,-6.83,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,31.281,60.569,15.366,72.875,0.0,27.673,0.0,0.0,9.488,6.199,0.0,17.568,15.916,6.123,0.0,5.525,0.0,0.0,0.0,0.0,0.0,84.407,0.0,0.0,0.0,55.444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.846
nitromethane,C[N+](=O)[O-],cyclohexane,C1CCCCC1,-2.86,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"N,N-dimethylformamide",CN(C)C=O,cyclohexane,C1CCCCC1,-3.82,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,80.121,33.106,53.926,0.0,0.0,2.587,0.0,0.0,14.552,30.271,1.279,0.0,23.597,0.0,0.0,15.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.411
pyrrole,C1=CNC=C1,cyclohexane,C1CCCCC1,-3.77,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,65.956,52.943,34.884,52.355,0.0,5.919,10.218,0.0,12.851,19.436,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.818
quinoline,C1=CC=C2C(=C1)C=CC=N2,cyclohexane,C1CCCCC1,-7.38,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,87.876,88.431,59.451,113.754,0.0,13.144,0.0,0.0,8.918,41.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,189.452
benzamide,C1=CC=C(C=C1)C(=O)N,cyclohexane,C1CCCCC1,-8.72,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
2-methylaniline,CC1=CC=CC=C1N,cyclohexane,C1CCCCC1,-6.44,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
3-methylaniline,CC1=CC(=CC=C1)N,cyclohexane,C1CCCCC1,-6.47,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,109.552,62.281,56.603,80.375,0.0,10.964,18.027,0.0,2.952,13.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.797
4-methylaniline,CC1=CC=C(C=C1)N,cyclohexane,C1CCCCC1,-6.3,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
iodobenzene,C1=CC=C(C=C1)I,cyclohexane,C1CCCCC1,-6.26,abs,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
n-octane,CCCCCCCC,cyclohexanone,C1CCC(=O)CC1,-4.57,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,cyclohexanone,C1CCC(=O)CC1,-5.05,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,cyclohexanone,C1CCC(=O)CC1,-4.41,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,cyclohexanone,C1CCC(=O)CC1,-4.95,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,cyclohexanone,C1CCC(=O)CC1,-4.42,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,cyclohexanone,C1CCC(=O)CC1,-6.43,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,cyclohexanone,C1CCC(=O)CC1,-7.18,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
nitromethane,C[N+](=O)[O-],cyclohexanone,C1CCC(=O)CC1,-5.09,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
cyclohexanone,C1CCC(=O)CC1,cyclohexanone,C1CCC(=O)CC1,-6.25,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,119.015,26.642,80.126,32.724,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.008,0.0,0.0,16.048,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.665
hydrogenperoxide,OO,cyclohexanone,C1CCC(=O)CC1,-9.11,abs,15.6186,1.4507,0.0,0.56,49.76,0.0,0.0,0.3136,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
toluene,CC1=CC=CC=C1,decalin,C1CCC2CCCCC2C1,-4.37,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
phenol,C1=CC=C(C=C1)O,decalin,C1CCC2CCCCC2C1,-5.38,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
m-cresol,CC1=CC(=CC=C1)O,decalin,C1CCC2CCCCC2C1,-5.11,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,decalin,C1CCC2CCCCC2C1,-5.68,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
anisole,COC1=CC=CC=C1,decalin,C1CCC2CCCCC2C1,-5.0,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
acetophenone,CC(=O)C1=CC=CC=C1,decalin,C1CCC2CCCCC2C1,-6.23,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,decalin,C1CCC2CCCCC2C1,-4.49,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,decalin,C1CCC2CCCCC2C1,-4.42,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
methylacetate,CC(=O)OC,decalin,C1CCC2CCCCC2C1,-2.9,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],decalin,C1CCC2CCCCC2C1,-3.5,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,decalin,C1CCC2CCCCC2C1,-3.47,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,decalin,C1CCC2CCCCC2C1,-4.05,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],decalin,C1CCC2CCCCC2C1,-4.83,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],decalin,C1CCC2CCCCC2C1,-4.71,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,decalin,C1CCC2CCCCC2C1,-5.51,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,decalin,C1CCC2CCCCC2C1,-5.44,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
butylamine,CCCCN,decalin,C1CCC2CCCCC2C1,-3.72,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
aniline,C1=CC=C(C=C1)N,decalin,C1CCC2CCCCC2C1,-5.78,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
N-methylaniline,CNC1=CC=CC=C1,decalin,C1CCC2CCCCC2C1,-6.41,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,107.197,68.003,64.401,78.808,0.0,6.219,8.312,0.0,6.771,35.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.419
benzonitrile,C1=CC=C(C=C1)C#N,decalin,C1CCC2CCCCC2C1,-5.86,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],decalin,C1CCC2CCCCC2C1,-6.36,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
thioanisole,CSC1=CC=CC=C1,decalin,C1CCC2CCCCC2C1,-5.54,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,93.536,66.551,63.235,77.787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.437,0.645,0.0,0,0.0,187.524
fluorobenzene,C1=CC=C(C=C1)F,decalin,C1CCC2CCCCC2C1,-3.44,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
chlorobenzene,C1=CC=C(C=C1)Cl,decalin,C1CCC2CCCCC2C1,-4.61,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
bromobenzene,C1=CC=C(C=C1)Br,decalin,C1CCC2CCCCC2C1,-5.25,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
methylbenzoate,COC(=O)C1=CC=CC=C1,decalin,C1CCC2CCCCC2C1,-6.76,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
iodobenzene,C1=CC=C(C=C1)I,decalin,C1CCC2CCCCC2C1,-5.96,abs,2.196,1.4528,0.0,0.0,43.82,0.0,0.0,0.0,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
n-octane,CCCCCCCC,decane,CCCCCCCCCC,-5.18,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
benzene,C1=CC=CC=C1,decane,CCCCCCCCCC,-3.8,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,decane,CCCCCCCCCC,-4.65,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,decane,CCCCCCCCCC,-5.25,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
methanol,CO,decane,CCCCCCCCCC,-1.29,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,decane,CCCCCCCCCC,-2.44,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,decane,CCCCCCCCCC,-2.76,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,decane,CCCCCCCCCC,-3.77,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,decane,CCCCCCCCCC,-3.92,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,decane,CCCCCCCCCC,-5.5,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,decane,CCCCCCCCCC,-4.97,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
p-cresol,CC1=CC=C(C=C1)O,decane,CCCCCCCCCC,-6.0,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,decane,CCCCCCCCCC,-5.62,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,decane,CCCCCCCCCC,-3.97,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
acetone,CC(=O)C,decane,CCCCCCCCCC,-2.47,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,decane,CCCCCCCCCC,-3.3,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,decane,CCCCCCCCCC,-3.93,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,decane,CCCCCCCCCC,-4.61,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,decane,CCCCCCCCCC,-4.15,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,decane,CCCCCCCCCC,-5.18,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylacetate,CC(=O)OC,decane,CCCCCCCCCC,-2.98,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],decane,CCCCCCCCCC,-3.49,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,decane,CCCCCCCCCC,-3.43,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,decane,CCCCCCCCCC,-4.02,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],decane,CCCCCCCCCC,-4.77,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],decane,CCCCCCCCCC,-4.66,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,decane,CCCCCCCCCC,-5.48,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,decane,CCCCCCCCCC,-5.31,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,decane,CCCCCCCCCC,-1.92,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,decane,CCCCCCCCCC,-2.96,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,decane,CCCCCCCCCC,-3.55,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
fluorobenzene,C1=CC=C(C=C1)F,decane,CCCCCCCCCC,-3.48,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
trichloroethene,C(=C(Cl)Cl)Cl,decane,CCCCCCCCCC,-3.84,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,12.099,16.89,8.202,11.69,0.178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.366,0.0,0.0,0.0,73.941,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.354
chlorobenzene,C1=CC=C(C=C1)Cl,decane,CCCCCCCCCC,-4.93,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
bromobenzene,C1=CC=C(C=C1)Br,decane,CCCCCCCCCC,-5.43,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
acetamide,CC(=O)N,decane,CCCCCCCCCC,-2.85,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,63.737,17.985,24.864,11.153,0.0,10.183,18.852,0.0,3.805,13.311,5.014,0.0,25.349,0.0,0.0,16.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,117.254
nitromethane,C[N+](=O)[O-],decane,CCCCCCCCCC,-2.81,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-decane,CCCCCCCCCC,decane,CCCCCCCCCC,-6.53,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,251.122,41.438,168.938,39.775,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,292.56
4-methylaniline,CC1=CC=C(C=C1)N,decane,CCCCCCCCCC,-6.05,abs,1.9846,1.4102,0.0,0.0,33.64,0.0,0.0,0.0,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
phenol,C1=CC=C(C=C1)O,decanol,CCCCCCCCCCO,-8.58,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
o-cresol,CC1=CC=CC=C1O,decanol,CCCCCCCCCCO,-8.58,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,decanol,CCCCCCCCCCO,-8.01,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,decanol,CCCCCCCCCCO,-8.91,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-decanol,CCCCCCCCCCO,decanol,CCCCCCCCCCO,-9.58,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,251.184,35.975,159.669,35.946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.031,9.837,0.0,0.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,305.19
ethylamine,CCN,decanol,CCCCCCCCCCO,-3.91,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,decanol,CCCCCCCCCCO,-4.59,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,decanol,CCCCCCCCCCO,-5.22,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
2-methoxyethanol,COCCO,decanol,CCCCCCCCCCO,-5.41,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,97.4,18.828,56.778,5.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.503,9.266,0.0,0.696,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,147.731
chlorobenzene,C1=CC=C(C=C1)Cl,decanol,CCCCCCCCCCO,-4.83,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
p-bromophenol,C1=CC(=CC=C1O)Br,decanol,CCCCCCCCCCO,-10.32,abs,7.5305,1.4372,0.37,0.48,41.04,0.0,0.0,0.2304,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
methanol,CO,dibromoethane,CC(Br)Br,-2.38,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,dibromoethane,CC(Br)Br,-2.69,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,dibromoethane,CC(Br)Br,-3.82,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,dibromoethane,CC(Br)Br,-4.65,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,dibromoethane,CC(Br)Br,-5.44,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,dibromoethane,CC(Br)Br,-7.22,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,dibromoethane,CC(Br)Br,-6.08,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
p-cresol,CC1=CC=C(C=C1)O,dibromoethane,CC(Br)Br,-7.52,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,dibromoethane,CC(Br)Br,-6.64,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
p-bromophenol,C1=CC(=CC=C1O)Br,dibromoethane,CC(Br)Br,-9.01,abs,4.9313,1.5387,0.1,0.17,56.93,0.0,0.25,0.0289,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
n-octane,CCCCCCCC,dibutylether,CCCCOCCCC,-5.24,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,dibutylether,CCCCOCCCC,-4.87,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,dibutylether,CCCCOCCCC,-3.51,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,dibutylether,CCCCOCCCC,-4.37,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,dibutylether,CCCCOCCCC,-3.78,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,dibutylether,CCCCOCCCC,-5.21,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,dibutylether,CCCCOCCCC,-6.11,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
diethylamine,CCNCC,dibutylether,CCCCOCCCC,-3.8,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pyridine,C1=CC=NC=C1,dibutylether,CCCCOCCCC,-4.65,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
2-methylpyrazine,CC1=NC=CN=C1,dibutylether,CCCCOCCCC,-5.12,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,74.327,52.449,50.184,38.678,0.0,27.702,0.0,0.0,20.426,89.28,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.478
2-methylpyridine,CC1=CC=CC=N1,dibutylether,CCCCOCCCC,-5.2,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,87.059,60.697,58.819,66.119,0.0,13.07,0.0,0.0,8.805,40.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.826
2-ethylpyrazine,CCC1=NC=CN=C1,dibutylether,CCCCOCCCC,-5.87,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,97.567,54.82,65.833,41.745,0.0,26.231,0.0,0.0,19.752,84.608,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.618
dibutylether,CCCCOCCCC,dibutylether,CCCCOCCCC,-5.76,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,209.782,37.576,141.121,31.014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.189,0.0,0.0,0.342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,258.547
nitromethane,C[N+](=O)[O-],dibutylether,CCCCOCCCC,-3.67,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
hydrogenperoxide,OO,dibutylether,CCCCOCCCC,-5.75,abs,3.0473,1.3992,0.0,0.45,35.98,0.0,0.0,0.2025,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
methanol,CO,dichloroethane,CC(Cl)Cl,-2.53,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,dichloroethane,CC(Cl)Cl,-2.83,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,dichloroethane,CC(Cl)Cl,-3.85,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,dichloroethane,CC(Cl)Cl,-4.92,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,dichloroethane,CC(Cl)Cl,-5.45,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,dichloroethane,CC(Cl)Cl,-7.48,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,dichloroethane,CC(Cl)Cl,-6.02,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,dichloroethane,CC(Cl)Cl,-7.73,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,dichloroethane,CC(Cl)Cl,-6.91,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,dichloroethane,CC(Cl)Cl,-7.75,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,dichloroethane,CC(Cl)Cl,-6.79,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
benzaldehyde,C1=CC=C(C=C1)C=O,dichloroethane,CC(Cl)Cl,-7.23,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetophenone,CC(=O)C1=CC=CC=C1,dichloroethane,CC(Cl)Cl,-7.83,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,dichloroethane,CC(Cl)Cl,-4.89,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,dichloroethane,CC(Cl)Cl,-5.12,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,dichloroethane,CC(Cl)Cl,-5.83,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,dichloroethane,CC(Cl)Cl,-6.47,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,dichloroethane,CC(Cl)Cl,-7.33,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,dichloroethane,CC(Cl)Cl,-4.55,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],dichloroethane,CC(Cl)Cl,-4.87,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,dichloroethane,CC(Cl)Cl,-4.93,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,dichloroethane,CC(Cl)Cl,-5.4,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],dichloroethane,CC(Cl)Cl,-5.97,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],dichloroethane,CC(Cl)Cl,-5.93,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,dichloroethane,CC(Cl)Cl,-6.57,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,dichloroethane,CC(Cl)Cl,-6.64,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,dichloroethane,CC(Cl)Cl,-3.19,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,dichloroethane,CC(Cl)Cl,-4.04,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,dichloroethane,CC(Cl)Cl,-4.34,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
diethylamine,CCNCC,dichloroethane,CC(Cl)Cl,-4.0,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pyridine,C1=CC=NC=C1,dichloroethane,CC(Cl)Cl,-5.53,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,dichloroethane,CC(Cl)Cl,-7.39,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
m-hydroxybenzaldehyde,C1=CC(=CC(=C1)O)C=O,dichloroethane,CC(Cl)Cl,-10.11,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,70.134,66.484,39.182,83.897,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.448,8.618,0.0,20.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.066
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,dichloroethane,CC(Cl)Cl,-10.7,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
p-bromophenol,C1=CC(=CC=C1O)Br,dichloroethane,CC(Cl)Cl,-9.1,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
trimethylphosphate,COP(=O)(OC)OC,dichloroethane,CC(Cl)Cl,-8.55,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,dichloroethane,CC(Cl)Cl,-9.59,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
dichloroethane,CC(Cl)Cl,dichloroethane,CC(Cl)Cl,-4.69,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,48.629,8.484,32.844,5.268,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.741,0.0,0.0,0.0,48.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.853
benzamide,C1=CC=C(C=C1)C(=O)N,dichloroethane,CC(Cl)Cl,-10.9,abs,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
n-octane,CCCCCCCC,diethylether,CCOCC,-5.62,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
benzene,C1=CC=CC=C1,diethylether,CCOCC,-4.21,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,diethylether,CCOCC,-5.23,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,diethylether,CCOCC,-5.45,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
o-xylene,CC1=CC=CC=C1C,diethylether,CCOCC,-5.58,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,diethylether,CCOCC,-5.56,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
naphthalene,C1=CC=C2C=CC=CC2=C1,diethylether,CCOCC,-7.25,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
methanol,CO,diethylether,CCOCC,-3.61,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,diethylether,CCOCC,-4.41,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,2-ethanediol",C(CO)O,diethylether,CCOCC,-6.2,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,73.853,10.474,33.926,6.484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.734,16.718,0.0,0.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,120.061
1-propanol,CCCO,diethylether,CCOCC,-4.9,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
isopropanol,CC(C)O,diethylether,CCOCC,-4.44,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
1-butanol,CCCCO,diethylether,CCOCC,-5.69,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
t-butanol,CC(C)(C)O,diethylether,CCOCC,-4.8,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,114.734,21.73,69.575,13.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.936,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.4
cyclopentanol,C1CCC(C1)O,diethylether,CCOCC,-6.5,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,118.931,20.928,73.802,25.403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.877,6.732,0.0,0.002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.735
1-pentanol,CCCCCO,diethylether,CCOCC,-6.11,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,diethylether,CCOCC,-8.75,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,diethylether,CCOCC,-6.82,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
m-cresol,CC1=CC(=CC=C1)O,diethylether,CCOCC,-7.95,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
1-heptanol,CCCCCCCO,diethylether,CCOCC,-7.51,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,diethylether,CCOCC,-4.67,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
diethylether,CCOCC,diethylether,CCOCC,-3.39,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,115.628,27.976,77.884,17.249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.554,0.0,0.0,0.088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.159
anisole,COC1=CC=CC=C1,diethylether,CCOCC,-5.71,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
acetaldehyde,CC=O,diethylether,CCOCC,-2.85,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,51.137,23.229,34.381,14.542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.05,0.0,0.0,16.902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,100.417
propanal,CCC=O,diethylether,CCOCC,-3.85,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,75.106,25.462,50.508,18.63,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.721,0.0,0.0,15.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.289
benzaldehyde,C1=CC=C(C=C1)C=O,diethylether,CCOCC,-6.08,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
2-butanone,CCC(=O)C,diethylether,CCOCC,-4.09,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
acetophenone,CC(=O)C1=CC=CC=C1,diethylether,CCOCC,-6.79,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,diethylether,CCOCC,-6.26,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,diethylether,CCOCC,-6.75,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,diethylether,CCOCC,-7.32,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,diethylether,CCOCC,-7.87,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,diethylether,CCOCC,-8.85,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
ethylamine,CCN,diethylether,CCOCC,-2.89,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,diethylether,CCOCC,-2.63,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
propylamine,CCCN,diethylether,CCOCC,-3.65,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,diethylether,CCOCC,-2.78,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
butylamine,CCCCN,diethylether,CCOCC,-4.24,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
diethylamine,CCNCC,diethylether,CCOCC,-3.83,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
dipropylamine,CCCNCCC,diethylether,CCOCC,-4.96,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,167.771,31.177,105.439,23.011,0.0,7.438,7.779,0.0,2.828,59.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.386
pyridine,C1=CC=NC=C1,diethylether,CCOCC,-4.81,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,diethylether,CCOCC,-6.51,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
acetonitrile,CC#N,diethylether,CCOCC,-3.59,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,38.186,30.572,25.764,19.707,0.0,27.654,0.0,0.0,10.972,5.967,0.0,17.676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.412
benzonitrile,C1=CC=C(C=C1)C#N,diethylether,CCOCC,-6.36,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],diethylether,CCOCC,-6.85,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
2-methyl-1-nitrobenzene,CC1=CC=CC=C1[N+](=O)[O-],diethylether,CCOCC,-7.21,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,79.721,62.033,53.894,80.751,0.0,3.956,0.0,0.0,2.548,4.706,0.0,0.0,45.324,0.0,0.0,0.0,0.0,27.231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.033
2-methoxyethanol,COCCO,diethylether,CCOCC,-5.12,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,97.4,18.828,56.778,5.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.503,9.266,0.0,0.696,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,147.731
m-hydroxybenzaldehyde,C1=CC(=CC(=C1)O)C=O,diethylether,CCOCC,-11.36,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,70.134,66.484,39.182,83.897,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.448,8.618,0.0,20.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.066
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,diethylether,CCOCC,-12.07,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
chlorobenzene,C1=CC=C(C=C1)Cl,diethylether,CCOCC,-5.42,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,diethylether,CCOCC,-6.18,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
bromobenzene,C1=CC=C(C=C1)Br,diethylether,CCOCC,-5.99,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
ammonia,N,diethylether,CCOCC,-1.41,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
water,O,diethylether,CCOCC,-3.85,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
piperidine,C1CCNCC1,diethylether,CCOCC,-4.82,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,133.657,20.973,81.093,20.363,0.0,7.324,9.149,0.0,3.636,58.405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.954
methylamine,CN,diethylether,CCOCC,-2.32,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
hydrazine,NN,diethylether,CCOCC,-3.08,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,57.193,0.0,0.0,0.0,0.0,26.253,39.988,26.461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,83.445
acetamide,CC(=O)N,diethylether,CCOCC,-6.16,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,63.737,17.985,24.864,11.153,0.0,10.183,18.852,0.0,3.805,13.311,5.014,0.0,25.349,0.0,0.0,16.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,117.254
1-octanol,CCCCCCCCO,diethylether,CCOCC,-7.25,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,206.253,30.757,130.204,29.489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.057,0.0,0.031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,256.024
nitromethane,C[N+](=O)[O-],diethylether,CCOCC,-4.19,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"N,N-dimethylformamide",CN(C)C=O,diethylether,CCOCC,-5.31,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,80.121,33.106,53.926,0.0,0.0,2.587,0.0,0.0,14.552,30.271,1.279,0.0,23.597,0.0,0.0,15.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.411
urea,C(=O)(N)N,diethylether,CCOCC,-9.11,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,53.761,9.436,0.0,0.0,0.0,21.272,37.678,0.0,17.138,30.45,10.386,0.0,25.348,0.0,0.0,16.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,109.818
benzamide,C1=CC=C(C=C1)C(=O)N,diethylether,CCOCC,-10.6,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
hydrogenperoxide,OO,diethylether,CCOCC,-7.03,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
formamide,C(=O)N,diethylether,CCOCC,-5.97,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,41.612,14.495,8.719,0.0,0.0,10.288,20.055,0.0,6.749,14.885,5.094,0.0,26.3,0.0,0.0,16.873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,92.695
uracil,C1=CNC(=O)NC1=O,diethylether,CCOCC,-15.03,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,51.772,40.908,17.338,28.257,0.0,10.573,18.337,0.0,26.523,36.135,7.699,0.0,50.978,0.0,0.0,32.65,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.231
5-fluorouracil,C1=C(C(=O)NC(=O)N1)F,diethylether,CCOCC,-15.56,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,38.98,37.145,8.622,23.346,0.0,10.549,18.378,0.0,26.433,36.058,7.691,0.0,50.245,0.0,0.0,32.335,0.0,0.0,0.0,23.808,0.0,0.0,0.0,16.468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.727
5-bromouracil,C1=C(C(=O)NC(=O)N1)Br,diethylether,CCOCC,-17.01,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,38.387,35.071,8.263,20.871,0.0,10.529,18.328,0.0,26.227,35.96,7.676,0.0,49.124,0.0,0.0,31.644,0.0,0.0,0.0,0.0,0.0,43.783,0.0,0.0,0.0,29.056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.894
iodobenzene,C1=CC=C(C=C1)I,diethylether,CCOCC,-6.64,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
iodomethane,CI,diethylether,CCOCC,-3.51,abs,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,37.624,11.357,25.458,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.273,0.0,0.0,0.0,37.367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.254
n-octane,CCCCCCCC,diisopropylether,CC(C)OC(C)C,-5.38,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,diisopropylether,CC(C)OC(C)C,-4.91,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
naphthalene,C1=CC=C2C=CC=CC2=C1,diisopropylether,CC(C)OC(C)C,-7.24,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
ethanol,CCO,diisopropylether,CC(C)OC(C)C,-3.9,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
phenol,C1=CC=C(C=C1)O,diisopropylether,CC(C)OC(C)C,-8.35,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
"1,4-dioxane",C1COCCO1,diisopropylether,CC(C)OC(C)C,-4.42,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
formaldehyde,C=O,diisopropylether,CC(C)OC(C)C,-1.04,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
2-butanone,CCC(=O)C,diisopropylether,CC(C)OC(C)C,-3.96,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
aceticacid,CC(=O)O,diisopropylether,CC(C)OC(C)C,-5.73,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,diisopropylether,CC(C)OC(C)C,-6.37,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,diisopropylether,CC(C)OC(C)C,-6.85,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,diisopropylether,CC(C)OC(C)C,-7.59,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,diisopropylether,CC(C)OC(C)C,-8.23,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
trimethylamine,CN(C)C,diisopropylether,CC(C)OC(C)C,-2.74,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
diethylamine,CCNCC,diisopropylether,CC(C)OC(C)C,-3.78,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pyridine,C1=CC=NC=C1,diisopropylether,CC(C)OC(C)C,-4.88,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,diisopropylether,CC(C)OC(C)C,-6.67,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,diisopropylether,CC(C)OC(C)C,-11.63,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
water,O,diisopropylether,CC(C)OC(C)C,-3.58,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
nitromethane,C[N+](=O)[O-],diisopropylether,CC(C)OC(C)C,-3.9,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
hydrogenperoxide,OO,diisopropylether,CC(C)OC(C)C,-6.72,abs,3.38,1.3679,0.0,0.41,24.86,0.0,0.0,0.1681,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
n-octane,CCCCCCCC,dimethylacetamide,CC(=O)N(C)C,-3.94,abs,37.7807,1.438,0.0,0.78,47.62,0.0,0.0,0.6084,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,dimethylacetamide,CC(=O)N(C)C,-4.94,abs,37.7807,1.438,0.0,0.78,47.62,0.0,0.0,0.6084,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,dimethylacetamide,CC(=O)N(C)C,-5.4,abs,37.7807,1.438,0.0,0.78,47.62,0.0,0.0,0.6084,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,dimethylacetamide,CC(=O)N(C)C,-5.01,abs,37.7807,1.438,0.0,0.78,47.62,0.0,0.0,0.6084,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,dimethylacetamide,CC(=O)N(C)C,-4.52,abs,37.7807,1.438,0.0,0.78,47.62,0.0,0.0,0.6084,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],dimethylacetamide,CC(=O)N(C)C,-5.62,abs,37.7807,1.438,0.0,0.78,47.62,0.0,0.0,0.6084,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"N,N-dimethylacetamide",CC(=O)N(C)C,dimethylacetamide,CC(=O)N(C)C,-6.77,abs,37.7807,1.438,0.0,0.78,47.62,0.0,0.0,0.6084,100.209,35.161,67.541,10.114,0.0,2.684,0.0,0.0,11.512,30.729,1.316,0.0,21.985,0.0,0.0,13.778,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.038
n-octane,CCCCCCCC,dimethylformamide,CN(C)C=O,-3.77,abs,37.219,1.4305,0.0,0.74,49.56,0.0,0.0,0.5476,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,dimethylformamide,CN(C)C=O,-4.88,abs,37.219,1.4305,0.0,0.74,49.56,0.0,0.0,0.5476,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,dimethylformamide,CN(C)C=O,-5.23,abs,37.219,1.4305,0.0,0.74,49.56,0.0,0.0,0.5476,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,dimethylformamide,CN(C)C=O,-5.03,abs,37.219,1.4305,0.0,0.74,49.56,0.0,0.0,0.5476,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,dimethylformamide,CN(C)C=O,-4.56,abs,37.219,1.4305,0.0,0.74,49.56,0.0,0.0,0.5476,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],dimethylformamide,CN(C)C=O,-5.66,abs,37.219,1.4305,0.0,0.74,49.56,0.0,0.0,0.5476,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"N,N-dimethylformamide",CN(C)C=O,dimethylformamide,CN(C)C=O,-6.47,abs,37.219,1.4305,0.0,0.74,49.56,0.0,0.0,0.5476,80.121,33.106,53.926,0.0,0.0,2.587,0.0,0.0,14.552,30.271,1.279,0.0,23.597,0.0,0.0,15.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.411
n-octane,CCCCCCCC,dimethylpyridine,CC1=C(N=CC=C1)C,-4.88,abs,7.1735,1.4953,0.0,0.63,44.64,0.390625,0.0,0.3969,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,dimethylpyridine,CC1=C(N=CC=C1)C,-5.03,abs,7.1735,1.4953,0.0,0.63,44.64,0.390625,0.0,0.3969,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,dimethylpyridine,CC1=C(N=CC=C1)C,-4.87,abs,7.1735,1.4953,0.0,0.63,44.64,0.390625,0.0,0.3969,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,dimethylpyridine,CC1=C(N=CC=C1)C,-4.9,abs,7.1735,1.4953,0.0,0.63,44.64,0.390625,0.0,0.3969,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,dimethylpyridine,CC1=C(N=CC=C1)C,-4.34,abs,7.1735,1.4953,0.0,0.63,44.64,0.390625,0.0,0.3969,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
"2,6-dimethylpyridine",CC1=NC(=CC=C1)C,dimethylpyridine,CC1=C(N=CC=C1)C,-6.04,abs,7.1735,1.4953,0.0,0.63,44.64,0.390625,0.0,0.3969,109.515,63.96,73.928,71.414,0.0,11.808,0.0,0.0,6.037,35.09,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,185.283
n-octane,CCCCCCCC,dimethylsulfoxide,CS(=O)C,-2.84,abs,46.826,1.417,0.0,0.88,61.78,0.0,0.0,0.7744,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,dimethylsulfoxide,CS(=O)C,-4.42,abs,46.826,1.417,0.0,0.88,61.78,0.0,0.0,0.7744,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,dimethylsulfoxide,CS(=O)C,-5.25,abs,46.826,1.417,0.0,0.88,61.78,0.0,0.0,0.7744,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,dimethylsulfoxide,CS(=O)C,-4.9,abs,46.826,1.417,0.0,0.88,61.78,0.0,0.0,0.7744,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,dimethylsulfoxide,CS(=O)C,-4.23,abs,46.826,1.417,0.0,0.88,61.78,0.0,0.0,0.7744,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
dimethylsulfoxide,CS(=O)C,dimethylsulfoxide,CS(=O)C,-7.63,abs,46.826,1.417,0.0,0.88,61.78,0.0,0.0,0.7744,71.591,18.445,48.29,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.31,0.817,14.375,0,0.0,132.751
nitromethane,C[N+](=O)[O-],dimethylsulfoxide,CS(=O)C,-5.66,abs,46.826,1.417,0.0,0.88,61.78,0.0,0.0,0.7744,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
ethanol,CCO,dodecane,CCCCCCCCCCCC,-2.06,abs,2.006,1.4216,0.0,0.0,35.85,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,dodecane,CCCCCCCCCCCC,-2.74,abs,2.006,1.4216,0.0,0.0,35.85,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,dodecane,CCCCCCCCCCCC,-3.47,abs,2.006,1.4216,0.0,0.0,35.85,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,dodecane,CCCCCCCCCCCC,-4.09,abs,2.006,1.4216,0.0,0.0,35.85,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
1-hexanol,CCCCCCO,dodecane,CCCCCCCCCCCC,-4.28,abs,2.006,1.4216,0.0,0.0,35.85,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
1-heptanol,CCCCCCCO,dodecane,CCCCCCCCCCCC,-5.41,abs,2.006,1.4216,0.0,0.0,35.85,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
acetophenone,CC(=O)C1=CC=CC=C1,dodecane,CCCCCCCCCCCC,-6.11,abs,2.006,1.4216,0.0,0.0,35.85,0.0,0.0,0.0,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
n-dodecane,CCCCCCCCCCCC,dodecane,CCCCCCCCCCCC,-7.83,abs,2.006,1.4216,0.0,0.0,35.85,0.0,0.0,0.0,294.491,46.812,198.091,46.379,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,341.304
n-octane,CCCCCCCC,ethanol,CCO,-4.23,abs,24.852,1.3611,0.37,0.48,31.62,0.0,0.0,0.2304,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,ethanol,CCO,-4.57,abs,24.852,1.3611,0.37,0.48,31.62,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,ethanol,CCO,-5.04,abs,24.852,1.3611,0.37,0.48,31.62,0.0,0.0,0.2304,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,ethanol,CCO,-4.68,abs,24.852,1.3611,0.37,0.48,31.62,0.0,0.0,0.2304,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,ethanol,CCO,-4.32,abs,24.852,1.3611,0.37,0.48,31.62,0.0,0.0,0.2304,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
chlorobenzene,C1=CC=C(C=C1)Cl,ethanol,CCO,-3.3,abs,24.852,1.3611,0.37,0.48,31.62,0.0,0.0,0.2304,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
nitromethane,C[N+](=O)[O-],ethanol,CCO,-4.34,abs,24.852,1.3611,0.37,0.48,31.62,0.0,0.0,0.2304,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
g-butyrolactone,C1CC(=O)OC1,ethanol,CCO,-4.58,abs,24.852,1.3611,0.37,0.48,31.62,0.0,0.0,0.2304,76.215,24.755,51.393,21.694,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.773,0.0,0.0,21.267,8.181,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.743
n-octane,CCCCCCCC,ethoxybenzene,CCOC1=CC=CC=C1,-4.75,abs,4.1797,1.5076,0.0,0.32,46.65,0.444889,0.0,0.1024,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,ethoxybenzene,CCOC1=CC=CC=C1,-4.99,abs,4.1797,1.5076,0.0,0.32,46.65,0.444889,0.0,0.1024,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,ethoxybenzene,CCOC1=CC=CC=C1,-3.45,abs,4.1797,1.5076,0.0,0.32,46.65,0.444889,0.0,0.1024,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,ethoxybenzene,CCOC1=CC=CC=C1,-4.87,abs,4.1797,1.5076,0.0,0.32,46.65,0.444889,0.0,0.1024,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,ethoxybenzene,CCOC1=CC=CC=C1,-4.28,abs,4.1797,1.5076,0.0,0.32,46.65,0.444889,0.0,0.1024,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],ethoxybenzene,CCOC1=CC=CC=C1,-4.45,abs,4.1797,1.5076,0.0,0.32,46.65,0.444889,0.0,0.1024,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,ethylacetate,CCOC(=O)C,-4.72,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,ethylacetate,CCOC(=O)C,-5.05,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
methanol,CO,ethylacetate,CCOC(=O)C,-3.37,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,ethylacetate,CCOC(=O)C,-4.24,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,2-ethanediol",C(CO)O,ethylacetate,CCOC(=O)C,-6.82,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,73.853,10.474,33.926,6.484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.734,16.718,0.0,0.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,120.061
1-propanol,CCCO,ethylacetate,CCOC(=O)C,-4.9,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,ethylacetate,CCOC(=O)C,-5.77,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,ethylacetate,CCOC(=O)C,-6.13,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,ethylacetate,CCOC(=O)C,-8.7,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,ethylacetate,CCOC(=O)C,-6.92,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
1-heptanol,CCCCCCCO,ethylacetate,CCOC(=O)C,-7.56,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,ethylacetate,CCOC(=O)C,-5.03,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
aceticacid,CC(=O)O,ethylacetate,CCOC(=O)C,-6.46,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,ethylacetate,CCOC(=O)C,-6.95,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,ethylacetate,CCOC(=O)C,-7.34,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
ethylacetate,CCOC(=O)C,ethylacetate,CCOC(=O)C,-4.46,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
water,O,ethylacetate,CCOC(=O)C,-4.26,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
1-octanol,CCCCCCCCO,ethylacetate,CCOC(=O)C,-8.41,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,206.253,30.757,130.204,29.489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.057,0.0,0.031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,256.024
nitromethane,C[N+](=O)[O-],ethylacetate,CCOC(=O)C,-5.06,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
4-methylaniline,CC1=CC=C(C=C1)N,ethylacetate,CCOC(=O)C,-7.63,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
hydrogenperoxide,OO,ethylacetate,CCOC(=O)C,-7.6,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
uracil,C1=CNC(=O)NC1=O,ethylacetate,CCOC(=O)C,-15.43,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,51.772,40.908,17.338,28.257,0.0,10.573,18.337,0.0,26.523,36.135,7.699,0.0,50.978,0.0,0.0,32.65,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.231
5-fluorouracil,C1=C(C(=O)NC(=O)N1)F,ethylacetate,CCOC(=O)C,-16.1,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,38.98,37.145,8.622,23.346,0.0,10.549,18.378,0.0,26.433,36.058,7.691,0.0,50.245,0.0,0.0,32.335,0.0,0.0,0.0,23.808,0.0,0.0,0.0,16.468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.727
5-bromouracil,C1=C(C(=O)NC(=O)N1)Br,ethylacetate,CCOC(=O)C,-17.93,abs,5.9867,1.3723,0.0,0.45,33.67,0.0,0.0,0.2025,38.387,35.071,8.263,20.871,0.0,10.529,18.328,0.0,26.227,35.96,7.676,0.0,49.124,0.0,0.0,31.644,0.0,0.0,0.0,0.0,0.0,43.783,0.0,0.0,0.0,29.056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.894
ethylbenzene,CCC1=CC=CC=C1,ethylbenzene,CCC1=CC=CC=C1,-5.67,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
methanol,CO,ethylbenzene,CCC1=CC=CC=C1,-1.43,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,ethylbenzene,CCC1=CC=CC=C1,-2.49,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,ethylbenzene,CCC1=CC=CC=C1,-3.71,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,ethylbenzene,CCC1=CC=CC=C1,-3.77,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,ethylbenzene,CCC1=CC=CC=C1,-4.72,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,ethylbenzene,CCC1=CC=CC=C1,-6.82,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,ethylbenzene,CCC1=CC=CC=C1,-5.68,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,ethylbenzene,CCC1=CC=CC=C1,-7.25,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
1-heptanol,CCCCCCCO,ethylbenzene,CCC1=CC=CC=C1,-6.7,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
acetone,CC(=O)C,ethylbenzene,CCC1=CC=CC=C1,-3.41,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,ethylbenzene,CCC1=CC=CC=C1,-4.12,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,ethylbenzene,CCC1=CC=CC=C1,-4.85,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,ethylbenzene,CCC1=CC=CC=C1,-5.49,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,ethylbenzene,CCC1=CC=CC=C1,-4.92,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,ethylbenzene,CCC1=CC=CC=C1,-6.1,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylacetate,CC(=O)OC,ethylbenzene,CCC1=CC=CC=C1,-3.74,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],ethylbenzene,CCC1=CC=CC=C1,-4.29,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,ethylbenzene,CCC1=CC=CC=C1,-4.31,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,ethylbenzene,CCC1=CC=CC=C1,-4.95,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],ethylbenzene,CCC1=CC=CC=C1,-5.56,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],ethylbenzene,CCC1=CC=CC=C1,-5.48,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
pentylacetate,CCCCCOC(=O)C,ethylbenzene,CCC1=CC=CC=C1,-6.2,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,ethylbenzene,CCC1=CC=CC=C1,-2.59,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,ethylbenzene,CCC1=CC=CC=C1,-3.44,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,ethylbenzene,CCC1=CC=CC=C1,-2.64,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
butylamine,CCCCN,ethylbenzene,CCC1=CC=CC=C1,-4.43,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
p-bromophenol,C1=CC(=CC=C1O)Br,ethylbenzene,CCC1=CC=CC=C1,-8.54,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
water,O,ethylbenzene,CCC1=CC=CC=C1,-1.51,abs,2.4339,1.4959,0.0,0.15,41.38,0.5625,0.0,0.0225,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
n-octane,CCCCCCCC,fluorobenzene,C1=CC=C(C=C1)F,-4.99,abs,5.42,1.4684,0.0,0.1,38.37,0.734449,0.020449,0.01,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,fluorobenzene,C1=CC=C(C=C1)F,-5.27,abs,5.42,1.4684,0.0,0.1,38.37,0.734449,0.020449,0.01,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,fluorobenzene,C1=CC=C(C=C1)F,-3.45,abs,5.42,1.4684,0.0,0.1,38.37,0.734449,0.020449,0.01,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,fluorobenzene,C1=CC=C(C=C1)F,-5.18,abs,5.42,1.4684,0.0,0.1,38.37,0.734449,0.020449,0.01,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,fluorobenzene,C1=CC=C(C=C1)F,-4.6,abs,5.42,1.4684,0.0,0.1,38.37,0.734449,0.020449,0.01,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
fluorobenzene,C1=CC=C(C=C1)F,fluorobenzene,C1=CC=C(C=C1)F,-4.6,abs,5.42,1.4684,0.0,0.1,38.37,0.734449,0.020449,0.01,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
nitromethane,C[N+](=O)[O-],fluorobenzene,C1=CC=C(C=C1)F,-4.62,abs,5.42,1.4684,0.0,0.1,38.37,0.734449,0.020449,0.01,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
methylacetate,CC(=O)OC,fluoroctane,CCCCCCCCF,-3.59,abs,3.89,1.3935,0.0,0.1,33.92,0.0,0.012321,0.01,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],fluoroctane,CCCCCCCCF,-4.09,abs,3.89,1.3935,0.0,0.1,33.92,0.0,0.012321,0.01,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,fluoroctane,CCCCCCCCF,-4.16,abs,3.89,1.3935,0.0,0.1,33.92,0.0,0.012321,0.01,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,fluoroctane,CCCCCCCCF,-4.65,abs,3.89,1.3935,0.0,0.1,33.92,0.0,0.012321,0.01,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],fluoroctane,CCCCCCCCF,-5.33,abs,3.89,1.3935,0.0,0.1,33.92,0.0,0.012321,0.01,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],fluoroctane,CCCCCCCCF,-5.22,abs,3.89,1.3935,0.0,0.1,33.92,0.0,0.012321,0.01,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
n-heptane,CCCCCCC,heptane,CCCCCCC,-4.65,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,186.066,33.38,125.206,29.873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.446
benzene,C1=CC=CC=C1,heptane,CCCCCCC,-4.0,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,heptane,CCCCCCC,-4.78,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
o-xylene,CC1=CC=CC=C1C,heptane,CCCCCCC,-5.52,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,heptane,CCCCCCC,-5.67,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
p-xylene,CC1=CC=C(C=C1)C,heptane,CCCCCCC,-5.52,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,119.822,70.392,80.854,87.894,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.215
naphthalene,C1=CC=C2C=CC=CC2=C1,heptane,CCCCCCC,-7.02,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
anthracene,C1=CC=C2C=C3C=CC=CC3=CC2=C1,heptane,CCCCCCC,-10.0,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,119.955,126.748,81.154,183.971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,246.703
methanol,CO,heptane,CCCCCCC,-1.29,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,heptane,CCCCCCC,-2.15,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,heptane,CCCCCCC,-3.01,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,heptane,CCCCCCC,-3.66,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,heptane,CCCCCCC,-4.09,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,heptane,CCCCCCC,-5.32,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,heptane,CCCCCCC,-4.89,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,heptane,CCCCCCC,-6.01,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,heptane,CCCCCCC,-5.01,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,heptane,CCCCCCC,-5.77,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,heptane,CCCCCCC,-5.6,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
anisole,COC1=CC=CC=C1,heptane,CCCCCCC,-5.35,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
benzaldehyde,C1=CC=C(C=C1)C=O,heptane,CCCCCCC,-5.5,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetone,CC(=O)C,heptane,CCCCCCC,-2.61,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,heptane,CCCCCCC,-3.36,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,heptane,CCCCCCC,-4.07,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,heptane,CCCCCCC,-4.55,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,heptane,CCCCCCC,-4.3,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,heptane,CCCCCCC,-5.22,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
acetophenone,CC(=O)C1=CC=CC=C1,heptane,CCCCCCC,-6.14,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,heptane,CCCCCCC,-4.06,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,heptane,CCCCCCC,-5.05,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,heptane,CCCCCCC,-5.23,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,heptane,CCCCCCC,-6.54,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,heptane,CCCCCCC,-2.97,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],heptane,CCCCCCC,-3.63,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,heptane,CCCCCCC,-3.5,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,heptane,CCCCCCC,-4.09,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],heptane,CCCCCCC,-4.92,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],heptane,CCCCCCC,-4.83,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,heptane,CCCCCCC,-5.63,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,heptane,CCCCCCC,-5.42,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,heptane,CCCCCCC,-2.09,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,heptane,CCCCCCC,-3.03,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,heptane,CCCCCCC,-3.55,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
pyridine,C1=CC=NC=C1,heptane,CCCCCCC,-4.28,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,heptane,CCCCCCC,-5.38,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
acetonitrile,CC#N,heptane,CCCCCCC,-2.06,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,38.186,30.572,25.764,19.707,0.0,27.654,0.0,0.0,10.972,5.967,0.0,17.676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.412
benzonitrile,C1=CC=C(C=C1)C#N,heptane,CCCCCCC,-5.33,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],heptane,CCCCCCC,-6.14,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
fluorobenzene,C1=CC=C(C=C1)F,heptane,CCCCCCC,-4.13,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
chlorobenzene,C1=CC=C(C=C1)Cl,heptane,CCCCCCC,-5.15,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,2-dichlorobenzene",C1=CC=C(C(=C1)Cl)Cl,heptane,CCCCCCC,-6.01,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,49.843,54.399,33.75,73.044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.109,0.0,0.0,0.0,46.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.351
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,heptane,CCCCCCC,-5.81,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
bromobenzene,C1=CC=C(C=C1)Br,heptane,CCCCCCC,-5.72,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
p-dibromobenzene,C1=CC(=CC=C1Br)Br,heptane,CCCCCCC,-7.55,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,48.027,52.77,32.526,70.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,89.162,0.0,0.0,0.0,58.349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,189.96
trimethylphosphate,COP(=O)(OC)OC,heptane,CCCCCCC,-5.59,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,heptane,CCCCCCC,-6.67,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
2-octanone,CCCCCCC(=O)C,heptane,CCCCCCC,-5.68,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,183.685,39.585,123.626,37.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.42,0.0,0.0,14.391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,245.69
thiophene,C1=CSC=C1,heptane,CCCCCCC,-4.09,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,51.513,47.85,34.925,48.139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.541,0.0,0.0,0,0.0,129.904
"2,2'-dichlorobiphenyl",C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl,heptane,CCCCCCC,-9.22,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,99.338,97.964,67.239,134.462,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.917,0.0,0.0,0.0,43.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,265.218
"N,N-dimethylacetamide",CC(=O)N(C)C,heptane,CCCCCCC,-4.8,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,100.209,35.161,67.541,10.114,0.0,2.684,0.0,0.0,11.512,30.729,1.316,0.0,21.985,0.0,0.0,13.778,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.038
benzamide,C1=CC=C(C=C1)C(=O)N,heptane,CCCCCCC,-7.26,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
2-methylaniline,CC1=CC=CC=C1N,heptane,CCCCCCC,-6.28,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
3-methylaniline,CC1=CC(=CC=C1)N,heptane,CCCCCCC,-6.35,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,109.552,62.281,56.603,80.375,0.0,10.964,18.027,0.0,2.952,13.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.797
4-methylaniline,CC1=CC=C(C=C1)N,heptane,CCCCCCC,-6.15,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
N-methyl-2-pyrrolidinone,CN1CCCC1=O,heptane,CCCCCCC,-5.8,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,110.24,33.007,74.269,20.419,0.0,2.744,0.0,0.0,9.852,30.368,1.35,0.0,23.673,0.0,0.0,15.023,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,169.664
5-fluorouracil,C1=C(C(=O)NC(=O)N1)F,heptane,CCCCCCC,-11.28,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,38.98,37.145,8.622,23.346,0.0,10.549,18.378,0.0,26.433,36.058,7.691,0.0,50.245,0.0,0.0,32.335,0.0,0.0,0.0,23.808,0.0,0.0,0.0,16.468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.727
5-bromouracil,C1=C(C(=O)NC(=O)N1)Br,heptane,CCCCCCC,-12.73,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,38.387,35.071,8.263,20.871,0.0,10.529,18.328,0.0,26.227,35.96,7.676,0.0,49.124,0.0,0.0,31.644,0.0,0.0,0.0,0.0,0.0,43.783,0.0,0.0,0.0,29.056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.894
iodobenzene,C1=CC=C(C=C1)I,heptane,CCCCCCC,-6.27,abs,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
benzene,C1=CC=CC=C1,heptanol,CCCCCCCO,-3.73,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,heptanol,CCCCCCCO,-4.33,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,heptanol,CCCCCCCO,-4.58,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
phenol,C1=CC=C(C=C1)O,heptanol,CCCCCCCO,-8.69,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
o-cresol,CC1=CC=CC=C1O,heptanol,CCCCCCCO,-8.78,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
p-cresol,CC1=CC=C(C=C1)O,heptanol,CCCCCCCO,-9.16,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,heptanol,CCCCCCCO,-7.84,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
aceticacid,CC(=O)O,heptanol,CCCCCCCO,-6.7,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
ethylamine,CCN,heptanol,CCCCCCCO,-4.15,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,heptanol,CCCCCCCO,-4.8,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,heptanol,CCCCCCCO,-5.4,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
p-bromophenol,C1=CC(=CC=C1O)Br,heptanol,CCCCCCCO,-10.49,abs,11.321,1.4249,0.37,0.48,38.5,0.0,0.0,0.2304,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
methane,C,hexadecane,CCCCCCCCCCCCCCCC,0.45,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,51.962,18.185,35.074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,70.146
ethane,CC,hexadecane,CCCCCCCCCCCCCCCC,-0.67,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,77.127,20.282,51.988,12.452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,97.41
n-propane,CCC,hexadecane,CCCCCCCCCCCCCCCC,-1.43,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,99.322,22.641,66.901,16.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.963
n-butane,CCCC,hexadecane,CCCCCCCCCCCCCCCC,-2.2,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,121.047,25.309,81.503,19.955,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.356
n-pentane,CCCCC,hexadecane,CCCCCCCCCCCCCCCC,-2.95,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,142.678,28.033,96.048,23.286,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.711
n-hexane,CCCCCC,hexadecane,CCCCCCCCCCCCCCCC,-3.64,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,164.387,30.708,110.642,26.579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.095
n-heptane,CCCCCCC,hexadecane,CCCCCCCCCCCCCCCC,-4.33,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,186.066,33.38,125.206,29.873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.446
n-octane,CCCCCCCC,hexadecane,CCCCCCCCCCCCCCCC,-5.02,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
n-hexadecane,CCCCCCCCCCCCCCCC,hexadecane,CCCCCCCCCCCCCCCC,-10.52,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,381.223,57.554,256.394,59.582,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,438.777
2-methylpropane,CC(C)C,hexadecane,CCCCCCCCCCCCCCCC,-1.92,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,118.32,25.092,79.672,16.87,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.412
"2,2-dimethylpropane",CC(C)(C)C,hexadecane,CCCCCCCCCCCCCCCC,-2.48,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,134.107,27.467,90.299,16.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.575
2-methylpentane,CCCC(C)C,hexadecane,CCCCCCCCCCCCCCCC,-3.48,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,156.27,30.4,105.207,23.216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,186.67
"2,4-dimethylpentane",CC(C)CC(C)C,hexadecane,CCCCCCCCCCCCCCCC,-3.87,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,172.054,33.033,115.807,22.95,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,205.086
"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,hexadecane,CCCCCCCCCCCCCCCC,-4.24,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,182.802,35.275,123.065,23.077,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,218.077
cyclopropane,C1CC1,hexadecane,CCCCCCCCCCCCCCCC,-1.78,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,77.38,31.424,52.425,39.355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,108.805
cyclopentane,C1CCCC1,hexadecane,CCCCCCCCCCCCCCCC,-3.38,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,124.527,24.945,83.907,30.304,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.472
cyclohexane,C1CCCCC1,hexadecane,CCCCCCCCCCCCCCCC,-4.04,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,143.245,23.821,96.383,29.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.066
methylcyclohexane,CC1CCCCC1,hexadecane,CCCCCCCCCCCCCCCC,-4.43,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,161.589,26.737,108.713,28.353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.326
ethene,C=C,hexadecane,CCCCCCCCCCCCCCCC,-0.39,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,51.723,35.694,34.995,24.739,0.772,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,87.417
propene,CC=C,hexadecane,CCCCCCCCCCCCCCCC,-1.29,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,74.931,37.922,50.57,32.046,0.352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,112.853
1-butene,CCC=C,hexadecane,CCCCCCCCCCCCCCCC,-2.03,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,95.675,39.03,64.522,35.047,0.256,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.705
1-pentene,CCCC=C,hexadecane,CCCCCCCCCCCCCCCC,-2.79,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,117.087,41.852,78.913,37.98,0.234,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.939
1-hexene,CCCCC=C,hexadecane,CCCCCCCCCCCCCCCC,-3.51,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,141.892,44.947,95.596,41.148,0.3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,186.839
ethyne,C#C,hexadecane,CCCCCCCCCCCCCCCC,-0.2,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,25.365,52.735,17.324,38.411,32.711,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,78.1
propyne,CC#C,hexadecane,CCCCCCCCCCCCCCCC,-1.4,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,51.026,53.718,34.515,49.165,26.656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.744
1-butyne,CCC#C,hexadecane,CCCCCCCCCCCCCCCC,-2.07,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,75.419,55.046,50.949,50.913,25.257,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,130.466
1-pentyne,CCCC#C,hexadecane,CCCCCCCCCCCCCCCC,-2.74,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.897,55.931,65.386,52.07,23.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.828
1-hexyne,CCCCC#C,hexadecane,CCCCCCCCCCCCCCCC,-3.42,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,118.988,60.17,80.228,57.317,25.217,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.158
benzene,C1=CC=CC=C1,hexadecane,CCCCCCCCCCCCCCCC,-3.8,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,hexadecane,CCCCCCCCCCCCCCCC,-4.54,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,hexadecane,CCCCCCCCCCCCCCCC,-5.15,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
o-xylene,CC1=CC=CC=C1C,hexadecane,CCCCCCCCCCCCCCCC,-5.37,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,hexadecane,CCCCCCCCCCCCCCCC,-5.24,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
p-xylene,CC1=CC=C(C=C1)C,hexadecane,CCCCCCCCCCCCCCCC,-5.24,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,119.822,70.392,80.854,87.894,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.215
naphthalene,C1=CC=C2C=CC=CC2=C1,hexadecane,CCCCCCCCCCCCCCCC,-7.29,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
anthracene,C1=CC=C2C=C3C=CC=CC3=CC2=C1,hexadecane,CCCCCCCCCCCCCCCC,-10.32,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,119.955,126.748,81.154,183.971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,246.703
chrysene,C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43,hexadecane,CCCCCCCCCCCCCCCC,-14.1,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,133.005,157.797,90.03,232.927,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,290.802
methanol,CO,hexadecane,CCCCCCCCCCCCCCCC,-1.32,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,hexadecane,CCCCCCCCCCCCCCCC,-2.03,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,2-ethanediol",C(CO)O,hexadecane,CCCCCCCCCCCCCCCC,-2.81,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,73.853,10.474,33.926,6.484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.734,16.718,0.0,0.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,120.061
1-propanol,CCCO,hexadecane,CCCCCCCCCCCCCCCC,-2.77,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
isopropanol,CC(C)O,hexadecane,CCCCCCCCCCCCCCCC,-2.47,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
1-butanol,CCCCO,hexadecane,CCCCCCCCCCCCCCCC,-3.55,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
t-butanol,CC(C)(C)O,hexadecane,CCCCCCCCCCCCCCCC,-2.74,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,114.734,21.73,69.575,13.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.936,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.4
cyclopentanol,C1CCC(C1)O,hexadecane,CCCCCCCCCCCCCCCC,-4.42,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,118.931,20.928,73.802,25.403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.877,6.732,0.0,0.002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.735
1-pentanol,CCCCCO,hexadecane,CCCCCCCCCCCCCCCC,-4.24,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,hexadecane,CCCCCCCCCCCCCCCC,-5.14,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,hexadecane,CCCCCCCCCCCCCCCC,-4.92,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,hexadecane,CCCCCCCCCCCCCCCC,-5.78,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,hexadecane,CCCCCCCCCCCCCCCC,-5.91,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,hexadecane,CCCCCCCCCCCCCCCC,-5.88,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,hexadecane,CCCCCCCCCCCCCCCC,-5.62,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
1-decanol,CCCCCCCCCCO,hexadecane,CCCCCCCCCCCCCCCC,-7.68,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,251.184,35.975,159.669,35.946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.031,9.837,0.0,0.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,305.19
tetrahydrofuran,C1CCOC1,hexadecane,CCCCCCCCCCCCCCCC,-3.6,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,100.083,22.985,67.438,20.754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.223,0.0,0.0,0.086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,138.291
"1,4-dioxane",C1COCCO1,hexadecane,CCCCCCCCCCCCCCCC,-3.82,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
diethylether,CCOCC,hexadecane,CCCCCCCCCCCCCCCC,-2.81,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,115.628,27.976,77.884,17.249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.554,0.0,0.0,0.088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.159
"1,2-dimethoxyethane",COCCOC,hexadecane,CCCCCCCCCCCCCCCC,-3.63,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,119.429,28.058,80.3,4.34,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.484,0.0,0.0,1.139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.971
anisole,COC1=CC=CC=C1,hexadecane,CCCCCCCCCCCCCCCC,-5.35,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
formaldehyde,C=O,hexadecane,CCCCCCCCCCCCCCCC,-0.99,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
acetaldehyde,CC=O,hexadecane,CCCCCCCCCCCCCCCC,-1.68,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,51.137,23.229,34.381,14.542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.05,0.0,0.0,16.902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,100.417
propanal,CCC=O,hexadecane,CCCCCCCCCCCCCCCC,-2.48,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,75.106,25.462,50.508,18.63,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.721,0.0,0.0,15.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.289
butanal,CCCC=O,hexadecane,CCCCCCCCCCCCCCCC,-3.1,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.399,27.462,64.833,21.603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.047,0.0,0.0,16.89,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.908
pentanal,CCCCC=O,hexadecane,CCCCCCCCCCCCCCCC,-3.89,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,118.886,30.591,79.93,24.734,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.688,0.0,0.0,15.35,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.165
benzaldehyde,C1=CC=C(C=C1)C=O,hexadecane,CCCCCCCCCCCCCCCC,-5.44,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetone,CC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-2.31,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-3.12,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
cyclopentanone,C1CCC(=O)C1,hexadecane,CCCCCCCCCCCCCCCC,-4.39,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,100.59,26.5,67.774,32.443,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.059,0.0,0.0,16.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.149
2-pentanone,CCCC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-3.76,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
3-pentanone,CCC(=O)CC,hexadecane,CCCCCCCCCCCCCCCC,-3.83,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,119.981,31.638,80.826,28.323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.886,0.0,0.0,12.762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.504
2-hexanone,CCCCC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-4.45,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,hexadecane,CCCCCCCCCCCCCCCC,-3.94,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-5.13,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
4-heptanone,CCCC(=O)CCC,hexadecane,CCCCCCCCCCCCCCCC,-5.2,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,163.914,36.702,110.351,34.067,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.824,0.0,0.0,12.715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,220.44
acetophenone,CC(=O)C1=CC=CC=C1,hexadecane,CCCCCCCCCCCCCCCC,-6.14,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
5-nonanone,CCCCC(=O)CCCC,hexadecane,CCCCCCCCCCCCCCCC,-6.46,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,207.366,42.001,139.558,40.572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.8,0.0,0.0,12.702,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,269.167
aceticacid,CC(=O)O,hexadecane,CCCCCCCCCCCCCCCC,-2.39,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,hexadecane,CCCCCCCCCCCCCCCC,-3.12,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,hexadecane,CCCCCCCCCCCCCCCC,-3.86,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,hexadecane,CCCCCCCCCCCCCCCC,-4.61,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-5.35,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,hexadecane,CCCCCCCCCCCCCCCC,-2.67,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-2.68,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-3.25,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-3.93,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-4.69,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-4.61,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,hexadecane,CCCCCCCCCCCCCCCC,-5.43,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-5.2,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethyloctadecanoate,CCCCCCCCCCCCCCCCCC(=O)OCC,hexadecane,CCCCCCCCCCCCCCCC,-13.69,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,447.87,73.46,301.281,72.191,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.628,0.0,0.0,16.362,7.204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,551.958
ethylamine,CCN,hexadecane,CCCCCCCCCCCCCCCC,-2.29,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,hexadecane,CCCCCCCCCCCCCCCC,-2.18,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
propylamine,CCCN,hexadecane,CCCCCCCCCCCCCCCC,-2.92,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,hexadecane,CCCCCCCCCCCCCCCC,-2.21,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
diethylamine,CCNCC,hexadecane,CCCCCCCCCCCCCCCC,-3.27,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pentylamine,CCCCCN,hexadecane,CCCCCCCCCCCCCCCC,-4.28,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,154.498,22.18,86.156,19.278,0.0,11.905,18.487,0.0,1.622,38.585,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.583
dipropylamine,CCCNCCC,hexadecane,CCCCCCCCCCCCCCCC,-4.57,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,167.771,31.177,105.439,23.011,0.0,7.438,7.779,0.0,2.828,59.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.386
pyridine,C1=CC=NC=C1,hexadecane,CCCCCCCCCCCCCCCC,-4.1,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,hexadecane,CCCCCCCCCCCCCCCC,-5.44,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
2-methylpyridine,CC1=CC=CC=N1,hexadecane,CCCCCCCCCCCCCCCC,-4.68,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,87.059,60.697,58.819,66.119,0.0,13.07,0.0,0.0,8.805,40.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.826
3-methylpyridine,CC1=CN=CC=C1,hexadecane,CCCCCCCCCCCCCCCC,-4.91,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,86.387,59.712,58.331,60.997,0.0,14.271,0.0,0.0,11.34,47.033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.369
4-methylpyridine,CC1=CC=NC=C1,hexadecane,CCCCCCCCCCCCCCCC,-4.89,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,86.159,59.714,58.183,60.545,0.0,14.371,0.0,0.0,11.549,47.455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.244
N-methylaniline,CNC1=CC=CC=C1,hexadecane,CCCCCCCCCCCCCCCC,-6.19,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,107.197,68.003,64.401,78.808,0.0,6.219,8.312,0.0,6.771,35.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.419
"2,4-dimethylpyridine",CC1=CC(=NC=C1)C,hexadecane,CCCCCCCCCCCCCCCC,-5.52,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,108.451,63.026,73.18,65.917,0.0,13.134,0.0,0.0,8.782,41.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.612
"2,5-dimethylpyridine",CC1=CN=C(C=C1)C,hexadecane,CCCCCCCCCCCCCCCC,-5.52,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,108.959,62.922,73.512,66.262,0.0,13.055,0.0,0.0,8.54,40.871,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.935
"2,6-dimethylpyridine",CC1=NC(=CC=C1)C,hexadecane,CCCCCCCCCCCCCCCC,-5.27,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,109.515,63.96,73.928,71.414,0.0,11.808,0.0,0.0,6.037,35.09,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,185.283
acetonitrile,CC#N,hexadecane,CCCCCCCCCCCCCCCC,-2.37,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,38.186,30.572,25.764,19.707,0.0,27.654,0.0,0.0,10.972,5.967,0.0,17.676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.412
propionitrile,CCC#N,hexadecane,CCCCCCCCCCCCCCCC,-2.84,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,62.648,31.833,42.245,23.017,0.0,27.66,0.0,0.0,9.778,5.911,0.0,17.643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,122.141
benzonitrile,C1=CC=C(C=C1)C#N,hexadecane,CCCCCCCCCCCCCCCC,-5.51,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
nitroethane,CC[N+](=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-3.29,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,61.013,13.574,41.161,8.445,0.0,4.144,0.0,0.0,1.893,13.064,0.0,0.0,50.979,0.0,0.0,0.0,0.0,30.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.71
1-nitropropane,CCC[N+](=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-3.95,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
2-nitropropane,CC(C)[N+](=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-3.47,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,81.364,17.815,54.872,11.921,0.0,2.698,0.0,0.0,0.572,7.785,0.0,0.0,49.852,0.0,0.0,0.0,0.0,30.003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,151.728
1-nitrobutane,CCCC[N+](=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-4.66,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,104.932,18.521,70.692,14.995,0.0,4.145,0.0,0.0,1.408,13.052,0.0,0.0,50.937,0.0,0.0,0.0,0.0,30.679,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.534
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-6.22,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
2-methyl-1-nitrobenzene,CC1=CC=CC=C1[N+](=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-6.52,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,79.721,62.033,53.894,80.751,0.0,3.956,0.0,0.0,2.548,4.706,0.0,0.0,45.324,0.0,0.0,0.0,0.0,27.231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.033
ethanethiol,CCS,hexadecane,CCCCCCCCCCCCCCCC,-2.96,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,74.839,13.855,41.84,8.545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.976,10.355,0.0,0,0.0,122.671
1-propanethiol,CCCS,hexadecane,CCCCCCCCCCCCCCCC,-3.66,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,96.878,16.362,56.629,12.322,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.908,10.329,0.0,0,0.0,147.148
thiophenol,C1=CC=C(C=C1)S,hexadecane,CCCCCCCCCCCCCCCC,-5.61,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,73.412,58.885,41.811,79.007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.756,8.864,0.0,0,0.0,166.053
dimethylsulfide,CSC,hexadecane,CCCCCCCCCCCCCCCC,-3.05,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,73.655,19.143,49.679,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.721,0.438,0.0,0,0.0,122.518
dimethyldisulfide,CSSC,hexadecane,CCCCCCCCCCCCCCCC,-4.84,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,72.013,19.537,48.588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.939,0.557,0.0,0,41.595,147.489
diethylsulfide,CCSCC,hexadecane,CCCCCCCCCCCCCCCC,-4.23,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,121.423,25.883,81.829,15.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.165,0.061,0.0,0,0.0,172.471
dipropylsulfide,CCCSCCC,hexadecane,CCCCCCCCCCCCCCCC,-5.61,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,165.368,30.932,111.374,23.347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.044,0.032,0.0,0,0.0,221.345
fluoroethane,CCF,hexadecane,CCCCCCCCCCCCCCCC,-0.76,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,63.868,15.917,43.043,9.902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.88,0.0,0.0,0.0,16.722,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.665
fluorobenzene,C1=CC=C(C=C1)F,hexadecane,CCCCCCCCCCCCCCCC,-4.03,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
1-fluorohexane,CCCCCCF,hexadecane,CCCCCCCCCCCCCCCC,-4.03,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,151.19,26.229,101.742,23.48,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.851,0.0,0.0,0.0,16.711,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.27
1-fluorooctane,CCCCCCCCF,hexadecane,CCCCCCCCCCCCCCCC,-5.25,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,194.521,31.625,130.872,30.098,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.856,0.0,0.0,0.0,16.714,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,251.002
dichloromethane,C(Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-2.76,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,24.889,6.077,16.843,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,79.987,0.0,0.0,0.0,49.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.953
chloroform,C(Cl)(Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-3.38,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
chloroethane,CCCl,hexadecane,CCCCCCCCCCCCCCCC,-2.29,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,62.704,14.506,42.299,8.995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.54,0.0,0.0,0.0,24.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,116.749
"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-3.73,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,35.344,7.485,23.847,4.645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,107.837,0.0,0.0,0.0,66.567,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,150.666
"1,1,2-trichloroethane",C(C(Cl)Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-4.49,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,35.138,5.062,23.733,3.136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,111.933,0.0,0.0,0.0,69.273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.134
1-chloropropane,CCCCl,hexadecane,CCCCCCCCCCCCCCCC,-2.86,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,84.867,16.875,57.205,12.673,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.478,0.0,0.0,0.0,24.117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.22
2-chloropropane,CC(C)Cl,hexadecane,CCCCCCCCCCCCCCCC,-2.69,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,84.188,17.792,56.75,11.928,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.329,0.0,0.0,0.0,22.494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.309
3-chloropropene,C=CCCl,hexadecane,CCCCCCCCCCCCCCCC,-2.88,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,60.486,32.329,40.862,28.404,0.661,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.07,0.0,0.0,0.0,22.822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.885
"Z-1,2-dichloroethene",C(=C\Cl)\Cl,hexadecane,CCCCCCCCCCCCCCCC,-3.33,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,25.742,22.122,17.445,15.337,0.545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.232,0.0,0.0,0.0,49.937,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,125.096
"E-1,2-dichloroethene",C(=C/Cl)\Cl,hexadecane,CCCCCCCCCCCCCCCC,-3.11,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,24.753,21.436,16.776,14.879,0.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,80.666,0.0,0.0,0.0,51.794,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,126.855
trichloroethene,C(=C(Cl)Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-4.08,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,12.099,16.89,8.202,11.69,0.178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.366,0.0,0.0,0.0,73.941,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.354
chlorobenzene,C1=CC=C(C=C1)Cl,hexadecane,CCCCCCCCCCCCCCCC,-4.99,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,2-dichlorobenzene",C1=CC=C(C(=C1)Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-6.16,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,49.843,54.399,33.75,73.044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.109,0.0,0.0,0.0,46.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.351
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-6.02,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
dibromomethane,C(Br)Br,hexadecane,CCCCCCCCCCCCCCCC,-3.94,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,24.553,5.716,16.626,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,91.419,0.0,0.0,0.0,58.587,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.687
bromoform,C(Br)(Br)Br,hexadecane,CCCCCCCCCCCCCCCC,-5.16,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,11.82,1.803,8.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.238,0.0,0.0,0.0,84.083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.86
bromoethane,CCBr,hexadecane,CCCCCCCCCCCCCCCC,-2.89,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,62.341,14.355,42.067,8.904,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.335,0.0,0.0,0.0,28.477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,122.031
1-bromopropane,CCCBr,hexadecane,CCCCCCCCCCCCCCCC,-3.57,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,84.578,16.678,57.021,12.511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.26,0.0,0.0,0.0,28.47,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.515
2-bromopropane,CC(C)Br,hexadecane,CCCCCCCCCCCCCCCC,-3.26,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,83.775,17.542,56.475,11.744,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.02,0.0,0.0,0.0,26.665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.337
1-bromobutane,CCCCBr,hexadecane,CCCCCCCCCCCCCCCC,-4.24,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,106.34,19.289,71.649,15.705,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.266,0.0,0.0,0.0,28.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.895
1-bromopentane,CCCCCBr,hexadecane,CCCCCCCCCCCCCCCC,-4.93,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,127.982,21.977,86.197,19.002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.277,0.0,0.0,0.0,28.492,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.236
bromobenzene,C1=CC=C(C=C1)Br,hexadecane,CCCCCCCCCCCCCCCC,-5.51,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
"1-bromo-1-chloro-2,2,2-trifluoroethane",C(C(F)(F)F)(Cl)Br,hexadecane,CCCCCCCCCCCCCCCC,-2.97,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,11.774,1.713,7.958,1.049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.379,36.028,41.93,0.0,44.484,22.604,26.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,155.825
"1-bromo-1,2,2,2-tetrafluoroethane",C(C(F)(F)F)(F)Br,hexadecane,CCCCCCCCCCCCCCCC,-1.87,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,12.153,2.547,8.201,1.562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,87.853,0.0,42.826,0.0,60.591,0.0,27.432,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,145.379
tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,hexadecane,CCCCCCCCCCCCCCCC,-4.88,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,0.0,12.593,0.0,8.68,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,146.841,0.0,0.0,0.0,95.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.434
"1,1,2-trichloro-1,2,2-trifluoroethane",C(C(F)(Cl)Cl)(F)(F)Cl,hexadecane,CCCCCCCCCCCCCCCC,-2.89,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,0.0,0.61,0.0,0.365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.053,104.2,0.0,0.0,42.102,65.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,165.863
"2,2,2-trifluoroethanol",C(C(F)(F)F)O,hexadecane,CCCCCCCCCCCCCCCC,-1.67,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,38.417,5.447,16.584,3.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.72,9.835,0.0,0.595,0.0,0.0,0.0,68.171,0.0,0.0,0.0,46.987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,128.755
ammonia,N,hexadecane,CCCCCCCCCCCCCCCC,-0.93,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
water,O,hexadecane,CCCCCCCCCCCCCCCC,-0.35,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
diethyldisulfide,CCSSCC,hexadecane,CCCCCCCCCCCCCCCC,-5.74,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,116.268,26.993,78.349,16.667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.248,1.408,0.0,0,36.601,192.51
acetamide,CC(=O)N,hexadecane,CCCCCCCCCCCCCCCC,-3.33,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,63.737,17.985,24.864,11.153,0.0,10.183,18.852,0.0,3.805,13.311,5.014,0.0,25.349,0.0,0.0,16.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,117.254
1-octanol,CCCCCCCCO,hexadecane,CCCCCCCCCCCCCCCC,-6.3,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,206.253,30.757,130.204,29.489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.057,0.0,0.031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,256.024
octanal,CCCCCCCC=O,hexadecane,CCCCCCCCCCCCCCCC,-5.98,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,183.934,38.65,123.662,34.633,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.679,0.0,0.0,15.342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,246.263
2-octanone,CCCCCCC(=O)C,hexadecane,CCCCCCCCCCCCCCCC,-5.81,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,183.685,39.585,123.626,37.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.42,0.0,0.0,14.391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,245.69
methylbenzoate,COC(=O)C1=CC=CC=C1,hexadecane,CCCCCCCCCCCCCCCC,-6.31,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
tetrahydropyran,C1CCOCC1,hexadecane,CCCCCCCCCCCCCCCC,-4.08,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,120.527,22.399,81.097,21.416,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.907,0.0,0.0,0.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.833
thiophene,C1=CSC=C1,hexadecane,CCCCCCCCCCCCCCCC,-4.01,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,51.513,47.85,34.925,48.139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.541,0.0,0.0,0,0.0,129.904
hydrogen,[HH],hexadecane,CCCCCCCCCCCCCCCC,1.64,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,39.592,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,39.592
3-bromopropene,C=CCBr,hexadecane,CCCCCCCCCCCCCCCC,-3.42,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,60.808,31.371,41.109,26.861,0.332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.698,0.0,0.0,0.0,28.53,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,137.877
bromotoluene,CC1=CC=CC=C1Br,hexadecane,CCCCCCCCCCCCCCCC,-6.36,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,84.63,61.13,57.242,81.269,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.429,0.0,0.0,0.0,28.27,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.189
p-bromotoluene,CC1=CC=C(C=C1)Br,hexadecane,CCCCCCCCCCCCCCCC,-6.19,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,83.873,61.601,56.66,79.412,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.625,0.0,0.0,0.0,29.136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.098
bromotrichloromethane,C(Cl)(Cl)(Cl)Br,hexadecane,CCCCCCCCCCCCCCCC,-4.46,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,0.0,0.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,108.408,42.217,0.0,0.0,67.642,26.712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,150.962
dimethylmethylphosphonate,COP(=O)(C)OC,hexadecane,CCCCCCCCCCCCCCCC,-5.43,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,107.933,30.944,72.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.14,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.129,0.293,31.982,0.0,0.0,0.0,0,0.0,186.145
"3,4-dimethylpyridine",CC1=C(C=NC=C1)C,hexadecane,CCCCCCCCCCCCCCCC,-2.58,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,102.555,62.061,69.179,61.965,0.0,14.346,0.0,0.0,11.298,47.332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.962
nitromethane,C[N+](=O)[O-],hexadecane,CCCCCCCCCCCCCCCC,-2.58,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"3,5-dimethylpyridine",CC1=CC(=CN=C1)C,hexadecane,CCCCCCCCCCCCCCCC,-2.52,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,108.103,61.99,72.909,61.219,0.0,14.243,0.0,0.0,11.079,46.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.335
4-ethylpyridine,CCC1=CC=NC=C1,hexadecane,CCCCCCCCCCCCCCCC,-2.45,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,106.68,60.748,71.979,62.356,0.0,14.384,0.0,0.0,11.54,47.494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.812
tetramethylsilane,C[Si](C)(C)C,hexadecane,CCCCCCCCCCCCCCCC,-2.92,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,147.137,33.775,99.1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.378,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,186.29
urea,C(=O)(N)N,hexadecane,CCCCCCCCCCCCCCCC,-6.37,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,53.761,9.436,0.0,0.0,0.0,21.272,37.678,0.0,17.138,30.45,10.386,0.0,25.348,0.0,0.0,16.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,109.818
2-methylaniline,CC1=CC=CC=C1N,hexadecane,CCCCCCCCCCCCCCCC,-6.08,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
4-methylaniline,CC1=CC=C(C=C1)N,hexadecane,CCCCCCCCCCCCCCCC,-6.04,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
formamide,C(=O)N,hexadecane,CCCCCCCCCCCCCCCC,-2.91,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,41.612,14.495,8.719,0.0,0.0,10.288,20.055,0.0,6.749,14.885,5.094,0.0,26.3,0.0,0.0,16.873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,92.695
iodobenzene,C1=CC=C(C=C1)I,hexadecane,CCCCCCCCCCCCCCCC,-6.25,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
diiodomethane,C(I)I,hexadecane,CCCCCCCCCCCCCCCC,-5.26,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,24.203,5.352,16.395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,106.976,0.0,0.0,0.0,72.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.531
iodomethane,CI,hexadecane,CCCCCCCCCCCCCCCC,-2.88,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,37.624,11.357,25.458,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.273,0.0,0.0,0.0,37.367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.254
iodoethane,CCI,hexadecane,CCCCCCCCCCCCCCCC,-3.51,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,61.983,14.173,41.83,8.788,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.155,0.0,0.0,0.0,35.596,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.312
3-iodopropene,C=CCI,hexadecane,CCCCCCCCCCCCCCCC,-4.1,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,60.724,30.995,41.057,26.418,0.236,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.6,0.0,0.0,0.0,35.672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,145.319
1-iodopropane,CCCI,hexadecane,CCCCCCCCCCCCCCCC,-4.27,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,84.317,16.488,56.847,12.331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.033,0.0,0.0,0.0,35.573,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.838
1-iodobutane,CCCCI,hexadecane,CCCCCCCCCCCCCCCC,-4.95,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,105.975,19.114,71.405,15.558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.081,0.0,0.0,0.0,35.625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.17
1-iodopentane,CCCCCI,hexadecane,CCCCCCCCCCCCCCCC,-5.63,abs,2.0402,1.4345,0.0,0.0,38.93,0.0,0.0,0.0,125.15,21.52,84.303,18.822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.07,0.0,0.0,0.0,35.587,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.74
n-pentane,CCCCC,hexadecyliodide,CCCCCCCCCCCCCCCCI,-2.59,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,142.678,28.033,96.048,23.286,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.711
n-hexane,CCCCCC,hexadecyliodide,CCCCCCCCCCCCCCCCI,-3.26,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,164.387,30.708,110.642,26.579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.095
n-heptane,CCCCCCC,hexadecyliodide,CCCCCCCCCCCCCCCCI,-3.9,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,186.066,33.38,125.206,29.873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.446
cyclohexane,C1CCCCC1,hexadecyliodide,CCCCCCCCCCCCCCCCI,-3.66,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,143.245,23.821,96.383,29.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.066
methylcyclohexane,CC1CCCCC1,hexadecyliodide,CCCCCCCCCCCCCCCCI,-4.07,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,161.589,26.737,108.713,28.353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.326
benzene,C1=CC=CC=C1,hexadecyliodide,CCCCCCCCCCCCCCCCI,-3.71,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,hexadecyliodide,CCCCCCCCCCCCCCCCI,-4.41,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
dichloromethane,C(Cl)Cl,hexadecyliodide,CCCCCCCCCCCCCCCCI,-2.76,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,24.889,6.077,16.843,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,79.987,0.0,0.0,0.0,49.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.953
chloroform,C(Cl)(Cl)Cl,hexadecyliodide,CCCCCCCCCCCCCCCCI,-3.36,abs,3.5338,1.4806,0.0,0.15,46.48,0.0,0.0,0.0225,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
n-hexane,CCCCCC,hexane,CCCCCC,-4.0,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,164.387,30.708,110.642,26.579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.095
n-octane,CCCCCCCC,hexane,CCCCCC,-5.46,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
benzene,C1=CC=CC=C1,hexane,CCCCCC,-3.96,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,hexane,CCCCCC,-4.84,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,hexane,CCCCCC,-4.99,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
o-xylene,CC1=CC=CC=C1C,hexane,CCCCCC,-5.22,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,hexane,CCCCCC,-4.99,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
p-xylene,CC1=CC=C(C=C1)C,hexane,CCCCCC,-5.01,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,119.822,70.392,80.854,87.894,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.215
methanol,CO,hexane,CCCCCC,-1.49,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,hexane,CCCCCC,-2.73,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,hexane,CCCCCC,-2.81,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,hexane,CCCCCC,-3.77,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,hexane,CCCCCC,-4.38,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,hexane,CCCCCC,-5.49,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,hexane,CCCCCC,-5.14,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,hexane,CCCCCC,-6.25,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
p-cresol,CC1=CC=C(C=C1)O,hexane,CCCCCC,-5.86,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,hexane,CCCCCC,-5.75,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,hexane,CCCCCC,-4.08,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
benzaldehyde,C1=CC=C(C=C1)C=O,hexane,CCCCCC,-5.53,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetone,CC(=O)C,hexane,CCCCCC,-2.6,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,hexane,CCCCCC,-3.48,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-hexanone,CCCCC(=O)C,hexane,CCCCCC,-4.68,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,hexane,CCCCCC,-4.34,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,hexane,CCCCCC,-5.36,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
acetophenone,CC(=O)C1=CC=CC=C1,hexane,CCCCCC,-6.05,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,hexane,CCCCCC,-2.83,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,hexane,CCCCCC,-2.98,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
methylacetate,CC(=O)OC,hexane,CCCCCC,-3.12,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],hexane,CCCCCC,-3.65,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,hexane,CCCCCC,-3.62,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,hexane,CCCCCC,-4.1,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],hexane,CCCCCC,-4.94,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],hexane,CCCCCC,-4.86,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,hexane,CCCCCC,-5.64,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,hexane,CCCCCC,-5.52,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,hexane,CCCCCC,-2.09,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,hexane,CCCCCC,-3.13,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,hexane,CCCCCC,-3.62,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
pyridine,C1=CC=NC=C1,hexane,CCCCCC,-3.81,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,hexane,CCCCCC,-5.43,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
nitroethane,CC[N+](=O)[O-],hexane,CCCCCC,-3.19,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,61.013,13.574,41.161,8.445,0.0,4.144,0.0,0.0,1.893,13.064,0.0,0.0,50.979,0.0,0.0,0.0,0.0,30.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.71
1-nitrobutane,CCCC[N+](=O)[O-],hexane,CCCCCC,-4.64,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,104.932,18.521,70.692,14.995,0.0,4.145,0.0,0.0,1.408,13.052,0.0,0.0,50.937,0.0,0.0,0.0,0.0,30.679,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.534
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],hexane,CCCCCC,-6.09,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,hexane,CCCCCC,-9.18,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
fluorobenzene,C1=CC=C(C=C1)F,hexane,CCCCCC,-4.15,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
chloroform,C(Cl)(Cl)Cl,hexane,CCCCCC,-3.17,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
chlorobenzene,C1=CC=C(C=C1)Cl,hexane,CCCCCC,-5.14,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,hexane,CCCCCC,-5.69,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
bromoform,C(Br)(Br)Br,hexane,CCCCCC,-4.38,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,11.82,1.803,8.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.238,0.0,0.0,0.0,84.083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.86
bromobenzene,C1=CC=C(C=C1)Br,hexane,CCCCCC,-5.66,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
p-bromophenol,C1=CC(=CC=C1O)Br,hexane,CCCCCC,-6.96,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
trimethylphosphate,COP(=O)(OC)OC,hexane,CCCCCC,-5.82,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,hexane,CCCCCC,-6.78,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
"3,5-dibromo-4-hydroxybenzonitrile",C1=C(C=C(C(=C1Br)O)Br)C#N,hexane,CCCCCC,-9.67,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,31.281,60.569,15.366,72.875,0.0,27.673,0.0,0.0,9.488,6.199,0.0,17.568,15.916,6.123,0.0,5.525,0.0,0.0,0.0,0.0,0.0,84.407,0.0,0.0,0.0,55.444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.846
nitromethane,C[N+](=O)[O-],hexane,CCCCCC,-2.9,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
benzamide,C1=CC=C(C=C1)C(=O)N,hexane,CCCCCC,-7.77,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
4-methylaniline,CC1=CC=C(C=C1)N,hexane,CCCCCC,-6.18,abs,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
benzene,C1=CC=CC=C1,hexanol,CCCCCCO,-3.68,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,hexanol,CCCCCCO,-4.27,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,hexanol,CCCCCCO,-4.54,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
phenol,C1=CC=C(C=C1)O,hexanol,CCCCCCO,-8.76,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,hexanol,CCCCCCO,-7.05,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,hexanol,CCCCCCO,-8.76,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,hexanol,CCCCCCO,-8.42,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,hexanol,CCCCCCO,-9.21,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
formaldehyde,C=O,hexanol,CCCCCCO,-3.42,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
aceticacid,CC(=O)O,hexanol,CCCCCCO,-6.51,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
ethylamine,CCN,hexanol,CCCCCCO,-4.2,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,hexanol,CCCCCCO,-4.83,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,hexanol,CCCCCCO,-5.5,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
p-bromophenol,C1=CC(=CC=C1O)Br,hexanol,CCCCCCO,-10.51,abs,12.5102,1.4178,0.37,0.48,37.15,0.0,0.0,0.2304,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
n-octane,CCCCCCCC,iodobenzene,C1=CC=C(C=C1)I,-4.72,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,iodobenzene,C1=CC=C(C=C1)I,-4.99,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
methanol,CO,iodobenzene,C1=CC=C(C=C1)I,-2.18,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,iodobenzene,C1=CC=C(C=C1)I,-3.18,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,iodobenzene,C1=CC=C(C=C1)I,-3.52,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,iodobenzene,C1=CC=C(C=C1)I,-4.05,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,iodobenzene,C1=CC=C(C=C1)I,-5.02,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,iodobenzene,C1=CC=C(C=C1)I,-6.76,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,iodobenzene,C1=CC=C(C=C1)I,-5.71,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,iodobenzene,C1=CC=C(C=C1)I,-7.14,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,iodobenzene,C1=CC=C(C=C1)I,-6.04,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,iodobenzene,C1=CC=C(C=C1)I,-7.01,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,iodobenzene,C1=CC=C(C=C1)I,-6.53,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,iodobenzene,C1=CC=C(C=C1)I,-4.94,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,iodobenzene,C1=CC=C(C=C1)I,-4.22,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
ethylamine,CCN,iodobenzene,C1=CC=C(C=C1)I,-2.73,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,iodobenzene,C1=CC=C(C=C1)I,-3.54,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,iodobenzene,C1=CC=C(C=C1)I,-4.19,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
p-bromophenol,C1=CC(=CC=C1O)Br,iodobenzene,C1=CC=C(C=C1)I,-8.45,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
nitromethane,C[N+](=O)[O-],iodobenzene,C1=CC=C(C=C1)I,-4.1,abs,4.547,1.62,0.0,0.12,55.72,0.734449,0.0,0.0144,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
butanal,CCCC=O,isobutanol,CC(C)CO,-4.82,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,96.399,27.462,64.833,21.603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.047,0.0,0.0,16.89,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.908
aceticacid,CC(=O)O,isobutanol,CC(C)CO,-6.8,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,isobutanol,CC(C)CO,-6.98,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,isobutanol,CC(C)CO,-7.62,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,isobutanol,CC(C)CO,-8.06,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,isobutanol,CC(C)CO,-8.77,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
ethylacetate,CCOC(=O)C,isobutanol,CC(C)CO,-4.27,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
dimethylamine,CNC,isobutanol,CC(C)CO,-4.43,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
trimethylamine,CN(C)C,isobutanol,CC(C)CO,-3.9,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
piperazine,C1CNCCN1,isobutanol,CC(C)CO,-6.58,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,124.005,17.974,65.685,11.08,0.0,14.791,18.385,0.0,7.458,118.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.77
diethylamine,CCNCC,isobutanol,CC(C)CO,-4.86,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
dipropylamine,CCCNCCC,isobutanol,CC(C)CO,-5.87,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,167.771,31.177,105.439,23.011,0.0,7.438,7.779,0.0,2.828,59.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.386
pyridine,C1=CC=NC=C1,isobutanol,CC(C)CO,-5.87,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
piperidine,C1CCNCC1,isobutanol,CC(C)CO,-6.17,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,133.657,20.973,81.093,20.363,0.0,7.324,9.149,0.0,3.636,58.405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.954
methylamine,CN,isobutanol,CC(C)CO,-4.56,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
isobutanol,CC(C)CO,isobutanol,CC(C)CO,-5.79,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,114.707,21.735,69.556,13.362,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.945,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.387
hydrogenperoxide,OO,isobutanol,CC(C)CO,-7.93,abs,16.7766,1.3955,0.37,0.48,32.38,0.0,0.0,0.2304,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
n-pentane,CCCCC,isooctane,CC(C)CC(C)(C)C,-3.21,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,142.678,28.033,96.048,23.286,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.711
n-hexane,CCCCCC,isooctane,CC(C)CC(C)(C)C,-3.08,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,164.387,30.708,110.642,26.579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.095
n-octane,CCCCCCCC,isooctane,CC(C)CC(C)(C)C,-5.44,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
propene,CC=C,isooctane,CC(C)CC(C)(C)C,-1.61,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,74.931,37.922,50.57,32.046,0.352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,112.853
1-butene,CCC=C,isooctane,CC(C)CC(C)(C)C,-2.26,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,95.675,39.03,64.522,35.047,0.256,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.705
1-pentene,CCCC=C,isooctane,CC(C)CC(C)(C)C,-2.36,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,117.087,41.852,78.913,37.98,0.234,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.939
benzene,C1=CC=CC=C1,isooctane,CC(C)CC(C)(C)C,-4.01,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,isooctane,CC(C)CC(C)(C)C,-4.68,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
m-xylene,CC1=CC(=CC=C1)C,isooctane,CC(C)CC(C)(C)C,-5.12,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
ethanol,CCO,isooctane,CC(C)CC(C)(C)C,-2.44,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,isooctane,CC(C)CC(C)(C)C,-3.0,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,isooctane,CC(C)CC(C)(C)C,-3.56,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,isooctane,CC(C)CC(C)(C)C,-4.17,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,isooctane,CC(C)CC(C)(C)C,-5.3,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,isooctane,CC(C)CC(C)(C)C,-5.1,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,isooctane,CC(C)CC(C)(C)C,-5.68,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
p-cresol,CC1=CC=C(C=C1)O,isooctane,CC(C)CC(C)(C)C,-5.59,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
"1,4-dioxane",C1COCCO1,isooctane,CC(C)CC(C)(C)C,-4.02,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
butanal,CCCC=O,isooctane,CC(C)CC(C)(C)C,-3.45,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,96.399,27.462,64.833,21.603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.047,0.0,0.0,16.89,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.908
pentanal,CCCCC=O,isooctane,CC(C)CC(C)(C)C,-4.24,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,118.886,30.591,79.93,24.734,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.688,0.0,0.0,15.35,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.165
acetone,CC(=O)C,isooctane,CC(C)CC(C)(C)C,-2.44,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,isooctane,CC(C)CC(C)(C)C,-3.4,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,isooctane,CC(C)CC(C)(C)C,-4.14,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,isooctane,CC(C)CC(C)(C)C,-4.72,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
butylamine,CCCCN,isooctane,CC(C)CC(C)(C)C,-3.57,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
aniline,C1=CC=C(C=C1)N,isooctane,CC(C)CC(C)(C)C,-5.2,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
1-nitropropane,CCC[N+](=O)[O-],isooctane,CC(C)CC(C)(C)C,-3.94,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
ethanethiol,CCS,isooctane,CC(C)CC(C)(C)C,-3.13,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,74.839,13.855,41.84,8.545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.976,10.355,0.0,0,0.0,122.671
1-propanethiol,CCCS,isooctane,CC(C)CC(C)(C)C,-3.78,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,96.878,16.362,56.629,12.322,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.908,10.329,0.0,0,0.0,147.148
chloroform,C(Cl)(Cl)Cl,isooctane,CC(C)CC(C)(C)C,-3.06,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
methylbenzoate,COC(=O)C1=CC=CC=C1,isooctane,CC(C)CC(C)(C)C,-6.71,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
nitromethane,C[N+](=O)[O-],isooctane,CC(C)CC(C)(C)C,-2.82,abs,1.9358,1.3915,0.0,0.0,26.38,0.0,0.0,0.0,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,isopropanol,CC(C)O,-4.5,abs,19.2645,1.3776,0.33,0.56,30.13,0.0,0.0,0.3136,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,isopropanol,CC(C)O,-4.38,abs,19.2645,1.3776,0.33,0.56,30.13,0.0,0.0,0.3136,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,isopropanol,CC(C)O,-4.84,abs,19.2645,1.3776,0.33,0.56,30.13,0.0,0.0,0.3136,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
isopropanol,CC(C)O,isopropanol,CC(C)O,-4.82,abs,19.2645,1.3776,0.33,0.56,30.13,0.0,0.0,0.3136,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
"1,4-dioxane",C1COCCO1,isopropanol,CC(C)O,-4.49,abs,19.2645,1.3776,0.33,0.56,30.13,0.0,0.0,0.3136,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,isopropanol,CC(C)O,-4.07,abs,19.2645,1.3776,0.33,0.56,30.13,0.0,0.0,0.3136,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],isopropanol,CC(C)O,-4.0,abs,19.2645,1.3776,0.33,0.56,30.13,0.0,0.0,0.3136,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
ethanol,CCO,isopropylbenzene,CC(C)C1=CC=CC=C1,-2.9,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
acetone,CC(=O)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-3.32,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-4.02,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-4.84,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-5.39,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-4.81,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-5.99,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,isopropylbenzene,CC(C)C1=CC=CC=C1,-4.23,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,isopropylbenzene,CC(C)C1=CC=CC=C1,-4.93,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
methylpropanoate,CC(C)C(=O)[O-],isopropylbenzene,CC(C)C1=CC=CC=C1,-4.19,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-4.22,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-4.78,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],isopropylbenzene,CC(C)C1=CC=CC=C1,-5.45,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],isopropylbenzene,CC(C)C1=CC=CC=C1,-5.36,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,isopropylbenzene,CC(C)C1=CC=CC=C1,-6.19,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,isopropylbenzene,CC(C)C1=CC=CC=C1,-6.13,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
butylamine,CCCCN,isopropylbenzene,CC(C)C1=CC=CC=C1,-4.06,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
water,O,isopropylbenzene,CC(C)C1=CC=CC=C1,-1.41,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
isopropylbenzene,CC(C)C1=CC=CC=C1,isopropylbenzene,CC(C)C1=CC=CC=C1,-6.04,abs,2.3712,1.4915,0.0,0.16,39.85,0.444889,0.0,0.0256,137.593,71.462,92.857,86.923,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.054
methylacetate,CC(=O)OC,isopropyltoluene,CC1=CC=C(C=C1)C(C)C,-3.32,abs,2.2322,1.4909,0.0,0.19,38.34,0.36,0.0,0.0361,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],isopropyltoluene,CC1=CC=C(C=C1)C(C)C,-4.14,abs,2.2322,1.4909,0.0,0.19,38.34,0.36,0.0,0.0361,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
methylpentanoate,CCC(C)CC(=O)[O-],isopropyltoluene,CC1=CC=C(C=C1)C(C)C,-5.33,abs,2.2322,1.4909,0.0,0.19,38.34,0.36,0.0,0.0361,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
methylhexanoate,CCCCCC(=O)OC,isopropyltoluene,CC1=CC=C(C=C1)C(C)C,-6.06,abs,2.2322,1.4909,0.0,0.19,38.34,0.36,0.0,0.0361,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,isopropyltoluene,CC1=CC=C(C=C1)C(C)C,-6.02,abs,2.2322,1.4909,0.0,0.19,38.34,0.36,0.0,0.0361,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
butylamine,CCCCN,isopropyltoluene,CC1=CC=C(C=C1)C(C)C,-4.22,abs,2.2322,1.4909,0.0,0.19,38.34,0.36,0.0,0.0361,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
n-octane,CCCCCCCC,mcresol,CC1=CC(=CC=C1)O,-4.02,abs,12.44,1.5438,0.57,0.34,51.37,0.5625,0.0,0.1156,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,mcresol,CC1=CC(=CC=C1)O,-4.58,abs,12.44,1.5438,0.57,0.34,51.37,0.5625,0.0,0.1156,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,mcresol,CC1=CC(=CC=C1)O,-5.58,abs,12.44,1.5438,0.57,0.34,51.37,0.5625,0.0,0.1156,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
m-cresol,CC1=CC(=CC=C1)O,mcresol,CC1=CC(=CC=C1)O,-8.4,abs,12.44,1.5438,0.57,0.34,51.37,0.5625,0.0,0.1156,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
"1,4-dioxane",C1COCCO1,mcresol,CC1=CC(=CC=C1)O,-6.82,abs,12.44,1.5438,0.57,0.34,51.37,0.5625,0.0,0.1156,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,mcresol,CC1=CC(=CC=C1)O,-5.98,abs,12.44,1.5438,0.57,0.34,51.37,0.5625,0.0,0.1156,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],mcresol,CC1=CC(=CC=C1)O,-4.73,abs,12.44,1.5438,0.57,0.34,51.37,0.5625,0.0,0.1156,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
phenol,C1=CC=C(C=C1)O,mesitylene,CC1=CC(=CC(=C1)C)C,-6.8,abs,2.265,1.4994,0.0,0.19,39.65,0.444889,0.0,0.0361,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
2-butanone,CCC(=O)C,mesitylene,CC1=CC(=CC(=C1)C)C,-3.95,abs,2.265,1.4994,0.0,0.19,39.65,0.444889,0.0,0.0361,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,mesitylene,CC1=CC(=CC(=C1)C)C,-4.8,abs,2.265,1.4994,0.0,0.19,39.65,0.444889,0.0,0.0361,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,mesitylene,CC1=CC(=CC(=C1)C)C,-5.34,abs,2.265,1.4994,0.0,0.19,39.65,0.444889,0.0,0.0361,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,mesitylene,CC1=CC(=CC(=C1)C)C,-4.77,abs,2.265,1.4994,0.0,0.19,39.65,0.444889,0.0,0.0361,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,mesitylene,CC1=CC(=CC(=C1)C)C,-5.99,abs,2.265,1.4994,0.0,0.19,39.65,0.444889,0.0,0.0361,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
mesitylene,CC1=CC(=CC(=C1)C)C,mesitylene,CC1=CC(=CC(=C1)C)C,-6.4,abs,2.265,1.4994,0.0,0.19,39.65,0.444889,0.0,0.0361,141.756,72.368,95.588,87.636,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,214.124
n-octane,CCCCCCCC,methoxyethanol,COCCO,-3.71,abs,17.2,1.4024,0.3,0.84,44.39,0.0,0.0,0.7056,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,methoxyethanol,COCCO,-4.49,abs,17.2,1.4024,0.3,0.84,44.39,0.0,0.0,0.7056,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,methoxyethanol,COCCO,-4.71,abs,17.2,1.4024,0.3,0.84,44.39,0.0,0.0,0.7056,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,methoxyethanol,COCCO,-4.91,abs,17.2,1.4024,0.3,0.84,44.39,0.0,0.0,0.7056,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,methoxyethanol,COCCO,-4.28,abs,17.2,1.4024,0.3,0.84,44.39,0.0,0.0,0.7056,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],methoxyethanol,COCCO,-5.06,abs,17.2,1.4024,0.3,0.84,44.39,0.0,0.0,0.7056,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,methylenechloride,C(Cl)Cl,-5.18,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,methylenechloride,C(Cl)Cl,-5.53,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,methylenechloride,C(Cl)Cl,-3.82,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
phenol,C1=CC=C(C=C1)O,methylenechloride,C(Cl)Cl,-7.5,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
p-cresol,CC1=CC=C(C=C1)O,methylenechloride,C(Cl)Cl,-7.71,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
"1,4-dioxane",C1COCCO1,methylenechloride,C(Cl)Cl,-5.33,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
thiophenol,C1=CC=C(C=C1)S,methylenechloride,C(Cl)Cl,-7.11,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,73.412,58.885,41.811,79.007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.756,8.864,0.0,0,0.0,166.053
dichloromethane,C(Cl)Cl,methylenechloride,C(Cl)Cl,-3.8,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,24.889,6.077,16.843,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,79.987,0.0,0.0,0.0,49.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.953
p-bromophenol,C1=CC(=CC=C1O)Br,methylenechloride,C(Cl)Cl,-9.09,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
water,O,methylenechloride,C(Cl)Cl,-2.63,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
nitromethane,C[N+](=O)[O-],methylenechloride,C(Cl)Cl,-5.05,abs,8.93,1.4242,0.1,0.05,39.15,0.0,0.444889,0.0025,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,methylformamide,CNC=O,-3.34,abs,181.5619,1.4319,0.4,0.55,55.4372,0.0,0.0,0.3025,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,methylformamide,CNC=O,-4.34,abs,181.5619,1.4319,0.4,0.55,55.4372,0.0,0.0,0.3025,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,methylformamide,CNC=O,-5.12,abs,181.5619,1.4319,0.4,0.55,55.4372,0.0,0.0,0.3025,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,methylformamide,CNC=O,-4.86,abs,181.5619,1.4319,0.4,0.55,55.4372,0.0,0.0,0.3025,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,methylformamide,CNC=O,-4.34,abs,181.5619,1.4319,0.4,0.55,55.4372,0.0,0.0,0.3025,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],methylformamide,CNC=O,-5.11,abs,181.5619,1.4319,0.4,0.55,55.4372,0.0,0.0,0.3025,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
N-methylformamide,CNC=O,methylformamide,CNC=O,-8.27,abs,181.5619,1.4319,0.4,0.55,55.4372,0.0,0.0,0.3025,62.521,25.384,32.768,0.0,0.0,5.503,9.705,0.0,11.305,33.154,2.723,0.0,23.761,0.0,0.0,15.157,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,117.169
methanol,CO,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-2.93,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
phenol,C1=CC=C(C=C1)O,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-7.86,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
o-cresol,CC1=CC=CC=C1O,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-8.16,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-7.29,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-8.13,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
aceticacid,CC(=O)O,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-4.78,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-5.38,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-5.84,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-6.47,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-7.26,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
aniline,C1=CC=C(C=C1)N,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-7.15,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-7.94,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
p-bromophenol,C1=CC(=CC=C1O)Br,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-9.76,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
nitromethane,C[N+](=O)[O-],nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-4.9,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
hydrogenperoxide,OO,nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],-5.45,abs,34.8091,1.5562,0.0,0.28,57.54,0.444889,0.0,0.0784,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
n-octane,CCCCCCCC,nitroethane,CC[N+](=O)[O-],-3.89,abs,28.2896,1.3917,0.02,0.33,46.25,0.0,0.0,0.1089,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,nitroethane,CC[N+](=O)[O-],-4.88,abs,28.2896,1.3917,0.02,0.33,46.25,0.0,0.0,0.1089,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,nitroethane,CC[N+](=O)[O-],-3.98,abs,28.2896,1.3917,0.02,0.33,46.25,0.0,0.0,0.1089,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,nitroethane,CC[N+](=O)[O-],-5.28,abs,28.2896,1.3917,0.02,0.33,46.25,0.0,0.0,0.1089,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,nitroethane,CC[N+](=O)[O-],-4.73,abs,28.2896,1.3917,0.02,0.33,46.25,0.0,0.0,0.1089,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitroethane,CC[N+](=O)[O-],nitroethane,CC[N+](=O)[O-],-5.53,abs,28.2896,1.3917,0.02,0.33,46.25,0.0,0.0,0.1089,61.013,13.574,41.161,8.445,0.0,4.144,0.0,0.0,1.893,13.064,0.0,0.0,50.979,0.0,0.0,0.0,0.0,30.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.71
nitromethane,C[N+](=O)[O-],nitroethane,CC[N+](=O)[O-],-5.35,abs,28.2896,1.3917,0.02,0.33,46.25,0.0,0.0,0.1089,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,nitromethane,C[N+](=O)[O-],-3.15,abs,36.5623,1.3817,0.06,0.31,52.58,0.0,0.0,0.0961,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,nitromethane,C[N+](=O)[O-],-4.52,abs,36.5623,1.3817,0.06,0.31,52.58,0.0,0.0,0.0961,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,nitromethane,C[N+](=O)[O-],-4.16,abs,36.5623,1.3817,0.06,0.31,52.58,0.0,0.0,0.0961,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,nitromethane,C[N+](=O)[O-],-5.46,abs,36.5623,1.3817,0.06,0.31,52.58,0.0,0.0,0.0961,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,nitromethane,C[N+](=O)[O-],-4.72,abs,36.5623,1.3817,0.06,0.31,52.58,0.0,0.0,0.0961,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],nitromethane,C[N+](=O)[O-],-5.38,abs,36.5623,1.3817,0.06,0.31,52.58,0.0,0.0,0.0961,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
g-butyrolactone,C1CC(=O)OC1,nitromethane,C[N+](=O)[O-],-5.45,abs,36.5623,1.3817,0.06,0.31,52.58,0.0,0.0,0.0961,76.215,24.755,51.393,21.694,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.773,0.0,0.0,21.267,8.181,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.743
methanol,CO,nonane,CCCCCCCCC,-1.29,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,nonane,CCCCCCCCC,-2.15,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,nonane,CCCCCCCCC,-2.76,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,nonane,CCCCCCCCC,-3.77,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,nonane,CCCCCCCCC,-3.92,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,nonane,CCCCCCCCC,-5.6,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,nonane,CCCCCCCCC,-4.97,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,nonane,CCCCCCCCC,-6.2,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
1-heptanol,CCCCCCCO,nonane,CCCCCCCCC,-5.62,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
2-butanone,CCC(=O)C,nonane,CCCCCCCCC,-3.2,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,nonane,CCCCCCCCC,-3.97,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,nonane,CCCCCCCCC,-4.59,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,nonane,CCCCCCCCC,-4.19,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,nonane,CCCCCCCCC,-5.24,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylacetate,CC(=O)OC,nonane,CCCCCCCCC,-3.02,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],nonane,CCCCCCCCC,-3.5,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,nonane,CCCCCCCCC,-3.45,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,nonane,CCCCCCCCC,-4.07,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],nonane,CCCCCCCCC,-4.85,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],nonane,CCCCCCCCC,-4.69,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,nonane,CCCCCCCCC,-5.51,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,nonane,CCCCCCCCC,-5.33,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,nonane,CCCCCCCCC,-1.98,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,nonane,CCCCCCCCC,-2.96,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,nonane,CCCCCCCCC,-3.55,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
n-nonane,CCCCCCCCC,nonane,CCCCCCCCC,-5.91,abs,1.9605,1.4054,0.0,0.0,32.21,0.0,0.0,0.0,229.437,38.753,154.361,36.476,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,268.19
benzene,C1=CC=CC=C1,nonanol,CCCCCCCCCO,-3.82,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,nonanol,CCCCCCCCCO,-4.34,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,nonanol,CCCCCCCCCO,-4.61,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
phenol,C1=CC=C(C=C1)O,nonanol,CCCCCCCCCO,-8.61,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
ethylamine,CCN,nonanol,CCCCCCCCCO,-4.02,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,nonanol,CCCCCCCCCO,-4.66,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,nonanol,CCCCCCCCCO,-5.35,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
2-methoxyethanol,COCCO,nonanol,CCCCCCCCCO,-5.61,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,97.4,18.828,56.778,5.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.503,9.266,0.0,0.696,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,147.731
p-bromophenol,C1=CC(=CC=C1O)Br,nonanol,CCCCCCCCCO,-10.36,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
1-nonanol,CCCCCCCCCO,nonanol,CCCCCCCCCO,-9.05,abs,8.5991,1.4333,0.37,0.48,40.14,0.0,0.0,0.2304,229.493,33.279,145.087,32.638,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.039,9.834,0.0,0.01,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,280.811
n-octane,CCCCCCCC,octane,CCCCCCCC,-5.28,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,octane,CCCCCCCC,-4.82,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
methanol,CO,octane,CCCCCCCC,-1.29,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,octane,CCCCCCCC,-2.15,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,octane,CCCCCCCC,-2.76,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,octane,CCCCCCCC,-3.69,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,octane,CCCCCCCC,-4.1,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,octane,CCCCCCCC,-5.47,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,octane,CCCCCCCC,-4.86,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,octane,CCCCCCCC,-6.16,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,octane,CCCCCCCC,-5.19,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,octane,CCCCCCCC,-6.19,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,octane,CCCCCCCC,-5.56,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
acetone,CC(=O)C,octane,CCCCCCCC,-2.46,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,octane,CCCCCCCC,-3.24,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,octane,CCCCCCCC,-3.97,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,octane,CCCCCCCC,-4.6,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,octane,CCCCCCCC,-4.21,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,octane,CCCCCCCC,-5.25,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylacetate,CC(=O)OC,octane,CCCCCCCC,-3.06,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],octane,CCCCCCCC,-3.57,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,octane,CCCCCCCC,-3.48,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,octane,CCCCCCCC,-4.09,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],octane,CCCCCCCC,-4.86,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],octane,CCCCCCCC,-4.8,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,octane,CCCCCCCC,-5.53,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,octane,CCCCCCCC,-5.36,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,octane,CCCCCCCC,-2.04,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,octane,CCCCCCCC,-3.0,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,octane,CCCCCCCC,-3.44,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
diethylamine,CCNCC,octane,CCCCCCCC,-3.42,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
2-methylpyrazine,CC1=NC=CN=C1,octane,CCCCCCCC,-4.7,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,74.327,52.449,50.184,38.678,0.0,27.702,0.0,0.0,20.426,89.28,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.478
aniline,C1=CC=C(C=C1)N,octane,CCCCCCCC,-4.84,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
1-nitropropane,CCC[N+](=O)[O-],octane,CCCCCCCC,-3.95,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
2-ethylpyrazine,CCC1=NC=CN=C1,octane,CCCCCCCC,-5.51,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,97.567,54.82,65.833,41.745,0.0,26.231,0.0,0.0,19.752,84.608,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.618
2-methylaniline,CC1=CC=CC=C1N,octane,CCCCCCCC,-6.06,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
3-methylaniline,CC1=CC(=CC=C1)N,octane,CCCCCCCC,-6.15,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,109.552,62.281,56.603,80.375,0.0,10.964,18.027,0.0,2.952,13.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.797
4-methylaniline,CC1=CC=C(C=C1)N,octane,CCCCCCCC,-6.0,abs,1.9406,1.3974,0.0,0.0,30.4273,0.0,0.0,0.0,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
methane,C,octanol,CCCCCCCCO,0.51,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,51.962,18.185,35.074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,70.146
ethane,CC,octanol,CCCCCCCCO,-0.64,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,77.127,20.282,51.988,12.452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,97.41
n-propane,CCC,octanol,CCCCCCCCO,-1.26,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,99.322,22.641,66.901,16.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.963
n-butane,CCCC,octanol,CCCCCCCCO,-1.86,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,121.047,25.309,81.503,19.955,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.356
n-pentane,CCCCC,octanol,CCCCCCCCO,-2.45,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,142.678,28.033,96.048,23.286,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.711
n-hexane,CCCCCC,octanol,CCCCCCCCO,-3.01,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,164.387,30.708,110.642,26.579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.095
n-heptane,CCCCCCC,octanol,CCCCCCCCO,-3.74,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,186.066,33.38,125.206,29.873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.446
n-octane,CCCCCCCC,octanol,CCCCCCCCO,-4.18,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
2-methylpropane,CC(C)C,octanol,CCCCCCCCO,-1.45,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,118.32,25.092,79.672,16.87,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.412
"2,2-dimethylpropane",CC(C)(C)C,octanol,CCCCCCCCO,-1.74,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,134.107,27.467,90.299,16.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.575
cyclopropane,C1CC1,octanol,CCCCCCCCO,-1.6,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,77.38,31.424,52.425,39.355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,108.805
cyclopentane,C1CCCC1,octanol,CCCCCCCCO,-2.65,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,124.527,24.945,83.907,30.304,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.472
cyclohexane,C1CCCCC1,octanol,CCCCCCCCO,-3.46,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,143.245,23.821,96.383,29.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.066
methylcyclohexane,CC1CCCCC1,octanol,CCCCCCCCO,-3.21,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,161.589,26.737,108.713,28.353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.326
ethene,C=C,octanol,CCCCCCCCO,-0.27,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,51.723,35.694,34.995,24.739,0.772,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,87.417
propene,CC=C,octanol,CCCCCCCCO,-1.14,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,74.931,37.922,50.57,32.046,0.352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,112.853
2-methylpropene,CC(=C)C,octanol,CCCCCCCCO,-2.03,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,94.876,40.715,63.97,33.705,0.1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.592
1-butene,CCC=C,octanol,CCCCCCCCO,-1.89,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,95.675,39.03,64.522,35.047,0.256,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.705
1-hexene,CCCCC=C,octanol,CCCCCCCCO,-2.94,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,141.892,44.947,95.596,41.148,0.3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,186.839
ethyne,C#C,octanol,CCCCCCCCO,-0.51,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,25.365,52.735,17.324,38.411,32.711,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,78.1
propyne,CC#C,octanol,CCCCCCCCO,-1.59,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,51.026,53.718,34.515,49.165,26.656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.744
1-pentyne,CCCC#C,octanol,CCCCCCCCO,-2.79,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.897,55.931,65.386,52.07,23.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.828
1-hexyne,CCCCC#C,octanol,CCCCCCCCO,-3.43,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,118.988,60.17,80.228,57.317,25.217,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.158
benzene,C1=CC=CC=C1,octanol,CCCCCCCCO,-3.72,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,octanol,CCCCCCCCO,-4.55,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,octanol,CCCCCCCCO,-5.08,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
o-xylene,CC1=CC=CC=C1C,octanol,CCCCCCCCO,-5.07,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,octanol,CCCCCCCCO,-5.25,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
p-xylene,CC1=CC=C(C=C1)C,octanol,CCCCCCCCO,-5.19,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,119.822,70.392,80.854,87.894,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.215
naphthalene,C1=CC=C2C=CC=CC2=C1,octanol,CCCCCCCCO,-6.97,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
anthracene,C1=CC=C2C=C3C=CC=CC3=CC2=C1,octanol,CCCCCCCCO,-10.47,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,119.955,126.748,81.154,183.971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,246.703
methanol,CO,octanol,CCCCCCCCO,-3.87,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,octanol,CCCCCCCCO,-4.36,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,2-ethanediol",C(CO)O,octanol,CCCCCCCCO,-7.44,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,73.853,10.474,33.926,6.484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.734,16.718,0.0,0.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,120.061
1-propanol,CCCO,octanol,CCCCCCCCO,-5.02,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
isopropanol,CC(C)O,octanol,CCCCCCCCO,-4.62,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
1-butanol,CCCCO,octanol,CCCCCCCCO,-5.71,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
t-butanol,CC(C)(C)O,octanol,CCCCCCCCO,-4.78,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,114.734,21.73,69.575,13.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.936,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.4
1-pentanol,CCCCCO,octanol,CCCCCCCCO,-6.4,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,octanol,CCCCCCCCO,-8.69,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,octanol,CCCCCCCCO,-7.06,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,octanol,CCCCCCCCO,-8.49,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,octanol,CCCCCCCCO,-8.2,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,octanol,CCCCCCCCO,-8.84,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,octanol,CCCCCCCCO,-7.75,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
1-decanol,CCCCCCCCCCO,octanol,CCCCCCCCO,-9.88,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,251.184,35.975,159.669,35.946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.031,9.837,0.0,0.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,305.19
tetrahydrofuran,C1CCOC1,octanol,CCCCCCCCO,-3.93,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,100.083,22.985,67.438,20.754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.223,0.0,0.0,0.086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,138.291
"1,4-dioxane",C1COCCO1,octanol,CCCCCCCCO,-4.89,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
diethylether,CCOCC,octanol,CCCCCCCCO,-2.89,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,115.628,27.976,77.884,17.249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.554,0.0,0.0,0.088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.159
"1,2-dimethoxyethane",COCCOC,octanol,CCCCCCCCO,-4.55,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,119.429,28.058,80.3,4.34,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.484,0.0,0.0,1.139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.971
t-butylmethylether,CC(C)(C)OC,octanol,CCCCCCCCO,-3.49,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,131.28,29.788,88.456,12.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.636,0.0,0.0,0.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.704
anisole,COC1=CC=CC=C1,octanol,CCCCCCCCO,-5.47,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
formaldehyde,C=O,octanol,CCCCCCCCO,-3.23,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
propanal,CCC=O,octanol,CCCCCCCCO,-4.13,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,75.106,25.462,50.508,18.63,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.721,0.0,0.0,15.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.289
butanal,CCCC=O,octanol,CCCCCCCCO,-4.62,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.399,27.462,64.833,21.603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.047,0.0,0.0,16.89,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.908
benzaldehyde,C1=CC=C(C=C1)C=O,octanol,CCCCCCCCO,-6.13,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetone,CC(=O)C,octanol,CCCCCCCCO,-3.15,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,octanol,CCCCCCCCO,-3.78,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
cyclopentanone,C1CCC(=O)C1,octanol,CCCCCCCCO,-5.01,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,100.59,26.5,67.774,32.443,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.059,0.0,0.0,16.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.149
2-pentanone,CCCC(=O)C,octanol,CCCCCCCCO,-4.35,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
3-pentanone,CCC(=O)CC,octanol,CCCCCCCCO,-4.36,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,119.981,31.638,80.826,28.323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.886,0.0,0.0,12.762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.504
2-hexanone,CCCCC(=O)C,octanol,CCCCCCCCO,-5.02,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,octanol,CCCCCCCCO,-4.53,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,octanol,CCCCCCCCO,-5.65,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
acetophenone,CC(=O)C1=CC=CC=C1,octanol,CCCCCCCCO,-6.74,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
aceticacid,CC(=O)O,octanol,CCCCCCCCO,-6.35,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,octanol,CCCCCCCCO,-6.86,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,octanol,CCCCCCCCO,-7.58,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,octanol,CCCCCCCCO,-8.22,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,octanol,CCCCCCCCO,-8.82,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,octanol,CCCCCCCCO,-3.54,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],octanol,CCCCCCCCO,-4.06,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,octanol,CCCCCCCCO,-4.06,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,octanol,CCCCCCCCO,-4.55,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],octanol,CCCCCCCCO,-5.13,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],octanol,CCCCCCCCO,-4.96,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
ethylamine,CCN,octanol,CCCCCCCCO,-4.09,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,octanol,CCCCCCCCO,-4.77,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,octanol,CCCCCCCCO,-3.6,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
piperazine,C1CNCCN1,octanol,CCCCCCCCO,-5.8,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,124.005,17.974,65.685,11.08,0.0,14.791,18.385,0.0,7.458,118.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.77
butylamine,CCCCN,octanol,CCCCCCCCO,-5.33,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
diethylamine,CCNCC,octanol,CCCCCCCCO,-4.75,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
dipropylamine,CCCNCCC,octanol,CCCCCCCCO,-6.02,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,167.771,31.177,105.439,23.011,0.0,7.438,7.779,0.0,2.828,59.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.386
pyridine,C1=CC=NC=C1,octanol,CCCCCCCCO,-5.34,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
2-methylpyrazine,CC1=NC=CN=C1,octanol,CCCCCCCCO,-5.87,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,74.327,52.449,50.184,38.678,0.0,27.702,0.0,0.0,20.426,89.28,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.478
aniline,C1=CC=C(C=C1)N,octanol,CCCCCCCCO,-6.71,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
2-methylpyridine,CC1=CC=CC=N1,octanol,CCCCCCCCO,-6.14,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,87.059,60.697,58.819,66.119,0.0,13.07,0.0,0.0,8.805,40.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.826
3-methylpyridine,CC1=CN=CC=C1,octanol,CCCCCCCCO,-6.4,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,86.387,59.712,58.331,60.997,0.0,14.271,0.0,0.0,11.34,47.033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.369
4-methylpyridine,CC1=CC=NC=C1,octanol,CCCCCCCCO,-6.6,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,86.159,59.714,58.183,60.545,0.0,14.371,0.0,0.0,11.549,47.455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.244
N-methylaniline,CNC1=CC=CC=C1,octanol,CCCCCCCCO,-6.94,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,107.197,68.003,64.401,78.808,0.0,6.219,8.312,0.0,6.771,35.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.419
acetonitrile,CC#N,octanol,CCCCCCCCO,-3.15,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,38.186,30.572,25.764,19.707,0.0,27.654,0.0,0.0,10.972,5.967,0.0,17.676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.412
propionitrile,CCC#N,octanol,CCCCCCCCO,-3.66,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,62.648,31.833,42.245,23.017,0.0,27.66,0.0,0.0,9.778,5.911,0.0,17.643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,122.141
benzonitrile,C1=CC=C(C=C1)C#N,octanol,CCCCCCCCO,-6.09,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
nitroethane,CC[N+](=O)[O-],octanol,CCCCCCCCO,-3.93,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,61.013,13.574,41.161,8.445,0.0,4.144,0.0,0.0,1.893,13.064,0.0,0.0,50.979,0.0,0.0,0.0,0.0,30.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.71
1-nitropropane,CCC[N+](=O)[O-],octanol,CCCCCCCCO,-4.44,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
2-nitropropane,CC(C)[N+](=O)[O-],octanol,CCCCCCCCO,-4.23,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,81.364,17.815,54.872,11.921,0.0,2.698,0.0,0.0,0.572,7.785,0.0,0.0,49.852,0.0,0.0,0.0,0.0,30.003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,151.728
1-nitrobutane,CCCC[N+](=O)[O-],octanol,CCCCCCCCO,-5.11,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,104.932,18.521,70.692,14.995,0.0,4.145,0.0,0.0,1.408,13.052,0.0,0.0,50.937,0.0,0.0,0.0,0.0,30.679,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.534
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],octanol,CCCCCCCCO,-6.63,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
2-methyl-1-nitrobenzene,CC1=CC=CC=C1[N+](=O)[O-],octanol,CCCCCCCCO,-6.8,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,79.721,62.033,53.894,80.751,0.0,3.956,0.0,0.0,2.548,4.706,0.0,0.0,45.324,0.0,0.0,0.0,0.0,27.231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.033
1-propanethiol,CCCS,octanol,CCCCCCCCO,-3.52,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.878,16.362,56.629,12.322,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.908,10.329,0.0,0,0.0,147.148
thiophenol,C1=CC=C(C=C1)S,octanol,CCCCCCCCO,-5.99,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,73.412,58.885,41.811,79.007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.756,8.864,0.0,0,0.0,166.053
dimethyldisulfide,CSSC,octanol,CCCCCCCCO,-4.24,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,72.013,19.537,48.588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.939,0.557,0.0,0,41.595,147.489
diethylsulfide,CCSCC,octanol,CCCCCCCCO,-4.09,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,121.423,25.883,81.829,15.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.165,0.061,0.0,0,0.0,172.471
thioanisole,CSC1=CC=CC=C1,octanol,CCCCCCCCO,-6.47,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,93.536,66.551,63.235,77.787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.437,0.645,0.0,0,0.0,187.524
2-methoxyethanol,COCCO,octanol,CCCCCCCCO,-5.83,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,97.4,18.828,56.778,5.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.503,9.266,0.0,0.696,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,147.731
morpholine,C1COCCN1,octanol,CCCCCCCCO,-5.99,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,110.676,19.354,65.554,11.944,0.0,7.482,9.228,0.0,3.817,59.923,0.0,0.0,14.031,0.0,0.0,0.091,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,151.543
m-hydroxybenzaldehyde,C1=CC(=CC(=C1)O)C=O,octanol,CCCCCCCCO,-11.39,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,70.134,66.484,39.182,83.897,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.448,8.618,0.0,20.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.066
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,octanol,CCCCCCCCO,-12.36,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
3-ethyl-2-methoxypyrazine,CCC1=NC=CN=C1OC,octanol,CCCCCCCCO,-6.85,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,120.1,60.151,81.042,38.435,0.0,23.059,0.0,0.0,17.45,74.19,4.869,0.0,8.303,0.0,0.0,2.653,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.613
"1,1-difluoroethane",CC(F)F,octanol,CCCCCCCCO,-1.13,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,50.573,12.519,34.099,7.836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.925,0.0,0.0,0.0,32.636,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.017
fluorobenzene,C1=CC=C(C=C1)F,octanol,CCCCCCCCO,-3.87,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
dichloromethane,C(Cl)Cl,octanol,CCCCCCCCO,-3.07,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,24.889,6.077,16.843,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,79.987,0.0,0.0,0.0,49.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.953
chloroform,C(Cl)(Cl)Cl,octanol,CCCCCCCCO,-3.81,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
chloroethane,CCCl,octanol,CCCCCCCCO,-2.58,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,62.704,14.506,42.299,8.995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.54,0.0,0.0,0.0,24.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,116.749
"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,octanol,CCCCCCCCO,-3.69,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,35.344,7.485,23.847,4.645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,107.837,0.0,0.0,0.0,66.567,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,150.666
"1,1,2-trichloroethane",C(C(Cl)Cl)Cl,octanol,CCCCCCCCO,-4.53,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,35.138,5.062,23.733,3.136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,111.933,0.0,0.0,0.0,69.273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.134
1-chloropropane,CCCCl,octanol,CCCCCCCCO,-3.06,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,84.867,16.875,57.205,12.673,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.478,0.0,0.0,0.0,24.117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.22
2-chloropropane,CC(C)Cl,octanol,CCCCCCCCO,-2.84,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,84.188,17.792,56.75,11.928,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.329,0.0,0.0,0.0,22.494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.309
"Z-1,2-dichloroethene",C(=C\Cl)\Cl,octanol,CCCCCCCCO,-3.71,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,25.742,22.122,17.445,15.337,0.545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.232,0.0,0.0,0.0,49.937,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,125.096
"E-1,2-dichloroethene",C(=C/Cl)\Cl,octanol,CCCCCCCCO,-3.61,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,24.753,21.436,16.776,14.879,0.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,80.666,0.0,0.0,0.0,51.794,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,126.855
trichloroethene,C(=C(Cl)Cl)Cl,octanol,CCCCCCCCO,-3.75,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,12.099,16.89,8.202,11.69,0.178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.366,0.0,0.0,0.0,73.941,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.354
chlorobenzene,C1=CC=C(C=C1)Cl,octanol,CCCCCCCCO,-5.0,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,2-dichlorobenzene",C1=CC=C(C(=C1)Cl)Cl,octanol,CCCCCCCCO,-6.01,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,49.843,54.399,33.75,73.044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.109,0.0,0.0,0.0,46.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.351
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,octanol,CCCCCCCCO,-5.67,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
bromomethane,CBr,octanol,CCCCCCCCO,-2.43,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,37.907,11.484,25.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.346,0.0,0.0,0.0,30.065,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.737
dibromomethane,C(Br)Br,octanol,CCCCCCCCO,-4.18,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,24.553,5.716,16.626,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,91.419,0.0,0.0,0.0,58.587,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.687
bromoform,C(Br)(Br)Br,octanol,CCCCCCCCO,-5.62,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,11.82,1.803,8.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.238,0.0,0.0,0.0,84.083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.86
bromoethane,CCBr,octanol,CCCCCCCCO,-2.9,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,62.341,14.355,42.067,8.904,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.335,0.0,0.0,0.0,28.477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,122.031
1-bromopropane,CCCBr,octanol,CCCCCCCCO,-3.42,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,84.578,16.678,57.021,12.511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.26,0.0,0.0,0.0,28.47,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.515
2-bromopropane,CC(C)Br,octanol,CCCCCCCCO,-3.4,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,83.775,17.542,56.475,11.744,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.02,0.0,0.0,0.0,26.665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.337
1-bromobutane,CCCCBr,octanol,CCCCCCCCO,-4.16,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,106.34,19.289,71.649,15.705,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.266,0.0,0.0,0.0,28.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.895
1-bromopentane,CCCCCBr,octanol,CCCCCCCCO,-4.68,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,127.982,21.977,86.197,19.002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.277,0.0,0.0,0.0,28.492,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.236
bromobenzene,C1=CC=C(C=C1)Br,octanol,CCCCCCCCO,-5.46,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
p-dibromobenzene,C1=CC(=CC=C1Br)Br,octanol,CCCCCCCCO,-7.47,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,48.027,52.77,32.526,70.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,89.162,0.0,0.0,0.0,58.349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,189.96
bromotrifluoromethane,C(F)(F)(F)Br,octanol,CCCCCCCCO,-0.75,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,1.702,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.74,0.0,45.079,0.0,48.372,0.0,28.816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,116.521
chlorodifluoromethane,C(F)(F)Cl,octanol,CCCCCCCCO,-1.97,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,12.799,4.335,8.642,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.028,39.808,0.0,0.0,33.111,24.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.969
tetrafluoromethane,C(F)(F)(F)F,octanol,CCCCCCCCO,1.5,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,2.502,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,95.922,0.0,0.0,0.0,66.664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,98.424
"1-bromo-1-chloro-2,2,2-trifluoroethane",C(C(F)(F)F)(Cl)Br,octanol,CCCCCCCCO,-3.27,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,11.774,1.713,7.958,1.049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.379,36.028,41.93,0.0,44.484,22.604,26.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,155.825
tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,octanol,CCCCCCCCO,-4.24,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,12.593,0.0,8.68,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,146.841,0.0,0.0,0.0,95.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.434
"1,1,2-trichloro-1,2,2-trifluoroethane",C(C(F)(Cl)Cl)(F)(F)Cl,octanol,CCCCCCCCO,-2.54,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,0.61,0.0,0.365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.053,104.2,0.0,0.0,42.102,65.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,165.863
"2,2,2-trifluoroethanol",C(C(F)(F)F)O,octanol,CCCCCCCCO,-4.81,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,38.417,5.447,16.584,3.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.72,9.835,0.0,0.595,0.0,0.0,0.0,68.171,0.0,0.0,0.0,46.987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,128.755
"1,1,1-trifluoropropan-2-ol",CC(C(F)(F)F)O,octanol,CCCCCCCCO,-5.12,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,56.887,10.183,31.09,7.022,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.258,7.681,0.0,0.442,0.0,0.0,0.0,63.784,0.0,0.0,0.0,43.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.112
"1,1,1,3,3,3-hexafluoropropan-2-ol",C(C(F)(F)F)(C(F)(F)F)O,octanol,CCCCCCCCO,-5.76,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,21.379,2.15,7.86,1.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.503,6.924,0.0,1.531,0.0,0.0,0.0,123.424,0.0,0.0,0.0,85.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,163.456
p-bromophenol,C1=CC(=CC=C1O)Br,octanol,CCCCCCCCO,-10.59,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
water,O,octanol,CCCCCCCCO,-4.43,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
trimethylphosphate,COP(=O)(OC)OC,octanol,CCCCCCCCO,-7.81,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,octanol,CCCCCCCCO,-8.88,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
piperidine,C1CCNCC1,octanol,CCCCCCCCO,-6.27,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,133.657,20.973,81.093,20.363,0.0,7.324,9.149,0.0,3.636,58.405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.954
methylamine,CN,octanol,CCCCCCCCO,-3.78,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
hydrazine,NN,octanol,CCCCCCCCO,-3.44,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,57.193,0.0,0.0,0.0,0.0,26.253,39.988,26.461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,83.445
2-ethylpyrazine,CCC1=NC=CN=C1,octanol,CCCCCCCCO,-6.4,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,97.567,54.82,65.833,41.745,0.0,26.231,0.0,0.0,19.752,84.608,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.618
1-octanol,CCCCCCCCO,octanol,CCCCCCCCO,-8.13,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,206.253,30.757,130.204,29.489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.057,0.0,0.031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,256.024
2-octanone,CCCCCCC(=O)C,octanol,CCCCCCCCO,-6.38,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,183.685,39.585,123.626,37.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.42,0.0,0.0,14.391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,245.69
methylbenzoate,COC(=O)C1=CC=CC=C1,octanol,CCCCCCCCO,-7.26,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
tetrahydropyran,C1CCOCC1,octanol,CCCCCCCCO,-4.21,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,120.527,22.399,81.097,21.416,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.907,0.0,0.0,0.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.833
thiophene,C1=CSC=C1,octanol,CCCCCCCCO,-3.89,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,51.513,47.85,34.925,48.139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.541,0.0,0.0,0,0.0,129.904
hydrogen,[HH],octanol,CCCCCCCCO,1.76,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,39.592,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,39.592
"1,1-dimethyl-3-phenylurea",CN(C)C(=O)NC1=CC=CC=C1,octanol,CCCCCCCCO,-13.12,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,131.612,85.943,85.074,79.936,0.0,7.685,3.931,0.0,26.265,48.335,3.745,0.0,17.217,0.0,0.0,10.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,242.457
9-methyladenine,CN1C=NC2=C(N=CN=C21)N,octanol,CCCCCCCCO,-13.56,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,87.839,59.137,41.539,19.108,0.0,53.23,18.483,0.0,86.708,170.081,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,200.205
"2,2'-dichlorobiphenyl",C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl,octanol,CCCCCCCCO,-9.41,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,99.338,97.964,67.239,134.462,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.917,0.0,0.0,0.0,43.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,265.218
"2,3-dichlorobiphenyl",C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl,octanol,CCCCCCCCO,-9.23,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.442,99.697,65.272,138.652,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.142,0.0,0.0,0.0,43.648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,264.281
3-bromopropene,C=CCBr,octanol,CCCCCCCCO,-3.3,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,60.808,31.371,41.109,26.861,0.332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.698,0.0,0.0,0.0,28.53,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,137.877
bromotoluene,CC1=CC=CC=C1Br,octanol,CCCCCCCCO,-6.36,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,84.63,61.13,57.242,81.269,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.429,0.0,0.0,0.0,28.27,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.189
difluorodichloromethane,C(F)(F)(Cl)Cl,octanol,CCCCCCCCO,-1.25,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,1.173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.398,76.561,0.0,0.0,31.426,47.971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,123.131
fluorotrichloromethane,C(F)(Cl)(Cl)Cl,octanol,CCCCCCCCO,-2.63,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,0.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.003,112.08,0.0,0.0,15.181,70.047,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.792
"2,6-dichlorobenzonitrile",C1=CC(=C(C(=C1)Cl)C#N)Cl,octanol,CCCCCCCCO,-9.18,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,37.059,61.755,25.1,77.712,0.0,27.666,0.0,0.0,6.981,6.226,0.0,17.609,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.214,0.0,0.0,0.0,47.049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.694
nitromethane,C[N+](=O)[O-],octanol,CCCCCCCCO,-3.51,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"N,N-dimethylformamide",CN(C)C=O,octanol,CCCCCCCCO,-6.14,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,80.121,33.106,53.926,0.0,0.0,2.587,0.0,0.0,14.552,30.271,1.279,0.0,23.597,0.0,0.0,15.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.411
N-methylformamide,CNC=O,octanol,CCCCCCCCO,-6.97,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,62.521,25.384,32.768,0.0,0.0,5.503,9.705,0.0,11.305,33.154,2.723,0.0,23.761,0.0,0.0,15.157,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,117.169
"N,N-dimethylacetamide",CC(=O)N(C)C,octanol,CCCCCCCCO,-7.48,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,100.209,35.161,67.541,10.114,0.0,2.684,0.0,0.0,11.512,30.729,1.316,0.0,21.985,0.0,0.0,13.778,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.038
4-ethylpyridine,CCC1=CC=NC=C1,octanol,CCCCCCCCO,-7.8,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,106.68,60.748,71.979,62.356,0.0,14.384,0.0,0.0,11.54,47.494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.812
pyrrole,C1=CNC=C1,octanol,CCCCCCCCO,-5.28,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,65.956,52.943,34.884,52.355,0.0,5.919,10.218,0.0,12.851,19.436,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.818
quinoline,C1=CC=C2C(=C1)C=CC=N2,octanol,CCCCCCCCO,-8.43,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,87.876,88.431,59.451,113.754,0.0,13.144,0.0,0.0,8.918,41.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,189.452
g-butyrolactone,C1CC(=O)OC1,octanol,CCCCCCCCO,-6.83,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,76.215,24.755,51.393,21.694,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.773,0.0,0.0,21.267,8.181,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.743
tetramethylsilane,C[Si](C)(C)C,octanol,CCCCCCCCO,-1.79,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,147.137,33.775,99.1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.378,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,186.29
urea,C(=O)(N)N,octanol,CCCCCCCCO,-10.93,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,53.761,9.436,0.0,0.0,0.0,21.272,37.678,0.0,17.138,30.45,10.386,0.0,25.348,0.0,0.0,16.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,109.818
benzamide,C1=CC=C(C=C1)C(=O)N,octanol,CCCCCCCCO,-11.77,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
2-methylaniline,CC1=CC=CC=C1N,octanol,CCCCCCCCO,-7.36,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
3-methylaniline,CC1=CC(=CC=C1)N,octanol,CCCCCCCCO,-7.57,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,109.552,62.281,56.603,80.375,0.0,10.964,18.027,0.0,2.952,13.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.797
4-methylaniline,CC1=CC=C(C=C1)N,octanol,CCCCCCCCO,-7.44,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
formamide,C(=O)N,octanol,CCCCCCCCO,-7.8,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,41.612,14.495,8.719,0.0,0.0,10.288,20.055,0.0,6.749,14.885,5.094,0.0,26.3,0.0,0.0,16.873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,92.695
2-pyrrolidinone,C1CC(=O)NC1,octanol,CCCCCCCCO,-8.85,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,90.237,24.684,51.3,21.424,0.0,6.037,9.897,0.0,6.35,32.963,2.972,0.0,26.215,0.0,0.0,16.747,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,147.172
N-methyl-2-pyrrolidinone,CN1CCCC1=O,octanol,CCCCCCCCO,-8.63,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,110.24,33.007,74.269,20.419,0.0,2.744,0.0,0.0,9.852,30.368,1.35,0.0,23.673,0.0,0.0,15.023,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,169.664
uracil,C1=CNC(=O)NC1=O,octanol,CCCCCCCCO,-15.13,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,51.772,40.908,17.338,28.257,0.0,10.573,18.337,0.0,26.523,36.135,7.699,0.0,50.978,0.0,0.0,32.65,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.231
5-fluorouracil,C1=C(C(=O)NC(=O)N1)F,octanol,CCCCCCCCO,-15.71,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,38.98,37.145,8.622,23.346,0.0,10.549,18.378,0.0,26.433,36.058,7.691,0.0,50.245,0.0,0.0,32.335,0.0,0.0,0.0,23.808,0.0,0.0,0.0,16.468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.727
5-trifluoromethyluracil,C1=C(C(=O)NC(=O)N1)C(F)(F)F,octanol,CCCCCCCCO,-15.51,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,36.548,34.28,6.984,22.489,0.0,10.534,18.358,0.0,25.875,35.993,7.678,0.0,47.654,0.0,0.0,30.745,0.0,0.0,0.0,63.986,0.0,0.0,0.0,44.081,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,193.002
5-chlorouracil,C1=C(C(=O)NC(=O)N1)Cl,octanol,CCCCCCCCO,-17.26,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,38.528,35.376,8.349,21.209,0.0,10.529,18.34,0.0,26.273,35.961,7.677,0.0,49.381,0.0,0.0,31.805,0.0,0.0,0.0,0.0,38.067,0.0,0.0,0.0,24.629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.88
5-bromouracil,C1=C(C(=O)NC(=O)N1)Br,octanol,CCCCCCCCO,-17.88,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,38.387,35.071,8.263,20.871,0.0,10.529,18.328,0.0,26.227,35.96,7.676,0.0,49.124,0.0,0.0,31.644,0.0,0.0,0.0,0.0,0.0,43.783,0.0,0.0,0.0,29.056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.894
acetylsalicylicacid,CC(=O)OC1=CC=CC=C1C(=O)O,octanol,CCCCCCCCO,-11.56,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,95.691,73.57,56.085,86.137,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.985,9.079,0.0,32.999,11.998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,232.246
butylparaben,CCCCOC(=O)C1=CC=C(C=C1)O,octanol,CCCCCCCCO,-13.59,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,161.78,79.932,100.983,95.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.455,8.587,0.0,20.361,7.697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,288.167
caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,octanol,CCCCCCCCO,-12.54,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,112.968,72.138,76.292,18.743,0.0,20.8,0.0,0.0,72.436,109.38,3.788,0.0,38.582,0.0,0.0,24.323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,244.488
diflunisal,C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O,octanol,CCCCCCCCO,-15.46,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,88.718,102.207,43.504,140.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.693,17.432,0.0,22.786,8.439,0.0,0.0,44.229,0.0,0.0,0.0,30.439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,286.846
ethylparaben,CCOC(=O)C1=CC=C(C=C1)O,octanol,CCCCCCCCO,-12.57,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,117.83,74.936,71.442,88.963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.516,8.582,0.0,20.382,7.693,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,239.283
hexachlorobenzene,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,octanol,CCCCCCCCO,-10.15,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,35.579,0.0,47.592,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,202.789,0.0,0.0,0.0,131.075,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,238.368
5-iodouracil,C1=C(C(=O)NC(=O)N1)I,octanol,CCCCCCCCO,-18.77,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,38.267,34.792,8.191,20.567,0.0,10.533,18.317,0.0,26.181,35.965,7.678,0.0,48.768,0.0,0.0,31.378,0.0,0.0,0.0,0.0,0.0,0.0,51.535,0.0,0.0,0.0,35.979,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,183.895
methylparaben,COC(=O)C1=CC=C(C=C1)O,octanol,CCCCCCCCO,-12.18,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,93.298,71.827,54.932,80.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.29,8.585,0.0,20.942,7.706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,213.416
naproxen,C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,octanol,CCCCCCCCO,-14.55,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,155.343,102.119,96.172,124.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.883,9.176,0.0,22.289,5.11,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,308.345
4-nitroaniline,C1=CC(=CC=C1N)[N+](=O)[O-],octanol,CCCCCCCCO,-11.35,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,70.092,54.415,29.897,73.029,0.0,14.694,18.182,0.0,5.79,18.394,0.0,0.0,48.84,0.0,0.0,0.0,0.0,29.294,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.041
octafluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,octanol,CCCCCCCCO,0.31,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,6.313,0.0,7.517,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,167.916,0.0,0.0,0.0,116.129,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,174.23
pentachloronitrobenzene,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],octanol,CCCCCCCCO,-11.55,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,0.0,33.483,0.0,44.857,0.0,0.641,0.0,0.0,1.62,0.773,0.0,0.0,50.575,0.0,0.0,0.0,0.0,30.562,0.0,0.0,168.961,0.0,0.0,0.0,109.403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,253.659
phthalimide,C1=CC=C2C(=C1)C(=O)NC2=O,octanol,CCCCCCCCO,-11.18,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,64.534,72.385,34.064,91.815,0.0,5.916,9.953,0.0,7.867,19.037,5.754,0.0,51.05,0.0,0.0,33.18,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,193.885
propylparaben,CCCOC(=O)C1=CC=C(C=C1)O,octanol,CCCCCCCCO,-13.52,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,139.962,77.303,86.323,92.721,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.47,8.58,0.0,20.338,7.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,263.734
sulfolane,C1CCS(=O)(=O)C1,octanol,CCCCCCCCO,-7.56,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,96.425,19.482,65.032,17.66,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.6,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.701,0.992,29.372,0,0.0,169.208
paracetamol,CC(=O)NC1=CC=C(C=C1)O,octanol,CCCCCCCCO,-15.46,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,100.92,72.571,53.814,84.487,0.0,5.151,6.47,0.0,6.547,16.172,2.529,0.0,38.835,8.607,0.0,17.094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,217.477
N-(3-hydroxyphenyl)acetamide,CC(=O)NC1=CC(=CC=C1)O,octanol,CCCCCCCCO,-14.93,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,102.055,72.036,54.388,84.149,0.0,5.058,6.699,0.0,6.602,15.878,2.478,0.0,38.654,8.579,0.0,17.287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,217.803
fenbufen,C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O,octanol,CCCCCCCCO,-17.12,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,152.335,123.726,95.103,168.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.811,8.259,0.0,33.098,8.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,337.871
N-(2-hydroxyphenyl)acetamide,CC(=O)NC1=CC=CC=C1O,octanol,CCCCCCCCO,-12.59,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,101.05,73.662,55.302,85.97,0.0,5.086,5.022,0.0,6.592,15.983,2.495,0.0,35.419,8.615,0.0,15.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,215.217
phenacetin,CCOC1=CC=C(C=C1)NC(=O)C,octanol,CCCCCCCCO,-13.07,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,145.659,83.927,92.089,90.315,0.0,5.151,6.455,0.0,6.536,16.176,2.529,0.0,31.244,0.0,0.0,15.662,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,265.981
2-methoxybenzoicacid,COC1=CC=CC=C1C(=O)O,octanol,CCCCCCCCO,-12.49,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,92.245,71.444,53.79,80.439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.179,9.004,0.0,21.681,8.392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.868
3-methoxybenzoicacid,COC1=CC=CC(=C1)C(=O)O,octanol,CCCCCCCCO,-11.69,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,90.413,70.272,52.43,78.799,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.752,9.132,0.0,22.857,8.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.437
tolfenamicacid,CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O,octanol,CCCCCCCCO,-13.76,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,125.257,113.777,74.296,147.89,0.0,3.318,1.916,0.0,5.073,10.203,0.0,0.0,34.634,9.016,0.0,16.968,8.303,0.0,0.0,0.0,35.536,0.0,0.0,0.0,22.527,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,312.522
flufenamicacid,C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F,octanol,CCCCCCCCO,-12.84,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,104.28,105.181,60.344,140.353,0.0,2.008,7.398,0.0,3.331,6.098,0.0,0.0,41.37,3.224,0.0,21.704,7.543,0.0,0.0,64.979,0.0,0.0,0.0,44.717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,317.817
iodobenzene,C1=CC=C(C=C1)I,octanol,CCCCCCCCO,-6.18,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
diiodomethane,C(I)I,octanol,CCCCCCCCO,-5.63,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,24.203,5.352,16.395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,106.976,0.0,0.0,0.0,72.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.531
iodomethane,CI,octanol,CCCCCCCCO,-3.07,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,37.624,11.357,25.458,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.273,0.0,0.0,0.0,37.367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.254
iodoethane,CCI,octanol,CCCCCCCCO,-3.45,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,61.983,14.173,41.83,8.788,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.155,0.0,0.0,0.0,35.596,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.312
2-iodopropane,CC(C)I,octanol,CCCCCCCCO,-4.4,abs,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,83.368,17.246,56.189,11.515,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.773,0.0,0.0,0.0,33.63,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,151.386
methanol,CO,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-1.73,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-2.34,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-3.47,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-3.9,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-4.93,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
1-hexanol,CCCCCCO,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-5.7,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
1-heptanol,CCCCCCCO,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-6.5,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
ethylamine,CCN,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-2.59,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-3.44,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-4.13,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
"1,2-dichlorobenzene",C1=CC=C(C(=C1)Cl)Cl,odichlorobenzene,C1=CC=C(C(=C1)Cl)Cl,-6.89,abs,9.9949,1.5515,0.0,0.04,52.72,0.5625,0.0625,0.0016,49.843,54.399,33.75,73.044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.109,0.0,0.0,0.0,46.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.351
phenol,C1=CC=C(C=C1)O,onitrotoluene,CC1=CC=CC=C1[N+](=O)[O-],-7.79,abs,25.6692,1.545,0.0,0.27,59.12,0.36,0.0,0.0729,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
aceticacid,CC(=O)O,onitrotoluene,CC1=CC=CC=C1[N+](=O)[O-],-4.68,abs,25.6692,1.545,0.0,0.27,59.12,0.36,0.0,0.0729,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,onitrotoluene,CC1=CC=CC=C1[N+](=O)[O-],-5.3,abs,25.6692,1.545,0.0,0.27,59.12,0.36,0.0,0.0729,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,onitrotoluene,CC1=CC=CC=C1[N+](=O)[O-],-5.76,abs,25.6692,1.545,0.0,0.27,59.12,0.36,0.0,0.0729,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
2-methyl-1-nitrobenzene,CC1=CC=CC=C1[N+](=O)[O-],onitrotoluene,CC1=CC=CC=C1[N+](=O)[O-],-8.04,abs,25.6692,1.545,0.0,0.27,59.12,0.36,0.0,0.0729,79.721,62.033,53.894,80.751,0.0,3.956,0.0,0.0,2.548,4.706,0.0,0.0,45.324,0.0,0.0,0.0,0.0,27.231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.033
p-bromophenol,C1=CC(=CC=C1O)Br,onitrotoluene,CC1=CC=CC=C1[N+](=O)[O-],-9.57,abs,25.6692,1.545,0.0,0.27,59.12,0.36,0.0,0.0729,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
methylacetate,CC(=O)OC,pentadecane,CCCCCCCCCCCCCCC,-2.82,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],pentadecane,CCCCCCCCCCCCCCC,-3.35,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,pentadecane,CCCCCCCCCCCCCCC,-3.37,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,pentadecane,CCCCCCCCCCCCCCC,-3.91,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],pentadecane,CCCCCCCCCCCCCCC,-4.59,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],pentadecane,CCCCCCCCCCCCCCC,-4.49,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,pentadecane,CCCCCCCCCCCCCCC,-5.35,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,pentadecane,CCCCCCCCCCCCCCC,-5.18,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
n-pentadecane,CCCCCCCCCCCCCCC,pentadecane,CCCCCCCCCCCCCCC,-9.91,abs,2.0333,1.4315,0.0,0.0,38.34,0.0,0.0,0.0,359.547,54.873,241.824,56.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,414.42
n-pentane,CCCCC,pentane,CCCCC,-3.35,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,142.678,28.033,96.048,23.286,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.711
methanol,CO,pentane,CCCCC,-1.29,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,pentane,CCCCC,-2.15,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,pentane,CCCCC,-2.76,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,pentane,CCCCC,-3.77,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,pentane,CCCCC,-3.92,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,pentane,CCCCC,-5.67,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,pentane,CCCCC,-4.97,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
1-heptanol,CCCCCCCO,pentane,CCCCC,-5.62,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
2-pentanone,CCCC(=O)C,pentane,CCCCC,-4.16,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,pentane,CCCCC,-4.79,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,pentane,CCCCC,-4.43,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,pentane,CCCCC,-5.4,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylacetate,CC(=O)OC,pentane,CCCCC,-3.13,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],pentane,CCCCC,-3.69,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,pentane,CCCCC,-3.69,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,pentane,CCCCC,-4.21,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],pentane,CCCCC,-4.96,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],pentane,CCCCC,-4.88,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,pentane,CCCCC,-5.67,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,pentane,CCCCC,-5.62,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,pentane,CCCCC,-2.18,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,pentane,CCCCC,-3.13,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
aniline,C1=CC=C(C=C1)N,pentane,CCCCC,-5.15,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
chloroform,C(Cl)(Cl)Cl,pentane,CCCCC,-3.26,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
bromoform,C(Br)(Br)Br,pentane,CCCCC,-4.83,abs,1.8371,1.3575,0.0,0.0,22.3,0.0,0.0,0.0,11.82,1.803,8.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.238,0.0,0.0,0.0,84.083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.86
benzene,C1=CC=CC=C1,pentanol,CCCCCO,-3.53,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,pentanol,CCCCCO,-4.25,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,pentanol,CCCCCO,-4.48,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
1-pentanol,CCCCCO,pentanol,CCCCCO,-7.92,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,pentanol,CCCCCO,-8.55,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
o-cresol,CC1=CC=CC=C1O,pentanol,CCCCCO,-8.57,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
p-cresol,CC1=CC=C(C=C1)O,pentanol,CCCCCO,-9.25,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
formaldehyde,C=O,pentanol,CCCCCO,-3.44,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
aceticacid,CC(=O)O,pentanol,CCCCCO,-6.65,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,pentanol,CCCCCO,-7.09,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,pentanol,CCCCCO,-7.74,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,pentanol,CCCCCO,-8.17,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,pentanol,CCCCCO,-8.99,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
ethylamine,CCN,pentanol,CCCCCO,-4.27,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,pentanol,CCCCCO,-4.88,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
butylamine,CCCCN,pentanol,CCCCCO,-5.55,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
diethylamine,CCNCC,pentanol,CCCCCO,-5.3,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
aniline,C1=CC=C(C=C1)N,pentanol,CCCCCO,-6.44,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
p-bromophenol,C1=CC(=CC=C1O)Br,pentanol,CCCCCO,-10.62,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
ammonia,N,pentanol,CCCCCO,-3.13,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
methylamine,CN,pentanol,CCCCCO,-3.95,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
hydrogenperoxide,OO,pentanol,CCCCCO,-7.46,abs,15.13,1.4101,0.37,0.48,36.5,0.0,0.0,0.2304,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
acetone,CC(=O)C,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-3.82,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-pentanone,CCCC(=O)C,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-5.1,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-5.55,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-5.26,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-6.15,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylacetate,CC(=O)OC,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-4.23,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
ethylacetate,CCOC(=O)C,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-4.56,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-5.06,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-5.59,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-5.52,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-6.21,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-6.16,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
butylamine,CCCCN,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-4.13,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-4.42,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,0.0,43.463,0.0,58.455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,136.833,0.0,0.0,0.0,94.818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,180.295
nitromethane,C[N+](=O)[O-],perfluorobenzene,C1(=C(C(=C(C(=C1F)F)F)F)F)F,-4.3,abs,2.029,1.3777,0.0,0.0,31.74,0.25,0.25,0.0,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,phenylether,C1=CC=C(C=C1)OC2=CC=CC=C2,-4.38,abs,3.73,1.5787,0.0,0.2,38.5,0.851929,0.0,0.04,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,phenylether,C1=CC=C(C=C1)OC2=CC=CC=C2,-4.86,abs,3.73,1.5787,0.0,0.2,38.5,0.851929,0.0,0.04,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,phenylether,C1=CC=C(C=C1)OC2=CC=CC=C2,-3.22,abs,3.73,1.5787,0.0,0.2,38.5,0.851929,0.0,0.04,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,phenylether,C1=CC=C(C=C1)OC2=CC=CC=C2,-4.83,abs,3.73,1.5787,0.0,0.2,38.5,0.851929,0.0,0.04,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,phenylether,C1=CC=C(C=C1)OC2=CC=CC=C2,-4.08,abs,3.73,1.5787,0.0,0.2,38.5,0.851929,0.0,0.04,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],phenylether,C1=CC=C(C=C1)OC2=CC=CC=C2,-4.19,abs,3.73,1.5787,0.0,0.2,38.5,0.851929,0.0,0.04,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,propanol,CCCO,-4.39,abs,20.5237,1.385,0.37,0.48,33.57,0.0,0.0,0.2304,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,propanol,CCCO,-4.47,abs,20.5237,1.385,0.37,0.48,33.57,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,propanol,CCCO,-5.01,abs,20.5237,1.385,0.37,0.48,33.57,0.0,0.0,0.2304,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,propanol,CCCO,-5.29,abs,20.5237,1.385,0.37,0.48,33.57,0.0,0.0,0.2304,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
"1,4-dioxane",C1COCCO1,propanol,CCCO,-4.61,abs,20.5237,1.385,0.37,0.48,33.57,0.0,0.0,0.2304,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,propanol,CCCO,-4.15,abs,20.5237,1.385,0.37,0.48,33.57,0.0,0.0,0.2304,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],propanol,CCCO,-4.04,abs,20.5237,1.385,0.37,0.48,33.57,0.0,0.0,0.2304,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,pyridine,C1=CC=NC=C1,-4.5,abs,12.9776,1.5095,0.0,0.52,52.62,0.693889,0.0,0.2704,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,pyridine,C1=CC=NC=C1,-5.1,abs,12.9776,1.5095,0.0,0.52,52.62,0.693889,0.0,0.2704,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,pyridine,C1=CC=NC=C1,-5.08,abs,12.9776,1.5095,0.0,0.52,52.62,0.693889,0.0,0.2704,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,pyridine,C1=CC=NC=C1,-5.14,abs,12.9776,1.5095,0.0,0.52,52.62,0.693889,0.0,0.2704,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,pyridine,C1=CC=NC=C1,-4.61,abs,12.9776,1.5095,0.0,0.52,52.62,0.693889,0.0,0.2704,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
pyridine,C1=CC=NC=C1,pyridine,C1=CC=NC=C1,-5.47,abs,12.9776,1.5095,0.0,0.52,52.62,0.693889,0.0,0.2704,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
nitromethane,C[N+](=O)[O-],pyridine,C1=CC=NC=C1,-5.11,abs,12.9776,1.5095,0.0,0.52,52.62,0.693889,0.0,0.2704,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
formaldehyde,C=O,secbutanol,CCC(C)O,-2.86,abs,15.9436,1.3978,0.33,0.56,32.44,0.0,0.0,0.3136,26.402,20.853,17.668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.717,0.0,0.0,17.46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,73.972
aceticacid,CC(=O)O,secbutanol,CCC(C)O,-6.81,abs,15.9436,1.3978,0.33,0.56,32.44,0.0,0.0,0.3136,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,secbutanol,CCC(C)O,-7.0,abs,15.9436,1.3978,0.33,0.56,32.44,0.0,0.0,0.3136,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,secbutanol,CCC(C)O,-7.34,abs,15.9436,1.3978,0.33,0.56,32.44,0.0,0.0,0.3136,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,secbutanol,CCC(C)O,-7.61,abs,15.9436,1.3978,0.33,0.56,32.44,0.0,0.0,0.3136,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,secbutanol,CCC(C)O,-8.11,abs,15.9436,1.3978,0.33,0.56,32.44,0.0,0.0,0.3136,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
butylamine,CCCCN,secbutanol,CCC(C)O,-5.52,abs,15.9436,1.3978,0.33,0.56,32.44,0.0,0.0,0.3136,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
water,O,secbutanol,CCC(C)O,-5.71,abs,15.9436,1.3978,0.33,0.56,32.44,0.0,0.0,0.3136,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
methylacetate,CC(=O)OC,secbutylbenzene,CCC(C)C1=CC=CC=C1,-3.91,abs,2.3446,1.4895,0.0,0.16,40.35,0.36,0.0,0.0256,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
ethylacetate,CCOC(=O)C,secbutylbenzene,CCC(C)C1=CC=CC=C1,-4.11,abs,2.3446,1.4895,0.0,0.16,40.35,0.36,0.0,0.0256,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,secbutylbenzene,CCC(C)C1=CC=CC=C1,-4.62,abs,2.3446,1.4895,0.0,0.16,40.35,0.36,0.0,0.0256,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
butylacetate,CCCCCC(=O)[O-],secbutylbenzene,CCC(C)C1=CC=CC=C1,-5.22,abs,2.3446,1.4895,0.0,0.16,40.35,0.36,0.0,0.0256,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
pentylacetate,CCCCCOC(=O)C,secbutylbenzene,CCC(C)C1=CC=CC=C1,-5.98,abs,2.3446,1.4895,0.0,0.16,40.35,0.36,0.0,0.0256,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
2-butanone,CCC(=O)C,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-3.94,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-4.72,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-5.27,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-4.79,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-5.88,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylacetate,CC(=O)OC,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-3.57,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-4.17,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-4.22,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-4.72,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-5.39,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-5.25,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-6.13,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-5.92,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
tbutylbenzene,CC(C)(C)C1=CC=CC=C1,tbutylbenzene,CC(C)(C)C1=CC=CC=C1,-6.43,abs,2.3447,1.4927,0.0,0.16,39.78,0.36,0.0,0.0256,150.263,72.568,101.396,85.256,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,222.831
phenol,C1=CC=C(C=C1)O,tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-6.1,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
acetone,CC(=O)C,tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-3.09,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
methylacetate,CC(=O)OC,tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-3.63,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-4.39,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-4.22,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-4.8,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-5.41,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-5.35,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
butylamine,CCCCN,tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-4.49,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,-5.39,abs,2.268,1.5053,0.0,0.0,45.19,0.0,0.444889,0.0,0.0,12.593,0.0,8.68,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,146.841,0.0,0.0,0.0,95.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.434
n-octane,CCCCCCCC,tetrahydrofuran,C1CCOC1,-5.39,abs,7.4257,1.405,0.0,0.48,39.44,0.0,0.0,0.2304,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,tetrahydrofuran,C1CCOC1,-5.5,abs,7.4257,1.405,0.0,0.48,39.44,0.0,0.0,0.2304,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,tetrahydrofuran,C1CCOC1,-4.56,abs,7.4257,1.405,0.0,0.48,39.44,0.0,0.0,0.2304,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
tetrahydrofuran,C1CCOC1,tetrahydrofuran,C1CCOC1,-4.25,abs,7.4257,1.405,0.0,0.48,39.44,0.0,0.0,0.2304,100.083,22.985,67.438,20.754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.223,0.0,0.0,0.086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,138.291
"1,4-dioxane",C1COCCO1,tetrahydrofuran,C1CCOC1,-5.17,abs,7.4257,1.405,0.0,0.48,39.44,0.0,0.0,0.2304,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,tetrahydrofuran,C1CCOC1,-4.54,abs,7.4257,1.405,0.0,0.48,39.44,0.0,0.0,0.2304,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],tetrahydrofuran,C1CCOC1,-5.09,abs,7.4257,1.405,0.0,0.48,39.44,0.0,0.0,0.2304,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
n-octane,CCCCCCCC,tetrahydrothiophenedioxide,C1CCSC1,-2.44,abs,43.9622,1.4833,0.0,0.88,87.49,0.0,0.0,0.7744,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,tetrahydrothiophenedioxide,C1CCSC1,-4.23,abs,43.9622,1.4833,0.0,0.88,87.49,0.0,0.0,0.7744,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,tetrahydrothiophenedioxide,C1CCSC1,-4.3,abs,43.9622,1.4833,0.0,0.88,87.49,0.0,0.0,0.7744,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,tetrahydrothiophenedioxide,C1CCSC1,-4.9,abs,43.9622,1.4833,0.0,0.88,87.49,0.0,0.0,0.7744,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,tetrahydrothiophenedioxide,C1CCSC1,-4.09,abs,43.9622,1.4833,0.0,0.88,87.49,0.0,0.0,0.7744,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
butylamine,CCCCN,tetrahydrothiophenedioxide,C1CCSC1,-4.25,abs,43.9622,1.4833,0.0,0.88,87.49,0.0,0.0,0.7744,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
nitromethane,C[N+](=O)[O-],tetrahydrothiophenedioxide,C1CCSC1,-5.28,abs,43.9622,1.4833,0.0,0.88,87.49,0.0,0.0,0.7744,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
ethanol,CCO,tetralin,C1CCC2=CC=CC=C2C1,-1.54,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
acetone,CC(=O)C,tetralin,C1CCC2=CC=CC=C2C1,-2.54,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,tetralin,C1CCC2=CC=CC=C2C1,-3.12,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,tetralin,C1CCC2=CC=CC=C2C1,-3.99,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,tetralin,C1CCC2=CC=CC=C2C1,-4.64,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,tetralin,C1CCC2=CC=CC=C2C1,-4.19,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,tetralin,C1CCC2=CC=CC=C2C1,-5.33,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
water,O,tetralin,C1CCC2=CC=CC=C2C1,0.07,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
tetralin,C1CCC2=CC=CC=C2C1,tetralin,C1CCC2=CC=CC=C2C1,-7.55,abs,2.771,1.5413,0.0,0.19,47.74,0.36,0.0,0.0361,144.709,67.137,97.557,94.9,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.846
n-octane,CCCCCCCC,toluene,CC1=CC=CC=C1,-5.38,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,toluene,CC1=CC=CC=C1,-5.12,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
methanol,CO,toluene,CC1=CC=CC=C1,-2.18,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,toluene,CC1=CC=CC=C1,-3.33,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,toluene,CC1=CC=CC=C1,-3.71,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,toluene,CC1=CC=CC=C1,-4.31,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,toluene,CC1=CC=CC=C1,-5.17,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,toluene,CC1=CC=CC=C1,-6.93,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,toluene,CC1=CC=CC=C1,-6.12,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,toluene,CC1=CC=CC=C1,-7.43,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
p-cresol,CC1=CC=C(C=C1)O,toluene,CC1=CC=CC=C1,-7.56,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,toluene,CC1=CC=CC=C1,-6.75,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,toluene,CC1=CC=CC=C1,-4.91,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,toluene,CC1=CC=CC=C1,-4.27,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,toluene,CC1=CC=CC=C1,-5.02,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,toluene,CC1=CC=CC=C1,-5.6,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,toluene,CC1=CC=CC=C1,-5.0,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,toluene,CC1=CC=CC=C1,-6.3,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
aceticacid,CC(=O)O,toluene,CC1=CC=CC=C1,-4.0,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,toluene,CC1=CC=CC=C1,-4.57,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,toluene,CC1=CC=CC=C1,-5.24,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,toluene,CC1=CC=CC=C1,-5.89,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,toluene,CC1=CC=CC=C1,-6.97,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,toluene,CC1=CC=CC=C1,-3.81,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],toluene,CC1=CC=CC=C1,-4.62,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,toluene,CC1=CC=CC=C1,-4.41,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,toluene,CC1=CC=CC=C1,-5.0,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],toluene,CC1=CC=CC=C1,-5.65,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],toluene,CC1=CC=CC=C1,-5.57,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,toluene,CC1=CC=CC=C1,-6.38,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,toluene,CC1=CC=CC=C1,-6.41,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,toluene,CC1=CC=CC=C1,-2.67,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,toluene,CC1=CC=CC=C1,-2.68,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
propylamine,CCCN,toluene,CC1=CC=CC=C1,-3.51,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,toluene,CC1=CC=CC=C1,-2.71,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
butylamine,CCCCN,toluene,CC1=CC=CC=C1,-4.33,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
diethylamine,CCNCC,toluene,CC1=CC=CC=C1,-3.75,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
dipropylamine,CCCNCCC,toluene,CC1=CC=CC=C1,-5.24,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,167.771,31.177,105.439,23.011,0.0,7.438,7.779,0.0,2.828,59.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.386
pyridine,C1=CC=NC=C1,toluene,CC1=CC=CC=C1,-5.13,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,toluene,CC1=CC=CC=C1,-6.69,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
1-nitropropane,CCC[N+](=O)[O-],toluene,CC1=CC=CC=C1,-5.25,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
p-bromophenol,C1=CC(=CC=C1O)Br,toluene,CC1=CC=CC=C1,-8.7,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
ammonia,N,toluene,CC1=CC=CC=C1,-2.38,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
water,O,toluene,CC1=CC=CC=C1,-1.69,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
methylamine,CN,toluene,CC1=CC=CC=C1,-2.65,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
methylbenzoate,COC(=O)C1=CC=CC=C1,toluene,CC1=CC=CC=C1,-7.96,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
nitromethane,C[N+](=O)[O-],toluene,CC1=CC=CC=C1,-4.31,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
g-butyrolactone,C1CC(=O)OC1,toluene,CC1=CC=CC=C1,-4.7,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,76.215,24.755,51.393,21.694,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.773,0.0,0.0,21.267,8.181,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.743
4-methylaniline,CC1=CC=C(C=C1)N,toluene,CC1=CC=CC=C1,-7.39,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
hydrogenperoxide,OO,toluene,CC1=CC=CC=C1,-3.14,abs,2.3741,1.4961,0.0,0.14,40.2,0.734449,0.0,0.0196,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
methanol,CO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-4.16,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-4.57,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-5.42,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-6.28,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-6.69,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
1-hexanol,CCCCCCO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-7.68,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
1-heptanol,CCCCCCCO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-7.98,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
aceticacid,CC(=O)O,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-7.11,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-7.73,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-8.29,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-8.82,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
ethylamine,CCN,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-3.29,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
propylamine,CCCN,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-3.98,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
aniline,C1=CC=C(C=C1)N,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-7.6,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
2-methoxyethanol,COCCO,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-6.14,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,97.4,18.828,56.778,5.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.503,9.266,0.0,0.696,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,147.731
water,O,tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,-4.69,abs,8.1781,1.4224,0.0,1.21,27.55,0.0,0.0,1.4641,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
n-octane,CCCCCCCC,triethylamine,CCN(CC)CC,-5.62,abs,2.3832,1.401,0.0,0.79,29.1,0.0,0.0,0.6241,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,triethylamine,CCN(CC)CC,-4.98,abs,2.3832,1.401,0.0,0.79,29.1,0.0,0.0,0.6241,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethanol,CCO,triethylamine,CCN(CC)CC,-4.02,abs,2.3832,1.401,0.0,0.79,29.1,0.0,0.0,0.6241,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,4-dioxane",C1COCCO1,triethylamine,CCN(CC)CC,-4.41,abs,2.3832,1.401,0.0,0.79,29.1,0.0,0.0,0.6241,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
2-butanone,CCC(=O)C,triethylamine,CCN(CC)CC,-3.86,abs,2.3832,1.401,0.0,0.79,29.1,0.0,0.0,0.6241,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
nitromethane,C[N+](=O)[O-],triethylamine,CCN(CC)CC,-3.63,abs,2.3832,1.401,0.0,0.79,29.1,0.0,0.0,0.6241,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
triethylamine,CCN(CC)CC,triethylamine,CCN(CC)CC,-4.44,abs,2.3832,1.401,0.0,0.79,29.1,0.0,0.0,0.6241,154.429,33.668,103.954,20.541,0.0,3.367,0.0,0.0,4.419,45.724,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.464
2-butanone,CCC(=O)C,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-3.97,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-4.83,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-5.39,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-4.8,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-6.01,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
methylacetate,CC(=O)OC,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-3.58,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],trimethylbenzene,CC1=C(C(=CC=C1)C)C,-4.14,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
methylpentanoate,CCC(C)CC(=O)[O-],trimethylbenzene,CC1=C(C(=CC=C1)C)C,-5.41,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
methylhexanoate,CCCCCC(=O)OC,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-6.16,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-6.09,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
trimethylbenzene,CC1=C(C(=CC=C1)C)C,trimethylbenzene,CC1=C(C(=CC=C1)C)C,-6.47,abs,2.3653,1.5048,0.0,0.19,42.03,0.444889,0.0,0.0361,135.929,72.72,91.656,89.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.649
benzene,C1=CC=CC=C1,undecane,CCCCCCCCCCC,-4.05,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,undecane,CCCCCCCCCCC,-4.81,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,undecane,CCCCCCCCCCC,-5.44,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
butylamine,CCCCN,undecane,CCCCCCCCCCC,-3.55,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
chloroform,C(Cl)(Cl)Cl,undecane,CCCCCCCCCCC,-3.42,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,undecane,CCCCCCCCCCC,-3.82,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,35.344,7.485,23.847,4.645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,107.837,0.0,0.0,0.0,66.567,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,150.666
"E-1,2-dichloroethene",C(=C/Cl)\Cl,undecane,CCCCCCCCCCC,-3.6,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,24.753,21.436,16.776,14.879,0.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,80.666,0.0,0.0,0.0,51.794,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,126.855
trichloroethene,C(=C(Cl)Cl)Cl,undecane,CCCCCCCCCCC,-3.87,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,12.099,16.89,8.202,11.69,0.178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.366,0.0,0.0,0.0,73.941,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.354
chlorobenzene,C1=CC=C(C=C1)Cl,undecane,CCCCCCCCCCC,-5.12,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,2-dichlorobenzene",C1=CC=C(C(=C1)Cl)Cl,undecane,CCCCCCCCCCC,-6.11,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,49.843,54.399,33.75,73.044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.109,0.0,0.0,0.0,46.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.351
bromoform,C(Br)(Br)Br,undecane,CCCCCCCCCCC,-4.84,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,11.82,1.803,8.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.238,0.0,0.0,0.0,84.083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.86
tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,undecane,CCCCCCCCCCC,-4.63,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,0.0,12.593,0.0,8.68,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,146.841,0.0,0.0,0.0,95.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.434
n-undecane,CCCCCCCCCCC,undecane,CCCCCCCCCCC,-7.22,abs,1.991,1.4398,0.0,0.0,34.85,0.0,0.0,0.0,294.492,46.812,198.092,46.379,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,341.304
methane,C,water,O,2.0,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,51.962,18.185,35.074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,70.146
ethane,CC,water,O,1.83,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,77.127,20.282,51.988,12.452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,97.41
n-propane,CCC,water,O,1.96,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,99.322,22.641,66.901,16.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.963
n-butane,CCCC,water,O,2.08,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,121.047,25.309,81.503,19.955,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.356
n-pentane,CCCCC,water,O,2.33,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,142.678,28.033,96.048,23.286,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.711
n-hexane,CCCCCC,water,O,2.49,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,164.387,30.708,110.642,26.579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.095
n-heptane,CCCCCCC,water,O,2.62,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,186.066,33.38,125.206,29.873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.446
n-octane,CCCCCCCC,water,O,2.89,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
2-methylpropane,CC(C)C,water,O,2.32,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,118.32,25.092,79.672,16.87,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.412
"2,2-dimethylpropane",CC(C)(C)C,water,O,2.5,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,134.107,27.467,90.299,16.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.575
2-methylpentane,CCCC(C)C,water,O,2.52,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,156.27,30.4,105.207,23.216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,186.67
"2,4-dimethylpentane",CC(C)CC(C)C,water,O,2.88,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,172.054,33.033,115.807,22.95,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,205.086
"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,water,O,2.85,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,182.802,35.275,123.065,23.077,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,218.077
cyclopropane,C1CC1,water,O,0.75,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,77.38,31.424,52.425,39.355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,108.805
cyclopentane,C1CCCC1,water,O,1.2,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,124.527,24.945,83.907,30.304,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.472
cyclohexane,C1CCCCC1,water,O,1.23,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,143.245,23.821,96.383,29.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.066
methylcyclohexane,CC1CCCCC1,water,O,1.71,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,161.589,26.737,108.713,28.353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.326
"cis-1,2-dimethylcyclohexane",C[C@@H]1CCCC[C@@H]1C,water,O,1.58,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,173.123,29.346,116.507,28.11,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.47
ethene,C=C,water,O,1.27,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,51.723,35.694,34.995,24.739,0.772,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,87.417
propene,CC=C,water,O,1.27,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,74.931,37.922,50.57,32.046,0.352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,112.853
2-methylpropene,CC(=C)C,water,O,1.16,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,94.876,40.715,63.97,33.705,0.1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.592
1-butene,CCC=C,water,O,1.38,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,95.675,39.03,64.522,35.047,0.256,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.705
cyclopentene,C1CC=CC1,water,O,0.56,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,101.683,39.462,68.563,50.376,0.135,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.145
1-pentene,CCCC=C,water,O,1.66,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,117.087,41.852,78.913,37.98,0.234,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.939
E-2-pentene,CC/C=C/C,water,O,1.34,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,121.125,42.219,81.604,41.772,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,163.344
1-hexene,CCCCC=C,water,O,1.68,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,141.892,44.947,95.596,41.148,0.3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,186.839
ethyne,C#C,water,O,-0.01,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,25.365,52.735,17.324,38.411,32.711,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,78.1
propyne,CC#C,water,O,-0.31,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,51.026,53.718,34.515,49.165,26.656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.744
1-butyne,CCC#C,water,O,-0.16,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,75.419,55.046,50.949,50.913,25.257,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,130.466
1-pentyne,CCCC#C,water,O,0.01,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.897,55.931,65.386,52.07,23.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.828
1-hexyne,CCCCC#C,water,O,0.29,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,118.988,60.17,80.228,57.317,25.217,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.158
benzene,C1=CC=CC=C1,water,O,-0.87,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,77.548,65.297,52.481,87.613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,142.845
toluene,CC1=CC=CC=C1,water,O,-0.89,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
ethylbenzene,CCC1=CC=CC=C1,water,O,-0.8,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,121.589,68.862,82.09,87.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.451
o-xylene,CC1=CC=CC=C1C,water,O,-0.9,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,114.595,70.264,77.341,88.953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.859
m-xylene,CC1=CC(=CC=C1)C,water,O,-0.84,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,119.554,70.474,80.676,88.017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.028
p-xylene,CC1=CC=C(C=C1)C,water,O,-0.81,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,119.822,70.392,80.854,87.894,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.215
naphthalene,C1=CC=C2C=CC=CC2=C1,water,O,-2.39,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,98.761,96.028,66.823,135.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.789
anthracene,C1=CC=C2C=C3C=CC=CC3=CC2=C1,water,O,-4.23,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,119.955,126.748,81.154,183.971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,246.703
methanol,CO,water,O,-5.11,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,water,O,-5.01,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
"1,2-ethanediol",C(CO)O,water,O,-9.3,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,73.853,10.474,33.926,6.484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.734,16.718,0.0,0.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,120.061
1-propanol,CCCO,water,O,-4.83,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
isopropanol,CC(C)O,water,O,-4.76,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.348,18.269,56.984,12.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.93,8.387,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,132.546
1-butanol,CCCCO,water,O,-4.72,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
t-butanol,CC(C)(C)O,water,O,-4.51,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,114.734,21.73,69.575,13.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.936,8.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.4
cyclopentanol,C1CCC(C1)O,water,O,-5.49,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,118.931,20.928,73.802,25.403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.877,6.732,0.0,0.002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.735
1-pentanol,CCCCCO,water,O,-4.47,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,water,O,-6.62,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,water,O,-4.36,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,water,O,-5.87,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,water,O,-5.49,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,water,O,-6.14,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,water,O,-4.24,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
tetrahydrofuran,C1CCOC1,water,O,-3.47,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,100.083,22.985,67.438,20.754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.223,0.0,0.0,0.086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,138.291
"1,4-dioxane",C1COCCO1,water,O,-5.05,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
diethylether,CCOCC,water,O,-1.76,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,115.628,27.976,77.884,17.249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.554,0.0,0.0,0.088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.159
"1,2-dimethoxyethane",COCCOC,water,O,-4.84,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,119.429,28.058,80.3,4.34,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.484,0.0,0.0,1.139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.971
t-butylmethylether,CC(C)(C)OC,water,O,-2.21,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,131.28,29.788,88.456,12.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.636,0.0,0.0,0.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.704
anisole,COC1=CC=CC=C1,water,O,-2.45,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,95.456,68.582,64.505,79.037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.457,0.0,0.0,3.299,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.496
acetaldehyde,CC=O,water,O,-3.5,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,51.137,23.229,34.381,14.542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.05,0.0,0.0,16.902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,100.417
propanal,CCC=O,water,O,-3.44,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,75.106,25.462,50.508,18.63,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.721,0.0,0.0,15.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.289
butanal,CCCC=O,water,O,-3.18,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.399,27.462,64.833,21.603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.047,0.0,0.0,16.89,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.908
pentanal,CCCCC=O,water,O,-3.03,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,118.886,30.591,79.93,24.734,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.688,0.0,0.0,15.35,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.165
benzaldehyde,C1=CC=C(C=C1)C=O,water,O,-4.02,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,72.554,71.432,48.992,90.541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.091,0.0,0.0,15.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,168.078
acetone,CC(=O)C,water,O,-3.85,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,water,O,-3.64,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
cyclopentanone,C1CCC(=O)C1,water,O,-4.68,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,100.59,26.5,67.774,32.443,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.059,0.0,0.0,16.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.149
2-pentanone,CCCC(=O)C,water,O,-3.53,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
3-pentanone,CCC(=O)CC,water,O,-3.41,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,119.981,31.638,80.826,28.323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.886,0.0,0.0,12.762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.504
2-hexanone,CCCCC(=O)C,water,O,-3.29,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,water,O,-2.89,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,water,O,-3.04,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
4-heptanone,CCCC(=O)CCC,water,O,-2.93,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,163.914,36.702,110.351,34.067,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.824,0.0,0.0,12.715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,220.44
acetophenone,CC(=O)C1=CC=CC=C1,water,O,-4.58,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,92.659,73.893,62.626,95.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.358,0.0,0.0,14.284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.909
5-nonanone,CCCCC(=O)CCCC,water,O,-2.67,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,207.366,42.001,139.558,40.572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.8,0.0,0.0,12.702,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,269.167
aceticacid,CC(=O)O,water,O,-6.7,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,water,O,-6.47,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,water,O,-6.36,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,water,O,-6.16,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,water,O,-6.21,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,water,O,-3.32,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],water,O,-2.93,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,water,O,-3.1,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,water,O,-2.86,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],water,O,-2.57,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],water,O,-2.55,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,water,O,-2.49,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,water,O,-2.45,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,water,O,-4.5,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,water,O,-4.29,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
azetidine,C1CNC1,water,O,-5.56,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,91.38,22.427,52.224,18.048,0.0,10.178,9.7,0.0,6.132,79.573,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,123.985
propylamine,CCCN,water,O,-4.39,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,water,O,-3.23,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
pyrrolidine,C1CCNC1,water,O,-5.48,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,112.492,21.245,67.367,19.323,0.0,9.565,8.754,0.0,4.324,75.335,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.302
piperazine,C1CNCCN1,water,O,-7.4,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,124.005,17.974,65.685,11.08,0.0,14.791,18.385,0.0,7.458,118.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.77
butylamine,CCCCN,water,O,-4.29,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,132.847,19.503,71.584,15.978,0.0,11.893,18.504,0.0,1.624,38.554,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.243
diethylamine,CCNCC,water,O,-4.07,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
N-methylpiperazine,CN1CCNCC1,water,O,-7.77,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,141.129,23.989,85.984,9.564,0.0,12.545,9.205,0.0,10.019,130.835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.663
pentylamine,CCCCCN,water,O,-4.1,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,154.498,22.18,86.156,19.278,0.0,11.905,18.487,0.0,1.622,38.585,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.583
"N,N'-dimethylpiperazine",CN1CCN(CC1)C,water,O,-7.58,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,158.288,30.044,106.338,8.052,0.0,10.293,0.0,0.0,12.589,143.807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,198.625
dipropylamine,CCCNCCC,water,O,-3.66,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,167.771,31.177,105.439,23.011,0.0,7.438,7.779,0.0,2.828,59.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.386
pyridine,C1=CC=NC=C1,water,O,-4.7,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
2-methylpyrazine,CC1=NC=CN=C1,water,O,-5.57,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,74.327,52.449,50.184,38.678,0.0,27.702,0.0,0.0,20.426,89.28,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.478
aniline,C1=CC=C(C=C1)N,water,O,-5.49,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
2-methylpyridine,CC1=CC=CC=N1,water,O,-4.63,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,87.059,60.697,58.819,66.119,0.0,13.07,0.0,0.0,8.805,40.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.826
3-methylpyridine,CC1=CN=CC=C1,water,O,-4.77,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,86.387,59.712,58.331,60.997,0.0,14.271,0.0,0.0,11.34,47.033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.369
4-methylpyridine,CC1=CC=NC=C1,water,O,-4.94,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,86.159,59.714,58.183,60.545,0.0,14.371,0.0,0.0,11.549,47.455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.244
N-methylaniline,CNC1=CC=CC=C1,water,O,-4.68,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,107.197,68.003,64.401,78.808,0.0,6.219,8.312,0.0,6.771,35.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.419
"2,4-dimethylpyridine",CC1=CC(=NC=C1)C,water,O,-4.86,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,108.451,63.026,73.18,65.917,0.0,13.134,0.0,0.0,8.782,41.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.612
"2,5-dimethylpyridine",CC1=CN=C(C=C1)C,water,O,-4.72,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,108.959,62.922,73.512,66.262,0.0,13.055,0.0,0.0,8.54,40.871,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.935
"2,6-dimethylpyridine",CC1=NC(=CC=C1)C,water,O,-4.6,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,109.515,63.96,73.928,71.414,0.0,11.808,0.0,0.0,6.037,35.09,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,185.283
acetonitrile,CC#N,water,O,-3.89,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,38.186,30.572,25.764,19.707,0.0,27.654,0.0,0.0,10.972,5.967,0.0,17.676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.412
propionitrile,CCC#N,water,O,-3.85,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,62.648,31.833,42.245,23.017,0.0,27.66,0.0,0.0,9.778,5.911,0.0,17.643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,122.141
benzonitrile,C1=CC=C(C=C1)C#N,water,O,-4.1,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,63.101,76.123,42.72,93.795,0.0,27.673,0.0,0.0,9.459,6.175,0.0,17.568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.898
nitroethane,CC[N+](=O)[O-],water,O,-3.71,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,61.013,13.574,41.161,8.445,0.0,4.144,0.0,0.0,1.893,13.064,0.0,0.0,50.979,0.0,0.0,0.0,0.0,30.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.71
1-nitropropane,CCC[N+](=O)[O-],water,O,-3.34,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,83.214,15.902,56.095,11.816,0.0,4.143,0.0,0.0,1.401,13.05,0.0,0.0,50.916,0.0,0.0,0.0,0.0,30.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.175
2-nitropropane,CC(C)[N+](=O)[O-],water,O,-3.14,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,81.364,17.815,54.872,11.921,0.0,2.698,0.0,0.0,0.572,7.785,0.0,0.0,49.852,0.0,0.0,0.0,0.0,30.003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,151.728
1-nitrobutane,CCCC[N+](=O)[O-],water,O,-3.08,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,104.932,18.521,70.692,14.995,0.0,4.145,0.0,0.0,1.408,13.052,0.0,0.0,50.937,0.0,0.0,0.0,0.0,30.679,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.534
nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],water,O,-4.12,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,59.174,59.766,40.072,80.285,0.0,4.186,0.0,0.0,2.693,5.029,0.0,0.0,48.728,0.0,0.0,0.0,0.0,29.302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.855
2-methyl-1-nitrobenzene,CC1=CC=CC=C1[N+](=O)[O-],water,O,-3.59,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,79.721,62.033,53.894,80.751,0.0,3.956,0.0,0.0,2.548,4.706,0.0,0.0,45.324,0.0,0.0,0.0,0.0,27.231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.033
methanethiol,CS,water,O,-1.24,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,51.937,10.673,25.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.378,10.742,0.0,0,0.0,97.988
ethanethiol,CCS,water,O,-1.3,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,74.839,13.855,41.84,8.545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.976,10.355,0.0,0,0.0,122.671
1-propanethiol,CCCS,water,O,-1.05,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.878,16.362,56.629,12.322,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.908,10.329,0.0,0,0.0,147.148
thiophenol,C1=CC=C(C=C1)S,water,O,-2.55,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,73.412,58.885,41.811,79.007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.756,8.864,0.0,0,0.0,166.053
dimethylsulfide,CSC,water,O,-1.54,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,73.655,19.143,49.679,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.721,0.438,0.0,0,0.0,122.518
dimethyldisulfide,CSSC,water,O,-1.83,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,72.013,19.537,48.588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.939,0.557,0.0,0,41.595,147.489
diethylsulfide,CCSCC,water,O,-1.43,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,121.423,25.883,81.829,15.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.165,0.061,0.0,0,0.0,172.471
dipropylsulfide,CCCSCCC,water,O,-1.27,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,165.368,30.932,111.374,23.347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.044,0.032,0.0,0,0.0,221.345
thioanisole,CSC1=CC=CC=C1,water,O,-2.73,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,93.536,66.551,63.235,77.787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.437,0.645,0.0,0,0.0,187.524
2-methoxyethanol,COCCO,water,O,-6.77,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,97.4,18.828,56.778,5.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.503,9.266,0.0,0.696,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,147.731
2-methoxyethanamine,COCCN,water,O,-6.55,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,110.262,18.303,56.303,4.795,0.0,11.716,18.552,0.0,1.746,38.316,0.0,0.0,12.828,0.0,0.0,0.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.109
butenyne,C=CC#C,water,O,0.04,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,50.887,70.239,34.518,67.433,25.923,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.126
morpholine,C1COCCN1,water,O,-7.17,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,110.676,19.354,65.554,11.944,0.0,7.482,9.228,0.0,3.817,59.923,0.0,0.0,14.031,0.0,0.0,0.091,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,151.543
m-hydroxybenzaldehyde,C1=CC(=CC(=C1)O)C=O,water,O,-9.51,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,70.134,66.484,39.182,83.897,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.448,8.618,0.0,20.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.066
p-hydroxybenzaldehyde,C1=CC(=CC=C1C=O)O,water,O,-10.48,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,70.02,66.531,39.114,84.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.406,8.601,0.0,20.513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.958
fluoromethane,CF,water,O,-0.22,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,39.044,13.237,26.325,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.16,0.0,0.0,0.0,17.652,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,78.441
"1,1-difluoroethane",CC(F)F,water,O,-0.11,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,50.573,12.519,34.099,7.836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.925,0.0,0.0,0.0,32.636,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.017
fluorobenzene,C1=CC=C(C=C1)F,water,O,-0.78,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,63.896,61.31,43.258,82.369,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.306,0.0,0.0,0.0,16.704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.511
chloromethane,CCl,water,O,-0.56,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,38.211,11.586,25.827,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.445,0.0,0.0,0.0,25.559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,91.242
dichloromethane,C(Cl)Cl,water,O,-1.36,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,24.889,6.077,16.843,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,79.987,0.0,0.0,0.0,49.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.953
chloroform,C(Cl)(Cl)Cl,water,O,-1.07,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,12.133,2.165,8.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.899,0.0,0.0,0.0,71.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.197
chloroethane,CCCl,water,O,-0.63,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,62.704,14.506,42.299,8.995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.54,0.0,0.0,0.0,24.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,116.749
"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,water,O,-0.25,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,35.344,7.485,23.847,4.645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,107.837,0.0,0.0,0.0,66.567,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,150.666
"1,1,2-trichloroethane",C(C(Cl)Cl)Cl,water,O,-1.95,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,35.138,5.062,23.733,3.136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,111.933,0.0,0.0,0.0,69.273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.134
1-chloropropane,CCCCl,water,O,-0.27,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,84.867,16.875,57.205,12.673,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.478,0.0,0.0,0.0,24.117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.22
2-chloropropane,CC(C)Cl,water,O,-0.25,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,84.188,17.792,56.75,11.928,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.329,0.0,0.0,0.0,22.494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.309
chloroethene,C=CCl,water,O,-0.59,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,38.111,28.662,25.812,19.905,1.336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.454,0.0,0.0,0.0,25.844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,107.226
3-chloropropene,C=CCCl,water,O,-0.57,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,60.486,32.329,40.862,28.404,0.661,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.07,0.0,0.0,0.0,22.822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.885
"Z-1,2-dichloroethene",C(=C\Cl)\Cl,water,O,-1.17,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,25.742,22.122,17.445,15.337,0.545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.232,0.0,0.0,0.0,49.937,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,125.096
"E-1,2-dichloroethene",C(=C/Cl)\Cl,water,O,-0.76,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,24.753,21.436,16.776,14.879,0.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,80.666,0.0,0.0,0.0,51.794,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,126.855
trichloroethene,C(=C(Cl)Cl)Cl,water,O,-0.39,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,12.099,16.89,8.202,11.69,0.178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.366,0.0,0.0,0.0,73.941,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.354
chlorobenzene,C1=CC=C(C=C1)Cl,water,O,-1.12,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,62.984,59.436,42.641,79.804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.791,0.0,0.0,0.0,24.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.211
"1,2-dichlorobenzene",C1=CC=C(C(=C1)Cl)Cl,water,O,-1.36,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,49.843,54.399,33.75,73.044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.109,0.0,0.0,0.0,46.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.351
"1,4-dichlorobenzene",C1=CC(=CC=C1Cl)Cl,water,O,-1.01,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,48.537,53.463,32.87,71.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.616,0.0,0.0,0.0,49.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,179.616
bromomethane,CBr,water,O,-0.82,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,37.907,11.484,25.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.346,0.0,0.0,0.0,30.065,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,96.737
dibromomethane,C(Br)Br,water,O,-2.11,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,24.553,5.716,16.626,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,91.419,0.0,0.0,0.0,58.587,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.687
bromoform,C(Br)(Br)Br,water,O,-1.98,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,11.82,1.803,8.009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.238,0.0,0.0,0.0,84.083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.86
bromoethane,CCBr,water,O,-0.7,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,62.341,14.355,42.067,8.904,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.335,0.0,0.0,0.0,28.477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,122.031
1-bromopropane,CCCBr,water,O,-0.56,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,84.578,16.678,57.021,12.511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.26,0.0,0.0,0.0,28.47,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.515
2-bromopropane,CC(C)Br,water,O,-0.48,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,83.775,17.542,56.475,11.744,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.02,0.0,0.0,0.0,26.665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,144.337
1-bromobutane,CCCCBr,water,O,-0.41,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,106.34,19.289,71.649,15.705,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.266,0.0,0.0,0.0,28.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.895
1-bromopentane,CCCCCBr,water,O,-0.08,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,127.982,21.977,86.197,19.002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.277,0.0,0.0,0.0,28.492,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,195.236
bromobenzene,C1=CC=C(C=C1)Br,water,O,-1.46,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,62.724,59.089,42.466,79.334,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.564,0.0,0.0,0.0,29.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.377
p-dibromobenzene,C1=CC(=CC=C1Br)Br,water,O,-2.3,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,48.027,52.77,32.526,70.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,89.162,0.0,0.0,0.0,58.349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,189.96
bromotrifluoromethane,C(F)(F)(F)Br,water,O,1.79,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,1.702,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.74,0.0,45.079,0.0,48.372,0.0,28.816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,116.521
chlorofluoromethane,C(F)Cl,water,O,-0.77,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,25.436,7.6,17.18,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.874,40.601,0.0,0.0,16.984,25.214,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,98.511
chlorodifluoromethane,C(F)(F)Cl,water,O,-0.5,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,12.799,4.335,8.642,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.028,39.808,0.0,0.0,33.111,24.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.969
tetrafluoromethane,C(F)(F)(F)F,water,O,3.16,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,2.502,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,95.922,0.0,0.0,0.0,66.664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,98.424
"1-bromo-1-chloro-2,2,2-trifluoroethane",C(C(F)(F)F)(Cl)Br,water,O,-0.13,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,11.774,1.713,7.958,1.049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.379,36.028,41.93,0.0,44.484,22.604,26.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,155.825
1-bromo-2-chloroethane,C(CBr)Cl,water,O,-1.95,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,48.324,8.259,32.648,5.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.405,45.136,0.0,0.0,24.104,28.519,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,141.124
"1-bromo-1,2,2,2-tetrafluoroethane",C(C(F)(F)F)(F)Br,water,O,0.52,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,12.153,2.547,8.201,1.562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,87.853,0.0,42.826,0.0,60.591,0.0,27.432,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,145.379
tetrachloroethene,C(=C(Cl)Cl)(Cl)Cl,water,O,0.05,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,12.593,0.0,8.68,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,146.841,0.0,0.0,0.0,95.108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.434
"1-chloro-2,2,2-trifluoroethane",C(C(F)(F)F)Cl,water,O,0.06,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,24.354,4.917,16.447,3.051,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.538,38.064,0.0,0.0,46.572,23.719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.873
"1,1,2-trichloro-1,2,2-trifluoroethane",C(C(F)(Cl)Cl)(F)(F)Cl,water,O,1.77,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,0.61,0.0,0.365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.053,104.2,0.0,0.0,42.102,65.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,165.863
"2,2,2-trifluoroethanol",C(C(F)(F)F)O,water,O,-4.31,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,38.417,5.447,16.584,3.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.72,9.835,0.0,0.595,0.0,0.0,0.0,68.171,0.0,0.0,0.0,46.987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,128.755
"1,1,1-trifluoropropan-2-ol",CC(C(F)(F)F)O,water,O,-4.16,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,56.887,10.183,31.09,7.022,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.258,7.681,0.0,0.442,0.0,0.0,0.0,63.784,0.0,0.0,0.0,43.919,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.112
"1,1,1,3,3,3-hexafluoropropan-2-ol",C(C(F)(F)F)(C(F)(F)F)O,water,O,-3.77,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,21.379,2.15,7.86,1.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.503,6.924,0.0,1.531,0.0,0.0,0.0,123.424,0.0,0.0,0.0,85.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,163.456
bis(2-chloroethyl)sulfide,C(CCl)SCCCl,water,O,-3.92,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,92.977,13.854,62.731,8.579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.786,0.0,0.0,0.0,48.304,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.246,0.004,0.0,0,0.0,210.862
p-bromophenol,C1=CC(=CC=C1O)Br,water,O,-7.13,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
ammonia,N,water,O,-4.29,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,44.788,0.0,0.0,0.0,0.0,17.444,31.315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,62.232
water,O,water,O,-6.31,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
phosphine,P,water,O,0.6,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,45.163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.35,33.742,0.0,0.0,0.0,0.0,0,0.0,77.513
trimethylphosphate,COP(=O)(OC)OC,water,O,-8.7,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,106.348,32.312,71.742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.634,0.0,38.683,0.0,0.0,0.0,0,0.0,195.858
triethylphosphate,CCOP(=O)(OCC)OCC,water,O,-7.8,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,179.39,41.555,120.898,25.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.609,0.0,35.105,0.0,0.0,0.0,0,0.0,272.981
diethyldisulfide,CCSSCC,water,O,-1.63,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,116.268,26.993,78.349,16.667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.248,1.408,0.0,0,36.601,192.51
piperidine,C1CCNCC1,water,O,-5.11,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,133.657,20.973,81.093,20.363,0.0,7.324,9.149,0.0,3.636,58.405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.954
N-methylmorpholine,CN1CCOCC1,water,O,-6.34,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,127.953,25.35,86.007,10.394,0.0,5.152,0.0,0.0,6.369,71.916,0.0,0.0,14.105,0.0,0.0,0.143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.561
methylamine,CN,water,O,-4.56,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
hydrazine,NN,water,O,-6.26,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,57.193,0.0,0.0,0.0,0.0,26.253,39.988,26.461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,83.445
2-ethylpyrazine,CCC1=NC=CN=C1,water,O,-5.51,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,97.567,54.82,65.833,41.745,0.0,26.231,0.0,0.0,19.752,84.608,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.618
acetamide,CC(=O)N,water,O,-9.71,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,63.737,17.985,24.864,11.153,0.0,10.183,18.852,0.0,3.805,13.311,5.014,0.0,25.349,0.0,0.0,16.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,117.254
1-octanol,CCCCCCCCO,water,O,-4.09,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,206.253,30.757,130.204,29.489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.057,0.0,0.031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,256.024
octanal,CCCCCCCC=O,water,O,-2.29,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,183.934,38.65,123.662,34.633,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.679,0.0,0.0,15.342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,246.263
methyloctanoate,CCCCCCCC(=O)OC,water,O,-2.04,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,206.556,43.473,139.044,30.816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.407,0.0,0.0,16.94,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,282.436
2-octanone,CCCCCCC(=O)C,water,O,-2.88,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,183.685,39.585,123.626,37.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.42,0.0,0.0,14.391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,245.69
methylbenzoate,COC(=O)C1=CC=CC=C1,water,O,-3.91,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,95.863,76.752,64.816,87.154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.902,0.0,0.0,16.187,7.725,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.517
tetrahydropyran,C1CCOCC1,water,O,-3.12,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,120.527,22.399,81.097,21.416,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.907,0.0,0.0,0.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,156.833
thiophene,C1=CSC=C1,water,O,-1.42,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,51.513,47.85,34.925,48.139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.541,0.0,0.0,0,0.0,129.904
hydrogen,[HH],water,O,2.33,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,39.592,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,39.592
"1,1-dimethyl-3-phenylurea",CN(C)C(=O)NC1=CC=CC=C1,water,O,-9.63,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,131.612,85.943,85.074,79.936,0.0,7.685,3.931,0.0,26.265,48.335,3.745,0.0,17.217,0.0,0.0,10.797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,242.457
9-methyladenine,CN1C=NC2=C(N=CN=C21)N,water,O,-13.6,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,87.839,59.137,41.539,19.108,0.0,53.23,18.483,0.0,86.708,170.081,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,200.205
1-methylthymine,CC1=CN(C(=O)NC1=O)C,water,O,-10.4,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,92.878,51.469,54.066,28.861,0.0,7.75,8.914,0.0,28.448,39.451,6.313,0.0,46.158,0.0,0.0,29.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,198.255
hexafluoroethane,C(C(F)(F)F)(F)(F)F,water,O,3.94,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,1.579,0.0,0.956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,132.851,0.0,0.0,0.0,92.044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.43
octafluoropropane,C(C(F)(F)F)(C(F)(F)F)(F)F,water,O,4.28,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,1.464,0.0,0.918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,163.377,0.0,0.0,0.0,113.013,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,164.841
"1,1,1,2-tetrachloroethane",C(C(Cl)(Cl)Cl)Cl,water,O,-1.15,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,22.643,3.262,15.288,2.003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,140.871,0.0,0.0,0.0,87.458,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.776
hexachloroethane,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,water,O,-1.4,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,0.165,0.0,0.097,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,193.581,0.0,0.0,0.0,120.567,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,193.745
2-chlorobutane,CCC(C)Cl,water,O,0.07,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,103.278,20.493,69.599,15.466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.223,0.0,0.0,0.0,21.173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.993
1-chloropentane,CCCCCCl,water,O,0.07,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,128.316,22.157,86.41,19.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.477,0.0,0.0,0.0,24.118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,189.95
2-chloropentane,CCCC(C)Cl,water,O,0.07,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,126.523,24.018,85.21,19.024,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.996,0.0,0.0,0.0,21.072,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,185.536
o-chlorotoluene,CC1=CC=CC=C1Cl,water,O,-1.15,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,83.613,62.417,56.498,81.068,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.575,0.0,0.0,0.0,22.58,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.605
"2,2'-dichlorobiphenyl",C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl,water,O,-2.73,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,99.338,97.964,67.239,134.462,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.917,0.0,0.0,0.0,43.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,265.218
"2,3-dichlorobiphenyl",C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl,water,O,-2.45,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.442,99.697,65.272,138.652,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.142,0.0,0.0,0.0,43.648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,264.281
3-bromopropene,C=CCBr,water,O,-0.86,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,60.808,31.371,41.109,26.861,0.332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.698,0.0,0.0,0.0,28.53,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,137.877
bromotoluene,CC1=CC=CC=C1Br,water,O,-2.37,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,84.63,61.13,57.242,81.269,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.429,0.0,0.0,0.0,28.27,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,191.189
p-bromotoluene,CC1=CC=C(C=C1)Br,water,O,-1.39,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,83.873,61.601,56.66,79.412,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.625,0.0,0.0,0.0,29.136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,190.098
difluorodichloromethane,C(F)(F)(Cl)Cl,water,O,1.69,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,1.173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.398,76.561,0.0,0.0,31.426,47.971,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,123.131
fluorotrichloromethane,C(F)(Cl)(Cl)Cl,water,O,0.82,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,0.709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.003,112.08,0.0,0.0,15.181,70.047,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.792
bromotrichloromethane,C(Cl)(Cl)(Cl)Br,water,O,-0.93,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,0.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,108.408,42.217,0.0,0.0,67.642,26.712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,150.962
"3,5-dibromo-4-hydroxybenzonitrile",C1=C(C=C(C(=C1Br)O)Br)C#N,water,O,-9.0,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,31.281,60.569,15.366,72.875,0.0,27.673,0.0,0.0,9.488,6.199,0.0,17.568,15.916,6.123,0.0,5.525,0.0,0.0,0.0,0.0,0.0,84.407,0.0,0.0,0.0,55.444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.846
"2,6-dichlorobenzonitrile",C1=CC(=C(C(=C1)Cl)C#N)Cl,water,O,-5.22,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,37.059,61.755,25.1,77.712,0.0,27.666,0.0,0.0,6.981,6.226,0.0,17.609,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.214,0.0,0.0,0.0,47.049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.694
"2,6-dichlorothiobenzamide",C1=CC(=C(C(=C1)Cl)C(=S)N)Cl,water,O,-10.81,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,63.69,47.584,25.049,64.63,0.0,8.921,18.71,0.0,0.68,11.628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,71.266,0.0,0.0,0.0,45.523,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.396,0.0,0.0,0,0.0,230.857
"3,4-dimethylpyridine",CC1=C(C=NC=C1)C,water,O,-5.22,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,102.555,62.061,69.179,61.965,0.0,14.346,0.0,0.0,11.298,47.332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.962
nitromethane,C[N+](=O)[O-],water,O,-3.95,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
"3,5-dimethylpyridine",CC1=CC(=CN=C1)C,water,O,-4.84,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,108.103,61.99,72.909,61.219,0.0,14.243,0.0,0.0,11.079,46.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.335
4-ethylpyridine,CCC1=CC=NC=C1,water,O,-4.74,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,106.68,60.748,71.979,62.356,0.0,14.384,0.0,0.0,11.54,47.494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,181.812
tetramethylsilane,C[Si](C)(C)C,water,O,3.04,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,147.137,33.775,99.1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.378,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,186.29
methylhydrazine,CNN,water,O,-5.31,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,79.78,9.905,25.701,0.0,0.0,20.108,29.067,19.271,4.141,31.697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,109.793
"1,1-dimethylhydrazine",CN(C)N,water,O,-4.48,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.337,17.367,47.712,0.0,0.0,17.117,17.729,11.763,7.275,55.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,130.821
urea,C(=O)(N)N,water,O,-13.8,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,53.761,9.436,0.0,0.0,0.0,21.272,37.678,0.0,17.138,30.45,10.386,0.0,25.348,0.0,0.0,16.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,109.818
benzamide,C1=CC=C(C=C1)C(=O)N,water,O,-10.9,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,83.708,65.935,40.019,86.14,0.0,9.751,17.232,0.0,3.729,12.851,4.792,0.0,22.99,0.0,0.0,14.563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.384
2-methylaniline,CC1=CC=CC=C1N,water,O,-5.56,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,105.734,62.748,56.082,81.678,0.0,10.228,15.888,0.0,2.939,12.837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.71
3-methylaniline,CC1=CC(=CC=C1)N,water,O,-5.67,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,109.552,62.281,56.603,80.375,0.0,10.964,18.027,0.0,2.952,13.834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.797
4-methylaniline,CC1=CC=C(C=C1)N,water,O,-5.55,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
N-ethylaniline,CCNC1=CC=CC=C1,water,O,-4.62,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,127.151,71.47,77.915,85.845,0.0,4.965,8.246,0.0,4.773,27.076,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,203.586
"N,N-dimethylaniline",CN(C)C1=CC=CC=C1,water,O,-3.58,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,122.161,74.227,82.461,76.825,0.0,3.181,0.0,0.0,9.895,36.156,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.569
"1,2-ethanediamine",C(CN)N,water,O,-9.72,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,101.369,8.413,32.517,5.151,0.0,23.616,37.072,0.0,3.493,76.499,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,133.399
hydrogenperoxide,OO,water,O,-8.58,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,27.746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.198,19.784,0.0,0.0,0.0,0.0,28.43,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,71.944
uracil,C1=CNC(=O)NC1=O,water,O,-16.59,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,51.772,40.908,17.338,28.257,0.0,10.573,18.337,0.0,26.523,36.135,7.699,0.0,50.978,0.0,0.0,32.65,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,154.231
5-fluorouracil,C1=C(C(=O)NC(=O)N1)F,water,O,-16.92,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,38.98,37.145,8.622,23.346,0.0,10.549,18.378,0.0,26.433,36.058,7.691,0.0,50.245,0.0,0.0,32.335,0.0,0.0,0.0,23.808,0.0,0.0,0.0,16.468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.727
5-trifluoromethyluracil,C1=C(C(=O)NC(=O)N1)C(F)(F)F,water,O,-15.46,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,36.548,34.28,6.984,22.489,0.0,10.534,18.358,0.0,25.875,35.993,7.678,0.0,47.654,0.0,0.0,30.745,0.0,0.0,0.0,63.986,0.0,0.0,0.0,44.081,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,193.002
5-chlorouracil,C1=C(C(=O)NC(=O)N1)Cl,water,O,-17.74,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,38.528,35.376,8.349,21.209,0.0,10.529,18.34,0.0,26.273,35.961,7.677,0.0,49.381,0.0,0.0,31.805,0.0,0.0,0.0,0.0,38.067,0.0,0.0,0.0,24.629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,171.88
5-bromouracil,C1=C(C(=O)NC(=O)N1)Br,water,O,-18.17,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,38.387,35.071,8.263,20.871,0.0,10.529,18.328,0.0,26.227,35.96,7.676,0.0,49.124,0.0,0.0,31.644,0.0,0.0,0.0,0.0,0.0,43.783,0.0,0.0,0.0,29.056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.894
m-bis(trifluoromethyl)benzene,C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,water,O,1.07,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,43.016,50.516,29.121,71.9,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,130.001,0.0,0.0,0.0,89.508,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,223.534
"N,N-dimethyl-p-methoxybenzamide",CN(C)C(=O)C1=CC=C(C=C1)OC,water,O,-11.01,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,143.825,80.723,97.039,70.751,0.0,2.488,0.0,0.0,10.031,28.496,1.218,0.0,32.895,0.0,0.0,16.261,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,259.932
"N,N,4-trimethylbenzamide",CC1=CC=C(C=C1)C(=O)N(C)C,water,O,-9.76,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,147.488,79.701,99.502,79.305,0.0,2.49,0.0,0.0,9.953,28.521,1.221,0.0,20.568,0.0,0.0,12.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,250.247
bis(2-chloroethyl)ether,C(CCl)OCCCl,water,O,-4.23,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,94.232,15.585,63.481,9.666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.005,0.0,0.0,0.308,0.0,0.0,0.0,0.0,78.569,0.0,0.0,0.0,48.357,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.39
"1,1-diacetoxyethane",CC(OC(=O)C)OC(=O)C,water,O,-4.97,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,117.991,43.463,79.606,27.196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.117,0.0,0.0,32.82,14.606,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,222.571
"1,1-diethoxyethane",CCOC(C)OCC,water,O,-3.28,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,161.139,34.943,108.538,21.659,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.649,0.0,0.0,0.56,1.337,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,214.731
dimethoxymethane,COCOC,water,O,-2.93,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,92.844,25.86,62.506,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.756,0.0,0.0,1.728,4.825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,143.46
ethyleneglycoldiacetate,CC(=O)OCCOC(=O)C,water,O,-6.34,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,114.195,39.074,77.032,24.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.908,0.0,0.0,27.854,8.984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.177
"1,2-diethoxyethane",CCOCCOCC,water,O,-3.54,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,168.038,34.408,113.023,21.345,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.156,0.0,0.0,0.721,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,224.602
phenylformate,C1=CC=C(C=C1)C(=O)[O-],water,O,-3.82,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,74.584,71.229,50.429,77.405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.332,0.0,0.0,19.202,13.6,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,180.145
imidazole,C1=CN=CN1,water,O,-9.81,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,53.221,43.069,26.165,19.017,0.0,21.913,10.29,0.0,41.503,73.558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,118.203
nitroglycol,C(CO[N+](=O)[O-])O[N+](=O)[O-],water,O,-5.7,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,45.158,6.037,30.449,3.732,0.0,10.072,0.0,0.0,0.0,0.0,0.0,0.0,128.035,0.0,0.0,0.0,0.0,74.982,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,189.303
isobutylnitrate,CC(C)CO[N+](=O)[O-],water,O,-1.9,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,101.386,19.146,68.295,12.876,0.0,5.001,0.0,0.0,0.0,0.0,0.0,0.0,61.988,0.0,0.0,0.0,0.0,36.528,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.521
nitroxyacetone,CC(=O)CO[N+](=O)[O-],water,O,-6.0,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,58.263,19.542,39.28,16.365,0.0,5.037,0.0,0.0,0.0,0.0,0.0,0.0,86.266,0.0,0.0,16.164,0.0,36.174,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,169.108
4-amino-4'-nitroazobenzene,C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-],water,O,-11.2,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,115.477,108.995,60.634,146.227,0.0,34.945,18.173,0.0,11.508,43.499,0.0,0.0,48.746,0.0,0.0,0.0,0.0,29.296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,308.164
1-amino-4-anilinoanthraquinone,C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O,water,O,-7.4,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,152.584,165.218,85.916,234.609,0.0,14.848,17.973,0.0,7.98,27.207,0.0,0.0,32.952,0.001,0.0,20.205,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,365.602
"1,4,5,8-tetraminoanthraquinone",C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,water,O,-8.9,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,125.955,104.438,30.908,153.03,0.0,41.444,56.285,0.0,12.33,52.257,0.0,0.0,25.533,0.0,0.0,15.158,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,297.37
1-amino-anthraquinone,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N,water,O,-8.0,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,101.435,117.251,54.906,170.263,0.0,10.207,14.249,0.0,3.128,12.887,0.0,0.0,36.72,0.0,0.0,23.066,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,265.614
acetylsalicylicacid,CC(=O)OC1=CC=CC=C1C(=O)O,water,O,-9.94,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,95.691,73.57,56.085,86.137,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.985,9.079,0.0,32.999,11.998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,232.246
butylparaben,CCCCOC(=O)C1=CC=C(C=C1)O,water,O,-8.72,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,161.78,79.932,100.983,95.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.455,8.587,0.0,20.361,7.697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,288.167
caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,water,O,-12.64,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,112.968,72.138,76.292,18.743,0.0,20.8,0.0,0.0,72.436,109.38,3.788,0.0,38.582,0.0,0.0,24.323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,244.488
6-chlorouracil,C1=C(NC(=O)NC1=O)Cl,water,O,-15.83,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,37.132,35.129,8.305,23.944,0.0,10.512,17.423,0.0,24.103,35.409,7.67,0.0,50.962,0.0,0.0,32.746,0.0,0.0,0.0,0.0,38.677,0.0,0.0,0.0,24.966,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.412
diflunisal,C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O,water,O,-9.4,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,88.718,102.207,43.504,140.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.693,17.432,0.0,22.786,8.439,0.0,0.0,44.229,0.0,0.0,0.0,30.439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,286.846
ethylparaben,CCOC(=O)C1=CC=C(C=C1)O,water,O,-9.2,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,117.83,74.936,71.442,88.963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.516,8.582,0.0,20.382,7.693,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,239.283
hexachlorobenzene,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,water,O,-2.33,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,35.579,0.0,47.592,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,202.789,0.0,0.0,0.0,131.075,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,238.368
5-iodouracil,C1=C(C(=O)NC(=O)N1)I,water,O,-18.72,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,38.267,34.792,8.191,20.567,0.0,10.533,18.317,0.0,26.181,35.965,7.678,0.0,48.768,0.0,0.0,31.378,0.0,0.0,0.0,0.0,0.0,0.0,51.535,0.0,0.0,0.0,35.979,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,183.895
methylparaben,COC(=O)C1=CC=C(C=C1)O,water,O,-9.51,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,93.298,71.827,54.932,80.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.29,8.585,0.0,20.942,7.706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,213.416
naproxen,C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,water,O,-10.21,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,155.343,102.119,96.172,124.045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.883,9.176,0.0,22.289,5.11,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,308.345
4-nitroaniline,C1=CC(=CC=C1N)[N+](=O)[O-],water,O,-9.45,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,70.092,54.415,29.897,73.029,0.0,14.694,18.182,0.0,5.79,18.394,0.0,0.0,48.84,0.0,0.0,0.0,0.0,29.294,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.041
octafluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,water,O,3.43,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,6.313,0.0,7.517,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,167.916,0.0,0.0,0.0,116.129,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,174.23
pentachloronitrobenzene,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],water,O,-5.22,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,0.0,33.483,0.0,44.857,0.0,0.641,0.0,0.0,1.62,0.773,0.0,0.0,50.575,0.0,0.0,0.0,0.0,30.562,0.0,0.0,168.961,0.0,0.0,0.0,109.403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,253.659
phthalimide,C1=CC=C2C(=C1)C(=O)NC2=O,water,O,-9.61,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,64.534,72.385,34.064,91.815,0.0,5.916,9.953,0.0,7.867,19.037,5.754,0.0,51.05,0.0,0.0,33.18,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,193.885
propylparaben,CCCOC(=O)C1=CC=C(C=C1)O,water,O,-9.37,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,139.962,77.303,86.323,92.721,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.47,8.58,0.0,20.338,7.692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,263.734
sulfolane,C1CCS(=O)(=O)C1,water,O,-8.61,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,96.425,19.482,65.032,17.66,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.6,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.701,0.992,29.372,0,0.0,169.208
paracetamol,CC(=O)NC1=CC=C(C=C1)O,water,O,-14.83,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,100.92,72.571,53.814,84.487,0.0,5.151,6.47,0.0,6.547,16.172,2.529,0.0,38.835,8.607,0.0,17.094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,217.477
N-(3-hydroxyphenyl)acetamide,CC(=O)NC1=CC(=CC=C1)O,water,O,-13.93,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,102.055,72.036,54.388,84.149,0.0,5.058,6.699,0.0,6.602,15.878,2.478,0.0,38.654,8.579,0.0,17.287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,217.803
fenbufen,C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O,water,O,-12.75,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,152.335,123.726,95.103,168.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.811,8.259,0.0,33.098,8.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,337.871
N-(2-hydroxyphenyl)acetamide,CC(=O)NC1=CC=CC=C1O,water,O,-11.61,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,101.05,73.662,55.302,85.97,0.0,5.086,5.022,0.0,6.592,15.983,2.495,0.0,35.419,8.615,0.0,15.831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,215.217
phenacetin,CCOC1=CC=C(C=C1)NC(=O)C,water,O,-10.91,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,145.659,83.927,92.089,90.315,0.0,5.151,6.455,0.0,6.536,16.176,2.529,0.0,31.244,0.0,0.0,15.662,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,265.981
2-methoxybenzoicacid,COC1=CC=CC=C1C(=O)O,water,O,-10.32,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,92.245,71.444,53.79,80.439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.179,9.004,0.0,21.681,8.392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.868
3-methoxybenzoicacid,COC1=CC=CC(=C1)C(=O)O,water,O,-8.93,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,90.413,70.272,52.43,78.799,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.752,9.132,0.0,22.857,8.428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.437
tolfenamicacid,CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O,water,O,-6.71,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,125.257,113.777,74.296,147.89,0.0,3.318,1.916,0.0,5.073,10.203,0.0,0.0,34.634,9.016,0.0,16.968,8.303,0.0,0.0,0.0,35.536,0.0,0.0,0.0,22.527,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,312.522
flufenamicacid,C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F,water,O,-5.68,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,104.28,105.181,60.344,140.353,0.0,2.008,7.398,0.0,3.331,6.098,0.0,0.0,41.37,3.224,0.0,21.704,7.543,0.0,0.0,64.979,0.0,0.0,0.0,44.717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,317.817
iodobenzene,C1=CC=C(C=C1)I,water,O,-1.73,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,62.452,58.755,42.279,78.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.406,0.0,0.0,0.0,36.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,173.613
diiodomethane,C(I)I,water,O,-2.49,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,24.203,5.352,16.395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,106.976,0.0,0.0,0.0,72.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.531
iodomethane,CI,water,O,-0.89,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,37.624,11.357,25.458,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.273,0.0,0.0,0.0,37.367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,104.254
iodoethane,CCI,water,O,-0.72,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,61.983,14.173,41.83,8.788,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.155,0.0,0.0,0.0,35.596,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,129.312
1-iodopropane,CCCI,water,O,-0.59,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,84.317,16.488,56.847,12.331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.033,0.0,0.0,0.0,35.573,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.838
1-iodobutane,CCCCI,water,O,-0.25,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,105.975,19.114,71.405,15.558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.081,0.0,0.0,0.0,35.625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,178.17
1-iodopentane,CCCCCI,water,O,-0.12,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,125.15,21.52,84.303,18.822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.07,0.0,0.0,0.0,35.587,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.74
2-iodopropane,CC(C)I,water,O,-0.46,abs,78.36,1.3328,0.82,0.35,103.62,0.0,0.0,0.1225,83.368,17.246,56.189,11.515,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.773,0.0,0.0,0.0,33.63,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,151.386
n-octane,CCCCCCCC,xylene,CC1=CC=CC=C1C,-5.29,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,207.769,36.077,139.807,33.185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,243.846
toluene,CC1=CC=CC=C1,xylene,CC1=CC=CC=C1C,-5.06,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,98.561,67.889,66.586,87.814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,166.45
methanol,CO,xylene,CC1=CC=CC=C1C,-1.73,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,52.775,11.719,26.292,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.815,9.816,0.0,0.055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,84.309
ethanol,CCO,xylene,CC1=CC=CC=C1C,-3.42,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,77.419,14.671,42.861,9.102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.095,9.835,0.0,0.004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,110.185
1-propanol,CCCO,xylene,CC1=CC=CC=C1C,-3.57,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,99.3,17.234,57.569,12.949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.022,9.837,0.0,0.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.556
1-butanol,CCCCO,xylene,CC1=CC=CC=C1C,-4.17,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,121.113,19.833,72.23,16.122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.032,9.834,0.0,0.012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,158.978
1-pentanol,CCCCCO,xylene,CC1=CC=CC=C1C,-4.72,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,141.224,22.687,86.487,19.584,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.06,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.924
phenol,C1=CC=C(C=C1)O,xylene,CC1=CC=CC=C1C,-6.83,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,74.866,60.488,42.537,81.184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.392,8.575,0.0,4.305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,153.746
1-hexanol,CCCCCCO,xylene,CC1=CC=CC=C1C,-5.85,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,162.885,25.384,101.054,22.886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.013,9.054,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.282
o-cresol,CC1=CC=CC=C1O,xylene,CC1=CC=CC=C1C,-7.25,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,96.156,63.514,56.868,82.409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.657,8.542,0.0,3.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.327
m-cresol,CC1=CC(=CC=C1)O,xylene,CC1=CC=CC=C1C,-6.32,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,96.138,62.885,56.85,81.215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.419,8.543,0.0,4.237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.442
p-cresol,CC1=CC=C(C=C1)O,xylene,CC1=CC=CC=C1C,-7.18,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,96.461,62.796,57.007,81.107,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.429,8.595,0.0,4.172,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.686
1-heptanol,CCCCCCCO,xylene,CC1=CC=CC=C1C,-6.74,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,184.583,28.065,115.633,26.186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.012,9.061,0.0,0.029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.66
"1,4-dioxane",C1COCCO1,xylene,CC1=CC=CC=C1C,-4.86,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,97.289,20.715,65.452,12.801,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.312,0.0,0.0,0.15,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,146.316
acetone,CC(=O)C,xylene,CC1=CC=CC=C1C,-3.26,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,73.178,26.503,49.331,20.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.984,0.0,0.0,16.063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.665
2-butanone,CCC(=O)C,xylene,CC1=CC=CC=C1C,-4.23,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,96.603,29.05,65.096,24.549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.451,0.0,0.0,14.418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,148.104
2-pentanone,CCCC(=O)C,xylene,CC1=CC=CC=C1C,-4.87,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,118.63,31.561,79.9,27.404,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.404,0.0,0.0,14.383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,172.595
2-hexanone,CCCCC(=O)C,xylene,CC1=CC=CC=C1C,-5.49,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,140.285,34.231,94.453,30.67,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.418,0.0,0.0,14.397,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.934
"3,3-dimethylbutanone",CC(=O)C(C)(C)C,xylene,CC1=CC=CC=C1C,-4.91,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,128.508,32.389,86.601,22.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.996,0.0,0.0,14.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.894
2-heptanone,CCCCCC(=O)C,xylene,CC1=CC=CC=C1C,-6.15,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,162.007,36.9,109.054,33.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.416,0.0,0.0,14.388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,221.323
aceticacid,CC(=O)O,xylene,CC1=CC=CC=C1C,-4.08,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,50.326,18.311,25.273,11.467,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.233,9.17,0.0,21.68,8.338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,111.87
propanoicacid,CC(=O)CC(=O)NC1=CC(=C(C=C1OC)OC)Cl,xylene,CC1=CC=CC=C1C,-4.72,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,74.142,20.699,41.287,15.316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.789,9.179,0.0,20.114,7.933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.63
butanoicacid,C1=CN=C(C=C1CO)C2=NC=CC(=C2)CO,xylene,CC1=CC=CC=C1C,-5.3,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,96.172,23.176,56.103,18.152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.743,9.17,0.0,20.084,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.091
pentanoicacid,C=CCCC(=O)O,xylene,CC1=CC=CC=C1C,-5.71,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,117.904,25.808,70.707,21.385,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.759,9.17,0.0,20.066,7.915,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,184.471
hexanoicacid,C1=CC=C(C=C1)C[Si](Cl)(Cl)Cl,xylene,CC1=CC=CC=C1C,-6.67,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,139.578,28.494,85.277,24.684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.756,9.169,0.0,20.059,7.914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.827
methylacetate,CC(=O)OC,xylene,CC1=CC=CC=C1C,-3.7,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,73.933,27.914,49.895,10.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.918,0.0,0.0,18.545,7.641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.765
methylpropanoate,CC(C)C(=O)[O-],xylene,CC1=CC=CC=C1C,-4.2,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,97.741,30.312,65.908,14.853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.44,0.0,0.0,16.99,7.246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.493
ethylacetate,CCOC(=O)C,xylene,CC1=CC=CC=C1C,-4.26,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,98.436,31.008,66.383,19.33,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.161,0.0,0.0,17.991,7.611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,162.605
propylacetate,CCCOC(=O)C,xylene,CC1=CC=CC=C1C,-4.87,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,120.565,33.366,81.258,23.078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.124,0.0,0.0,17.99,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,187.055
methylpentanoate,CCC(C)CC(=O)[O-],xylene,CC1=CC=CC=C1C,-5.61,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,141.485,35.435,95.312,20.929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.404,0.0,0.0,16.935,7.233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,209.323
butylacetate,CCCCCC(=O)[O-],xylene,CC1=CC=CC=C1C,-5.4,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,142.384,35.988,95.928,26.258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.986,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,211.484
methylhexanoate,CCCCCC(=O)OC,xylene,CC1=CC=CC=C1C,-6.26,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,163.165,38.119,109.887,24.226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.401,0.0,0.0,16.932,7.232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,233.686
pentylacetate,CCCCCOC(=O)C,xylene,CC1=CC=CC=C1C,-6.19,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,164.048,38.675,110.491,29.56,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.112,0.0,0.0,17.988,7.617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,235.834
ethylamine,CCN,xylene,CC1=CC=CC=C1C,-3.01,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,89.43,14.194,42.357,8.715,0.0,11.88,18.548,0.0,2.003,38.556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.505
dimethylamine,CNC,xylene,CC1=CC=CC=C1C,-3.36,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,87.404,19.36,50.035,0.0,0.0,8.369,9.117,0.0,8.1,72.607,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,115.134
propylamine,CCCN,xylene,CC1=CC=CC=C1C,-3.69,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,111.065,16.847,56.953,12.735,0.0,11.893,18.496,0.0,1.615,38.555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,139.805
trimethylamine,CN(C)C,xylene,CC1=CC=CC=C1C,-2.63,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,104.469,25.444,70.245,0.0,0.0,5.935,0.0,0.0,10.682,87.289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,135.848
diethylamine,CCNCC,xylene,CC1=CC=CC=C1C,-3.93,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,124.959,25.41,76.627,15.564,0.0,7.528,7.802,0.0,3.569,60.145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.896
pentylamine,CCCCCN,xylene,CC1=CC=CC=C1C,-4.7,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,154.498,22.18,86.156,19.278,0.0,11.905,18.487,0.0,1.622,38.585,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.583
dipropylamine,CCCNCCC,xylene,CC1=CC=CC=C1C,-5.35,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,167.771,31.177,105.439,23.011,0.0,7.438,7.779,0.0,2.828,59.373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.386
pyridine,C1=CC=NC=C1,xylene,CC1=CC=CC=C1C,-5.12,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,64.653,57.425,43.744,60.8,0.0,14.301,0.0,0.0,11.58,47.197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,136.379
aniline,C1=CC=C(C=C1)N,xylene,CC1=CC=CC=C1C,-6.1,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,88.183,59.941,42.242,80.39,0.0,10.955,18.043,0.0,2.956,13.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,159.079
p-bromophenol,C1=CC(=CC=C1O)Br,xylene,CC1=CC=CC=C1C,-8.69,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,60.239,54.176,32.606,72.755,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.359,8.617,0.0,4.5,0.0,0.0,0.0,0.0,0.0,44.638,0.0,0.0,0.0,29.165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.412
water,O,xylene,CC1=CC=CC=C1C,-1.56,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,29.683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,21.202,15.144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,55.683
piperidine,C1CCNCC1,xylene,CC1=CC=CC=C1C,-5.15,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,133.657,20.973,81.093,20.363,0.0,7.324,9.149,0.0,3.636,58.405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,161.954
methylamine,CN,xylene,CC1=CC=CC=C1C,-3.2,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,67.139,10.981,26.288,0.0,0.0,12.243,19.658,0.0,4.546,42.967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,90.362
nitromethane,C[N+](=O)[O-],xylene,CC1=CC=CC=C1C,-4.2,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,36.939,11.231,24.965,0.0,0.0,4.146,0.0,0.0,4.454,14.279,0.0,0.0,53.926,0.0,0.0,0.0,0.0,32.482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,106.242
4-methylaniline,CC1=CC=C(C=C1)N,xylene,CC1=CC=CC=C1C,-7.17,abs,2.3879,1.4995,0.0,0.16,41.38,0.5625,0.0,0.0256,109.535,62.375,56.555,80.397,0.0,11.032,18.05,0.0,2.943,13.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.942
acetanilide,CC(=O)NC1=CC=CC=C1,benzene-water,C1=CC=CC=C1.O,-0.3,rel,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,103.873,77.311,63.915,90.969,0.0,5.114,6.534,0.0,6.603,16.042,2.507,0.0,20.31,0.0,0.0,12.909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.608
b-propiolactone,C1COC1=O,benzene-water,C1=CC=CC=C1.O,0.27,rel,2.2706,1.5011,0.0,0.14,40.62,1.0,0.0,0.0196,51.74,25.819,34.934,21.793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.723,0.0,0.0,21.593,9.945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.282
b-propiolactone,C1COC1=O,carbontet-water,C(=O)(O)[O-],-0.1,rel,2.228,1.4601,0.0,0.0,38.04,0.0,0.64,0.0,51.74,25.819,34.934,21.793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.723,0.0,0.0,21.593,9.945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.282
acetanilide,CC(=O)NC1=CC=CC=C1,chloroform-water,C(Cl)(Cl)Cl.O,-1.2,rel,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,103.873,77.311,63.915,90.969,0.0,5.114,6.534,0.0,6.603,16.042,2.507,0.0,20.31,0.0,0.0,12.909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.608
phenylurea,C1=CC=C(C=C1)NC(=O)N,chloroform-water,C(Cl)(Cl)Cl.O,0.86,rel,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,94.218,68.788,39.278,79.902,0.0,15.784,25.363,0.0,19.662,32.2,7.698,0.0,20.364,0.0,0.0,12.952,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.155
b-propiolactone,C1COC1=O,chloroform-water,C(Cl)(Cl)Cl.O,0.67,rel,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,51.74,25.819,34.934,21.793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.723,0.0,0.0,21.593,9.945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.282
4-methyl-g-butyrolactone,CC1CCC(=O)O1,chloroform-water,C(Cl)(Cl)Cl.O,-1.29,rel,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,97.328,25.171,65.554,23.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.366,0.0,0.0,20.525,7.745,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.865
chloroacetamide,C(C(=O)N)Cl,chloroform-water,C(Cl)(Cl)Cl.O,1.31,rel,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,48.502,12.987,16.618,7.987,0.0,10.148,16.759,0.0,3.8,13.264,5.035,0.0,25.299,0.0,0.0,16.062,0.0,0.0,0.0,0.0,36.857,0.0,0.0,0.0,22.675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,133.793
trichloroacetamide,C(=O)(C(Cl)(Cl)Cl)N,chloroform-water,C(Cl)(Cl)Cl.O,-0.42,rel,4.7113,1.4459,0.15,0.02,38.39,0.0,0.5625,0.0004,24.346,6.459,0.0,3.833,0.0,9.17,17.073,0.0,2.904,11.552,4.566,0.0,23.167,0.0,0.0,15.036,0.0,0.0,0.0,0.0,103.893,0.0,0.0,0.0,64.596,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.035
acetanilide,CC(=O)NC1=CC=CC=C1,cyclohexane-water,C1CCCCC1.O,1.92,rel,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,103.873,77.311,63.915,90.969,0.0,5.114,6.534,0.0,6.603,16.042,2.507,0.0,20.31,0.0,0.0,12.909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.608
isoquinoline,C1=CC=C2C=NC=CC2=C1,cyclohexane-water,C1CCCCC1.O,-1.51,rel,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,86.498,87.918,58.508,109.045,0.0,14.296,0.0,0.0,11.31,46.963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.712
trifluoroacetamide,C(=O)(C(F)(F)F)N,cyclohexane-water,C1CCCCC1.O,5.36,rel,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,24.993,8.687,0.0,5.242,0.0,10.137,17.524,0.0,3.413,13.016,5.047,0.0,24.761,0.0,0.0,16.011,0.0,0.0,0.0,66.338,0.0,0.0,0.0,45.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.916
4-methyl-g-butyrolactone,CC1CCC(=O)O1,cyclohexane-water,C1CCCCC1.O,2.37,rel,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,97.328,25.171,65.554,23.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.366,0.0,0.0,20.525,7.745,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.865
"N,N-diethylacetamide",CCN(CC)C(=O)C,cyclohexane-water,C1CCCCC1.O,1.93,rel,2.0165,1.4266,0.0,0.0,35.48,0.0,0.0,0.0,138.438,41.834,93.316,25.777,0.0,1.245,0.0,0.0,6.381,13.318,0.611,0.0,20.61,0.0,0.0,12.863,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.126
b-propiolactone,C1COC1=O,dichloroethane-water,CC(Cl)Cl.O,0.53,rel,10.125,1.4448,0.1,0.11,45.86,0.0,0.25,0.0121,51.74,25.819,34.934,21.793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.723,0.0,0.0,21.593,9.945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.282
acetanilide,CC(=O)NC1=CC=CC=C1,diethylether-water,CCOCC.O,-0.74,rel,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,103.873,77.311,63.915,90.969,0.0,5.114,6.534,0.0,6.603,16.042,2.507,0.0,20.31,0.0,0.0,12.909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.608
phenylurea,C1=CC=C(C=C1)NC(=O)N,diethylether-water,CCOCC.O,0.15,rel,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,94.218,68.788,39.278,79.902,0.0,15.784,25.363,0.0,19.662,32.2,7.698,0.0,20.364,0.0,0.0,12.952,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.155
b-propiolactone,C1COC1=O,diethylether-water,CCOCC.O,-0.03,rel,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,51.74,25.819,34.934,21.793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.723,0.0,0.0,21.593,9.945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,121.282
methylurea,CNC(=O)N,diethylether-water,CCOCC.O,3.97,rel,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,76.159,18.756,24.961,0.0,0.0,16.652,27.435,0.0,20.303,50.988,8.122,0.0,22.94,0.0,0.0,14.514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.507
ethylurea,CCNC(=O)N,diethylether-water,CCOCC.O,3.25,rel,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,95.195,21.593,40.445,7.613,0.0,15.264,24.628,0.0,18.428,44.886,7.456,0.0,25.28,0.0,0.0,15.922,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.331
chloroacetamide,C(C(=O)N)Cl,diethylether-water,CCOCC.O,1.4,rel,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,48.502,12.987,16.618,7.987,0.0,10.148,16.759,0.0,3.8,13.264,5.035,0.0,25.299,0.0,0.0,16.062,0.0,0.0,0.0,0.0,36.857,0.0,0.0,0.0,22.675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,133.793
trichloroacetamide,C(=O)(C(Cl)(Cl)Cl)N,diethylether-water,CCOCC.O,-1.47,rel,4.24,1.3526,0.0,0.41,23.96,0.0,0.0,0.1681,24.346,6.459,0.0,3.833,0.0,9.17,17.073,0.0,2.904,11.552,4.566,0.0,23.167,0.0,0.0,15.036,0.0,0.0,0.0,0.0,103.893,0.0,0.0,0.0,64.596,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.035
acetanilide,CC(=O)NC1=CC=CC=C1,heptane-water,CCCCCCC.O,1.8,rel,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,103.873,77.311,63.915,90.969,0.0,5.114,6.534,0.0,6.603,16.042,2.507,0.0,20.31,0.0,0.0,12.909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.608
phenylurea,C1=CC=C(C=C1)NC(=O)N,heptane-water,CCCCCCC.O,4.31,rel,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,94.218,68.788,39.278,79.902,0.0,15.784,25.363,0.0,19.662,32.2,7.698,0.0,20.364,0.0,0.0,12.952,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.155
isoquinoline,C1=CC=C2C=NC=CC2=C1,heptane-water,CCCCCCC.O,-1.38,rel,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,86.498,87.918,58.508,109.045,0.0,14.296,0.0,0.0,11.31,46.963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.712
"N,N-diethylacetamide",CCN(CC)C(=O)C,heptane-water,CCCCCCC.O,2.05,rel,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,138.438,41.834,93.316,25.777,0.0,1.245,0.0,0.0,6.381,13.318,0.611,0.0,20.61,0.0,0.0,12.863,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.126
trichloroacetamide,C(=O)(C(Cl)(Cl)Cl)N,heptane-water,CCCCCCC.O,1.21,rel,1.9113,1.3878,0.0,0.0,28.28,0.0,0.0,0.0,24.346,6.459,0.0,3.833,0.0,9.17,17.073,0.0,2.904,11.552,4.566,0.0,23.167,0.0,0.0,15.036,0.0,0.0,0.0,0.0,103.893,0.0,0.0,0.0,64.596,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.035
acetanilide,CC(=O)NC1=CC=CC=C1,hexane-water,CCCCCC.O,1.35,rel,1.8819,1.3749,0.0,0.0,25.7495,0.0,0.0,0.0,103.873,77.311,63.915,90.969,0.0,5.114,6.534,0.0,6.603,16.042,2.507,0.0,20.31,0.0,0.0,12.909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.608
acetanilide,CC(=O)NC1=CC=CC=C1,octanol-water,CCCCCCCCO.O,-1.58,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,103.873,77.311,63.915,90.969,0.0,5.114,6.534,0.0,6.603,16.042,2.507,0.0,20.31,0.0,0.0,12.909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,206.608
p-cyanoacetanilide,CC(=O)NC1=CC=C(C=C1)C#N,octanol-water,CCCCCCCCO.O,-1.87,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,90.228,87.747,54.5,96.82,0.0,32.743,6.725,0.0,16.112,22.084,2.475,17.531,20.193,0.0,0.0,12.902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,230.911
4-bromoacetanilide,CC(=O)NC1=CC=C(C=C1)Br,octanol-water,CCCCCCCCO.O,-2.88,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,89.893,70.62,54.286,82.27,0.0,5.086,6.71,0.0,6.605,15.97,2.491,0.0,20.253,0.0,0.0,12.898,0.0,0.0,0.0,0.0,0.0,44.652,0.0,0.0,0.0,29.202,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,230.504
4-fluoroacetanilide,CC(=O)NC1=CC=C(C=C1)F,octanol-water,CCCCCCCCO.O,-1.88,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,91.003,72.886,55.027,85.368,0.0,5.098,6.721,0.0,6.604,15.994,2.499,0.0,20.228,0.0,0.0,12.855,0.0,0.0,0.0,24.401,0.0,0.0,0.0,16.758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,213.616
3-fluoroacetanilide,CC(=O)NC1=CC(=CC=C1)F,octanol-water,CCCCCCCCO.O,-2.14,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,90.76,73.0,54.956,85.376,0.0,5.105,6.632,0.0,6.601,16.033,2.5,0.0,20.198,0.0,0.0,12.867,0.0,0.0,0.0,24.224,0.0,0.0,0.0,16.658,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,213.288
"2,6-difluoroacetanilide",CC(=O)NC1=C(C=CC=C1F)F,octanol-water,CCCCCCCCO.O,-0.94,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,84.577,67.508,50.469,78.743,0.0,4.482,6.944,0.0,5.411,14.132,2.188,0.0,20.665,0.0,0.0,13.281,0.0,0.0,0.0,42.122,0.0,0.0,0.0,29.019,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,219.354
4-methylacetanilide,CC1=CC=C(C=C1)NC(=O)C,octanol-water,CCCCCCCCO.O,-2.14,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,125.03,79.851,78.154,91.031,0.0,5.133,6.491,0.0,6.584,16.114,2.518,0.0,20.361,0.0,0.0,12.921,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,230.375
3-methylacetanilide,CC1=CC(=CC=C1)NC(=O)C,octanol-water,CCCCCCCCO.O,-2.14,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,125.05,79.726,78.184,90.999,0.0,5.117,6.485,0.0,6.595,16.063,2.509,0.0,20.348,0.0,0.0,12.922,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,230.241
3-trifluoromethylacetanilide,CC(=O)NC1=CC=CC(=C1)C(F)(F)F,octanol-water,CCCCCCCCO.O,-3.25,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,87.234,69.566,52.479,82.888,0.0,5.101,6.716,0.0,6.599,16.023,2.496,0.0,20.174,0.0,0.0,12.87,0.0,0.0,0.0,64.918,0.0,0.0,0.0,44.677,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,246.994
phenylurea,C1=CC=C(C=C1)NC(=O)N,octanol-water,CCCCCCCCO.O,-1.13,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,94.218,68.788,39.278,79.902,0.0,15.784,25.363,0.0,19.662,32.2,7.698,0.0,20.364,0.0,0.0,12.952,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,199.155
3-fluorophenylurea,C1=CC(=CC(=C1)F)NC(=O)N,octanol-water,CCCCCCCCO.O,-1.76,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,80.849,64.615,30.193,74.392,0.0,15.758,25.414,0.0,19.664,32.187,7.69,0.0,20.281,0.0,0.0,12.921,0.0,0.0,0.0,24.224,0.0,0.0,0.0,16.655,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,205.728
4-fluorophenylurea,C1=CC(=CC=C1NC(=O)N)F,octanol-water,CCCCCCCCO.O,-1.42,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,80.74,64.665,30.124,74.481,0.0,15.791,25.406,0.0,19.652,32.25,7.703,0.0,20.335,0.0,0.0,12.924,0.0,0.0,0.0,24.41,0.0,0.0,0.0,16.759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,205.94
4-chlorophenylurea,C1=CC(=CC=C1NC(=O)N)Cl,octanol-water,CCCCCCCCO.O,-2.45,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,79.837,62.796,29.527,71.89,0.0,15.757,25.391,0.0,19.693,32.181,7.689,0.0,20.351,0.0,0.0,12.948,0.0,0.0,0.0,0.0,38.895,0.0,0.0,0.0,24.757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,217.636
3-bromophenylurea,C1=CC(=CC(=C1)Br)NC(=O)N,octanol-water,CCCCCCCCO.O,-2.84,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,79.527,62.505,29.304,71.507,0.0,15.749,25.405,0.0,19.658,32.155,7.686,0.0,20.302,0.0,0.0,12.941,0.0,0.0,0.0,0.0,0.0,44.465,0.0,0.0,0.0,29.031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,222.548
4-bromophenylurea,C1=CC(=CC=C1NC(=O)N)Br,octanol-water,CCCCCCCCO.O,-2.7,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,79.597,62.438,29.365,71.405,0.0,15.752,25.39,0.0,19.69,32.178,7.687,0.0,20.36,0.0,0.0,12.959,0.0,0.0,0.0,0.0,0.0,44.66,0.0,0.0,0.0,29.202,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,222.807
3-trifluoromethylphenylurea,C1=CC(=CC(=C1)NC(=O)N)C(F)(F)F,octanol-water,CCCCCCCCO.O,-3.15,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,114.3,78.66,73.323,72.135,0.0,7.589,3.973,0.0,26.336,47.266,3.697,0.0,17.115,0.0,0.0,10.754,0.0,0.0,0.0,65.084,0.0,0.0,0.0,44.776,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,282.749
"1,2-dithiol-3-one",C1=CSSC1=O,octanol-water,CCCCCCCCO.O,-1.13,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,25.691,29.868,17.399,27.376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.886,0.0,0.0,16.893,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.099,0.02,0.0,0,45.242,142.545
"4-methyl-1,2-dithiol-3-one",CC1=CSSC1=O,octanol-water,CCCCCCCCO.O,-1.81,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,48.276,32.269,32.578,28.307,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.855,0.0,0.0,15.493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.117,0.018,0.0,0,45.269,165.517
"5-methyl-1,2-dithiol-3-one",CC1=CC(=O)SS1,octanol-water,CCCCCCCCO.O,-1.72,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,48.517,33.033,32.745,32.042,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.865,0.0,0.0,16.859,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.335,0.0,0.0,0,43.911,166.75
"4,5-dimethyl-1,2-dithiol-3-one",CC1=C(SSC1=O)C,octanol-water,CCCCCCCCO.O,-2.36,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,68.191,35.275,45.965,33.339,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.716,0.0,0.0,15.368,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.86,0.0,0.0,0,43.608,186.042
"4-phenyl-1,2-dithiol-3-one",C1=CC=C(C=C1)C2=CSSC2=O,octanol-water,CCCCCCCCO.O,-3.6,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,69.183,77.746,46.825,99.622,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.465,0.0,0.0,13.969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.991,0.033,0.0,0,45.198,229.385
"5-methyl-4-phenyl-1,2-dithiol-3-one",CC1=C(C(=O)SS1)C2=CC=CC=C2,octanol-water,CCCCCCCCO.O,-4.0,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,90.953,77.578,61.469,98.736,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.785,0.0,0.0,14.159,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.815,0.0,0.0,0,43.593,249.132
"5-phenyl-1,2-dithiol-3-one",C1=CC=C(C=C1)C2=CC(=O)SS2,octanol-water,CCCCCCCCO.O,-4.11,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,69.848,79.168,47.278,103.96,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.865,0.0,0.0,16.829,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.697,0.0,0.0,0,41.984,231.579
"1,2-benzodithiol-3-one",C1=CC=C2C(=C1)C(=O)SS2,octanol-water,CCCCCCCCO.O,-3.72,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,49.145,61.304,33.263,80.527,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.917,0.0,0.0,15.594,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.869,0.0,0.0,0,44.134,194.234
"2,5-dimethylpyrrole",CC1=CC=C(N1)C,octanol-water,CCCCCCCCO.O,-2.0,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,114.152,56.168,68.084,61.285,0.0,5.809,9.303,0.0,6.097,17.294,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,176.129
N-methylpyrrole,CN1C=CC=C1,octanol-water,CCCCCCCCO.O,-1.65,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,86.528,60.522,58.557,50.515,0.0,2.533,0.0,0.0,15.924,21.323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.583
4-aminopyridine,C1=CN=CC=C1N,octanol-water,CCCCCCCCO.O,-0.41,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,76.009,51.684,33.729,53.232,0.0,25.125,18.317,0.0,14.462,61.423,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,152.817
4-bromopyridine,C1=CN=CC=C1Br,octanol-water,CCCCCCCCO.O,-2.1,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,50.173,50.883,33.955,52.103,0.0,14.31,0.0,0.0,11.543,47.264,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.766,0.0,0.0,0.0,29.36,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.132
4-nitropyridine,C1=CN=CC=C1[N+](=O)[O-],octanol-water,CCCCCCCCO.O,-0.45,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,46.734,51.684,31.638,53.148,0.0,18.41,0.0,0.0,14.269,51.979,0.0,0.0,48.955,0.0,0.0,0.0,0.0,29.486,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,165.784
2-cyanopyrrole,C1=CNC(=C1)C#N,octanol-water,CCCCCCCCO.O,-1.54,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,52.432,63.97,26.15,63.556,0.0,33.558,9.75,0.0,19.806,25.235,0.0,17.489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.96
4-(2-hydroxyethyl)pyridine,C1=CN=CC=C1CCO,octanol-water,CCCCCCCCO.O,-0.14,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,108.108,55.179,64.216,56.767,0.0,14.35,0.0,0.0,11.56,47.385,0.0,0.0,18.827,9.23,0.0,0.128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.463
4-(hydroxymethyl)pyridine,C1=CN=CC=C1CO,octanol-water,CCCCCCCCO.O,-0.08,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,85.3,54.378,49.098,56.391,0.0,14.346,0.0,0.0,11.554,47.363,0.0,0.0,16.913,8.975,0.0,0.19,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,170.937
N-phenylpyrrole,C1=CC=C(C=C1)N2C=CC=C2,octanol-water,CCCCCCCCO.O,-4.2,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,106.109,105.844,71.909,126.522,0.0,2.335,0.0,0.0,13.111,12.697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,214.288
isoquinoline,C1=CC=C2C=NC=CC2=C1,octanol-water,CCCCCCCCO.O,-2.84,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,86.498,87.918,58.508,109.045,0.0,14.296,0.0,0.0,11.31,46.963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,188.712
dimethylphenylphosphine,CP(C)C1=CC=CC=C1,octanol-water,CCCCCCCCO.O,-3.5,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,127.146,72.338,85.845,74.816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.592,0.0,0.0,0.0,0.0,0.0,0,0.0,216.076
"1,2-dithiol-3-thione",C1=CSSC1=S,octanol-water,CCCCCCCCO.O,-2.25,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,25.381,27.754,17.188,25.867,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,101.458,0.009,0.0,0,49.515,154.592
"5-methyl-1,2-dithiol-3-thione",CC1=CC(=S)SS1,octanol-water,CCCCCCCCO.O,-2.55,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,48.151,30.944,32.495,30.601,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,99.751,0.0,0.0,0,48.45,178.846
"4,5-dimethyl-1,2-dithiol-3-thione",CC1=C(SSC1=S)C,octanol-water,CCCCCCCCO.O,-3.34,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,66.671,33.485,44.939,32.178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,96.003,0.0,0.0,0,49.307,196.159
"5-phenyl-1,2-dithiol-3-thione",C1=CC=C(C=C1)C2=CC(=S)SS2,octanol-water,CCCCCCCCO.O,-5.01,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,69.195,77.262,46.837,102.807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.031,0.0,0.0,0,46.514,243.488
"1,2-benzodithiole-3-thione",C1=CC=C2C(=C1)C(=S)SS2,octanol-water,CCCCCCCCO.O,-4.87,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,48.105,59.46,32.561,79.266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.354,0.0,0.0,0,50.763,204.919
benzyltrimethylsilane,C[Si](C)(C)CC1=CC=CC=C1,octanol-water,CCCCCCCCO.O,-5.62,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,186.858,77.082,126.019,72.543,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.189,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,268.13
decamethyltetrasiloxane,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,octanol-water,CCCCCCCCO.O,-7.34,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,311.527,72.129,209.816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.526,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.267,14.212,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,416.449
diphenyldiethoxysilane,CCO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC,octanol-water,CCCCCCCCO.O,-6.69,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,228.538,134.284,154.263,161.412,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.349,0.0,0.0,0.001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.668,8.333,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,377.838
4-trimethylsilylphenol,C[Si](C)(C)C1=CC=C(C=C1)O,octanol-water,CCCCCCCCO.O,-5.22,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,161.43,74.682,100.746,68.171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.395,8.58,0.0,4.439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.786,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,259.293
octamethyltrisiloxane,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,octanol-water,CCCCCCCCO.O,-6.53,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,259.516,61.623,174.79,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.526,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.117,11.505,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,348.782
butyltrimethylsilane,CCCC[Si](C)(C)C,octanol-water,CCCCCCCCO.O,-5.71,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,208.166,41.901,140.128,14.481,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,254.215
dimethylphenylsilane,C[Si](C)C1=CC=CC=C1,octanol-water,CCCCCCCCO.O,-5.43,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,142.431,72.746,88.995,74.97,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,228.325
butyldimethylsilane,CCCC[SiH](C)C,octanol-water,CCCCCCCCO.O,-4.86,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,185.277,34.065,117.274,14.475,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,232.505
dimethylpropylsilane,CCC[Si](C)C,octanol-water,CCCCCCCCO.O,-4.38,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,163.761,31.347,102.806,11.138,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.241
phenyltrimethylsilane,C[Si](C)(C)C1=CC=CC=C1,octanol-water,CCCCCCCCO.O,-6.42,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,163.842,79.556,110.519,74.7,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.805,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,248.203
triethoxyphenylsilane,CCO[Si](C1=CC=CC=C1)(OCC)OCC,octanol-water,CCCCCCCCO.O,-4.07,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,235.899,93.394,159.05,96.348,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.896,0.0,0.0,0.002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.933,15.526,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,357.122
hexamethyldisiloxane,C[Si](C)(C)O[Si](C)(C)C,octanol-water,CCCCCCCCO.O,-5.71,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,216.39,46.928,131.433,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.636,12.472,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,310.184
trifluoroacetamide,C(=O)(C(F)(F)F)N,octanol-water,CCCCCCCCO.O,-0.16,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,24.993,8.687,0.0,5.242,0.0,10.137,17.524,0.0,3.413,13.016,5.047,0.0,24.761,0.0,0.0,16.011,0.0,0.0,0.0,66.338,0.0,0.0,0.0,45.806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.916
4-methyl-g-butyrolactone,CC1CCC(=O)O1,octanol-water,CCCCCCCCO.O,0.48,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,97.328,25.171,65.554,23.228,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.366,0.0,0.0,20.525,7.745,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.865
"N,N-diethylacetamide",CCN(CC)C(=O)C,octanol-water,CCCCCCCCO.O,-0.46,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,138.438,41.834,93.316,25.777,0.0,1.245,0.0,0.0,6.381,13.318,0.611,0.0,20.61,0.0,0.0,12.863,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,202.126
phenylacetamide,C1=CC=C(C=C1)CC(=O)N,octanol-water,CCCCCCCCO.O,-0.61,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,107.405,64.519,57.219,82.352,0.0,9.857,15.944,0.0,3.655,12.726,4.869,0.0,25.371,0.0,0.0,16.09,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,207.152
methylurea,CNC(=O)N,octanol-water,CCCCCCCCO.O,1.9,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,76.159,18.756,24.961,0.0,0.0,16.652,27.435,0.0,20.303,50.988,8.122,0.0,22.94,0.0,0.0,14.514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,134.507
tetramethylurea,CN(C)C(=O)N(C)C,octanol-water,CCCCCCCCO.O,-0.26,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,133.888,38.409,90.19,0.0,0.0,4.791,0.0,0.0,25.896,55.655,2.329,0.0,19.68,0.0,0.0,12.304,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,196.769
ethylurea,CCNC(=O)N,octanol-water,CCCCCCCCO.O,1.01,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,95.195,21.593,40.445,7.613,0.0,15.264,24.628,0.0,18.428,44.886,7.456,0.0,25.28,0.0,0.0,15.922,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,157.331
n-butylurea,CCCCNC(=O)N,octanol-water,CCCCCCCCO.O,-0.56,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,142.25,27.182,70.369,15.089,0.0,15.88,26.416,0.0,17.433,44.657,7.74,0.0,22.924,0.0,0.0,14.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,208.238
3-methylphenylurea,CC1=CC(=CC=C1)NC(=O)N,octanol-water,CCCCCCCCO.O,-1.75,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,116.715,67.554,55.42,75.286,0.0,13.731,24.287,0.0,18.868,28.842,6.712,0.0,25.085,0.0,0.0,15.858,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,223.085
N-vinyl-2-pyrrolidinone,C=CN1CCCC1=O,octanol-water,CCCCCCCCO.O,-0.5,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,106.186,49.722,71.672,39.018,0.036,2.566,0.0,0.0,10.132,20.493,1.254,0.0,23.654,0.0,0.0,15.167,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.129
N-benzyl-2-pyrrolidinone,C1CC(=O)N(C1)CC2=CC=CC=C2,octanol-water,CCCCCCCCO.O,-1.7,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,152.233,80.287,102.727,97.754,0.0,2.35,0.0,0.0,6.48,25.203,1.156,0.0,21.463,0.0,0.0,13.581,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,256.333
2-piperidinone,C1CCNC(=O)C1,octanol-water,CCCCCCCCO.O,0.63,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,110.608,24.735,65.66,22.77,0.0,5.36,9.163,0.0,5.56,29.44,2.636,0.0,25.113,0.0,0.0,15.817,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,165.816
1-methyluracil,CN1C=CC(=O)NC1=O,octanol-water,CCCCCCCCO.O,1.36,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,71.273,48.835,39.609,27.359,0.0,7.751,8.86,0.0,29.08,39.427,6.307,0.0,48.049,0.0,0.0,30.672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,175.908
5-cyanouracil,C1=C(C(=O)NC(=O)N1)C#N,octanol-water,CCCCCCCCO.O,1.26,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,38.507,51.523,8.32,35.107,0.0,38.184,18.345,0.0,35.358,42.132,7.664,17.58,49.558,0.0,0.0,32.079,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,177.772
fluoroacetamide,C(C(=O)N)F,octanol-water,CCCCCCCCO.O,1.43,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,52.098,13.879,16.823,8.526,0.0,10.053,19.005,0.0,3.822,13.051,4.966,0.0,24.397,0.0,0.0,15.723,0.0,0.0,0.0,23.848,0.0,0.0,0.0,16.242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,124.275
chloroacetamide,C(C(=O)N)Cl,octanol-water,CCCCCCCCO.O,0.72,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,48.502,12.987,16.618,7.987,0.0,10.148,16.759,0.0,3.8,13.264,5.035,0.0,25.299,0.0,0.0,16.062,0.0,0.0,0.0,0.0,36.857,0.0,0.0,0.0,22.675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,133.793
trichloroacetamide,C(=O)(C(Cl)(Cl)Cl)N,octanol-water,CCCCCCCCO.O,-1.41,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,24.346,6.459,0.0,3.833,0.0,9.17,17.073,0.0,2.904,11.552,4.566,0.0,23.167,0.0,0.0,15.036,0.0,0.0,0.0,0.0,103.893,0.0,0.0,0.0,64.596,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,167.035
bromoacetamide,C(C(=O)N)Br,octanol-water,CCCCCCCCO.O,0.71,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,48.01,12.792,16.485,7.868,0.0,10.133,16.559,0.0,3.803,13.248,5.028,0.0,25.243,0.0,0.0,16.018,0.0,0.0,0.0,0.0,0.0,42.711,0.0,0.0,0.0,27.019,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,138.89
N-(tetrahydro-2-oxo-3-thienyl)acetamide,CC(=O)NC1CCSC1=O,octanol-water,CCCCCCCCO.O,0.48,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,103.603,32.159,63.18,22.958,0.0,3.87,6.95,0.0,3.679,20.102,1.899,0.0,46.169,0.0,0.0,29.743,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.15,0.015,0.0,0,0.0,215.95
2-fluoroanisole,COC1=CC=CC=C1F,octanol-water,CCCCCCCCO.O,-2.92,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,82.811,65.214,55.962,74.504,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.501,0.0,0.0,3.379,0.0,0.0,0.0,23.025,0.0,0.0,0.0,15.856,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.551
3-fluoroanisole,COC1=CC(=CC=C1)F,octanol-water,CCCCCCCCO.O,-3.22,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,82.041,64.43,55.45,73.503,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.464,0.0,0.0,3.472,0.0,0.0,0.0,24.313,0.0,0.0,0.0,16.714,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,183.249
4-fluoroanisole,COC1=CC=C(C=C1)F,octanol-water,CCCCCCCCO.O,-3.08,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,81.876,64.519,55.326,73.671,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.481,0.0,0.0,3.24,0.0,0.0,0.0,24.402,0.0,0.0,0.0,16.747,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,183.278
2-chloroanisole,COC1=CC=CC=C1Cl,octanol-water,CCCCCCCCO.O,-3.66,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,82.134,63.607,55.506,72.324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.433,0.0,0.0,3.141,0.0,0.0,0.0,0.0,37.192,0.0,0.0,0.0,23.803,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,193.366
3-chloroanisole,COC1=CC(=CC=C1)Cl,octanol-water,CCCCCCCCO.O,-4.07,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,81.11,62.581,54.818,70.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.434,0.0,0.0,3.46,0.0,0.0,0.0,0.0,38.794,0.0,0.0,0.0,24.699,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.919
4-chloroanisole,COC1=CC=C(C=C1)Cl,octanol-water,CCCCCCCCO.O,-3.79,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,81.016,62.626,54.746,71.056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.465,0.0,0.0,3.39,0.0,0.0,0.0,0.0,38.876,0.0,0.0,0.0,24.738,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,194.984
pentachloroanisole,COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,octanol-water,CCCCCCCCO.O,-7.43,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,32.847,43.829,22.149,45.117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.345,0.0,0.0,2.951,0.0,0.0,0.0,0.0,167.266,0.0,0.0,0.0,107.994,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,254.287
2-bromoanisole,COC1=CC=CC=C1Br,octanol-water,CCCCCCCCO.O,-3.9,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,81.955,63.337,55.385,71.965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.107,0.0,0.0,3.047,0.0,0.0,0.0,0.0,0.0,42.895,0.0,0.0,0.0,28.134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,198.295
3-bromoanisole,COC1=CC(=CC=C1)Br,octanol-water,CCCCCCCCO.O,-4.41,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,80.841,62.264,54.636,70.542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.42,0.0,0.0,3.465,0.0,0.0,0.0,0.0,0.0,44.575,0.0,0.0,0.0,29.105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,200.1
4-bromoanisole,COC1=CC=C(C=C1)Br,octanol-water,CCCCCCCCO.O,-4.3,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,80.761,62.292,54.575,70.599,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.46,0.0,0.0,3.419,0.0,0.0,0.0,0.0,0.0,44.652,0.0,0.0,0.0,29.162,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,200.166
"2,6-difluoropyridine",C1=CC(=NC(=C1)F)F,octanol-water,CCCCCCCCO.O,-1.6,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,38.128,49.131,25.834,55.073,0.0,13.422,0.0,0.0,7.928,46.32,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.16,0.0,0.0,0.0,33.996,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,149.841
cinnoline,C1=CC=C2C(=C1)C=CN=N2,octanol-water,CCCCCCCCO.O,-1.27,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,75.361,77.758,51.004,99.626,0.0,30.33,0.0,0.0,8.712,39.39,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,183.449
4-cyanopyridine,C1=CN=CC=C1C#N,octanol-water,CCCCCCCCO.O,-0.63,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,50.487,68.284,34.169,66.81,0.0,41.917,0.0,0.0,21.178,53.266,0.0,17.594,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,160.688
4-acetylpyridine,CC(=O)C1=CC=NC=C1,octanol-water,CCCCCCCCO.O,-0.65,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,80.39,65.749,54.31,68.45,0.0,14.287,0.0,0.0,11.588,47.185,0.0,0.0,22.477,0.0,0.0,14.42,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,182.903
methylphenylsulfoxide,CS(=O)C1=CC=CC=C1,octanol-water,CCCCCCCCO.O,-0.75,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,94.848,65.061,64.109,74.812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.35,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.557,0.398,12.66,0,0.0,198.816
methylphenylsulfone,CS(=O)(=O)C1=CC=CC=C1,octanol-water,CCCCCCCCO.O,-0.68,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,95.665,65.089,64.68,75.3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.413,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.927,1.519,26.931,0,0.0,209.094
biphenyl,C1=CC=C(C=C1)C2=CC=CC=C2,octanol-water,CCCCCCCCO.O,-5.43,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,118.871,112.594,80.441,157.351,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,231.466
9h-fluorene,C1C2=CC=CC=C2C3=CC=CC=C31,octanol-water,CCCCCCCCO.O,-5.7,rel,9.8629,1.4295,0.37,0.48,39.01,0.0,0.0,0.2304,124.854,113.126,84.389,165.545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,237.98