mol,Name,Source,Tox,CAS,apol,ast_fraglike,ast_fraglike_ext,ast_violation,ast_violation_ext,a_acc,a_acid,a_aro,a_base,a_count,a_don,a_donacc,a_heavy,a_hyd,a_IC,a_ICM,a_nB,a_nBr,a_nC,a_nCl,a_nF,a_nH,a_nI,a_nN,a_nO,a_nP,a_nS,balabanJ,BCUT_PEOE_0,BCUT_PEOE_1,BCUT_PEOE_2,BCUT_PEOE_3,BCUT_SLOGP_0,BCUT_SLOGP_1,BCUT_SLOGP_2,BCUT_SLOGP_3,BCUT_SMR_0,BCUT_SMR_1,BCUT_SMR_2,BCUT_SMR_3,bpol,b_1rotN,b_1rotR,b_ar,b_count,b_double,b_heavy,b_max1len,b_rotN,b_rotR,b_single,b_triple,chi0,chi0v,chi0v_C,chi0_C,chi1,chi1v,chi1v_C,chi1_C,chiral,chiral_u,density,diameter,FCharge,GCUT_PEOE_0,GCUT_PEOE_1,GCUT_PEOE_2,GCUT_PEOE_3,GCUT_SLOGP_0,GCUT_SLOGP_1,GCUT_SLOGP_2,GCUT_SLOGP_3,GCUT_SMR_0,GCUT_SMR_1,GCUT_SMR_2,GCUT_SMR_3,h_ema,h_emd,h_emd_C,h_logD,h_logP,h_logS,h_log_dbo,h_log_pbo,h_mr,h_pavgQ,h_pKa,h_pKb,h_pstates,h_pstrain,Kier1,Kier2,Kier3,KierA1,KierA2,KierA3,KierFlex,lip_acc,lip_don,lip_druglike,lip_violation,logP(o/w),logS,mr,mutagenic,nmol,opr_brigid,opr_leadlike,opr_nring,opr_nrot,opr_violation,PC+,PC-,PEOE_PC+,PEOE_PC-,PEOE_RPC+,PEOE_RPC-,PEOE_VSA+0,PEOE_VSA+1,PEOE_VSA+2,PEOE_VSA+3,PEOE_VSA+4,PEOE_VSA+5,PEOE_VSA+6,PEOE_VSA-0,PEOE_VSA-1,PEOE_VSA-2,PEOE_VSA-3,PEOE_VSA-4,PEOE_VSA-5,PEOE_VSA-6,PEOE_VSA_FHYD,PEOE_VSA_FNEG,PEOE_VSA_FPNEG,PEOE_VSA_FPOL,PEOE_VSA_FPOS,PEOE_VSA_FPPOS,PEOE_VSA_HYD,PEOE_VSA_NEG,PEOE_VSA_PNEG,PEOE_VSA_POL,PEOE_VSA_POS,PEOE_VSA_PPOS,petitjean,petitjeanSC,Q_PC+,Q_PC-,Q_RPC+,Q_RPC-,Q_VSA_FHYD,Q_VSA_FNEG,Q_VSA_FPNEG,Q_VSA_FPOL,Q_VSA_FPOS,Q_VSA_FPPOS,Q_VSA_HYD,Q_VSA_NEG,Q_VSA_PNEG,Q_VSA_POL,Q_VSA_POS,Q_VSA_PPOS,radius,reactive,rings,RPC+,RPC-,rsynth,SlogP,SlogP_VSA0,SlogP_VSA1,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,SMR,SMR_VSA0,SMR_VSA1,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,TPSA,VAdjEq,VAdjMa,VDistEq,VDistMa,vdw_area,vdw_vol,vsa_acc,vsa_acid,vsa_base,vsa_don,vsa_hyd,vsa_other,vsa_pol,Weight,weinerPath,weinerPol,zagreb
Fc1c([N+](=O)[O-])cccc1,1-fluoro-2-nitrobenzene,,3.53,1493-27-2,16.488173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,0,1,4,0,1,2,0,0,2.4522195,-2.0931511,-0.61809748,0.65427446,2.2238212,-2.0174088,-0.47501761,0.79645383,2.3069232,-1.8577492,-0.46179181,0.80831844,2.4394882,6.8318281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,4.9510756,3.309401,3.9831276,4.7152143,2.6050878,1.8273503,2.6498299,0,0,0.95113599,5,0,-0.72342706,-0.41714165,0.065667622,1.9700476,-0.80911165,-0.23915523,0.21226946,2.072062,-0.49122307,-0.20299761,0.18775021,2.1974509,3.1446104,2.5015221,2.5015221,2.1203654,2.1203654,-2.2236948,0,4.3949108,3.3693886,0,14,14,1,0,8.1000004,3.4082839,1.9911112,5.3959842,2.1532969,1.2037791,1.1619157,3,0,1,0,1.992,-2.4700899,3.3484478,1,1,6,1,1,1,0,0,0,0.71416515,-0.71416515,0.44100457,0.36159414,47.425484,19.836529,0,0,9.0208454,0,6.6995511,0,0,0,11.908636,0,33.931049,0,0.61457354,0.35583714,0.26339462,0.38542646,0.64416289,0.12203184,79.170647,45.839684,33.931049,49.651443,82.982407,15.720397,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.8221,0,0,0,128.8221,0,3,1,1,0,0,0,1.7339,0,7.0856161,9.1210184,50.935009,0,0,0,70.572739,0,17.716862,3.3054399,7.0856161,14.960114,60.056026,0,2.7567475,70.572739,0,0,45.82,0.72192812,4.321928,2.1508632,6.3392239,128.8221,144.11082,0,0,0,0,94.891045,33.931049,0,141.101,114,12,46
O=Cc1cc(OC)c(OC)cc1,3 4-dimethoxybenzaldehyde,,3.03,120-14-9,24.913931,1,1,0,0,3,0,6,0,22,0,3,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.4473484,-2.2913747,-0.57072186,0.35249659,2.2555585,-2.2810943,-0.5177713,0.47643778,2.4189928,-2.0087702,-0.29208183,0.63554907,2.5486407,15.72207,3,0.25,6,22,1,12,1,3,0.25,15,0,8.9746914,7.0341458,5.809401,6.5604777,5.8123918,3.4871562,2.0267091,2.8745749,0,0,0.79987466,7,0,-0.78350323,-0.4202441,-0.1071291,2.1325645,-0.89000952,-0.30314115,0.059172861,2.2821248,-0.48455185,-0.19974914,0.077934697,2.4139543,3.4703834,5.0816021,5.0816021,1.680479,1.680479,-1.9167187,0,4.3454771,4.5339093,0,14,14,1,0,10.083333,4.8888888,2.4930749,7.4624853,3.5079942,1.7456119,2.1815295,3,0,1,0,1.53174,-1.49175,4.5997314,0,1,6,1,1,3,0,0,0,0.93457514,-0.93457514,0.25061423,0.34851807,49.634022,0,16.917038,71.316856,22.058474,0,0,0,0,0,0,0,13.566921,5.0075121,0.77236575,0.10405797,0.10405797,0.22763428,0.89594203,0.12357631,137.86792,18.574432,18.574432,40.632908,159.92639,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,178.50082,0,0,0,178.50082,0,4,1,1,0,0,0.16666667,1.5163,21.999775,0,20.14522,0,27.047791,70.767738,0,52.929554,0,10.486856,4.49335,23.862217,21.999775,0,13.672431,0,52.929554,0,90.912956,35.529999,0.65002245,4.5849624,2.5133512,6.8640714,178.50082,195.15057,18.574432,0,0,0,137.86792,22.058474,18.574432,166.17599,198,16,54
O(C)c1ccc(CN)cc1,4-methoxybenzylamine,,3.74,2393-23-9,23.316723,1,1,0,0,2,0,6,0,21,1,3,10,8,30.184917,1.4373771,0,0,8,0,0,11,0,1,1,0,0,2.2137659,-2.3729408,-0.58599287,0.53505266,2.2925713,-2.4783297,-0.51662803,0.652147,2.4257522,-2.0723822,-0.38562268,0.72845131,2.5945616,13.281277,2,0.2,6,21,0,10,2,2,0.2,15,0,7.3973413,6.0021062,5.0165076,5.6902347,4.8637033,3.1955414,2.1749206,3.0412414,0,0,0.74729168,7,0,-0.83194476,-0.40252236,-0.000117671,2.1133802,-1.3370693,-0.29005307,0.12687166,2.2615998,-0.48975757,-0.20204537,0.1408747,2.3997893,2.989687,3.6420605,2.7641134,-1.1204466,1.3386226,-1.4914659,0,3.252296,4.0743089,0.99653602,14,4.541081,1.023351,3.3774762,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,2,2,1,0,1.118,-1.10018,4.1703053,0,1,6,1,1,2,0,0,0,0.45857495,-0.45857495,0.39502069,0.71457255,31.616989,8.458519,20.299505,35.658428,0,0,0,33.825527,0,17.742489,0,0,0,2.503756,0.98332,0.36022583,0.016680008,0.016680008,0.6397742,0,147.60146,54.071774,2.503756,2.503756,96.033447,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.10522,0,0,0,150.10522,0,4,0,1,0,0,1,1.4203,43.897076,0,0,0,3.185575,35.383869,0,70.572739,0,23.683006,4.1090398,0,10.999887,0,8.4290028,32.897186,89.012314,0,35.383869,35.25,0.72192812,4.321928,2.4572477,6.2873545,150.10522,168.73465,2.503756,0,0,0,129.85898,0,20.246246,137.18199,125,11,44
Clc1c(N)c([N+](=O)[O-])cc(Cl)c1,2 4-dichloro-6-nitroaniline,,4.4200001,2683-43-4,21.391172,1,1,0,0,0,0,6,0,16,1,1,12,9,34.490227,2.1556392,0,0,6,2,0,4,0,2,2,0,0,2.6393769,-2.1632202,-0.56289572,0.56252623,2.2574773,-2.3197491,-0.23144479,0.93266302,2.4151046,-1.8781087,-0.23528497,0.92418289,2.5309803,5.8088279,1,0.083333336,6,16,1,12,1,1,0.083333336,9,0,9.3009653,7.2635479,3.1547005,3.7236147,5.5197444,3.6660242,1.6547005,2.2996597,0,0,1.0931644,5,0,-0.78769922,-0.41828635,0.019901836,2.0475953,-1.3342017,-0.1265,0.38620302,2.2235126,-0.49063796,-0.066864759,0.41920933,2.3295779,4.3388653,4.4192357,1.0641588,2.5258994,2.5258994,-3.0076919,0,4.9131646,4.5399923,0,14,14,1,0,10.083333,3.8062284,2.25,9.1054821,3.4025795,1.995472,2.5818439,4,2,1,0,2.4230001,-3.3645699,4.4858027,1,1,6,1,1,1,0,0,0,0.77256143,-0.77256143,0.39145145,0.33430269,15.808495,28.876022,6.6995511,0,0,0,6.6995511,0,76.90638,0,0,0,33.931049,0,0.75946987,0.65614933,0.20086928,0.24053012,0.34385067,0.039660841,128.29045,110.83743,33.931049,40.6306,58.083618,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.92105,0,0,0,168.92105,0,3,1,1,0,0,0,2.4837999,32.897186,7.0856161,0,50.935009,0,0,7.0012131,35.286369,0,83.810783,4.7528801,7.0856161,0,50.935009,7.0012131,5.513495,68.183556,0,78.297287,71.839996,0.65002245,4.5849624,2.2602959,6.8925805,168.92105,185.68477,0,0,0,17.742489,117.24751,33.931049,17.742489,207.01599,184,17,58
ClCCCCCCC#N,7-Chloroheptanonitrile,,4.5300002,22819-91-6,23.601517,1,0,0,1,1,0,0,0,21,0,1,9,7,29.567631,1.4079825,0,0,7,1,0,12,0,1,0,0,0,2.6038775,-2.6391816,-0.22379425,0.1646959,2.5989149,-2.5028155,-0.056450151,0.48347136,2.7437644,-2.3959455,-0.008011039,0.50596935,2.8445439,14.198484,5,0.625,0,20,0,8,7,6,0.75,19,1,6.9497476,6.3237476,4.7426405,4.9497476,4.4142137,3.8789439,2.8535533,3,0,0,0.80227965,8,0,-0.79106611,-0.29219428,-0.04722767,2.2108674,-0.75844938,-0.1230848,0.20036764,2.3452632,-0.5298115,-0.095571339,0.23308979,2.4307415,2.2289855,3.0326021,3.0326021,2.1339531,2.1339531,-1.92726,0,1.0982976,3.8948948,0,14,14,1,0,9,8,8,8.9218445,7.9210172,7.9118915,7.8522315,1,0,1,0,2.188,-1.73564,4.1688929,1,1,0,1,0,6,0,0,0,0.30957612,-0.30957612,0.34048888,0.63268089,63.233978,38.419209,15.808495,0,0,0,0,0,0,29.581947,17.742489,0,0,0,1,0.28718704,0,0,0.71281296,0,164.78612,47.324436,0,0,117.46168,0,0.5,1,0,0,0,0,1,0,0,0,1,0,164.78612,0,0,0,164.78612,0,4,1,0,0,0,1,2.6992841,0,0,0,66.844536,0,0,0,0,94.342026,39.148643,3.9418001,0,31.059357,0,16.601746,0,94.342026,19.183437,39.148643,23.790001,0.71696228,4,2.7942088,5.9168892,164.78612,166.44695,17.742489,0,0,0,126.74412,20.299505,17.742489,145.633,120,6,30
O=C(O)CN(CC(=O)O)CC(=O)O,nitrilotriacetic acid,,2.28,139-13-9,22.473137,0,0,2,4,7,0,0,0,22,6,13,13,3,38.55862,1.7526646,0,0,6,0,0,9,0,1,6,0,0,3.895556,-2.5208707,-0.51567763,0.45727575,2.5453827,-2.7204936,-0.48978317,0.39226127,2.3398747,-2.2746756,-0.30528545,0.58577096,2.7793529,14.692863,6,0.5,0,21,3,12,4,6,0.5,18,0,10.430721,6.6349196,3.6213202,3.8533711,5.9135914,3.2925363,1.0606601,1.2247449,0,0,1.0309895,6,0,-0.8027935,-0.48125502,0.10249857,2.1991518,-0.97501862,-0.47734806,0.036170315,2.032676,-0.50135535,-0.24192245,0.21082792,2.4120014,8.3529348,12.99476,4.246263,-4.0540528,-1.5654345,0.22634211,0,2.8638082,4.183691,-1.9999213,1.987149,14,1.0027912,14.011413,13,6.4533334,8.333333,10.353063,5.0324931,6.3832707,4.0078244,7,3,1,0,-1.318,0.52405,4.0036364,0,1,0,1,0,6,0,0,0,1.4706854,-1.4706854,0.21591529,0.17683221,0,0,0,60.898518,0,0,44.125496,0,0,40.700764,0,0,40.700764,0,0.54498583,0.43664363,0.21832182,0.45501417,0.5633564,0.23669234,101.59928,81.401527,40.700764,84.826263,105.02402,44.125496,0.5,1,0,0,0,0,1,0,0,0,1,0,186.42554,0,0,0,186.42554,0,3,0,0,0,0,0.07692308,-1.4578,0,26.360706,71.586647,131.47441,0,0,0,0,0,0,3.9347401,71.586647,3.1243138,76.155678,0,0,0,78.55513,0,115.14,0.5894835,4.5849624,2.5766213,7.1046243,186.42554,176.59442,0,0,0,0,60.898518,44.125496,81.401527,191.13899,270,12,54
FC(F)(F)c1ccc(F)cc1,4-fluorobenzotrifluoride,,3.3699999,402-44-8,17.215172,0,0,1,1,0,0,6,0,15,0,0,11,11,22.951874,1.530125,0,0,7,0,4,4,0,0,0,0,0,2.4274511,-2.1808944,-0.60724217,0.58836222,2.3503137,-2.0596445,-0.41257495,0.78662997,2.4562054,-1.9760898,-0.42711407,0.76321471,2.5237,9.1848278,0,0,6,15,0,11,2,1,0.090909094,9,0,8.4831276,5.321259,3.809401,4.4831276,4.9990187,2.8272963,2.0713673,2.9216683,0,0,1.0389725,6,0,-0.70465654,-0.39199412,0.028674616,2.0156541,-0.59057242,-0.21084295,0.26127496,2.1587543,-0.46440035,-0.19177237,0.17029932,2.2498059,1.2892383,2.5560391,2.5560391,2.6736662,2.6736662,-2.3591461,0,3.204638,3.2621558,0,14,14,1,0,9.090909,3.1640625,2.5,6.6612787,2.2375963,1.7122222,1.355023,0,0,1,0,2.9937601,-2.7364099,3.2475982,0,1,6,1,1,0,0,0,0,0.70174539,-0.70174539,0.59648383,0.29094893,63.233978,2.2085397,9.0208454,0,0,0,9.0455017,0,0,0,35.725906,11.908636,0,0,0.84021968,0.36322483,0.090806209,0.15978034,0.6367752,0.06897413,110.18927,47.634544,11.908636,20.954138,83.508865,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,131.1434,0,0,0,131.1434,0,3,0,1,0,0,0,3.1559999,0,0,9.1210184,0,3.185575,0,7.7595162,70.572739,0,59.840454,3.1519001,0,59.840454,16.880533,3.185575,0,70.572739,0,0,0,0.68403846,4.4594316,2.3829169,6.5980496,131.1434,154.0647,0,0,0,0,131.1434,0,0,164.101,152,13,54
ClC(Cl)(Cl)C,1 1 1-trichloroethane,,4.3299999,71-55-6,12.060379,1,1,0,0,0,0,0,0,8,0,0,5,4,12.490225,1.5612781,0,0,2,3,0,3,0,0,0,0,0,3.0237157,-2.2615955,-0.083667807,0.027019098,2.349838,-2.1975844,0.123,0.68949997,2.4594545,-2.0261478,0.1057,0.58530003,2.6119704,4.5396209,0,0,0,7,0,4,2,0,0,7,0,4.5,4.9016805,1.5,1.5,2,2.2008402,0.5,0.5,0,0,1.2811379,2,0,-0.68865079,-0.24366781,-0.1329809,1.5594025,-0.70352173,-0.037,0.52950001,1.7862462,-0.48583317,-0.054299999,0.4253,1.8593676,0.9192329,0.98811132,0.98811132,2.3903081,2.3903081,-1.9494677,0,0,2.2924788,0,14,14,1,0,5,1,0,11.466395,2.8443074,0,6.5227904,0,0,1,0,2.13908,-2.32551,2.4710488,1,1,0,1,0,0,0,0,0,0.24810499,-0.24810499,0.79882807,0.33333334,29.408449,0,0,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.75110132,0,0,0.2488987,0,118.15429,88.745842,0,0,29.408449,0,0.5,1,0,0,0,0,1,0,0,0,1,0,118.15429,0,0,0,118.15429,0,1,1,0,0,0,1,2.3764999,0,0,0,0,0,0,0,0,0,150.77194,2.5964,0,0,0,0,0,0,0,150.77194,0,0.90438145,3,0.9709506,4.25,118.15429,101.76968,0,0,0,0,118.15429,0,0,133.405,16,0,20
OCCCC,1-butanol,,1.41,71-36-3,14.50993,1,1,0,0,1,0,0,0,15,1,2,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.1906097,-2.568614,-0.2176601,0.2878142,2.5197105,-2.4945297,-0.15340202,0.2762312,2.6333053,-2.3302331,-0.12368833,0.35138175,2.7564154,10.93207,2,0.5,0,14,0,4,4,2,0.5,14,0,4.1213202,3.5685339,3.1213202,3.1213202,2.4142137,2.0233345,1.7071068,1.7071068,0,0,0.71809322,4,0,-0.80275744,-0.22879887,-0.013054555,1.9731842,-0.87367135,-0.13612308,-0.024760576,2.0654869,-0.52934867,-0.12459568,0.044602502,2.1765308,1.3332843,2.2012794,1.1055646,0.91561937,0.91561937,-0.46826181,0,0,2.16747,0,14,14,1,0,5,4,4,5,4,4,4,1,1,1,0,0.99299997,-0.43220001,2.2628465,0,1,0,1,0,2,0,0,0,0.22042599,-0.22042599,0.82614315,1,61.02544,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.85962957,0.14037044,0.14037044,0.14037044,0.85962957,0,83.083916,13.566921,13.566921,13.566921,83.083916,0,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.77880001,25.385227,0,0,20.926258,0,0,0,0,37.736813,33.326015,2.1993799,0,25.385227,0,0,0,37.736813,20.926258,33.326015,20.23,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,74.123001,20,2,14
Clc1c(N)ccc(Cl)c1,2 4-Dichloroaniline,,4.21,554-00-7,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-2.1966879,-0.62317443,0.64333034,2.1483741,-2.3185716,-0.36981881,0.920196,2.3684382,-1.8430316,-0.35700127,0.93134028,2.5030451,5.6460352,0,0,6,14,0,9,1,0,0,8,0,6.8533711,6.077188,3.2320509,3.8533711,4.1983771,3.1606023,1.7380339,2.4663265,0,0,0.98833424,5,0,-0.80648267,-0.38653737,0.048292991,1.906876,-1.334204,-0.15214434,0.39862904,2.1358695,-0.4052023,-0.12470915,0.38189355,2.2472665,1.6469971,2.9961879,0.57557464,2.4983571,2.4983571,-2.520483,0,3.7102003,3.8561749,0,14,14,1,0,7.1111112,2.7222223,1.704142,7.0133772,2.6796961,1.6744504,2.088191,1,2,1,0,2.4530001,-2.5743401,3.9566464,1,1,6,1,1,0,0,0,0,0.2628575,-0.2628575,0.30664447,0.37859896,47.425484,15.739044,0,0,0,0,0,0,76.90638,0,0,0,0,0,1,0.54905319,0,0,0.45094678,0,140.07091,76.90638,0,0,63.164528,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.07091,0,0,0,140.07091,0,3,0,1,0,0,0,2.5755999,32.897186,0,0,0,0,0,7.0012131,52.929554,0,81.054039,4.08744,0,0,0,7.0012131,2.7567475,85.826744,0,78.297287,26.02,0.7642045,4.1699252,2.0374763,6.0213828,140.07091,158.83189,0,0,0,17.742489,122.32842,0,17.742489,162.019,84,10,42
Clc1c(Cl)cc(OCC(=O)O)c(Cl)c1,2 4 5-Trichlorophenoxyacetic acid,,3.71,93-76-5,26.359964,0,0,1,1,3,0,6,0,19,2,5,14,10,35.591206,1.8732214,0,0,8,3,0,5,0,0,3,0,0,2.3907599,-2.2450242,-0.65399998,0.59020507,2.3151386,-2.4018011,-0.44733176,0.95396161,2.4245906,-1.9982677,-0.31725276,0.95495898,2.5579109,9.6000347,3,0.21428572,6,19,1,14,2,3,0.21428572,12,0,10.715178,9.0271978,4.3618073,5.0080719,6.5029078,4.6296244,2.0082538,2.7079082,0,0,1.0900121,8,0,-0.75426149,-0.42093036,0.054801371,2.0460556,-0.94294119,-0.29005727,0.4465355,2.2443767,-0.46847504,-0.17413071,0.4190442,2.3498411,3.8393326,5.5338602,2.5158255,3.1101713,3.242836,-3.5245759,0,4.8068724,5.3553524,-0.99918419,3.9119513,14,1.006639,4.2395129,12.071428,5.1855955,3.5918367,12.87066,5.5574856,3.8645799,5.109179,3,1,1,0,3.2130001,-3.63397,5.4647174,0,1,6,1,1,3,0,0,0,0.96700829,-0.96700829,0.34293875,0.32973748,31.616989,13.559239,8.458519,0,22.058474,0,14.708499,0,88.745842,13.566921,0,0,13.566921,2.503756,0.74692816,0.56701076,0.076972313,0.25307187,0.43298921,0.17609955,155.94751,118.38344,16.070677,52.83765,90.401718,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,208.78516,0,0,0,208.78516,0,4,0,1,0,0,0,3.1101999,10.999887,7.7454643,23.862217,46.311485,0,0,10.50182,35.286369,0,122.68936,5.4602799,23.862217,10.999887,25.385227,15.745248,0,35.286369,28.671722,117.44593,46.529999,0.59167278,4.8073549,2.8004246,7.2967215,208.78516,229.76259,2.503756,0,0,0,164.43906,14.708499,29.637598,255.48399,318,18,66
O=C(CCC(=O)C)C,2 5-Hexanedione,,1.8,110-13-4,18.83193,1,1,0,0,2,0,0,0,18,0,2,8,4,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.9754319,-2.4467473,-0.18079902,0.16357669,2.5129735,-2.4422038,-0.098755859,0.21218102,2.5388489,-2.2183323,-0.048749674,0.28589049,2.7524762,12.84807,3,0.42857143,0,17,2,7,5,3,0.42857143,15,0,6.5689139,5.23071,4.4142137,4.5689139,3.6258976,2.615355,2.2071068,2.4711971,0,0,0.78055644,5,0,-0.7181778,-0.24220499,-0.078366987,2.0679698,-0.81410682,-0.14282921,-0.025262471,2.0919905,-0.4970572,-0.11441638,0.036232416,2.2914033,3.2778358,4.4765735,4.4765735,0.62303567,0.62303567,-0.86461997,0,1.3796303,3.1019211,0,14,14,1,0,8,3.9375,7.1999998,6.1857958,2.9159999,5.1321602,2.2547226,2,0,1,0,-0.17200001,-0.031800002,3.2126501,0,1,0,1,0,3,0,0,0,0.59207022,-0.59207022,0.25592449,0.5,0,90.433891,0,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.79823858,0.20176145,0.20176145,0.20176145,0.79823858,0,107.35093,27.133842,27.133842,27.133842,107.35093,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,1,0,0,0,1,0.94459999,0,11.375222,47.724434,0,0,0,0,0,37.736813,66.652031,3.0596001,47.724434,0,0,0,0,37.736813,11.375222,66.652031,34.139999,0.75787848,3.8073549,2.2623148,5.6119804,134.48477,133.32027,27.133842,0,0,0,90.433891,16.917038,27.133842,114.144,74,5,30
Clc1cnc(O)cc1,5-chloro-2-pyridinol,,2.5699999,4214-79-3,15.549172,1,1,0,0,2,0,6,0,12,1,3,8,5,23.40991,1.9508258,0,0,5,1,0,4,0,1,1,0,0,2.2646422,-2.0849831,-0.6857518,0.68679696,2.0819352,-1.9443966,-0.54449254,0.86980444,2.2763588,-1.7810971,-0.41243035,0.95225912,2.3894243,6.1128278,0,0,6,12,0,8,1,0,0,6,0,5.9831276,4.7603712,2.7320509,3.2760208,3.7876937,2.4717178,1.1993587,1.7247449,0,0,0.9579215,5,0,-0.73978901,-0.42419502,0.10255022,1.7895044,-0.76167125,-0.30074248,0.2619735,1.9749269,-0.43048826,-0.18957634,0.35508376,2.0881848,3.1313622,3.4454412,1.4308766,1.0636705,1.3165179,-1.5835986,0,3.4719005,3.1452641,-0.001972395,9.7032413,12.38522,1.1850646,1.9791896,6.125,2.52,1.8,5.2538371,2.1077666,1.4725032,1.3842328,2,1,1,0,1.362,-0.81033999,3.2266018,0,1,6,1,1,0,0,0,0,0.46704349,-0.46704349,0.45562354,0.46556059,31.616989,4.5197463,20.299505,0,12.949531,0,0,0,29.581947,0,13.566921,5.6825762,0,0,0.84239089,0.4130654,0.048068937,0.15760908,0.58693457,0.10954014,99.585106,48.831444,5.6825762,18.632107,69.385773,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.21722,0,0,0,118.21722,0,3,0,1,0,0,0.25,1.4406,25.385227,16.78553,0,0,0,0,3.5006065,52.500725,0,43.963245,3.0911801,0,42.170757,0,8.3152075,0,52.500725,0,39.148643,33.119999,0.8112781,4,1.9905418,5.649457,118.21722,131.02744,5.6825762,0,0,0,86.018188,12.949531,19.249496,129.54599,62,7,36
P(=O)(OCC)(OCC)Oc1ccc([N+](=O)[O-])cc1,paraoxon,,3.8199999,311-45-5,36.4771,0,0,1,2,4,0,6,0,32,0,4,18,11,57.967976,1.8114992,0,0,10,0,0,14,0,1,6,1,0,2.4274604,-2.4644189,-0.43380904,0.32134116,2.5003662,-2.4461167,-0.47012722,0.4412322,2.6263726,-2.2186954,-0.19401623,0.54820538,2.7614322,30.746899,7,0.3888889,6,32,1,18,6,7,0.3888889,25,0,13.596012,10.961959,6.7236147,7.3973413,8.5041494,6.7967005,3.2355807,4.0472069,0,0,0.94388461,10,0,-0.75450379,-0.40024689,-0.077813618,2.3137729,-1.2945524,-0.27697814,0.078859918,2.4452763,-0.51723373,-0.17698149,0.15349378,2.5611703,6.8519773,7.4517293,7.4517293,2.2910397,2.2910397,-3.2010972,1.3578795,4.4367161,6.7728357,0,14,14,1,0,16.055555,7.5555553,5.2674899,14.506742,6.7835999,4.7071972,5.4671073,7,0,1,0,1.8660001,-3.01267,6.7088218,1,1,6,1,1,7,0,0,0,1.3722678,-1.3722678,0.30808535,0.18822683,90.433891,44.103542,44.116947,0,0,6.6995511,18.713068,0,0,15.729136,0,4.6659718,43.262993,0,0.7260564,0.23777412,0.17902304,0.27394363,0.76222587,0.094920576,194.38351,63.6581,47.928963,73.341583,204.067,25.412621,0.5,1,0,0,0,0,1,0,0,0,1,0,267.7251,0,0,0,267.7251,0,5,1,1,0,0,0.83333331,2.0845001,29.355396,7.0856161,13.843261,92.787521,0,0,0,70.572739,0,91.347046,6.3896399,43.36264,6.9216304,50.935009,5.2434282,2.7567475,70.572739,41.852516,83.34687,90.580002,0.50325835,5.1699252,3.155273,8.0266657,267.7251,276.6069,29.727053,0,0,0,185.35393,52.644115,29.727053,275.19699,661,24,84
S=C1SC(N)=NN1,5-amino-1 3 4-thiadiazole-2-thiol,,4.8200002,2349-67-9,14.620379,1,0,0,1,2,0,0,0,10,2,4,7,1,19.709505,1.9709506,0,0,2,0,0,3,0,3,0,0,2,2.3280816,-2.0569954,-0.27198702,0.66271925,2.1602628,-2.4233918,-0.28461561,0.83936322,2.1273069,-1.6683282,-0.043292236,1.0681894,2.6353323,6.6996212,0,0,0,10,2,7,0,0,0,8,0,5.276021,4.9740534,1,1.1547005,3.2876937,2.8230062,0,0,0,0,1.1444967,4,0,-0.83266938,-0.31031933,0.17651759,1.6356428,-1.3701301,-0.47290182,0.4494696,1.6699456,-0.42822349,-0.063730001,0.58597082,2.0854354,5.0638113,5.5268574,0,-0.29554838,-0.29476422,-1.0614929,0,2.6962399,3.2293766,0.001822762,13.031649,9.7384768,1.0137837,0.001107258,5.1428571,1.8518518,1.1851852,5.3412676,1.9370729,1.2495075,1.4780606,3,3,1,0,2.6440001,-1.95868,3.0713584,0,1,5,1,1,0,0,0,0,0.38795686,-0.38795686,0.58911985,0.37932196,10.651674,0,31.384512,0,13.166624,0,0,19.760618,9.4210396,27.163528,0,0,0,0,0.8819645,0.50512058,0,0.11803551,0.49487942,0.11803551,98.381371,56.345188,0,13.166624,55.202808,13.166624,0.5,1,0,0,0,0,1,0,0,0,1,0,111.548,0,0,0,111.548,0,2,0,1,0,0,0.71428573,-0.1626,50.785416,0.69307917,0,0,0,16.663008,0,0,0,77.411568,3.49491,0,16.663008,17.888229,0,32.897186,0,0.69307917,77.411568,82.5,0.86312056,3.8073549,1.7170408,5.2595143,111.548,113.73996,40.80555,0,0,27.163528,19.760618,23.818298,67.969078,133.19901,41,4,32
Oc1c(O)cccc1,catechol ,,4.1100001,120-80-9,16.164759,1,1,0,0,2,0,6,0,14,2,4,8,6,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.3570278,-2.1694741,-0.7340076,0.77311695,2.1358912,-1.9702497,-0.66858035,0.80432159,2.3929772,-1.8569477,-0.57556772,0.92023975,2.4468248,6.5592418,0,0,6,14,0,8,0,0,0,8,0,5.9831276,4.2038283,3.309401,3.9831276,3.8045304,2.2745638,1.8273503,2.6498299,0,0,0.83034712,4,0,-0.75900996,-0.44391006,0.1713569,1.8965738,-0.76651859,-0.29491141,0.16228306,2.1175156,-0.43219635,-0.24081759,0.26421291,2.1861193,1.7230713,5.0261149,1.2035706,0.85293305,0.85082728,-0.93733531,0,3.4271264,3.0371783,-0.021086823,8.6667328,14,1.1076484,0.012705658,6.125,2.52,1.4876033,4.3645353,1.6948504,0.95031607,0.9246543,2,2,1,0,1.288,-0.66097999,3.0341504,0,1,6,1,1,0,0,0,0,0.37555259,-0.37555259,0.41549969,0.5,63.233978,0,0,16.917038,0,0,0,0,0,0,27.133842,0,0,0,1,0.25291398,0,0,0.74708599,0,107.28486,27.133842,0,0,80.151016,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,0,1,0,0,0,1.0978,50.770454,0,0,0,0,0,0,70.572739,0,10.486856,2.97716,0,50.770454,0,10.486856,0,70.572739,0,0,40.459999,0.8112781,4,1.8352377,5.6729054,107.28486,125.3259,0,0,0,0,80.151016,0,27.133842,110.112,60,8,36
O=C(O)C,Acetic acid,,2.9300001,64-19-7,7.791172,1,1,0,0,2,0,0,0,8,2,4,4,1,12,1.5,0,0,2,0,0,4,0,0,2,0,0,2.5914834,-2.1126781,-0.34313339,0.32402351,2.2029383,-2.1788414,-0.29387939,0.31123307,2.1805754,-1.9099463,-0.17495027,0.43853068,2.4089134,5.3308282,0,0,0,7,1,3,1,0,0,6,0,3.5773504,2.3554618,1.5,1.5773503,1.7320508,0.92773092,0.5,0.57735026,0,0,0.94611794,2,0,-0.70765167,-0.37115502,0.032638159,1.4933616,-0.87237728,-0.31304502,0.015972581,1.461992,-0.46941051,-0.17854132,0.13331607,1.6920401,2.2611809,4.4864602,1.6757512,-0.30495745,-0.28176248,0.15862127,0,0.95450735,1.3971273,-0.99059439,4.9774923,14,1.0546956,2.7819705,4,1.3333334,0,2.997,0.86699998,0,0.64959973,2,1,1,0,-0.079000004,0.40626001,1.3916161,0,1,0,1,0,0,0,0,0,0.41088387,-0.41088387,0.73499775,0.63663435,0,0,29.408449,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.60315639,0.38082162,0.19041081,0.39684361,0.61917835,0.20643279,42.975372,27.133842,13.566921,28.275419,44.116947,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,71.250793,0,0,0,71.250793,0,1,0,0,0,0,0,0.090899996,0,7.7454643,23.862217,25.385227,0,0,0,0,0,33.326015,1.3309799,23.862217,0,25.385227,0,0,0,7.7454643,33.326015,37.299999,0.95443398,2.5849626,1,3.5032582,71.250793,59.210377,0,0,0,0,29.408449,14.708499,27.133842,60.051998,9,0,12
O=C(O)c1ccc(-c2ccccc2)cc1,4-biphenylcarboxylic acid,,4.1599998,92-92-2,31.15193,0,0,1,1,2,0,12,0,25,2,4,15,12,32.771408,1.3108563,0,0,13,0,0,10,0,0,2,0,0,1.7857237,-2.2481441,-0.64593458,0.69811022,2.2174499,-2.1159899,-0.53807992,0.80591482,2.4031584,-1.9048668,-0.49986199,0.85431087,2.5592263,11.89007,2,0.125,12,26,1,16,0,2,0.125,13,0,10.673362,8.0516148,7.1961522,8.6733618,7.2708569,4.6597819,4.2320509,6.1161566,0,0,0.76163095,9,0,-0.75388068,-0.38882184,0.080951594,2.244504,-0.8540858,-0.26386139,0.16445385,2.4123285,-0.40342987,-0.21605732,0.19305076,2.5628865,2.2988751,5.8508124,3.0286667,2.7796061,3.0492313,-3.7622235,0,7.4713111,5.9117403,-0.99525678,4.6781359,14,1.030571,3.190104,11.484375,5.3650794,2.9822485,7.5647187,3.4162567,1.846494,1.722868,2,1,1,0,3.543,-3.7806599,5.9380326,0,1,12,1,2,2,0,0,0,0.40089893,-0.40089893,0.80879623,0.64008933,146.69353,2.2085397,0,0,0,0,14.708499,79.042473,0,13.566921,0,0,13.566921,0,0.85176277,0.14225236,0.071126178,0.14823721,0.85774767,0.077111036,162.46899,27.133842,13.566921,28.275419,163.61057,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.74442,0,0,0,190.74442,0,5,0,2,0,0,0.80000001,3.0518,0,7.7454643,0,25.385227,27.047791,0,0,165.15981,0,0,5.8837299,23.862217,0,25.385227,3.185575,6.37115,158.78867,7.7454643,0,37.299999,0.59002918,5,2.9371459,7.4774876,190.74442,247.02383,0,0,0,0,148.90207,14.708499,27.133842,198.22099,388,20,74
ClC(Cl)CCl,1 1 2-Trichloroethane,,3.3699999,79-00-5,12.060379,1,1,0,0,0,0,0,0,8,0,0,5,4,12.490225,1.5612781,0,0,2,3,0,3,0,0,0,0,0,2.5395389,-2.2599328,-0.091023639,0.033344705,2.3497789,-2.3181896,0.18121612,0.62194836,2.3637927,-2.0123472,0.15844823,0.53176188,2.613167,4.5396209,1,0.25,0,7,0,4,3,1,0.25,7,0,4.2844572,4.6861372,1.2844571,1.2844571,2.2700555,2.5193393,0.40824831,0.40824831,0,0,1.2811379,3,0,-0.67924857,-0.2505483,-0.12606531,1.5590359,-0.83709568,0.007203092,0.44970822,1.7204721,-0.46117401,-0.004065282,0.37086773,1.8592366,0.96919847,1.404657,1.404657,2.2591019,2.2591019,-1.8112247,0,0,2.2924788,0,14,14,1,0,5,2.25,4,11.466395,6.3996916,15.218684,14.676278,0,0,1,0,1.94636,-1.76711,2.5274017,1,1,0,1,0,1,0,0,0,0.30240819,-0.30240819,0.57802469,0.36698166,0,0,18.119701,6.8309531,0,0,0,0,59.163895,29.581947,0,0,0,0,1,0.78055036,0,0,0.21944964,0,113.6965,88.745842,0,0,24.950655,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,113.6965,0,0,0,113.6965,0,2,1,0,0,0,1,2.0288999,0,0,5.0408592,19.183437,0,0,0,0,0,117.44593,2.6214001,0,0,0,5.0408592,0,0,19.183437,117.44593,0,0.90438145,3,1.5219281,4.1971598,113.6965,101.76968,0,0,0,0,106.86554,6.8309531,0,133.405,18,2,16
Clc1c(Cl)cccc1S,2 3-Dichlorothiophenol,,4.9099998,17231-95-7,20.487171,0,0,1,1,0,0,6,0,13,0,0,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,0,0,1,2.4796133,-2.1330142,-0.68310231,0.6747188,2.1255677,-1.9086694,-0.4560388,1.0611424,2.3847065,-1.791692,-0.42895561,1.0674508,2.4871933,7.4928279,0,0,6,13,0,9,1,0,0,7,0,6.8533711,6.8414783,3.2320509,3.8533711,4.2152143,3.5487309,1.7440169,2.4831634,0,0,1.0330772,4,0,-0.72929651,-0.41430834,0.066717871,1.8633665,-0.53486943,-0.22056367,0.41631639,2.1274071,-0.39815557,-0.12489529,0.45310751,2.2215769,1.1659614,1.7435582,0.28723016,3.1398842,3.2744281,-3.3191571,0,3.717447,4.1764412,-0.72391915,6.581346,14,1.8025703,0.76730067,7.1111112,2.7222223,1.4693878,8.8597202,3.4912989,1.9368756,3.4368815,0,0,1,0,3.575,-3.8714399,4.3817496,0,1,6,1,1,0,0,0,0,0.21198548,-0.21198548,0.35203403,0.38374269,51.610085,9.0394926,0,0,0,0,0,31.384512,59.163895,0,0,0,0,0,1,0.59887308,0,0,0.40112689,0,151.19798,90.548409,0,0,60.649578,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,151.19798,0,0,0,151.19798,0,3,1,1,0,0,0,3.2821,0,0,0,0,0,1.5507339,7.0012131,52.929554,46.107109,78.297287,4.3715,0,0,1.5507339,7.0012131,0,52.929554,0,124.4044,38.799999,0.7642045,4.1699252,1.9031855,6.0367746,151.19798,169.43359,0,0,0,0,119.81347,31.384512,0,179.06999,82,11,42
Clc1cnccc1,3-chloropyridine,,3.3199999,626-60-8,14.747172,1,1,0,0,1,0,6,0,11,0,1,7,6,18.444107,1.6767371,0,0,5,1,0,4,0,1,0,0,0,2.2149367,-2.0698814,-0.61118853,0.66033804,2.0514567,-1.9320363,-0.42820823,0.89828807,2.2315829,-1.7561291,-0.39638323,0.91634011,2.3710155,6.1128278,0,0,6,11,0,7,1,0,0,5,0,5.112884,4.3905082,2.809401,3.4057775,3.3938468,2.3273613,1.2440169,1.8164966,0,0,0.88356376,4,0,-0.74240363,-0.37212601,0.06626799,1.7400142,-0.72397763,-0.23622474,0.32975939,1.9112651,-0.40133891,-0.1588771,0.33354014,2.0502906,2.3486419,1.5574191,1.5574191,1.7824,1.7919208,-1.85387,0,3.2877054,2.9404352,0.022086842,14,8.6461668,1.111881,0.013314986,5.1428571,2.34375,1.5,4.3015647,1.8925474,1.1641303,1.1629878,1,0,1,0,1.265,-0.86102998,3.0741241,0,1,6,1,1,0,0,0,0,0.32205674,-0.32205674,0.34218982,0.74966413,31.616989,24.819252,20.299505,0,0,0,0,0,29.581947,0,0,5.6825762,0,0,0.94926286,0.31486106,0.050737165,0.050737165,0.68513894,0,106.3177,35.264523,5.6825762,5.6825762,76.735748,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,112.00027,0,0,0,112.00027,0,3,0,1,0,0,0.2857143,1.735,0,16.78553,0,0,0,0,3.5006065,69.71508,0,39.148643,2.9247,0,16.78553,0,3.5006065,0,69.71508,0,39.148643,12.89,0.86312056,3.8073549,1.7608353,5.2548308,112.00027,123.94691,5.6825762,0,0,0,106.3177,0,5.6825762,113.547,42,5,30
O=[N+]([O-])c1cc(N)c(C)cc1,2-methyl-5-nitroaniline,,4.04,99-55-8,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4406667,-2.2993829,-0.33116415,0.40359256,2.290875,-2.3474693,-0.17759976,0.55939311,2.430841,-2.0081196,-0.14459457,0.58499956,2.5787477,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1090608,3.1154642,2.2380338,3.0436769,0,0,0.86592633,6,0,-0.80914843,-0.41832906,-0.036069222,2.1375372,-1.3344641,-0.17091051,0.11395632,2.2673852,-0.49248114,-0.12650298,0.1767,2.4044869,3.8654034,4.9542432,2.043829,1.3743843,1.3743843,-1.873243,0,4.495286,4.1290178,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-2.0564599,4.0223117,1,1,6,1,1,1,0,0,0,0.62549984,-0.62549984,0.46213832,0.41294542,45.216946,42.344574,0,0,0,6.6995511,0,2.2085397,0,17.742489,0,0,33.931049,0,0.72573417,0.3637163,0.22904231,0.2742658,0.6362837,0.045223497,107.51255,53.882076,33.931049,40.6306,94.26107,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.3710012,6.6055841,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,152,14,52
Clc1c(Cl)c(Cl)cc(N)c1Cl,2 3 4 5-tetrachloroaniline,,5.29,634-83-3,22.380379,0,0,1,1,0,0,6,0,14,1,1,11,10,25.038307,1.7884505,0,0,6,4,0,3,0,1,0,0,0,2.6751878,-2.1781328,-0.65685284,0.61002749,2.1744597,-2.3155787,-0.16563001,1.1252242,2.4259367,-1.8220975,-0.18304709,1.0983071,2.5296626,4.2996211,0,0,6,14,0,11,1,0,0,8,0,8.5938578,8.1902742,3.0773504,3.5938582,5.036581,4.1338124,1.5773503,2.1498299,0,0,1.1588622,5,0,-0.8052336,-0.40645471,0.000795218,1.9280875,-1.3341686,-0.02661196,0.57910848,2.2051115,-0.40508112,-0.060395543,0.54105538,2.2879765,2.1958122,2.587086,0.17584562,3.8364348,3.8364348,-3.8668582,0,4.077126,4.7146935,0,14,14,1,0,9.090909,3.1640625,1.6,11.602071,4.1407156,2.1404414,4.3673525,1,2,1,0,3.631,-4.0429201,4.8109164,1,1,6,1,1,0,0,0,0,0.42187959,-0.42187959,0.19501324,0.23575975,15.808495,24.778538,0,0,0,0,0,0,136.07028,0,0,0,0,0,1,0.7702499,0,0,0.22975008,0,176.6573,136.07028,0,0,40.587032,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,176.6573,0,0,0,176.6573,0,3,0,1,0,0,0,3.8824,32.897186,0,0,0,0,0,14.002426,17.643185,0,159.35132,5.0894399,0,0,0,14.002426,2.7567475,50.540371,0,156.59457,26.02,0.68403846,4.4594316,2.1073608,6.6431947,176.6573,196.64546,0,0,0,17.742489,158.91483,0,17.742489,230.909,140,17,54
ClC(C(=O)O)C,2-chloropropionic acid,,3.1600001,598-78-7,12.397965,1,1,0,0,2,0,0,0,11,2,4,6,3,19.68922,1.789929,0,0,3,1,0,5,0,0,2,0,0,3.077395,-2.3244646,-0.35561079,0.30632859,2.4200618,-2.4062638,-0.27277431,0.4406881,2.3936901,-2.1062474,-0.15985839,0.53122163,2.6456859,6.8440351,1,0.2,0,10,1,5,2,1,0.2,9,0,5.1547008,4.0667057,2.0773504,2.1547005,2.6427345,1.94841,0.86602539,0.91068363,1,1,1.0707681,3,0,-0.70856804,-0.378517,0.014228181,1.7588013,-0.91320145,-0.2970309,0.14049944,1.7692366,-0.49364245,-0.1709199,0.22071622,1.9873167,2.5120008,4.6775851,1.7632151,0.38012794,0.5618304,-0.65449715,0,0.95460105,2.2561512,-0.99964213,3.5538769,14,1.0032027,4.7307758,6,2.2222223,3,6.5457029,2.4735858,3.4066484,2.6985598,2,1,1,0,0.81099999,-0.67887002,2.3403323,1,1,0,1,0,1,0,0,0,0.51247573,-0.51247573,0.61661601,0.5078516,29.408449,0,0,4.5197463,0,0,14.708499,0,0,43.148869,0,0,13.566921,0,0.73161125,0.53834313,0.12877648,0.26838875,0.46165684,0.13961227,77.077065,56.71579,13.566921,28.275419,48.636696,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,105.35249,0,0,0,105.35249,0,2,1,0,0,0,0,0.6983,0,7.7454643,28.588043,25.385227,0,0,0,0,0,72.474655,2.2950799,23.862217,0,25.385227,4.7258277,0,0,7.7454643,72.474655,37.299999,0.85240519,3.321928,1.5655962,4.7883415,105.35249,96.644638,0,0,0,0,63.510143,14.708499,27.133842,108.52399,29,4,22
S=C(NCCCC)NCCCC,N N'-di(n-butyl)thiourea,,4.3800001,109-46-6,34.27586,1,0,0,1,1,0,0,0,32,2,3,12,8,43.032112,1.3447535,0,0,9,0,0,20,0,2,0,0,1,3.0518057,-2.6362104,-0.18855217,0.32173321,2.5494828,-2.7411447,-0.081784695,0.505279,2.639349,-2.3630874,0.041859426,0.57698381,2.823101,24.324141,6,0.54545456,0,31,1,11,4,8,0.72727275,30,0,9.2342043,8.9673853,6.7426405,6.8199911,5.8080606,5.2336926,3.4142137,3.4142137,0,0,0.76444185,10,0,-0.84903437,-0.25035933,0.030495824,2.3132908,-1.1861244,-0.22124048,0.12437252,2.3567655,-0.53012276,-0.054299999,0.15082617,2.5735378,3.9302795,4.8210125,2.2509582,1.9819155,1.9819155,-2.1347404,0,1.2358924,5.5705004,0,14,14,1,0,12,9.090909,9,11.622213,8.7772284,8.6681585,8.5009022,2,2,1,0,2.503,-2.9093699,5.7018685,0,1,0,1,0,6,0,0,0,0.3869358,-0.3869358,0.31603655,0.5,135.2175,40.59901,31.384512,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.051998679,0,0,0.94800133,0,218.56618,11.365152,0,0,207.20102,0,0.5,1,0,0,0,0,1,0,0,0,1,0,218.56618,0,0,0,218.56618,0,5,1,0,0,0,0.91666669,2.0506999,36.0215,0.28452146,0,36.879158,0,0,0,0,75.473625,111.84406,5.8420401,0,0,36.0215,0,0,75.473625,37.163677,111.84406,56.150002,0.61674827,4.4594316,3.0707202,6.7908244,218.56618,220.00233,31.384512,0,0,11.365152,162.64989,13.166624,42.749664,188.339,261,10,44
Brc1ccc(Cl)cc1,4-Bromochlorobenzene,,4.52,106-39-8,18.457172,0,0,1,1,0,0,6,0,12,0,0,8,8,19.509775,1.6258146,0,1,6,1,0,4,0,0,0,0,0,2.2646422,-2.1205649,-0.65871602,0.67420506,2.0956078,-1.9093667,-0.36515692,0.92187095,2.3332286,-1.7842048,-0.34164414,0.96431321,2.4519629,6.082828,0,0,6,12,0,8,1,0,0,6,0,5.9831276,6.4072556,3.309401,3.9831276,3.7876937,3.3702943,1.8213673,2.6329932,0,0,1.1568605,5,0,-0.72562832,-0.39481768,0.045898765,1.8170424,-0.52966011,-0.15286094,0.4307645,2.0668981,-0.39299589,-0.11668487,0.44602701,2.1724339,0.5850842,1.177256,1.177256,3.3378992,3.3378992,-3.0131319,0,3.3946161,3.6772377,0,14,14,1,0,6.125,2.52,1.8,7.343081,3.1066823,2.2732658,2.8515775,0,0,1,0,3.296,-3.2095599,3.9465773,0,1,6,1,1,0,0,0,0,0.13124229,-0.13124229,0.43966466,0.62665826,65.486183,4.5197463,0,0,0,0,0,43.624847,29.581947,0,0,0,0,0,1,0.51117522,0,0,0.48882478,0,143.21272,73.206795,0,0,70.005936,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.21272,0,0,0,143.21272,0,3,0,1,0,0,1,3.1025,0,0,0,0,0,3.0551045,3.5006065,70.572739,0,85.102737,3.9152,0,0,3.0551045,3.5006065,0,70.572739,0,85.102737,0,0.8112781,4,1.9905418,5.649457,143.21272,162.01004,0,0,0,0,143.21272,0,0,191.455,62,7,36
O=C(O)Cc1ccc(O)cc1,4-hydroxyphenylacetic acid,,4.4400001,156-38-7,21.820345,1,1,0,0,3,0,6,0,19,3,6,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.2054572,-2.2907841,-0.6430099,0.70292968,2.3366199,-2.3180583,-0.53807992,0.80591482,2.3923101,-2.024385,-0.49986199,0.85431087,2.5976052,9.7036562,2,0.18181819,6,19,1,11,2,2,0.18181819,12,0,8.2675848,5.8191833,4.5165076,5.2675848,5.1815405,3.1798117,2.5284741,3.4494898,0,0,0.85025275,7,0,-0.76532596,-0.48086351,0.099765055,2.0961444,-0.88938981,-0.37272987,0.16445385,2.2121866,-0.45968637,-0.2398508,0.21437863,2.3725164,3.1077523,7.176064,2.512219,0.78530109,0.89731127,-1.2658961,0,4.2068157,4.0609055,-0.99650586,4.7934713,14,1.0578229,3.0342319,9.090909,4.1326532,3.2653062,6.5231295,2.8546913,2.1793199,1.6928656,3,2,1,0,1.363,-1.0538,4.0458765,0,1,6,1,1,2,0,0,0,0.6154688,-0.6154688,0.49690875,0.42443556,31.616989,0,24.267014,0,0,0,14.708499,33.825527,0,13.566921,13.566921,0,13.566921,0,0.80515671,0.51355368,0.09348838,0.19484326,0.48644632,0.10135489,116.84338,74.526291,13.566921,28.275419,70.592499,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,145.11879,0,0,0,145.11879,0,4,0,1,0,0,0.63636363,1.0192699,25.385227,7.7454643,23.862217,25.385227,3.185575,18.868406,0,70.572739,0,5.2434282,3.9446599,23.862217,25.385227,25.385227,8.4290028,0,89.441139,7.7454643,0,57.529999,0.68403846,4.4594316,2.5872664,6.5690522,145.11879,169.46136,0,0,0,0,89.709534,14.708499,40.700764,152.149,166,11,50
O=C(O)Cc1ccc(OC)cc1,4-methoxyphenylacctic acid,,3.47,104-01-8,24.913931,1,1,0,0,3,0,6,0,22,2,5,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.198601,-2.3109856,-0.56492835,0.46762449,2.3402064,-2.3238206,-0.52077168,0.5764274,2.3998642,-2.036948,-0.33120248,0.67156869,2.6043015,13.80607,3,0.25,6,22,1,12,2,3,0.25,15,0,8.9746914,6.7802181,5.5165076,6.2675848,5.7195454,3.5685773,2.5284741,3.4494898,0,0,0.81482613,8,0,-0.78919512,-0.44632441,0.082545631,2.1499555,-0.88964546,-0.35936815,0.10827316,2.2627604,-0.48381078,-0.21605732,0.19305076,2.4258444,3.19485,6.6024814,3.7518358,1.1822187,1.2960904,-1.6302104,0,4.2070389,4.5153213,-0.99420375,4.7656727,14,1.0362757,3.0705717,10.083333,4.8888888,3.515625,7.4624853,3.5079942,2.4615855,2.1815295,3,1,1,0,1.627,-1.46613,4.5535965,0,1,6,1,1,3,0,0,0,0.75340921,-0.75340921,0.40593058,0.43493637,31.616989,8.458519,15.808495,35.658428,0,0,14.708499,33.825527,0,13.566921,0,0,13.566921,2.503756,0.81864095,0.37394148,0.09469267,0.18135902,0.62605852,0.08666636,138.93488,63.463127,16.070677,30.779177,106.25093,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,0,1,0,0,0.66666669,1.32227,10.999887,7.7454643,23.862217,25.385227,3.185575,54.252274,0,70.572739,0,5.2434282,4.4333801,23.862217,10.999887,25.385227,8.4290028,0,89.441139,7.7454643,35.383869,46.529999,0.65002245,4.5849624,2.7511475,6.8165073,169.71407,191.5697,2.503756,0,0,0,125.36796,14.708499,29.637598,166.17599,217,13,54
Clc1ccc(C(F)(F)F)cc1,4-chloro-1' 1' 1'-trifluorotoluene,,4.4200001,98-56-6,18.838173,0,0,1,1,0,0,6,0,15,0,0,11,11,26.196987,1.7464658,0,0,7,1,3,4,0,0,0,0,0,2.4274511,-2.1880913,-0.58459312,0.60132432,2.3476932,-2.0414824,-0.33751065,0.82973534,2.4661248,-1.9722311,-0.32630554,0.86273777,2.532191,8.4018278,0,0,6,15,0,11,2,1,0.090909094,9,0,8.4831276,6.077188,3.809401,4.4831276,4.9990187,3.2052605,2.0713673,2.9216683,0,0,1.0578002,6,0,-0.71911323,-0.37600663,0.039068729,2.0082319,-0.55220234,-0.14832129,0.2925854,2.1907556,-0.46414843,-0.1167808,0.24954922,2.2693903,1.1695306,1.8644204,1.8644204,3.2846131,3.2846131,-2.9115443,0,3.2898879,3.6380632,0,14,14,1,0,9.090909,3.1640625,2.5,7.8302031,2.6806152,2.0869455,1.9081601,0,0,1,0,3.43276,-3.17572,3.7293491,0,1,6,1,1,0,0,0,0,0.57981801,-0.57981801,0.72191387,0.28605145,63.233978,6.7282863,0,0,0,0,9.0455017,0,29.581947,0,35.725906,0,0,0,0.93732136,0.45253488,0,0.062678605,0.54746509,0.062678605,135.27011,65.307854,0,9.0455017,79.007767,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,144.31561,0,0,0,144.31561,0,3,0,1,0,0,0,3.6703,0,0,0,0,3.185575,0,11.260122,70.572739,0,84.028984,3.6571,0,44.880341,7.7595162,6.6861815,0,70.572739,0,39.148643,0,0.68403846,4.4594316,2.3829169,6.5980496,144.31561,166.87839,0,0,0,0,144.31561,0,0,180.556,152,13,54
N#CCCCCC#N,1 4-dicyanobutane,,2.4300001,111-69-3,18.094343,1,0,0,1,2,0,0,0,16,0,2,8,4,22.490225,1.4056391,0,0,6,0,0,8,0,2,0,0,0,2.556658,-2.5379701,-0.53000963,0.40748006,2.5390525,-2.4055519,-0.41192213,0.49245536,2.6707156,-2.3157725,-0.23507552,0.67332345,2.7632601,10.065656,3,0.42857143,0,15,0,7,5,5,0.71428573,13,2,6.2426405,4.7228541,3.8284271,4.2426405,3.9142137,2.6543205,2.2071068,2.5,0,0,0.72069389,7,0,-0.76504511,-0.41967753,0.089170672,2.0281882,-0.6212182,-0.29924345,0.18517856,2.1411715,-0.5256319,-0.17532554,0.25115117,2.2348695,3.7215075,4.1495166,4.1495166,0.61917514,0.61917514,-1.0684792,0,2.1965961,3.1756229,0,14,14,1,0,8,7,7.1999998,5.2414379,4.2618241,4.1048985,2.7922609,2,0,1,0,0.32600001,-0.51266003,3.3416088,0,1,0,1,0,5,0,0,0,0.39172578,-0.39172578,0.26916865,0.5,31.616989,40.59901,31.616989,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.25470498,0,0,0.74529505,0,139.31796,35.484978,0,0,103.83299,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,139.31796,0,0,0,139.31796,0,4,0,0,0,0,0,1.593968,0,0,0,95.322205,0,0,0,0,75.473625,0,2.9693999,0,62.118713,0,33.203491,0,75.473625,0,0,47.580002,0.75787848,3.8073549,2.6100054,5.5676222,139.31796,138.86617,35.484978,0,0,0,63.233978,40.59901,35.484978,108.144,84,5,26
NN,hydrazine,,6.5100002,302-01-2,4.8671718,1,1,0,0,2,0,0,0,6,2,4,2,0,5.5097752,0.91829586,0,0,0,0,0,4,0,2,0,0,0,1,-2.1483998,-0.24661888,0.42831811,1.8764111,-2.7042866,-0.29767072,0.44262889,1.5166122,-1.8183783,-0.22303741,0.44446275,2.1841223,1.732828,0,0,0,5,0,1,1,0,0,5,0,2,1.1547005,0,0,1,0.33333334,0,0,0,0,1.0418282,1,0,-0.87338024,-0.20386547,0.091332614,1.1640878,-1.5535312,-0.31239647,0.14706476,0.97672623,-0.48403576,-0.1548976,0.087702952,1.3956397,4.1539817,2.3490891,0,-2.5053895,-1.1606046,0.83507645,0,0,0.83369213,0.9547714,14,5.6755137,1.2025384,1.8460763,2,0,0,2,0,0,0,2,4,1,0,-1.648,0.34954,0.75078207,1,1,0,1,0,0,0,0,0,0,0,0,0,42.961906,0,0,0,0,0,0,42.961906,0,0,0,0,0,0,1,0,0,0,1,0,42.961906,0,0,0,42.961906,0,0,0,0,0,0,0,1,0,0,0,1,0,42.961906,0,0,0,42.961906,0,1,1,0,0,0,1,-1.1812,65.549332,0,0,0,0,0,0,0,0,0,0.83748001,0,0,0,0,65.549332,0,0,0,52.040001,1,1,0,1,42.961906,26.889273,0,0,0,0,0,0,42.961906,32.046001,1,0,2
O(c1ccccc1)C1NNNN1,5-phenoxy-1H-tetrazole,,4.0100002,6489/9/4,24.18993,0,0,2,2,5,0,6,0,22,4,9,12,6,37.236729,1.6925787,0,0,7,0,0,10,0,4,1,0,0,1.7074987,-2.3626895,-0.64368111,0.69442153,2.4782641,-2.6873169,-0.56882048,0.7612353,2.3480537,-2.1107793,-0.49986199,0.85431087,2.739908,11.52807,2,0.15384616,6,23,0,13,1,2,0.15384616,17,0,8.2257681,6.3723497,3.9641016,4.6902347,5.9494896,3.6778603,1.9106836,2.8164966,0,0,0.8694945,7,0,-0.85765553,-0.38256818,0.1302682,2.1529105,-1.3640276,-0.40796784,0.1667286,2.192848,-0.51124126,-0.21992423,0.18928739,2.4210181,8.9751902,6.5779881,2.018693,-1.427054,-1.4269662,-0.35978615,0,3.2513671,4.4457617,0.000202154,14,10.694229,1.0019886,0.000120529,8.5917158,4.296875,2.4930749,6.9343848,3.3936946,1.9356483,1.9610988,5,4,1,0,1.097,-0.26311001,4.3753633,0,1,11,1,2,3,0,0,0,0.46098733,-0.46098733,0.67502922,0.64808565,79.042473,8.458519,0,0,0,0,17.440542,26.319006,18.842079,0,0,0,2.503756,0,0.86930889,0.31233847,0.016406629,0.13069113,0.68766153,0.11428449,132.66208,47.664841,2.503756,19.944298,104.94154,17.440542,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,152.60637,0,0,0,152.60637,0,4,1,2,0,0,0.91666669,-0.53399998,82.307755,0,5.6109943,0,0,0,0,88.215919,0,5.2434282,4.3400798,0,10.999887,71.307869,10.854423,0,88.215919,0,0,57.349998,0.68129086,4.7004399,2.639426,6.8262482,152.60637,179.53419,2.503756,0,0,0,87.500992,17.440542,47.664841,166.18399,209,11,58
O=[N+]([O-])c1c(N)cc(C)cc1,5-methyl-2-nitroaniline,,5.23,611-05-2,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4838595,-2.2826078,-0.2753627,0.40738297,2.2914367,-2.3341122,-0.097514607,0.55659354,2.4270258,-2.0018129,-0.088518463,0.59072477,2.5701025,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1090608,3.1154642,2.2380338,3.0436769,0,0,0.86592633,6,0,-0.79243737,-0.41828731,-0.002371697,2.1385772,-1.3342619,-0.1265,0.12779509,2.2659955,-0.49196944,-0.10083577,0.1767,2.4018645,3.7573147,5.2086501,1.692942,1.6056991,1.6056991,-1.9692841,0,4.5103784,4.1310444,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-2.36991,4.0223117,1,1,6,1,1,1,0,0,0,0.63095063,-0.63095063,0.47660768,0.40933463,61.02544,19.836529,6.6995511,0,0,0,6.6995511,2.2085397,17.742489,0,0,0,33.931049,0,0.72573417,0.3637163,0.22904231,0.2742658,0.6362837,0.045223497,107.51255,53.882076,33.931049,40.6306,94.26107,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.3280098,6.6127062,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,150,14,52
ClC(=O)c1ccc(C)cc1,p-toluoyl chloride,,4.6799998,874-60-2,21.729551,1,1,0,0,1,0,6,0,17,0,1,10,8,25.835384,1.5197284,0,0,8,1,0,7,0,0,1,0,0,2.3101141,-2.2767291,-0.49954507,0.47545147,2.2380633,-2.1364553,-0.3183212,0.65887922,2.3786833,-1.9848775,-0.29800799,0.68961555,2.5487804,9.0304489,1,0.1,6,17,1,10,1,1,0.1,10,0,7.5604777,6.3515429,4.809401,5.5604777,4.6983771,3.342438,2.5713673,3.5436769,0,0,0.84692299,6,0,-0.76086307,-0.3595188,0.009498476,2.0387518,-0.74223781,-0.20431872,0.16488804,2.1765213,-0.47872552,-0.16213821,0.20669979,2.3418248,1.9403086,2.0296867,2.0296867,3.1576972,3.1576972,-2.9199438,0,4.2444181,4.1103859,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.5776882,2.6963224,1.7697511,1.7735568,1,0,1,0,2.7809999,-2.9849501,4.2540355,1,1,6,1,1,1,0,0,0,0.34228331,-0.34228331,0.74076897,0.80033237,61.02544,2.2085397,0,0,0,10.769726,0,63.407475,0,0,0,0,13.566921,0,0.83880675,0.50983816,0.089860193,0.16119322,0.49016184,0.071333036,126.64146,76.974396,13.566921,24.336647,74.003708,10.769726,0.5,1,0,0,0,0,1,0,0,0,1,0,150.9781,0,0,0,150.9781,0,3,1,1,0,0,0.1,2.3740201,0,6.0026426,0,0,30.233366,0,0,70.572739,0,72.474655,4.13625,23.862217,0,0,6.37115,0,70.572739,6.0026426,72.474655,17.07,0.72192812,4.321928,2.3442218,6.3056221,150.9781,174.20711,13.566921,0,0,0,126.64146,10.769726,13.566921,154.59599,120,11,46
Nc1c(C)cc(C)cc1,2 4-dimethylaniline,,3.53,95-68-1,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4091668,-2.3555577,-0.22175711,0.30766094,2.288409,-2.352994,-0.082865529,0.43995354,2.4491282,-2.0471938,-0.065719731,0.45700353,2.6072295,11.365277,0,0,6,20,0,9,1,0,0,14,0,6.8533711,5.809401,5.2320509,5.8533711,4.1983771,3.0267091,2.7380338,3.621027,0,0,0.69648081,5,0,-0.81227374,-0.28170303,-0.03960653,2.1413987,-1.3344516,-0.15156949,0.09030544,2.2977374,-0.48425773,-0.10686745,0.070883103,2.4424102,0.99712318,3.5743368,0.96820241,1.9363204,1.9363204,-1.8024522,0,3.3093779,3.9018764,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.9395695,1.7919974,1.0638617,0.98352176,1,2,1,0,1.865,-1.74015,3.9146516,1,1,6,1,1,0,0,0,0,0.14260329,-0.14260329,0.46309936,0.70634204,74.625397,6.6995511,0,0,0,0,0,36.034069,0,17.742489,0,0,0,0,1,0.3980456,0,0,0.6019544,0,135.1015,53.776558,0,0,81.324944,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.88564,32.897186,0,0,0,6.37115,0,0,52.929554,0,69.408775,4.0328398,0,0,0,6.37115,2.7567475,85.826744,0,66.652031,26.02,0.7642045,4.1699252,2.0374763,6.0213828,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,84,10,42
Nc1ccc(Cc2ccc(N)cc2)cc1,4 4'-diaminobibenzyl methane,,4.48,101-77-9,34.4151,1,1,0,0,0,0,12,0,29,2,2,15,13,37.472763,1.2921642,0,0,13,0,0,14,0,2,0,0,0,1.6962402,-2.3733082,-0.64560521,0.70065624,2.3213596,-2.348382,-0.53807992,0.80591482,2.4504354,-2.0621796,-0.49986199,0.85431087,2.6380625,13.984898,2,0.125,12,30,0,16,2,2,0.125,18,0,10.673362,8.4806099,7.3259091,8.6733618,7.2371836,4.9271913,4.3498411,6.0824828,0,0,0.72913331,10,0,-0.81342191,-0.38515821,0.081216097,2.3256788,-1.3347861,-0.26386139,0.16445385,2.4743948,-0.46669531,-0.21605732,0.19305076,2.6337683,1.984315,6.6921148,1.4728259,2.6145694,2.6145694,-2.8919566,0,6.6188793,6.270782,0,14,14,1,0,11.484375,5.3650794,3.5,7.492074,3.3805919,2.1429183,1.6885097,2,4,1,0,2.6099999,-2.9430201,6.2356868,1,1,12,1,2,2,0,0,0,0.24768247,-0.24768247,0.28267699,0.40535095,63.233978,29.207598,0,0,0,0,0,67.651054,0,35.484978,0,0,0,0,1,0.52734071,0,0,0.47265929,0,195.57761,103.13604,0,0,92.441574,0,0.5,1,0,0,0,0,1,0,0,0,1,0,195.57761,0,0,0,195.57761,0,5,0,2,0,0,1,2.4417701,65.794373,0,0,0,6.37115,18.868406,0,141.14548,0,5.513495,6.4514799,0,0,0,6.37115,5.513495,225.80826,0,0,52.040001,0.59002918,5,3.0174327,7.4664016,195.57761,252.56973,0,0,0,35.484978,160.09264,0,35.484978,198.269,404,18,74
O=C1C=CC(=Nc2ccc(O)cc2)C=C1,indophenol sodium salt,,5.5,5418-32-6,29.825136,1,1,0,0,3,0,6,0,24,1,4,15,10,36.490227,1.520426,0,0,12,0,0,9,0,1,2,0,0,1.6981753,-2.217093,-0.65583664,0.71919841,2.2317781,-2.1937282,-0.54989129,0.81758165,2.3849435,-1.8767811,-0.50844383,0.86994886,2.5775354,12.116863,1,0.0625,6,25,4,16,0,1,0.0625,15,0,10.673362,7.9214778,6.6188021,7.9662552,7.2371836,4.5176787,3.6427345,5.2659864,0,0,0.78928059,10,0,-0.76489067,-0.44552535,0.085520096,2.1608133,-0.81104362,-0.29221526,0.16408749,2.3161447,-0.42930382,-0.21640131,0.21364152,2.4829087,4.5029244,5.9554501,4.0059395,1.9582942,2.2287574,-2.8949437,0,7.2356687,5.7576461,-0.040211979,8.3623819,9.8542223,1.2650046,2.7922494,11.484375,5.3650794,3.5,7.492074,3.3805919,2.1429183,1.6885097,3,1,1,0,1.733,-2.9704001,5.746037,0,1,13,1,2,1,0,0,0,0.72187394,-0.72187394,0.27129865,0.39697915,126.46796,13.399102,8.458519,8.458519,0,0,0,0,0,0,13.566921,5.6825762,13.566921,0,0.89847338,0.1730819,0.1015266,0.1015266,0.82691813,0,170.35101,32.816418,19.249496,19.249496,156.7841,0,0.5,1,0,0,0,0,1,0,0,0,1,0,189.60051,0,0,0,189.60051,0,5,1,2,0,0,1,2.1598001,25.385227,8.4443588,23.862217,0,0,16.78553,0,141.14548,0,8.0001755,5.8488798,23.862217,42.170757,0,5.2434282,2.7567475,141.14548,8.4443588,0,49.66,0.59002918,5,3.0174327,7.4664016,189.60051,240.89911,19.249496,0,0,0,141.62602,15.158071,32.816418,199.209,404,18,74
O=[N+]([O-])C1CCCC1,nitrocyclopentane,,4.4200001,2562-38-1,17.505136,1,1,0,0,0,0,0,0,17,0,0,8,6,27.347902,1.6087002,0,0,5,0,0,9,0,1,2,0,0,2.2622292,-2.4537156,-0.42473981,0.4150922,2.785022,-2.5095329,-0.31438613,0.45135072,2.8249238,-2.2675006,-0.23042801,0.59975564,2.9686227,11.094863,1,0.125,0,17,1,8,1,1,0.125,16,0,5.9831276,4.6694875,3.4057775,3.4057775,3.8045304,2.9398439,2.3164966,2.3164966,0,0,0.88760376,4,0,-0.77916676,-0.38067287,0.023825713,2.3101056,-0.90791398,-0.22816254,0.067487516,2.3519554,-0.54781044,-0.15576045,0.18003586,2.4816241,2.9742119,3.5600445,3.5600445,0.36848006,0.39652213,-0.87517953,0,1.0226372,2.9315331,-0.13515869,7.8060923,14,1.4968828,0.087212257,6.125,2.52,1.4876033,5.3088107,2.1335709,1.2337677,1.4158406,3,0,1,0,1.724,-1.30717,2.9246423,1,1,5,1,1,2,0,0,0,0.52699095,-0.52699095,0.58558387,0.5,35.645023,31.616989,0,0,0,0,6.6995511,0,0,0,0,0,33.931049,0,0.6234163,0.31448907,0.31448907,0.3765837,0.68551093,0.062094625,67.262009,33.931049,33.931049,40.6306,73.961563,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,107.89261,0,0,0,107.89261,0,2,1,1,0,0,0,1.2057,0,7.0856161,3.9819686,50.935009,0,0,0,0,75.473625,0,2.92504,7.0856161,0,50.935009,3.9819686,0,75.473625,0,0,45.82,0.8112781,4,1.9241743,5.6553364,107.89261,119.49026,0,0,0,0,73.961563,33.931049,0,115.132,62,6,36
[nH]1c2c(c3c1cccc3)cccc2,carbazole,,4.1999998,86-74-8,28.221136,0,0,1,1,0,0,13,0,22,1,1,13,12,26.55862,1.2072101,0,0,12,0,0,9,0,1,0,0,0,1.788191,-2.1297197,-0.56908196,0.62747496,2.1944416,-1.9435323,-0.45060074,0.7473805,2.4061143,-1.784199,-0.41663077,0.80174708,2.5717838,10.498863,0,0,15,24,0,15,0,0,0,9,0,8.6733618,7.1188021,6.6188021,7.9662552,6.4494896,4.4047008,3.9047005,5.6329932,0,0,0.72294199,6,0,-0.85332525,-0.37756485,0.063214034,2.2993267,-0.76857233,-0.23501749,0.14789587,2.496794,-0.41104722,-0.18820523,0.18163361,2.6499124,0,3.8087664,1.5119908,3.0602567,3.0602567,-3.2565858,0,6.8882518,5.3508039,0,14,14,1,0,8.3199997,3.2925169,1.3333334,5.2830205,2.0012038,0.78043896,0.81326157,1,1,1,0,3.5420001,-3.5214601,5.4017572,1,1,15,1,3,0,0,0,0,0.24535623,-0.24535623,0.33134025,1,130.88504,13.399102,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96210778,0.037892248,0.037892248,0.037892248,0.96210778,0,144.28413,5.6825762,5.6825762,5.6825762,144.28413,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,149.96672,0,0,0,149.96672,0,4,0,3,0,0,1,3.3211,0,0,16.78553,0,0,0,0,150.57968,0,0,5.5804701,0,0,16.78553,0,9.4342031,141.14548,0,0,15.79,0.67461002,4.9068904,2.3871365,7.1120486,149.96672,218.74368,0,0,0,5.6825762,144.28413,0,5.6825762,167.211,219,19,72
O=[N+]([O-])CCCCCC,1-Nitrohexane ,,4.6900001,646-14-0,21.932308,1,0,0,1,0,0,0,0,22,0,0,9,7,32.492004,1.4769093,0,0,6,0,0,13,0,1,2,0,0,2.7601418,-2.6349511,-0.26432985,0.10858691,2.6296513,-2.5461836,0.033500001,0.123,2.7402499,-2.4098051,0.1057,0.33669999,2.8412592,15.467691,5,0.625,0,21,1,8,6,5,0.625,20,0,7.112884,5.7992439,4.5355339,4.5355339,4.2700558,3.3884828,2.7071068,2.7071068,0,0,0.80863839,7,0,-0.79645884,-0.37712294,-0.051413093,2.2553279,-0.90688252,-0.1265,-0.037,2.3445065,-0.54304558,-0.054299999,0.1767,2.4408238,2.9499938,3.6896,3.6896,1.9399997,1.9403542,-1.5524535,0,1.0226128,3.5557456,-0.002160824,9.6644411,14,1.0156958,0.001297083,9,6.125,8,7.9395423,5.3088107,6.8164639,4.6832809,3,0,1,0,2.4679999,-2.42589,3.6066828,1,1,0,1,0,5,0,0,0,0.52649909,-0.52649909,0.72833008,0.5,80.861969,15.808495,0,0,0,0,20.299505,0,0,0,0,0,33.931049,0,0.64062166,0.22485633,0.22485633,0.35937834,0.77514368,0.13452199,96.670464,33.931049,33.931049,54.230553,116.96997,20.299505,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.90102,0,0,0,150.90102,0,4,1,0,0,0,1,1.8434,0,7.0856161,0,69.374588,0,0,0,0,75.473625,33.326015,3.6003399,7.0856161,0,50.935009,0,0,75.473625,18.439579,33.326015,45.82,0.71696228,4,2.6734166,5.9311342,150.90102,146.0121,0,0,0,0,116.96997,33.931049,0,131.175,114,6,32
Brc1c(C(F)(F)F)cc([N+](=O)[O-])cc1,2-bromo-5-nitro-benotrifluoride,,4.7600002,367-67-9,21.745378,0,0,1,1,0,0,6,0,17,0,0,14,12,38.325607,2.2544475,0,1,7,0,3,3,0,1,2,0,0,2.6739616,-2.1625602,-0.47687039,0.44910192,2.3820357,-2.0592136,-0.24987414,0.70542675,2.4933248,-1.9769844,-0.19846603,0.74693233,2.5607605,9.4346209,1,0.071428575,6,17,1,14,2,2,0.14285715,10,0,10.930721,8.0936155,3.7320509,4.3533711,6.3203859,4.1257162,1.9880339,2.7550015,0,0,1.2912375,6,0,-0.68747067,-0.39773285,0.004708407,2.1191814,-0.80911195,-0.17662074,0.28034484,2.2756169,-0.4917146,-0.12082433,0.30954319,2.3596542,3.9844072,2.5540211,2.5540211,3.6644685,3.6644685,-3.6801918,0,4.3724766,4.5010848,0,14,14,1,0,12.071428,4.2448978,2.994329,10.719201,3.7323692,2.6129661,2.8577154,3,0,1,0,3.6087601,-4.3220501,4.5366631,0,1,6,1,1,1,0,0,0,1.0631564,-1.0631564,0.39432919,0.24295364,18.060703,37.853561,0,0,0,6.6995511,9.0455017,43.624847,0,0,35.725906,0,33.931049,0,0.73139507,0.61252904,0.18346946,0.26860496,0.38747099,0.08513549,135.26501,113.28181,33.931049,49.676102,71.659317,15.745053,0.5,1,0,0,0,0,1,0,0,0,1,0,184.94112,0,0,0,184.94112,0,3,1,1,0,0,0,3.6875999,0,7.0856161,0,50.935009,3.185575,3.0551045,7.7595162,52.929554,0,93.591179,4.5915399,7.0856161,44.880341,61.749626,3.185575,2.7567475,52.929554,0,45.954094,45.82,0.59167278,4.8073549,2.5130603,7.33605,184.94112,206.76289,0,0,0,0,151.01007,33.931049,0,270.004,287,20,70
O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c1cccc2,phenol red,,4.1799998,143-74-8,49.685101,0,0,3,4,5,0,18,0,39,2,7,25,19,60.507454,1.5514731,0,0,19,0,0,14,0,0,5,0,1,1.688527,-2.4107223,-0.6834709,0.73920387,2.5763226,-2.2889612,-0.58642113,0.80756313,2.65833,-2.1089206,-0.5267427,0.89566183,2.8806725,23.696898,2,0.071428575,18,42,0,28,2,2,0.071428575,24,0,17.65649,13.77212,10.428204,12.449383,11.932324,8.9837952,6.2200847,8.7818413,0,0,0.86959499,10,0,-0.76675135,-0.41956037,0.097681232,2.7059033,-0.77915221,-0.38758683,0.16445385,2.8310752,-0.46009102,-0.21707217,0.22083992,2.9968591,5.2504554,8.9930296,5.3292599,3.8851919,3.8842907,-5.0864897,1.4456049,9.5699587,9.4320345,-0.008772993,9.0548725,14,1.051617,0.005242078,18.367348,6.8664141,3.1217415,14.506478,5.3661666,2.4204223,3.1137674,5,2,1,0,4.211,-4.7144299,9.3507853,0,1,22,1,4,2,0,0,0,1.1144264,-1.1144264,0.27891877,0.23830505,110.65946,2.2085397,44.238316,0,0,0,4.1846013,67.651054,0,0,27.133842,32.016521,4.945097,0,0.85958713,0.44958937,0.12613276,0.14041285,0.55041063,0.014280091,251.89122,131.74652,36.96162,41.146221,161.29092,4.1846013,0.5,1,0,0,0,0,1,0,0,0,1,0,293.03745,0,0,0,293.03745,0,5,0,4,0,0,0,3.4201,50.770454,48.171688,17.128563,0,9.5567245,1.5507339,0,211.71822,0,10.486856,9.0925398,56.717102,50.770454,1.5507339,20.043581,0,211.71822,0,8.583149,83.830002,0.43513325,5.8073549,3.0059876,9.0500784,293.03745,391.29712,36.96162,0,0,0,217.4292,11.512783,64.095459,354.38199,1275,47,142
Clc1ccc(CCO)cc1,4-chlorophenethyl alcohol,,4.9699998,1875-88-3,23.063137,1,1,0,0,1,0,6,0,19,1,2,10,9,28.181297,1.4832262,0,0,8,1,0,9,0,0,1,0,0,2.1695135,-2.4292147,-0.64557767,0.70066977,2.4028547,-2.4635158,-0.53807992,0.80591482,2.4281209,-2.1795208,-0.49986199,0.85431087,2.657824,10.258863,2,0.2,6,19,0,10,3,2,0.2,13,0,7.3973413,6.3047218,4.7236147,5.3973413,4.8256984,3.558095,2.6749206,3.5412414,0,0,0.84692299,7,0,-0.79865545,-0.38509527,0.08119069,2.1104052,-0.88429207,-0.26386139,0.16445385,2.234652,-0.51494694,-0.21605732,0.25229305,2.3943906,1.5788444,3.1032829,1.9731845,2.4070063,2.4070063,-2.2121992,0,3.2887948,4.1519046,0,14,14,1,0,8.1000004,4,2.6508875,7.2831273,3.5498319,2.3274405,2.5853877,1,1,1,0,2.0639999,-1.95166,4.3377872,0,1,6,1,1,2,0,0,0,0.32842958,-0.32842958,0.56865001,0.67000455,31.616989,20.328241,0,22.058474,0,0,0,33.825527,29.581947,0,0,13.566921,0,0,0.9101398,0.50983816,0.089860193,0.089860193,0.49016184,0,137.41118,76.974396,13.566921,13.566921,74.003708,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.9781,0,0,0,150.9781,0,4,0,1,0,0,0,1.87477,25.385227,0,0,20.926258,3.185575,18.868406,3.5006065,70.572739,0,39.148643,4.2241802,0,25.385227,0,6.6861815,0,89.441139,20.926258,39.148643,20.23,0.72192812,4.321928,2.4925668,6.2827125,150.9781,174.20711,0,0,0,0,137.41118,0,13.566921,156.612,127,10,44
O=C(c1ccncc1)c1ccccc1,4-benzoylpyridine,,3.8,14548-46-0,29.023136,1,1,0,0,2,0,12,0,23,0,2,14,11,32.49305,1.4127413,0,0,12,0,0,9,0,1,1,0,0,1.8410892,-2.2003887,-0.63930976,0.71415645,2.2201576,-2.1390731,-0.53807992,0.80591482,2.3031397,-1.8792652,-0.49986199,0.85431087,2.5423121,12.116863,2,0.13333334,12,24,1,15,0,2,0.13333334,11,0,9.8031187,7.5516143,6.6961522,8.0960121,6.8770099,4.3752227,3.6547005,5.2996597,0,0,0.74475682,8,0,-0.75118232,-0.37754893,0.09109538,2.1797705,-0.77792746,-0.26386139,0.16445385,2.2794096,-0.40687296,-0.21605732,0.19305076,2.4833345,3.6890805,3.9205916,3.9205916,2.8460672,2.8482409,-3.2584546,0,7.2288504,5.5766335,0.005078358,14,9.2920656,1.0324073,0.003035252,10.515555,5.1855955,2.75,6.6259599,3.1365955,1.6116164,1.484497,2,0,1,0,2.1889999,-2.1995499,5.6668463,0,1,12,1,2,2,0,0,0,0.52888721,-0.52888721,0.36991516,0.54183882,115.07654,40.59901,0,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.89503151,0.1049685,0.1049685,0.1049685,0.89503151,0,164.13408,19.249496,19.249496,19.249496,164.13408,0,0.5,1,0,0,0,0,1,0,0,0,1,0,183.38358,0,0,0,183.38358,0,4,1,2,0,0,0.5,2.3125999,0,22.473141,0,0,30.233366,0,0,157.931,0,0,5.41115,23.862217,16.78553,0,6.37115,0,157.931,5.6876111,0,29.959999,0.61744827,4.9068904,2.7419138,7.3025255,183.38358,233.81859,19.249496,0,0,0,155.67555,8.458519,19.249496,183.20999,307,18,68
Oc1ccc(Cc2ccccc2)cc1,4-benzylphenol,,5.8499999,101-53-1,31.683516,1,1,0,0,1,0,12,0,26,1,2,14,13,31.086166,1.1956217,0,0,13,0,0,12,0,0,1,0,0,1.7021753,-2.3607457,-0.64724559,0.70104945,2.3159423,-2.2460818,-0.53807992,0.80591482,2.4490261,-2.0578485,-0.49986199,0.85431087,2.624929,13.118484,2,0.13333334,12,27,0,15,2,2,0.13333334,15,0,9.8031187,7.8504729,7.4032593,8.8031187,6.8433366,4.6627645,4.4391575,6.2659864,0,0,0.71742779,9,0,-0.76690817,-0.38723406,0.081441529,2.2779355,-0.76175982,-0.26386139,0.16445385,2.4360731,-0.46710846,-0.21605732,0.19305076,2.5773122,0.86729604,4.4348731,2.6365178,3.4275906,3.4273534,-3.6975944,0,6.3170018,5.7464843,-0.002818843,9.5487032,14,1.0195543,0.001682868,10.515555,5.1855955,3.2727273,7.2358561,3.45398,2.1258256,1.7851787,1,1,1,0,3.6459999,-3.1393099,5.8453569,0,1,12,1,2,2,0,0,0,0.23755343,-0.23755343,0.5509035,0.79962915,31.616989,15.808495,8.458519,0,0,0,0,115.07654,0,0,13.566921,0,0,0,1,0.69715077,0,0,0.30284923,0,184.52747,128.64346,0,0,55.884003,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,184.52747,0,0,0,184.52747,0,5,0,2,0,0,1,2.98297,25.385227,0,0,0,6.37115,18.868406,0,158.78867,0,5.2434282,5.7354798,0,25.385227,0,11.614578,0,177.65706,0,0,20.23,0.61744827,4.9068904,2.9010313,7.2713346,184.52747,239.9433,0,0,0,0,170.96054,0,13.566921,184.23799,329,16,68
O=C(O)CC(CCCC(C)C)C,3 7-dimethyloctanoic acid,,4.2199998,5698-27-1,32.53986,1,0,0,1,2,0,0,0,32,2,4,12,9,38.342155,1.1981924,0,0,10,0,0,20,0,0,2,0,0,3.2578397,-2.7323971,-0.32850099,0.30695051,2.6799324,-2.6078088,-0.2572479,0.30258292,2.80849,-2.4835641,-0.16539423,0.41777647,2.9280496,22.82214,6,0.54545456,0,31,1,11,7,6,0.54545456,30,0,9.5604782,8.3385897,7.4831276,7.5604777,5.5197444,4.73808,4.310349,4.3650441,1,1,0.73329741,8,0,-0.80433595,-0.29365349,-0.003860921,2.5148985,-0.87268174,-0.19055587,0.012706432,2.6251118,-0.53524733,-0.16009068,0.090505451,2.7271047,2.2702086,4.9178104,2.1089821,3.4752483,3.5678091,-3.0033066,0,0.95450574,5.0322123,-0.99047703,4.9829278,14,1.0552713,2.77458,12,6.5088758,9,11.07052,5.9571776,8.1858301,5.4957547,2,1,1,0,3.322,-3.40205,5.0774813,0,1,0,1,0,6,0,0,0,0.41091272,-0.41091272,0.73365128,0.63662475,140.06792,15.808495,0,0,0,0,14.708499,58.816898,0,13.566921,0,0,13.566921,0,0.85699171,0.13723454,0.068617269,0.14300829,0.86276543,0.074391022,169.44333,27.133842,13.566921,28.275419,170.5849,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,197.71875,0,0,0,197.71875,0,4,0,0,0,0,0,2.9235001,0,7.7454643,23.862217,25.385227,8.8215923,0,0,0,75.473625,99.978043,5.0105801,23.862217,0,34.206818,0,0,75.473625,7.7454643,99.978043,37.299999,0.61674827,4.4594316,2.8943791,6.8078246,197.71875,207.43016,0,0,0,0,155.8764,14.708499,27.133842,172.26799,244,10,48
O(CC)c1ccc(CO)cc1,p-ethoxybenzyl alcohol,,3.6800001,6214-44-4,25.445517,1,1,0,0,2,0,6,0,23,1,3,11,9,30.49305,1.3257848,0,0,9,0,0,12,0,0,2,0,0,2.1663032,-2.3968146,-0.5985108,0.61428422,2.3544922,-2.3978441,-0.51231378,0.59984511,2.4488473,-2.1504009,-0.43398958,0.7817688,2.6070938,15.034484,3,0.27272728,6,23,0,11,2,3,0.27272728,17,0,8.1044483,6.5790763,5.7236147,6.3973413,5.3637033,3.6910543,2.8820274,3.7483482,0,0,0.75937784,8,0,-0.79460484,-0.39586234,0.03507293,2.1514874,-0.88738447,-0.31975496,0.071599036,2.2993321,-0.51365733,-0.20641965,0.16417001,2.4249976,2.2742682,4.5117688,3.3099315,1.6352848,1.6352848,-1.6438488,0,3.2524788,4.3768854,0,14,14,1,0,9.090909,4.7928996,2.8444445,7.1800485,3.686276,2.136106,2.4061491,2,1,1,0,1.681,-1.5334899,4.4801922,0,1,6,1,1,3,0,0,0,0.54555547,-0.54555547,0.38235572,0.60559082,94.850967,8.458519,22.058474,0,22.058474,0,0,0,0,0,0,13.566921,0,2.503756,0.76679009,0.098293334,0.098293334,0.23320994,0.90170664,0.1349166,125.36796,16.070677,16.070677,38.12915,147.42644,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,1,1.844,36.385113,0,0,20.926258,3.185575,0,0,70.572739,0,59.495701,4.3738799,0,36.385113,0,8.4290028,0,91.498993,20.926258,33.326015,29.459999,0.68403846,4.4594316,2.6623862,6.5568075,163.49712,184.48918,2.503756,0,0,0,147.42644,0,16.070677,152.19299,170,12,48
Oc1c(C)c(O)ccc1,2 6-dihydroxytoluene,,3.26,608-25-3,19.258345,1,1,0,0,2,0,6,0,17,2,4,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.4796133,-2.280113,-0.59804589,0.66905969,2.2588196,-2.1079566,-0.54085797,0.64681059,2.4667659,-1.998809,-0.43422863,0.8095513,2.5492361,8.745656,0,0,6,17,0,9,1,0,0,11,0,6.8533711,5.1264782,4.2320509,4.8533711,4.2152143,2.6912305,2.2440169,3.0605135,0,0,0.806898,4,0,-0.76416636,-0.43029621,0.13052754,2.0393784,-0.76453787,-0.28389183,0.091082104,2.241432,-0.47835982,-0.21023671,0.24430312,2.3219032,1.7338405,5.2029562,1.5701882,1.0798981,1.0788875,-1.1636102,0,3.43677,3.4928589,-0.006804264,9.1642532,14,1.0415769,0.004070326,7.1111112,2.7222223,1.4693878,5.2900672,1.9397933,1.0037421,1.1401819,2,2,1,0,1.584,-0.82145,3.4855926,0,1,6,1,1,0,0,0,0,0.38043922,-0.38043922,0.3387371,0.5,79.042473,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.22043304,0,0,0.77956694,0,123.09335,27.133842,0,0,95.959511,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,0,1,0,0,0,1.40622,50.770454,0,0,0,3.185575,0,0,52.929554,0,43.81287,3.45086,0,50.770454,0,13.672431,0,52.929554,0,33.326015,40.459999,0.7642045,4.1699252,1.9031855,6.0367746,123.09335,143.85336,0,0,0,0,95.959511,0,27.133842,124.139,82,11,42
S(=O)(=O)(OCCCCCCCCCCCCCCCCCC)O,octadecylsodium sulfate,,3.99,1120-04-3,63.126133,0,0,3,4,4,0,0,0,61,3,7,23,18,79.295082,1.2999194,0,0,18,0,0,38,0,0,4,0,1,3.0011339,-2.7493911,-0.10364735,0.035813499,2.6786695,-2.583483,-0.3339,0.123,2.8515713,-2.4950778,0.077739999,0.1057,2.9343894,49.933865,18,0.81818181,0,60,0,22,20,18,0.81818181,60,0,17.227922,15.917519,13.020815,13.020815,11.06066,11.043505,8.7071066,8.7071066,0,0,0.78652513,20,0,-0.80479026,-0.29874292,-0.1241865,2.7253087,-0.82060963,-0.2826418,-0.037,2.8718271,-0.53577828,-0.10283937,-0.054299999,2.9407303,3.805877,8.6277447,3.9490166,7.99475,7.5570493,-7.6630211,1.5375153,0,9.7203846,-1,-3.4716685,14,1,14.374669,23,16.84375,22,24.58032,18.056641,23.639063,19.297304,4,1,1,1,6.8759999,-8.1229296,9.9056158,0,1,0,0,0,18,2,0,0,0.39972386,-0.39972386,0.70608443,0.44985479,282.34436,0,22.058474,0,0,16.512768,0,203.3019,48.024784,0,4.945097,0,0,0,0.95583469,0.14167407,0,0.044165306,0.8583259,0.044165306,357.37271,52.969883,0,16.512768,320.91562,16.512768,0.5,1,0,0,0,0,1,0,0,0,1,0,373.8855,0,0,0,373.8855,0,10,0,0,0,0,0.82608694,5.5015998,22.930752,48.171688,18.832443,20.926258,0,0,0,0,301.8945,33.326015,9.66366,56.717102,22.930752,0,0,0,301.8945,20.926258,43.613045,63.599998,0.41327167,5.4594316,4.1482067,8.6575956,373.8855,397.01208,4.945097,0,0,0,304.40283,16.512768,52.969883,350.564,1966,20,92
Clc1ccc(C(=O)NN)cc1,4-chloro-benzoic acid hydrazide,,3.4200001,536-40-3,22.169552,1,1,0,0,2,0,6,0,18,2,4,11,7,33.75568,1.8753157,0,0,7,1,0,7,0,2,1,0,0,2.3070953,-2.2598033,-0.61558187,0.65685827,2.2117701,-2.6703348,-0.54350537,0.8192268,2.3047512,-1.9259754,-0.43125725,0.86835647,2.53286,7.7104492,1,0.090909094,6,18,1,11,1,2,0.18181819,11,0,8.2675848,6.4288931,3.809401,4.5604777,5.236382,3.3811133,2.0713673,2.9663265,0,0,0.9233259,7,0,-0.86425203,-0.4140383,0.099777289,2.021251,-1.4448874,-0.31270158,0.21293579,2.1184645,-0.47256118,-0.22211593,0.24771065,2.3261957,3.5741177,7.3523922,1.5511553,1.0440794,1.0440794,-1.7631646,0,4.5866537,4.3658142,0,14,14,1,0,9.090909,4.1326532,2.5,7.1481891,3.162714,1.8672385,2.0552435,3,3,1,0,1.027,-2.3512199,4.4029722,1,1,6,1,1,1,0,0,0,0.46518892,-0.46518892,0.62936449,0.56758022,84.714935,6.7282863,0,0,0,12.949531,0,0,29.581947,9.4210396,0,0,13.566921,0,0.83106524,0.33491984,0.086434066,0.16893478,0.66508019,0.082500711,130.4462,52.569908,13.566921,26.516451,104.39275,12.949531,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.96266,0,0,0,156.96266,0,4,1,1,0,0,0.81818181,0.94349998,50.662895,5.2587838,0,0,27.047791,0,3.5006065,70.572739,0,39.148643,4.3105602,23.862217,0,17.888229,6.6861815,32.774666,70.572739,5.2587838,39.148643,55.119999,0.68403846,4.4594316,2.5117786,6.5841622,156.96266,177.12381,13.566921,0,0,9.4210396,99.544212,12.949531,44.468914,170.599,160,13,50
Clc1ccc(C(=O)CC)cc1,4'-chloropropiophenone,,4.5100002,6285/5/8,24.823137,1,1,0,0,1,0,6,0,20,0,1,11,9,29.379911,1.4689956,0,0,9,1,0,9,0,0,1,0,0,2.3070953,-2.3783343,-0.60937661,0.64323843,2.4028709,-2.3146753,-0.43699309,0.76421034,2.4837909,-2.1415052,-0.40514344,0.83071804,2.6598639,11.216863,2,0.18181819,6,20,1,11,2,2,0.18181819,13,0,8.2675848,7.0586495,5.5165076,6.2675848,5.236382,3.9030983,3.1320274,4.0816817,0,0,0.82782757,7,0,-0.74414659,-0.38182548,0.060434505,2.1218994,-0.77803749,-0.20640168,0.18204235,2.2482607,-0.50913143,-0.16637354,0.24913663,2.4101846,1.968038,2.836828,2.836828,2.9325736,2.9325736,-2.8865075,0,4.2099442,4.560143,0,14,14,1,0,9.090909,4.1326532,2.5,7.538136,3.3559635,1.9925083,2.2997916,1,0,1,0,2.826,-2.6332099,4.7311926,0,1,6,1,1,2,0,0,0,0.37358332,-0.37358332,0.46318325,0.77984977,94.850967,20.328241,0,8.458519,0,0,0,0,29.581947,0,0,0,13.566921,0,0.918657,0.25870705,0.081342995,0.081342995,0.74129295,0,153.21968,43.148869,13.566921,13.566921,123.63773,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,166.78659,0,0,0,166.78659,0,4,1,1,0,0,0.63636363,2.9326999,0,5.6876111,0,0,27.047791,0,3.5006065,70.572739,18.868406,72.474655,4.6073499,23.862217,0,0,6.6861815,0,89.441139,5.6876111,72.474655,17.07,0.68403846,4.4594316,2.5117786,6.5841622,166.78659,192.73457,13.566921,0,0,0,144.76115,8.458519,13.566921,168.623,160,13,50
O=C1Oc2c(cccc2)C=C1,coumarine,,4.0900002,91-64-5,21.444757,1,1,0,0,1,0,6,0,17,0,1,11,8,23.447769,1.3792804,0,0,9,0,0,6,0,0,2,0,0,1.9688946,-2.245939,-0.64241898,0.67872322,2.2493358,-2.1833947,-0.54646868,0.76899838,2.4049821,-1.9191372,-0.48443034,0.84151202,2.5740912,9.4332418,0,0,6,18,2,12,0,0,0,10,0,7.6817985,5.7805982,4.9641018,5.9746914,5.3601732,3.3504064,2.7380338,3.9663265,0,0,0.79377407,6,0,-0.73893702,-0.44120163,0.077448472,2.0893443,-0.91117734,-0.33567464,0.15566289,2.2404656,-0.39928013,-0.21061347,0.19613604,2.3974273,2.2018418,2.9369278,2.9369278,2.3155818,2.3155818,-2.547998,0,5.3773346,4.1526995,0,14,14,1,0,7.6388888,3.1640625,1.6,5.0309548,1.9848856,0.96029872,0.90780634,2,0,1,0,2.175,-2.7709999,4.1448269,0,1,11,1,2,0,0,0,0,0.53142995,-0.53142995,0.56487948,0.51304722,81.251015,15.808495,8.458519,0,0,0,14.708499,0,0,0,0,0,16.070677,0,0.774176,0.11790907,0.11790907,0.22582397,0.88209093,0.1079149,105.51803,16.070677,16.070677,30.779177,120.22652,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,136.2972,0,0,0,136.2972,0,3,0,2,0,0,0.63636363,1.6188,10.999887,7.7454643,23.862217,0,3.185575,0,0,88.215919,17.643185,5.2434282,4.1111002,23.862217,10.999887,0,8.4290028,0,88.215919,25.388649,0,26.299999,0.71860999,4.5849624,2.2845867,6.6107807,136.2972,176.4948,13.566921,0,0,0,105.51803,17.212255,13.566921,146.14499,144,14,56
FC(F)(F)c1c([N+](=O)[O-])ccc(O)c1,3-trifluoromethyl-4-nitrophenol,,5.0799999,88-30-2,20.164171,1,1,0,0,1,0,6,0,18,1,2,14,11,37.897392,2.1054106,0,0,7,0,3,4,0,1,3,0,0,2.7674665,-2.1739702,-0.46136835,0.54756755,2.4156952,-2.0775862,-0.33834907,0.62781882,2.5070596,-1.9962382,-0.27352563,0.73376679,2.5581379,9.2378283,1,0.071428575,6,18,1,14,2,2,0.14285715,11,0,10.930721,6.5768681,3.7320509,4.3533711,6.3203859,3.3673425,1.9880339,2.7550015,0,0,1.1163793,6,0,-0.76324672,-0.43046448,0.057819266,2.1619496,-0.80918622,-0.20470527,0.26019999,2.2970731,-0.49125105,-0.16219983,0.23384234,2.3652971,4.4541621,4.3826823,2.3132908,2.4366691,2.3829784,-2.5718982,0,4.447011,4.0911965,-0.31887808,7.3296003,14,1.8701541,0.22893557,12.071428,4.2448978,2.994329,8.8777313,3.0404108,2.1014936,1.9279965,4,1,1,0,2.5027599,-2.86971,3.9409981,0,1,6,1,1,1,0,0,0,1.2034231,-1.2034231,0.35259044,0.21464029,31.616989,19.836529,10.667059,0,0,6.6995511,9.0455017,0,0,0,49.292828,0,33.931049,0,0.69162422,0.51663125,0.21063475,0.30837578,0.48336872,0.097741023,111.41341,83.223877,33.931049,49.676102,77.865631,15.745053,0.5,1,0,0,0,0,1,0,0,0,1,0,161.08951,0,0,0,161.08951,0,3,0,1,0,0,0,2.6307001,25.385227,7.0856161,0,50.935009,3.185575,0,7.7595162,52.929554,0,52.880516,3.9880199,7.0856161,70.265564,58.694523,8.4290028,2.7567475,52.929554,0,0,66.050003,0.59167278,4.8073549,2.4056609,7.3525734,161.08951,181.90501,0,0,0,0,113.59154,33.931049,13.566921,207.10699,279,20,70
BrC(C(=O)OCC)C,Ethyl-2-bromopropionat,,3.8,535-11-5,19.455137,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,3.2111959,-2.4144959,-0.15735221,0.045932066,2.455586,-2.470623,-0.01859002,0.31146318,2.4393415,-2.1807082,0.066837743,0.33632508,2.7100086,14.002863,2,0.2857143,0,16,1,7,2,3,0.42857143,15,0,6.5689139,6.5649147,3.784457,3.8618073,3.6807392,3.403949,1.5731322,1.6177903,1,1,1.1439999,5,0,-0.7628687,-0.31271705,-0.11406793,1.9613011,-0.89096648,-0.19135186,0.036076307,1.9848155,-0.514319,-0.10548564,0.091494158,2.2111309,2.6450438,3.6128979,3.6128979,1.6461372,1.6461372,-1.5873963,0,0.95519489,3.3603697,0,14,14,1,0,8,3.9375,3.6734693,9.6806507,4.9063511,4.6947126,5.9370837,2,0,1,0,1.622,-1.74666,3.5675421,1,1,0,1,0,2,0,0,0,0.63506764,-0.63506764,0.44428366,0.47354627,58.816898,0,2.2522078,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.80461586,0.37894318,0.10201557,0.19538413,0.62105685,0.09336856,126.75243,59.695526,16.070677,30.779177,97.836082,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,157.5316,0,0,0,157.5316,0,3,1,0,0,0,0.375,1.3329,0,7.7454643,39.142429,20.926258,0,0,0,0,0,112.60612,3.5021999,34.862103,0,0,4.2803254,0,0,28.671722,112.60612,26.299999,0.75787848,3.8073549,2.1893919,5.6363759,157.5316,150.31207,13.566921,0,0,0,126.75243,17.212255,13.566921,181.02899,70,7,30
Brc1ccc(OC)cc1,4-bromoanisole,,4.8899999,104-92-7,20.839552,1,1,0,0,1,0,6,0,16,0,1,9,8,24.697031,1.5435644,0,1,7,0,0,7,0,0,1,0,0,2.2327912,-2.2439651,-0.64086467,0.60624832,2.184164,-2.2435269,-0.53807992,0.80591482,2.3683333,-1.9600261,-0.34981835,0.85431087,2.4932194,10.858449,1,0.11111111,6,16,0,9,1,1,0.11111111,10,0,6.6902347,6.6816106,4.309401,4.9831276,4.3256984,3.4157202,1.8213673,2.6329932,0,0,1.0446212,6,0,-0.78895772,-0.37912631,0.025617436,1.9426612,-0.88673103,-0.26386139,0.16445385,2.1516685,-0.48334259,-0.19679902,0.19305076,2.2608745,1.2741284,2.6061976,2.6061976,2.5645745,2.5645745,-2.4123001,0,3.3613853,3.9026327,0,14,14,1,0,7.1111112,3.2396693,2,7.109601,3.2388868,1.9994608,2.5585768,1,0,1,0,2.6600001,-2.52565,4.1390567,0,1,6,1,1,1,0,0,0,0.37668166,-0.37668166,0.480901,0.86992401,65.486183,8.458519,0,35.658428,0,0,0,43.624847,0,0,0,0,0,2.503756,0.98392266,0.29620555,0.016077366,0.016077366,0.70379448,0,153.22798,46.128605,2.503756,2.503756,109.60313,0,0.5,1,0,0,0,0,1,0,0,0,1,0,155.73174,0,0,0,155.73174,0,3,0,1,0,0,1,2.4577,10.999887,0,0,0,0,38.438972,0,70.572739,0,51.197521,4.0693998,0,10.999887,3.0551045,5.2434282,0,70.572739,0,81.337959,9.2299995,0.7642045,4.1699252,2.2501361,5.9860415,155.73174,172.29211,2.503756,0,0,0,153.22798,0,2.503756,187.036,90,9,40
O=C(OC(C)C)c1ccc(O)cc1,Benzoic acid  4-hydroxy-  1-methylethyl ester,,5.46,4191-73-5,28.007517,1,1,0,0,2,0,6,0,25,1,3,13,9,35.102688,1.4041075,0,0,10,0,0,12,0,0,3,0,0,2.2928426,-2.4972854,-0.64125729,0.70453554,2.4866877,-2.4946442,-0.53807992,0.75787067,2.5095735,-2.2698629,-0.49986199,0.85431087,2.7147233,15.992484,2,0.15384616,6,25,1,13,2,3,0.23076923,18,0,9.8449354,7.6504617,6.3867512,7.1378284,6.0922241,4.0936251,3.2260678,4.121027,0,0,0.80013925,8,0,-0.77079308,-0.3795872,0.083391443,2.1992133,-0.83248711,-0.26386139,0.16306001,2.2855241,-0.52188379,-0.21605732,0.19305076,2.4559815,3.2741354,5.851047,3.8926768,1.8867154,1.8544394,-2.1211133,0,4.4144006,4.9975495,-0.13645406,7.8012991,14,1.4895499,0.087462246,11.076923,5.0242214,3.7037036,8.4107523,3.7183318,2.6816823,2.4056897,3,1,1,0,2.342,-2.0590799,4.9846463,0,1,6,1,1,2,0,0,0,0.74969113,-0.74969113,0.39438415,0.40093035,122.05088,2.2085397,16.917038,0,0,14.708499,0,0,0,0,13.566921,0,13.566921,2.503756,0.8340947,0.159752,0.086623847,0.16590531,0.84024799,0.079281464,154.74338,29.637598,16.070677,30.779177,155.88495,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,185.52255,0,0,0,185.52255,0,4,0,1,0,0,0.84615386,1.9574,25.385227,7.7454643,17.468536,0,27.047791,0,0,70.572739,0,71.895454,4.8658299,34.862103,25.385227,0,14.897653,0,70.572739,7.7454643,66.652031,46.529999,0.6193822,4.7004399,2.7706435,7.0696483,185.52255,210.09718,13.566921,0,0,0,141.17645,17.212255,27.133842,180.203,264,15,60
Nc1ccc(CCc2ccc(N)cc2)cc1,4 4'-diaminobibenzyl,,4.27,621-95-4,37.50869,1,1,0,0,0,0,12,0,32,2,2,16,14,40.697033,1.2717823,0,0,14,0,0,16,0,2,0,0,0,1.6123732,-2.4727151,-0.64566028,0.700607,2.4275944,-2.4184885,-0.53807992,0.80591482,2.5096462,-2.1974175,-0.49986199,0.85431087,2.7120261,16.171312,3,0.17647059,12,33,0,17,3,3,0.17647059,21,0,11.380469,9.1877165,8.0330153,9.3804693,7.7371836,5.4271913,4.8498411,6.5824828,0,0,0.7236076,11,0,-0.81333095,-0.38522866,0.081191383,2.385932,-1.3344698,-0.26386139,0.16445385,2.5192165,-0.50625151,-0.21605732,0.19305076,2.6806967,1.9861177,6.8017793,1.5906842,3.1119835,3.1119835,-3.2115958,0,6.6188087,6.7251582,0,14,14,1,0,12.456747,6.0743804,4.0767999,8.3726683,3.96275,2.6002417,2.0736744,2,4,1,0,2.698,-3.31794,6.7022195,1,1,12,1,2,3,0,0,0,0.25708616,-0.25708616,0.27233624,0.39052406,94.850967,13.399102,0,0,0,0,0,67.651054,0,35.484978,0,0,0,0,1,0.48790357,0,0,0.51209641,0,211.38611,103.13604,0,0,108.25007,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,211.38611,0,0,0,211.38611,0,6,0,2,0,0,1,2.6361401,65.794373,0,0,0,6.37115,37.736813,0,141.14548,0,5.513495,6.9116802,0,0,0,6.37115,5.513495,244.67667,0,0,52.040001,0.56510133,5.0874629,3.1719527,7.6433506,211.38611,271.0972,0,0,0,35.484978,175.90112,0,35.484978,212.29599,508,19,78
N#Cc1cnccc1,3-cyanopyridine,,2.21,100-54-9,15.427172,1,1,0,0,2,0,6,0,12,0,2,8,5,17.509775,1.4591479,0,0,6,0,0,4,0,2,0,0,0,2.2032294,-2.0684736,-0.64038712,0.70179027,2.0686917,-1.9706677,-0.56205893,0.77019471,2.176523,-1.7679124,-0.46837863,0.87231511,2.3673558,6.352828,0,0,6,12,0,8,0,1,0.125,5,1,5.8199911,4.2038283,3.309401,4.112884,3.9318516,2.2340214,1.4940169,2.2247448,0,0,0.75010639,5,0,-0.74214101,-0.40751803,0.13381509,1.7911617,-0.72439551,-0.31346664,0.20384926,1.887495,-0.40224591,-0.20749976,0.2789048,2.079483,3.7351394,2.3967223,2.3967223,1.2599566,1.2600927,-1.6922209,0,4.3322029,3.1227107,0.000317756,14,10.497768,1.0028812,0.000189465,6.125,3.1111112,1.8,3.4012969,1.5544815,0.81733,0.66090661,2,0,1,0,0.333,-0.47767001,3.1765602,0,1,6,1,1,1,0,0,0,0.43239564,-0.43239564,0.25231239,0.55878156,31.616989,22.508045,40.59901,0,0,0,0,0,0,0,17.742489,5.6825762,0,0,0.95190334,0.19826697,0.048096646,0.048096646,0.80173302,0,112.46654,23.425066,5.6825762,5.6825762,94.724045,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.14912,0,0,0,118.14912,0,3,0,1,0,0,1,0.95328403,0,16.78553,0,47.661102,3.185575,0,0,69.71508,0,0,2.8952,0,47.844887,0,19.787321,0,69.71508,0,0,36.68,0.8112781,4,2.0596514,5.6422834,118.14912,133.42107,23.425066,0,0,0,74.424538,20.299505,23.425066,104.112,64,7,34
Clc1ccc(CC(N)C(=O)O)cc1,3-(4-chlorophenyl)alanine DL,,3.24,7424-00-2,27.39193,1,1,0,0,3,0,6,0,23,3,6,13,9,40.29332,1.7518834,0,0,9,1,0,10,0,1,2,0,0,2.2403944,-2.4800148,-0.61454159,0.64996117,2.5043271,-2.7320225,-0.49951982,0.80235797,2.4298921,-2.2284856,-0.42252573,0.8573277,2.7487102,11.65007,3,0.23076923,6,23,1,13,3,3,0.23076923,16,0,9.8449354,7.6605635,5.0938582,5.8449349,6.0922241,4.1998549,2.8718441,3.7828231,1,1,0.9040792,8,0,-0.81077617,-0.38715485,0.069604859,2.2424996,-1.3634661,-0.35334057,0.20069046,2.2969954,-0.49892107,-0.21692112,0.26344174,2.5124037,4.3959894,6.7860622,2.2167094,-1.0614645,1.5610973,-2.0867562,0,4.2433987,5.076663,-0.003013701,9.5167875,11.711242,1.0217515,5.7647023,11.076923,5.0242214,3.7037036,9.4767551,4.2377696,3.0864866,3.0892541,3,3,1,0,-0.93072999,-1.8414,5.1785665,0,1,6,1,1,3,0,0,0,0.63860959,-0.63860959,0.49934945,0.40715024,31.616989,20.328241,0,6.6995511,0,0,14.708499,33.825527,29.581947,31.30941,0,0,13.566921,0,0.84433013,0.59615469,0.074692458,0.15566985,0.40384528,0.080977403,153.36166,108.28381,13.566921,28.275419,73.353279,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,181.63708,0,0,0,181.63708,0,4,0,1,0,0,0,1.2943701,32.897186,7.7454643,27.844185,25.385227,3.185575,18.868406,3.5006065,70.572739,0,39.148643,5.0767202,23.862217,0,25.385227,10.66815,32.897186,89.441139,7.7454643,39.148643,63.32,0.6193822,4.7004399,2.7945561,7.0638723,181.63708,209.66858,0,0,0,0,122.05225,14.708499,44.876331,199.63699,268,15,60
O(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,3 5-di-tert-butyl-4-hydroxyanisole,,3.76,489-01-0,44.00703,0,0,1,1,2,0,6,0,41,1,3,17,15,49.017174,1.1955408,0,0,15,0,0,24,0,0,2,0,0,2.9595907,-2.6532826,0.023804931,0.061181679,2.6113133,-2.5549521,0.079705566,0.123,2.7248714,-2.3906007,0.1057,0.17937215,2.8810902,28.152967,1,0.05882353,6,41,0,17,2,3,0.17647059,35,0,13.430721,12.010162,11.1547,11.723615,7.5697155,5.9906797,5.1547008,5.8770099,0,0,0.71760565,6,0,-0.79332066,-0.20294808,-0.1071305,2.7122221,-0.88691646,-0.12462052,-0.037,2.852396,-0.52642059,-0.054299999,-0.048159175,2.9684293,1.8653722,5.1253347,3.3605628,4.7641969,4.7640214,-3.7870576,0,3.4275968,7.1267123,-0.001828661,9.737072,14,1.0134448,0.001091181,15.058824,4.9382715,3.4844444,13.001166,4.2216897,2.9555278,3.2286406,2,1,1,0,4.6220002,-4.48557,7.0743961,0,1,6,1,1,3,0,0,0,0.51832241,-0.51832241,0.3494857,0.63223869,212.48477,8.458519,8.458519,35.658428,0,0,0,0,0,0,13.566921,0,0,2.503756,0.99109399,0.05716439,0.008906015,0.008906015,0.94283563,0,278.62717,16.070677,2.503756,2.503756,265.06024,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,281.13092,0,0,0,281.13092,0,4,0,1,0,0,1,3.9958,36.385113,0,0,0,6.37115,35.383869,0,35.286369,0,210.44295,7.2058802,0,36.385113,0,16.858006,0,35.286369,0,235.33995,29.459999,0.52255934,5.0874629,2.552608,7.9286699,281.13092,295.65402,2.503756,0,0,0,265.06024,0,16.070677,236.355,466,27,88
Clc1c(CC#N)ccc(Cl)c1,2 4-dichlorophenylacetonitrile,,5.3499999,6306-60-1,22.873964,0,0,1,1,1,0,6,0,16,0,1,11,9,26.39036,1.6493975,0,0,8,2,0,5,0,1,0,0,0,2.3520663,-2.2364907,-0.58141249,0.55358332,2.2712281,-2.1607656,-0.42291,0.85786319,2.397512,-1.9627151,-0.24990909,0.88934833,2.5579255,6.9660349,1,0.090909094,6,16,0,11,2,2,0.18181819,9,1,8.2675848,7.1541581,4.4391575,5.2675848,5.236382,3.8026409,2.4451406,3.3745749,0,0,0.92400795,7,0,-0.72453356,-0.39952198,0.061502077,2.0129595,-0.70037681,-0.21210225,0.29358244,2.1959305,-0.46049827,-0.15681063,0.40137839,2.3247812,2.3441377,2.3172176,2.3172176,3.307699,3.307699,-3.3569057,0,4.6070671,4.5457087,0,14,14,1,0,9.090909,4.1326532,2.5,8.200676,3.6860402,2.2074454,2.7480018,1,0,1,0,2.8729999,-3.2658601,4.7585793,0,1,6,1,1,2,0,0,0,0.3617605,-0.3617605,0.36621538,0.54044819,33.825527,29.338999,15.808495,0,0,0,0,15.808495,59.163895,0,17.742489,0,0,0,1,0.54001987,0,0,0.45998013,0,171.6879,92.714874,0,0,78.973022,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,171.6879,0,0,0,171.6879,0,4,0,1,0,0,0.18181819,3.059454,0,0,0,47.661102,3.185575,18.868406,7.0012131,52.929554,0,78.297287,4.5778999,0,31.059357,0,26.788534,0,71.797958,0,78.297287,23.790001,0.68403846,4.4594316,2.479516,6.591548,171.6879,195.88684,17.742489,0,0,0,133.6459,20.299505,17.742489,186.041,158,13,50
Clc1cc(Cl)cc(C#N)c1,3 5-dichlorobenzonitrile,,3.9000001,6575-00-4,19.780378,1,1,0,0,1,0,6,0,13,0,1,10,8,21.699345,1.6691804,0,0,7,2,0,3,0,1,0,0,0,2.4028528,-2.1007495,-0.67810202,0.67057174,2.1266832,-1.9250008,-0.33550924,0.96329135,2.3304524,-1.7792709,-0.32925081,1.0203836,2.4565382,4.7796211,0,0,6,13,0,10,1,1,0.1,6,1,7.5604777,6.447051,3.7320509,4.5604777,4.7195454,3.339551,1.9820508,2.857738,0,0,0.95281124,5,0,-0.69882154,-0.41130325,0.036067568,1.8767484,-0.57735038,-0.12738118,0.40403664,2.0845363,-0.38080949,-0.085293293,0.41797486,2.2045662,2.3003685,1.3955948,1.3955948,3.3881555,3.3881555,-3.3945589,0,4.7778335,4.1142516,0,14,14,1,0,8.1000004,3.4082839,2.2857144,7.2246385,2.997376,1.9870281,2.1654956,1,0,1,0,2.8610001,-3.20439,4.2628713,0,1,6,1,1,1,0,0,0,0.35522282,-0.35522282,0.28282949,0.53721207,47.425484,11.248033,20.299505,0,0,0,0,0,59.163895,0,17.742489,0,0,0,1,0.49337104,0,0,0.50662899,0,155.87941,76.90638,0,0,78.973022,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.87941,0,0,0,155.87941,0,3,0,1,0,0,0,2.8650839,0,0,0,47.661102,3.185575,0,7.0012131,52.929554,0,78.297287,4.1177001,0,31.059357,0,26.788534,0,52.929554,0,78.297287,23.790001,0.72192812,4.321928,2.1999946,6.3309751,155.87941,177.35936,17.742489,0,0,0,117.83741,20.299505,17.742489,172.01399,116,11,46
O=[N+]([O-])c1cc(O)ccc1,3-Nitrophenol,,3.3399999,554-84-7,17.399965,1,1,0,0,1,0,6,0,15,1,2,10,7,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.3725212,-2.1305325,-0.72050846,0.76586717,2.2138667,-2.0071483,-0.64573854,0.79968691,2.3726013,-1.8715532,-0.57108414,0.91202611,2.4587641,6.7220349,1,0.1,6,15,1,10,0,1,0.1,8,0,7.5604777,5.0203247,3.309401,3.9831276,4.6983771,2.6337292,1.8213673,2.6329932,0,0,0.92399454,5,0,-0.76044196,-0.46074775,0.14780325,1.9881313,-0.80928206,-0.29546753,0.16408624,2.1396701,-0.49132007,-0.23616183,0.25157803,2.2344317,3.711823,4.3963175,2.4314723,1.372287,1.3653096,-1.6818651,0,4.4380574,3.5151141,-0.022878509,8.6305208,14,1.1152066,0.013797806,8.1000004,3.4082839,2.2857144,5.5139828,2.2070715,1.420032,1.2169753,4,1,1,0,1.5700001,-1.8131599,3.4199867,1,1,6,1,1,1,0,0,0,0.70633632,-0.70633632,0.41072163,0.36568549,31.616989,19.836529,24.267014,0,0,6.6995511,0,0,0,0,13.566921,0,33.931049,0,0.68725979,0.36559945,0.26117271,0.31274021,0.63440055,0.051567517,89.287453,47.497971,33.931049,40.6306,82.420082,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.91805,0,0,0,129.91805,0,3,1,1,0,0,0,1.3004,25.385227,7.0856161,0,50.935009,0,0,0,70.572739,0,8.0001755,3.47612,7.0856161,25.385227,50.935009,5.2434282,2.7567475,70.572739,0,0,66.050003,0.72192812,4.321928,2.2245147,6.3255587,129.91805,145.09825,0,0,0,0,82.420082,33.931049,13.566921,139.11,117,11,46
ClC(=O)c1ccc(Cl)cc1,4-chloro-benzoylchloride,,4.48,122-01-0,20.149172,1,1,0,0,1,0,6,0,14,0,1,10,8,23.651484,1.6893917,0,0,7,2,0,4,0,0,1,0,0,2.3101141,-2.1377356,-0.61290902,0.65055555,2.1580932,-2.018347,-0.43750656,0.85243046,2.3099992,-1.8141475,-0.41265851,0.87191159,2.487499,6.1708279,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,6.4854364,3.809401,4.5604777,4.6983771,3.4093847,2.0713673,2.9663265,0,0,0.97935456,6,0,-0.72148693,-0.38126472,0.060541198,1.9230508,-0.74205232,-0.20639025,0.30649415,2.0906942,-0.39114052,-0.16639161,0.32342571,2.2457066,2.2205403,1.7187779,1.7187779,3.3544788,3.3544788,-3.2491295,0,4.4830132,4.0926623,0,14,14,1,0,8.1000004,3.4082839,2.2857144,7.6687832,3.2053838,2.1379428,2.4581394,1,0,1,0,3.075,-3.2453201,4.2425337,1,1,6,1,1,1,0,0,0,0.39442962,-0.39442962,0.64283645,0.69452286,63.233978,6.7282863,0,0,0,10.769726,0,29.581947,29.581947,0,0,0,13.566921,0,0.84141666,0.47393122,0.088405274,0.15858336,0.52606881,0.070178092,129.12616,72.730812,13.566921,24.336647,80.731987,10.769726,0.5,1,0,0,0,0,1,0,0,0,1,0,153.4628,0,0,0,153.4628,0,3,1,1,0,0,0.80000001,2.7190001,0,6.0026426,0,0,27.047791,0,3.5006065,70.572739,0,78.297287,4.1635499,23.862217,0,0,6.6861815,0,70.572739,6.0026426,78.297287,17.07,0.72192812,4.321928,2.3442218,6.3056221,153.4628,174.58641,13.566921,0,0,0,129.12616,10.769726,13.566921,175.01399,120,11,46
CC1=Nc2n(C(C)=C1)ncn2,5 7-dimethyl-s-triazolo[1 5-a]pyrimidine,,2.95,7681-99-4,22.054344,1,1,0,0,3,0,5,0,19,0,3,11,4,29.059139,1.5294284,0,0,7,0,0,8,0,4,0,0,0,2.0756574,-2.3223488,-0.21752331,0.21712014,2.325552,-2.2589595,-0.22943147,0.21070386,2.4224803,-2.0249333,0.01664336,0.51027,2.6383228,13.365656,0,0,5,20,2,12,1,0,0,13,0,7.8449349,6.4435549,4.6547008,5.1462646,5.2708569,3.411782,1.5773503,1.9711971,0,0,0.80963928,5,0,-0.78772283,-0.32307717,-0.11415891,2.1403069,-0.88626105,-0.32462668,-0.037,2.2224281,-0.47521985,-0.089905798,0.1436688,2.4389093,5.995698,3.1019173,3.1019173,0.79902077,0.79909813,-1.9123223,0,4.5813022,4.274405,0.000206224,14,10.685571,1.0020648,0.000122956,7.6388888,2.8027682,1.322314,5.0478005,1.7648669,0.79693961,0.80988151,4,0,1,0,-0.55599999,-1.6697,4.0859575,0,1,10,1,2,0,0,0,0,0.73952562,-0.73952562,0.3434152,0.2897535,15.808495,72.216003,0,0,24.790518,15.681574,0,0,0,9.4210396,5.6825762,5.6825762,0,0,0.69082391,0.13924038,0.038065851,0.30917612,0.86075962,0.27111024,103.12811,20.786192,5.6825762,46.154667,128.49658,40.472092,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,149.28278,0,0,0,149.28278,0,3,0,2,0,0,0.81818181,1.2449,0,37.981853,0,0,0,16.78553,0,37.185463,0,68.551125,4.2737999,0,52.010635,0,0,4.6558404,34.428715,2.7567475,66.652031,43.07,0.71860999,4.5849624,2.1262929,6.6318021,149.28278,173.0462,20.786192,0,0,0,81.324944,47.171642,20.786192,148.16899,138,14,58
Nc1ncccc1,2-aminopyridine,,2.5699999,504-29-0,15.000758,1,1,0,0,1,0,6,0,13,1,2,7,4,18.986301,1.4604846,0,0,5,0,0,6,0,2,0,0,0,2.2149367,-2.162677,-0.52960289,0.60081869,2.0897853,-2.3280702,-0.43982545,0.69219148,2.2170877,-1.8286927,-0.40386981,0.72867107,2.4187789,7.2192421,0,0,6,13,0,7,0,0,0,7,0,5.112884,3.8339648,2.809401,3.4057775,3.3938468,2.0591559,1.2886752,1.9082483,0,0,0.76652658,4,0,-0.79000866,-0.34517771,0.066111341,1.8173865,-1.3346813,-0.25340146,0.14278938,1.9409672,-0.40797746,-0.1826742,0.16115764,2.1202903,3.0373428,4.332056,1.0950661,0.29742047,0.32556441,-0.81293994,0,3.3215368,2.872283,0.06369444,14,8.1673164,1.267459,0.039235629,5.1428571,2.34375,1.5,3.078604,1.2587703,0.70923597,0.55360794,2,2,1,0,0.40700001,-0.15888,2.8502772,1,1,6,1,1,0,0,0,0,0.30936167,-0.30936167,0.48719463,0.74266577,47.425484,0,20.299505,11.190562,0,0,0,0,17.742489,0,0,5.6825762,0,0,0.94447392,0.22889315,0.055526108,0.055526108,0.77110684,0,96.658043,23.425066,5.6825762,5.6825762,78.91555,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,102.34062,0,0,0,102.34062,0,3,0,1,0,0,0.71428573,0.6638,32.897186,16.78553,0,0,0,0,0,70.143913,0,2.3279202,2.8649399,0,16.78553,0,0,2.3279202,103.0411,0,0,38.91,0.86312056,3.8073549,1.7608353,5.2548308,102.34062,114.8936,5.6825762,0,0,17.742489,67.724991,11.190562,23.425066,94.116997,42,5,30
Cc1cnc2c(c1)ccc(C)c2,3 7-dimethylquinoline,,4.6199999,20668-28-4,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,1.9685656,-2.297894,-0.38992888,0.40091062,2.2550523,-2.1453104,-0.30152994,0.50692654,2.418021,-1.9989743,-0.20235598,0.59987307,2.5740464,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7540202,4.085865,3.6040592,4.8457718,0,0,0.70182788,7,0,-0.75750029,-0.34131959,-0.028858319,2.2457404,-0.70655555,-0.23201941,0.068595104,2.4078214,-0.47953582,-0.13951166,0.11506178,2.5614047,2.0975795,2.7420998,2.7420998,2.8603241,2.8905334,-2.9669495,0,5.2783804,5.0199213,0.068819463,14,8.1313229,1.2847633,0.042507797,8.5917158,3.3950617,1.8595041,5.8860607,2.23598,1.1869138,1.0967596,1,0,1,0,3.1187999,-2.60781,5.0924177,0,1,11,1,2,0,0,0,0,0.27260718,-0.27260718,0.34675848,0.89571428,92.642426,26.999058,0,0,0,0,0,36.034069,0,0,0,5.6825762,0,0,0.96478283,0.25853452,0.035217166,0.035217166,0.74146551,0,155.67555,41.716644,5.6825762,5.6825762,119.64149,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,4,0,2,0,0,0.25,2.85164,0,16.78553,0,0,6.37115,0,0,92.504196,0,66.652031,5.1216998,0,16.78553,0,6.37115,4.7171016,87.787094,0,66.652031,12.89,0.68129086,4.7004399,2.4399483,6.859551,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,186,16,62
ClC(=O)c1ccccc1,benzoyl chloride,,4.0799999,98-88-4,18.635965,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,1,0,5,0,0,1,0,0,2.2906082,-2.1515872,-0.60368836,0.65882355,2.1480143,-2.0315175,-0.49620786,0.76591986,2.2744679,-1.8281908,-0.46180683,0.80956966,2.4753056,6.8440351,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,5.4288931,3.8867514,4.6902347,4.3045306,2.9317544,2.1606836,3.1498299,0,0,0.87056345,5,0,-0.74696285,-0.37382182,0.073021799,1.9138008,-0.74211657,-0.24933116,0.16994418,2.0526557,-0.40177128,-0.20417254,0.21255732,2.2261515,1.9403222,1.920786,1.920786,2.6593761,2.6593761,-2.5760725,0,4.2444181,3.6560004,0,14,14,1,0,7.1111112,3.2396693,2,5.6256604,2.478045,1.4803042,1.54896,1,0,1,0,2.483,-2.51103,3.802563,1,1,6,1,1,1,0,0,0,0.3121852,-0.3121852,0.81218803,0.8774932,79.042473,2.2085397,0,0,0,10.769726,0,29.581947,0,0,0,0,13.566921,0,0.81995475,0.31922019,0.10036961,0.18004526,0.68077981,0.079675652,110.83296,43.148869,13.566921,24.336647,92.020737,10.769726,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,1,1,0,0,0.77777779,2.0655999,0,6.0026426,0,0,27.047791,0,0,88.215919,0,39.148643,3.66255,23.862217,0,0,3.185575,0,88.215919,6.0026426,39.148643,17.07,0.7642045,4.1699252,2.1498685,6.0047355,135.1696,155.67963,13.566921,0,0,0,110.83296,10.769726,13.566921,140.569,88,9,40
Clc1c(Cl)ccc(Cl)c1,1 2 4-Trichlorobenzene,,4.5999999,120-82-1,19.10038,0,0,1,1,0,0,6,0,12,0,0,9,9,18,1.5,0,0,6,3,0,3,0,0,0,0,0,2.4091668,-2.1026151,-0.67153341,0.6645577,2.1144769,-1.8810395,-0.33491111,1.0247319,2.3643124,-1.7688568,-0.32701471,1.0181353,2.4601803,4.5396209,0,0,6,12,0,9,1,0,0,6,0,6.8533711,6.6337309,3.2320509,3.8533711,4.1983771,3.438874,1.7380339,2.4663265,0,0,1.0627798,5,0,-0.70965225,-0.40503237,0.036785886,1.8315148,-0.5178557,-0.13174906,0.49567696,2.0996666,-0.38527951,-0.10162933,0.46029705,2.1796772,0.80318356,0.78371555,0.78371555,3.8786941,3.8786941,-3.5251818,0,3.6951172,3.9268446,0,14,14,1,0,7.1111112,2.7222223,1.704142,8.7292194,3.4334121,2.2052007,3.3301117,0,0,1,0,3.717,-3.58775,4.0918884,0,1,6,1,1,0,0,0,0,0.24491759,-0.24491759,0.28188169,0.33568981,47.425484,13.559239,0,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.59270358,0,0,0.40729642,0,149.73056,88.745842,0,0,60.984722,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,149.73056,0,0,0,149.73056,0,3,0,1,0,0,0,3.6468,0,0,0,0,0,0,10.50182,52.929554,0,117.44593,4.1472001,0,0,0,10.50182,0,52.929554,0,117.44593,0,0.7642045,4.1699252,2.0374763,6.0213828,149.73056,167.88519,0,0,0,0,149.73056,0,0,181.44899,84,10,42
n1ncccc1,pyridazine,,1.74,289-80-5,11.907172,1,1,0,0,2,0,6,0,10,0,2,6,4,15.219281,1.5219281,0,0,4,0,0,4,0,2,0,0,0,2.1176472,-2.0251925,-0.52278656,0.60717326,2.0034313,-1.9561967,-0.44186044,0.68953395,2.1150861,-1.7342603,-0.40580979,0.73006892,2.2942088,5.6928282,0,0,6,10,0,6,0,0,0,4,0,4.2426405,3.2038283,2.309401,2.8284271,3,1.7163978,1,1.5,0,0,0.77528435,3,0,-0.73307067,-0.32599115,0.069704995,1.6597224,-0.85490286,-0.25855595,0.14029811,1.7455367,-0.40935686,-0.18212682,0.1608143,1.9388797,4.120779,2.2469978,2.2469978,0.35618445,0.35618445,-0.86153191,0,3.0584779,2.3825765,0,14,14,1,0,4.1666665,2.2222223,1.3333334,2.447154,1.133854,0.58609843,0.46245256,2,0,1,0,0.912,-0.11956,2.4167142,0,1,6,1,1,0,0,0,0,0.29271412,-0.29271412,0.41745937,0.5,31.616989,0,40.59901,0,0,0,0,0,0,18.842079,0,0,0,0,1,0.20692375,0,0,0.79307628,0,91.058083,18.842079,0,0,72.216003,0,0,0,0,0,0,0,1,0,0,0,1,0,91.058083,0,0,0,91.058083,0,3,0,1,0,0,1,0.47659999,0,33.326015,0,0,0,0,0,69.71508,0,0,2.2032001,0,33.326015,0,0,0,69.71508,0,0,25.780001,0.91829586,3.5849626,1.5219281,4.7821221,91.058083,98.103355,18.842079,0,0,0,72.216003,0,18.842079,80.089996,27,3,24
O1CCCC1,Tetrahydrofuran,,1.9,109-99-9,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,4,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.0833333,-2.4346879,-0.1582123,0.055964366,2.6251862,-2.3804545,0.026888777,0.123,2.6680434,-2.2206104,0.1057,0.10710008,2.8600302,10.661656,0,0,0,13,0,5,0,0,0,13,0,3.5355339,3.2366755,2.8284271,2.8284271,2.5,2.0773504,1.5,1.5,0,0,0.75547987,2,0,-0.82325912,-0.31588575,-0.10403564,2.0307374,-0.83771926,-0.1894695,-0.037,2.0798078,-0.52623183,-0.099425673,-0.054299999,2.2375486,1.4207889,1.8143892,1.8143892,0.19926219,0.19926219,-0.29834709,0,0,1.9976398,0,14,14,1,0,3.2,1.4400001,0.63999999,3.2,1.4400001,0.63999999,0.92159998,1,0,1,0,0.74000001,-0.28556001,2.095674,0,1,5,1,1,1,0,0,0,0.35377476,-0.35377476,0.40206456,1,31.616989,0,44.116947,0,0,0,0,0,0,0,0,0,0,2.503756,0.96799809,0.032001916,0.032001916,0.032001916,0.96799809,0,75.73394,2.503756,2.503756,2.503756,75.73394,0,0,0,0,0,0,0,1,0,0,0,1,0,78.237694,0,0,0,78.237694,0,2,0,1,0,0,1,0.79680002,0,0,10.999887,41.852516,0,0,0,0,37.736813,0,2.0053,10.999887,0,0,0,0,37.736813,41.852516,0,9.2299995,0.9709506,3.321928,1,4.2402239,78.237694,84.771286,2.503756,0,0,0,75.73394,0,2.503756,72.106995,15,0,20
Nc1cc2c(-c3c(cc(N)cc3)C2)cc1,2 7-diaminofluorene,,3.8099999,525-65-4,33.081516,1,1,0,0,0,0,12,0,27,2,2,15,13,35.256695,1.3058035,0,0,13,0,0,12,0,2,0,0,0,1.7414397,-2.3003087,-0.63055307,0.67617625,2.4077892,-2.3397629,-0.50791687,0.79183376,2.5659609,-1.9941353,-0.45861837,0.86399889,2.7420425,11.798484,0,0,12,29,0,17,0,0,0,17,0,10.413849,8.3259087,7.1712084,8.4138489,7.2371836,5.0105247,4.4331746,6.0824828,0,0,0.75296628,8,0,-0.81359625,-0.40732482,0.072561502,2.4359097,-1.3352283,-0.26468831,0.18946387,2.6044323,-0.46976781,-0.20304365,0.23486444,2.7610495,1.9054343,6.8308654,1.3844339,2.1753247,2.1753247,-2.8378654,0,6.8212366,6.1281228,0,14,14,1,0,10.173011,3.7855999,1.7439446,6.6365781,2.3853457,1.0677518,1.0553688,2,4,1,0,2.6719999,-3.7239001,6.0056825,1,1,15,1,3,0,0,0,0,0.24204765,-0.24204765,0.28808671,0.41482818,94.850967,29.207598,0,0,0,0,0,8.8341589,0,35.484978,0,0,0,0,1,0.26321262,0,0,0.73678738,0,168.3777,44.319138,0,0,124.05856,0,0.5,1,0,0,0,0,1,0,0,0,1,0,168.3777,0,0,0,168.3777,0,4,0,3,0,0,0,2.4221699,65.794373,0,0,0,6.37115,18.868406,0,112.23026,0,5.513495,6.3508801,0,0,0,6.37115,11.884645,190.52188,0,0,52.040001,0.61261392,5.0874629,2.6683664,7.5145788,168.3777,244.57535,0,0,0,35.484978,132.89273,0,35.484978,196.25299,337,23,84
O=[N+]([O-])c1c(N)ccc([N+](=O)[O-])c1,2 4-Dinitroaniline,,3.8599999,1997/2/9,20.401964,1,1,0,0,0,0,6,0,18,1,1,13,8,35.184345,1.9546859,0,0,6,0,0,5,0,3,4,0,0,2.5624354,-2.165355,-0.45097655,0.55725551,2.3048639,-2.3264575,-0.29708141,0.67537916,2.4009504,-1.9168161,-0.26562789,0.75116509,2.5250452,7.3180351,2,0.15384616,6,18,2,13,0,2,0.15384616,10,0,10.008072,6.3368216,3.2320509,3.8533711,6.0197444,3.2042193,1.7380339,2.4663265,0,0,1.019224,6,0,-0.79198402,-0.43226007,0.063103862,2.1404839,-1.3342596,-0.18682568,0.18565495,2.2366853,-0.49503234,-0.14984648,0.24957924,2.3628352,6.5394797,6.4225426,2.5067725,1.1263801,1.1263801,-2.0909383,0,5.7080479,4.3597651,0,14,14,1,0,11.076923,4.4814816,2.7210884,7.234879,2.8100429,1.6473697,1.5638707,7,2,1,0,1.1390001,-2.6862199,4.0278053,1,1,6,1,1,2,0,0,0,1.1271167,-1.1271167,0.27228436,0.22916481,15.808495,23.864563,6.6995511,15.808495,0,6.6995511,6.6995511,0,17.742489,0,0,0,67.862099,0,0.49585071,0.53109592,0.42102048,0.50414932,0.46890408,0.083128825,79.923592,85.604584,67.862099,81.2612,75.580208,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,161.18478,0,0,0,161.18478,0,3,1,1,0,0,0,1.0852,32.897186,14.171232,0,101.87002,0,0,0,52.929554,0,8.2702427,4.4163198,14.171232,0,101.87002,0,8.2702427,85.826744,0,0,117.66,0.6193822,4.7004399,2.4961061,7.1105013,161.18478,174.72409,0,0,0,17.742489,75.580208,67.862099,17.742489,183.123,240,18,62
O=CC=CC,2-Butenal,,3.6800001,123-73-9,11.842758,1,1,0,0,1,0,0,0,11,0,1,5,3,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.343154,-2.2026875,-0.43682295,0.42739525,2.1610143,-2.0717218,-0.3450745,0.50232637,2.3067141,-1.9383548,-0.27762946,0.54464519,2.4409735,7.517242,1,0.25,0,10,2,4,1,1,0.25,8,0,4.1213202,3.1402991,2.7320509,3.1213202,2.4142137,1.4797192,1.2440169,1.7071068,0,0,0.71809322,4,0,-0.75512117,-0.32285121,0.007683639,1.6467123,-0.80503476,-0.22777784,0.088685974,1.746245,-0.4784134,-0.1607853,0.10734105,1.913273,1.6475542,2.339886,2.339886,1.1703525,1.1703525,-0.84746075,0,1.6113316,2.0441632,0,14,14,1,0,5,4,4,3.283824,2.2755983,1.783296,1.4945328,1,0,1,0,0.815,-0.44972,2.1930583,1,1,1,1,0,1,0,0,0,0.30555841,-0.30555841,0.7655493,0.9266783,45.216946,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.63140106,0.30393338,0.14037044,0.36859894,0.69606662,0.22822849,61.02544,29.375416,13.566921,35.625397,67.275421,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,1,0,0,0,1,0.76139998,0,0,44.007435,0,0,0,0,35.286369,0,33.326015,2.0878,23.862217,0,0,0,0,35.286369,0,53.471233,17.07,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,13.566921,0,0,0,61.02544,22.058474,13.566921,70.090996,20,2,14
O=C(OC)Cc1ccncc1,methylisonicotinate,,2.8199999,2459/9/8,22.785137,1,1,0,0,2,0,6,0,20,0,2,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.1631775,-2.3069513,-0.49823642,0.49804521,2.3575401,-2.3698139,-0.39213139,0.55807185,2.3390751,-2.0579741,-0.31849408,0.63380241,2.6057231,14.032863,2,0.18181819,6,20,1,11,2,3,0.27272728,13,0,8.1044483,6.2802181,5.0165076,5.6902347,5.3256984,3.284018,1.9511237,2.6329932,0,0,0.79664409,7,0,-0.75325805,-0.40021828,0.028241685,2.0832963,-0.86296976,-0.27671218,0.082626641,2.1244602,-0.48228848,-0.18995702,0.12271854,2.3444865,4.4211974,4.8694143,4.8694143,1.1232171,1.1294957,-1.6200241,0,4.0181384,4.1874056,0.014543203,14,8.8309774,1.0789236,0.008733808,9.090909,4.7928996,3.2653062,6.4386897,3.2627118,2.1445382,1.9097807,3,0,1,0,0.70300001,-0.56993997,4.2915144,0,1,6,1,1,2,0,0,0,0.81377244,-0.81377244,0.33965942,0.36665529,31.616989,40.59901,15.808495,35.658428,0,14.708499,0,2.2085397,0,0,0,5.6825762,16.070677,0,0.77541715,0.1475905,0.1339872,0.22458288,0.85240948,0.090595677,125.89146,23.961792,21.753254,36.461754,138.39142,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,162.35321,0,0,0,162.35321,0,4,0,1,0,0,0.63636363,0.79707003,0,24.530994,34.862103,0,3.185575,54.252274,0,69.71508,0,0,3.9956999,34.862103,16.78553,0,3.185575,0,88.583488,7.7454643,35.383869,39.189999,0.68403846,4.4594316,2.5838199,6.5752826,162.35321,178.36446,19.249496,0,0,0,125.89146,17.212255,19.249496,151.16499,168,11,48
O=C(O)C12CC3(C)CC(C)(C1)CC(C2)C3,3 5-dimethyl adamantane carboxylic acid,,3.25,14674-67-0,37.819859,0,0,1,1,2,0,0,0,35,2,4,15,12,42.980629,1.2280179,0,0,13,0,0,20,0,0,2,0,0,2.0187643,-3.0221179,-0.056004841,0.028066954,2.9877121,-2.9285207,0.001995885,0.123,3.0843358,-2.7712824,0.097010627,0.15922667,3.238189,22.82214,1,0.05882353,0,37,1,17,1,1,0.05882353,36,0,10.897341,9.6754532,8.8199911,8.8973408,6.850101,6.0844564,5.6567254,5.6954007,2,2,0.78710383,5,0,-0.79865426,-0.28342018,-0.13193305,3.0677819,-0.88427669,-0.22099009,-0.037,3.1590445,-0.53635597,-0.11557337,-0.038427055,3.2880652,2.2863767,5.1637712,2.3560517,3.1224291,3.3123355,-2.852401,0,0.95450473,5.885879,-0.99034858,4.9888024,14,1.0559,2.7665932,10.173011,2.6288888,1.3254437,9.5468616,2.4551923,1.233,1.5626254,2,1,1,0,2.8380001,-4.0146899,5.772141,0,1,12,1,3,1,0,0,0,0.41096836,-0.41096836,0.73116553,0.63660622,155.8764,0,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.85699171,0.13723454,0.068617269,0.14300829,0.86276543,0.074391022,169.44333,27.133842,13.566921,28.275419,170.5849,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,197.71875,0,0,0,197.71875,0,3,0,3,0,0,0,3.0676,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,113.21043,66.652031,5.7474799,23.862217,0,29.796022,0,0,113.21043,7.7454643,66.652031,37.299999,0.61261392,5.0874629,2.2329741,7.5717478,197.71875,239.02945,0,0,0,0,155.8764,14.708499,27.133842,208.30099,292,27,94
O=C(Cc1ccc(OC)cc1)C,4-methoxyphenylacetone,,4.3499999,122-84-9,27.205517,1,1,0,0,2,0,6,0,24,0,2,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.198601,-2.3553078,-0.58460796,0.44998297,2.3885183,-2.364424,-0.51515543,0.46087235,2.4275401,-2.0900764,-0.3460826,0.67721391,2.6573701,15.992484,3,0.25,6,24,1,12,3,3,0.25,17,0,8.9746914,7.3330045,6.5165076,7.2675848,5.7195454,3.8449705,3.0284741,4.0268402,0,0,0.74923903,8,0,-0.78926647,-0.40396014,-0.029891508,2.2002048,-0.88678896,-0.29569653,0.035542179,2.3129258,-0.48386484,-0.20205942,0.14092034,2.4774127,2.5931332,4.5953493,4.5953493,1.9703965,1.9703965,-2.120398,0,3.9422154,4.7540522,0,14,14,1,0,10.083333,4.8888888,3.515625,7.4624853,3.5079942,2.4615855,2.1815295,2,0,1,0,1.803,-1.809,4.8733406,0,1,6,1,1,3,0,0,0,0.64171237,-0.64171237,0.28228629,0.51064169,31.616989,53.675465,0,44.116947,0,0,0,33.825527,0,0,0,0,13.566921,2.503756,0.91037267,0.27827466,0.089627296,0.089627296,0.72172534,0,163.23492,49.896206,16.070677,16.070677,129.40941,0,0.5,1,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,1,1,0,0,1,1.8266701,10.999887,5.6876111,23.862217,0,3.185575,54.252274,0,70.572739,0,38.569443,4.7378998,23.862217,10.999887,0,8.4290028,0,89.441139,5.6876111,68.709885,26.299999,0.65002245,4.5849624,2.7511475,6.8165073,179.3056,203.01665,16.070677,0,0,0,154.77641,8.458519,16.070677,164.20399,217,13,54
O=C(OCC)CC,ethylpropionate,,2.1700001,105-37-3,17.07193,1,1,0,0,1,0,0,0,17,0,1,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.8816717,-2.4239051,-0.14577185,0.049647253,2.4400651,-2.4311333,-0.018777093,0.123,2.4768069,-2.1983361,0.066795416,0.1057,2.6639626,13.80607,2,0.33333334,0,16,1,6,2,3,0.5,15,0,5.6986704,4.73071,3.9142137,3.9915638,3.3080604,2.4646904,1.767767,1.8224618,0,0,0.77764767,5,0,-0.76379323,-0.30043703,-0.11035275,1.9530015,-0.8451041,-0.19147553,-0.037,1.9754336,-0.51636147,-0.10550158,-0.054299999,2.1587114,2.4059718,3.6753516,3.6753516,0.71036053,0.71036053,-0.74507767,0,0.95508671,2.7603621,0,14,14,1,0,7,4.1666665,3.8399999,6.0467501,3.4975834,3.12132,3.0212874,2,0,1,0,1.001,-0.53504997,2.8415678,0,1,0,1,0,2,0,0,0,0.56559962,-0.56559962,0.48065031,0.53281057,58.816898,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.42857143,0.95950001,0,7.7454643,34.862103,20.926258,0,0,0,0,18.868406,66.652031,2.6924,34.862103,0,0,0,0,18.868406,28.671722,66.652031,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,102.133,50,5,24
N(=Nc1ccccc1)c1ccccc1,azobenzene,,5.2399998,103-33-3,29.98793,0,0,1,1,2,0,12,0,24,0,2,14,12,31.800268,1.3250113,0,0,12,0,0,10,0,2,0,0,0,1.6164044,-2.1647241,-0.64439136,0.70167643,2.1263373,-1.9451149,-0.53807992,0.80591482,2.3627932,-1.8381729,-0.49986199,0.85431087,2.4560668,12.25207,2,0.13333334,12,25,1,15,0,2,0.13333334,12,0,9.6399822,7.6679296,6.7735028,8.2257681,6.9494896,4.4685807,3.8213673,5.6329932,0,0,0.7223047,9,0,-0.74495983,-0.38348141,0.081769228,2.0922737,-0.54310822,-0.26386139,0.16445385,2.3156805,-0.40295714,-0.21605732,0.19305076,2.4039948,4.0371695,3.4302409,3.4302409,2.8035462,2.8035462,-3.2948446,0,7.2104778,5.7260003,0,14,14,1,0,10.515555,5.7777777,3.5918367,6.6259599,3.494787,2.1049683,1.6540228,2,0,1,0,3.9119999,-3.2776799,5.7978272,1,1,13,1,2,2,0,0,0,0.29600218,-0.29600218,0.34757045,0.5,158.08495,0,13.399102,0,0,0,0,0,0,18.842079,0,0,0,0,1,0.098998912,0,0,0.9010011,0,190.32613,18.842079,0,0,171.48405,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.32613,0,0,0,190.32613,0,5,1,2,0,0,1,4.1020002,0,0,0,0,0,33.326015,0,176.43184,0,5.513495,5.7059999,0,33.326015,0,0,5.513495,176.43184,0,0,24.719999,0.61744827,4.9068904,2.948199,7.2638764,190.32613,238.32877,18.842079,0,0,0,171.48405,0,18.842079,182.226,343,15,66
O=C1OC(=O)C=C1,maleic anhydride,,3.3699999,108-31-6,10.779586,1,1,0,0,2,0,0,0,9,0,2,7,2,13.774438,1.530493,0,0,4,0,0,2,0,0,3,0,0,2.348815,-1.8057104,-0.59530771,0.6202516,2.2432332,-2.0013537,-0.54849046,0.58019102,2.1355565,-1.5434823,-0.39847693,0.79279697,2.5053587,6.018414,0,0,0,9,3,7,0,0,0,6,0,5.276021,3.3794453,2.1547005,2.5689142,3.2876937,1.7271802,0.91068363,1.3164966,0,0,0.97077459,4,0,-0.64806008,-0.46173406,0.13001348,1.7074085,-0.8644067,-0.36127946,0.1018949,1.6237795,-0.37382323,-0.21926962,0.27619025,1.9582496,3.3455758,2.2459023,2.2459023,0.92880195,0.92880195,-1.2489879,0,3.0231273,2.2542591,0,14,14,1,0,5.1428571,1.8518518,1.1851852,3.3105376,1.087624,0.62565857,0.51437432,3,0,1,0,0.20200001,-1.36089,2.1639278,0,1,5,1,1,0,0,0,0,0.75386834,-0.75386834,0.40160111,0.34315771,0,31.616989,0,0,0,0,29.416998,0,0,0,0,2.503756,27.133842,0,0.34869787,0.32686755,0.32686755,0.6513021,0.67313248,0.32443458,31.616989,29.637598,29.637598,59.054596,61.033989,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,90.671585,0,0,0,90.671585,0,2,0,1,0,0,0.14285715,-0.37400001,0,15.490929,58.724319,0,0,0,0,35.286369,0,0,2.0239,58.724319,0,0,0,0,35.286369,15.490929,0,43.369999,0.86312056,3.8073549,1.7170408,5.2595143,90.671585,98.932335,27.133842,0,0,0,31.616989,31.920755,27.133842,98.056999,41,4,32
ClCCCO,3-Chloro-1-propano1,,1.79,627-30-5,12.929551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,0,3,1,0,7,0,0,1,0,0,2.1906097,-2.4735677,-0.28212413,0.29061177,2.4663196,-2.4931293,-0.17159913,0.51355696,2.4802098,-2.2416899,-0.12579697,0.56406784,2.699441,8.0724487,2,0.5,0,11,0,4,4,2,0.5,11,0,4.1213202,3.7024274,2.1213202,2.1213202,2.4142137,2.1180115,1,1,0,0,0.97678632,4,0,-0.79984999,-0.29059777,-0.005613371,1.8201575,-0.87373823,-0.15408249,0.076804958,1.86818,-0.51933569,-0.12592939,0.23380399,2.0399673,1.6742858,2.7737737,1.6483428,0.82006603,0.82006693,-0.55585921,0,0,2.1177099,-2.90E-06,12.53788,14,1.0000398,1.73E-06,5,4,4,6.7703705,5.9130168,6.7187557,8.0066633,1,1,1,0,0.59200001,-0.35505,2.3029351,1,1,0,1,0,2,0,0,0,0.33400664,-0.33400664,0.54912448,0.65981328,0,33.928196,0,22.058474,0,0,0,0,0,29.581947,0,13.566921,0,0,0.86314774,0.43525127,0.13685225,0.13685225,0.56474876,0,85.568619,43.148869,13.566921,13.566921,55.986671,0,0.5,1,0,0,0,0,1,0,0,0,1,0,99.135536,0,0,0,99.135536,0,2,1,0,0,0,1,0.60759997,25.385227,0,0,40.109695,0,0,0,0,18.868406,39.148643,2.24228,0,25.385227,0,0,0,18.868406,40.109695,39.148643,20.23,0.90438145,3,1.8464394,4.1464396,99.135536,89.56411,0,0,0,0,85.568619,0,13.566921,94.541,20,2,14
OCCCc1cnccc1,3-pyridinepropanol,,3.23,2859-67-8,23.316723,1,1,0,0,2,0,6,0,21,1,3,10,8,30.184917,1.4373771,0,0,8,0,0,11,0,1,1,0,0,2.0467131,-2.5199218,-0.62076962,0.68916517,2.4922297,-2.5024323,-0.57476985,0.63661444,2.536391,-2.2796862,-0.49583623,0.80949712,2.7342134,13.345277,3,0.30000001,6,21,0,10,4,3,0.30000001,15,0,7.2342043,5.8251486,4.9307213,5.5270977,4.9318519,3.4301958,2.5975704,3.2247448,0,0,0.75188839,7,0,-0.801566,-0.37435636,0.11267944,2.1665456,-0.87373143,-0.29610658,0.050279409,2.2445047,-0.52370244,-0.22359934,0.19930834,2.4196327,3.4227862,4.0668097,2.954062,1.1365576,1.1474696,-1.376677,0,3.0630138,4.0488944,0.025135562,14,8.5886555,1.1245726,0.01517648,8.1000004,4.7603307,3.1111112,6.1425581,3.4851127,2.2124572,2.1407509,2,1,1,0,0.68099999,-0.161,4.179184,0,1,6,1,1,3,0,0,0,0.46714106,-0.46714106,0.39056906,0.51943308,47.425484,40.59901,0,22.058474,0,0,0,18.017035,0,0,0,19.249496,0,0,0.86936164,0.25291249,0.13063836,0.13063836,0.74708748,0,128.10001,37.266533,19.249496,19.249496,110.08297,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.3495,0,0,0,147.3495,0,4,0,1,0,0,0.40000001,1.00647,25.385227,16.78553,0,20.926258,3.185575,18.868406,0,69.71508,18.868406,0,3.96438,0,42.170757,0,3.185575,0,107.4519,20.926258,0,33.119999,0.72192812,4.321928,2.5657051,6.2731547,147.3495,167.70308,5.6825762,0,0,0,128.10001,0,19.249496,137.18199,133,9,42
Fc1ccc(C(=O)OC)cc1,methyl-4-fluorobenzoate,,4.1300001,403-33-8,20.90855,1,1,0,0,1,0,6,0,18,0,1,11,8,29.407166,1.6337314,0,0,8,0,1,7,0,0,2,0,0,2.3070953,-2.205862,-0.60340953,0.58496541,2.2307901,-2.2539537,-0.41252393,0.76979625,2.2693982,-1.9495271,-0.4242233,0.75768948,2.505928,11.729449,1,0.090909094,6,18,1,11,1,2,0.18181819,11,0,8.2675848,6.0038619,4.809401,5.5604777,5.236382,3.0768461,2.0713673,2.9663265,0,0,0.85486716,7,0,-0.74606615,-0.41941652,0.028742667,2.0225403,-0.83113205,-0.2269465,0.19038576,2.096036,-0.48253226,-0.19185241,0.16965312,2.2924993,2.7877147,4.3221717,4.3221717,1.9256274,1.9256274,-2.0473943,0,4.3610597,3.9416838,0,14,14,1,0,9.090909,4.1326532,2.5,6.3992066,2.7938972,1.6294783,1.6253386,2,0,1,0,2,-2.06159,4.012753,0,1,6,1,1,1,0,0,0,0.75864285,-0.75864285,0.38992843,0.38926125,63.233978,2.2085397,9.0208454,35.658428,0,14.708499,0,0,0,0,0,11.908636,16.070677,0,0.72064704,0.18309918,0.18309918,0.27935293,0.81690085,0.09625376,110.1218,27.979313,27.979313,42.687813,124.83029,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,152.8096,0,0,0,152.8096,0,4,0,1,0,0,0.81818181,1.6123,0,7.7454643,20.120907,0,27.047791,35.383869,0,70.572739,0,14.960114,3.7739501,34.862103,14.960114,9.1210184,3.185575,0,70.572739,7.7454643,35.383869,26.299999,0.68403846,4.4594316,2.5117786,6.5841622,152.8096,172.05479,13.566921,0,0,0,122.03043,17.212255,13.566921,154.14,160,13,50
O=[N+]([O-])c1cc2c(nccc2)cc1,6-nitroquinoline,,3.6500001,613-50-3,23.644758,1,1,0,0,1,0,10,0,19,0,1,13,10,32.671524,1.7195538,0,0,9,0,0,6,0,2,2,0,0,1.9373349,-2.1490536,-0.64632952,0.6996637,2.217689,-2.0223637,-0.55566818,0.79270566,2.3615801,-1.8583654,-0.49319318,0.85943401,2.5004406,9.1352425,1,0.071428575,11,20,1,14,0,1,0.071428575,8,0,9.2591486,6.6750255,4.9641018,5.9746914,6.2708569,3.7639365,2.6933756,3.8745749,0,0,0.84900886,7,0,-0.74053252,-0.41832939,0.089959055,2.1689074,-0.80909634,-0.28717896,0.16749306,2.3135557,-0.4911482,-0.20938291,0.20560911,2.459692,4.9234018,3.5522099,3.5522099,2.2186482,2.2244685,-2.868958,0,6.4657097,4.7928677,0.013609303,14,8.8602133,1.0746505,0.008169102,9.5510206,4.0221605,2.0833333,6.1510568,2.4831579,1.2402346,1.1749265,4,0,1,0,2.0799999,-2.7636499,4.7463636,1,1,11,1,2,1,0,0,0,0.76042789,-0.76042789,0.3789089,0.33967406,49.634022,62.644081,0,0,0,6.6995511,0,0,0,0,0,5.6825762,33.931049,0,0.70797151,0.24978438,0.24978438,0.29202852,0.75021565,0.042244133,112.27811,39.613625,39.613625,46.313175,118.97765,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,158.59128,0,0,0,158.59128,0,4,1,2,0,0,0.92307693,2.1429999,0,23.871145,0,50.935009,0,0,0,110.14738,0,2.7567475,4.8397398,7.0856161,16.78553,50.935009,0,7.4738488,105.43027,0,0,58.709999,0.64772749,4.8073549,2.5712812,7.0909653,158.59128,198.00853,5.6825762,0,0,0,118.97765,33.931049,5.6825762,174.159,238,18,66
Brc1ccncc1,4-bromopyridine hydrochloride,,3.9300001,19524-06-2,15.617172,1,1,0,0,1,0,6,0,11,0,1,7,6,18.444107,1.6767371,0,1,5,0,0,4,0,1,0,0,0,2.2149367,-2.0723801,-0.60021728,0.66863048,2.0481446,-1.934949,-0.4327364,0.87689477,2.2427723,-1.7530297,-0.39086506,0.95003247,2.3891108,6.9828281,0,0,6,11,0,7,1,0,0,5,0,5.112884,5.2205758,2.809401,3.4057775,3.3938468,2.7423952,1.2440169,1.8164966,0,0,1.1240156,4,0,-0.74692613,-0.36746022,0.073925599,1.7371105,-0.72408253,-0.23655659,0.31028664,1.9249583,-0.40321976,-0.16384952,0.3918114,2.0730298,2.3654113,1.7592447,1.7592447,1.9311651,1.9400598,-2.0142858,0,3.1877434,3.1223805,0.020684859,14,8.6752701,1.1059366,0.012460909,5.1428571,2.34375,1.5,5.044095,2.2902546,1.4597712,1.650323,1,0,1,0,1.472,-1.2171299,3.3238595,0,1,6,1,1,0,0,0,0,0.29118374,-0.29118374,0.34133264,0.83207226,33.869198,40.59901,0,0,0,0,0,43.624847,0,0,0,5.6825762,0,0,0.9540897,0.39836133,0.045910295,0.045910295,0.60163867,0,118.09306,49.307426,5.6825762,5.6825762,74.468208,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,123.77563,0,0,0,123.77563,0,3,0,1,0,0,0.85714287,1.8441,0,16.78553,0,0,0,3.0551045,0,69.71508,0,45.954094,3.1937001,0,16.78553,3.0551045,0,0,69.71508,0,45.954094,12.89,0.86312056,3.8073549,1.7608353,5.2548308,123.77563,136.97853,5.6825762,0,0,0,118.09306,0,5.6825762,157.998,42,5,30
O=C(O)CC1CCC(CCCCCC)CC1,4-n-hexylcyclohexylethanoic acid,,4.9200001,89587-94-0,43.58062,0,0,1,2,2,0,0,0,42,2,4,16,13,48.962929,1.165784,0,0,14,0,0,26,0,0,2,0,0,2.0300469,-2.8476186,-0.51363069,0.48405001,2.7922156,-2.7209251,-0.44030276,0.48151165,2.9222751,-2.59499,-0.3405731,0.61055022,3.0450125,29.381382,7,0.4375,0,42,1,16,6,7,0.4375,41,0,11.803119,10.58123,9.7257681,9.8031187,7.7195454,6.937881,6.51015,6.5648446,0,0,0.73169494,12,0,-0.80269897,-0.36440474,0.052185822,2.7791297,-0.87271994,-0.25902066,0.073379196,2.9006109,-0.53518057,-0.20943882,0.15781261,2.9953282,2.2691076,5.2120504,2.4017327,4.9694104,5.0634236,-4.7105641,0,0.95450711,6.6799254,-0.9906531,4.9747467,14,1.054407,2.7857041,14.0625,8.1440439,6.3699999,13.252395,7.6427784,5.9591575,6.3303199,2,1,1,0,4.5960002,-5.3608899,6.7612114,0,1,6,1,1,9,0,0,0,0.41091272,-0.41091272,0.73365128,0.63662475,176.10197,15.808495,0,0,0,0,14.708499,92.642426,0,13.566921,0,0,13.566921,0,0.87903708,0.11607921,0.058039606,0.12096291,0.88392079,0.062923305,205.4774,27.133842,13.566921,28.275419,206.61897,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,233.75282,0,0,0,233.75282,0,6,0,1,0,0,0,4.2378998,0,7.7454643,23.862217,25.385227,8.8215923,0,0,0,188.68405,33.326015,6.6459799,23.862217,0,34.206818,0,0,188.68405,7.7454643,33.326015,37.299999,0.54356444,5,3.3346307,7.6277895,233.75282,273.54568,0,0,0,0,191.91048,14.708499,27.133842,226.36,551,17,70
Cc1c2c(ncc(C)c2)ccc1,3 5-dimethylquinoline,,5.1599998,20668-27-3,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.038645,-2.3072712,-0.44146562,0.46207571,2.2664647,-2.1531289,-0.35064563,0.56540966,2.4310045,-2.0068407,-0.25376788,0.64675117,2.5869679,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7708569,4.0918479,3.6100423,4.8626084,0,0,0.70182788,6,0,-0.75351453,-0.34805191,-0.014873948,2.2642713,-0.70658672,-0.23989569,0.077700913,2.4264188,-0.4804109,-0.15029891,0.12980923,2.5798831,2.0977824,2.7687984,2.7687984,2.8527622,2.8832188,-2.9644279,0,5.2783804,5.0199213,0.069375187,14,8.1275702,1.2866215,0.042863693,8.5917158,3.3950617,1.7013233,5.8860607,2.23598,1.0859476,1.0967596,1,0,1,0,3.0797999,-2.60781,5.0961561,0,1,11,1,2,0,0,0,0,0.27297741,-0.27297741,0.34628773,0.894499,92.642426,26.999058,0,0,0,0,0,36.034069,0,0,0,5.6825762,0,0,0.96478283,0.25853452,0.035217166,0.035217166,0.74146551,0,155.67555,41.716644,5.6825762,5.6825762,119.64149,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.25,2.85164,0,16.78553,0,0,6.37115,0,0,92.504196,0,66.652031,5.1216998,0,16.78553,0,6.37115,4.7171016,87.787094,0,66.652031,12.89,0.68129086,4.7004399,2.3138676,6.8807383,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,180,17,62
C(CCC)CCC,heptane,,4.96,142-82-5,22.988688,1,0,0,1,0,0,0,0,23,0,0,7,7,20.39044,0.88654089,0,0,7,0,0,16,0,0,0,0,0,2.4474728,-2.6772192,0.022977512,0.026525509,2.6043646,-2.501286,0.123,0.123,2.779655,-2.4249587,0.1057,0.1057,2.8581371,17.491312,4,0.66666669,0,22,0,6,6,4,0.66666669,22,0,5.5355339,5.5355339,5.5355339,5.5355339,3.4142137,3.4142137,3.4142137,3.4142137,0,0,0.61063999,6,0,-0.80289775,-0.1370225,-0.13347448,2.2617953,-0.617612,-0.037,-0.037,2.4189737,-0.53191966,-0.054299999,-0.054299999,2.4760296,0,0.44953972,0.44953972,3.8809648,3.8809648,-3.5943985,0,0,3.3505297,0,14,14,1,0,7,6,6,7,6,6,6,0,0,1,0,4.7223001,-3.4479599,3.4520738,0,1,0,1,0,4,0,0,0,0,0,0,0,137.85938,0,0,0,0,0,0,137.85938,0,0,0,0,0,0,1,0,0,0,1,0,137.85938,0,0,0,137.85938,0,0.5,1,0,0,0,0,1,0,0,0,1,0,137.85938,0,0,0,137.85938,0,3,0,0,0,0,0,2.9767001,0,0,0,0,0,0,0,0,94.342026,66.652031,3.4433,0,0,0,0,0,94.342026,0,66.652031,0,0.80309099,3.5849626,2.398303,5.1689868,137.85938,137.68669,0,0,0,0,137.85938,0,0,100.20499,56,4,22
ClC(Cl)(Cl)C(=O)O,trichloroacetic_acid,,4.0700002,1976/3/9,12.330793,1,1,0,0,2,0,0,0,8,2,4,7,3,15.245112,1.9056391,0,0,2,3,0,1,0,0,2,0,0,3.6027832,-2.0363274,-0.37483409,0.29345325,2.2969475,-2.2096863,-0.16756091,0.68949997,2.2555807,-1.7832273,0.000774078,0.62258035,2.5432384,3.3112071,0,0,0,7,1,6,2,1,0.16666667,6,0,6.0773501,5.2571421,1,1.0773503,2.9433756,2.378571,0.25,0.28867513,0,0,1.4006553,3,0,-0.69069391,-0.39445686,0.003992328,1.5519104,-0.90600729,-0.27172351,0.52950001,1.6417929,-0.40590388,-0.059905346,0.4253,1.8441495,2.7669609,3.1722496,0,1.6018699,2.0262988,-1.9426005,0,0.95483369,2.6110485,-0.99997962,2.3091319,14,1.0002404,6.439261,7,1.8518518,2.6666667,11.194226,3.2124062,5.0417938,5.1372004,2,1,1,0,1.30308,-1.99414,2.6863747,1,1,0,1,0,0,0,0,0,0.62124062,-0.62124062,0.55212176,0.41463241,0,0,0,0,0,0,14.708499,0,88.745842,13.566921,0,0,13.566921,0,0.78347641,0.88736731,0.10389088,0.21652357,0.1126327,0.1126327,102.31276,115.87968,13.566921,28.275419,14.708499,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,130.58818,0,0,0,130.58818,0,2,1,0,0,0,0,1.4412,0,7.7454643,23.862217,25.385227,0,0,0,0,0,117.44593,2.7925799,23.862217,0,25.385227,0,0,0,7.7454643,117.44593,37.299999,0.80309099,3.5849626,1.5566567,5.2844763,130.58818,115.93073,0,0,0,0,88.745842,14.708499,27.133842,163.38699,42,6,30
O=C(C(C(=O)C)C)C,2-methyl-2 4-pentanedione,,1.9,815-57-6,18.83193,1,1,0,0,2,0,0,0,18,0,2,8,4,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,3.534889,-2.4529231,-0.14710115,0.12227505,2.5394609,-2.5103338,-0.055499669,0.1868401,2.5069821,-2.2269943,-0.018316399,0.23376922,2.7765574,12.84807,2,0.2857143,0,17,2,7,4,2,0.2857143,15,0,6.7320509,5.393847,4.5773501,4.7320509,3.5534179,2.5629489,2.1547005,2.3987174,0,0,0.78055644,4,0,-0.72158223,-0.23449939,-0.096273877,2.1081879,-0.8544085,-0.14590214,-0.028546276,2.0948172,-0.50146097,-0.10766517,0.005251085,2.3316472,3.2123563,4.2542796,4.2542796,0.7073397,0.70724654,-0.94179201,0,1.3796738,3.101927,-7.93E-05,11.100524,14,1.0008287,4.73E-05,8,3.1111112,2.8125,6.1857958,2.3039999,2.00475,1.7815093,2,0,1,0,0.11,-0.35165,3.19084,0,1,0,1,0,2,0,0,0,0.59123129,-0.59123129,0.26661056,0.5,29.408449,58.816898,2.2085397,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.79823858,0.20176145,0.20176145,0.20176145,0.79823858,0,107.35093,27.133842,27.133842,27.133842,107.35093,0,0.5,1,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,2,1,0,0,0,1,0.80049998,0,11.375222,47.724434,0,4.4107962,0,0,0,0,99.978043,3.0525999,47.724434,0,4.4107962,0,0,0,11.375222,99.978043,34.139999,0.75787848,3.8073549,1.9437546,5.6679201,134.48477,133.32027,27.133842,0,0,0,90.433891,16.917038,27.133842,114.144,65,8,32
Clc1ccc(-c2ccccc2)cc1,4-Monochlorobiphenyl,,6.1999998,2051-62-9,29.301138,0,0,1,1,0,0,12,0,22,0,0,13,13,26.55862,1.2072101,0,0,12,1,0,9,0,0,0,0,0,1.8146442,-2.2409756,-0.64467174,0.69811022,2.1878607,-2.0232015,-0.53807992,0.80591482,2.4127157,-1.8905592,-0.49986199,0.85431087,2.5453959,10.258863,1,0.071428575,12,23,0,14,1,1,0.071428575,11,0,9.0960121,7.8300457,6.6961522,8.0960121,6.3601732,4.5489974,3.9820509,5.7828231,0,0,0.76995105,8,0,-0.75376087,-0.38882184,0.079730876,2.1817453,-0.54602754,-0.26386139,0.16445385,2.3925302,-0.4025116,-0.21605732,0.19305076,2.5140111,0.24775378,2.1951411,2.1951411,4.2471199,4.2471199,-4.2543554,0,6.5504804,5.5479765,0,14,14,1,0,9.5510206,4.4814816,2.4793389,7.2055211,3.2932632,1.781538,1.8253598,0,0,1,0,4.4580002,-4.5455499,5.6992817,0,1,12,1,2,1,0,0,0,0.082244456,-0.082244456,0.7012217,1,146.69353,4.5197463,0,0,0,0,0,47.425484,29.581947,0,0,0,0,0,1,0.16362129,0,0,0.83637869,0,180.79523,29.581947,0,0,151.21327,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.79523,0,0,0,180.79523,0,4,0,2,0,0,1,4.007,0,0,0,0,0,0,3.5006065,165.15981,0,39.148643,5.6887999,0,0,0,3.5006065,6.37115,158.78867,0,39.148643,0,0.64772749,4.8073549,2.705795,7.0702243,180.79523,233.2421,0,0,0,0,180.79523,0,0,188.657,252,16,64
S(C#N)CSC#N,methylenedithiocyanate,,6.5700002,6317-18-6,14.613586,1,0,0,1,2,0,0,0,9,0,2,7,3,17.774437,1.9749376,0,0,3,0,0,2,0,2,0,0,2,2.4903231,-2.1116121,-0.37326005,0.33179054,2.1845071,-2.047924,-0.18047103,0.41982856,2.3322086,-1.7737243,-0.10934574,0.59990346,2.5811923,8.0664139,2,0.33333334,0,8,0,6,4,4,0.66666669,6,2,5.5355339,5.0510235,1.7071068,2.1213202,3.4142137,3.4040093,0,0,0,0,1.0010111,6,0,-0.66453248,-0.385346,0.043308593,1.4904505,-0.72449869,-0.18389378,0.19927704,1.6958493,-0.40632254,-0.10436637,0.3839761,1.9039236,4.8566732,2.0036631,2.0036631,0.9779042,0.9779042,-1.9345026,0,2.6300316,3.1731112,0,14,14,1,0,7,6,6,7.1341791,6.1370263,6.1614037,6.2546635,2,0,1,0,0.88200003,-2.1464601,3.2976093,0,1,0,1,0,4,0,0,0,0.41366071,-0.41366071,0.35010999,0.44414178,0,0,64.311752,0,0,0,0,39.521236,0,0,35.484978,0,0,0,1,0.53838146,0,0,0.46161851,0,139.31796,75.006218,0,0,64.311752,0,0.5,1,0,0,0,0,1,0,0,0,1,0,139.31796,0,0,0,139.31796,0,3,0,0,0,0,1,1.372468,0,0,0,107.65125,0,0,0,0,0,64.439079,3.1277001,0,62.118713,0,29.933811,0,0,15.598723,64.439079,47.580002,0.80309099,3.5849626,2.398303,5.1689868,139.31796,128.04953,35.484978,0,0,0,59.281853,44.551136,35.484978,130.19501,56,4,22
O=CC=CCC,2-Pentenal,,4.0599999,1576-87-0,14.936344,1,1,0,0,1,0,0,0,14,0,1,6,4,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.429049,-2.4024537,-0.42592537,0.41870722,2.3458881,-2.2406588,-0.3327145,0.49645379,2.5098615,-2.1490126,-0.27029401,0.53223515,2.6077578,9.7036562,2,0.40000001,0,13,2,5,2,2,0.40000001,11,0,4.8284273,3.8474059,3.4391575,3.8284271,2.9142137,2.017724,1.7820218,2.2071068,0,0,0.70608479,5,0,-0.77730894,-0.31566706,0.005404508,1.8354858,-0.80507994,-0.22245272,0.086452916,1.9578412,-0.51238805,-0.15870948,0.10163195,2.0872195,1.6470853,2.3890676,2.3890676,1.6850338,1.6850338,-1.1852615,0,1.6113284,2.4985485,0,14,14,1,0,6,5,5.3333335,4.2896795,3.283824,3.2082205,2.3477588,1,0,1,0,1.29,-0.96494001,2.6561573,1,1,1,1,0,2,0,0,0,0.30590644,-0.30590644,0.76467794,0.92562407,61.02544,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.68321532,0.26120925,0.12063847,0.31678471,0.73879075,0.19614623,76.833931,29.375416,13.566921,35.625397,83.083916,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,1,0,0,0,1,1.1515,0,0,44.007435,0,0,0,0,35.286369,18.868406,33.326015,2.5495,23.862217,0,0,0,0,54.154774,0,53.471233,17.07,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,84.117996,35,3,18
O(C)c1cc2c(nccc2)cc1,6-methoxyquiniline,,5.6999998,5263-87-6,25.503138,1,1,0,0,2,0,10,0,21,0,2,12,10,30.490061,1.4519076,0,0,10,0,0,9,0,1,1,0,0,1.9260316,-2.2490673,-0.60554522,0.56834233,2.1988552,-2.2432444,-0.53588349,0.66929394,2.3780847,-1.9593003,-0.39365023,0.75624377,2.5181742,13.074863,1,0.07692308,11,22,0,13,1,1,0.07692308,11,0,8.3889055,6.8195634,5.9641018,6.9746914,5.8981781,3.7875538,2.6933756,3.8745749,0,0,0.74928933,7,0,-0.78896624,-0.41974914,0.037396912,2.1603067,-0.88672358,-0.31352744,0.13102476,2.3375285,-0.48328954,-0.20164794,0.15973288,2.477469,3.020606,3.7086136,3.7086136,2.0627944,2.0897012,-2.4594178,0,5.4696846,4.7713189,0.06154849,14,8.1831942,1.2601203,0.037870824,8.5917158,3.8062284,1.8595041,5.8860607,2.5067732,1.1869138,1.2295851,2,0,1,0,2.1010001,-2.0237999,4.8741174,0,1,11,1,2,1,0,0,0,0.57151973,-0.57151973,0.31695598,0.57335472,81.251015,35.457577,0,35.658428,0,0,0,0,0,0,0,5.6825762,0,2.503756,0.94901174,0.050988235,0.050988235,0.050988235,0.94901174,0,152.36702,8.1863317,8.1863317,8.1863317,152.36702,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,160.55334,0,0,0,160.55334,0,4,0,2,0,0,0.91666669,2.2434001,10.999887,16.78553,0,0,0,35.383869,0,110.14738,0,5.2434282,4.8295002,0,27.785418,0,5.2434282,4.7171016,105.43027,0,35.383869,22.120001,0.68129086,4.7004399,2.4826286,6.8545036,160.55334,200.34451,8.1863317,0,0,0,152.36702,0,8.1863317,159.188,190,16,60
Clc1c(O)c(Cl)cc(C(=O)OCCCC)c1,Butyl 3 5-Dichloro-4-hydroxybenzoate   ,,5.3800001,909404-90-6,34.127518,0,0,1,2,2,0,6,0,28,1,3,16,12,46.777752,1.670634,0,0,11,2,0,12,0,0,3,0,0,2.3731089,-2.5678978,-0.67380142,0.67625982,2.5318415,-2.4940193,-0.33550924,0.90750492,2.638555,-2.3317196,-0.32925081,0.99548751,2.7679083,16.832483,4,0.25,6,28,1,16,4,5,0.3125,21,0,12.129392,10.307518,6.776021,7.4222851,7.5577493,5.6662312,3.6118073,4.3400998,0,0,0.94214708,10,0,-0.78526568,-0.40640402,0.040978063,2.2526231,-0.83164895,-0.18516141,0.26365364,2.3756566,-0.52833247,-0.12319608,0.29544687,2.5134242,3.7523441,5.0734153,3.0602829,3.7568033,3.8686905,-3.8900683,0,4.8244867,6.3162489,-0.92154527,5.9301023,14,1.3165444,1.5173995,14.0625,6.6666665,4.0767999,13.604263,6.4344201,3.9279103,5.4709716,3,1,1,0,4.1900001,-3.9174399,6.4562955,0,1,6,1,1,4,0,0,0,0.90550071,-0.90550071,0.32666284,0.32914874,92.642426,11.248033,0,30.516994,0,14.708499,0,0,59.163895,0,13.566921,0,16.070677,0,0.87063086,0.37324497,0.067547284,0.12936914,0.626755,0.061821859,207.13828,88.801491,16.070677,30.779177,149.11595,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,237.91745,0,0,0,237.91745,0,5,0,1,0,0,0.3125,3.6559,25.385227,7.7454643,10.999887,20.926258,27.047791,0,7.0012131,35.286369,37.736813,116.86673,6.3317299,34.862103,25.385227,0,15.430216,0,73.023178,28.671722,111.62331,46.529999,0.54356444,5,3.0510612,7.6743011,237.91745,266.43823,13.566921,0,0,0,193.57135,17.212255,27.133842,263.12,478,22,74
OCc1ccc(-c2ccccc2)cc1,4-biphenylmethanol,,4.8699999,3597-91-9,31.683516,0,0,1,1,1,0,12,0,26,1,2,14,13,31.086166,1.1956217,0,0,13,0,0,12,0,0,1,0,0,1.7797335,-2.3172421,-0.64811844,0.69874239,2.273643,-2.1715453,-0.53807992,0.77580434,2.448338,-2.0242026,-0.49986199,0.85431087,2.5867436,13.118484,2,0.13333334,12,27,0,15,2,2,0.13333334,15,0,9.8031187,7.8504729,7.4032593,8.8031187,6.8981781,4.6518321,4.3356042,6.1910715,0,0,0.71742779,9,0,-0.78914219,-0.38836735,0.080077074,2.2685697,-0.77980477,-0.26386139,0.15691566,2.4526927,-0.49477768,-0.21605732,0.19305076,2.5842941,1.3062986,4.2638664,3.0548029,3.1747439,3.1747439,-3.5768301,0,6.3194342,5.7468109,0,14,14,1,0,10.515555,5.1855955,2.75,7.2358561,3.45398,1.786284,1.7851787,1,1,1,0,3.3440001,-3.5822799,5.8593464,0,1,12,1,2,2,0,0,0,0.21916687,-0.21916687,0.95176166,0.9817729,49.634022,0,0,0,22.058474,0,0,146.69353,0,0,0,13.566921,0,0,0.80693716,0.61148059,0.073522501,0.19306283,0.38851938,0.11954033,148.90207,112.83497,13.566921,35.625397,71.692497,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,184.52747,0,0,0,184.52747,0,5,0,2,0,0,0.5,3.1122999,25.385227,0,0,0,3.185575,0,0,165.15981,0,20.926258,5.80058,0,25.385227,0,3.185575,6.37115,179.71492,0,0,20.23,0.61744827,4.9068904,2.8625898,7.2765365,184.52747,239.9433,0,0,0,0,170.96054,0,13.566921,184.23799,319,18,68
FC(F)(F)c1c(F)ccc([N+](=O)[O-])c1,2-fluoro-5-nitro-benzotrifluoride,,3.6900001,400-74-8,19.252378,0,0,1,1,0,0,6,0,17,0,0,14,12,35.080498,2.0635586,0,0,7,0,4,3,0,1,2,0,0,2.6739616,-2.1494718,-0.48829758,0.44470984,2.3934429,-2.0827727,-0.29060933,0.66269135,2.4683614,-1.9858638,-0.26032341,0.63937891,2.5401947,9.347621,1,0.071428575,6,17,1,14,2,2,0.14285715,10,0,10.930721,6.5076189,3.7320509,4.3533711,6.3203859,3.3327179,1.9880339,2.7550015,0,0,1.1390489,6,0,-0.67477947,-0.40668842,0.000147881,2.1298482,-0.80917335,-0.19712549,0.26019999,2.2358012,-0.49179628,-0.14892916,0.17746753,2.3265727,4.0160966,2.9048767,2.9048767,2.9731832,2.9731832,-3.0083077,0,4.395041,3.9442863,0,14,14,1,0,12.071428,4.2448978,2.994329,8.7480183,2.9919701,2.0658588,1.8695579,3,0,1,0,2.9637599,-3.5266399,3.8051767,0,1,6,1,1,1,0,0,0,1.2181295,-1.2181295,0.34549704,0.21204455,15.808495,35.645023,11.229385,0,0,6.6995511,9.0455017,0,0,0,35.725906,11.908636,33.931049,0,0.61507988,0.5098055,0.28650957,0.38492012,0.4901945,0.098410554,98.408813,81.56559,45.839684,61.584736,78.427956,15.745053,0.5,1,0,0,0,0,1,0,0,0,1,0,159.99355,0,0,0,159.99355,0,3,1,1,0,0,0,3.0641999,0,7.0856161,9.1210184,50.935009,3.185575,0,7.7595162,52.929554,0,62.597202,3.8173399,7.0856161,59.840454,67.815544,3.185575,2.7567475,52.929554,0,0,45.82,0.59167278,4.8073549,2.5130603,7.33605,159.99355,180.91759,0,0,0,0,126.0625,33.931049,0,209.09799,287,20,70
c12c3c(c4c(c1cccc2)cccc4)cccc3,triphenylene,,3.3699999,217-59-4,39.681515,0,0,1,1,0,0,18,0,30,0,0,18,18,29.128517,0.9709506,0,0,18,0,0,12,0,0,0,0,0,1.6578743,-2.2611327,-0.57338572,0.62669277,2.2132003,-2.0228016,-0.45214942,0.74735487,2.4625289,-1.8831292,-0.417043,0.80015552,2.6058445,13.118484,0,0,21,33,0,21,0,0,0,12,0,11.949383,9.9282036,9.9282036,11.949383,8.9494896,6.2320509,6.2320509,8.9494896,0,0,0.69851387,7,0,-0.7516284,-0.38391864,0.062611707,2.5177276,-0.54398954,-0.23379162,0.14842692,2.7485569,-0.4009034,-0.18865581,0.18008155,2.8829551,0,3.215704,3.215704,5.1747923,5.1747923,-6.8977723,0,9.8312702,7.4610257,0,14,14,1,0,11.795918,4.8355556,1.8962963,7.6316967,3.0394349,1.166568,1.2886692,0,0,1,1,5.566,-7.0185199,7.5317435,1,1,21,1,4,0,1,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,0.2857143,0.40000001,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,5,0,4,0,0,0,5.1462002,0,0,0,0,0,0,0,227.15601,0,0,7.8959999,0,0,0,0,15.437786,211.71822,0,0,0,0.55642158,5.3923173,2.6107824,8.0912857,202.95317,309.51138,0,0,0,0,202.95317,0,0,228.29399,513,33,102
ClC(Cl)(C)C,2.2-Dichloropropane,,4.3499999,594-20-7,13.640758,1,1,0,0,0,0,0,0,11,0,0,5,4,15.789085,1.4353714,0,0,3,2,0,6,0,0,0,0,0,3.0237157,-2.4347296,-0.059059106,0.025802813,2.4666216,-2.3750088,0.123,0.50066668,2.5578699,-2.1959722,0.1057,0.42543334,2.720866,7.3992419,0,0,0,10,0,4,2,0,0,10,0,4.5,4.767787,2.5,2.5,2,2.1338935,1,1,0,0,1.0547254,2,0,-0.72762084,-0.21905911,-0.13419719,1.7840315,-0.74012715,-0.037,0.34066668,1.9490672,-0.50059962,-0.054299999,0.26543334,2.043376,0.68771386,1.2294207,1.2294207,1.9722425,1.9722425,-1.5538138,0,0,2.3422387,0,14,14,1,0,5,1,0,8.9139929,2.0877597,0,3.7220547,0,0,1,0,2.6773601,-1.83148,2.4999437,1,1,0,1,0,0,0,0,0,0.19921535,-0.19921535,0.66936338,0.5,58.816898,0,0,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.50147057,0,0,0.49852943,0,117.98079,59.163895,0,0,58.816898,0,0.5,1,0,0,0,0,1,0,0,0,1,0,117.98079,0,0,0,117.98079,0,1,1,0,0,0,1,2.2000999,0,0,0,0,0,0,0,0,0,144.94931,2.5785,0,0,0,0,0,0,0,144.94931,0,0.90438145,3,0.9709506,4.25,117.98079,101.39037,0,0,0,0,117.98079,0,0,112.987,16,0,20
Fc1ccc(CCO)cc1,4-fluorophenethyl alcohol,,4.1300001,7589-27-7,21.440138,1,1,0,0,1,0,6,0,19,1,2,10,9,28.181297,1.4832262,0,0,8,0,1,9,0,0,1,0,0,2.1695135,-2.4281507,-0.6420055,0.70379055,2.40395,-2.4640467,-0.53807992,0.7680465,2.4158669,-2.1799989,-0.49986199,0.85431087,2.6557276,11.041863,2,0.2,6,19,0,10,3,2,0.2,13,0,7.3973413,5.5487928,4.7236147,5.3973413,4.8256984,3.1801305,2.6749206,3.5412414,0,0,0.81220788,7,0,-0.79862225,-0.40950516,0.08299499,2.1161993,-0.88430583,-0.26386139,0.16445385,2.2052031,-0.51500869,-0.21605732,0.19305076,2.3800912,1.7191772,3.9195325,2.7795112,1.7548481,1.7548481,-1.6351789,0,3.2037687,3.7760272,0,14,14,1,0,8.1000004,4,2.6508875,6.1017833,2.9064243,1.8695871,1.7734371,1,1,1,0,1.625,-1.51235,3.9066598,0,1,6,1,1,2,0,0,0,0.44738945,-0.44738945,0.41744721,0.49185178,31.616989,15.808495,9.0208454,22.058474,0,0,0,33.825527,0,0,0,25.475557,0,0,0.81513447,0.4303233,0.18486552,0.18486552,0.5696767,0,112.33033,59.301086,25.475557,25.475557,78.504807,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,137.80589,0,0,0,137.80589,0,4,0,1,0,0,0,1.3604701,25.385227,0,9.1210184,20.926258,3.185575,18.868406,0,70.572739,0,14.960114,3.7189801,0,40.345341,9.1210184,3.185575,0,89.441139,20.926258,0,20.23,0.72192812,4.321928,2.4925668,6.2827125,137.80589,161.39342,0,0,0,0,124.23897,0,13.566921,140.157,127,10,44
S(SC(=S)N(CC)CC)C(=S)N(CC)CC,Disulfiram;tetraethylthiuramdisulfide,,5.3899999,97-77-8,44.735859,0,0,1,3,2,0,0,0,36,0,2,16,10,56.459457,1.5683182,0,0,10,0,0,20,0,2,0,0,4,3.9460464,-2.6021349,0.002717548,0.042751018,2.4936855,-2.6454418,0.123,0.21823746,2.5049956,-2.3048589,0.1057,0.44460449,2.8242242,30.38414,7,0.46666667,0,35,2,15,4,9,0.60000002,33,0,12.552042,13.621834,7.8284273,7.9831276,7.5992842,8.4900417,2.8284271,2.8284271,0,0,0.89546567,9,0,-0.84630919,-0.24172267,-0.11724898,2.3062265,-0.95778346,-0.10039216,0.048683427,2.3888304,-0.51822865,-0.054299999,0.20964617,2.6512427,6.6634164,3.9018738,3.9018738,3.0013113,3.0013113,-4.209239,0,2.5648642,7.9871688,0,14,14,1,0,16,9.0740738,5.7777777,19.699959,11.330126,7.2901154,13.950189,2,0,1,0,3.316,-6.1839399,8.1800175,0,1,0,1,0,7,0,0,0,0.61951035,-0.61951035,0.18679988,0.41486064,138.93715,81.198021,62.769024,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.1331996,0,0,0.86680043,0,326.37756,43.473358,0,0,282.90421,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,326.37756,0,0,0,326.37756,0,5,1,0,0,0,0.875,3.6212001,0,6.2486277,0,73.758316,0,0,0,0,0,284.05161,8.6224003,0,6.2486277,0,0,0,0,73.758316,284.05161,70.660004,0.521222,4.9068904,3.0567408,7.6862431,326.37756,308.65283,62.769024,0,0,0,242.30518,21.303349,62.769024,296.548,502,21,66
ClC(Cl)=C(Cl)Cl,Tetrachloroethylene,,3.9400001,127-18-4,12.24,0,0,1,1,0,0,0,0,6,0,0,6,4,5.5097752,0.91829586,0,0,2,4,0,0,0,0,0,0,0,3.1344802,-1.7559519,-0.41141883,0.32694253,1.8733457,-1.4757063,0.24600196,0.99739987,2.1927009,-1.3756964,0.18619744,0.92526323,2.2557144,1.6799999,0,0,0,5,1,5,2,0,0,4,0,5.1547008,5.5355735,1,1.1547005,2.6427345,2.5177867,0.25,0.33333334,0,0,1.3742032,3,0,-0.59809881,-0.30910331,-0.068618529,1.2752293,-0.43026662,0.32447881,0.63930988,1.6661005,-0.27517059,0.27703163,0.54881126,1.692042,1.0680428,0,0,3.4143798,3.4143798,-2.9650471,0,1.4336215,2.7197669,0,14,14,1,0,6,2.2222223,3,13.033449,5.6433334,8.828393,12.258683,0,0,1,0,3.3747201,-3.4005001,2.8283513,0,1,1,1,0,0,0,0,0,0.27207011,-0.27207011,0.5,0.25,0,0,13.661906,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.8964926,0,0,0.10350737,0,131.9897,118.32779,0,0,13.661906,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,131.9897,0,0,0,131.9897,0,2,1,0,0,0,1,3.0682001,0,0,0,0,0,7.6312761,0,0,0,156.59457,3.0438001,0,0,0,7.6312761,0,0,0,156.59457,0,0.85240519,3.321928,1.5655962,4.7883415,131.9897,120.67647,0,0,0,0,118.32779,13.661906,0,165.834,29,4,22
Cc1c2ncccc2ccc1,8-methylquinoline,,4.1999998,611-32-5,24.701138,1,1,0,0,1,0,10,0,20,0,1,11,10,24.689957,1.2344978,0,0,10,0,0,9,0,1,0,0,0,2.0351064,-2.2701421,-0.5646047,0.62732989,2.2343118,-2.1157708,-0.46626684,0.7248199,2.3997617,-1.972495,-0.4228538,0.77406329,2.5548985,11.158863,0,0,11,21,0,12,1,0,0,10,0,7.6817985,6.4113154,5.9641018,6.9746914,5.3770099,3.6811645,3.1993587,4.4687619,0,0,0.70705819,5,0,-0.74696159,-0.36711553,0.066970646,2.1813653,-0.70645952,-0.25332901,0.14662877,2.3482146,-0.4786934,-0.19170232,0.17480405,2.5025461,2.0971568,2.6674156,2.6674156,2.3583243,2.3830929,-2.6190884,0,5.2783818,4.5655355,0.056738973,14,8.2207508,1.2434611,0.03482331,7.6388888,3.1640625,1.4512472,5.0309548,1.9848856,0.87101924,0.90780634,1,0,1,0,2.5748999,-2.1338899,4.6532493,0,1,11,1,2,0,0,0,0,0.25136104,-0.25136104,0.39311904,0.9713366,79.042473,26.999058,0,0,0,0,0,33.825527,0,0,0,5.6825762,0,0,0.96095783,0.27144077,0.039042186,0.039042186,0.72855926,0,139.86707,39.508106,5.6825762,5.6825762,106.04153,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.54964,0,0,0,145.54964,0,3,0,2,0,0,0.18181819,2.54322,0,16.78553,0,0,3.185575,0,0,110.14738,0,33.326015,4.6479998,0,16.78553,0,3.185575,4.7171016,105.43027,0,33.326015,12.89,0.71860999,4.5849624,2.1648667,6.6281958,145.54964,189.68312,5.6825762,0,0,0,139.86707,0,5.6825762,143.189,140,15,56
O=CNc1ccccc1,formanilide,,4.4400001,103-70-8,18.889551,1,1,0,0,1,0,6,0,16,1,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.1270173,-2.2429073,-0.64509106,0.70107985,2.1610198,-2.2457259,-0.53807992,0.80591482,2.3270535,-1.88015,-0.49986199,0.85431087,2.5186994,9.2704487,1,0.11111111,6,16,1,9,0,2,0.22222222,9,0,6.5270977,4.8723497,3.9641016,4.8199911,4.4318519,2.685061,1.9106836,2.8164966,0,0,0.76475644,6,0,-0.8162145,-0.38443688,0.081466161,1.9559573,-0.99753624,-0.26386139,0.16445385,2.1093125,-0.40017983,-0.21605732,0.19305076,2.2734644,1.8502593,4.9858747,2.2815545,1.4016154,1.4016154,-1.5494448,0,4.2841563,3.5886412,0,14,14,1,0,7.1111112,3.9200001,2.3801653,4.359375,2.2317188,1.2586519,1.0809888,2,1,1,0,1.174,-1.48325,3.6606827,0,1,6,1,1,1,0,0,0,0.4636029,-0.4636029,0.72752452,0.56052899,79.042473,6.6995511,0,0,0,0,26.549486,0,0,0,0,5.6825762,13.566921,0,0.65182734,0.14633837,0.14633837,0.34817266,0.85366166,0.20183429,85.742027,19.249496,19.249496,45.798985,112.29151,26.549486,0.5,1,0,0,0,0,1,0,0,0,1,0,131.541,0,0,0,131.541,0,3,0,1,0,0,0.77777779,1.2549,0,18.01075,43.578609,0,0,0,0,88.215919,0,2.7567475,3.61287,23.862217,0,0,0,20.767498,88.215919,0,19.716393,29.1,0.7642045,4.1699252,2.3334491,5.9761019,131.541,149.1756,13.566921,0,0,5.6825762,85.742027,26.549486,19.249496,121.139,94,8,38
Brc1c(C)ccc(N)c1,3-bromo-4-methylaniline,,5.7199998,7745-91-7,21.804344,1,1,0,0,0,0,6,0,17,1,1,9,8,25.835384,1.5197284,0,1,7,0,0,8,0,1,0,0,0,2.4091668,-2.2908354,-0.44100437,0.5008285,2.2376184,-2.3282988,-0.24701372,0.71668899,2.4208999,-1.9835303,-0.22322369,0.79065454,2.5682025,9.3756561,0,0,6,17,0,9,1,0,0,11,0,6.8533711,6.7733622,4.2320509,4.8533711,4.1983771,3.5086894,2.2380338,3.0436769,0,0,1.0379266,5,0,-0.81254154,-0.33623978,0.030725,2.0256913,-1.3342506,-0.15710589,0.22074607,2.2227879,-0.47888529,-0.12661631,0.27861747,2.3585024,1.3126686,3.5449114,0.89480209,2.239244,2.239244,-2.2744,0,3.4219964,4.0626049,0,14,14,1,0,7.1111112,2.7222223,1.704142,6.6819777,2.5359066,1.574316,1.8827635,1,2,1,0,2.365,-2.3566201,4.2095833,1,1,6,1,1,0,0,0,0,0.16792782,-0.16792782,0.41984957,0.59777057,63.277645,6.6995511,0,0,0,0,0,61.641884,0,17.742489,0,0,0,0,1,0.53149128,0,0,0.46850872,0,149.36157,79.384377,0,0,69.977196,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,149.36157,0,0,0,149.36157,0,3,0,1,0,0,0,2.33972,32.897186,0,0,0,3.185575,3.0551045,0,52.929554,0,82.036858,4.3291402,0,0,3.0551045,3.185575,2.7567475,85.826744,0,79.280106,26.02,0.7642045,4.1699252,2.0374763,6.0213828,149.36157,171.48419,0,0,0,17.742489,131.61908,0,17.742489,186.052,84,10,42
FC(F)(F)c1cc(NC(=O)N(C)C)ccc1,fluometuron,,3.99,2164-17-2,29.607723,0,0,1,1,1,0,6,0,27,1,2,16,12,50.354046,1.8649647,0,0,10,0,3,11,0,2,1,0,0,2.4646084,-2.4687629,-0.33589056,0.27175683,2.3892851,-2.5945311,-0.07665886,0.52535373,2.4781041,-2.1682882,-0.085478894,0.40788099,2.6771841,19.232277,2,0.125,6,27,1,16,2,4,0.25,20,0,12.344935,8.7987566,6.309401,7.0604777,7.3035488,4.4604721,2.0713673,2.9216683,0,0,0.92910457,8,0,-0.84231716,-0.37351432,-0.052730508,2.2599564,-1.0109357,-0.22341749,0.26019999,2.3626585,-0.49895602,-0.13688669,0.055233754,2.5290816,3.8022673,7.1859479,4.6020389,2.2083373,2.2083373,-2.6066382,0,4.5675373,5.4422736,0,14,14,1,0,14.0625,5.5576558,4.4236112,10.108047,3.8981097,3.0458419,2.4626424,3,1,1,0,2.0097599,-2.3787501,5.4119072,0,1,6,1,1,1,0,0,0,1.2317777,-1.2317777,0.33985507,0.24100053,63.233978,8.9080906,67.79892,0,0,0,26.486044,0,0,0,41.408482,13.566921,0,0,0.8190943,0.24830532,0.061277196,0.18090571,0.75169468,0.11962851,181.34947,54.975403,13.566921,40.052967,166.42703,26.486044,0.5,1,0,0,0,0,1,0,0,0,1,0,221.40244,0,0,0,221.40244,0,4,0,1,0,0,0.25,3.1104,0,25.965021,0,0,3.185575,65.794373,7.7595162,70.572739,0,71.499306,5.4266701,23.862217,48.004654,7.7595162,3.185575,20.767498,70.572739,4.8299561,65.794373,32.34,0.54356444,5,2.9023051,7.6944108,221.40244,237.98935,13.566921,0,0,5.6825762,184.7124,17.440542,19.249496,232.20499,457,21,78
O=C1OC=2C(C(O)OCC=2)=C1,Patulin,,4.9099998,149-29-1,19.528757,1,1,0,0,3,0,0,0,17,1,4,11,5,26.325609,1.5485653,0,0,7,0,0,6,0,0,4,0,0,2.0632684,-2.4325552,-0.6081087,0.72251558,2.4907429,-2.4909768,-0.58406788,0.64540654,2.4535556,-2.1880386,-0.45238388,0.88792461,2.7349029,11.349242,0,0,0,18,3,12,1,0,0,15,0,7.8449349,5.6111159,3.9391575,4.4307213,5.2708569,3.2078977,1.8129488,2.3914115,1,1,0.94204944,5,0,-0.77505821,-0.45167673,0.12580961,2.1663868,-0.88314813,-0.37558186,0.049035348,2.1519606,-0.50342017,-0.23609024,0.23750797,2.4078417,4.6119099,4.9857311,3.3335838,0.21379559,0.21379559,-1.0881711,0,2.9774902,3.6215556,0,14,14,1,0,7.6388888,2.8027682,1.322314,5.9575906,2.1254528,0.97779137,1.1511433,4,1,1,0,0.1,-1.52421,3.5360458,0,1,10,1,2,0,0,0,0,1.0365939,-1.0365939,0.289491,0.30886674,15.808495,18.017035,8.458519,22.058474,0,14.708499,14.708499,0,0,0,13.566921,0,16.070677,2.503756,0.61881572,0.25529096,0.14753219,0.38118425,0.74470907,0.23365206,77.909447,32.141354,18.574432,47.991432,93.759521,29.416998,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.90088,0,0,0,125.90088,0,3,1,2,0,0,0.54545456,-0.29789999,25.385227,7.7454643,54.388493,20.926258,0,8.4290028,0,35.286369,0,0,3.42168,45.861992,25.385227,0,16.955505,0,35.286369,28.671722,0,55.759998,0.71860999,4.5849624,2.1614761,6.626874,125.90088,157.18176,16.070677,0,0,0,64.342522,31.920755,29.637598,154.121,139,14,58
O=C(OCc1ccccc1)c1ccc(O)cc1,Benzoic acid  4-hydroxy-  phenylmethyl ester,,7.7800002,94-18-8,35.047516,0,0,1,1,2,0,12,0,29,1,3,17,13,39.804043,1.3725532,0,0,14,0,0,12,0,0,3,0,0,1.6491745,-2.3134129,-0.64641887,0.70223826,2.310519,-2.2138636,-0.53807992,0.80591482,2.4319987,-2.0376456,-0.49986199,0.85431087,2.5879517,15.992484,3,0.16666667,12,30,1,18,2,4,0.22222222,17,0,12.087576,9.1669693,7.9032593,9.3804693,8.2540197,5.2561345,4.3356042,6.1910715,0,0,0.78255272,11,0,-0.7656371,-0.40103906,0.082077414,2.245121,-0.80145174,-0.26386139,0.16445385,2.3742719,-0.47692546,-0.21605732,0.19305076,2.5277708,3.2349138,6.5466528,4.5872722,3.0550954,3.0237031,-3.369185,0,7.4791188,6.5472713,-0.13838486,7.7942247,14,1.4948423,0.088796705,13.432098,6.8052931,4.3017831,9.3428564,4.6151357,2.8586385,2.5363853,3,1,1,0,3.3269999,-3.17256,6.5857172,0,1,12,1,2,3,0,0,0,0.7464124,-0.7464124,0.39663437,0.39271972,65.44252,2.2085397,8.458519,22.058474,0,14.708499,0,79.042473,0,0,13.566921,0,16.070677,0,0.86107761,0.49052957,0.072535306,0.13892239,0.50947046,0.066387087,190.77745,108.68007,16.070677,30.779177,112.87655,14.708499,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,221.55663,0,0,0,221.55663,0,6,0,2,0,0,0.82352942,3.0156,25.385227,7.7454643,10.999887,0,30.233366,0,0,158.78867,0,26.169687,6.3873301,34.862103,25.385227,0,11.614578,0,179.71492,7.7454643,0,46.529999,0.54234898,5.1699252,3.2024477,7.834065,221.55663,276.21271,13.566921,0,0,0,177.21053,17.212255,27.133842,228.24699,592,21,82
O(C)c1c(OC)cc(C#N)c(N)c1,2-amino-4 5-dimethoxybenzonitrile,,4.1700001,26961-27-3,26.31193,1,1,0,0,3,0,6,0,23,1,4,13,8,38.29332,1.6649269,0,0,9,0,0,10,0,2,2,0,0,2.5766275,-2.3000288,-0.48179737,0.31292316,2.2634358,-2.3417239,-0.40489915,0.45649928,2.4368131,-2.0116374,-0.2005284,0.57978338,2.562181,14.76407,2,0.15384616,6,23,0,13,1,3,0.23076923,16,1,9.8449354,7.4957609,5.6547008,6.4307213,6.2230754,3.6417274,1.9047005,2.7079082,0,0,0.80909342,7,0,-0.80654693,-0.4366574,-0.045314725,2.1613426,-1.3343955,-0.33841094,0.087847747,2.3180544,-0.48454019,-0.16919255,0.097376995,2.4467225,4.6486697,6.7678165,3.6224208,1.0605714,1.0605714,-1.8315251,0,4.9360309,4.9271379,0,14,14,1,0,11.076923,5.0242214,2.4793389,7.6488585,3.3496623,1.6039517,1.9708533,4,2,1,0,0.62774003,-1.5574501,4.9354849,1,1,6,1,1,3,0,0,0,0.94180244,-0.94180244,0.19243473,0.34582072,31.616989,8.9080906,37.216545,71.316856,0,0,0,0,17.742489,0,17.742489,0,0,5.0075121,0.97358227,0.21362323,0.02641776,0.02641776,0.78637677,0,184.54346,40.492493,5.0075121,5.0075121,149.05849,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,189.55098,0,0,0,189.55098,0,4,0,1,0,0,0.15384616,1.157684,54.896965,0,0,47.661102,3.185575,70.767738,0,35.286369,0,13.243604,4.8673401,0,53.059132,0,30.274178,2.7567475,68.183556,0,70.767738,68.269997,0.6193822,4.7004399,2.5234036,7.1130562,189.55098,207.77699,22.750002,0,0,17.742489,128.75897,20.299505,40.492493,178.19099,240,19,60
O=C(OCCCC)C=C,butyl acrylate,,3.5599999,141-32-2,21.925516,1,0,0,1,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,2.9053898,-2.5678735,-0.35812232,0.24457644,2.5309334,-2.4941642,-0.24664631,0.28892046,2.6382282,-2.3316691,-0.11786801,0.3319968,2.766578,15.992484,4,0.5,0,20,2,8,4,5,0.625,18,0,7.112884,5.7222738,4.9057775,5.4057775,4.3080606,3.1009536,2.4040303,2.8224618,0,0,0.74680591,7,0,-0.7852388,-0.38481256,-0.038237132,2.0906067,-0.84415215,-0.27589822,0.007138397,2.1621847,-0.5283134,-0.16086353,0.03853488,2.3074162,2.4361625,3.6432028,3.6432028,1.7080019,1.7080019,-1.4840623,0,1.8564919,3.6203351,0,14,14,1,0,9,6.125,5.8775511,7.2997561,4.8213062,4.4933958,3.9104841,2,0,1,0,2.118,-1.53914,3.7280049,0,1,0,1,0,4,0,0,0,0.55720276,-0.55720276,0.53106004,0.53489202,90.433891,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.66666669,1.5157,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,37.736813,65.426811,3.6064,34.862103,0,0,0,0,55.379993,28.671722,65.426811,26.299999,0.71696228,4,2.6139247,5.9458728,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,128.17099,110,7,32
O=[N+]([O-])c1ccc(CO)cc1,4-nitrobenzylalcohol,,3.6600001,619-73-8,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.2813592,-2.2863877,-0.67777252,0.7409125,2.2927933,-2.1711125,-0.61342144,0.67839915,2.4233913,-2.0236046,-0.54090816,0.87158442,2.5529408,8.9084492,2,0.18181819,6,18,1,11,2,2,0.18181819,11,0,8.2675848,5.7274318,4.0165076,4.6902347,5.236382,3.0799036,2.1749206,3.0412414,0,0,0.89277524,7,0,-0.78871346,-0.4288809,0.13027427,2.0958564,-0.80916333,-0.29783881,0.070572667,2.2162819,-0.49720898,-0.23562491,0.22163874,2.3456142,4.1958175,4.4805908,3.2376761,1.4553998,1.4553998,-1.7695073,0,4.2505169,3.9443188,0,14,14,1,0,9.090909,4.1326532,2.5,6.4386897,2.8132565,1.641912,1.6466987,4,1,1,0,1.319,-1.94613,3.9153104,1,1,6,1,1,2,0,0,0,0.73176736,-0.73176736,0.39359003,0.35297781,33.825527,35.645023,0,0,22.058474,6.6995511,0,0,0,0,0,13.566921,33.931049,0,0.47671857,0.32593903,0.32593903,0.5232814,0.674061,0.1973424,69.470551,47.497971,47.497971,76.255997,98.228577,28.758026,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,4,1,1,0,0,1,1.3535,25.385227,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,23.683006,3.92242,7.0856161,25.385227,50.935009,3.185575,2.7567475,91.498993,0,0,66.050003,0.68403846,4.4594316,2.5410447,6.5738969,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,162,13,50
Sc1c(F)cc(F)cc1,2 4-Difluorothiophenol,,5.1500001,1996-44-7,17.241173,1,1,0,0,0,0,6,0,13,0,0,9,8,22.595942,1.7381493,0,0,6,0,2,4,0,0,0,0,1,2.4091668,-2.1110282,-0.67587709,0.68393445,2.1505365,-1.9816086,-0.50910819,0.85783815,2.3013735,-1.8241724,-0.49955934,0.85429859,2.4517717,9.0588284,0,0,6,13,0,9,1,0,0,7,0,6.8533711,5.3296204,3.2320509,3.8533711,4.1983771,2.7868187,1.7380339,2.4663265,0,0,0.98833001,5,0,-0.70479548,-0.42334312,0.059525121,1.8839277,-0.60200989,-0.25397316,0.29560685,2.0401752,-0.40946475,-0.1844686,0.19327514,2.1739051,1.3393781,3.2822988,1.4990185,2.2129765,2.0464721,-2.2118783,0,3.5698957,3.4277074,-0.95021844,5.719245,14,1.2188058,1.7885603,7.1111112,2.7222223,1.704142,6.1380196,2.3013518,1.4118944,1.5695269,0,0,1,0,2.7360001,-2.99282,3.5157571,0,1,6,1,1,0,0,0,0,0.45602971,-0.45602971,0.32619131,0.44754958,31.616989,19.993095,18.041691,0,0,0,0,31.384512,0,0,0,23.817272,0,0,0.80923837,0.44213223,0.19076166,0.19076166,0.55786777,0,101.03629,55.201782,23.817272,23.817272,69.651779,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,124.85356,0,0,0,124.85356,0,3,1,1,0,0,0,2.2535,0,0,18.242037,0,0,1.5507339,0,52.929554,46.107109,29.920227,3.3611,0,29.920227,19.79277,0,0,52.929554,0,46.107109,38.799999,0.7642045,4.1699252,2.0374763,6.0213828,124.85356,143.80621,0,0,0,0,93.469048,31.384512,0,146.16,84,10,42
Clc1c(Cl)cccc1O,2 3-dichlorophenol,,4.3099999,576-24-9,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4796133,-2.1323371,-0.67986202,0.67790657,2.1328123,-1.9244765,-0.45600706,0.98575568,2.3945415,-1.8101803,-0.42899746,1.0613366,2.463387,5.2128282,0,0,6,13,0,9,1,0,0,7,0,6.8533711,5.947051,3.2320509,3.8533711,4.2152143,3.1015172,1.7440169,2.4831634,0,0,1.0186599,4,0,-0.75547498,-0.41054636,0.067943342,1.8698473,-0.76164734,-0.21990958,0.32061011,2.1280081,-0.42735729,-0.1803602,0.40050068,2.1948023,1.3843307,2.5139744,0.70287174,2.77141,2.7875421,-2.6230752,0,3.6607492,3.6977012,-0.090815686,8.0004911,14,1.3558397,0.05675932,7.1111112,2.7222223,1.4693878,7.4548569,2.872211,1.5599105,2.3791022,1,1,1,0,2.7780001,-2.4915099,3.828074,0,1,6,1,1,0,0,0,0,0.34953991,-0.34953991,0.40675318,0.54081362,47.425484,9.0394926,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.5283584,0,0,0.47164157,0,137.65431,72.730812,0,0,64.923492,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,137.65431,0,0,0,137.65431,0,3,0,1,0,0,0,2.6989999,25.385227,0,0,0,0,0,7.0012131,52.929554,0,83.540718,3.81268,0,25.385227,0,12.244641,0,52.929554,0,78.297287,20.23,0.7642045,4.1699252,1.9031855,6.0367746,137.65431,156.05894,0,0,0,0,124.08739,0,13.566921,163.00299,82,11,42
Sc1ccc(C)cc1,p-Methylthiophenol,,5.8899999,106-45-6,20.554344,1,1,0,0,0,0,6,0,16,0,0,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,0,0,1,2.2646422,-2.2801077,-0.64669228,0.69969279,2.2207682,-2.1154525,-0.53807992,0.80591482,2.3982241,-1.9842478,-0.49986199,0.85431087,2.5386324,11.025656,0,0,6,16,0,8,1,0,0,10,0,5.9831276,5.651042,4.309401,4.9831276,3.7876937,2.9921875,2.3213673,3.2103434,0,0,0.77352607,5,0,-0.76115656,-0.38655007,0.080647968,1.9831991,-0.60380173,-0.26386139,0.16445385,2.1710446,-0.47880045,-0.12933153,0.19305076,2.3012509,0.58018345,2.1634507,0.69593692,2.4665034,2.4581368,-2.3452215,0,3.3187692,3.7680447,-0.74186969,6.5415115,14,1.7701994,0.80738038,6.125,2.52,1.8,5.4472318,2.1986763,1.5443084,1.4970876,0,0,1,0,2.6930001,-2.87678,3.9017854,0,1,6,1,1,0,0,0,0,0.079987779,-0.079987779,0.44585353,0.63401717,65.210037,0,0,0,0,0,0,33.825527,31.384512,0,0,0,0,0,1,0.5,0,0,0.5,0,130.42007,65.210037,0,0,65.210037,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.42007,0,0,0,130.42007,0,3,1,1,0,0,0,2.28372,0,0,0,0,3.185575,1.5507339,0,70.572739,46.107109,33.326015,3.8432,0,0,1.5507339,3.185575,0,70.572739,0,79.433128,38.799999,0.8112781,4,1.9905418,5.649457,130.42007,150.14749,0,0,0,0,99.035568,31.384512,0,124.207,62,7,36
S1c2c(Nc3c1cccc3)cccc2,phenothiazine,,4.1100001,92-84-2,31.121138,0,0,1,1,0,0,12,0,23,1,1,14,13,32.49305,1.4127413,0,0,12,0,0,9,0,1,0,0,1,1.7016906,-2.353457,-0.66118687,0.70069247,2.2839401,-2.1942885,-0.50936967,0.83546662,2.5356586,-1.9772983,-0.46831787,0.89781493,2.6723969,12.778863,0,0,12,25,0,16,0,0,0,13,0,9.3804693,8.3435469,6.6188021,7.9662552,6.932653,5.3794456,3.6547005,5.2996597,0,0,0.78881806,7,0,-0.79486316,-0.40568292,0.071630441,2.2712801,-0.89525932,-0.22763602,0.20024773,2.5020177,-0.4083201,-0.18589716,0.24192454,2.6223841,0.37993065,2.8261158,1.0921527,3.8198264,3.8198264,-4.0445399,0,7.0085702,6.0181832,0,14,14,1,0,9.2421875,3.8677685,1.76,6.9104104,2.8207364,1.2591673,1.3923177,1,1,1,0,3.3429999,-3.6092501,6.0467281,0,1,16,1,3,0,0,0,0,0.25137427,-0.25137427,0.24570931,0.66225624,134.83716,13.399102,0,0,0,0,0,0,19.760618,0,5.6825762,0,0,0,1,0.14649513,0,0,0.8535049,0,173.67946,25.443193,0,0,148.23627,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,173.67946,0,0,0,173.67946,0,4,0,3,0,0,0.14285715,3.8947999,0,18.01075,0,0,0,3.1014678,0,141.14548,0,37.733036,6.0290699,0,0,3.1014678,0,23.524246,141.14548,0,32.21954,12.03,0.64206427,5,2.5695729,7.3165565,173.67946,241.12657,0,0,0,5.6825762,167.99689,0,5.6825762,199.27699,279,21,76
BrCc1ccc(C#N)cc1,4-(bromomethyl)benzonitrile,,5.54,17201-43-3,22.230759,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,1,8,0,0,6,0,1,0,0,0,2.2200766,-2.255935,-0.64569622,0.70056176,2.2377043,-2.0673954,-0.53807992,0.79386884,2.4594851,-1.9401478,-0.46905974,0.85431087,2.5724723,8.5092421,1,0.1,6,16,0,10,2,2,0.2,9,1,7.3973413,6.9276824,4.5165076,5.3973413,4.8637033,4.0372577,2.4249206,3.4494898,0,0,0.9999333,7,0,-0.74479604,-0.38523722,0.081099689,1.9994868,-0.57998091,-0.26386139,0.26574424,2.1827035,-0.43436077,-0.21605732,0.3563779,2.3206468,2.1463051,2.4504061,2.4504061,2.9717391,2.9717391,-2.9815319,0,4.3343854,4.2998371,0,14,14,1,0,8.1000004,4,2.2857144,6.909225,3.3451443,1.8807024,2.3112354,1,0,1,0,2.4979999,-2.8029001,4.5512495,1,1,6,1,1,2,0,0,0,0.28259161,-0.28259161,0.35532883,0.67528778,31.616989,18.060703,20.299505,0,0,0,0,33.825527,43.624847,0,17.742489,0,0,0,1,0.57633245,0,0,0.42366755,0,165.17006,95.192871,0,0,69.977196,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.17006,0,0,0,165.17006,0,4,1,1,0,0,0,2.719584,0,0,0,47.661102,6.37115,0,0,70.572739,0,64.692032,4.3993001,0,31.059357,0,22.972897,0,89.310669,0,45.954094,23.790001,0.72192812,4.321928,2.4572477,6.2873545,165.17006,190.01167,17.742489,0,0,0,127.12807,20.299505,17.742489,196.047,125,11,44
O=[N+]([O-])c1c(C)c([N+](=O)[O-])ccc1,2 6-Dinitrotoluene,,4.54,606-20-2,21.728758,1,1,0,0,0,0,6,0,19,0,0,13,9,35.549362,1.8710191,0,0,7,0,0,6,0,2,4,0,0,2.6382463,-2.2125351,-0.44265559,0.55067521,2.3683484,-2.1453164,-0.35673699,0.63256311,2.4547074,-2.0126405,-0.28693965,0.69160247,2.5676348,9.0712423,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,6.7594709,4.2320509,4.8533711,6.036581,3.4215274,2.2440169,3.0605135,0,0,0.9601354,6,0,-0.69675827,-0.41832009,0.049324732,2.2014179,-0.81282771,-0.22046009,0.12671131,2.2929583,-0.49550107,-0.16425174,0.1767,2.4107578,5.7236428,3.6276281,3.6276281,2.176821,2.176821,-2.7245452,0,5.4353981,4.445611,0,14,14,1,0,11.076923,4.4814816,2.4793389,7.5857816,2.960686,1.5882212,1.7276244,6,0,1,0,2.0699999,-3.1258099,4.246376,1,1,6,1,1,2,0,0,0,1.0332152,-1.0332152,0.2805149,0.25,45.216946,39.673058,2.2085397,0,0,13.399102,0,0,0,0,0,0,67.862099,0,0.51733589,0.40307793,0.40307793,0.48266408,0.59692204,0.079586141,87.098541,67.862099,67.862099,81.2612,100.49764,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,168.35974,0,0,0,168.35974,0,3,1,1,0,0,0,1.81142,0,14.171232,0,101.87002,3.185575,0,0,52.929554,0,38.839512,4.4487801,14.171232,0,101.87002,3.185575,5.513495,52.929554,0,33.326015,91.639999,0.6193822,4.7004399,2.440851,7.1213942,168.35974,183.39809,0,0,0,0,100.49764,67.862099,0,182.13499,234,19,62
Clc1c(O)ccc(C(=O)OC)c1,Methyl 3-chloro-4-hydroxybenzoate,,4.9099998,3964-57-6,23.333551,1,1,0,0,2,0,6,0,19,1,3,12,8,32.304253,1.7002237,0,0,8,1,0,7,0,0,3,0,0,2.4306009,-2.2112889,-0.65756726,0.69060397,2.2375562,-2.2514977,-0.43406782,0.811364,2.3721685,-1.9490753,-0.40597987,0.91901767,2.5252426,10.946449,1,0.083333336,6,19,1,12,1,2,0.16666667,12,0,9.1378279,7.1296544,4.7320509,5.4307213,5.6470656,3.595084,1.9880339,2.7996597,0,0,0.93534207,7,0,-0.75720203,-0.41837752,0.065025553,2.0502315,-0.83106244,-0.20223321,0.16497093,2.1925275,-0.48251027,-0.15093811,0.28372228,2.3398921,3.485678,5.3443112,3.3568206,2.1288204,2.0909445,-2.3431263,0,4.6214747,4.5212078,-0.86950243,6.1763315,14,1.4730638,1.2140347,10.083333,4.296875,2.4930749,8.5049677,3.562947,2.0396125,2.5252292,3,1,1,0,2.1659999,-2.1389501,4.5684242,0,1,6,1,1,1,0,0,0,0.82362467,-0.82362467,0.35919639,0.35854924,47.425484,6.7282863,8.458519,35.658428,0,14.708499,0,0,29.581947,0,13.566921,0,16.070677,0,0.82125783,0.34390226,0.093326323,0.17874214,0.65609771,0.085415825,141.41959,59.219543,16.070677,30.779177,112.97922,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,172.19876,0,0,0,172.19876,0,4,0,1,0,0,0.16666667,1.8322001,25.385227,7.7454643,10.999887,0,27.047791,35.383869,3.5006065,52.929554,0,44.392071,4.4456301,34.862103,25.385227,0,11.929609,0,52.929554,7.7454643,74.532509,46.529999,0.65002245,4.5849624,2.5309045,6.8564463,172.19876,191.94902,13.566921,0,0,0,127.85267,17.212255,27.133842,186.59399,198,16,56
FC(F)(F)c1ccc(CO)cc1,p-(trifluormethyl) benzyl alcohol,,4.79,349-95-1,21.220551,1,1,0,0,1,0,6,0,19,1,2,12,11,32.304253,1.7002237,0,0,8,0,3,7,0,0,1,0,0,2.3861647,-2.3076744,-0.64677906,0.69959235,2.3661718,-2.1811264,-0.53807992,0.61485535,2.4856517,-2.0467193,-0.49986199,0.85431087,2.5848579,11.261449,1,0.083333336,6,19,0,12,2,2,0.16666667,13,0,9.1902342,6.0976148,4.5165076,5.1902347,5.5370235,3.308095,2.4249206,3.3299165,0,0,0.9740833,7,0,-0.78882897,-0.38659728,0.080471002,2.1338222,-0.77981514,-0.26386139,0.26019999,2.2801642,-0.49504849,-0.21605732,0.19305076,2.3856244,2.2090611,3.9347112,2.7051587,2.2219458,2.2219458,-2.0477974,0,3.0649378,3.8377161,0,14,14,1,0,10.083333,3.8062284,2.7777777,7.7360291,2.8422639,2.030381,1.8323197,1,1,1,0,2.3187599,-2.21245,3.9140575,0,1,6,1,1,1,0,0,0,0.71634841,-0.71634841,0.5843215,0.30037352,33.825527,2.2085397,0,0,22.058474,0,9.0455017,31.616989,0,0,35.725906,13.566921,0,0,0.69826716,0.54651123,0.091638751,0.30173281,0.4534888,0.21009406,103.37697,80.909821,13.566921,44.670898,67.138046,31.103977,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.04787,0,0,0,148.04787,0,4,0,1,0,0,0.083333336,2.7756,25.385227,0,0,0,6.37115,0,7.7595162,70.572739,0,65.806595,3.7688799,0,70.265564,7.7595162,6.37115,0,91.498993,0,0,20.23,0.65002245,4.5849624,2.5793397,6.8382902,148.04787,173.57961,0,0,0,0,134.48094,0,13.566921,176.13699,201,15,58
O=C1N(CCCCCCCC)SC=C1,"Kathon 886-MW ""b""+""impurities""",,6.3699999,55965-84-9,36.831066,0,0,1,2,1,0,0,0,33,0,1,14,10,47.700634,1.4454738,0,0,11,0,0,19,0,1,1,0,1,1.883948,-2.6983824,-0.48521975,0.42069161,2.6373622,-2.5857391,-0.39310619,0.51316035,2.7906523,-2.445786,-0.23537657,0.63230807,2.8969662,25.988934,7,0.5,0,33,2,14,8,7,0.5,31,0,10.225768,9.6846552,7.6044478,7.9413114,6.842535,6.3279033,4.3291154,4.615355,0,0,0.7837342,10,0,-0.81523347,-0.3808015,-0.015631035,2.4544439,-0.93279272,-0.27642325,0.10170825,2.5747261,-0.53179741,-0.17359,0.17934845,2.6953709,2.6041486,3.5966046,3.5966046,3.8883188,3.888361,-3.8664558,0,2.5210302,6.1603332,0.000121488,14,10.915414,1.0012175,7.24E-05,12.071428,7.3125,4.8888888,11.456703,6.9104104,4.6049361,5.6550374,2,0,1,0,3.6029999,-4.2874098,6.2838464,0,1,5,1,1,7,0,0,0,0.53898704,-0.53898704,0.49557891,0.4943116,124.25941,33.593052,20.299505,0,0,12.949531,0,68.570374,0,0,0,0,13.566921,0,0.88371092,0.16191584,0.059498336,0.11628908,0.83808416,0.056790747,201.5054,36.920349,13.566921,26.516451,191.1015,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,228.02185,0,0,0,228.02185,0,5,0,1,0,0,0.71428573,3.3510001,0,6.7773442,23.862217,18.439579,0,0,0,33.651527,113.21043,65.30703,6.1820998,23.862217,1.5185606,0,0,0,146.86195,23.698362,65.30703,20.309999,0.59167278,4.8073549,3.181607,7.2323475,228.02185,247.77916,13.566921,0,0,0,178.15198,36.302959,13.566921,213.345,390,13,60
Clc1c2c(ncc1)cc(Cl)cc2,4 7-dichloroquinoline,,4.79,86-98-6,24.633965,0,0,1,1,1,0,10,0,17,0,1,12,11,27.347902,1.6087002,0,0,9,2,0,5,0,1,0,0,0,2.0273294,-2.1512308,-0.64427722,0.65664524,2.1498141,-1.965694,-0.4509927,0.88751799,2.3678496,-1.8075469,-0.39388689,0.92754191,2.5021877,7.6260352,0,0,11,18,0,13,1,0,0,7,0,8.552042,7.6017518,4.8867512,5.8449349,5.7708569,4.2257414,2.6100423,3.7079082,0,0,0.9236384,6,0,-0.7358101,-0.40836021,0.057481442,2.0863571,-0.70589924,-0.23856674,0.3462196,2.2995532,-0.39321157,-0.16479775,0.36700499,2.4310768,2.6526163,1.8146996,1.8146996,3.0096555,3.6256187,-3.7878566,0,5.7626681,4.9854264,0.82823026,14,6.3167958,1.5819864,1.050204,8.5917158,3.3950617,1.7013233,7.6525798,2.9894171,1.4845629,1.906396,1,0,1,0,3.3269999,-3.4419999,5.1321406,0,1,11,1,2,0,0,0,0,0.4080945,-0.4080945,0.24429393,0.59730268,65.44252,36.038551,0,0,0,0,0,0,59.163895,0,0,5.6825762,0,0,0.96583503,0.38987213,0.034164973,0.034164973,0.61012787,0,160.64496,64.846474,5.6825762,5.6825762,101.48107,0,0.5,1,0,0,0,0,1,0,0,0,1,0,166.32755,0,0,0,166.32755,0,3,0,2,0,0,0.75,3.5416,0,16.78553,0,0,0,0,7.0012131,92.504196,0,78.297287,5.1763,0,16.78553,0,7.0012131,4.7171016,87.787094,0,78.297287,12.89,0.68129086,4.7004399,2.3426573,6.8760843,166.32755,208.96922,5.6825762,0,0,0,160.64496,0,5.6825762,198.052,181,17,62
N(C)(C)c1ccccc1,N N-dimethylaniline,,3.95,121-69-7,22.514723,1,1,0,0,0,0,6,0,20,0,0,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2770474,-2.4718196,-0.55107063,0.5502156,2.3432906,-2.537128,-0.4787581,0.66214591,2.3940883,-2.1456914,-0.36049008,0.73977613,2.6703687,14.005277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.8339648,5.3867512,6.112884,4.3045306,3.0287175,1.9106836,2.8164966,0,0,0.67471814,5,0,-0.84297073,-0.36412174,0.012343219,2.1113768,-0.98070431,-0.24582118,0.12462872,2.2397141,-0.47989365,-0.17365628,0.15653023,2.4156322,1.1160526,2.2667091,2.2667091,1.9946072,1.9946072,-1.8869675,0,3.3094177,3.9018817,0,14,14,1,0,7.1111112,3.2396693,2,4.9395695,2.1326251,1.24856,1.1704721,1,0,1,0,1.821,-1.31229,3.9614789,0,1,6,1,1,1,0,0,0,0.24936759,-0.24936759,0.37772453,1,85.742027,67.79892,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,153.54094,0,0,0,153.54094,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.54094,0,0,0,153.54094,0,3,0,1,0,0,1,1.7526,3.1243138,0,0,0,0,65.794373,0,88.215919,0,2.7567475,4.0769,0,0,3.1243138,0,2.7567475,88.215919,0,65.794373,3.24,0.7642045,4.1699252,2.1498685,6.0047355,153.54094,163.17183,0,0,0,0,153.54094,0,0,121.183,88,9,40
Fc1ccc(F)cc1,1 4-difluorobenzene,,2.99,540-36-3,14.341172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,0,2,4,0,0,0,0,0,2.2646422,-2.0936379,-0.6710698,0.65665293,2.125597,-1.9836304,-0.4823359,0.84693539,2.2376473,-1.8199475,-0.49932221,0.85428911,2.4009123,6.7788281,0,0,6,12,0,8,1,0,0,6,0,5.9831276,4.06533,3.309401,3.9831276,3.7876937,2.1993318,1.8213673,2.6329932,0,0,0.89226651,5,0,-0.69334441,-0.40726897,0.03064502,1.8413632,-0.59826648,-0.23992226,0.26778713,1.966637,-0.40869012,-0.21570446,0.19324856,2.1040487,0.78229618,2.4160879,2.4160879,1.9695379,1.9695379,-1.7408197,0,3.3392766,2.7455182,0,14,14,1,0,6.125,2.52,1.8,4.1325383,1.5886868,1.0680068,0.82066369,0,0,1,0,2.2119999,-1.97484,2.8033879,0,1,6,1,1,0,0,0,0,0.40833992,-0.40833992,0.34355548,0.5,63.233978,0,18.041691,0,0,0,0,0,0,0,0,23.817272,0,0,0.77336943,0.22663055,0.22663055,0.22663055,0.77336943,0,81.275673,23.817272,23.817272,23.817272,81.275673,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,105.09294,0,0,0,105.09294,0,3,0,1,0,0,1,1.9648,0,0,18.242037,0,0,0,0,70.572739,0,29.920227,2.6357999,0,29.920227,18.242037,0,0,70.572739,0,0,0,0.8112781,4,1.9905418,5.649457,105.09294,123.35104,0,0,0,0,105.09294,0,0,114.09399,62,7,36
O(C)c1c2c(OC(=O)C=3C(=O)OCCC2=3)c2c(OC3OCCC23)c1,Aflatoxin-G2,,3.6500001,7241-98-7,44.869102,0,0,2,2,5,0,6,0,38,0,5,24,14,56.979923,1.4994717,0,0,17,0,0,14,0,0,7,0,0,1.5013595,-2.4894419,-0.566719,0.50951558,2.7296054,-2.4871328,-0.50130421,0.61045164,2.7634008,-2.2452648,-0.32361627,0.74012476,2.9573479,26.800898,1,0.035714287,6,42,3,28,1,1,0.035714287,33,0,16.421921,12.918216,10.060478,10.886387,11.685872,7.8470325,4.9611602,5.9663267,2,2,0.902192,9,0,-0.79608274,-0.45662248,-0.040632017,2.7502284,-0.91247118,-0.39076412,0.10068977,2.8394985,-0.52218497,-0.20683466,0.17439158,3.007143,7.3090796,7.357523,7.357523,2.0539427,2.0539427,-3.9378042,0,6.9553103,8.2208252,0,14,14,1,0,16.193878,6.0205517,2.3333333,13.012424,4.7887249,1.8423538,2.5963717,7,0,1,0,1.5599999,-3.76228,7.9533939,0,1,24,1,5,1,1,0,0,2.0561242,-2.0561242,0.14829755,0.16049752,36.034069,34.934074,32.725533,57.716904,14.708499,0,29.416998,2.2085397,0,0,0,0,32.141354,7.5112681,0.66136193,0.16920626,0.16027917,0.33863807,0.83079374,0.1783589,163.61913,41.86116,39.652622,83.778122,205.53607,44.125496,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,247.39723,0,0,0,247.39723,0,5,0,5,0,0,0.125,1.5371,32.999664,15.490929,78.25071,41.852516,6.37115,38.569443,4.4107962,20.82876,37.736813,15.730285,7.8850999,69.724205,32.999664,0,38.224308,3.185575,55.379993,57.343445,35.383869,80.290001,0.46012789,5.8073549,2.9623196,8.9246864,247.39723,350.45755,34.645111,0,0,0,163.61913,49.133011,34.645111,330.29199,1124,47,142
O=Cc1cc(O)c(O)cc1,3 4-dihydroxybenzaldehyde,,3.5999999,139-85-5,18.726757,1,1,0,0,3,0,6,0,16,2,5,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.3826747,-2.1777067,-0.75963342,0.80484396,2.1840558,-2.0454845,-0.69257063,0.81937701,2.3958225,-1.8682212,-0.59193075,0.95737457,2.4933147,7.517242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.736382,2.7096248,2.0267091,2.8745749,0,0,0.8750453,6,0,-0.75874186,-0.48224902,0.19025342,1.9908538,-0.77423584,-0.31630397,0.16563287,2.1662507,-0.43235585,-0.25188375,0.29077804,2.2802751,3.2872686,6.4484296,2.3816187,0.98130363,0.82657039,-1.1636505,0,4.3449664,3.6250694,-0.47080481,7.0508504,14,2.1978686,0.37937099,8.1000004,3.4082839,1.9911112,5.5951948,2.2441437,1.2599444,1.2556422,3,2,1,0,1.252,-0.66709,3.5808024,0,1,6,1,1,1,0,0,0,0.65869504,-0.65869504,0.3555806,0.42985567,49.634022,0,0,16.917038,22.058474,0,0,0,0,0,27.133842,0,13.566921,0,0.72449684,0.31475267,0.10491756,0.27550316,0.6852473,0.1705856,93.684906,40.700764,13.566921,35.625397,88.609535,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,129.3103,0,0,0,129.3103,0,3,1,1,0,0,0,0.91030002,50.770454,0,20.14522,0,27.047791,0,0,52.929554,0,10.486856,3.5159099,23.862217,50.770454,0,13.672431,0,52.929554,0,20.14522,57.529999,0.72192812,4.321928,2.2783151,6.3199601,129.3103,150.9339,13.566921,0,0,0,66.551064,22.058474,40.700764,138.12199,117,12,46
N(Cc1ccccc1)c1ccccc1,N-phenylbenzylanmine,,4.9200001,103-32-2,32.648308,0,0,1,1,0,0,12,0,27,1,1,14,13,32.170528,1.1915011,0,0,13,0,0,13,0,1,0,0,0,1.6127447,-2.4134336,-0.64724898,0.69833857,2.3231454,-2.3247063,-0.53807992,0.80591482,2.4699929,-2.0837398,-0.49986199,0.85431087,2.6515667,14.871691,3,0.2,12,28,0,15,2,3,0.2,16,0,9.6399822,7.9806094,7.4806094,8.9328747,6.9494896,4.7784739,4.1749206,6.0412416,0,0,0.69373786,9,0,-0.82200676,-0.3872399,0.079868369,2.2561648,-0.91139847,-0.26386139,0.16445385,2.4228704,-0.46502462,-0.21605732,0.19305076,2.5655141,1.0455798,3.8187487,2.5588236,3.2179248,3.2179248,-3.2392941,0,6.3741574,5.9059925,0,14,14,1,0,10.515555,5.7777777,3.5918367,6.9264369,3.6687641,2.2170835,1.8151045,1,1,1,0,3.3410001,-2.94924,6.0119371,0,1,12,1,2,3,0,0,0,0.19876091,-0.19876091,0.60589403,0.94623971,79.042473,6.6995511,20.299505,0,0,0,0,81.251015,0,0,5.6825762,0,0,0,1,0.45049119,0,0,0.54950881,0,192.97511,86.933586,0,0,106.04153,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,192.97511,0,0,0,192.97511,0,5,0,2,0,0,1,3.5651,0,18.01075,0,0,3.185575,0,0,176.43184,0,21.196325,6.0415702,0,0,0,3.185575,20.767498,194.87141,0,0,12.03,0.61744827,4.9068904,2.948199,7.2638764,192.97511,245.26553,0,0,0,5.6825762,187.29254,0,5.6825762,183.254,343,15,66
c12c3c(ccc1cccc2)cccc3,phenanthrene,,6.0500002,1985/1/8,31.30793,0,0,1,1,0,0,14,0,24,0,0,14,14,23.51685,0.97986877,0,0,14,0,0,10,0,0,0,0,0,1.7648311,-2.2403853,-0.62526417,0.67309242,2.1851611,-2.0110941,-0.50389963,0.79498732,2.4222465,-1.8715843,-0.4652997,0.85138309,2.5662253,10.93207,0,0,16,26,0,16,0,0,0,10,0,9.3804693,7.7735028,7.7735028,9.3804693,6.9494896,4.8153839,4.8153839,6.9494896,0,0,0.69086623,7,0,-0.75244856,-0.39882728,0.0779806,2.336617,-0.54421735,-0.25312641,0.165369,2.5575745,-0.40102482,-0.20220131,0.20134853,2.6916597,0,2.6120095,2.6120095,4.0384159,4.0384159,-5.2815685,0,7.5409203,5.845448,0,14,14,1,0,9.2421875,3.8677685,1.648283,5.9469042,2.3938229,0.98995364,1.0168453,0,0,1,0,4.348,-5.1406398,5.9356065,1,1,16,1,3,0,0,0,0,0,0,0,0,166.9191,0,0,0,0,0,0,166.9191,0,0,0,0,0,0,1,0,0,0,1,0,166.9191,0,0,0,166.9191,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,166.9191,0,0,0,166.9191,0,4,0,3,0,0,1,3.993,0,0,0,0,0,0,0,186.72369,0,0,6.1454,0,0,0,0,10.291858,176.43184,0,0,0,0.64206427,5,2.4920335,7.3316159,166.9191,243.39587,0,0,0,0,166.9191,0,0,178.23399,271,22,76
O=C1c2c3c(ccc2)cccc3C=C1,perinaphthenone,,5.3800001,548-39-0,29.016344,0,0,1,1,1,0,10,0,22,0,1,14,12,26.00178,1.1818991,0,0,13,0,0,8,0,0,1,0,0,1.8680356,-2.2785556,-0.57534671,0.63559288,2.2775145,-2.1509066,-0.46968737,0.73813826,2.4344268,-1.9217867,-0.43742549,0.78281736,2.6375787,9.7036562,0,0,11,24,2,16,0,0,0,11,0,9.5436058,7.5270505,7.1188021,8.5436058,6.8601732,4.6028419,4.3987174,6.2828231,0,0,0.74215472,6,0,-0.74389446,-0.42426714,0.070934348,2.3330553,-0.77408218,-0.25386781,0.15313588,2.4988377,-0.39878872,-0.20233884,0.18623985,2.6752996,1.7638472,3.3321748,3.3321748,3.3333421,3.3333421,-3.6284478,0,7.3760591,5.5490236,0,14,14,1,0,9.2421875,3.5387523,1.4545455,5.8850355,2.1652369,0.86296707,0.91017836,1,0,1,0,3.3150001,-4.1958899,5.5714731,0,1,15,1,3,0,0,0,0,0.28657159,-0.28657159,0.68270981,1,135.30211,0,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.91376638,0.086233594,0.086233594,0.086233594,0.91376638,0,143.76064,13.566921,13.566921,13.566921,143.76064,0,0.5,1,0,0,0,0,1,0,0,0,1,0,157.32756,0,0,0,157.32756,0,3,1,3,0,0,0,3.0493,0,5.6876111,0,0,30.233366,0,0,128.64822,17.643185,0,5.7312498,23.862217,0,0,6.37115,5.1459289,123.50229,23.330795,0,17.07,0.64206427,5,2.3136299,7.3553762,157.32756,231.94893,13.566921,0,0,0,135.30211,8.458519,13.566921,180.20599,257,24,78
Fc1ccc(NC)cc1,4-fluoro-N-methylaniline,,4.23,459-59-6,19.311344,1,1,0,0,0,0,6,0,17,1,1,9,8,25.835384,1.5197284,0,0,7,0,1,8,0,1,0,0,0,2.2327912,-2.3472943,-0.61689401,0.64610189,2.2382443,-2.3910995,-0.47346723,0.78533328,2.344753,-2.0180507,-0.46111456,0.80415416,2.5685177,10.608656,1,0.11111111,6,17,0,9,1,1,0.11111111,11,0,6.6902347,5.1873655,4.309401,4.9831276,4.3256984,2.7603495,1.8213673,2.6329932,0,0,0.79009002,6,0,-0.83108687,-0.39846006,0.056835465,2.0050411,-0.98133111,-0.23596525,0.20901883,2.1459739,-0.47157842,-0.2032129,0.181126,2.301728,1.4747219,3.4874039,2.262567,1.6066697,1.6066697,-1.6245153,0,3.436064,3.5046656,0,14,14,1,0,7.1111112,3.2396693,2,4.8219891,2.0739062,1.2094659,1.1111504,1,1,1,0,1.706,-1.47632,3.5763457,1,1,6,1,1,1,0,0,0,0.3954871,-0.3954871,0.35452265,0.51625192,63.233978,6.6995511,42.920307,0,0,0,0,0,0,0,5.6825762,11.908636,0,0,0.90870762,0.13485534,0.091292351,0.091292351,0.86514467,0,118.53642,17.591211,11.908636,11.908636,112.85384,0,0.5,1,0,0,0,0,1,0,0,0,1,0,130.44505,0,0,0,130.44505,0,3,0,1,0,0,1,1.8674001,0,18.01075,9.1210184,0,0,32.897186,0,70.572739,0,17.716862,3.5946701,0,14.960114,9.1210184,0,20.767498,70.572739,0,32.897186,12.03,0.7642045,4.1699252,2.2501361,5.9860415,130.44505,148.18817,0,0,0,5.6825762,124.76247,0,5.6825762,125.146,90,9,40
Fc1ccccc1,fluorobenzene,,2.77,462-06-6,14.450965,1,1,0,0,0,0,6,0,12,0,0,7,7,15.900134,1.3250113,0,0,6,0,1,5,0,0,0,0,0,2.2149367,-2.1214211,-0.66272169,0.67985994,2.0985622,-1.9701098,-0.51478982,0.82995707,2.2485852,-1.8189071,-0.49959314,0.85429996,2.4020796,6.669035,0,0,6,12,0,7,1,0,0,6,0,5.112884,3.7647159,3.3867514,4.112884,3.3938468,2.0996659,1.9106836,2.8164966,0,0,0.77661264,4,0,-0.74031538,-0.40441942,0.069934651,1.8195505,-0.59031326,-0.25486165,0.20821267,1.9707303,-0.4076533,-0.21588273,0.19315052,2.1050684,0.40312901,1.9070313,1.9070313,1.8923841,1.8923841,-1.6251794,0,3.2036994,2.6871495,0,14,14,1,0,5.1428571,2.34375,1.5,3.3493843,1.3963716,0.80587226,0.66814071,0,0,1,0,2.059,-1.67986,2.794544,0,1,6,1,1,0,0,0,0,0.20417184,-0.20417184,0.68640119,1,79.042473,0,9.0208454,0,0,0,0,0,0,0,0,11.908636,0,0,0.88088024,0.11911976,0.11911976,0.11911976,0.88088024,0,88.063316,11.908636,11.908636,11.908636,88.063316,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,99.971954,0,0,0,99.971954,0,3,0,1,0,0,1,1.8257,0,0,9.1210184,0,0,0,0,88.215919,0,14.960114,2.6400001,0,14.960114,9.1210184,0,0,88.215919,0,0,0,0.86312056,3.8073549,1.7608353,5.2548308,99.971954,117.25793,0,0,0,0,99.971954,0,0,96.103996,42,5,30
[O-][n+]1ccccc1,pyridine-N-oxide,,1.49,694-59-7,14.035965,1,1,0,0,1,0,6,0,12,0,1,7,5,19.800268,1.6500224,0,0,5,0,0,5,0,1,1,0,0,2.2149367,-2.1212761,-0.64265352,0.66944629,2.1289079,-2.3482466,-0.58043742,0.73137391,2.1651793,-1.8620179,-0.49174696,0.86286741,2.3694,7.0840349,0,0,6,12,0,7,0,0,0,6,0,5.112884,3.7422132,2.8867514,3.5355339,3.3938468,2.0323052,1.3333334,2,0,0,0.79321063,4,0,-0.90097207,-0.37030339,0.090442099,1.845251,-1.4380145,-0.28531188,0.14719048,1.873697,-0.52771342,-0.21614563,0.22005102,2.0774436,2.0512981,3.1000066,3.1000066,1.0497673,1.0497673,-1.1964991,0,3.3008056,2.7176654,0,14,14,1,0,5.1428571,2.34375,1.5,3.3841679,1.4141724,0.81847239,0.68368524,2,0,1,0,0.89099997,-0.46002999,2.7559807,0,1,6,1,1,0,0,0,0,0.75019008,-0.75019008,0.38973156,0.73183763,15.808495,31.616989,0,0,0,40.59901,0,0,0,0,0,0,0,16.965525,0.45171422,0.16159178,0.16159178,0.54828578,0.83840823,0.38669401,47.425484,16.965525,16.965525,57.564537,88.024498,40.59901,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,104.99002,0,0,0,104.99002,0,3,0,1,0,0,1,0.31999999,4.0465865,0,0,26.836138,0,0,0,87.358269,0,0,2.5402,4.0465865,0,26.836138,0,0,87.358269,0,0,25.459999,0.86312056,3.8073549,1.7608353,5.2548308,104.99002,113.53983,16.965525,0,0,0,88.024498,0,16.965525,95.100998,42,5,30
BrCCCCCOC(=O)C,5-Bromopentylacetate,,3.8299999,15848-22-3,25.642309,1,0,0,1,1,0,0,0,23,0,1,10,7,34.284725,1.4906402,0,1,7,0,0,13,0,0,2,0,0,2.7821934,-2.6117599,-0.16957474,0.050450005,2.5793788,-2.537194,-0.018811064,0.41584226,2.683517,-2.3686962,0.066781051,0.43557355,2.8289976,18.37569,5,0.55555558,0,22,1,9,6,6,0.66666669,21,0,7.8199911,7.8159914,5.0355339,5.112884,4.7700558,4.5856538,2.5,2.5773504,0,0,1.0459632,8,0,-0.78297687,-0.31682083,-0.10955,2.1951642,-0.84530908,-0.18858202,0.083211087,2.2833719,-0.52745801,-0.10530481,0.15428849,2.4249299,2.7425244,4.2381082,4.2381082,1.9907348,1.9907348,-1.8956207,0,0.95507669,4.269125,0,14,14,1,0,10,7.1111112,9.1428576,11.625581,8.4144907,10.974957,9.7823343,2,0,1,0,2.2709999,-1.70491,4.5264249,1,1,0,1,0,5,0,0,0,0.64635909,-0.64635909,0.42142296,0.466225,47.425484,15.852162,29.408449,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.83727515,0.3156012,0.08496324,0.16272485,0.68439877,0.077761613,158.36942,59.695526,16.070677,30.779177,129.45306,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,189.14859,0,0,0,189.14859,0,4,1,0,0,0,0.69999999,2.1147001,0,7.7454643,34.862103,39.664192,0,0,0,0,56.605217,79.280106,4.4278002,34.862103,0,0,0,0,56.605217,47.409657,79.280106,26.299999,0.68007702,4.1699252,2.8566434,6.2384267,189.14859,187.36702,13.566921,0,0,0,158.36942,17.212255,13.566921,209.08299,158,7,36
Fc1ccc(N)cc1,4-fluoroaniline,,3.1800001,371-40-4,16.217758,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,0,1,6,0,1,0,0,0,2.2646422,-2.2038655,-0.62113768,0.64753628,2.1442182,-2.3261104,-0.47433814,0.79516119,2.2933791,-1.8673102,-0.46279791,0.80803984,2.4725704,7.102242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,4.2647157,3.309401,3.9831276,3.7876937,2.2990246,1.8213673,2.6329932,0,0,0.82660556,5,0,-0.81264204,-0.40264884,0.056825303,1.9051183,-1.3342532,-0.23605846,0.23501344,2.0548241,-0.40628842,-0.20342438,0.18180604,2.2027173,1.4139558,4.0617552,1.3810546,1.1981661,1.1981661,-1.2876723,0,3.436024,3.0502746,0,14,14,1,0,6.125,2.52,1.8,3.920979,1.4925125,0.99427557,0.73151374,1,2,1,0,1.387,-1.40074,3.0772784,1,1,6,1,1,0,0,0,0,0.30456719,-0.30456719,0.46035945,0.67036426,63.233978,6.6995511,9.0208454,0,0,0,0,0,0,17.742489,0,11.908636,0,0,0.89034963,0.27301678,0.10965039,0.10965039,0.72698319,0,96.696861,29.651125,11.908636,11.908636,78.954376,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,108.6055,0,0,0,108.6055,0,3,0,1,0,0,1,1.4079,32.897186,0,9.1210184,0,0,0,0,70.572739,0,17.716862,3.0812399,0,14.960114,9.1210184,0,2.7567475,103.46992,0,0,26.02,0.8112781,4,1.9905418,5.649457,108.6055,127.11141,0,0,0,17.742489,90.863014,0,17.742489,111.119,62,7,36
OCCN1CN(CCO)CN(CCO)C1,Grotan,,3.8800001,4719/4/4,35.548653,0,0,1,2,6,0,0,0,36,3,9,15,6,55.839535,1.5510982,0,0,9,0,0,21,0,3,3,0,0,2.3999219,-2.7953455,-0.31384927,0.29745102,2.6827788,-2.9319234,-0.34707585,0.27648237,2.5470212,-2.5125999,-0.13043198,0.38373291,2.953424,28.897346,6,0.40000001,0,36,0,15,3,6,0.40000001,36,0,11.096012,9.0472422,6.3639612,6.3639612,7.2955551,5.294733,1.5,1.5,0,0,0.85085368,8,0,-0.83775359,-0.363116,0.004137086,2.6279991,-0.97782493,-0.42440701,-0.025030581,2.5294583,-0.52162677,-0.16695124,0.050089203,2.855082,10.294167,8.3922005,4.8771181,-2.7070203,-1.7442597,0.35141605,0,0,5.6255555,0.89421356,14,6.072989,1.4015996,1.3391844,13.066667,7.3024693,4.5714288,13.066667,7.3024693,4.5714288,6.3612618,6,3,1,0,-2.1830001,2.0580699,5.6268792,0,1,6,1,1,8,0,0,0,1.3834211,-1.3834211,0.14414448,0.17512816,0,0,60.898518,140.54698,0,0,0,0,0,0,0,40.700764,0,0,0.83191663,0.16808338,0.16808338,0.16808338,0.83191663,0,201.4455,40.700764,40.700764,40.700764,201.4455,0,0.375,0.60000002,0,0,0,0,1,0,0,0,1,0,242.14626,0,0,0,242.14626,0,5,1,1,0,0,1,-2.2446001,76.155678,9.372942,0,172.12976,0,0,0,0,0,0,5.59764,0,85.528618,0,0,0,0,172.12976,0,70.410004,0.56650949,4.9068904,2.8507514,7.5156412,242.14626,232.84497,0,0,0,0,127.07394,74.371552,40.700764,219.28499,390,18,66
Clc1c(O)c(Cl)ccc1,2 6-dichlorophenol,,4.04,87-65-0,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4796133,-2.1305447,-0.6763916,0.67404908,2.1337779,-1.9207615,-0.3921794,1.007872,2.3977361,-1.8075501,-0.36209092,1.0203836,2.4634929,5.2128282,0,0,6,13,0,9,1,0,0,7,0,6.8533711,5.947051,3.2320509,3.8533711,4.2152143,3.1015172,1.7440169,2.4831634,0,0,1.0186599,4,0,-0.74779415,-0.40939578,0.058614422,1.8703392,-0.76166922,-0.1994592,0.40403664,2.1292737,-0.4253934,-0.16649857,0.40666747,2.195107,1.3925663,2.5654395,0.70949817,2.7417123,2.77214,-2.6187913,0,3.6637304,3.6981015,-0.16157568,7.7150879,14,1.5562413,0.10506268,7.1111112,2.7222223,1.4693878,7.4548569,2.872211,1.5599105,2.3791022,1,1,1,0,2.7780001,-2.4915099,3.828074,0,1,6,1,1,0,0,0,0,0.34829965,-0.34829965,0.43583491,0.54025882,47.425484,9.0394926,0,8.458519,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.5283584,0,0,0.47164157,0,137.65431,72.730812,0,0,64.923492,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,137.65431,0,0,0,137.65431,0,3,0,1,0,0,0,2.6989999,25.385227,0,0,0,0,0,7.0012131,52.929554,0,83.540718,3.81268,0,25.385227,0,12.244641,0,52.929554,0,78.297287,20.23,0.7642045,4.1699252,1.9031855,6.0367746,137.65431,156.05894,0,0,0,0,124.08739,0,13.566921,163.00299,82,11,42
O=[N+]([O-])c1c(C)c(N)ccc1,2-methyl-3-nitroaniline,,4.71,603-83-8,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.5577297,-2.2855322,-0.45838243,0.54369456,2.3210752,-2.3475718,-0.35739928,0.64077204,2.445076,-2.0151255,-0.30147877,0.6909309,2.5863869,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1258979,3.1214473,2.2440169,3.0605135,0,0,0.86592633,5,0,-0.80917323,-0.41832185,0.040552206,2.1542413,-1.3344628,-0.22050266,0.12843975,2.2787254,-0.49137095,-0.16593562,0.1767,2.4147348,3.8717954,4.9230866,2.0295391,1.3804872,1.3804872,-1.879847,0,4.4952602,4.1290145,0,14,14,1,0,9.090909,3.5999999,1.9753087,6.0879374,2.3011472,1.2103701,1.2735672,4,2,1,0,1.4630001,-2.0564599,4.0260501,1,1,6,1,1,1,0,0,0,0.61713398,-0.61713398,0.46170846,0.41855675,61.02544,28.744619,0,0,0,6.6995511,0,0,0,17.742489,0,0,33.931049,0,0.72573417,0.34880814,0.22904231,0.2742658,0.65119183,0.045223497,107.51255,51.673538,33.931049,40.6306,96.469612,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.2090006,6.6298118,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,146,15,52
Clc1c(Cl)cc(N)c(Cl)c1,2 4 5-trichloroaniline,,4.7399998,636-30-6,20.867172,0,0,1,1,0,0,6,0,14,1,1,10,9,25.038307,1.7884505,0,0,6,3,0,4,0,1,0,0,0,2.5164964,-2.1870065,-0.64088202,0.62741065,2.160984,-2.3169506,-0.28178671,1.0118471,2.3963788,-1.8321142,-0.28141519,1.0223532,2.5160081,4.9728279,0,0,6,14,0,10,1,0,0,8,0,7.7236147,7.1337309,3.1547005,3.7236147,4.6090608,3.6442158,1.6547005,2.2996597,0,0,1.0826681,5,0,-0.80575007,-0.39844117,0.02708286,1.9172686,-1.3341863,-0.096486807,0.446771,2.1705847,-0.40509173,-0.10846441,0.45860815,2.2676356,1.9371182,2.9132586,0.4964411,3.1300514,3.1300514,-3.165432,0,3.8962884,4.2857866,0,14,14,1,0,8.1000004,2.9387755,1.75,9.2396278,3.404613,2.0530882,3.1457357,1,2,1,0,3.0799999,-3.30863,4.3885794,1,1,6,1,1,0,0,0,0,0.34327912,-0.34327912,0.23725367,0.28982237,31.616989,20.258791,0,0,0,0,0,0,106.48833,0,0,0,0,0,1,0.67242718,0,0,0.32757282,0,158.36411,106.48833,0,0,51.875778,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,158.36411,0,0,0,158.36411,0,3,0,1,0,0,0,3.2290001,32.897186,0,0,0,0,0,10.50182,35.286369,0,120.20268,4.5884399,0,0,0,10.50182,2.7567475,68.183556,0,117.44593,26.02,0.72192812,4.321928,2.1110144,6.3436699,158.36411,177.73868,0,0,0,17.742489,140.62163,0,17.742489,196.46399,111,13,48
O=C(OCC)c1c(C(=O)OCC)cccc1,diethylphthalate,,3.29,84-66-2,33.663101,1,0,0,1,2,0,6,0,30,0,2,16,10,42.884197,1.4294733,0,0,12,0,0,14,0,0,4,0,0,2.5721185,-2.3818462,-0.39726457,0.38543344,2.385963,-2.4040821,-0.28023714,0.48892224,2.384691,-2.1516976,-0.21267556,0.57178336,2.6301999,21.052898,4,0.25,6,30,2,16,2,6,0.375,22,0,11.966255,9.3566074,7.7236147,8.552042,7.7019072,5.1354108,3.7415638,4.73071,0,0,0.8072812,9,0,-0.76215219,-0.38032964,-0.038814873,2.2749031,-0.83540833,-0.22650598,0.062131111,2.3107564,-0.51441133,-0.15709364,0.10998449,2.5366907,4.7388344,6.0217028,6.0217028,2.4997606,2.4997606,-2.9250913,0,5.3683438,6.0446739,0,14,14,1,0,14.0625,7.3499999,4.0767999,10.59404,5.4229527,2.9610438,3.5906863,4,0,1,0,2.4679999,-2.8027599,6.072535,0,1,6,1,1,4,0,0,0,1.1144032,-1.1144032,0.26553053,0.26744553,122.05088,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.73482603,0.13845482,0.13845482,0.26517397,0.86154521,0.12671916,170.5849,32.141354,32.141354,61.558353,200.00191,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,232.14326,0,0,0,232.14326,0,5,0,1,0,0,0.75,2.04,0,15.490929,21.999775,41.852516,54.095581,0,0,70.572739,0,66.652031,5.8354998,69.724205,0,0,6.37115,0,70.572739,57.343445,66.652031,52.599998,0.54356444,5,2.8536971,7.7161732,232.14326,257.81351,27.133842,0,0,0,170.5849,34.424511,27.133842,222.23999,446,22,72
Clc1c([N+](=O)[O-])cccc1,2-Chloronitrobenzene,,4.2600002,88-73-3,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.4522195,-2.1031029,-0.60481608,0.65881354,2.2084432,-1.9863944,-0.43314385,0.83359182,2.3571072,-1.8426925,-0.40775406,0.87122351,2.4600737,6.0488281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,5.7070045,3.309401,3.9831276,4.7152143,2.9830523,1.8273503,2.6498299,0,0,0.97833025,5,0,-0.72729105,-0.40743077,0.067395061,1.9584438,-0.80910748,-0.20551962,0.24916583,2.1181393,-0.4909029,-0.16936012,0.29605061,2.2222588,3.1030519,1.8932655,1.8932655,2.6832933,2.6832933,-2.7451189,0,4.4861097,3.7460947,0,14,14,1,0,8.1000004,3.4082839,1.9911112,6.4872184,2.6544197,1.5154071,1.72198,3,0,1,0,2.431,-2.9094,3.7795749,1,1,6,1,1,1,0,0,0,0.59239274,-0.59239274,0.50352919,0.43598676,47.425484,19.836529,4.5197463,0,0,6.6995511,0,0,29.581947,0,0,0,33.931049,0,0.71385753,0.44729257,0.23896062,0.28614247,0.55270743,0.04718183,101.36371,63.512997,33.931049,40.6306,78.481308,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.99431,0,0,0,141.99431,0,3,1,1,0,0,0,2.2481999,0,7.0856161,0,50.935009,0,0,3.5006065,70.572739,0,41.905392,3.8106401,7.0856161,0,50.935009,3.5006065,2.7567475,70.572739,0,39.148643,45.82,0.72192812,4.321928,2.1508632,6.3392239,141.99431,156.92451,0,0,0,0,108.06326,33.931049,0,157.556,114,12,46
Clc1c(O)c(Cl)cc(C(=O)OC)c1,3 5-Dichloro-4-hydroxybenzoic acid methyl ester,,4.8699999,3337-59-5,24.846758,1,1,0,0,2,0,6,0,19,1,3,13,9,34.445961,1.8129452,0,0,8,2,0,6,0,0,3,0,0,2.5599422,-2.2054665,-0.67380148,0.67625982,2.2445993,-2.2504354,-0.33550924,0.97890598,2.4036849,-1.9469084,-0.32925081,1.0203836,2.5353985,10.273242,1,0.07692308,6,19,1,13,1,2,0.15384616,12,0,10.008072,8.1861973,4.6547008,5.3009648,6.0577493,4.0786972,1.9047005,2.6329932,0,0,1.0196115,7,0,-0.74990296,-0.41837817,0.040978055,2.058727,-0.83104944,-0.19550893,0.33514699,2.226001,-0.48249361,-0.12904975,0.40666747,2.357486,3.7342312,4.9395738,2.9262676,2.726439,2.8339291,-3.0638402,0,4.8244467,4.9530864,-0.92173147,5.9289827,14,1.3159385,1.5188156,11.076923,4.4814816,2.4793389,10.629155,4.2845278,2.3630185,3.5031466,3,1,1,0,2.793,-2.87324,5.0204334,0,1,6,1,1,1,0,0,0,0.90276498,-0.90276498,0.3277373,0.32711697,31.616989,11.248033,0,44.116947,0,14.708499,0,0,59.163895,0,13.566921,0,16.070677,0,0.83842272,0.46616924,0.084364071,0.1615773,0.53383076,0.077213228,159.71278,88.801491,16.070677,30.779177,101.69047,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,190.49196,0,0,0,190.49196,0,4,0,1,0,0,0.15384616,2.4856,25.385227,7.7454643,10.999887,0,27.047791,35.383869,7.0012131,35.286369,0,83.540718,4.94663,34.862103,25.385227,0,15.430216,0,35.286369,7.7454643,113.68115,46.529999,0.6193822,4.7004399,2.5402782,7.1067657,190.49196,210.8558,13.566921,0,0,0,146.14586,17.212255,27.133842,221.039,240,19,62
s1cncc1,thiazole,,3.8499999,288-47-1,11.280379,1,1,0,0,1,0,5,0,8,0,1,5,4,14.490225,1.8112781,0,0,3,0,0,3,0,1,0,0,1,2.2340245,-1.7967972,-0.50870478,0.66776109,1.9471612,-1.6902181,-0.43380764,0.84043562,2.149497,-1.4795033,-0.32216787,0.94558734,2.3066502,6.879621,0,0,5,8,0,5,0,0,0,3,0,3.5355339,3.4040093,1.7320508,2.1213202,2.5,2.2639446,0.33333334,0.5,0,0,0.90857315,2,0,-0.77727622,-0.3621639,0.1315549,1.5347192,-0.73019558,-0.26218113,0.30369583,1.7350849,-0.40323135,-0.16879603,0.40225473,1.8869767,2.3976045,1.0901831,1.0901831,0.92806292,0.92806292,-1.2582612,0,2.3815656,2.3264246,0,14,14,1,0,3.2,1.4400001,0.63999999,3.0674632,1.3622313,0.59314334,0.83571887,1,0,1,0,0.35800001,-0.25450999,2.4331179,0,1,5,1,1,0,0,0,0,0.30348104,-0.30348104,0.61362725,0.84462911,22.275568,20.299505,0,19.760618,0,0,0,17.784555,0,0,0,0,5.6825762,0,0.93377167,0.27350071,0.066228308,0.066228308,0.72649932,0,80.120247,23.467133,5.6825762,5.6825762,62.335693,0,0,0,0,0,0,0,1,0,0,0,1,0,85.802826,0,0,0,85.802826,0,2,0,1,0,0,0.80000001,1.1431,0,16.78553,0,0,0,0,0,48.417549,0,31.277687,2.2114,0,16.78553,0,0,0,48.417549,0,31.277687,12.89,0.9709506,3.321928,1,4.2402239,85.802826,90.368073,5.6825762,0,0,0,80.120247,0,5.6825762,85.129997,15,0,20
Clc1c(Cl)ccc(NC(=O)CC)c1,propanil,,2.8099999,709-98-8,28.103136,0,0,1,1,1,0,6,0,22,1,2,13,10,39.048847,1.7749475,0,0,9,2,0,9,0,1,1,0,0,2.3127129,-2.4014025,-0.59161335,0.53327358,2.4123373,-2.4143531,-0.46931022,0.83062989,2.4751728,-2.1510692,-0.33112976,0.86740601,2.6763856,12.296863,2,0.15384616,6,22,1,13,2,3,0.23076923,15,0,9.8449354,8.6151924,5.4391575,6.1378284,6.130229,4.6367116,2.7986941,3.5816815,0,0,0.93290108,8,0,-0.81318718,-0.40067998,0.063626871,2.1363461,-0.99748367,-0.2126994,0.25874379,2.2898252,-0.50897896,-0.17044061,0.28188556,2.4423213,2.44368,4.8827605,2.367316,3.2142334,3.2142334,-3.3683102,0,4.6969199,5.3620858,0,14,14,1,0,11.076923,5.0242214,3.3240998,10.189106,4.5869565,3.015574,3.5951529,2,1,1,0,2.891,-3.2646799,5.5218067,0,1,6,1,1,2,0,0,0,0.64448845,-0.64448845,0.39675489,0.41924015,76.833931,31.547539,0,0,0,12.949531,0,0,59.163895,0,0,5.6825762,13.566921,0,0.83879882,0.39256868,0.096370652,0.16120116,0.60743135,0.064830512,167.54536,78.413391,19.249496,32.199028,121.331,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,199.7444,0,0,0,199.7444,0,4,0,1,0,0,0.07692308,3.3419001,0,23.269535,23.862217,0,0,0,7.0012131,52.929554,18.868406,114.38005,5.53827,23.862217,0,0,7.0012131,20.767498,71.797958,5.2587838,111.62331,29.1,0.6193822,4.7004399,2.7491567,7.0725861,199.7444,224.04411,13.566921,0,0,5.6825762,167.54536,12.949531,19.249496,218.08299,262,16,60
Nc1c2c(nccc2)ccc1,5-aminoquinoline,,4.0300002,611-34-7,23.374344,1,1,0,0,1,0,10,0,19,1,2,11,9,26.181297,1.3779631,0,0,9,0,0,8,0,2,0,0,0,2.0351064,-2.226938,-0.59263116,0.65531117,2.1669478,-2.3200839,-0.49129218,0.75310028,2.356297,-1.867319,-0.45335203,0.80052078,2.528276,9.4056559,0,0,11,20,0,12,0,0,0,9,0,7.6817985,5.9886656,4.9641018,5.9746914,5.3770099,3.4698396,2.6993587,3.8914115,0,0,0.75196761,5,0,-0.80989176,-0.37624308,0.079049088,2.1385982,-1.3343265,-0.24599214,0.15937947,2.3114169,-0.40680188,-0.19444691,0.18573685,2.473053,2.9899261,4.8292413,1.74544,1.3653146,1.4743623,-2.057265,0,5.5474024,4.4792023,0.22751498,14,7.53088,1.7095945,0.15389556,7.6388888,3.1640625,1.4512472,4.7502789,1.8605072,0.81088358,0.80344802,2,2,1,0,1.434,-1.6943001,4.4673758,1,1,11,1,2,0,0,0,0,0.34415308,-0.34415308,0.28716111,0.70841825,81.251015,33.698608,0,0,0,0,0,0,0,17.742489,0,5.6825762,0,0,0.95893341,0.16928722,0.041066587,0.041066587,0.8307128,0,132.69211,23.425066,5.6825762,5.6825762,114.94962,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,138.37468,0,0,0,138.37468,0,3,0,2,0,0,0.90909094,1.817,32.897186,16.78553,0,0,0,0,0,110.14738,0,2.7567475,4.61554,0,16.78553,0,0,7.4738488,138.32747,0,0,38.91,0.71860999,4.5849624,2.1648667,6.6281958,138.37468,181.00911,5.6825762,0,0,17.742489,114.94962,0,23.425066,144.177,140,15,56
Clc1c([N+](=O)[O-])cc(O)cc1,4-chloro-3-nitrophenol,,4.6599998,610-78-6,18.913172,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,1,0,4,0,1,3,0,0,2.5185201,-2.1192176,-0.73111975,0.758021,2.2295907,-1.9898471,-0.5564903,0.85306311,2.4021912,-1.8591127,-0.50026906,0.96715462,2.4762115,6.0488281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.0768681,3.2320509,3.8533711,5.1090608,3.1173425,1.7380339,2.4663265,0,0,1.033645,5,0,-0.76017123,-0.45696288,0.13610767,1.9996585,-0.80927175,-0.23113027,0.21677963,2.1764081,-0.49106923,-0.18491161,0.34667385,2.2567225,3.950233,3.6633584,1.7920895,2.2099633,2.2098532,-2.4592175,0,4.6579142,3.94926,-0.006118046,9.210722,14,1.0379837,0.003658566,9.090909,3.5999999,2.2145329,7.4451408,2.8832083,1.7384502,1.9514447,4,1,1,0,2.1600001,-2.5474501,3.8948958,1,1,6,1,1,1,0,0,0,0.78213125,-0.78213125,0.38402736,0.33021915,31.616989,4.0280342,28.78676,0,0,0,6.6995511,0,29.581947,0,13.566921,0,33.931049,0,0.72586024,0.52006793,0.22893706,0.27413979,0.4799321,0.045202717,107.58065,77.079918,33.931049,40.6306,71.131332,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.21126,0,0,0,148.21126,0,3,1,1,0,0,0,1.9538,25.385227,7.0856161,0,50.935009,0,0,3.5006065,52.929554,0,47.148819,3.9771199,7.0856161,25.385227,50.935009,8.7440348,2.7567475,52.929554,0,39.148643,66.050003,0.68403846,4.4594316,2.2397416,6.6242061,148.21126,164.00504,0,0,0,0,100.71328,33.931049,13.566921,173.55499,148,14,52
Sc1ccc(F)cc1,4-Fluorothiophenol,,4.9699998,371-42-6,17.350965,1,1,0,0,0,0,6,0,13,0,0,8,7,20.986301,1.6143309,0,0,6,0,1,5,0,0,0,0,1,2.2646422,-2.1374669,-0.639979,0.70567757,2.1216612,-1.9680396,-0.53807992,0.80591482,2.3122113,-1.8231264,-0.49986199,0.85431087,2.4528739,8.9490347,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.0290065,3.309401,3.9831276,3.7876937,2.6811697,1.8213673,2.6329932,0,0,0.89410508,5,0,-0.72909403,-0.40522438,0.084085263,1.861598,-0.5900982,-0.26386139,0.25423902,2.0443401,-0.40834177,-0.18445747,0.19305076,2.1748676,1.009099,2.8194895,1.3068631,2.0552099,1.9440589,-2.0624173,0,3.4441111,3.3706534,-0.790977,6.42203,14,1.6697257,0.93318325,6.125,2.52,1.8,5.311502,2.134835,1.4938567,1.4173975,0,0,1,0,2.5480001,-2.69784,3.503175,0,1,6,1,1,0,0,0,0,0.25488296,-0.25488296,0.54996359,0.80103981,67.418579,0,9.0208454,0,0,0,0,0,31.384512,0,0,11.908636,0,0,0.9005397,0.36158204,0.099460281,0.099460281,0.63841796,0,107.82394,43.293148,11.908636,11.908636,76.439423,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,119.73257,0,0,0,119.73257,0,3,1,1,0,0,1,2.1143999,0,0,9.1210184,0,0,1.5507339,0,70.572739,46.107109,14.960114,3.3652999,0,14.960114,10.671752,0,0,70.572739,0,46.107109,38.799999,0.8112781,4,1.9905418,5.649457,119.73257,137.71312,0,0,0,0,88.348061,31.384512,0,128.17,62,7,36
Clc1ccc(S(=O)(=O)c2ccccc2)cc1,4-chlorophenyl-phenyl-sulfone,,4.4699998,80-00-2,33.805138,0,0,1,1,2,0,12,0,25,0,2,16,13,42.547531,1.7019012,0,0,12,1,0,9,0,0,2,0,1,1.9554559,-2.3457296,-0.62395757,0.71612835,2.3712578,-2.2789557,-0.53807992,0.80591482,2.4387188,-1.9721477,-0.49986199,0.85431087,2.7386949,16.734863,2,0.11764706,12,26,0,17,2,2,0.11764706,14,0,11.596012,9.8712873,6.6961522,8.0960121,7.6041903,6.5237422,3.7320509,5.4494896,0,0,0.89467502,9,0,-0.86062491,-0.36179233,0.090593047,2.3127472,-0.76627368,-0.26386139,0.16445385,2.4142244,-0.41195208,-0.21605732,0.19305076,2.6083891,3.4463062,4.9795136,4.9795136,3.7169769,3.7169769,-4.2065344,1.356894,6.3558002,6.5332551,0,14,14,1,0,12.456747,5.1041665,2.8311112,11.040362,4.4849586,2.4715965,3.094723,2,0,1,0,3.3499999,-4.0837202,6.6932492,0,1,12,1,2,2,0,0,0,1.090048,-1.090048,0.25430936,0.4277766,79.042473,4.5197463,63.233978,0,0,8.3692026,0,0,36.094746,0,0,0,0,32.016521,0.81912249,0.30505323,0.14339395,0.18087751,0.69494677,0.037483551,182.89095,68.111267,32.016521,40.385727,155.16541,8.3692026,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,223.27667,0,0,0,223.27667,0,5,0,2,0,0,1,3.1728001,0,48.171688,6.8792672,0,0,3.1014678,3.5006065,158.78867,0,39.148643,6.3345799,48.171688,0,3.1014678,3.5006065,0,158.78867,0,46.027912,34.139999,0.56510133,5.0874629,2.8469117,7.6998277,223.27667,272.3324,32.016521,0,0,0,184.74734,6.5127993,32.016521,252.72099,429,24,82
Brc1ccc(Br)cc1,1 4-Dibromobenzene,,4.54,106-37-6,19.327171,0,0,1,1,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,2,6,0,0,4,0,0,0,0,0,2.2646422,-2.1239071,-0.65738142,0.67666835,2.0920932,-1.91249,-0.35346237,0.94330478,2.3356824,-1.7829409,-0.30469978,0.99837291,2.4613938,6.9528279,0,0,6,12,0,8,1,0,0,6,0,5.9831276,7.2373233,3.309401,3.9831276,3.7876937,3.7853281,1.8213673,2.6329932,0,0,1.324679,5,0,-0.72948152,-0.39371648,0.047979686,1.8142858,-0.53385425,-0.15396565,0.46616381,2.0735645,-0.39558497,-0.1120379,0.53263193,2.188189,0.62556165,1.327758,1.327758,3.4905674,3.4905674,-3.1834822,0,3.2932494,3.8589942,0,14,14,1,0,6.125,2.52,1.8,8.3001165,3.5745599,2.6555109,3.7086582,0,0,1,0,3.5020001,-3.56566,4.1651125,0,1,6,1,1,0,0,0,0,0.09799701,-0.09799701,0.35304087,0.5,67.738396,0,0,0,0,0,0,87.249695,0,0,0,0,0,0,1,0.56294453,0,0,0.43705547,0,154.9881,87.249695,0,0,67.738396,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,154.9881,0,0,0,154.9881,0,3,0,1,0,0,1,3.2116001,0,0,0,0,0,6.110209,0,70.572739,0,91.908188,4.1841998,0,0,6.110209,0,0,70.572739,0,91.908188,0,0.8112781,4,1.9905418,5.649457,154.9881,175.04166,0,0,0,0,154.9881,0,0,235.90599,62,7,36
Clc1c(OCC(=O)O)ccc(Cl)c1,2 4-Dichlorophenoxyacetic acid,,4.3299999,94-75-7,24.846758,1,1,0,0,3,0,6,0,19,2,5,13,9,34.445961,1.8129452,0,0,8,2,0,6,0,0,3,0,0,2.2773666,-2.2491937,-0.65315145,0.60500759,2.313127,-2.4020603,-0.4676435,0.95307326,2.4011405,-1.999746,-0.33118978,0.95381075,2.5520329,10.273242,3,0.23076923,6,19,1,13,2,3,0.23076923,12,0,9.8449354,7.9706545,4.4391575,5.1378284,6.0922241,4.1460109,2.0915873,2.8745749,0,0,1.0196115,8,0,-0.7553702,-0.41727832,0.067864448,2.0385191,-0.94295251,-0.32458618,0.3932004,2.2143393,-0.46854565,-0.20160221,0.36656645,2.3332381,3.5687683,5.719182,2.7017353,2.4460607,2.5759699,-2.856535,0,4.6202803,4.925673,-0.99917823,3.9151165,14,1.0066817,4.2351713,11.076923,5.0242214,3.7037036,10.629155,4.8034153,3.5299411,3.9274032,3,1,1,0,2.586,-2.8996799,5.0282526,0,1,6,1,1,3,0,0,0,0.88661879,-0.88661879,0.37403291,0.35966578,47.425484,9.0394926,8.458519,0,22.058474,0,14.708499,0,59.163895,13.566921,0,0,13.566921,2.503756,0.72262532,0.46616924,0.084364071,0.27737471,0.53383076,0.19301063,137.65431,88.801491,16.070677,52.83765,101.69047,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,190.49196,0,0,0,190.49196,0,4,0,1,0,0,0,2.4568,10.999887,7.7454643,23.862217,46.311485,0,0,7.0012131,52.929554,0,83.540718,4.95928,23.862217,10.999887,25.385227,12.244641,0,52.929554,28.671722,78.297287,46.529999,0.6193822,4.7004399,2.7785573,7.067152,190.49196,210.8558,2.503756,0,0,0,146.14586,14.708499,29.637598,221.039,266,15,60
O=[N+]([O-])c1c(O)c(C(=O)O)cc([N+](=O)[O-])c1,3 5-dinitrosalicylic acid,,3.1500001,609-99-4,22.801172,1,1,0,0,3,0,6,0,20,3,6,16,8,37.135593,1.8567797,0,0,7,0,0,4,0,2,7,0,0,2.825423,-2.118449,-0.5856837,0.66688257,2.3408837,-2.1208222,-0.52203381,0.63963705,2.4239125,-1.9144015,-0.39411509,0.80802214,2.536099,7.8428278,3,0.1875,6,20,3,16,0,3,0.1875,11,0,12.455666,7.4847965,3.6547005,4.3009648,7.3411117,3.7335486,1.9047005,2.6329932,0,0,1.0950174,6,0,-0.73216385,-0.46652216,0.17401519,2.2151592,-0.85468197,-0.34363857,0.16282775,2.2866967,-0.49523938,-0.22377539,0.28379968,2.4189968,8.4103355,8.167841,2.49616,0.99320728,1.3103917,-2.4209373,0,6.8044109,4.9998894,-1.9700354,3.2760129,14,1.1596501,7.2034073,14.0625,5.5576558,3.25,9.7509289,3.7496881,2.1478951,2.2851839,9,2,1,0,1.215,-2.5727899,4.5111313,1,1,6,1,1,3,1,0,0,1.6171045,-1.6171045,0.20200056,0.15972714,0,23.864563,2.2085397,15.808495,8.458519,6.6995511,21.408051,0,0,13.566921,13.566921,0,81.429016,0,0.36904564,0.58051723,0.43542466,0.63095438,0.4194828,0.1955297,69.015442,108.56286,81.429016,117.99514,78.447716,36.56612,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,187.01057,0,0,0,187.01057,0,4,1,1,0,0,0,0.90679997,25.385227,21.916697,0,127.25524,27.047791,0,0,35.286369,0,10.756924,4.8374901,38.033447,25.385227,127.25524,8.4290028,5.513495,35.286369,7.7454643,0,149.17,0.54356444,5,2.5552752,7.7445035,187.01057,204.63966,0,0,0,0,63.73922,82.570595,40.700764,228.116,408,25,78
ClCC#N,Chloroacetonitrile,,2.78,107-14-2,8.1335859,1,1,0,0,1,0,0,0,6,0,1,4,2,11.509775,1.9182959,0,0,2,1,0,2,0,1,0,0,0,2.1454687,-1.9612445,-0.2283382,0.18788929,2.087203,-2.0328162,-0.070503287,0.48789915,2.0711637,-1.7448612,-0.011996921,0.53698421,2.3190665,3.2664139,0,0,0,5,0,3,2,1,0.33333334,4,1,3.4142137,2.7882137,1.2071068,1.4142135,1.9142135,1.3789439,0.35355338,0.5,0,0,0.99556178,3,0,-0.63266259,-0.30861312,-0.020835703,1.3070726,-0.77028149,-0.16494869,0.25077602,1.3886023,-0.42797825,-0.096718751,0.31823644,1.5674393,2.055959,1.8330036,1.8330036,0.89499897,0.89499897,-0.86603671,0,1.0983068,1.6229677,0,14,14,1,0,4,3,4,3.9122133,2.9045439,3.809953,2.8407989,1,0,1,0,0.33199999,-0.73319,1.8060204,1,1,0,1,0,1,0,0,0,0.2904878,-0.2904878,0.68621379,0.66972482,0,20.299505,0,18.119701,0,0,0,0,29.581947,0,17.742489,0,0,0,1,0.55192935,0,0,0.44807062,0,85.743645,47.324436,0,0,38.419209,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,85.743645,0,0,0,85.743645,0,2,1,0,0,0,1,0.74878401,0,0,0,66.844536,0,0,0,0,0,39.148643,1.6332999,0,31.059357,0,16.601746,0,0,19.183437,39.148643,23.790001,0.95443398,2.5849626,1.4591479,3.4464393,85.743645,73.809586,17.742489,0,0,0,47.701649,20.299505,17.742489,75.498001,10,1,10
Clc1ncccc1,2-chloro-pyridine,,3.2,109-09-1,14.747172,1,1,0,0,1,0,6,0,11,0,1,7,5,18.444107,1.6767371,0,0,5,1,0,4,0,1,0,0,0,2.2149367,-2.072665,-0.60402209,0.66696745,2.0479462,-1.932108,-0.45388567,0.84096396,2.2158418,-1.7599282,-0.41689315,0.87522322,2.3652856,6.1128278,0,0,6,11,0,7,1,0,0,5,0,5.112884,4.3905082,2.809401,3.4057775,3.3938468,2.3374276,1.2886752,1.9082483,0,0,0.88356376,4,0,-0.73145777,-0.36766043,0.072521344,1.7388389,-0.71060932,-0.24329065,0.26574951,1.9041702,-0.40234989,-0.17855872,0.2945503,2.0476243,2.281601,1.4334216,1.4334216,1.8563219,1.856409,-1.9079263,0,3.2999027,2.9420729,0.000207965,14,10.68192,1.001973,0.000123994,5.1428571,2.34375,1.5,4.3015647,1.8925474,1.1641303,1.1629878,1,0,1,0,1.671,-1.17229,3.0735242,0,1,6,1,1,0,0,0,0,0.29377276,-0.29377276,0.47095469,0.79121059,47.425484,20.299505,9.0107584,0,0,0,0,0,29.581947,0,0,5.6825762,0,0,0.94926286,0.31486106,0.050737165,0.050737165,0.68513894,0,106.3177,35.264523,5.6825762,5.6825762,76.735748,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,112.00027,0,0,0,112.00027,0,3,0,1,0,0,0.71428573,1.735,0,16.78553,0,0,0,0,3.0717793,70.143913,0,39.148643,2.9247,0,16.78553,0,3.0717793,0,70.143913,0,39.148643,12.89,0.86312056,3.8073549,1.7608353,5.2548308,112.00027,123.94691,5.6825762,0,0,0,97.306938,9.0107584,5.6825762,113.547,42,5,30
S=C([S-])N(CC)CC.[Na+],NaDEDC;sodiium diethyldithiocarbamate,,5.1500001,148-18-5,45.96793,1,0,0,1,0,2,0,1,19,0,0,9,4,33.881702,1.7832475,0,0,5,0,0,10,0,1,0,0,2,0,-2.6194813,-0.01496407,0.042660926,2.4645669,-2.6411235,0,0.123,2.4702003,-2.2995329,0.1057,0.30084485,2.7730322,15.19207,3,0.42857143,0,17,1,7,4,3,0.42857143,16,0,6.5689139,9.8109169,3.9142137,3.9915638,3.718744,3.4950209,1.4142135,1.4142135,0,0,0.7744509,9,0,-1.0324702,-0.26597407,-0.11733907,2.0197761,-0.95773864,-0.037,-4.49E-05,2.0700417,-0.5162788,-0.054299999,0.11772222,2.3408346,8.3017883,0.55503047,0.55503047,2.6540818,2.3219414,-5.8844967,0,1.2846491,9.293498,0.31261405,14,7.3421922,1.8611159,0.22347793,11.755102,6.125,4.5,16.405598,8.9237452,6.8264852,16.266598,1,0,1,0,1.501,-2.9616599,10.298085,0,2,0,1,0,2,0,0,0,1.2640313,-1.2640313,0.79111964,0.60144109,58.816898,71.983521,0,0,0,0,67.055405,0,0,0,0,10.651674,0,31.384512,0.54524708,0.17522961,0.17522961,0.45475292,0.82477039,0.27952328,130.80042,42.036186,42.036186,109.09159,197.85583,67.055405,0,0,0,0,0,0,1,0,0,0,1,0,239.89201,0,0,0,239.89201,0,9,1,0,0,0,0.8888889,1.16,0,3.1243138,113.16252,36.879158,0,0,0,0,0,111.84406,4.2884998,67.055412,3.1243138,0,0,0,0,36.879158,157.95117,35.330002,0.66415936,3.8073549,2.3015604,5.8004251,239.89201,208.12682,62.769024,62.769024,67.055405,0,99.415909,10.651674,62.769024,171.26401,139,8,30
O=C(OCCCC)c1c(C(=O)OCCCC)cccc1,dibutylphthalate,,4.2199998,84-74-2,46.037445,0,0,1,2,2,0,6,0,42,0,2,20,14,56.369835,1.342139,0,0,16,0,0,22,0,0,4,0,0,2.4403305,-2.5697367,-0.39709929,0.38539758,2.5357518,-2.500819,-0.28003478,0.48878902,2.6393154,-2.3331497,-0.2126244,0.57145178,2.7729917,29.798553,8,0.40000001,6,42,2,20,4,10,0.5,34,0,14.794683,12.185035,10.552042,11.380469,9.7019072,7.1354108,5.7415638,6.73071,0,0,0.77178043,13,0,-0.78581148,-0.37067419,-0.03881266,2.4350789,-0.83549863,-0.22614801,0.06212033,2.4902782,-0.5289613,-0.15706667,0.10993344,2.6806965,4.74053,6.1884527,6.1884527,4.0594087,4.0594087,-4.0763955,0,5.3683238,7.8622136,0,14,14,1,0,18.049999,10.6875,6.549346,14.452118,8.4497814,5.1303511,6.1058617,4,0,1,0,4.5799999,-4.2367401,7.9478469,0,1,6,1,1,8,0,0,0,1.1144055,-1.1144055,0.26552999,0.26744601,185.28485,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.79159415,0.1088146,0.1088146,0.20840588,0.8911854,0.099591285,233.81888,32.141354,32.141354,61.558353,263.23587,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,295.37723,0,0,0,295.37723,0,7,0,1,0,0,0.80000001,3.6004,0,15.490929,21.999775,41.852516,54.095581,0,0,70.572739,75.473625,66.652031,7.6823001,69.724205,0,0,6.37115,0,146.04636,57.343445,66.652031,52.599998,0.4689956,5.321928,3.3411596,8.3367538,295.37723,331.9234,27.133842,0,0,0,233.81888,34.424511,27.133842,278.34799,912,26,88
O=C1OC(C)CCCC(=O)CCC/C=C\c2c1c(O)cc(O)c2,Zearalenone,,4.3800001,17924-92-4,50.359447,0,0,3,4,4,0,6,0,45,2,6,23,16,62.357605,1.3857245,0,0,18,0,0,22,0,0,5,0,0,2.0231459,-2.6375334,-0.61425245,0.54828614,2.6358063,-2.587996,-0.53348577,0.58321059,2.7136719,-2.4021518,-0.399674,0.70938659,2.8760226,27.882553,0,0,6,46,3,24,1,0,0,37,0,16.819626,13.248564,11.129392,12.112519,10.969234,7.9229507,6.6276627,7.8433366,1,1,0.81263727,10,0,-0.78156644,-0.45430943,0.057280567,2.6793699,-0.8337425,-0.31737429,0.081568331,2.7796507,-0.52977091,-0.22526187,0.21428464,2.9264958,5.6645284,10.2678,6.1458344,2.8386929,2.76636,-3.5999229,0,6.2067733,8.7240009,-0.52705342,6.9555449,14,2.6329794,0.44512346,19.326389,9.4746094,6.094183,15.372139,7.4522691,4.7528701,4.9807529,5,2,1,0,3.372,-2.8940101,8.6939154,0,1,19,1,1,11,1,0,0,1.2656667,-1.2656667,0.23520242,0.23744437,110.65946,49.634022,25.375559,8.458519,0,14.708499,0,31.616989,0,0,27.133842,0,27.133842,2.503756,0.85079932,0.29737934,0.099714518,0.14920068,0.70262063,0.04948616,252.87839,88.388428,29.637598,44.346096,208.83606,14.708499,0.30000001,0.42857143,0,0,0,0,1,0,0,0,1,0,297.22449,0,0,0,297.22449,0,7,1,2,0,0,0,3.5796001,50.770454,13.433075,41.330753,0,30.233366,0,0,52.929554,130.85362,43.81287,8.6392097,58.724319,50.770454,0,23.326654,0,166.13998,31.07626,33.326015,83.830002,0.43892586,5.5849624,3.1269791,8.7930431,297.22449,364.48364,27.133842,0,0,0,217.28603,25.670774,54.267685,318.36899,1150,35,112
O=C(O)C=CC(=O)O,Maleic acid,,2.6700001,110-16-7,12.915172,0,0,2,2,4,0,0,0,12,4,8,8,2,19.01955,1.5849625,0,0,4,0,0,4,0,0,4,0,0,3.01139,-2.0091348,-0.60566598,0.57764304,2.1177361,-2.1234715,-0.56604773,0.561396,2.0407834,-1.7405318,-0.40947881,0.71113151,2.382458,6.2888279,2,0.2857143,0,11,3,7,0,2,0.2857143,8,0,6.5689139,3.8656244,2.1547005,2.5689142,3.6258976,1.7661455,0.91068363,1.3164966,0,0,1.0146127,5,0,-0.69823492,-0.49323711,0.14313577,1.6859769,-0.87643945,-0.45795456,0.10976067,1.6225802,-0.40565348,-0.25004312,0.24794392,1.9330758,4.4198661,7.8035707,2.0023739,-0.62778115,-0.20034125,-0.27674231,0,3.0383604,2.6062317,-1.9896269,3.8796387,14,1.0594369,7.0078869,8,3.9375,7.1999998,5.4933701,2.5346303,4.3750858,1.7404579,4,2,1,0,-0.056000002,-0.088040002,2.4818311,0,1,1,1,0,2,0,0,0,0.80177855,-0.80177855,0.40483806,0.32004637,0,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.50954014,0.47065824,0.23532912,0.49045986,0.52934176,0.25513071,58.750832,54.267685,27.133842,56.550838,61.033989,29.416998,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,115.30167,0,0,0,115.30167,0,3,0,0,0,0,0,-0.28819999,0,15.490929,47.724434,50.770454,0,0,0,35.286369,0,0,2.44116,47.724434,0,50.770454,0,0,35.286369,15.490929,0,74.599998,0.75787848,3.8073549,2.2623148,5.6119804,115.30167,110.42638,0,0,0,0,31.616989,29.416998,54.267685,116.072,74,5,30
O=[N+]([O-])CC(C)C,Iso-Nitrobutane ,,3.1600001,625-74-1,15.745137,1,1,0,0,0,0,0,0,16,0,0,7,5,25.470675,1.5919172,0,0,4,0,0,9,0,1,2,0,0,2.9953787,-2.5497448,-0.26432055,0.10886136,2.6148677,-2.5783579,0.033500001,0.123,2.6127536,-2.3653967,0.1057,0.33669999,2.7895553,11.094863,2,0.33333334,0,15,1,6,3,2,0.33333334,14,0,5.8618073,4.5481672,3.284457,3.284457,3.1258976,2.2443249,1.5629488,1.5629488,0,0,0.86317414,4,0,-0.75780612,-0.34120119,-0.051138639,2.0968351,-0.91112083,-0.1265,-0.037,2.1072116,-0.54341406,-0.054299999,0.1767,2.2602968,2.950891,3.4612966,3.4612966,0.69300646,0.69329333,-0.8065421,0,1.0226142,2.6469743,-0.001675994,9.7749996,14,1.0125879,0.001005864,7,3.0612245,6,5.9265862,2.5083735,4.7386937,2.1237273,3,0,1,0,1.5,-1.082,2.6309066,1,1,0,1,0,2,0,0,0,0.52649909,-0.52649909,0.72787547,0.5,62.844933,2.2085397,0,0,0,0,20.299505,0,0,0,0,0,33.931049,0,0.54536617,0.28445593,0.28445593,0.45463383,0.7155441,0.17017791,65.053474,33.931049,33.931049,54.230553,85.352982,20.299505,0.5,1,0,0,0,0,1,0,0,0,1,0,119.28403,0,0,0,119.28403,0,2,1,0,0,0,0,0.91909999,0,7.0856161,0,69.374588,4.4107962,0,0,0,0,66.652031,2.66994,7.0856161,0,55.345802,0,0,0,18.439579,66.652031,45.82,0.80309099,3.5849626,1.956067,5.2303886,119.28403,108.95715,0,0,0,0,85.352982,33.931049,0,103.12099,48,4,26
O=Cc1ccc(OC(C)C)cc1,4-isopropoxybenzaldehyde,,3.8499999,18962-05-5,27.205517,1,1,0,0,2,0,6,0,24,0,2,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.1971216,-2.5090337,-0.48125237,0.49846339,2.4776883,-2.5086818,-0.41228068,0.61271858,2.5151055,-2.2715881,-0.32380641,0.661268,2.7124596,15.992484,3,0.25,6,24,1,12,2,3,0.25,17,0,8.9746914,7.2805982,6.4641018,7.2675848,5.7195454,3.9402716,3.2647429,4.1959419,0,0,0.74923903,8,0,-0.79399341,-0.35458961,-0.014175923,2.1972699,-0.88866371,-0.28518245,0.11984944,2.3171449,-0.52175039,-0.18363221,0.1209378,2.4647763,2.5783467,4.1020503,4.1020503,2.229409,2.229409,-2.3014433,0,4.171021,4.7847738,0,14,14,1,0,10.083333,4.8888888,3.515625,7.4624853,3.5079942,2.4615855,2.1815295,2,0,1,0,2.592,-2.0957899,4.863802,0,1,6,1,1,3,0,0,0,0.61602408,-0.61602408,0.38010371,0.54036748,124.25941,8.458519,8.458519,0,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.78735101,0.089627296,0.089627296,0.21264896,0.91037267,0.12302166,141.17645,16.070677,16.070677,38.12915,163.23492,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,1,1,0,0,0.83333331,2.2862999,10.999887,0,26.613869,0,27.047791,0,0,70.572739,0,71.895454,4.7593498,23.862217,10.999887,0,14.897653,0,70.572739,0,86.797249,26.299999,0.65002245,4.5849624,2.7511475,6.8165073,179.3056,203.01665,16.070677,0,0,0,141.17645,22.058474,16.070677,164.20399,217,13,54
C(CCCCCC)CCCCC,n-Dodecane,,5.3200002,112-40-3,38.456619,0,0,1,2,0,0,0,0,38,0,0,12,12,34.190262,0.89974374,0,0,12,0,0,26,0,0,0,0,0,2.7272427,-2.7299676,0.022977512,0.026528453,2.6575561,-2.5539834,0.123,0.123,2.8329449,-2.4758656,0.1057,0.1057,2.9131045,28.423382,9,0.81818181,0,37,0,11,11,9,0.81818181,37,0,9.0710678,9.0710678,9.0710678,9.0710678,5.9142137,5.9142137,5.9142137,5.9142137,0,0,0.62577915,11,0,-0.80405253,-0.1370225,-0.13347155,2.5361907,-0.61965203,-0.037,-0.037,2.693084,-0.53494442,-0.054299999,-0.054299999,2.7510738,0,0.78923863,0.78923863,6.4280887,6.4280887,-6.2019954,0,0,5.622458,0,14,14,1,0,12,11,11.111111,12,11,11.111111,11,0,0,1,0,7.7867999,-6.0240598,5.7485209,0,1,0,1,0,9,1,0,0,0,0,0,0,216.90184,0,0,0,0,0,0,216.90184,0,0,0,0,0,0,1,0,0,0,1,0,216.90184,0,0,0,216.90184,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,216.90184,0,0,0,216.90184,0,6,0,0,0,0,0,4.9271998,0,0,0,0,0,0,0,0,188.68405,66.652031,5.7518001,0,0,0,0,0,188.68405,0,66.652031,0,0.61674827,4.4594316,3.236392,6.7631655,216.90184,230.32405,0,0,0,0,216.90184,0,0,170.34,286,9,42
Fc1ccc(OC)cc1,4-fluoroanisole,,3.8,459-60-9,18.346552,1,1,0,0,1,0,6,0,16,0,1,9,8,24.697031,1.5435644,0,0,7,0,1,7,0,0,1,0,0,2.2327912,-2.2391293,-0.63647497,0.5814442,2.1917601,-2.2449009,-0.53807992,0.80591482,2.3352997,-1.9627891,-0.4517768,0.81645072,2.4757738,10.771449,1,0.11111111,6,16,0,9,1,1,0.11111111,10,0,6.6902347,5.095614,4.309401,4.9831276,4.3256984,2.6227219,1.8213673,2.6329932,0,0,0.81308705,6,0,-0.78883523,-0.38701937,0.001329305,1.9531761,-0.88675052,-0.26386139,0.16445385,2.109617,-0.4833675,-0.21605732,0.17235725,2.2273977,1.3497794,3.169234,3.169234,1.7999296,1.7999296,-1.6877381,0,3.3843918,3.3458939,0,14,14,1,0,7.1111112,3.2396693,2,5.1669765,2.2466028,1.3247054,1.2897938,1,0,1,0,2.0150001,-1.73024,3.458194,0,1,6,1,1,1,0,0,0,0.53185308,-0.53185308,0.34059519,0.61611557,63.233978,8.458519,9.0208454,35.658428,0,0,0,0,0,0,0,11.908636,0,2.503756,0.88980019,0.11019982,0.11019982,0.11019982,0.88980019,0,116.37177,14.412392,14.412392,14.412392,116.37177,0,0.5,1,0,0,0,0,1,0,0,0,1,0,130.78416,0,0,0,130.78416,0,3,0,1,0,0,1,1.8343,10.999887,0,9.1210184,0,0,35.383869,0,70.572739,0,20.203541,3.2952001,0,25.960001,9.1210184,5.2434282,0,70.572739,0,35.383869,9.2299995,0.7642045,4.1699252,2.2501361,5.9860415,130.78416,146.44681,2.503756,0,0,0,128.28041,0,2.503756,126.13,90,9,40
N#CCc1ccccc1,benzylcyanide,,4.9899998,140-29-4,19.847551,1,1,0,0,1,0,6,0,16,0,1,9,7,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.128998,-2.2560315,-0.56916451,0.58523506,2.2558963,-2.1752241,-0.46163073,0.68285108,2.3490262,-1.974748,-0.39273638,0.75110072,2.537735,8.3124495,1,0.11111111,6,16,0,9,2,2,0.22222222,9,1,6.5270977,5.0410719,4.5938582,5.5270977,4.4318519,2.8413973,2.6177905,3.7247448,0,0,0.69648081,6,0,-0.75470638,-0.38979197,0.079349272,1.9951336,-0.70089746,-0.26386139,0.16445385,2.1268928,-0.46097395,-0.18347056,0.19305076,2.2865973,1.8406868,2.794687,2.794687,1.8942513,1.8942513,-1.9930182,0,4.1632524,3.6768658,0,14,14,1,0,7.1111112,3.9200001,2.3801653,4.3408594,2.2206683,1.2515011,1.0710677,1,0,1,0,1.654,-1.79728,3.8308673,0,1,6,1,1,2,0,0,0,0.2096189,-0.2096189,0.62803578,0.93270761,0,20.299505,15.808495,0,0,0,0,81.251015,0,0,17.742489,0,0,0,1,0.73273426,0,0,0.26726571,0,135.1015,98.9935,0,0,36.108002,0,0.5,1,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,1,1.752654,0,0,0,47.661102,3.185575,18.868406,0,88.215919,0,0,3.5759001,0,31.059357,0,19.787321,0,107.08433,0,0,23.790001,0.7642045,4.1699252,2.3334491,5.9761019,135.1015,158.07326,17.742489,0,0,0,97.059509,20.299505,17.742489,117.151,94,8,38
Brc1c(O)ccc(C=O)c1,3-bromo-4-hydroxybenzaldehyde,,4.0999999,2973-78-6,20.307964,1,1,0,0,2,0,6,0,15,1,3,10,7,25.342234,1.6894822,0,1,7,0,0,5,0,0,2,0,0,2.3826747,-2.1585534,-0.72181755,0.75194371,2.1675446,-2.0352709,-0.53362066,0.90332818,2.3703628,-1.8370517,-0.45367032,1.0275631,2.5003757,7.714035,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,6.6288238,3.809401,4.5604777,4.736382,3.4679985,2.0267091,2.8745749,0,0,1.114836,6,0,-0.75807559,-0.43862489,0.12322748,1.9545832,-0.77325785,-0.24407861,0.25991821,2.1457787,-0.42823687,-0.18577421,0.40112245,2.2802072,2.7297363,4.4227996,2.382216,2.37115,2.1979876,-2.3198879,0,4.2789621,4.0361028,-0.92465985,5.9110446,14,1.3068652,1.5418996,8.1000004,3.4082839,1.9911112,7.3404922,3.0515344,1.7650998,2.2399764,2,1,1,0,2.358,-2.1194301,4.1894178,0,1,6,1,1,1,0,0,0,0.51943165,-0.51943165,0.45081711,0.54510438,49.634022,2.2522078,8.458519,0,22.058474,0,0,43.624847,0,0,13.566921,0,13.566921,0,0.76740044,0.46198618,0.088578947,0.23259957,0.53801382,0.14402062,117.53652,70.75869,13.566921,35.625397,82.403229,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,153.16191,0,0,0,153.16191,0,3,1,1,0,0,0,1.9672,25.385227,0,20.14522,0,27.047791,3.0551045,0,52.929554,0,51.197521,4.1194301,23.862217,25.385227,3.0551045,8.4290028,0,52.929554,0,66.099312,37.299999,0.72192812,4.321928,2.2783151,6.3199601,153.16191,175.79178,13.566921,0,0,0,103.9696,22.058474,27.133842,201.019,117,12,46
Brc1ccc(C)cc1,4-bromotoluene,,4.9699998,106-38-7,20.037552,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,1,7,0,0,7,0,0,0,0,0,2.2646422,-2.2724237,-0.58017373,0.60444671,2.2169178,-2.1113651,-0.32082811,0.84332561,2.3913705,-1.9798255,-0.28126076,0.89701188,2.5320191,8.9424486,0,0,6,15,0,8,1,0,0,9,0,5.9831276,6.2733622,4.309401,4.9831276,3.7876937,3.3033478,2.3213673,3.2103434,0,0,1.014541,5,0,-0.76075923,-0.37226969,0.043602362,1.9561353,-0.60376179,-0.1527472,0.23267289,2.1536608,-0.47871208,-0.11013415,0.27768466,2.2798021,0.31436548,1.4249499,1.4249499,3.1675327,3.1675327,-2.7005529,0,3.1803534,3.6982286,0,14,14,1,0,6.125,2.52,1.8,6.1235204,2.5192943,1.7994354,1.9283687,0,0,1,0,3.0020001,-2.9491899,3.9207437,0,1,6,1,1,0,0,0,0,0.078319691,-0.078319691,0.4410919,0.62563002,63.277645,0,0,0,0,0,0,77.450378,0,0,0,0,0,0,1,0.55035502,0,0,0.44964495,0,140.72803,77.450378,0,0,63.277645,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.72803,0,0,0,140.72803,0,3,0,1,0,0,0,2.75752,0,0,0,0,3.185575,3.0551045,0,70.572739,0,79.280106,3.8879001,0,0,3.0551045,3.185575,0,70.572739,0,79.280106,0,0.8112781,4,1.9905418,5.649457,140.72803,161.63072,0,0,0,0,140.72803,0,0,171.037,62,7,36
O=Cc1ccc(OC)cc1,4-methoxybenzaldehyde,,3.9000001,123-11-5,21.018345,1,1,0,0,2,0,6,0,18,0,2,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,0,2,0,0,2.2184741,-2.2503717,-0.58559006,0.53531724,2.2039373,-2.2469959,-0.51666659,0.65102839,2.3459139,-1.9647031,-0.38524646,0.72766155,2.508657,11.619656,2,0.2,6,18,1,10,1,2,0.2,11,0,7.3973413,5.703248,4.8867512,5.6902347,4.8637033,2.958117,2.1100423,3.0412414,0,0,0.77178043,7,0,-0.78909755,-0.40508181,-0.011789277,2.0202808,-0.88675708,-0.29674691,0.12698285,2.1609278,-0.4833869,-0.20227085,0.14096585,2.3130786,2.5503864,3.9653559,3.9653559,1.7268466,1.7268466,-1.8108639,0,4.1709437,3.8759921,0,14,14,1,0,8.1000004,4,2.2857144,5.5951948,2.6337521,1.4463648,1.4736356,2,0,1,0,1.789,-1.44137,3.9674673,0,1,6,1,1,2,0,0,0,0.61082947,-0.61082947,0.38333619,0.53645873,65.44252,8.458519,0,35.658428,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.74182743,0.1088146,0.1088146,0.25817257,0.8911854,0.14935799,109.55946,16.070677,16.070677,38.12915,131.61794,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,4,1,1,0,0,0.80000001,1.5077,10.999887,0,20.14522,0,27.047791,35.383869,0,70.572739,0,5.2434282,3.83815,23.862217,10.999887,0,8.4290028,0,70.572739,0,55.529087,26.299999,0.72192812,4.321928,2.4572477,6.2873545,147.68861,165.9617,16.070677,0,0,0,109.55946,22.058474,16.070677,136.14999,125,11,44
Clc1c2c(c(O)c(C(=O)NC(C(=O)O)Cc3ccccc3)c1)C(=O)OC(C)C2,Ochratoxin A,,4.4000001,303-47-9,55.294273,0,0,3,5,5,0,12,0,46,4,9,28,18,77.076866,1.675584,0,0,20,1,0,18,0,1,6,0,0,1.6411527,-2.5486891,-0.59920663,0.63952702,2.5712292,-2.7060564,-0.52063733,0.67781347,2.5684614,-2.3112504,-0.41070083,0.77716887,2.8175871,25.547726,5,0.16666667,12,48,3,30,3,6,0.2,33,0,20.421921,15.694329,11.533015,13.007708,13.273765,8.9826965,6.3776627,8.1766701,2,2,0.89289969,14,0,-0.8094461,-0.46145797,0.079278506,2.6293235,-1.1621412,-0.35664988,0.16445385,2.6633432,-0.51802862,-0.21605732,0.19635443,2.8946297,7.4482837,13.769094,5.9848423,3.000752,3.3095472,-4.9051099,0,9.8614969,10.360826,-1.862107,4.1368484,14,1.5060861,5.1131053,22.68,9.8712816,5.3890305,17.685692,7.6219444,4.131897,4.8142629,7,3,1,0,3.3310001,-4.6213698,10.289261,0,1,17,1,3,5,0,0,0,1.7596692,-1.7596692,0.18398441,0.17059089,45.216946,40.553814,16.917038,6.6995511,0,27.65803,14.708499,83.459549,29.581947,13.566921,13.566921,5.6825762,40.700764,2.503756,0.73224986,0.55473411,0.14344119,0.26775017,0.44526589,0.12430898,249.56268,189.06244,48.887096,91.253624,151.75388,42.366531,0.5,1,0,0,0,0,1,0,0,0,1,0,340.81631,0,0,0,340.81631,0,7,1,3,0,0,0,2.5726399,43.395977,20.749712,45.312721,25.385227,60.466732,37.736813,3.5006065,105.85911,0,77.718086,10.07343,82.58654,25.385227,43.395977,31.936953,0,143.59592,20.749712,72.474655,112.93,0.38983503,5.9068904,3.5127759,9.3300648,340.81631,431.9343,27.133842,0,0,5.6825762,222.42885,44.870285,73.517181,403.81799,2061,47,146
Clc1c(Cl)ccc(NC(=O)N(CCCC)C)c1,neburon,,4.04,555-37-3,39.150688,0,0,1,2,1,0,6,0,33,1,2,17,13,55.445457,1.6801653,0,0,12,2,0,16,0,2,1,0,0,2.2902327,-2.6310732,-0.58716875,0.57785755,2.5621817,-2.6633942,-0.2150351,0.79666698,2.6457415,-2.3685782,-0.22247685,0.84395045,2.8232892,21.929312,5,0.29411766,6,33,1,17,5,6,0.35294119,26,0,12.836499,11.47662,7.8533711,8.552042,8.0409126,6.2702065,3.4451406,4.1734333,0,0,0.87939519,11,0,-0.84051806,-0.38042217,0.010690598,2.374321,-1.010983,-0.20739003,0.25846791,2.4594085,-0.52788574,-0.12488727,0.26023012,2.6437607,3.457139,6.1446223,3.7356627,3.8642526,3.8642526,-4.044878,0,4.9777493,7.0948811,0,14,14,1,0,15.058824,7.4380164,5.0176001,13.695285,6.7219934,4.511889,5.4152713,3,1,1,0,3.654,-3.83498,7.2351546,0,1,6,1,1,4,0,0,0,0.89884067,-0.89884067,0.38528016,0.33248237,108.45092,15.739044,54.198967,0,0,0,17.440542,0,59.163895,0,5.6825762,13.566921,0,0,0.88693428,0.28592682,0.049470462,0.1130657,0.71407318,0.063595243,243.2354,78.413391,13.566921,31.007463,195.82948,17.440542,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,274.24286,0,0,0,274.24286,0,6,0,1,0,0,0.41176471,4.2571998,0,25.965021,0,18.439579,0,32.897186,7.0012131,52.929554,37.736813,138.24226,7.3018699,23.862217,3.1243138,0,7.0012131,20.767498,90.666367,23.269535,144.52049,32.34,0.52255934,5.0874629,3.183713,7.8465943,274.24286,294.57858,13.566921,0,0,5.6825762,237.55283,17.440542,19.249496,275.17899,586,22,78
S(CC#N)Cc1ccccc1,benzylthioacetonitrile,,4.8899999,17377-30-9,25.841137,1,0,0,1,1,0,6,0,20,0,1,11,9,29.379911,1.4689956,0,0,9,0,0,9,0,1,0,0,1,1.9818712,-2.3462832,-0.55229557,0.53399777,2.3297846,-2.1893275,-0.44218466,0.63921636,2.5375431,-2.0153456,-0.3421883,0.75469857,2.6853075,12.778863,3,0.27272728,6,20,0,11,4,4,0.36363637,13,1,7.9413114,6.9729233,5.3009648,6.2342043,5.4318519,4.5734482,2.6177905,3.7247448,0,0,0.77479738,8,0,-0.75761831,-0.37348241,0.072508067,2.0806463,-0.77173096,-0.24959563,0.15909903,2.268213,-0.44093472,-0.18154076,0.22187661,2.4058616,3.0458384,3.1603866,3.1603866,2.2216885,2.2216885,-2.6307528,0,4.1632547,4.7824759,0,14,14,1,0,9.090909,5.625,3.7869823,7.2253437,4.3567624,2.8659089,2.861737,1,0,1,0,2.1199999,-2.72769,5.0207372,0,1,6,1,1,4,0,0,0,0.33282295,-0.33282295,0.48941231,0.58575308,0,38.084061,0,17.784555,0,0,0,81.251015,0,19.760618,17.742489,0,0,0,1,0.68006104,0,0,0.31993896,0,174.62274,118.75412,0,0,55.868618,0,0.5,1,0,0,0,0,1,0,0,0,1,0,174.62274,0,0,0,174.62274,0,4,0,1,0,0,1,2.709784,0,0,0,64.894669,3.185575,0,0,88.215919,0,49.453106,4.8422999,0,31.059357,0,19.787321,0,105.44949,17.233564,32.21954,23.790001,0.68403846,4.4594316,2.7664804,6.5423551,174.62274,198.98363,17.742489,0,0,0,136.58075,20.299505,17.742489,163.244,182,10,46
Brc1c([N+](=O)[O-])cc(C(F)(F)F)cc1,4-bromo-3-nitro-benzotrifluoride,,4.29,349-03-1,21.745378,0,0,1,1,0,0,6,0,17,0,0,14,12,38.325607,2.2544475,0,1,7,0,3,3,0,1,2,0,0,2.6502705,-2.1665795,-0.47825134,0.44275856,2.3782866,-2.0627151,-0.24190146,0.71628243,2.4856226,-1.9810053,-0.18593501,0.76042509,2.5547113,9.4346209,1,0.071428575,6,17,1,14,2,2,0.14285715,10,0,10.930721,8.0936155,3.7320509,4.3533711,6.3203859,4.1257162,1.9880339,2.7550015,0,0,1.2912375,6,0,-0.70119077,-0.39900458,0.000966211,2.1192324,-0.80911219,-0.16134436,0.27692175,2.2728956,-0.49173665,-0.1093714,0.31140563,2.3578424,3.9566197,2.4248829,2.4248829,3.7100215,3.7100215,-3.7076795,0,4.3732162,4.501184,0,14,14,1,0,12.071428,4.2448978,2.994329,10.719201,3.7323692,2.6129661,2.8577154,3,0,1,0,3.6087601,-4.3220501,4.5366631,0,1,6,1,1,1,0,0,0,1.0567495,-1.0567495,0.39628714,0.2444144,31.616989,22.045069,2.2522078,0,0,6.6995511,9.0455017,43.624847,0,0,35.725906,0,33.931049,0,0.73139507,0.61252904,0.18346946,0.26860496,0.38747099,0.08513549,135.26501,113.28181,33.931049,49.676102,71.659317,15.745053,0.5,1,0,0,0,0,1,0,0,0,1,0,184.94112,0,0,0,184.94112,0,3,1,1,0,0,0,3.6875999,0,7.0856161,0,50.935009,3.185575,3.0551045,7.7595162,52.929554,0,93.591179,4.5915399,7.0856161,44.880341,61.749626,3.185575,2.7567475,52.929554,0,45.954094,45.82,0.59167278,4.8073549,2.5235829,7.3327398,184.94112,206.76289,0,0,0,0,151.01007,33.931049,0,270.004,289,20,70
NC1C2CC(C1)CC2,exo-2-aminonorbornane,,3.48,7242-92-4,22.088308,1,1,0,0,1,0,0,0,21,1,2,8,7,24.481464,1.165784,0,0,7,0,0,13,0,1,0,0,0,2.1090634,-2.697742,-0.50470018,0.54122502,2.8832059,-2.7614865,-0.43743539,0.6115129,2.9636736,-2.4398854,-0.39603335,0.64893514,3.1411009,13.551691,0,0,0,22,0,9,1,0,0,22,0,5.5604777,5.1378284,4.5604777,4.5604777,3.8601735,3.6161563,3.2828231,3.2828231,3,3,0.74559438,4,0,-0.83941704,-0.34643129,0.036090314,2.5529394,-1.3635625,-0.27642059,0.11668211,2.6227729,-0.53903341,-0.20573038,0.13026145,2.7788918,2.0687079,1.4948202,0.76871485,-2.3488891,0.75119144,-0.97962439,0,0,3.3428006,0.99921775,14,3.8936751,1.0063978,4.2645812,4.8395061,1.4911243,0.62283736,4.8395061,1.4911243,0.62283736,0.90203816,1,2,1,0,1.133,-0.85276997,3.3259447,0,1,8,1,2,2,0,0,0,0.13291624,-0.13291624,0.69050539,1,67.651054,6.6995511,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.19265819,0,0,0.80734181,0,92.093102,17.742489,0,0,74.350609,0,0.5,1,0,0,0,0,1,0,0,0,1,0,92.093102,0,0,0,92.093102,0,2,0,2,0,0,1,1.1337,32.897186,0,3.9819686,0,8.8215923,0,0,0,75.473625,0,3.34234,0,0,8.8215923,3.9819686,32.897186,75.473625,0,0,26.02,0.85714841,4.1699252,1.6557591,5.6849904,92.093102,131.55141,0,0,0,0,74.350609,0,17.742489,111.188,54,5,44
O=C(O)Cc1ccccc1,phenylacetic acid,,2.5,103-82-2,21.018345,1,1,0,0,2,0,6,0,18,2,4,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,0,2,0,0,2.1712205,-2.2902071,-0.57334173,0.62157416,2.3324616,-2.3189237,-0.51115608,0.72193432,2.3587546,-2.0223064,-0.4279027,0.76381689,2.5934532,9.7036562,2,0.2,6,18,1,10,2,2,0.2,11,0,7.3973413,5.4493198,4.5938582,5.3973413,4.7876935,3.0455213,2.6177905,3.6329932,0,0,0.78879994,6,0,-0.75554788,-0.42216799,0.086499557,2.0656898,-0.88939762,-0.3243171,0.14717452,2.1604326,-0.45924628,-0.22406054,0.20072894,2.3462136,2.2445757,5.3217783,2.4709828,1.2818877,1.3912972,-1.5708199,0,4.0194964,3.8556571,-0.99423033,4.7636628,14,1.0361339,3.0733142,8.1000004,4,3.1111112,5.5951948,2.6337521,1.9686631,1.4736356,2,1,1,0,1.671,-1.41575,3.9250708,0,1,6,1,1,2,0,0,0,0.43051955,-0.43051955,0.71037847,0.60677111,0,0,15.808495,0,0,0,14.708499,81.251015,0,13.566921,0,0,13.566921,0,0.79643595,0.78029817,0.097672716,0.20356403,0.21970186,0.10589132,110.62643,108.38486,13.566921,28.275419,30.516994,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,138.90186,0,0,0,138.90186,0,3,0,1,0,0,0.60000002,1.31367,0,7.7454643,23.862217,25.385227,3.185575,18.868406,0,88.215919,0,0,3.7781799,23.862217,0,25.385227,3.185575,0,107.08433,7.7454643,0,37.299999,0.72192812,4.321928,2.4245358,6.2958374,138.90186,162.38084,0,0,0,0,97.059509,14.708499,27.133842,136.14999,126,9,44
Cc1ccc(-c2ccccc2)cc1,4-phenyltoluene,,5,644-08-6,30.881516,0,0,1,1,0,0,12,0,25,0,0,13,13,24.971138,0.99884552,0,0,13,0,0,12,0,0,0,0,0,1.8146442,-2.3035455,-0.64785534,0.69811022,2.242146,-2.1257885,-0.53807992,0.80591482,2.4348774,-1.9923391,-0.49986199,0.85431087,2.5767365,13.118484,1,0.071428575,12,26,0,14,1,1,0.071428575,14,0,9.0960121,7.6961522,7.6961522,9.0960121,6.3601732,4.4820509,4.4820509,6.3601732,0,0,0.67053652,8,0,-0.76315433,-0.38804346,0.079730876,2.249254,-0.60401905,-0.26386139,0.16445385,2.4407489,-0.47878173,-0.21605732,0.19305076,2.570369,0,2.5082581,2.5082581,4.0418377,4.0418377,-4.9718256,0,6.3194346,5.5667138,0,14,14,1,0,9.5510206,4.4814816,2.4793389,6.3616672,2.8714383,1.5365264,1.4051642,0,0,1,0,4.3348999,-4.2851801,5.6519494,0,1,12,1,2,1,0,0,0,0.031026663,-0.031026663,1,0.70421827,76.833931,0,0,0,0,0,0,148.90207,0,0,0,0,0,0,1,0.56910038,0,0,0.43089962,0,178.31052,101.47659,0,0,76.833931,0,0.5,1,0,0,0,0,1,0,0,0,1,0,178.31052,0,0,0,178.31052,0,4,0,2,0,0,0.46153846,3.66202,0,0,0,0,3.185575,0,0,165.15981,0,33.326015,5.6615,0,0,0,3.185575,6.37115,158.78867,0,33.326015,0,0.64772749,4.8073549,2.705795,7.0702243,178.31052,232.86278,0,0,0,0,178.31052,0,0,168.239,252,16,64
O=C=Nc1ccc(CC)cc1,4-ethylphenylisocyanate,,5.6500001,23138-50-3,23.743137,1,1,0,0,2,0,6,0,20,0,2,11,8,29.379911,1.4689956,0,0,9,0,0,9,0,1,1,0,0,2.1747804,-2.4193065,-0.58023626,0.59372246,2.3661368,-2.3104074,-0.45761624,0.67777425,2.4887779,-2.1581028,-0.40081394,0.77072215,2.6407576,12.116863,2,0.18181819,6,20,2,11,2,2,0.18181819,12,0,8.1044483,6.3719697,5.5165076,6.3973413,5.3637033,3.533365,2.8820274,3.7483482,0,0,0.74158078,8,0,-0.77441669,-0.4081966,0.030704184,2.1211617,-0.72867048,-0.248025,0.13102408,2.2811887,-0.51279026,-0.19080003,0.16960295,2.408752,2.9977834,1.9950274,1.9950274,3.0285063,3.0285063,-2.8759801,0,4.6288819,4.3738689,0,14,14,1,0,9.090909,4.7928996,2.8444445,5.9872522,3.0066905,1.7071978,1.6365285,2,0,1,0,3.306,-2.3043301,4.5324702,0,1,7,1,1,2,0,0,0,0.40401307,-0.40401307,0.5939551,0.51941979,76.833931,6.6995511,0,0,26.549486,0,0,33.825527,0,0,5.6825762,13.566921,0,0,0.75412542,0.32529834,0.083152041,0.2458746,0.67470163,0.16272256,123.04159,53.075027,13.566921,40.116405,110.08297,26.549486,0.5,1,0,0,0,0,1,0,0,0,1,0,163.15799,0,0,0,163.15799,0,4,1,1,0,0,0,2.21627,0,18.491173,23.862217,0,3.185575,35.653934,0,70.572739,0,36.082764,4.3601499,23.862217,16.78553,0,3.185575,2.7567475,89.441139,18.491173,33.326015,29.43,0.68403846,4.4594316,2.6623862,6.5568075,163.15799,186.23055,19.249496,0,0,0,117.35902,26.549486,19.249496,147.177,170,12,48
O=[N+]([O-])c1c2c(ccc1)cccc2,1-Nitronaphthalene,,5.3600001,86-57-7,24.971552,1,1,0,0,0,0,10,0,20,0,0,13,11,31.567797,1.5783899,0,0,10,0,0,7,0,1,2,0,0,2.0540378,-2.1865475,-0.59995538,0.65667653,2.2324064,-2.0230336,-0.48893878,0.76155615,2.4054177,-1.8782557,-0.45086971,0.82167661,2.5335078,8.9084492,1,0.071428575,11,21,1,14,0,1,0.071428575,9,0,9.2591486,6.805162,5.5414519,6.6817985,6.2876935,3.9101224,3.3213673,4.7996597,0,0,0.81375766,6,0,-0.74340403,-0.4076516,0.078571126,2.2260745,-0.80919981,-0.24288565,0.16697502,2.3982909,-0.49076888,-0.19762866,0.20258123,2.5249982,2.90944,2.9353342,2.9353342,2.9969075,2.9969075,-3.2265949,0,6.4768734,4.9168215,0,14,14,1,0,9.5510206,4.0221605,1.92,6.220736,2.5142257,1.1584901,1.2031026,3,0,1,0,3.0610001,-4.05299,4.9247165,1,1,11,1,2,1,0,0,0,0.5165953,-0.5165953,0.55717802,0.5,97.059509,22.045069,0,0,0,6.6995511,0,0,0,0,0,0,33.931049,0,0.74563777,0.21242064,0.21242064,0.25436226,0.78757936,0.041941613,119.10458,33.931049,33.931049,40.6306,125.80412,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,159.73517,0,0,0,159.73517,0,3,1,2,0,0,0,2.7479999,0,7.0856161,0,50.935009,0,0,0,128.64822,0,2.7567475,5.0602398,7.0856161,0,50.935009,0,7.9026761,123.50229,0,0,45.82,0.64772749,4.8073549,2.389801,7.1217313,159.73517,204.13324,0,0,0,0,125.80412,33.931049,0,173.17099,226,19,66
S=C1Sc2c(N1)cccc2,2-mercapto-benzothiazole,,5.3299999,149-30-4,22.553965,1,1,0,0,1,0,6,0,15,1,2,10,7,25.342234,1.6894822,0,0,7,0,0,5,0,1,0,0,2,2.0153861,-2.1752696,-0.60623544,0.69136661,2.2501168,-2.1627638,-0.49803615,0.89280474,2.4552424,-1.8247448,-0.43832219,1.0237014,2.6953504,9.5460348,0,0,6,16,1,11,0,0,0,9,0,6.9746914,6.7588906,3.809401,4.5604777,4.8601732,4.1644678,1.8273503,2.6498299,0,0,0.91679174,5,0,-0.8100509,-0.38817134,0.10976622,2.0105369,-0.98735595,-0.272883,0.33155268,2.2212598,-0.4016774,-0.17185529,0.44333699,2.4022191,2.0388069,2.8929331,0.69898021,2.360153,2.360153,-3.0043697,0,4.7894564,4.6090088,0,14,14,1,0,6.6942148,2.5599999,1.2409972,6.2102399,2.3532014,1.1322008,1.4613945,1,1,1,0,2.073,-3.45242,4.6554384,0,1,10,1,2,0,0,0,0,0.25974819,-0.25974819,0.44987336,0.66819978,78.070251,6.6995511,31.384512,0,0,0,0,0,19.760618,0,5.6825762,0,0,0,1,0.17968673,0,0,0.82031327,0,141.5975,25.443193,0,0,116.15432,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.5975,0,0,0,141.5975,0,3,0,2,0,0,0.2,2.4891,0,18.01075,0,0,0,1.5507339,0,70.572739,0,80.16832,4.85217,0,0,1.5507339,0,20.767498,70.572739,0,77.411568,44.119999,0.76016748,4.4594316,2.1091723,6.3333778,141.5975,176.93877,31.384512,0,0,5.6825762,93.878746,10.651674,37.067089,167.256,108,11,52
ClCC(=O)C,chloroacetone,,3.97,78-95-5,11.595965,1,1,0,0,1,0,0,0,10,0,1,5,3,16.854753,1.6854753,0,0,3,1,0,5,0,0,1,0,0,2.6693285,-2.2380695,-0.061917525,0.050754569,2.333308,-2.3293386,0.123,0.36944169,2.2911727,-2.0048251,0.1057,0.40835676,2.5837777,6.8440351,1,0.25,0,9,1,4,3,1,0.25,8,0,4.2844572,3.7492485,2.2071068,2.284457,2.2700555,1.8594613,0.85355341,0.98559856,0,0,0.97678632,3,0,-0.69068247,-0.22166392,-0.10924543,1.6769348,-0.87828016,-0.037,-0.001429262,1.6915188,-0.46790269,-0.054299999,0.20317774,1.924639,1.9229723,2.5075412,2.5075412,1.0008171,1.0008171,-0.89631993,0,0.68983549,2.0405042,0,14,14,1,0,5,2.25,4,5.565568,2.5869312,4.8289576,2.8795483,1,0,1,0,0.52499998,-0.69453001,2.2268095,1,1,0,1,0,1,0,0,0,0.39998212,-0.39998212,0.41858807,0.7368148,0,29.408449,0,26.57822,0,0,0,0,0,29.581947,0,0,13.566921,0,0.86314774,0.43525127,0.13685225,0.13685225,0.56474876,0,85.568619,43.148869,13.566921,13.566921,55.986671,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.135536,0,0,0,99.135536,0,2,1,0,0,0,1,0.81419998,0,5.6876111,23.862217,19.183437,0,0,0,0,0,72.474655,2.1401,23.862217,0,0,0,0,0,24.871048,72.474655,17.07,0.90438145,3,1.5219281,4.1971598,99.135536,89.56411,13.566921,0,0,0,77.1101,8.458519,13.566921,92.525002,18,2,16
Clc1c(Cl)ccc([N+](=O)[O-])c1,3 4-Dichloronitrobenzene,,4.1999998,99-54-7,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.4406667,-2.0877597,-0.62074411,0.64365238,2.2127194,-1.9779742,-0.34248102,0.95350754,2.379148,-1.8345208,-0.33234999,0.97750109,2.4736929,5.3756208,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,6.7635479,3.2320509,3.8533711,5.1090608,3.4606824,1.7380339,2.4663265,0,0,1.0747631,6,0,-0.68169057,-0.40850192,0.04453915,1.9652394,-0.80906481,-0.18396465,0.36452562,2.1497321,-0.49100384,-0.10650926,0.41971919,2.2411931,3.4119949,1.8987212,1.8987212,3.2931592,3.2931592,-3.3697598,0,4.6894059,4.1780171,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.551239,3.3638031,2.0570023,2.6149712,3,0,1,0,3.0599999,-3.6436901,4.2138591,1,1,6,1,1,1,0,0,0,0.67911088,-0.67911088,0.42546302,0.38034636,15.808495,44.684517,0,0,0,6.6995511,0,0,59.163895,0,0,0,33.931049,0,0.74651426,0.58079976,0.21168867,0.25348577,0.41920024,0.04179709,119.65691,93.09494,33.931049,40.6306,67.192558,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,160.28751,0,0,0,160.28751,0,3,1,1,0,0,0,2.9015999,0,7.0856161,0,50.935009,0,0,7.0012131,52.929554,0,81.054039,4.3116398,7.0856161,0,50.935009,7.0012131,2.7567475,52.929554,0,78.297287,45.82,0.68403846,4.4594316,2.3710012,6.6055841,160.28751,175.8313,0,0,0,0,126.35645,33.931049,0,192.00099,152,14,52
O=C(O)c1cc(O)cc(O)c1,3 5-dihydroxybenzoic acid,,3.8,1999/10/5,19.528757,0,0,2,2,4,0,6,0,17,4,8,11,6,26.325609,1.5485653,0,0,7,0,0,6,0,0,4,0,0,2.4734974,-2.1788616,-0.88367081,0.88094282,2.2058206,-2.1007159,-0.82975924,0.82573944,2.3828726,-1.876619,-0.68470001,1.0314761,2.5013564,7.517242,1,0.090909094,6,17,1,11,0,1,0.090909094,10,0,8.4307213,5.4819398,3.7320509,4.4307213,5.0922241,2.8569953,1.9820508,2.7828231,0,0,0.93708533,5,0,-0.76418877,-0.54186893,0.25106299,2.0232759,-0.85424954,-0.40519106,0.19428326,2.1758916,-0.43065318,-0.2878764,0.35236517,2.3023217,3.9317663,8.3585844,1.6424289,0.14953811,0.42494568,-0.95766878,0,4.5851541,3.8374166,-1.0064926,4.564497,14,1.0849712,3.351505,9.090909,3.5999999,2.5,6.5231295,2.4867532,1.6685418,1.474674,4,3,1,0,1.0779999,-0.63037997,3.6813622,0,1,6,1,1,1,0,0,0,0.78066134,-0.78066134,0.4155153,0.32870755,31.616989,18.017035,16.917038,0,0,0,14.708499,0,0,13.566921,27.133842,0,13.566921,0,0.79136729,0.400419,0.10010475,0.20863274,0.599581,0.10852799,107.25182,54.267685,13.566921,28.275419,81.25956,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.52725,0,0,0,135.52725,0,3,0,1,0,0,0,0.796,50.770454,7.7454643,0,25.385227,27.047791,0,0,52.929554,0,10.486856,3.67309,23.862217,50.770454,25.385227,13.672431,0,52.929554,7.7454643,0,77.760002,0.68403846,4.4594316,2.2633255,6.6190095,135.52725,158.01442,0,0,0,0,66.551064,14.708499,54.267685,154.121,150,13,52
BrC(C(=O)OCC)(C)C,Ethyl-2-bromoisobutyrate,,4.29,600-00-0,22.548723,1,1,0,0,1,0,0,0,20,0,1,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,3.6227016,-2.4926498,-0.14453886,0.045932148,2.551878,-2.5369716,-0.016203364,0.123,2.5571754,-2.2535324,0.068525597,0.1057,2.8095844,16.189278,2,0.25,0,19,1,8,2,3,0.375,18,0,7.4915638,7.4875646,4.7071066,4.7844572,3.9813805,3.6360106,1.9571068,1.9957819,0,0,1.0896026,5,0,-0.76330537,-0.29964456,-0.11406785,2.1132767,-0.89082813,-0.19076896,-0.037,2.1530027,-0.51540136,-0.099218756,-0.054299999,2.364378,2.6719646,3.8064368,3.8064368,1.8587149,1.8587149,-1.8180156,0,0.95518041,3.8147533,0,14,14,1,0,9,3.2396693,3.5555556,10.64959,3.9202633,4.3949289,4.6387997,2,0,1,0,2.029,-2.0738699,3.9966278,1,1,0,1,0,2,0,0,0,0.63652623,-0.63652623,0.44121951,0.47250834,88.225349,0,0,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.83334488,0.32322389,0.087015346,0.16665512,0.67677611,0.079639778,153.90868,59.695526,16.070677,30.779177,124.99232,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,184.68785,0,0,0,184.68785,0,3,1,0,0,0,0.33333334,1.723,0,7.7454643,34.862103,20.926258,0,0,0,0,0,145.93214,3.9639001,34.862103,0,0,0,0,0,28.671722,145.93214,26.299999,0.71696228,4,2.1991584,6.0059218,184.68785,168.83954,13.566921,0,0,0,153.90868,17.212255,13.566921,195.056,92,9,38
Clc1ccc(C(=O)N)cc1,4-chloro-benzoic acid amide,,3.5599999,619-56-7,20.402758,1,1,0,0,1,0,6,0,16,1,2,10,7,28.838741,1.8024213,0,0,7,1,0,6,0,1,1,0,0,2.3101141,-2.1874499,-0.64383626,0.70223427,2.1864035,-2.4577744,-0.53807992,0.80591482,2.3031516,-1.8616703,-0.49809793,0.85431087,2.5100088,7.2772422,1,0.1,6,16,1,10,1,1,0.1,9,0,7.5604777,5.9288931,3.809401,4.5604777,4.6983771,3.1311133,2.0713673,2.9663265,0,0,0.90336007,6,0,-0.81683558,-0.38288549,0.082029954,1.978775,-1.3703262,-0.26386139,0.2025509,2.0981686,-0.42854387,-0.21605732,0.29626524,2.2876291,2.254493,6.015233,1.5792961,1.708389,1.708389,-2.0359945,0,4.5053511,4.0229669,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.1989193,2.5212326,1.6440756,1.5628918,2,2,1,0,1.441,-2.37129,4.0917497,0,1,6,1,1,1,0,0,0,0.44834214,-0.44834214,0.66189265,0.5880248,63.233978,6.7282863,0,0,0,12.949531,0,0,29.581947,17.742489,0,0,13.566921,0,0.81560588,0.42343548,0.094343692,0.18439409,0.57656449,0.090050399,117.2867,60.891357,13.566921,26.516451,82.911797,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,143.80315,0,0,0,143.80315,0,3,0,1,0,0,0.80000001,1.4389,32.897186,5.2587838,0,0,27.047791,0,3.5006065,70.572739,0,39.148643,3.99699,23.862217,0,0,6.6861815,32.897186,70.572739,5.2587838,39.148643,43.09,0.72192812,4.321928,2.3442218,6.3056221,143.80315,165.5331,13.566921,0,0,17.742489,99.544212,12.949531,31.30941,155.584,120,11,46
n1ncc2c(c1)cccc2,phthalazine,,4.3800001,253-52-1,20.280758,1,1,0,0,2,0,10,0,16,0,2,10,8,22.490225,1.4056391,0,0,8,0,0,6,0,2,0,0,0,1.973451,-2.155478,-0.58295506,0.5929243,2.1246505,-1.9947438,-0.55029058,0.69172013,2.3151896,-1.8164703,-0.40016636,0.7717467,2.4714894,7.8792419,0,0,11,17,0,11,0,0,0,6,0,6.8115549,5.3585286,4.4641018,5.3973413,4.9663267,3.1210983,2.4047005,3.4663265,0,0,0.7557109,5,0,-0.74477571,-0.40207553,0.06121343,2.0440826,-0.85513097,-0.3036021,0.1413464,2.2073078,-0.40048814,-0.2025587,0.17953566,2.36953,4.1547565,2.6777854,2.6777854,1.492393,1.4923937,-2.1090126,0,5.2826548,3.989269,1.60E-06,14,12.797198,1.0000229,9.51E-07,6.6942148,2.9387755,1.3827161,4.1364884,1.7037853,0.76016396,0.7047689,2,0,1,0,2.132,-1.99744,4.0312595,0,1,11,1,2,0,0,0,0,0.2927154,-0.2927154,0.41728374,0.5,67.651054,0,40.59901,0,0,0,0,0,0,18.842079,0,0,0,0,1,0.14825526,0,0,0.85174477,0,127.09215,18.842079,0,0,108.25007,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.09215,0,0,0,127.09215,0,3,0,2,0,0,0.80000001,1.6298,0,33.326015,0,0,0,0,0,110.14738,0,0,3.9538,0,33.326015,0,0,5.1459289,105.00145,0,0,25.780001,0.76016748,4.4594316,2.1166077,6.3344417,127.09215,164.21887,18.842079,0,0,0,108.25007,0,18.842079,130.14999,109,12,50
O(C)c1ccc(CO)cc1,4-methoxybenzyl alcohol,,5.0100002,105-13-5,22.351931,1,1,0,0,2,0,6,0,20,1,3,10,8,27.21928,1.3609641,0,0,8,0,0,10,0,0,2,0,0,2.2137659,-2.3170321,-0.61337471,0.61922199,2.2751713,-2.2527146,-0.52742046,0.60559821,2.4318416,-2.0348876,-0.44267833,0.79100996,2.561352,12.84807,2,0.2,6,20,0,10,2,2,0.2,14,0,7.3973413,5.8719697,5.0165076,5.6902347,4.8637033,3.1035209,2.1749206,3.0412414,0,0,0.77178043,7,0,-0.79306459,-0.41475344,0.035331197,2.0868003,-0.88676023,-0.32127953,0.072943181,2.2442853,-0.49553633,-0.20902826,0.16694079,2.3675275,2.2598009,4.434319,3.2323916,1.3866538,1.3866538,-1.3995951,0,3.2524476,3.9224956,0,14,14,1,0,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,2,1,1,0,1.34,-1.20628,4.0181036,0,1,6,1,1,2,0,0,0,0.54285711,-0.54285711,0.38425627,0.60363036,65.44252,8.458519,0,35.658428,22.058474,0,0,0,0,0,0,13.566921,0,2.503756,0.74182743,0.1088146,0.1088146,0.25817257,0.8911854,0.14935799,109.55946,16.070677,16.070677,38.12915,131.61794,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,4,0,1,0,0,1,1.4539,36.385113,0,0,0,3.185575,35.383869,0,70.572739,0,26.169687,3.9121799,0,36.385113,0,8.4290028,0,91.498993,0,35.383869,29.459999,0.72192812,4.321928,2.4572477,6.2873545,147.68861,165.9617,2.503756,0,0,0,131.61794,0,16.070677,138.166,125,11,44
S=C([S-])N(CC)CC.S=C([S-])N(CC)CC.[Zn+2],ZnDEDC;zinc diethyldithiocarbamate,,5.3299999,14324-55-1,51.835861,0,0,1,3,0,4,0,1,37,0,0,17,8,63.09193,1.7051873,0,0,10,0,0,20,0,2,0,0,4,-1.167021,-2.6194813,-0.01496407,0.042660926,2.4645669,-2.6411235,-0.0025,0.123,2.4702003,-2.2995329,0.1057,0.30084485,2.7730322,30.38414,6,0.42857143,0,34,2,14,4,6,0.42857143,32,0,13.137828,17.296068,7.8284273,7.9831276,7.4374881,6.9900417,2.8284271,2.8284271,0,0,1.0246192,17,0,-1.032583,-0.26624852,-0.11733907,2.0321703,-0.95774364,-0.037,-0.002506178,2.0823603,-0.51628017,-0.054299999,0.11790771,2.3525774,16.603575,1.1100535,1.1100535,2.5845933,1.9203181,-5.0146952,0,2.5692983,9.58214,0.62522477,14,7.0411639,3.4637434,0.44695354,22.204082,14.0625,12.25,31.091585,20.103703,17.800009,36.767998,2,0,1,0,3.0639999,-6.1839399,10.447292,0,3,0,1,0,4,0,0,0,2.5280626,-2.5280626,0.79111964,0.30072054,117.6338,143.96704,0,0,0,0,36.316814,0,0,0,0,21.303349,0,62.769024,0.68483686,0.22009049,0.22009049,0.31516317,0.77990949,0.095072672,261.60083,84.072372,84.072372,120.38918,297.91766,36.316814,0,0,0,0,0,0,1,0,0,0,1,0,381.99002,0,0,0,381.99002,0,17,1,0,0,0,0.88235295,2.3175001,0,6.2486277,128.53104,73.758316,0,0,0,0,0,223.68811,8.5769997,36.316811,6.2486277,0,0,0,0,73.758316,315.90234,70.660004,0.45904541,4.8073549,1.7913121,7.6982255,381.99002,333.56784,125.53805,125.53805,36.316814,0,198.83182,21.303349,125.53805,361.94,1494,16,60
Clc1c(C(=O)O)cccc1,2-Chlorobenzoic acid,,4.1700001,118-91-2,19.437965,1,1,0,0,2,0,6,0,15,2,4,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,0,2,0,0,2.4522195,-2.1469417,-0.64205158,0.6821686,2.1787629,-2.0907273,-0.48921326,0.80709291,2.3063159,-1.8326037,-0.43882585,0.86978441,2.4905384,6.8440351,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,5.7987566,3.809401,4.5604777,4.7152143,3.0720279,2.0773504,2.9831634,0,0,0.9309895,5,0,-0.73810887,-0.43421113,0.099642545,1.9530511,-0.85404563,-0.27613497,0.25997549,2.09145,-0.40364152,-0.20224972,0.29647732,2.2579157,2.5340629,4.2756424,1.469759,1.8112837,2.1406357,-2.2595603,0,4.4558873,3.8644915,-0.99937397,3.796875,14,1.0052574,4.397367,8.1000004,3.4082839,1.9911112,6.5776882,2.6963224,1.5416498,1.7735568,2,1,1,0,2.1730001,-2.0885701,3.9333982,0,1,6,1,1,1,0,0,0,0.48290932,-0.48290932,0.67313546,0.53132463,63.233978,6.7282863,0,0,0,0,14.708499,0,29.581947,13.566921,0,0,13.566921,0,0.80001336,0.40113991,0.095956229,0.19998664,0.59886009,0.1040304,113.11113,56.71579,13.566921,28.275419,84.670761,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.38655,0,0,0,141.38655,0,3,0,1,0,0,0.69999999,2.0381999,0,7.7454643,0,25.385227,27.047791,0,3.5006065,70.572739,0,39.148643,3.84113,23.862217,0,25.385227,6.6861815,0,70.572739,7.7454643,39.148643,37.299999,0.72192812,4.321928,2.1508632,6.3392239,141.38655,162.76015,0,0,0,0,99.544212,14.708499,27.133842,156.56799,114,12,46
Clc1cc(Cl)cc(O)c1,3 5-dichlorophenol,,4.77,591-35-5,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4033213,-2.1328158,-0.67528135,0.67292982,2.1303551,-1.9236573,-0.33550924,0.98600596,2.3833613,-1.8107212,-0.32925081,1.0203836,2.4605434,5.2128282,0,0,6,13,0,9,1,0,0,7,0,6.8533711,5.947051,3.2320509,3.8533711,4.1815405,3.089551,1.7320508,2.4494898,0,0,1.0186599,4,0,-0.76197976,-0.4078384,0.037402667,1.8686148,-0.7616213,-0.12002235,0.40403664,2.1235526,-0.42908677,-0.085293293,0.40666747,2.1933429,1.395242,2.6476228,0.88750571,2.7560947,2.7621486,-2.586206,0,3.6890745,3.7015045,-0.04436788,8.3332224,14,1.1991168,0.027055297,7.1111112,2.7222223,2,7.4548569,2.872211,2.1232116,2.3791022,1,1,1,0,2.8929999,-2.4915099,3.8205972,0,1,6,1,1,0,0,0,0,0.3541972,-0.3541972,0.3742879,0.53613722,47.425484,9.0394926,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.5283584,0,0,0.47164157,0,137.65431,72.730812,0,0,64.923492,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,137.65431,0,0,0,137.65431,0,3,0,1,0,0,0,2.6989999,25.385227,0,0,0,0,0,7.0012131,52.929554,0,83.540718,3.81268,0,25.385227,0,12.244641,0,52.929554,0,78.297287,20.23,0.7642045,4.1699252,1.9591479,6.0257225,137.65431,156.05894,0,0,0,0,124.08739,0,13.566921,163.00299,84,9,42
O=C(CCCCCCCCC)C,2-Undecanone,,5.3000002,112-12-9,34.831448,0,0,1,2,1,0,0,0,34,0,1,12,10,36.812492,1.0827204,0,0,11,0,0,22,0,0,1,0,0,2.8215833,-2.7076459,0.022977512,0.034142766,2.6455307,-2.5439606,0.123,0.123,2.8113513,-2.4558411,0.1057,0.1057,2.8986802,25.008554,8,0.72727275,0,33,1,11,10,8,0.72727275,32,0,9.2342043,8.5651026,8.1568546,8.2342043,5.7700558,5.2647843,5.0606604,5.1927052,0,0,0.67672676,10,0,-0.8025865,-0.1370225,-0.12585723,2.4719794,-0.81082737,-0.037,-0.037,2.6092176,-0.53224349,-0.054299999,-0.054299999,2.688189,1.6570885,2.8428013,2.8428013,4.26475,4.26475,-3.6951373,0,0.68980438,5.2709594,0,14,14,1,0,12,9.090909,11.111111,11.07052,8.3203554,10.105963,7.675889,1,0,1,0,3.6659999,-3.74492,5.4308734,0,1,0,1,0,8,0,0,0,0.2960476,-0.2960476,0.51034415,1,140.06792,45.216946,0,8.458519,0,0,0,61.02544,0,0,0,0,13.566921,0,0.93455744,0.065442584,0.065442584,0.065442584,0.93455744,0,193.74338,13.566921,13.566921,13.566921,193.74338,0,0.5,1,0,0,0,0,1,0,0,0,1,0,207.3103,0,0,0,207.3103,0,5,1,0,0,0,1,3.7161,0,5.6876111,23.862217,0,0,0,0,0,150.94725,66.652031,5.3291001,23.862217,0,0,0,0,150.94725,5.6876111,66.652031,17.07,0.61674827,4.4594316,3.1631424,6.7693229,207.3103,218.87711,13.566921,0,0,0,185.28485,8.458519,13.566921,170.29599,277,9,44
O=C1C(C(C)(C)C)=CC(=O)C=C1C(C)(C)C,2 6-di-tert-butyl-4-benzoquinone,,4.4400001,719-22-2,39.579861,0,0,1,1,2,0,0,0,36,0,2,16,12,44.375771,1.2326603,0,0,14,0,0,20,0,0,2,0,0,2.9314837,-2.6598864,-0.11391215,0.087556161,2.6412532,-2.5742886,-0.015327609,0.16178446,2.7333858,-2.4028454,0.01843421,0.21135338,2.909956,23.78014,0,0,0,36,4,16,2,2,0.125,32,0,12.723615,10.971197,10.1547,10.723615,7.0317106,5.5629487,5.1547008,5.8770099,0,0,0.73169494,6,0,-0.79157209,-0.22808845,-0.13619462,2.6529374,-0.82199824,-0.16549534,-0.037,2.7239866,-0.53067815,-0.097125985,-0.01140865,2.904727,3.2154398,3.654103,3.654103,4.728169,4.728169,-4.0249238,0,3.7254822,6.5424938,0,14,14,1,0,14.0625,4.3491125,3.25,11.198037,3.406234,2.513808,2.3839459,2,0,1,0,2.826,-4.53894,6.4844966,0,1,6,1,1,2,0,0,0,0.57383406,-0.57383406,0.34037274,0.50057191,212.48477,0,0,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,229.40181,27.133842,27.133842,27.133842,229.40181,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,256.53564,0,0,0,256.53564,0,4,0,1,0,0,0,3.0832,0,11.375222,47.724434,0,0,6.37115,0,35.286369,0,199.95609,6.5089998,47.724434,0,0,6.37115,0,35.286369,11.375222,199.95609,34.139999,0.54356444,5,2.5098557,7.7498035,256.53564,273.54568,27.133842,0,0,0,212.48477,16.917038,27.133842,220.312,392,25,84
O=C(N(C)C)Nc1ccccc1,fenuron,,2.3399999,101-42-8,26.843515,1,1,0,0,1,0,6,0,24,1,2,12,8,36.490227,1.520426,0,0,9,0,0,12,0,2,1,0,0,2.2203875,-2.468545,-0.55123603,0.61497426,2.3711529,-2.59442,-0.4508765,0.71351552,2.3436353,-2.1675572,-0.42051992,0.74963486,2.6713955,16.716484,2,0.16666667,6,24,1,12,2,3,0.25,17,0,8.9746914,7.2422132,5.8867512,6.6902347,5.6983771,3.7328417,1.9106836,2.8164966,0,0,0.75608927,7,0,-0.84234202,-0.38970396,0.066784486,2.1537592,-1.0109365,-0.23410356,0.1490445,2.2385736,-0.49896839,-0.19087857,0.16854383,2.4477992,2.9012132,6.4229851,3.9349251,1.4636279,1.4636279,-1.8919852,0,4.5670056,4.867322,0,14,14,1,0,10.083333,4.8888888,3.515625,6.7430162,3.1344228,2.1797357,1.7612885,3,1,1,0,1.038,-1.3221999,4.8525848,0,1,6,1,1,1,0,0,0,0.73419982,-0.73419982,0.47175583,0.40433007,79.042473,6.6995511,67.79892,0,0,0,17.440542,0,0,0,5.6825762,13.566921,0,0,0.83700097,0.10119012,0.071318142,0.16299902,0.89880985,0.091680869,159.22353,19.249496,13.566921,31.007463,170.98149,17.440542,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,190.23099,0,0,0,190.23099,0,4,0,1,0,0,0.83333331,1.7801,0,25.965021,0,0,0,65.794373,0,88.215919,0,26.618963,4.9147701,23.862217,3.1243138,0,0,20.767498,88.215919,4.8299561,65.794373,32.34,0.65002245,4.5849624,2.6459539,6.8380055,190.23099,201.18259,13.566921,0,0,5.6825762,153.54094,17.440542,19.249496,164.20799,212,13,54
Oc1c2c(ncc1)cccc2,4-hydroxyquinoline,,2.8599999,611-36-9,22.409552,1,1,0,0,2,0,10,0,18,1,3,11,9,26.87784,1.4932134,0,0,9,0,0,7,0,1,1,0,0,2.0351064,-2.1779854,-0.65175503,0.69304436,2.1528957,-1.9965763,-0.57846922,0.75576955,2.3695815,-1.8426869,-0.49278784,0.86509985,2.4931958,8.9724493,0,0,11,19,0,12,0,0,0,8,0,7.6817985,5.8585286,4.9641018,5.9746914,5.3770099,3.4047713,2.6993587,3.8914115,0,0,0.77484274,5,0,-0.75986814,-0.43202046,0.11199269,2.1087544,-0.7622658,-0.29432175,0.15531677,2.2988842,-0.4272269,-0.21181653,0.23202251,2.4307539,2.8563797,4.3384662,2.2448964,1.6644126,1.7159076,-2.1195657,0,5.4925494,4.3200035,-3.17E-06,12.334704,12.837584,1.0001469,7.2932653,7.6388888,3.1640625,1.4512472,5.0309548,1.9848856,0.87101924,0.90780634,2,1,1,0,1.798,-1.61147,4.370698,0,1,11,1,2,0,0,0,0,0.43355575,-0.43355575,0.30866921,0.56210351,81.251015,6.6995511,28.758026,0,0,0,0,0,0,0,13.566921,5.6825762,0,0,0.95820349,0.14158405,0.041796528,0.041796528,0.85841596,0,130.27551,19.249496,5.6825762,5.6825762,116.70859,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.95808,0,0,0,135.95808,0,3,0,2,0,0,0.72727275,1.9404,25.385227,16.78553,0,0,0,0,0,110.14738,0,5.2434282,4.3407798,0,42.170757,0,5.2434282,4.7171016,105.43027,0,0,33.119999,0.71860999,4.5849624,2.1648667,6.6281958,135.95808,178.23618,5.6825762,0,0,0,116.70859,0,19.249496,145.161,140,15,56
Fc1c(F)c(F)c(O)c(F)c1F,Pentafluorophenol,,4.7199998,771-61-9,14.813793,1,1,0,0,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,0,6,0,5,1,0,0,1,0,0,2.8055034,-2.041384,-0.76263309,0.61211258,2.2425463,-2.0264831,-0.40109408,0.97758746,2.2756395,-1.8430079,-0.49864382,0.85426205,2.4197929,7.1082072,0,0,6,13,0,12,1,0,0,7,0,9.4641018,5.3370361,3,3.4641016,5.4641018,2.6685181,1.5,2,0,0,1.2309457,5,0,-0.73449844,-0.47689193,-0.05101594,1.9588304,-0.76191878,-0.18879081,0.40054446,2.0269735,-0.43010965,-0.21525428,0.19393083,2.1414683,2.1148357,2.6080103,0,2.5926332,2.7997334,-2.6155276,0,3.9024484,3.121727,-0.98168892,5.27074,14,1.0956976,2.3848071,10.083333,3.3950617,1.5625,7.4753623,2.4407675,1.096295,1.5204685,1,1,1,0,2.3510001,-2.4978299,2.9068627,0,1,6,1,1,0,0,0,0,1.1816953,-1.1816953,0.16860369,0.16877879,0,0,0,53.562748,0,0,0,0,0,0,73.1101,0,0,0,1,0.57715684,0,0,0.42284316,0,126.67284,73.1101,0,0,53.562748,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,126.67284,0,0,0,126.67284,0,4,0,1,0,0,0,2.0876999,25.385227,0,45.605091,0,0,0,0,0,0,80.043991,2.78968,0,100.18579,45.605091,5.2434282,0,0,0,0,20.23,0.65002245,4.5849624,2.1339197,6.9102907,126.67284,148.71085,0,0,0,0,113.10593,0,13.566921,184.06299,174,21,60
NC(c1ccccc1)c1ccccc1,aminodiphenylmethane,,3.5899999,91-00-9,32.648308,1,1,0,0,1,0,12,0,27,1,2,14,13,32.170528,1.1915011,0,0,13,0,0,13,0,1,0,0,0,1.8365897,-2.4340785,-0.64907241,0.6975807,2.3711243,-2.5113075,-0.53807992,0.80591482,2.4860039,-2.1236756,-0.49986199,0.85431087,2.6806755,13.551691,2,0.13333334,12,28,0,15,2,2,0.13333334,16,0,9.8031187,7.9282031,7.350853,8.8031187,6.8770099,4.7320509,4.3987174,6.2996597,0,0,0.70102429,8,0,-0.82184076,-0.3895849,0.079417899,2.3327978,-1.3372682,-0.26386139,0.16445385,2.4717596,-0.48086676,-0.21605732,0.19305076,2.6331103,2.0204997,3.6123929,2.5775816,1.124738,2.9950752,-3.0985973,0,6.1299067,5.8731971,0.98653978,14,5.1349378,1.0739636,2.5682871,10.515555,5.1855955,2.75,7.2358561,3.45398,1.786284,1.7851787,1,2,1,0,3.0710001,-2.8176999,5.9738955,0,1,12,1,2,2,0,0,0,0.13623239,-0.13623239,1,0.90487581,0,0,6.6995511,0,0,0,0,162.50203,0,17.742489,0,0,0,0,1,0.96416283,0,0,0.035837196,0,186.94406,180.24452,0,0,6.6995511,0,0.5,1,0,0,0,0,1,0,0,0,1,0,186.94406,0,0,0,186.94406,0,4,0,2,0,0,1,2.8302,32.897186,0,0,0,6.37115,0,0,176.43184,3.9819686,0,5.9025402,0,0,0,10.353119,32.897186,176.43184,0,0,26.02,0.61744827,4.9068904,2.7419138,7.3025255,186.94406,242.71625,0,0,0,0,169.20158,0,17.742489,183.254,307,18,68
n1c2c(nc3c1cccc3)cccc2,phenazine,,3.8900001,92-82-0,28.654345,1,1,0,0,2,0,14,0,22,0,2,14,12,29.087946,1.3221793,0,0,12,0,0,8,0,2,0,0,0,1.7054343,-2.1668186,-0.6925258,0.69619167,2.1488271,-2.0125177,-0.60506147,0.78018481,2.3172657,-1.8270792,-0.50422275,0.89069259,2.4932168,11.385656,0,0,16,24,0,16,0,0,0,8,0,9.3804693,7.5132294,6.6188021,7.9662552,6.932653,4.5491276,3.6547005,5.2996597,0,0,0.74474859,7,0,-0.73783058,-0.43848753,0.069481283,2.226356,-0.70226282,-0.322164,0.15209433,2.382179,-0.40031409,-0.21574421,0.21270888,2.5586841,3.9627328,3.1651392,3.1651392,2.6837547,2.6865876,-3.4027646,0,7.4893193,5.5936103,0.007016566,14,9.1508179,1.042676,0.004197773,9.2421875,3.8677685,1.76,5.8235974,2.3394856,1.0314344,0.97315878,2,0,1,0,2.9295299,-2.4995601,5.6339121,1,1,16,1,3,0,0,0,0,0.48463649,-0.48463649,0.20403574,0.5,126.46796,26.798204,0,0,0,0,0,0,0,0,0,11.365152,0,0,0.93096602,0.069033965,0.069033965,0.069033965,0.93096602,0,153.26616,11.365152,11.365152,11.365152,153.26616,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.63132,0,0,0,164.63132,0,4,0,3,0,0,1,2.783,0,33.57106,0,0,0,0,0,149.72202,0,0,5.7044001,0,33.57106,0,0,8.5765476,141.14548,0,0,25.780001,0.64206427,5,2.5695729,7.3165565,164.63132,231.14644,11.365152,0,0,0,153.26616,0,11.365152,180.20999,279,21,76
ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O,trichlorocyanuric acid,,5.6399999,87-90-1,17.525999,1,1,0,0,3,0,0,0,12,0,3,12,3,24,2,0,0,3,3,0,0,0,3,3,0,0,2.7875283,-2.2644897,-0.54589951,0.46679303,2.4166019,-2.5382755,-0.2015525,0.85604495,2.1885796,-1.988398,-0.22141473,0.83366287,2.676265,10.074,0,0,0,12,3,12,1,0,0,9,0,9.4641018,7.4680657,1.5,1.7320508,5.4641018,3.4752908,0,0,0,0,1.3136396,5,0,-0.66575736,-0.47545868,0.03357131,1.904475,-0.96496964,-0.34888762,0.53777707,1.8419902,-0.38159275,-0.18204489,0.44457486,2.1760807,5.5510035,0,0,3.4525945,3.4525945,-3.8980989,0,3.9844706,4.1386232,0,14,14,1,0,10.083333,3.3950617,1.5625,9.970521,3.3534031,1.542002,2.7862647,6,0,1,0,2.2479999,-2.7386,3.8124516,0,1,6,1,1,0,0,0,0,1.1801716,-1.1801716,0.31055152,0.20628947,99.480659,0,0,0,0,0,52.321629,0,0,0,0,40.700764,0,0,0.51677448,0.21142918,0.21142918,0.48322555,0.78857082,0.27179635,99.480659,40.700764,40.700764,93.022392,151.80229,52.321629,0.2,0.25,0,0,0,0,1,0,0,0,1,0,192.50305,0,0,0,192.50305,0,4,1,1,0,0,0.5,1.7273999,0,24.859507,0,0,0,0,0,0,0,188.01527,3.9263999,71.586647,10.369637,0,0,0,0,14.489868,116.42863,60.93,0.65002245,4.5849624,2.1339197,6.9102907,192.50305,176.92065,40.700764,0,0,0,99.480659,52.321629,40.700764,232.40999,174,21,60
S(=O)(=O)(O)c1ccc(O)cc1,phenol-4-sulfonic acid,,2.79,98-67-9,20.668758,0,0,2,3,4,0,6,0,17,4,8,11,6,30.467318,1.7921952,0,0,6,0,0,6,0,0,4,0,1,2.4274511,-2.2473557,-0.7500397,0.72172952,2.3370168,-2.2785993,-0.70886427,0.79770488,2.3834243,-1.9315197,-0.55913514,0.90796357,2.664746,13.035242,1,0.090909094,6,17,0,11,2,1,0.090909094,11,0,8.4831276,6.2450695,3.309401,3.9831276,4.9990187,4.2050691,1.8213673,2.6329932,0,0,1.0266626,6,0,-0.76486653,-0.44342303,0.11466871,2.0800211,-0.80383074,-0.45733598,0.16287974,2.1677036,-0.42942113,-0.21024121,0.28357467,2.3471348,4.2769766,9.0765877,2.7043924,0.88255405,0.36901015,-1.1781007,1.4474009,3.2545016,4.0254183,-1.0086893,-2.2229638,14,1.0511531,12.66575,9.090909,3.1640625,2.5,8.3703175,2.8870831,2.2628767,2.1968911,4,2,1,0,0.495,-1.073,3.9281502,0,1,6,1,1,1,0,0,0,0.84551269,-0.84551269,0.37203014,0.25844949,31.616989,0,51.588291,0,0,0,4.1846013,0,0,0,13.566921,48.024784,0,0,0.64955813,0.41341823,0.32235384,0.35044187,0.58658177,0.028088043,96.772202,61.591705,48.024784,52.209385,87.389885,4.1846013,0.5,1,0,0,0,0,1,0,0,0,1,0,148.98158,0,0,0,148.98158,0,3,0,1,0,0,0.63636363,0.073200002,48.315979,48.171688,8.583149,0,0,1.5507339,0,70.572739,0,5.2434282,3.7511401,48.171688,48.315979,1.5507339,5.2434282,0,70.572739,0,8.583149,74.599998,0.68403846,4.4594316,2.3829169,6.5980496,148.98158,163.76169,0,0,0,0,75.877098,11.512783,61.591705,174.17599,152,13,54
O=C(O)C(N)c1ccc(O)cc1,4-hydroxyphenylglycine D,,3.0599999,22818-40-2,23.587137,0,0,2,2,4,0,6,0,21,4,8,12,7,34.954453,1.6644977,0,0,8,0,0,9,0,1,3,0,0,2.366498,-2.3731248,-0.68969077,0.74786109,2.4028115,-2.5488656,-0.60484892,0.81171507,2.4303739,-2.0997581,-0.5434562,0.89274406,2.6636343,10.136863,2,0.16666667,6,21,1,12,2,2,0.16666667,14,0,9.1378279,6.266777,4.3867512,5.1378284,5.6090608,3.3833885,2.3987174,3.2996597,1,1,0.88164479,7,0,-0.80507672,-0.44651598,0.13091321,2.1728003,-1.3372505,-0.34994638,0.16517599,2.2689764,-0.47614825,-0.24423932,0.23440319,2.445173,4.9714818,8.5313501,1.9964943,-2.4314506,0.19194116,-0.94483006,0,4.2069449,4.3928542,-0.007893245,9.0994549,11.911953,1.0537295,5.7729759,10.083333,4.296875,2.7777777,7.4624853,3.0831981,1.9449564,1.9173599,4,4,1,0,-1.91873,-0.68369001,4.3422899,0,1,6,1,1,2,0,0,0,0.71475273,-0.71475273,0.45151871,0.36327097,33.825527,0,8.458519,0,6.6995511,0,14.708499,31.616989,0,31.30941,13.566921,0,13.566921,0,0.772524,0.58574873,0.088238791,0.22747603,0.41425124,0.13923724,118.77737,90.060242,13.566921,34.974972,63.692101,21.408051,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.75233,0,0,0,153.75233,0,4,0,1,0,0,0.66666669,0.57209998,58.282413,7.7454643,23.862217,25.385227,3.185575,0,0,70.572739,3.9819686,5.2434282,4.2782001,23.862217,25.385227,25.385227,12.410972,32.897186,70.572739,7.7454643,0,83.550003,0.65002245,4.5849624,2.5823689,6.8466625,153.75233,179.31483,0,0,0,0,80.600586,14.708499,58.443253,167.164,202,15,56
O=C(O)c1cc(N)cc(N)c1,3 5-diaminobenzoic acid,,3.73,535-87-5,21.458344,0,0,1,2,2,0,6,0,19,4,6,11,6,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4734974,-2.2638574,-0.60950291,0.6601783,2.220974,-2.3770616,-0.53254873,0.68845129,2.3444357,-1.9132718,-0.41227394,0.78750038,2.5570765,8.3836555,1,0.090909094,6,19,1,11,0,1,0.090909094,12,0,8.4307213,5.7422132,3.7320509,4.4307213,5.0922241,2.9871321,1.9820508,2.7828231,0,0,0.88095331,5,0,-0.81501186,-0.496014,0.17325413,2.0842097,-1.3402107,-0.40446222,0.217355,2.1983905,-0.41030791,-0.24082132,0.26985776,2.3927748,4.3169098,8.9034863,0.80846423,-0.25587586,0.017442174,-0.88005751,0,4.6953564,4.1558814,-0.99307615,4.8433652,14,1.0421966,2.9645977,9.090909,3.5999999,2.5,5.8284721,2.191004,1.451106,1.1609278,4,5,1,0,0.34999999,-0.79604,4.0014935,0,1,6,1,1,1,0,0,0,0.60162026,-0.60162026,0.53906405,0.42653182,47.425484,15.607642,0,0,0,0,14.708499,0,0,49.051899,0,0,13.566921,0,0.79855138,0.4461287,0.096657723,0.20144863,0.55387133,0.10479091,112.08503,62.61882,13.566921,28.275419,77.741623,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.36044,0,0,0,140.36044,0,3,0,1,0,0,0,0.5492,65.794373,7.7454643,0,25.385227,27.047791,0,0,52.929554,0,5.513495,4.22261,23.862217,0,25.385227,3.185575,5.513495,118.72393,7.7454643,0,89.339996,0.68403846,4.4594316,2.2633255,6.6190095,140.36044,163.56032,0,0,0,35.484978,63.033127,14.708499,62.61882,152.153,150,13,52
O=C(C(=O)c1ccccc1)c1ccccc1,benzil,,5.5599999,134-81-6,32.91193,1,1,0,0,2,0,12,0,26,0,2,16,12,33.689182,1.2957377,0,0,14,0,0,10,0,0,2,0,0,1.8539373,-2.1990821,-0.64788121,0.68368,2.2632649,-2.2094123,-0.53807992,0.78012347,2.3008909,-1.8803526,-0.481258,0.85431087,2.5738442,12.84807,3,0.17647059,12,27,2,17,0,3,0.17647059,13,0,11.380469,8.5899992,7.7735028,9.3804693,7.7876935,4.9796157,4.5713673,6.6329932,0,0,0.75372249,9,0,-0.75036722,-0.38802931,0.07636252,2.230469,-0.88102186,-0.26386139,0.16205455,2.3101428,-0.40497935,-0.21605732,0.19305076,2.5315883,3.0629587,3.8735616,3.8735616,3.8818579,3.8818579,-4.0714478,0,8.1385117,6.285881,0,14,14,1,0,12.456747,6.0743804,3.25,7.8952937,3.7189734,1.9382805,1.8351492,2,0,1,0,2.9760001,-3.7890401,6.35782,0,1,12,1,2,3,0,0,0,0.56628937,-0.56628937,0.41348365,0.5,162.50203,0,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0.78673321,0.13136509,0.13136509,0.21326682,0.86863488,0.081901722,162.50203,27.133842,27.133842,44.05088,179.41907,16.917038,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,206.5529,0,0,0,206.5529,0,5,1,2,0,0,0.75,2.7521999,0,11.375222,0,0,54.095581,0,0,176.43184,0,0,6.1545,47.724434,0,0,6.37115,0,176.43184,11.375222,0,34.139999,0.56510133,5.0874629,2.9087234,7.6952562,206.5529,265.5513,27.133842,0,0,0,162.50203,16.917038,27.133842,210.23199,448,22,78
Ic1cc(C(Cl)=O)ccc1,4-iodobenzoyl chloride,,4.8299999,1711-02-0,23.319172,1,1,0,0,1,0,6,0,14,0,1,10,8,25.651484,1.8322489,0,0,7,1,0,4,1,0,1,0,0,2.3725212,-2.1412759,-0.61650139,0.64722306,2.1560798,-2.0349815,-0.42217848,0.94743896,2.2868204,-1.8077134,-0.33307236,1.1150857,2.5355315,9.3408279,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,7.8870053,3.809401,4.5604777,4.6983771,4.1101694,2.0713673,2.9663265,0,0,1.3725863,5,0,-0.73303312,-0.3823438,0.058982655,1.9206965,-0.74208558,-0.22410941,0.37192532,2.0800054,-0.39623415,-0.15067738,0.4830727,2.313324,2.1473062,1.4006295,1.4006295,3.7713463,3.7713463,-3.9057965,0,4.4706511,4.8028574,0,14,14,1,0,8.1000004,3.4082839,2.2857144,9.2883148,3.9717467,2.6986563,3.6890833,1,0,1,0,3.71,-3.5025499,5.1125154,1,1,6,1,1,1,0,0,0,0.35470629,-0.35470629,0.71486294,0.7723015,66.274071,2.2085397,0,0,0,10.769726,0,76.57196,0,0,0,0,13.566921,0,0.85632879,0.53213429,0.080092229,0.14367124,0.46786568,0.063579008,145.05457,90.138885,13.566921,24.336647,79.252335,10.769726,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,169.39122,0,0,0,169.39122,0,3,1,1,0,0,0.1,2.6702001,0,6.0026426,1.6596429,0,27.047791,0,0,70.572739,0,95.930649,4.9342499,23.862217,0,1.6596429,3.185575,0,70.572739,6.0026426,95.930649,17.07,0.72192812,4.321928,2.2245147,6.3255587,169.39122,191.196,13.566921,0,0,0,145.05457,10.769726,13.566921,266.465,117,11,46
Clc1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl,pentachloro-nitrobenzene,,4.8899999,82-68-8,24.164,0,0,1,1,0,0,6,0,14,0,0,14,12,24.183554,1.7273967,0,0,6,5,0,0,0,1,2,0,0,2.8979475,-2.0472825,-0.6581232,0.60721517,2.2573109,-1.9241073,-0.090867147,1.2014475,2.4619064,-1.7907156,-0.11666401,1.1523359,2.5211775,3.3559999,1,0.071428575,6,14,1,14,1,1,0.071428575,7,0,11.041451,9.933177,3,3.4641016,6.3747854,4.9234886,1.5,2,0,0,1.2699802,6,0,-0.67148644,-0.41559252,-0.014507221,1.9998536,-0.80901057,-0.06240024,0.65101141,2.2520154,-0.4904438,0.099984162,0.58469802,2.3042686,4.0510607,0,0,5.7379804,5.7379804,-5.6739302,0,5.2817459,5.4714279,0,14,14,1,0,12.071428,4.2448978,2.0204082,15.506604,5.5600615,2.6857738,6.1584048,3,0,1,0,4.789,-5.84656,5.4013982,1,1,6,1,1,1,1,0,0,0.90719187,-0.90719187,0.3419953,0.28467247,0,17.587273,9.0394926,0,0,0,6.6995511,0,147.90973,0,0,0,33.931049,0,0.81116724,0.84511423,0.15769626,0.18883277,0.15488575,0.031136503,174.5365,181.84079,33.931049,40.6306,33.326317,6.6995511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,215.1671,0,0,0,215.1671,0,4,0,1,0,0,0,4.8618002,0,7.0856161,0,50.935009,0,0,17.503033,0,0,198.49997,5.81464,7.0856161,0,50.935009,17.503033,2.7567475,0,0,195.74323,45.82,0.59167278,4.8073549,2.34729,7.3631845,215.1671,232.55165,0,0,0,0,181.23605,33.931049,0,295.336,268,25,70
Clc1c([N+](=O)[O-])ccc(Cl)c1,2 4-Dichloronitrobenzene,,5.3200002,611-06-3,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.4838595,-2.0880947,-0.61413896,0.65068638,2.2176836,-1.9721204,-0.36944956,0.91482908,2.3815844,-1.8311117,-0.35412392,0.93122745,2.4747889,5.3756208,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,6.7635479,3.2320509,3.8533711,5.1090608,3.4606824,1.7380339,2.4663265,0,0,1.0747631,6,0,-0.69120413,-0.40621069,0.054293308,1.9674032,-0.80908781,-0.16576859,0.38780782,2.1517339,-0.49079531,-0.121262,0.3878324,2.2424901,3.3854923,1.6621723,1.6621723,3.3810086,3.3810086,-3.4238715,0,4.7161813,4.181612,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.551239,3.3638031,2.0570023,2.6149712,3,0,1,0,3.0599999,-3.6436901,4.2138591,1,1,6,1,1,1,0,0,0,0.67457652,-0.67457652,0.44226459,0.38287044,31.616989,24.356276,4.5197463,0,0,6.6995511,0,0,59.163895,0,0,0,33.931049,0,0.74651426,0.58079976,0.21168867,0.25348577,0.41920024,0.04179709,119.65691,93.09494,33.931049,40.6306,67.192558,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,160.28751,0,0,0,160.28751,0,3,1,1,0,0,0,2.9015999,0,7.0856161,0,50.935009,0,0,7.0012131,52.929554,0,81.054039,4.3116398,7.0856161,0,50.935009,7.0012131,2.7567475,52.929554,0,78.297287,45.82,0.68403846,4.4594316,2.3280098,6.6127062,160.28751,175.8313,0,0,0,0,126.35645,33.931049,0,192.00099,150,14,52
N1(c2ccccc2)CCOCC1,4-phenylmorpholine,,3.6199999,92-53-5,28.170309,1,1,0,0,1,0,6,0,25,0,1,12,10,34.771408,1.3908563,0,0,10,0,0,13,0,1,1,0,0,1.8148197,-2.6655087,-0.57586557,0.6113525,2.5976717,-2.7812276,-0.48326427,0.72579944,2.5132499,-2.3858969,-0.41410863,0.77972066,2.8702598,18.107691,1,0.07692308,6,26,0,13,0,1,0.07692308,20,0,8.2257681,7.0706406,6.2151785,6.9413114,5.9663267,4.3440962,2.9106836,3.8164966,0,0,0.73987478,7,0,-0.82706767,-0.38594708,0.060327768,2.3646472,-0.98589665,-0.26386139,0.14638616,2.4138155,-0.50611258,-0.18453065,0.16910811,2.6383364,2.4282641,3.636184,3.636184,1.4962343,1.4962343,-1.8858136,0,3.3090363,4.820869,0,14,14,1,0,8.5917158,4.296875,2.25,6.6040096,3.215313,1.6482878,1.7694964,2,0,1,0,1.387,-1.60377,4.9245358,0,1,12,1,2,3,0,0,0,0.59803277,-0.59803277,0.26724112,0.58657497,85.742027,0,40.59901,44.116947,0,0,0,0,0,0,0,0,0,2.503756,0.98552424,0.01447578,0.01447578,0.01447578,0.98552424,0,170.45799,2.503756,2.503756,2.503756,170.45799,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,172.96175,0,0,0,172.96175,0,4,0,2,0,0,1,1.5232,3.1243138,0,10.999887,78.731674,0,0,0,88.215919,0,2.7567475,4.9474001,10.999887,0,3.1243138,0,2.7567475,88.215919,78.731674,0,12.47,0.68129086,4.7004399,2.5500309,6.8458409,172.96175,202.89378,2.503756,0,0,0,170.45799,0,2.503756,163.22,198,14,58
O=C(OCC)CC(=O)C,ethylacetoacetate,,2.5999999,141-97-9,19.63393,1,1,0,0,2,0,0,0,19,0,2,9,4,27.226679,1.4329832,0,0,6,0,0,10,0,0,3,0,0,3.195282,-2.3944211,-0.23002243,0.056303453,2.4506047,-2.443543,-0.089676313,0.123,2.4035592,-2.1698999,0.047342893,0.1057,2.6735613,14.76407,3,0.375,0,18,2,8,3,4,0.5,16,0,7.276021,5.6389585,4.4142137,4.5689139,4.1639023,2.8152611,1.9142135,2.1009536,0,0,0.83387703,6,0,-0.76318121,-0.38215071,-0.10369655,2.016902,-0.84677804,-0.26876932,-0.037,1.9839956,-0.51367712,-0.13105057,-0.054299999,2.2289522,3.8730445,5.0594883,5.0594883,0.61260921,0.61259383,-0.9036755,0,1.6451048,3.3176634,-4.35E-05,11.361718,14,1.0004803,2.59E-05,9,4.8395061,5.8775511,7.1872501,3.7420247,4.4037552,2.9883184,3,0,1,0,0.169,-0.54654998,3.3867536,0,1,0,1,0,3,0,0,0,0.86029655,-0.86029655,0.32477176,0.34991863,29.408449,29.408449,0,46.325489,0,14.708499,0,0,0,0,0,0,27.133842,2.503756,0.70334774,0.19826007,0.19826007,0.29665226,0.80173993,0.098392189,105.14239,29.637598,29.637598,44.346096,119.85088,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,149.48848,0,0,0,149.48848,0,3,1,0,0,0,0.33333334,0.52859998,0,13.433075,58.724319,20.926258,0,0,0,0,18.868406,66.652031,3.1931,58.724319,0,0,0,0,18.868406,34.359333,66.652031,43.369999,0.71696228,4,2.4313922,5.9750462,149.48848,143.98166,27.133842,0,0,0,96.683868,25.670774,27.133842,130.14299,102,7,34
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,Hexachlorobenzene,,6.3200002,118-74-1,23.639999,0,0,1,1,0,0,6,0,12,0,0,12,12,12,1,0,0,6,6,0,0,0,0,0,0,0,2.8055034,-2.0581884,-0.70476711,0.64411432,2.1598027,-1.7911184,-0.14165232,1.2411727,2.4469874,-1.7119048,-0.16316724,1.1909693,2.509177,2.52,0,0,6,12,0,12,1,0,0,6,0,9.4641018,9.8033609,3,3.4641016,5.4641018,4.9016805,1.5,2,0,0,1.2679294,5,0,-0.64887756,-0.42333499,-0.011846246,1.8669034,-0.43413952,0.065799281,0.67710537,2.2044857,-0.33355156,0.082133621,0.59056151,2.245892,1.5909172,0,0,5.9379005,5.9379005,-5.5865898,0,4.2321668,5.2128315,0,14,14,1,0,10.083333,3.3950617,1.5625,16.265636,5.7150865,2.7184546,7.7466264,0,0,1,1,5.4460001,-5.7906199,5.2615614,0,1,6,1,1,0,1,0,0,0.48256004,-0.48256004,0.16666667,0.16666667,0,27.118479,0,0,0,0,0,0,177.49168,0,0,0,0,0,1,0.86746269,0,0,0.13253731,0,204.61015,177.49168,0,0,27.118479,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,204.61015,0,0,0,204.61015,0,4,0,1,0,0,1,5.6069999,0,0,0,0,0,0,21.003639,0,0,234.89186,5.6501999,0,0,0,21.003639,0,0,0,234.89186,0,0.65002245,4.5849624,2.1339197,6.9102907,204.61015,224.60556,0,0,0,0,204.61015,0,0,284.784,174,21,60
FC(F)(F)C(=O)c1ccc(OC)cc1,4'-methoxy-2 2 2-trifluoroacetophenone,,3.9200001,711-38-6,23.782551,1,1,0,0,2,0,6,0,21,0,2,14,11,37.302967,1.7763319,0,0,9,0,3,7,0,0,2,0,0,2.438412,-2.2549498,-0.57892293,0.53105628,2.4045825,-2.2711711,-0.50124633,0.6434378,2.3648427,-1.9848671,-0.38121521,0.71800935,2.5725989,14.135449,2,0.14285715,6,21,1,14,2,3,0.21428572,14,0,10.767585,7.2597909,5.309401,6.0604777,6.4477072,3.7048104,2.3213673,3.2550015,0,0,0.97200018,8,0,-0.78905129,-0.40449423,-0.011883525,2.141314,-0.8867929,-0.29300809,0.25373238,2.2388368,-0.48337823,-0.20209584,0.1403452,2.397177,3.093142,3.4076807,3.4076807,2.9609306,2.9609306,-2.8654943,0,4.1722932,4.4510536,0,14,14,1,0,12.071428,4.6799998,3.2727273,8.9666643,3.388696,2.3236189,2.1703784,2,0,1,0,2.3517599,-2.8231599,4.4952412,0,1,6,1,1,2,0,0,0,1.0993258,-1.0993258,0.41429755,0.29807797,65.44252,8.458519,0,35.658428,0,8.458519,9.0455017,0,0,0,35.725906,0,13.566921,2.503756,0.81228513,0.28959277,0.08985056,0.18771489,0.71040726,0.09786433,145.28537,51.796585,16.070677,33.574699,127.06349,17.504021,0.5,1,0,0,0,0,1,0,0,0,1,0,178.86008,0,0,0,178.86008,0,4,1,1,0,0,0.5714286,2.4402001,10.999887,13.447127,0,0,27.047791,35.383869,0,70.572739,0,50.123768,4.3379502,23.862217,55.880226,7.7595162,8.4290028,0,70.572739,5.6876111,35.383869,26.299999,0.59167278,4.8073549,2.7841825,7.2925968,178.86008,202.76846,16.070677,0,0,0,154.33087,8.458519,16.070677,204.14699,312,19,68
Oc1cc2c(-c3c(cccc3)C2)cc1,2-hydroxyfluorene,,5.5599999,2443-58-5,30.34993,1,1,0,0,1,0,12,0,24,1,2,14,13,28.714102,1.1964209,0,0,13,0,0,10,0,0,1,0,0,1.7615395,-2.2744715,-0.65627986,0.70903301,2.4026797,-2.1744902,-0.53985381,0.78105426,2.5639496,-1.9852917,-0.49092951,0.88092446,2.7315638,10.93207,0,0,12,26,0,16,0,0,0,14,0,9.5436058,7.6957722,7.2485585,8.5436058,6.8433366,4.7460976,4.522491,6.2659864,0,0,0.74215472,7,0,-0.76482618,-0.41406545,0.10900914,2.3845534,-0.7618438,-0.27270579,0.1535899,2.5639517,-0.46944007,-0.20944811,0.23234041,2.7023013,0.84239453,4.2751174,2.4253621,3.0499074,3.045799,-3.3953309,0,6.5125608,5.6029119,-0.015650162,8.7986307,14,1.0839254,0.009403854,9.2421875,3.5387523,1.546875,6.3596392,2.3570638,1.0047847,1.0707197,1,1,1,0,3.671,-3.9201901,5.6129189,0,1,15,1,3,0,0,0,0,0.23581074,-0.23581074,0.55377138,0.80558115,47.425484,15.808495,8.458519,0,0,0,0,72.068138,0,0,13.566921,0,0,0,1,0.54431063,0,0,0.4556894,0,157.32756,85.635056,0,0,71.692497,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,157.32756,0,0,0,157.32756,0,4,0,3,0,0,0,2.9633701,25.385227,0,0,0,6.37115,18.868406,0,129.87344,0,5.2434282,5.6348801,0,25.385227,0,11.614578,6.37115,142.3707,0,0,20.23,0.64206427,5,2.5405099,7.319962,157.32756,231.94893,0,0,0,0,143.76064,0,13.566921,182.222,274,21,78
Clc1ccc(NN)cc1,(p-chlorophenyl)hydrazine HCl,,4.8499999,1073-70-7,19.607552,1,1,0,0,1,0,6,0,16,2,3,9,7,26.838741,1.6774213,0,0,6,1,0,7,0,2,0,0,0,2.2327912,-2.2886863,-0.64229739,0.70363706,2.1653569,-2.5493116,-0.53807992,0.80591482,2.3496671,-1.9234062,-0.49986199,0.85431087,2.5223432,6.752449,1,0.11111111,6,16,0,9,1,1,0.11111111,10,0,6.6902347,5.5206447,3.309401,3.9831276,4.3256984,2.9269891,1.8213673,2.6329932,0,0,0.89451391,6,0,-0.85769755,-0.38098243,0.082904667,1.9524118,-1.4017242,-0.26386139,0.23934953,2.1342909,-0.45395273,-0.21605732,0.27220082,2.27899,2.8048239,4.2153835,0.72870708,1.1802199,1.1802199,-1.5828724,0,3.5485654,3.7617776,0,14,14,1,0,7.1111112,3.2396693,2,5.916132,2.6256013,1.5801311,1.7259338,2,3,1,0,1.265,-1.81998,3.8139868,1,1,6,1,1,1,0,0,0,0.18385868,-0.18385868,0.3874211,0.46868947,63.233978,11.219297,0,0,0,0,0,21.480953,39.002987,0,0,0,0,0,1,0.44823766,0,0,0.55176234,0,134.93721,60.48394,0,0,74.453278,0,0.5,1,0,0,0,0,1,0,0,0,1,0,134.93721,0,0,0,134.93721,0,3,1,1,0,0,1,1.6256,32.774666,17.888229,0,0,0,0,3.5006065,70.572739,0,41.905392,3.9262099,0,0,0,3.5006065,53.41964,70.572739,0,39.148643,38.049999,0.7642045,4.1699252,2.2501361,5.9860415,134.93721,151.51581,0,0,0,9.4210396,104.03522,0,30.901993,142.589,90,9,40
S(=O)(=O)(c1ccccc1)c1ccccc1,phenyl sulfone,,4.1399999,127-63-9,32.291931,1,1,0,0,2,0,12,0,25,0,2,15,12,37.857574,1.514303,0,0,12,0,0,10,0,0,2,0,1,1.9746583,-2.3474712,-0.62746847,0.71612835,2.3690331,-2.2801948,-0.53807992,0.80591482,2.4314692,-1.9746507,-0.49986199,0.85431087,2.7376316,17.40807,2,0.125,12,26,0,16,2,2,0.125,14,0,10.725768,8.814744,6.7735028,8.2257681,7.2103434,6.0461121,3.8213673,5.6329932,0,0,0.821527,8,0,-0.86073375,-0.36044037,0.090593047,2.3090689,-0.76632577,-0.26386139,0.16445385,2.3996518,-0.41393283,-0.21605732,0.19305076,2.6011438,3.1955028,5.238646,5.238646,3.0012665,3.0012665,-3.5214055,1.3542719,6.129703,6.0982709,0,14,14,1,0,11.484375,4.8884296,2.5714285,9.1178274,3.8115144,1.97539,2.3168485,2,0,1,0,2.7579999,-3.3494301,6.2052255,0,1,12,1,2,2,0,0,0,1.0078126,-1.0078126,0.27500623,0.46268222,94.850967,0,63.233978,0,0,8.3692026,0,0,6.5127993,0,0,0,0,32.016521,0.8029806,0.18796307,0.15619075,0.19701943,0.81203693,0.040828671,164.59775,38.529324,32.016521,40.385727,166.45415,8.3692026,0.5,1,0,0,0,0,1,0,0,0,1,0,204.98347,0,0,0,204.98347,0,4,0,2,0,0,1,2.5193999,0,48.171688,6.8792672,0,0,3.1014678,0,176.43184,0,0,5.83358,48.171688,0,3.1014678,0,0,176.43184,0,6.8792672,34.139999,0.59002918,5,2.7087541,7.5224242,204.98347,253.42563,32.016521,0,0,0,166.45415,6.5127993,32.016521,218.276,352,22,76
Oc1c2nc(C)ccc2ccc1,8-hydroxyquinaldine,,3.97,826-81-3,25.503138,1,1,0,0,2,0,10,0,21,1,3,12,10,30.490061,1.4519076,0,0,10,0,0,9,0,1,1,0,0,2.038645,-2.2463429,-0.68283916,0.72195274,2.2256217,-2.1172578,-0.58684975,0.77964634,2.3969607,-1.9618471,-0.51831526,0.88584912,2.5362802,11.158863,0,0,11,22,0,13,1,0,0,11,0,8.552042,6.7811785,5.8867512,6.8449349,5.7708569,3.825521,3.1547005,4.3770099,0,0,0.76292551,6,0,-0.75473285,-0.4240633,0.10710214,2.1925464,-0.76207763,-0.28607455,0.15407105,2.3692656,-0.47994933,-0.22041161,0.23814656,2.5066667,2.8910761,4.4418864,2.4483471,1.8062377,1.9421703,-2.3647883,0,5.4774189,4.7723575,-0.014163028,8.161171,8.274869,2.6490967,0.29478702,8.5917158,3.3950617,1.7013233,5.8860607,2.23598,1.0859476,1.0967596,2,1,1,0,2.0569999,-1.92486,4.8187418,0,1,11,1,2,0,0,0,0,0.43594053,-0.43594053,0.34029734,0.56790817,81.251015,36.108002,15.158071,0,0,0,0,0,0,0,13.566921,5.6825762,0,0,0.96255714,0.12683621,0.037442867,0.037442867,0.87316382,0,146.084,19.249496,5.6825762,5.6825762,132.51709,0,0.5,1,0,0,0,0,1,0,0,0,1,0,151.76659,0,0,0,151.76659,0,3,0,2,0,0,0.25,2.2488201,25.385227,16.78553,0,0,2.7567475,0,0,92.933022,0,38.569443,4.8144798,0,42.170757,0,8.0001755,4.7171016,88.215919,0,33.326015,33.119999,0.68129086,4.7004399,2.3138676,6.8807383,151.76659,196.76364,5.6825762,0,0,0,132.51709,0,19.249496,159.188,180,17,62
Clc1c(O)ccc(C(=O)OC(C)C)c1,3-chloro-4-hydroxybenzoic acid isopropyl ester,,5.0500002,37470-50-1,29.520723,1,1,0,0,2,0,6,0,25,1,3,14,10,40.068489,1.6027396,0,0,10,1,0,11,0,0,3,0,0,2.4009333,-2.4971621,-0.65733176,0.69053251,2.4868736,-2.4945679,-0.43343371,0.76705366,2.5101948,-2.2698338,-0.40480688,0.90416729,2.7150419,15.319277,2,0.14285715,6,25,1,14,2,3,0.21428572,18,0,10.715178,8.7070045,6.309401,7.0080719,6.5029078,4.5772386,3.1427345,3.9543605,0,0,0.88889289,8,0,-0.76965111,-0.39484251,0.065007173,2.2044094,-0.83247381,-0.18865222,0.16377196,2.3097394,-0.52186948,-0.15084741,0.2688165,2.4681973,3.5188208,5.4284301,3.4413362,2.6384275,2.605881,-2.8449802,0,4.6215658,5.4299912,-0.86884665,6.1788363,14,1.4748961,1.2110472,12.071428,5.1855955,3.5918367,10.452465,4.4364862,3.044785,3.3123012,3,1,1,0,2.9690001,-2.79337,5.4807119,0,1,6,1,1,2,0,0,0,0.82889038,-0.82889038,0.35673359,0.36262172,106.24239,6.7282863,16.917038,0,0,14.708499,0,0,29.581947,0,13.566921,0,13.566921,2.503756,0.84898531,0.29055431,0.07884904,0.1510147,0.70944571,0.072165668,173.03658,59.219543,16.070677,30.779177,144.59621,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,203.81575,0,0,0,203.81575,0,4,0,1,0,0,0.2857143,2.6108,25.385227,7.7454643,17.468536,0,27.047791,0,3.5006065,52.929554,0,111.04411,5.3668299,34.862103,25.385227,0,18.398258,0,52.929554,7.7454643,105.80067,46.529999,0.59167278,4.8073549,2.7930849,7.2986236,203.81575,229.00397,13.566921,0,0,0,159.46965,17.212255,27.133842,214.64799,316,18,66
Sc1cc(C)c(C)cc1,3 4-Dimethylthiophenol,,4.9499998,18800-53-8,23.64793,1,1,0,0,0,0,6,0,19,0,0,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,0,0,1,2.4091668,-2.3521504,-0.36925933,0.38802505,2.2945065,-2.1958354,-0.25066495,0.50793779,2.4591117,-2.05809,-0.16505103,0.59099185,2.6057315,13.21207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,6.5736914,5.2320509,5.8533711,4.1983771,3.4088542,2.7380338,3.621027,0,0,0.7597689,5,0,-0.76557851,-0.33447757,-0.067945361,2.1151993,-0.6120103,-0.2142249,0.042603128,2.290606,-0.47907478,-0.12439889,0.11050775,2.4234576,0.57966191,2.3093939,0.84000075,2.9860003,2.9466031,-2.6829011,0,3.3187802,4.2224317,-0.744578,6.5353479,14,1.7651114,0.81366837,7.1111112,2.7222223,1.704142,6.4160252,2.4209919,1.494592,1.7259051,0,0,1,0,3.026,-3.3506999,4.3468451,0,1,6,1,1,0,0,0,0,0.10579693,-0.10579693,0.33413288,0.47944459,94.618492,0,0,0,0,0,0,20.225574,31.384512,0,0,0,0,0,1,0.35294119,0,0,0.64705884,0,146.22858,51.610085,0,0,94.618492,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.22858,0,0,0,146.22858,0,3,1,1,0,0,0,2.59214,0,0,0,0,6.37115,1.5507339,0,52.929554,46.107109,66.652031,4.3168998,0,0,1.5507339,6.37115,0,52.929554,0,112.75914,38.799999,0.7642045,4.1699252,2.0374763,6.0213828,146.22858,168.67497,0,0,0,0,114.84406,31.384512,0,138.23399,84,10,42
NCCc1ccc(C)cc1,2-(p-tolyl)ethylamine,,4.5500002,3261-62-9,25.608309,1,1,0,0,1,0,6,0,23,1,2,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.1695135,-2.4859774,-0.4274185,0.50464147,2.4160199,-2.666177,-0.31771994,0.60867655,2.4432704,-2.2094369,-0.30115134,0.63608879,2.6941006,13.551691,2,0.2,6,23,0,10,3,2,0.2,17,0,7.3973413,6.3009648,5.7236147,6.3973413,4.8256984,3.583169,3.1749206,4.1185918,0,0,0.69142407,7,0,-0.83927274,-0.32712927,0.039138418,2.2136514,-1.3632274,-0.20467488,0.12770256,2.3167911,-0.50865006,-0.16528155,0.12285279,2.4951663,2.0477433,2.5049162,1.7401406,-0.63955885,2.1947103,-2.192699,0,3.0649538,4.3234434,0.99854356,14,4.1639309,1.011029,3.8939977,8.1000004,4,2.6508875,6.2298064,2.9756629,1.9185718,1.8537804,1,2,1,0,1.548,-1.5851901,4.4090767,0,1,6,1,1,2,0,0,0,0.19183478,-0.19183478,0.59410965,0.68297589,45.216946,0,20.299505,0,0,0,0,67.651054,0,17.742489,0,0,0,0,1,0.56585747,0,0,0.43414253,0,150.91,85.393547,0,0,65.516449,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,4,0,1,0,0,0,1.49619,32.897186,0,0,18.439579,6.37115,18.868406,0,70.572739,0,33.326015,4.3937402,0,0,0,6.37115,32.897186,89.441139,18.439579,33.326015,26.02,0.72192812,4.321928,2.4925668,6.2827125,150.91,176.60074,0,0,0,0,133.16751,0,17.742489,135.20999,127,10,44
O(C)c1c(O)cc(CO)cc1,3-hydroxy-4-methoxybenzyl alcohol,,2.76,4383/6/6,23.153931,1,1,0,0,3,0,6,0,21,2,5,11,8,30.264498,1.4411665,0,0,8,0,0,10,0,0,3,0,0,2.3824289,-2.3169377,-0.66178882,0.66239041,2.2890108,-2.2498324,-0.6315527,0.63296056,2.4701221,-2.0385432,-0.48793849,0.81025243,2.5711486,12.84807,2,0.18181819,6,21,0,11,2,2,0.18181819,15,0,8.2675848,6.2418332,4.9391575,5.5604777,5.2743869,3.2437942,2.0915873,2.8745749,0,0,0.83265799,7,0,-0.79057878,-0.43757889,0.098325022,2.125839,-0.88686824,-0.34137285,0.042752218,2.3009717,-0.49561486,-0.23393308,0.19902365,2.4000094,3.1060522,6.2602177,3.1169431,0.9010365,0.90023607,-1.1187537,0,3.4277217,4.1261268,-0.013263887,8.8715305,14,1.0730568,0.007960372,9.090909,4.1326532,2.2145329,7.1800485,3.1784728,1.6630583,2.0746899,3,2,1,0,1.067,-0.84433001,4.144958,0,1,6,1,1,2,0,0,0,0.72867638,-0.72867638,0.28635713,0.44685331,49.634022,0,8.458519,44.116947,22.058474,0,0,0,0,0,13.566921,13.566921,0,2.503756,0.75225621,0.19257002,0.10441907,0.24774382,0.80742997,0.14332473,115.77641,29.637598,16.070677,38.12915,124.26797,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,4,0,1,0,0,1,1.1595,61.77034,0,0,0,3.185575,35.383869,0,52.929554,0,31.413115,4.07866,0,61.77034,0,13.672431,0,73.855812,0,35.383869,49.689999,0.68403846,4.4594316,2.4506505,6.5951586,153.90556,173.04224,2.503756,0,0,0,124.26797,0,29.637598,154.16499,156,14,50
ClC(Cl)(Cl)C(Cl)(Cl)Cl,Hexachloroethane,,5.6599998,67-72-1,16.6,0,0,1,1,0,0,0,0,8,0,0,8,6,6.4902248,0.8112781,0,0,2,6,0,0,0,0,0,0,0,4.0203915,-2.186764,-0.078804463,-0.078804463,2.4314916,-2.2319777,0.68949997,0.68949997,2.4750524,-1.9229521,0.58530003,0.58530003,2.6950617,2.52,0,0,0,7,0,7,3,1,0.14285715,7,0,7,7.8033605,1,1,3.25,3.6516802,0.25,0.25,0,0,1.4937216,3,0,-0.59056479,-0.23880446,-0.23880446,1.6135679,-0.80008638,0.52950001,0.52950001,1.8763074,-0.3919934,0.4253,0.4253,1.97452,1.571239,0,0,4.5563836,4.5563836,-3.930429,0,0,3.506356,0,14,14,1,0,8,1.75,2.2222223,20.764238,5.1587162,7.2869682,13.389603,0,0,1,0,3.30616,-4.4060602,3.6309898,1,1,0,1,0,0,0,0,0,0.47282678,-0.47282678,0.5,0.16666667,0,0,0,0,0,0,0,0,177.49168,0,0,0,0,0,1,1,0,0,0,0,177.49168,177.49168,0,0,0,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,177.49168,0,0,0,177.49168,0,2,1,0,0,0,1,3.7268,0,0,0,0,0,0,0,0,0,234.89186,4.0580001,0,0,0,0,0,0,0,234.89186,0,0.75787848,3.8073549,1.5501993,5.7063603,177.49168,158.49004,0,0,0,0,177.49168,0,0,236.73999,58,9,38
ClC(Cl)Cl,Chloroform,,2.3399999,67-66-3,8.9667931,1,1,0,0,0,0,0,0,5,0,0,4,3,6.854753,1.3709506,0,0,1,3,0,1,0,0,0,0,0,2.3237901,-1.9368912,-0.087033011,-0.00310636,2.0721002,-1.8752456,0.40175757,0.68949997,2.2247593,-1.6440728,0.34583873,0.58530003,2.3820646,2.3532071,0,0,0,4,0,3,2,0,0,4,0,3.5773504,3.9790306,0.57735026,0.57735026,1.7320508,1.963961,0,0,0,0,1.4219949,2,0,-0.59503132,-0.24703301,-0.16154699,1.2079014,-0.68716395,0.23521386,0.52950001,1.5264932,-0.37391308,0.1944696,0.4253,1.5789586,0.87778258,0.72892159,0.72892159,2.2008309,2.2008309,-1.7293829,0,0,1.838093,0,14,14,1,0,4,1.3333334,0,11.37723,5.5037432,0,15.654337,0,0,1,0,1.73808,-1.32287,2.0173111,1,1,0,1,0,0,0,0,0,0.23641339,-0.23641339,1,0.33333334,0,0,0,0,9.1421604,0,0,0,88.745842,0,0,0,0,0,0.9066059,0.9066059,0,0.093394086,0.093394086,0.093394086,88.745842,88.745842,0,9.1421604,9.1421604,9.1421604,0.5,1,0,0,0,0,1,0,0,0,1,0,97.888,0,0,0,97.888,0,1,1,0,0,0,1,1.9864,0,0,5.3558908,0,0,0,0,0,0,117.44593,2.1347001,0,0,0,5.3558908,0,0,0,117.44593,0,0.95443398,2.5849626,1,3.5032582,97.888,83.24221,0,0,0,0,88.745842,9.1421604,0,119.378,9,0,12
O=C(CC)c1ccccc1,propiophenone,,4.3899999,93-55-0,23.309931,1,1,0,0,1,0,6,0,20,0,1,10,8,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.2869501,-2.3791533,-0.60144103,0.64883113,2.4022176,-2.3152587,-0.49271756,0.73039067,2.4820523,-2.141705,-0.45679849,0.79792911,2.6586025,11.89007,2,0.2,6,20,1,10,2,2,0.2,13,0,7.3973413,6.0021062,5.5938582,6.3973413,4.842535,3.425468,3.2213438,4.2651849,0,0,0.71391344,6,0,-0.75107002,-0.3737649,0.072112709,2.116329,-0.77808464,-0.2492294,0.15525174,2.2242658,-0.50914818,-0.20418036,0.18068588,2.3975742,1.688946,3.0831373,3.0831373,2.222887,2.222887,-2.2048893,0,3.9672279,4.1229277,0,14,14,1,0,8.1000004,4,2.2857144,5.5951948,2.6337521,1.4463648,1.4736356,1,0,1,0,2.234,-1.8989201,4.2431688,0,1,6,1,1,2,0,0,0,0.29133886,-0.29133886,0.59393674,1,110.65946,15.808495,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90863621,0.091363795,0.091363795,0.091363795,0.90863621,0,134.92648,13.566921,13.566921,13.566921,134.92648,0,0.5,1,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,1,1,0,0,0.60000002,2.2793,0,5.6876111,0,0,27.047791,0,0,88.215919,18.868406,33.326015,4.1063499,23.862217,0,0,3.185575,0,107.08433,5.6876111,33.326015,17.07,0.72192812,4.321928,2.3375406,6.3134742,148.49339,173.82779,13.566921,0,0,0,126.46796,8.458519,13.566921,134.17799,121,11,44
S=P(OC)(OC)Oc1cc(C)c([N+](=O)[O-])cc1,fenitrothion,,4.2800002,122-14-5,35.481518,1,0,0,1,3,0,6,0,29,0,3,17,10,57.722935,1.990446,0,0,9,0,0,12,0,1,5,1,1,2.5103528,-2.3659916,-0.31246454,0.27364904,2.4191151,-2.2853889,-0.12859391,0.37251684,2.6392555,-2.0767288,-0.033221461,0.54959577,2.7536278,26.462484,5,0.29411766,6,29,1,17,4,5,0.29411766,22,0,13.052042,11.286892,6.2320509,6.8533711,7.9148326,7.1337452,2.2380338,3.0436769,0,0,0.97531658,9,0,-0.71349585,-0.41385669,-0.066298552,2.3011608,-0.809268,-0.23840719,0.050505564,2.4552102,-0.49127558,-0.12434843,0.16028954,2.5701828,7.0116735,7.0644279,7.0644279,2.4229507,2.4229507,-3.4503047,1.3025106,4.4373922,6.7896681,0,14,14,1,0,15.058824,6.25,4,14.849743,6.1575823,3.9379907,5.378736,6,0,1,0,2.717,-3.7720001,6.7883029,1,1,6,1,1,5,0,0,0,1.5502996,-1.5502996,0.21490271,0.29526207,63.233978,19.836529,0,8.458519,71.316856,6.6995511,15.590208,0,0,0,13.997915,0,33.931049,33.008488,0.39660883,0.30419254,0.25158325,0.60339117,0.69580746,0.35180789,105.52694,80.937454,66.939537,160.54616,185.13565,93.606621,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,266.07309,0,0,0,266.07309,0,5,1,1,0,0,0.88235295,2.79932,6.9216304,7.0856161,56.537235,50.935009,3.185575,70.767738,0,52.929554,0,54.253326,6.6764398,20.928877,6.9216304,50.935009,8.4290028,2.7567475,52.929554,0,159.71486,105.6,0.52255934,5.0874629,3.0058494,7.8663998,266.07309,271.8512,13.997915,0,0,0,169.54544,82.529739,13.997915,277.237,540,25,82
O=C(C(=O)C)CCC,2 3-Hexanedione,,2.8299999,3848-24-6,18.83193,1,1,0,0,2,0,0,0,18,0,2,8,4,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,3.2420993,-2.4944918,-0.16308446,0.08487574,2.5105159,-2.4379787,-0.077331714,0.1432004,2.5991752,-2.2615168,-0.015879394,0.22134264,2.7509789,12.84807,3,0.42857143,0,17,2,7,3,3,0.42857143,15,0,6.5689139,5.23071,4.4142137,4.5689139,3.6807392,2.7189085,2.3106601,2.5260386,0,0,0.78055644,5,0,-0.774378,-0.24673212,-0.10971618,2.0628932,-0.90420914,-0.18714625,-0.037,2.0959721,-0.52303076,-0.11272924,0.022686673,2.2848384,3.015296,3.4273338,3.4273338,1.3790697,1.3790697,-1.3212155,0,1.6139026,3.1333768,0,14,14,1,0,8,3.9375,3.6734693,6.1857958,2.9159999,2.618449,2.2547226,2,0,1,0,0.56900001,-0.98495001,3.2198174,0,1,0,1,0,3,0,0,0,0.57658154,-0.57658154,0.36046347,0.50001103,45.216946,45.216946,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0.67244709,0.20176145,0.20176145,0.32755294,0.79823858,0.12579149,90.433891,27.133842,27.133842,44.05088,107.35093,16.917038,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,1,0,0,0,1,0.94459999,0,11.375222,47.724434,0,0,0,0,0,37.736813,66.652031,3.0596001,47.724434,0,0,0,0,37.736813,11.375222,66.652031,34.139999,0.75787848,3.8073549,2.1893919,5.6363759,134.48477,133.32027,27.133842,0,0,0,90.433891,16.917038,27.133842,114.144,70,7,30
Clc1c(Cl)ccc(N=C=O)c1,3 4-dichlorophenyl isocyanate,,5.23,102-36-3,20.582378,1,1,0,0,2,0,6,0,14,0,2,11,8,26.896597,1.9211855,0,0,7,2,0,3,0,1,1,0,0,2.319752,-2.1084504,-0.64056337,0.64578551,2.1287739,-1.8794272,-0.41854876,0.92083794,2.3823996,-1.781453,-0.36804205,0.99386966,2.4649661,6.3976212,1,0.090909094,6,14,2,11,1,1,0.090909094,6,0,8.2675848,6.8552995,3.7320509,4.5604777,5.236382,3.5232651,1.7380339,2.4663265,0,0,0.98930323,7,0,-0.70614535,-0.42447895,0.040765904,1.8981607,-0.72857571,-0.21562476,0.3806726,2.1452069,-0.38353142,-0.16089985,0.43253943,2.2303956,3.5483053,1.240809,1.240809,3.4405382,3.4405382,-3.5727491,0,5.065846,4.3330202,0,14,14,1,0,9.090909,4.1326532,2.5,8.0047197,3.5881982,2.1436124,2.6111383,2,0,1,0,3.7520001,-2.7837701,4.5130339,0,1,7,1,1,1,0,0,0,0.53917986,-0.53917986,0.44505733,0.38920665,47.425484,15.739044,0,0,26.549486,0,0,0,59.163895,0,5.6825762,13.566921,0,0,0.76139283,0.46639267,0.080694288,0.23860718,0.5336073,0.1579129,128.011,78.413391,13.566921,40.116405,89.714012,26.549486,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,168.12741,0,0,0,168.12741,0,4,1,1,0,0,0,2.9607,0,18.491173,23.862217,0,0,16.78553,7.0012131,52.929554,0,81.054039,4.4243498,23.862217,16.78553,0,7.0012131,2.7567475,52.929554,18.491173,78.297287,29.43,0.68403846,4.4594316,2.5117786,6.5841622,168.12741,186.98917,19.249496,0,0,0,122.32842,26.549486,19.249496,188.013,160,13,50
[nH]1cccc1,pyrrole,,2.1900001,109-97-7,11.473965,1,1,0,0,0,0,5,0,10,1,1,5,4,13.60964,1.3609641,0,0,4,0,0,5,0,1,0,0,0,2.2340245,-1.965297,-0.73671037,0.59976035,2.0586405,-1.8730423,-0.64291137,0.66888118,2.198611,-1.6158153,-0.59254318,0.69909602,2.3847339,6.1260352,0,0,5,10,0,5,0,0,0,5,0,3.5355339,2.809401,2.309401,2.8284271,2.5,1.5773503,1,1.5,0,0,0.71724766,2,0,-0.87334192,-0.40856051,0.097373948,1.7006197,-0.79774106,-0.30215162,0.15352327,1.8301454,-0.44784555,-0.24100538,0.14340216,1.9988383,0,2.9855771,0.58224356,0.89238203,0.89238203,-0.81609946,0,2.3738959,2.1285565,0,14,14,1,0,3.2,1.4400001,0.63999999,1.8888316,0.70649964,0.22721164,0.26689178,1,1,1,0,0.676,0.1719,2.1944911,0,1,5,1,1,0,0,0,0,0.24231696,-0.24231696,0.40828046,1,31.616989,40.59901,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.9270516,0.072948396,0.072948396,0.072948396,0.9270516,0,72.216003,5.6825762,5.6825762,5.6825762,72.216003,0,0,0,0,0,0,0,1,0,0,0,1,0,77.898575,0,0,0,77.898575,0,2,0,1,0,0,1,1.0147001,0,0,16.78553,0,0,0,0,69.71508,0,0,2.0792699,0,0,16.78553,0,0,69.71508,0,0,15.79,0.9709506,3.321928,1,4.2402239,77.898575,86.51265,0,0,0,5.6825762,72.216003,0,5.6825762,67.090996,15,0,20
S=C([S-])NCCNC(=S)[S-].[Na+].[Na+],Nabam；disodiumethylenebisdithiocarbamate,,3.4000001,142-59-6,72.040756,1,0,0,1,0,4,0,2,18,2,2,12,2,39.548874,2.1971598,0,0,4,0,0,6,0,2,0,0,4,-1.558921,-2.5625482,-0.34526402,0.71931696,2.4072044,-2.7446001,-0.201912,0.47896582,2.2562935,-2.2241628,-0.10313794,0.77094841,2.7276099,12.439242,3,0.33333334,0,15,2,9,3,5,0.55555558,13,0,7.9831276,14.313193,2.4142137,2.5689142,4.6258979,4.1565967,0.5,0.5,0,0,0.85721087,12,0,-1.0344577,-0.39840397,0.17532459,1.8685192,-1.1619643,-0.17645679,0.10750609,1.8289148,-0.5043292,-0.028641798,0.4129307,2.2566948,16.444359,0.3009184,0.3009184,3.3972332,2.9641786,-10.443363,0,2.5694261,15.690869,0.58934432,14,7.0722022,2.5134604,0.41859865,17.925926,11,18.367348,28.90131,18.506229,31.936274,44.57119,2,2,1,0,0.81199998,-4.7620401,17.461695,0,3,0,1,0,3,0,0,0,2.3798831,-2.3798831,0.4201887,0.31889135,0,62.769024,40.59901,0,0,0,134.11081,0,0,0,21.303349,11.365152,0,62.769024,0.37448257,0.28667116,0.22268108,0.62551743,0.71332884,0.40283635,124.67139,95.437523,74.134178,208.245,237.47885,134.11081,0,0,0,0,0,0,1,0,0,0,1,0,332.91638,0,0,0,332.91638,0,12,1,0,0,0,0.83333331,-0.1708,36.0215,0,226.32504,36.879158,0,0,0,0,0,90.384056,5.5933399,134.11082,0,36.0215,0,0,0,36.879158,182.59828,88.239998,0.54356444,4.1699252,2.7601793,6.6685615,332.91638,291.99585,125.53805,125.53805,134.11081,11.365152,40.59901,21.303349,136.9032,256.35001,403,7,38
BrC(Br)C#N,Dibromoacetonitrile,,4.23,3252-43-5,11.386793,1,1,0,0,1,0,0,0,6,0,1,5,2,11.509775,1.9182959,0,2,2,0,0,1,0,1,0,0,0,2.6395078,-1.9446454,-0.23132998,0.16662791,2.1050301,-1.9576863,0.061554063,0.71138525,2.2163453,-1.6356478,0.15442713,0.88004529,2.4746604,4.3332071,0,0,0,5,0,4,2,1,0.25,4,1,4.2844572,5.452486,1.0773503,1.2844571,2.2700555,2.7800689,0.28867513,0.40824831,0,0,1.6655805,3,0,-0.6122334,-0.31077483,-0.042352185,1.3180584,-0.73966527,-0.076191589,0.50912338,1.575394,-0.37603521,0.047684237,0.65962958,1.7604126,2.2130067,1.0663068,1.0663068,2.3456712,2.3456712,-2.1288912,0,1.0983123,2.4183285,0,14,14,1,0,5,2.25,4,9.7999945,5.2809615,12.035739,10.350678,1,0,1,0,1.2923599,-2.0357001,2.7016814,1,1,0,1,0,1,0,0,0,0.29882622,-0.29882622,0.68023378,0.6495654,0,20.299505,0,0,2.295876,0,0,0,87.249695,0,17.742489,0,0,0,0.98200548,0.82290298,0,0.017994512,0.17709705,0.017994512,125.29169,104.99219,0,2.295876,22.595383,2.295876,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,127.58757,0,0,0,127.58757,0,2,1,0,0,0,0.80000001,1.6258841,0,0,4.1498551,47.661102,0,0,0,0,0,91.908188,2.7255001,0,31.059357,0,20.751602,0,0,0,91.908188,23.790001,0.90438145,3,1.5219281,4.1971598,127.58757,118.77961,17.742489,0,0,0,87.249695,22.595383,17.742489,198.845,18,2,16
FC(C(=O)O)c1ccccc1,4-fluorophenylacetic acid,,2.8699999,1578-63-8,20.90855,1,1,0,0,2,0,6,0,18,2,4,11,8,29.407166,1.6337314,0,0,8,0,1,7,0,0,2,0,0,2.3553536,-2.2592914,-0.57141471,0.62221783,2.3820381,-2.2275581,-0.50549221,0.72324204,2.4354687,-2.0159454,-0.42789131,0.7638371,2.5990644,9.8134489,2,0.18181819,6,18,1,11,2,2,0.18181819,11,0,8.2675848,5.6975279,4.4641018,5.2675848,5.2152143,3.1339827,2.4880338,3.4831634,1,1,0.8730371,6,0,-0.75059974,-0.42130122,0.088908941,2.0849607,-0.86883622,-0.30086663,0.15855588,2.1987088,-0.44838399,-0.22395509,0.20093669,2.3485556,2.4947791,5.7651463,2.6459017,1.3228178,1.5149679,-1.6810993,0,4.0197339,3.8958538,-0.99975628,3.3870509,14,1.0022742,4.959713,9.090909,4.1326532,2.5,6.3992066,2.7938972,1.6294783,1.6253386,2,1,1,0,1.819,-1.6779701,3.9816387,0,1,6,1,1,2,0,0,0,0.62836486,-0.62836486,0.53759664,0.41094759,2.2085397,0,0,0,0,9.0208454,14.708499,79.042473,0,13.566921,0,11.908636,13.566921,0,0.65835345,0.81990439,0.17688553,0.34164652,0.18009564,0.16476099,94.817932,118.08495,25.475557,49.204903,25.937883,23.729345,0.5,1,0,0,0,0,1,0,0,0,1,0,144.02283,0,0,0,144.02283,0,3,0,1,0,0,0.63636363,1.8773,0,7.7454643,23.862217,25.385227,3.185575,0,0,88.215919,10.346239,14.960114,3.8037801,23.862217,14.960114,25.385227,13.531815,0,88.215919,7.7454643,0,37.299999,0.68403846,4.4594316,2.4086046,6.6027679,144.02283,168.47394,0,0,0,0,102.1805,14.708499,27.133842,154.14,156,13,50
C(c1ccccc1)c1ccccc1,diphenylmethane,,4.8699999,101-81-5,30.881516,0,0,1,1,0,0,12,0,25,0,0,13,13,24.971138,0.99884552,0,0,13,0,0,12,0,0,0,0,0,1.7073818,-2.3611155,-0.64934903,0.69734132,2.3117695,-2.2472973,-0.53807992,0.80591482,2.4352922,-2.0566268,-0.49986199,0.85431087,2.6223311,13.118484,2,0.14285715,12,26,0,14,2,2,0.14285715,14,0,8.9328747,7.4806094,7.4806094,8.9328747,6.4494896,4.5284739,4.5284739,6.4494896,0,0,0.67053652,8,0,-0.76215398,-0.38995108,0.079297833,2.2587423,-0.68763775,-0.26386139,0.16445385,2.4092393,-0.46681473,-0.21605732,0.19305076,2.5616138,0,2.5769534,2.5769534,3.9239466,3.9239466,-4.8631377,0,6.1299071,5.541266,0,14,14,1,0,9.5510206,5.0242214,3,6.3616672,3.2191904,1.8591969,1.5753398,0,0,1,0,4.1248999,-3.50126,5.6743512,0,1,12,1,2,2,0,0,0,0.052608646,-0.052608646,1,0.33811319,0,15.808495,0,0,0,0,0,162.50203,0,0,0,0,0,0,1,0.91134292,0,0,0.088657103,0,178.31052,162.50203,0,0,15.808495,0,0.5,1,0,0,0,0,1,0,0,0,1,0,178.31052,0,0,0,178.31052,0,4,0,2,0,0,1,3.27737,0,0,0,0,6.37115,18.868406,0,176.43184,0,0,5.5689998,0,0,0,6.37115,0,195.30025,0,0,0,0.64772749,4.8073549,2.7657692,7.0620117,178.31052,232.86278,0,0,0,0,178.31052,0,0,168.239,264,14,62
n1c2c(cc3c1cccc3)cccc2,acridine,,4.4099998,260-94-6,29.981136,0,0,1,1,1,0,14,0,23,0,1,14,13,27.406883,1.1916037,0,0,13,0,0,9,0,1,0,0,0,1.7054343,-2.2035244,-0.65600193,0.66454417,2.1670892,-2.0115201,-0.56246543,0.76102322,2.3706858,-1.8498307,-0.47211686,0.85080028,2.5292156,11.158863,0,0,16,25,0,16,0,0,0,9,0,9.3804693,7.6433659,7.1961522,8.6733618,6.932653,4.6792645,4.2320509,6.1161566,0,0,0.717112,7,0,-0.74484098,-0.41472304,0.066497423,2.2764325,-0.68358862,-0.28798059,0.14962626,2.4656131,-0.40031409,-0.20995273,0.20296572,2.6193964,2.110764,3.0289459,3.0289459,3.0852904,3.2609017,-3.6205275,0,7.4840021,5.7153511,0.34879079,14,7.2711554,1.9092202,0.25570956,9.2421875,3.8677685,1.76,5.8850355,2.3665502,1.0441902,0.99480236,1,0,1,0,3.579,-3.8201001,5.8001204,1,1,16,1,3,0,0,0,0,0.24535747,-0.24535747,0.33114707,1,146.69353,13.399102,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96572119,0.034278806,0.034278806,0.034278806,0.96572119,0,160.09264,5.6825762,5.6825762,5.6825762,160.09264,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.77521,0,0,0,165.77521,0,4,0,3,0,0,1,3.388,0,16.78553,0,0,0,0,0,168.22285,0,0,5.9249001,0,16.78553,0,0,9.4342031,158.78867,0,0,12.89,0.64206427,5,2.5695729,7.3165565,165.77521,237.27116,5.6825762,0,0,0,160.09264,0,5.6825762,179.222,279,21,76
O=C(C)c1ccc(OC)cc1,4-methoxyacetophenone,,4.2600002,100-06-1,24.111931,1,1,0,0,2,0,6,0,21,0,2,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.2813592,-2.2718506,-0.57973915,0.53074425,2.2788346,-2.254863,-0.50329566,0.63447982,2.3737876,-1.9874803,-0.38122767,0.71797711,2.5690114,13.80607,2,0.18181819,6,21,1,11,1,2,0.18181819,14,0,8.2675848,6.6258979,5.809401,6.5604777,5.236382,3.3878639,2.5713673,3.5436769,0,0,0.75937784,7,0,-0.78911418,-0.40493873,-0.011965314,2.1092815,-0.88675714,-0.29332495,0.12661594,2.2366831,-0.48338351,-0.20209637,0.1403404,2.3957818,2.5926795,4.2469563,4.2469563,1.9098611,1.9098611,-2.039537,0,4.1707964,4.330358,0,14,14,1,0,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,2,0,1,0,1.715,-1.74753,4.4070063,0,1,6,1,1,2,0,0,0,0.61901093,-0.61901093,0.29263878,0.5293684,65.44252,37.86697,0,44.116947,0,0,0,0,0,0,0,0,13.566921,2.503756,0.90170664,0.098293334,0.098293334,0.098293334,0.90170664,0,147.42644,16.070677,16.070677,16.070677,147.42644,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,1,1,0,0,0.72727275,1.8978,10.999887,5.6876111,0,0,27.047791,35.383869,0,70.572739,0,38.569443,4.29985,23.862217,10.999887,0,8.4290028,0,70.572739,5.6876111,68.709885,26.299999,0.68403846,4.4594316,2.5410447,6.5738969,163.49712,184.48918,16.070677,0,0,0,138.96791,8.458519,16.070677,150.177,162,13,50
O=[N+]([O-])c1ccc(COC(=O)C)cc1,4-nitrobenzyl acetate,,4.3200002,619-90-9,26.149137,1,1,0,0,1,0,6,0,23,0,1,14,9,38.983276,1.694925,0,0,9,0,0,9,0,1,4,0,0,2.1760948,-2.3172388,-0.50777817,0.49582237,2.3456686,-2.2581687,-0.39006242,0.60112697,2.4492853,-2.0659325,-0.31768245,0.6817739,2.5957592,13.968863,3,0.21428572,6,23,2,14,2,4,0.2857143,15,0,10.552042,7.5967145,5.5165076,6.2675848,6.5922241,3.9605992,2.6749206,3.6185918,0,0,0.88057244,9,0,-0.74662346,-0.410891,0.025791008,2.1811967,-0.82964808,-0.26154321,0.11122128,2.2887843,-0.49219558,-0.18899165,0.18760051,2.4278769,5.2589426,5.5675988,5.5675988,1.8862972,1.8862972,-2.4398904,0,5.2053051,4.9915566,0,14,14,1,0,12.071428,5.7777777,4.3878117,8.6067991,4.00069,2.9705005,2.4595096,5,0,1,0,1.908,-2.5641999,4.9468913,1,1,6,1,1,3,0,0,0,1.0772468,-1.0772468,0.26736337,0.27517778,33.825527,35.645023,29.408449,22.058474,0,21.408051,0,0,0,0,0,0,50.001724,0,0.62874556,0.2599555,0.2599555,0.37125447,0.74004447,0.11129896,120.93748,50.001724,50.001724,71.409775,142.34552,21.408051,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,192.34724,0,0,0,192.34724,0,5,1,1,0,0,0.71428573,1.9243,0,14.83108,34.862103,50.935009,3.185575,0,0,70.572739,0,57.009022,4.87714,41.94772,0,50.935009,3.185575,2.7567475,91.498993,7.7454643,33.326015,72.120003,0.59167278,4.8073549,2.9890025,7.2583089,192.34724,211.34206,13.566921,0,0,0,127.63702,51.143303,13.566921,195.174,347,16,64
Fc1cc(F)cc(O)c1,3 5-difluorophenol,,3.49,2713-34-0,15.143172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,0,2,4,0,0,1,0,0,2.4033213,-2.1126733,-0.70803368,0.65518039,2.155916,-1.9884508,-0.47511175,0.89655083,2.3072612,-1.8400737,-0.49925536,0.85428637,2.4231672,6.7788281,0,0,6,13,0,9,1,0,0,7,0,6.8533711,4.4351935,3.2320509,3.8533711,4.1815405,2.333622,1.7320508,2.4494898,0,0,0.96649152,4,0,-0.75991136,-0.44734573,0.020028016,1.8894057,-0.76177067,-0.24010549,0.29570508,2.0391581,-0.42925394,-0.21566439,0.19349518,2.1444151,1.5453522,3.9843814,1.9786382,1.5972267,1.5903758,-1.5144914,0,3.5279627,2.9509504,-0.036391988,8.4228945,14,1.1691805,0.02210024,7.1111112,2.7222223,2,5.0458069,1.8366838,1.2840464,1.0297279,1,1,1,0,2.0150001,-1.61289,2.958343,0,1,6,1,1,0,0,0,0,0.59785783,-0.59785783,0.24160108,0.34126347,0,47.425484,26.50021,0,0,0,0,0,0,0,13.566921,23.817272,0,0,0.78602737,0.33585688,0.21397264,0.21397264,0.66414309,0,87.492615,37.384193,23.817272,23.817272,73.925697,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,111.30988,0,0,0,111.30988,0,3,0,1,0,0,0,1.6704,25.385227,0,18.242037,0,0,0,0,52.929554,0,35.163654,2.8022799,0,55.305454,18.242037,5.2434282,0,52.929554,0,0,20.23,0.7642045,4.1699252,1.9591479,6.0257225,111.30988,130.43156,0,0,0,0,97.742966,0,13.566921,130.093,84,9,42
Clc1ccc(C=C)cc1,4-chlorostyrene,,5,1073-67-2,20.927551,1,1,0,0,0,0,6,0,16,0,0,9,9,20.348516,1.2717823,0,0,8,1,0,7,0,0,0,0,0,2.239764,-2.1855829,-0.64477682,0.70139629,2.1346316,-1.9841857,-0.53807992,0.83481067,2.3451741,-1.8390791,-0.49986199,0.85431087,2.4882665,8.0724487,1,0.11111111,6,16,1,9,1,1,0.11111111,9,0,6.6902347,5.7277517,4.5938582,5.6902347,4.3256984,3.0852373,2.5182905,3.7483482,0,0,0.78707409,6,0,-0.75428003,-0.38409764,0.081606187,1.9561732,-0.54954475,-0.26386139,0.2632288,2.1625795,-0.39191416,-0.21605732,0.30265108,2.2889729,0.24924743,1.4433745,1.4433745,3.2018449,3.2018449,-2.7951839,0,4.1920156,3.9232528,0,14,14,1,0,7.1111112,3.2396693,2,5.7140007,2.5228431,1.5105628,1.6017253,0,0,1,0,3.332,-3.2158599,4.0865998,0,1,6,1,1,1,0,0,0,0.082244456,-0.082244456,0.7012217,1,110.65946,4.5197463,0,0,0,0,0,0,29.581947,0,0,0,0,0,1,0.20435004,0,0,0.79564995,0,144.76115,29.581947,0,0,115.17921,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.76115,0,0,0,144.76115,0,3,0,1,0,0,0,2.983,0,0,0,0,3.185575,0,3.5006065,70.572739,17.643185,71.249435,4.1543002,0,0,0,6.6861815,0,70.572739,17.643185,71.249435,0,0.7642045,4.1699252,2.2501361,5.9860415,144.76115,167.12657,0,0,0,0,144.76115,0,0,138.597,90,9,40
Nc1c(C)c(C)ccc1,2 3-dimethylaniline,,3.26,87-59-2,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4796133,-2.3717134,-0.31092429,0.39738524,2.3076918,-2.358398,-0.20597519,0.50108206,2.4645314,-2.0671034,-0.18066508,0.53946298,2.6232591,11.365277,0,0,6,20,0,9,1,0,0,14,0,6.8533711,5.809401,5.2320509,5.8533711,4.2152143,3.032692,2.7440169,3.6378639,0,0,0.69648081,4,0,-0.81200254,-0.29659927,0.004572489,2.1551485,-1.3344458,-0.1607054,0.10218424,2.3101454,-0.47911313,-0.13428,0.095337212,2.4554877,0.99721736,3.5866995,0.98078734,1.9329251,1.9329251,-1.8021822,0,3.3093622,3.9018743,0,14,14,1,0,7.1111112,2.7222223,1.4693878,4.9395695,1.7919974,0.91730928,0.98352176,1,2,1,0,1.826,-1.74015,3.91839,1,1,6,1,1,0,0,0,0,0.14275105,-0.14275105,0.46064946,0.70567942,90.433891,6.6995511,0,0,0,0,0,20.225574,0,17.742489,0,0,0,0,1,0.28103361,0,0,0.71896636,0,135.1015,37.968063,0,0,97.133438,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.88564,32.897186,0,0,0,6.37115,0,0,52.929554,0,69.408775,4.0328398,0,0,0,6.37115,2.7567475,85.826744,0,66.652031,26.02,0.7642045,4.1699252,1.9031855,6.0367746,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,82,11,42
O=C(C)c1cnccc1,3-acetylpyridine,,3.0599999,350-03-8,18.889551,1,1,0,0,2,0,6,0,16,0,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.2906082,-2.2031937,-0.57565266,0.63421839,2.2623248,-2.1935835,-0.48499036,0.70865864,2.2913406,-1.9436147,-0.43893528,0.77934271,2.5360386,9.9304485,1,0.11111111,6,16,1,9,1,1,0.11111111,9,0,6.6902347,5.1648631,4.309401,4.9831276,4.3045306,2.7145388,1.9940169,2.7271802,0,0,0.76475644,5,0,-0.74473906,-0.35178587,0.076158978,1.9683218,-0.77802771,-0.2551915,0.15058352,2.0387864,-0.46788993,-0.20016101,0.17580196,2.2496347,3.6455359,3.4227993,3.4227993,1.2754836,1.2763776,-1.6381555,0,3.9650514,3.545795,0.002084549,14,9.6800814,1.015063,0.001244032,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,2,0,1,0,0.52600002,-0.43900999,3.6301837,0,1,6,1,1,1,0,0,0,0.53349912,-0.53349912,0.32800299,0.54596925,31.616989,51.916496,20.299505,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.85366166,0.14633837,0.14633837,0.14633837,0.85366166,0,112.29151,19.249496,19.249496,19.249496,112.29151,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.541,0,0,0,131.541,0,3,1,1,0,0,0.66666669,1.2842,0,22.473141,0,0,27.047791,0,0,69.71508,0,33.326015,3.42415,23.862217,16.78553,0,3.185575,0,69.71508,5.6876111,33.326015,29.959999,0.7642045,4.1699252,2.1498685,6.0047355,131.541,149.1756,19.249496,0,0,0,103.83299,8.458519,19.249496,121.139,88,9,40
C(#Cc1ccccc1)C,1-phenyl-1-propyne,,4.8899999,673-32-5,21.174343,1,1,0,0,0,0,6,0,17,0,0,9,9,16.957542,0.99750257,0,0,9,0,0,8,0,0,0,0,0,2.136615,-2.1523626,-0.59419811,0.6475116,2.1031868,-1.9938002,-0.4900265,0.74854559,2.2651334,-1.8421005,-0.44678473,0.79941738,2.4315941,8.745656,1,0.11111111,6,17,0,9,1,1,0.11111111,10,1,6.5270977,5.3867512,5.3867512,6.5270977,4.4318519,2.9106836,2.9106836,4.4318519,0,0,0.6482805,6,0,-0.74754608,-0.36982584,0.072483167,1.925162,-0.60962635,-0.25023052,0.15450408,2.0757432,-0.47035587,-0.1835297,0.18116948,2.2399182,0,2.4908898,2.4908898,2.7184153,2.7184153,-3.1317394,0,4.3340168,3.8222492,0,14,14,1,0,7.1111112,3.9200001,2.3801653,4.4152365,2.2650895,1.2802657,1.1112118,0,0,1,0,3.1208999,-2.6074901,3.9899015,0,1,7,1,1,1,0,0,0,0.14971979,-0.14971979,0.60326344,0.5702337,81.251015,29.408449,0,0,0,0,0,0,31.616989,0,0,0,0,0,1,0.22222222,0,0,0.77777779,0,142.27646,31.616989,0,0,110.65946,0,0.5,1,0,0,0,0,1,0,0,0,1,0,142.27646,0,0,0,142.27646,0,3,0,1,0,0,0,2.058008,0,0,0,34.061146,3.185575,0,0,88.215919,0,33.326015,3.8994,0,0,0,37.246723,0,88.215919,0,33.326015,0,0.7642045,4.1699252,2.3334491,5.9761019,142.27646,166.74727,0,0,0,0,142.27646,0,0,116.16299,94,8,38
Sc1c(C)ccc(C)c1,2 5-Dimethylthiophenol,,4.6599998,4001-61-0,23.64793,1,1,0,0,0,0,6,0,19,0,0,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,0,0,1,2.4091668,-2.3305161,-0.30125904,0.36559907,2.2750175,-2.1656165,-0.26683557,0.42890191,2.4514608,-2.0319591,-0.12744506,0.53950149,2.5937963,13.21207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,6.5736914,5.2320509,5.8533711,4.1983771,3.4088542,2.7380338,3.621027,0,0,0.7597689,5,0,-0.75961214,-0.30956373,-0.050778858,2.1029119,-0.60795331,-0.22029044,0.028197208,2.2833886,-0.4825936,-0.089852296,0.093322679,2.415246,0.58232671,2.2954252,0.8240217,2.7345157,2.6964607,-2.5841844,0,3.3187649,4.2224298,-0.7471143,6.5295372,14,1.7602983,0.81961781,7.1111112,2.7222223,1.704142,6.4160252,2.4209919,1.494592,1.7259051,0,0,1,0,3.026,-3.03725,4.3468451,0,1,6,1,1,0,0,0,0,0.096415929,-0.096415929,0.32739094,0.5294764,78.809998,0,0,0,0,0,0,36.034069,31.384512,0,0,0,0,0,1,0.46104929,0,0,0.53895074,0,146.22858,67.418579,0,0,78.809998,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.22858,0,0,0,146.22858,0,3,1,1,0,0,0,2.59214,0,0,0,0,6.37115,1.5507339,0,52.929554,46.107109,66.652031,4.3168998,0,0,1.5507339,6.37115,0,52.929554,0,112.75914,38.799999,0.7642045,4.1699252,2.0374763,6.0213828,146.22858,168.67497,0,0,0,0,114.84406,31.384512,0,138.23399,84,10,42
Fc1ccc(C=O)cc1,4-fluorobenzaldehyde,,3.26,459-57-4,17.012964,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,0,1,5,0,0,1,0,0,2.239764,-2.135416,-0.62219298,0.64588386,2.1561651,-2.0548947,-0.47524115,0.7911213,2.2566297,-1.8348179,-0.46249285,0.80677092,2.4618857,7.6270351,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,4.6729641,3.8867514,4.6902347,4.3256984,2.5347269,2.1100423,3.0412414,0,0,0.83346665,6,0,-0.71507823,-0.41026792,0.056169461,1.923726,-0.77309799,-0.23867513,0.22436745,2.0304003,-0.40355241,-0.20399046,0.18153298,2.2106562,2.0224156,3.1906149,3.1906149,1.8827882,1.8827882,-1.8589212,0,4.1160908,3.2743089,0,14,14,1,0,7.1111112,3.2396693,2,4.5687742,1.9479724,1.1259494,0.98887181,1,0,1,0,1.9859999,-1.6859699,3.3777201,0,1,6,1,1,1,0,0,0,0.48731652,-0.48731652,0.4804951,0.58102828,65.44252,0,9.0208454,0,22.058474,0,0,0,0,0,0,11.908636,13.566921,0,0.61036849,0.20882049,0.20882049,0.38963154,0.79117948,0.18081103,74.463364,25.475557,25.475557,47.534031,96.521835,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,121.99739,0,0,0,121.99739,0,3,1,1,0,0,0.77777779,1.6382,0,0,29.266239,0,27.047791,0,0,70.572739,0,14.960114,3.17875,23.862217,14.960114,9.1210184,3.185575,0,70.572739,0,20.14522,17.07,0.7642045,4.1699252,2.2501361,5.9860415,121.99739,142.86594,13.566921,0,0,0,86.372002,22.058474,13.566921,124.114,90,9,40
O=C(O)CCCCCCCCC,n-decanoic acid,,3.9200001,334-48-5,32.53986,0,0,1,2,2,0,0,0,32,2,4,12,9,38.342155,1.1981924,0,0,10,0,0,20,0,0,2,0,0,2.8215833,-2.7052126,-0.33624494,0.31047317,2.6447833,-2.5410824,-0.27668911,0.30315164,2.8100064,-2.454659,-0.16735956,0.42282993,2.8951876,22.82214,8,0.72727275,0,31,1,11,9,8,0.72727275,30,0,9.2342043,8.0123158,7.1568542,7.2342043,5.7700558,4.9883909,4.5606604,4.615355,0,0,0.73329741,10,0,-0.8025527,-0.32364377,0.017136179,2.4453585,-0.87253505,-0.20138122,0.012818376,2.5819218,-0.53218883,-0.17221682,0.11750204,2.6579762,2.2712839,4.9888067,2.181432,3.468581,3.5481617,-3.177253,0,0.95450443,5.0322123,-0.99028295,4.991776,14,1.0562209,2.7625506,12,9.090909,11.111111,11.07052,8.3203554,10.105963,7.675889,2,1,1,0,3.49,-3.40205,5.1380539,0,1,0,1,0,8,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,140.06792,15.808495,0,0,0,0,14.708499,61.02544,0,13.566921,0,0,13.566921,0,0.85699171,0.13723454,0.068617269,0.14300829,0.86276543,0.074391022,169.44333,27.133842,13.566921,28.275419,170.5849,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,197.71875,0,0,0,197.71875,0,5,0,0,0,0,0,3.2117,0,7.7454643,23.862217,25.385227,0,0,0,0,150.94725,33.326015,5.02458,23.862217,0,25.385227,0,0,150.94725,7.7454643,33.326015,37.299999,0.61674827,4.4594316,3.1631424,6.7693229,197.71875,207.43016,0,0,0,0,155.8764,14.708499,27.133842,172.26799,277,9,44
O=C(O)C(N)Cc1ccccc1,phenylalanine DL,,2.5799999,150-30-1,25.878723,1,1,0,0,3,0,6,0,23,3,6,12,8,35.458851,1.5416893,0,0,9,0,0,11,0,1,2,0,0,2.2183652,-2.4808357,-0.60547888,0.65829158,2.5038741,-2.7320535,-0.50191927,0.76282507,2.4208169,-2.2287412,-0.46320969,0.8071577,2.7480395,12.323277,3,0.25,6,23,1,12,3,3,0.25,16,0,8.9746914,6.6040206,5.1712084,5.9746914,5.6983771,3.7222247,2.9611604,3.9663265,1,1,0.80783474,7,0,-0.81084716,-0.38727313,0.072513007,2.2382283,-1.3634665,-0.36119434,0.15572067,2.2742469,-0.49901792,-0.21692224,0.18146576,2.502497,4.1357961,6.9789481,2.4012201,-1.7157596,0.86886644,-1.4183213,0,4.0195208,4.6419768,-0.003278148,9.4804688,11.728443,1.0233464,5.71664,10.083333,4.8888888,3.515625,7.4624853,3.5079942,2.4615855,2.1815295,3,3,1,0,-1.52273,-1.10711,4.6882882,0,1,6,1,1,3,0,0,0,0.55881262,-0.55881262,0.57065523,0.46529022,0,15.808495,0,6.6995511,0,0,14.708499,81.251015,0,31.30941,0,0,13.566921,0,0.82689637,0.77215832,0.083057411,0.17310363,0.22784168,0.09004622,135.06847,126.12734,13.566921,28.275419,37.216545,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.34389,0,0,0,163.34389,0,4,0,1,0,0,0,0.64096999,32.897186,7.7454643,27.844185,25.385227,3.185575,18.868406,0,88.215919,0,0,4.5757198,23.862217,0,25.385227,7.1675434,32.897186,107.08433,7.7454643,0,63.32,0.65002245,4.5849624,2.6459539,6.8380055,163.34389,190.7618,0,0,0,0,103.75906,14.708499,44.876331,165.192,212,13,54
Clc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1,2 4-Dinitrochlorobenzene,,5.0700002,97-00-7,20.148378,1,1,0,0,0,0,6,0,16,0,0,13,9,33.735336,2.1084585,0,0,6,1,0,3,0,2,4,0,0,2.5624354,-2.0755141,-0.58216965,0.64232963,2.2879765,-2.0210924,-0.38980702,0.82615101,2.3964055,-1.8744768,-0.36716115,0.86405349,2.4873538,6.2116208,2,0.15384616,6,16,2,13,1,2,0.15384616,8,0,10.008072,6.8933644,3.2320509,3.8533711,6.0197444,3.482491,1.7380339,2.4663265,0,0,1.0857102,6,0,-0.67780912,-0.41832727,0.065037943,2.0811851,-0.81282222,-0.17235646,0.26277843,2.2012844,-0.49522686,-0.14140707,0.31680036,2.3011279,5.9272099,2.7570353,2.7570353,2.8099794,2.8099794,-3.2740257,0,5.6809735,4.4288244,0,14,14,1,0,11.076923,4.4814816,2.7210884,8.5823393,3.3909965,2.0178041,2.2386677,6,0,1,0,2.4030001,-3.69963,4.2369061,1,1,6,1,1,2,0,0,0,1.1089737,-1.1089737,0.27453077,0.23291397,15.808495,23.864563,4.5197463,15.808495,0,6.6995511,6.6995511,0,29.581947,0,0,0,67.862099,0,0.52435565,0.57036704,0.39721569,0.47564438,0.42963293,0.078428671,89.583244,97.444046,67.862099,81.2612,73.400398,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,170.84444,0,0,0,170.84444,0,3,1,1,0,0,0,2.1564,0,14.171232,0,101.87002,0,0,3.5006065,52.929554,0,44.66214,4.4760799,14.171232,0,101.87002,3.5006065,5.513495,52.929554,0,39.148643,91.639999,0.6193822,4.7004399,2.4961061,7.1105013,170.84444,183.7774,0,0,0,0,102.98235,67.862099,0,202.55299,240,18,62
O=[N+]([O-])c1cc([N+](=O)[O-])cc(N)c1,3 5-dinitroaniline,,3.9100001,618-87-1,20.401964,1,1,0,0,0,0,6,0,18,1,1,13,8,35.184345,1.9546859,0,0,6,0,0,5,0,3,4,0,0,2.5586171,-2.1724281,-0.52959663,0.44352505,2.2982867,-2.3258791,-0.30755565,0.55613577,2.3962579,-1.9143356,-0.22341654,0.66048968,2.521009,7.3180351,2,0.15384616,6,18,2,13,0,2,0.15384616,10,0,10.008072,6.3368216,3.2320509,3.8533711,6.0029078,3.1982362,1.7320508,2.4494898,0,0,1.019224,6,0,-0.80713183,-0.44757599,0.07648848,2.1364112,-1.3343136,-0.2216609,0.15988292,2.2343349,-0.49550107,-0.14783321,0.29175663,2.3603899,6.6234279,5.8684511,2.6508994,1.2315385,1.2315385,-2.143784,0,5.6804237,4.3560557,0,14,14,1,0,11.076923,4.4814816,3,7.234879,2.8100429,1.8162252,1.5638707,7,2,1,0,1.215,-2.6862199,4.0240669,1,1,6,1,1,2,0,0,0,1.1331624,-1.1331624,0.26055333,0.22794187,0,46.372608,0,15.808495,0,13.399102,0,0,17.742489,0,0,0,67.862099,0,0.49585071,0.53109592,0.42102048,0.50414932,0.46890408,0.083128825,79.923592,85.604584,67.862099,81.2612,75.580208,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,161.18478,0,0,0,161.18478,0,4,1,1,0,0,0,1.0852,32.897186,14.171232,0,101.87002,0,0,0,52.929554,0,8.2702427,4.4163198,14.171232,0,101.87002,0,8.2702427,85.826744,0,0,117.66,0.6193822,4.7004399,2.4780464,7.1144409,161.18478,174.72409,0,0,0,17.742489,75.580208,67.862099,17.742489,183.123,240,17,62
O=C(CC(=O)C)CCCCC,2 4-Nonanedione,,4.5,6175-23-1,28.112688,1,0,0,1,2,0,0,0,27,0,2,11,7,33.852638,1.2538013,0,0,9,0,0,16,0,0,2,0,0,3.1728683,-2.6269715,-0.17536478,0.15285461,2.5985558,-2.5097857,-0.087127991,0.2012593,2.730902,-2.3819218,-0.038115583,0.26684973,2.8455782,19.407312,6,0.60000002,0,26,2,10,8,6,0.60000002,24,0,8.6902342,7.3520303,6.5355339,6.6902347,5.1639023,4.1760154,3.767767,4.009202,0,0,0.7416358,8,0,-0.79642063,-0.23751095,-0.078604721,2.3171594,-0.82457012,-0.12651719,-0.026348637,2.3990822,-0.53079045,-0.11190085,0.030166425,2.5370266,3.196846,4.277812,4.277812,2.2900796,2.2900796,-1.9549323,0,1.3796803,4.465085,0,14,14,1,0,11,6.6942148,7.9012346,9.1894398,5.4815207,6.3548641,4.5792823,2,0,1,0,1.541,-1.89731,4.61554,0,1,0,1,0,6,0,0,0,0.5911938,-0.5911938,0.26806545,0.50001061,76.833931,45.216946,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.85083938,0.14916059,0.14916059,0.14916059,0.85083938,0,154.77641,27.133842,27.133842,27.133842,154.77641,0,0.5,1,0,0,0,0,1,0,0,0,1,0,181.91025,0,0,0,181.91025,0,4,1,0,0,0,0,2.1149001,0,11.375222,47.724434,0,0,0,0,0,94.342026,66.652031,4.4446998,47.724434,0,0,0,0,94.342026,11.375222,66.652031,34.139999,0.64681429,4.321928,2.83216,6.5487375,181.91025,188.90269,27.133842,0,0,0,137.85938,16.917038,27.133842,156.22499,192,9,42
O=C(C)c1ccc(O)cc1,4-hydroxy acetophenone,,4.4400001,99-93-4,21.018345,1,1,0,0,2,0,6,0,18,1,3,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,0,2,0,0,2.3101141,-2.2325542,-0.66858351,0.69546604,2.2707205,-2.1909964,-0.57180208,0.73997474,2.3639467,-1.9554079,-0.49397704,0.86679363,2.5586131,9.7036562,1,0.1,6,18,1,10,1,1,0.1,11,0,7.5604777,5.6648631,4.809401,5.5604777,4.6983771,2.9990981,2.5713673,3.5436769,0,0,0.78879994,6,0,-0.76516491,-0.43041345,0.096219502,2.0503466,-0.77819008,-0.29754227,0.16260314,2.1842749,-0.46804449,-0.22767845,0.23460242,2.3394306,2.5063953,4.8889041,2.9351776,1.5599227,1.4921994,-1.6666012,0,4.1704879,3.8759308,-0.16599102,7.701086,14,1.5674846,0.10821052,8.1000004,3.4082839,2.2857144,5.5951948,2.2441437,1.4463648,1.2556422,2,1,1,0,1.451,-1.3352,3.902669,0,1,6,1,1,1,0,0,0,0.48128048,-0.48128048,0.36047566,0.60531461,65.44252,29.408449,8.458519,8.458519,0,0,0,0,0,0,13.566921,0,13.566921,0,0.9023273,0.19534543,0.097672716,0.097672716,0.80465454,0,125.33493,27.133842,13.566921,13.566921,111.76801,0,0.5,1,0,0,0,0,1,0,0,0,1,0,138.90186,0,0,0,138.90186,0,3,1,1,0,0,0.69999999,1.5948,25.385227,5.6876111,0,0,27.047791,0,0,70.572739,0,38.569443,3.81113,23.862217,25.385227,0,8.4290028,0,70.572739,5.6876111,33.326015,37.299999,0.72192812,4.321928,2.3442218,6.3056221,138.90186,162.38084,13.566921,0,0,0,103.30949,8.458519,27.133842,136.14999,120,11,46
ClCCCl,1 2-Dichloroethane,,2.1600001,107-06-2,10.547172,1,1,0,0,0,0,0,0,8,0,0,4,4,12,1.5,0,0,2,2,0,4,0,0,0,0,0,1.9747449,-2.2853065,-0.068550363,0.044100881,2.3225195,-2.3438981,0.123,0.49084327,2.3200788,-2.0385478,0.1057,0.42772168,2.5831308,5.2128282,1,0.33333334,0,7,0,3,3,1,0.33333334,7,0,3.4142137,3.6820004,1.4142135,1.4142135,1.9142135,2.1035674,0.5,0.5,0,0,1.1456032,3,0,-0.70924211,-0.22804688,-0.11589912,1.5416476,-0.84669948,-0.037,0.29079327,1.6571717,-0.47481084,-0.054299999,0.2615588,1.8157887,0.69546121,1.3207905,1.3207905,1.669735,1.669735,-1.2470412,0,0,1.8878529,0,14,14,1,0,4,3,4,8.3510389,8.2913504,16.208656,17.310347,0,0,1,0,1.398,-1.1210999,2.1143103,1,1,0,1,0,1,0,0,0,0.22465016,-0.22465016,0.5,0.5,0,0,36.239403,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.6201452,0,0,0.37985483,0,95.403297,59.163895,0,0,36.239403,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,95.403297,0,0,0,95.403297,0,2,1,0,0,0,1,1.464,0,0,0,38.366875,0,0,0,0,0,78.297287,2.1440001,0,0,0,0,0,0,38.366875,78.297287,0,0.95443398,2.5849626,1.4591479,3.4464393,95.403297,82.862892,0,0,0,0,95.403297,0,0,98.959999,10,1,10
ClCc1ccc([N+](=O)[O-])cc1,4-nitrobenzyl chloride,,4.8400002,100-14-1,21.204758,1,1,0,0,0,0,6,0,17,0,0,11,9,32.325607,1.9015064,0,0,7,1,0,6,0,1,2,0,0,2.2813592,-2.2422295,-0.50790143,0.49569947,2.2778726,-2.0804694,-0.34755325,0.7092405,2.4579406,-1.9626845,-0.29800799,0.71931273,2.5573611,8.2352419,2,0.18181819,6,17,1,11,2,2,0.18181819,10,0,8.2675848,6.4141116,4.0165076,4.6902347,5.236382,3.5654595,2.1749206,3.0412414,0,0,0.94347745,7,0,-0.73307979,-0.40149894,0.021894982,2.0715826,-0.80913061,-0.21807425,0.24749605,2.2263908,-0.49138251,-0.16213821,0.23648803,2.3367186,3.2476039,3.1180782,3.1180782,2.5442603,2.5442603,-2.6732988,0,4.2505207,4.168848,0,14,14,1,0,9.090909,4.1326532,2.5,7.4451408,3.3098054,1.9625473,2.2401788,3,0,1,0,2.5669999,-2.91395,4.2667522,1,1,6,1,1,2,0,0,0,0.63065022,-0.63065022,0.4566958,0.40957353,31.616989,35.645023,18.119701,0,0,6.6995511,0,2.2085397,0,29.581947,0,0,33.931049,0,0.74252295,0.4164789,0.21502183,0.25747705,0.58352113,0.042455211,117.1722,65.721535,33.931049,40.6306,92.081268,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,157.8028,0,0,0,157.8028,0,4,1,1,0,0,1,2.5999999,0,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,61.088829,4.28584,7.0856161,0,50.935009,3.185575,2.7567475,89.756172,0,39.148643,45.82,0.68403846,4.4594316,2.5410447,6.5738969,157.8028,175.45198,0,0,0,0,123.87175,33.931049,0,171.58299,162,13,50
Cc1ccncc1,4-picoline,,3.52,108-89-4,16.327551,1,1,0,0,1,0,6,0,14,0,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-2.2538145,-0.43705383,0.48955682,2.2062161,-2.117955,-0.37958431,0.57990164,2.3455238,-1.9741368,-0.29800799,0.63564116,2.4968195,8.9724493,0,0,6,14,0,7,1,0,0,8,0,5.112884,4.2566147,3.809401,4.4057775,3.3938468,2.2604146,1.7440169,2.3938468,0,0,0.6965661,4,0,-0.75498581,-0.31352529,0.019793618,1.8979706,-0.72459579,-0.23630098,0.097302571,2.0256391,-0.47872671,-0.16213821,0.1232691,2.1821933,2.0948112,1.9994335,1.9994335,1.5454994,1.5572264,-1.4966964,0,3.0630114,2.9600253,0.026960978,14,8.557395,1.1320318,0.016293835,5.1428571,2.34375,1.5,3.3841679,1.4141724,0.81847239,0.68368524,1,0,1,0,1.1429,-0.60066003,3.0468397,0,1,6,1,1,0,0,0,0,0.26110119,-0.26110119,0.37747967,0.92814171,61.02544,40.59901,0,0,0,0,0,2.2085397,0,0,0,5.6825762,0,0,0.94811171,0.072054744,0.051888295,0.051888295,0.92794526,0,103.83299,7.8911157,5.6825762,5.6825762,101.62445,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,109.51556,0,0,0,109.51556,0,3,0,1,0,0,0.71428573,1.39002,0,16.78553,0,0,3.185575,0,0,69.71508,0,33.326015,2.8973999,0,16.78553,0,3.185575,0,69.71508,0,33.326015,12.89,0.86312056,3.8073549,1.7608353,5.2548308,109.51556,123.5676,5.6825762,0,0,0,103.83299,0,5.6825762,93.128998,42,5,30
Ic1ccc(N)cc1,4-iodoaniline,,5.5599999,540-37-4,21.010757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,0,0,6,1,1,0,0,0,2.2646422,-2.212795,-0.60906488,0.65440232,2.1299591,-2.3256557,-0.44159707,0.87626785,2.312417,-1.8527712,-0.36107117,1.0130421,2.5314941,9.4892416,0,0,6,14,0,8,1,0,0,8,0,5.9831276,6.422214,3.309401,3.9831276,3.7876937,3.3777738,1.8213673,2.6329932,0,0,1.3605738,5,0,-0.81280565,-0.37401128,0.06377212,1.8927915,-1.3342526,-0.22592336,0.29715756,2.0848284,-0.40628666,-0.16528155,0.37485409,2.2930214,1.3097956,2.8541088,0.5172736,2.248296,2.248296,-2.5085576,0,3.5109336,4.1366487,0,14,14,1,0,6.125,2.52,1.8,6.4028502,2.6528511,1.9064966,2.1232259,1,2,1,0,2.424,-2.09728,4.347187,1,1,6,1,1,0,0,0,0,0.14291999,-0.14291999,0.49020723,0.70247513,66.274071,6.6995511,0,0,0,0,0,46.990013,0,17.742489,0,0,0,0,1,0.47007716,0,0,0.52992284,0,137.70613,64.732506,0,0,72.973625,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.70613,0,0,0,137.70613,0,3,0,1,0,0,1,1.8734,32.897186,0,1.6596429,0,0,0,0,70.572739,0,59.538757,4.3571401,0,0,1.6596429,0,2.7567475,103.46992,0,56.782009,26.02,0.8112781,4,1.9905418,5.649457,137.70613,156.53468,0,0,0,17.742489,119.96364,0,17.742489,219.02499,62,7,36
Clc1cc(Cl)cnc1,3 5-dichloropyridine,,3.3099999,2457-47-8,16.26038,1,1,0,0,1,0,6,0,11,0,1,8,7,19.68922,1.789929,0,0,5,2,0,3,0,1,0,0,0,2.3050578,-2.0532031,-0.62692463,0.64359999,2.0683038,-1.9055084,-0.30870265,0.9836781,2.2724028,-1.7355955,-0.29381338,0.98852313,2.3934019,5.439621,0,0,6,11,0,8,1,0,0,5,0,5.9831276,5.447051,2.7320509,3.2760208,3.7876937,2.8049917,1.1547005,1.6329932,0,0,1.0148004,4,0,-0.73330098,-0.38114536,0.040242534,1.7526313,-0.72372895,-0.18253525,0.42544472,1.9590514,-0.39062041,-0.080019332,0.41546902,2.0775857,2.604389,1.2471281,1.2471281,2.5078607,2.5157282,-2.5518084,0,3.5079815,3.3746374,0.018481683,14,8.7251568,1.0964413,0.011121216,6.125,2.52,1.8,6.3587523,2.6317253,1.8895334,2.0918112,1,0,1,0,1.893,-1.59532,3.5084083,0,1,6,1,1,0,0,0,0,0.40174007,-0.40174007,0.27446508,0.59877157,15.808495,9.0394926,40.59901,0,0,0,0,0,59.163895,0,0,5.6825762,0,0,0.95638633,0.49769548,0.043613669,0.043613669,0.50230455,0,124.61089,64.846474,5.6825762,5.6825762,65.446999,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,130.29347,0,0,0,130.29347,0,3,0,1,0,0,0.125,2.3884001,0,16.78553,0,0,0,0,7.0012131,52.071899,0,78.297287,3.4256999,0,16.78553,0,7.0012131,0,52.071899,0,78.297287,12.89,0.8112781,4,1.892153,5.6637831,130.29347,142.8537,5.6825762,0,0,0,124.61089,0,5.6825762,147.99199,61,7,36
BrCCCCCCO,6-Bromo- I -hexan01,,3.8800001,4286-55-9,23.080309,1,0,0,1,1,0,0,0,21,1,2,8,7,28.623175,1.3630083,0,1,6,0,0,13,0,0,1,0,0,2.5300605,-2.6466274,-0.26345977,0.28567645,2.5982282,-2.5456951,-0.135846,0.56906825,2.7267807,-2.3996589,-0.12209518,0.68016815,2.8506653,15.501691,5,0.71428573,0,20,0,7,7,5,0.71428573,20,0,6.2426405,6.6538153,4.2426405,4.2426405,3.9142137,4.204958,2.5,2.5,0,0,1.0618976,7,0,-0.80253297,-0.27409428,-0.020342872,2.2050948,-0.87372822,-0.12643917,0.079633191,2.3232875,-0.53001499,-0.12157331,0.24709767,2.4347289,1.6829708,2.8936133,1.7959034,1.9031134,1.9031134,-1.5077376,0,0,3.6762342,0,14,14,1,0,8,7,7.1999998,10.843335,9.9318075,10.624969,13.461739,1,1,1,0,2.1240001,-1.28861,3.947284,1,1,0,1,0,5,0,0,0,0.30120847,-0.30120847,0.60457605,0.73180544,63.233978,15.852162,0,22.058474,0,0,0,0,43.624847,0,0,13.566921,0,0,0.91431582,0.36120421,0.085684165,0.085684165,0.63879579,0,144.76947,57.191769,13.566921,13.566921,101.14462,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,158.33638,0,0,0,158.33638,0,4,1,0,0,0,1,1.934,25.385227,0,0,39.664192,0,0,0,0,75.473625,45.954094,3.9347799,0,25.385227,0,0,0,75.473625,39.664192,45.954094,20.23,0.75787848,3.8073549,2.6100054,5.5676222,158.33638,158.17815,0,0,0,0,144.76947,0,13.566921,181.073,84,5,26
S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)c1ccc(N)cc1,4-(4-nitrophenylsulfonyl)aniline,,4.6700001,1948-92-1,36.095928,1,1,0,0,2,0,12,0,29,1,3,19,13,54.642616,1.8842282,0,0,12,0,0,10,0,2,4,0,1,1.906831,-2.3484559,-0.62008768,0.72769326,2.389816,-2.3429351,-0.53807992,0.80591482,2.4507165,-1.9863119,-0.49986199,0.85431087,2.7426448,18.00407,3,0.15000001,12,30,1,20,2,3,0.15000001,17,0,14.043606,10.501104,6.6188021,7.9662552,8.908721,6.7449098,3.6427345,5.2659864,0,0,0.92443442,11,0,-0.86058068,-0.45825171,0.097640209,2.3921175,-1.3342879,-0.34719369,0.16445385,2.4720597,-0.49116901,-0.21605732,0.19305076,2.6671271,7.0097542,8.5423021,5.7186241,2.3672259,2.3672259,-3.6663506,1.3555508,7.562253,7.144846,0,14,14,1,0,15.39,6.1854935,3.5555556,11.762849,4.6512899,2.6397648,2.8796012,6,2,1,0,2.0209999,-3.8605399,7.0148606,1,1,12,1,2,3,0,0,0,1.6247911,-1.6247911,0.17767426,0.28698888,31.616989,42.344574,63.233978,0,0,15.068754,0,0,6.5127993,17.742489,0,0,33.931049,32.016521,0.66586679,0.37202093,0.27198559,0.33413321,0.62797904,0.062147606,161.45084,90.202858,65.947571,81.016327,152.2643,15.068754,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,242.46716,0,0,0,242.46716,0,6,0,2,0,0,1,2.0098,32.897186,55.257305,6.8792672,50.935009,0,3.1014678,0,141.14548,0,5.513495,6.9402599,55.257305,0,54.036476,0,5.513495,174.04266,0,6.8792672,105.98,0.5023343,5.321928,3.1621716,8.1789789,242.46716,290.13199,32.016521,0,0,17.742489,152.2643,40.443848,49.759014,278.28799,726,30,98
S(=O)(=O)(OCCCCCCCCCCCCCC)O,tetradecylsodium sulfate,,3.79,1191-50-0,50.751789,0,0,2,3,4,0,0,0,49,3,7,19,14,66.611099,1.3594102,0,0,14,0,0,30,0,0,4,0,1,2.9921196,-2.7388105,-0.10364735,0.035813499,2.6695068,-2.5794117,-0.3339,0.123,2.8400331,-2.4851549,0.077739999,0.1057,2.9246163,41.18821,14,0.77777779,0,48,0,18,16,14,0.77777779,48,0,14.399495,13.089091,10.192389,10.192389,9.0606604,9.0435047,6.7071066,6.7071066,0,0,0.81825393,16,0,-0.80394822,-0.29874787,-0.1241865,2.6352222,-0.82060844,-0.28643972,-0.037,2.7767901,-0.53487784,-0.10284384,-0.054299999,2.851609,3.805877,8.356019,3.6772916,5.9570422,5.519341,-5.5769367,1.5375153,0,7.902842,-1,-3.4716666,14,1,14.374666,19,13.005,18,20.598379,14.164063,19.674316,15.355618,4,1,1,0,5.1079998,-6.0620499,8.0428095,0,1,0,1,0,14,1,0,0,0.39972386,-0.39972386,0.70608443,0.44985479,219.11038,0,22.058474,0,0,16.512768,0,140.06792,48.024784,0,4.945097,0,0,0,0.9468447,0.17051223,0,0.053155277,0.82948774,0.053155277,294.13873,52.969883,0,16.512768,257.68164,16.512768,0.5,1,0,0,0,0,1,0,0,0,1,0,310.65152,0,0,0,310.65152,0,8,0,0,0,0,0.78947371,3.9412,22.930752,48.171688,18.832443,20.926258,0,0,0,0,226.42087,33.326015,7.8168602,56.717102,22.930752,0,0,0,226.42087,20.926258,43.613045,63.599998,0.46811688,5.1699252,3.8397417,8.1050367,310.65152,322.90219,4.945097,0,0,0,241.16885,16.512768,52.969883,294.45599,1094,16,76
Clc1ccc(N=C=O)cc1,4-chlorophenyl-isocyanate,,4.79,104-12-1,19.069172,1,1,0,0,2,0,6,0,14,0,2,10,7,25.651484,1.8322489,0,0,7,1,0,4,0,1,1,0,0,2.1815581,-2.1225123,-0.62390143,0.65994704,2.1140347,-1.9038154,-0.46704745,0.81259769,2.350996,-1.7969266,-0.4189409,0.89654362,2.4469321,7.070828,1,0.1,6,14,2,10,1,1,0.1,6,0,7.3973413,5.7987566,3.809401,4.6902347,4.8256984,3.0396516,1.8213673,2.6329932,0,0,0.88965893,7,0,-0.71730995,-0.41907516,0.061739735,1.887511,-0.7285946,-0.24801271,0.28038406,2.1081977,-0.38803649,-0.1909502,0.32639444,2.2084954,3.3132322,1.6385036,1.6385036,2.694098,2.694098,-2.85741,0,4.8620248,3.9010274,0,14,14,1,0,8.1000004,4,2.6508875,6.0044079,2.8538475,1.8324407,1.7135665,2,0,1,0,3.125,-2.04948,4.0750113,0,1,7,1,1,1,0,0,0,0.45877299,-0.45877299,0.52305961,0.45742097,63.233978,11.219297,0,0,26.549486,0,0,0,29.581947,0,5.6825762,13.566921,0,0,0.73226136,0.32590318,0.090546221,0.26773864,0.67409682,0.17719242,109.7178,48.831444,13.566921,40.116405,101.00276,26.549486,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,149.83421,0,0,0,149.83421,0,4,1,1,0,0,1,2.3073001,0,18.491173,23.862217,0,0,16.78553,3.5006065,70.572739,0,41.905392,3.9233501,23.862217,16.78553,0,3.5006065,2.7567475,70.572739,18.491173,39.148643,29.43,0.72192812,4.321928,2.4925668,6.2827125,149.83421,168.08238,19.249496,0,0,0,104.03522,26.549486,19.249496,153.56799,127,10,44
Nc1c2c(c(N)ccc2)ccc1,1 5-diaminonaphthalene,,3.6199999,2243-62-1,26.46793,1,1,0,0,0,0,10,0,22,2,2,12,10,29.668934,1.3485879,0,0,10,0,0,10,0,2,0,0,0,2.0895414,-2.2792258,-0.58969617,0.64939404,2.2029543,-2.3434002,-0.48182467,0.75521934,2.4184871,-1.9057847,-0.45009902,0.79771101,2.5807669,9.6120701,0,0,11,23,0,13,0,0,0,12,0,8.552042,6.6188021,5.4641018,6.5520415,5.7876935,3.8153841,3.2380338,4.6329932,0,0,0.75194693,5,0,-0.81456918,-0.36695284,0.075452723,2.2428272,-1.3350681,-0.23745038,0.16461144,2.4411283,-0.40883148,-0.19441934,0.18542892,2.5893307,1.8427144,6.3745809,0.68701065,1.6110824,1.6110824,-2.1000173,0,5.8060479,4.9683166,0,14,14,1,0,8.5917158,3.3950617,1.5625,5.3706241,2.019033,0.8930338,0.90362221,2,4,1,0,1.78,-2.70452,4.9005094,1,1,11,1,2,0,0,0,0,0.20079614,-0.20079614,0.34878021,0.5,99.268044,13.399102,0,0,0,0,0,0,0,35.484978,0,0,0,0,1,0.23951717,0,0,0.76048285,0,148.15213,35.484978,0,0,112.66715,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.15213,0,0,0,148.15213,0,3,0,2,0,0,0,2.0042,65.794373,0,0,0,0,0,0,111.00504,0,5.513495,5.2772799,0,0,0,0,10.659424,171.65349,0,0,52.040001,0.68129086,4.7004399,2.2133,6.8933167,148.15213,196.9873,0,0,0,35.484978,112.66715,0,35.484978,158.20399,176,18,62
Clc1c(Cl)c(Cl)ccc1Cl,1 2 3 4-tetrachlorobenzene,,4.9400001,634-66-2,20.613586,0,0,1,1,0,0,6,0,12,0,0,10,10,17.509775,1.4591479,0,0,6,4,0,2,0,0,0,0,0,2.5725961,-2.088553,-0.68625951,0.65949637,2.1303589,-1.8566473,-0.28030276,1.1649512,2.3973069,-1.7523879,-0.28103614,1.1236486,2.478462,3.8664141,0,0,6,12,0,10,1,0,0,6,0,7.7236147,7.6902742,3.1547005,3.7236147,4.6258979,3.9284704,1.6606836,2.3164966,0,0,1.1450063,5,0,-0.70355695,-0.41447327,0.022983963,1.8435818,-0.5164246,-0.080599628,0.61409485,2.1378956,-0.38387921,-0.051074553,0.54861057,2.2030323,1.0524421,0.43496898,0.43496898,4.5956426,4.5956426,-4.2319908,0,3.8778615,4.3560071,0,14,14,1,0,8.1000004,2.9387755,1.550173,11.139882,4.1908894,2.2762749,4.6686015,0,0,1,0,4.2680001,-4.3220401,4.506578,0,1,6,1,1,0,0,0,0,0.32358301,-0.32358301,0.24582657,0.2513617,31.616989,18.078985,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.70423245,0,0,0.29576755,0,168.02376,118.32779,0,0,49.695976,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.02376,0,0,0,168.02376,0,3,0,1,0,0,1,4.3002,0,0,0,0,0,0,14.002426,35.286369,0,156.59457,4.6482,0,0,0,14.002426,0,35.286369,0,156.59457,0,0.72192812,4.321928,2.0399644,6.3537068,168.02376,186.79199,0,0,0,0,168.02376,0,0,215.894,109,14,48
Oc1c(C)cccc1C,2 6-dimethylphenol,,3.54,576-26-1,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4796133,-2.3323133,-0.40670893,0.51877654,2.2918983,-2.1669068,-0.33808413,0.47660941,2.4749732,-2.0437629,-0.26308075,0.63952756,2.5903237,10.93207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.6792645,5.2320509,5.8533711,4.2152143,2.9676237,2.7440169,3.6378639,0,0,0.72174352,4,0,-0.76443493,-0.31649384,0.042065911,2.1177461,-0.76206601,-0.20098425,-0.013206953,2.2944331,-0.4846575,-0.15711722,0.14542522,2.4033105,0.87847286,3.496094,1.7080734,1.806648,1.8062472,-1.7011893,0,3.2519431,3.7423308,-0.002492555,9.6022711,14,1.0175837,0.001487829,7.1111112,2.7222223,1.4693878,5.2900672,1.9397933,1.0037421,1.1401819,1,1,1,0,2.1900001,-1.34387,3.7969079,0,1,6,1,1,0,0,0,0,0.19561319,-0.19561319,0.62824196,0.97447318,63.233978,0,8.458519,0,0,0,0,47.425484,0,0,13.566921,0,0,0,1,0.45967856,0,0,0.54032147,0,132.68491,60.992405,0,0,71.692497,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0,2.0090401,25.385227,0,0,0,6.37115,0,0,52.929554,0,71.895454,3.75808,0,25.385227,0,11.614578,0,52.929554,0,66.652031,20.23,0.7642045,4.1699252,1.9031855,6.0367746,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,82,11,42
Clc1c(N)c(Cl)c(Cl)cc1Cl,2 3 5 6-tetrachloroaniline,,5.1500001,3481-20-7,22.380379,0,0,1,1,0,0,6,0,14,1,1,11,10,25.038307,1.7884505,0,0,6,4,0,3,0,1,0,0,0,2.6751878,-2.172178,-0.65799117,0.60857904,2.1768665,-2.3110948,-0.16632122,1.1418979,2.4267015,-1.8164572,-0.18257169,1.103667,2.5326355,4.2996211,0,0,6,14,0,11,1,0,0,8,0,8.5938578,8.1902742,3.0773504,3.5938582,5.036581,4.1338124,1.5773503,2.1498299,0,0,1.1588622,5,0,-0.79996771,-0.40588316,0.0012436,1.9290456,-1.3341256,-0.025240164,0.55764186,2.2067828,-0.40445313,-0.06151231,0.53331417,2.2897706,2.1945724,2.8450446,0.23865318,3.7669261,3.7669261,-3.826426,0,4.0771198,4.7146926,0,14,14,1,0,9.090909,3.1640625,1.6,11.602071,4.1407156,2.1404414,4.3673525,1,2,1,0,3.631,-4.0429201,4.8109164,1,1,6,1,1,0,0,0,0,0.42166546,-0.42166546,0.21988007,0.23378885,15.808495,24.778538,0,0,0,0,0,0,136.07028,0,0,0,0,0,1,0.7702499,0,0,0.22975008,0,176.6573,136.07028,0,0,40.587032,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,176.6573,0,0,0,176.6573,0,3,0,1,0,0,1,3.8824,32.897186,0,0,0,0,0,14.002426,17.643185,0,159.35132,5.0894399,0,0,0,14.002426,2.7567475,50.540371,0,156.59457,26.02,0.68403846,4.4594316,2.1073608,6.6431947,176.6573,196.64546,0,0,0,17.742489,158.91483,0,17.742489,230.909,140,17,54
Brc1ccc(C(=O)C)cc1,4'-bromoacetophenone,,4.52,99-90-1,22.59955,1,1,0,0,1,0,6,0,17,0,1,10,8,25.835384,1.5197284,0,1,8,0,0,7,0,0,1,0,0,2.3101141,-2.2251184,-0.60793114,0.64567846,2.2669427,-2.1903477,-0.42861679,0.77444285,2.3484628,-1.9495175,-0.39023182,0.8537395,2.5610909,9.9004488,1,0.1,6,17,1,10,1,1,0.1,10,0,7.5604777,7.1816106,4.809401,5.5604777,4.6983771,3.7574718,2.5713673,3.5436769,0,0,1.0253808,6,0,-0.7289238,-0.37929937,0.062581331,2.0225878,-0.77800626,-0.20811599,0.19283558,2.1672282,-0.46798295,-0.16307651,0.28807539,2.3382466,1.984652,2.9131019,2.9131019,2.8314924,2.8314924,-2.8127031,0,4.0938926,4.285542,0,14,14,1,0,8.1000004,3.4082839,2.2857144,7.3404922,3.0515344,2.0262625,2.2399764,1,0,1,0,2.5569999,-2.78754,4.5037708,0,1,6,1,1,1,0,0,0,0.340325,-0.340325,0.50977343,0.85602325,67.694725,29.408449,0,8.458519,0,0,0,43.624847,0,0,0,0,13.566921,0,0.91664129,0.35140124,0.08335872,0.08335872,0.64859873,0,149.18654,57.191769,13.566921,13.566921,105.56169,0,0.5,1,0,0,0,0,1,0,0,0,1,0,162.75346,0,0,0,162.75346,0,3,1,1,0,0,0.69999999,2.6517,0,5.6876111,0,0,27.047791,3.0551045,0,70.572739,0,79.280106,4.41465,23.862217,0,3.0551045,3.185575,0,70.572739,5.6876111,79.280106,17.07,0.72192812,4.321928,2.3442218,6.3056221,162.75346,187.23872,13.566921,0,0,0,140.72803,8.458519,13.566921,199.047,120,11,46
ClCCC,1-Chloropropane,,2.25,540-54-5,12.127551,1,1,0,0,0,0,0,0,11,0,0,4,4,13.647376,1.2406706,0,0,3,1,0,7,0,0,0,0,0,1.9747449,-2.4676602,-0.038335286,0.037752733,2.4329348,-2.3742945,0.123,0.36018437,2.5473933,-2.2255516,0.1057,0.31528759,2.6822045,8.0724487,1,0.33333334,0,10,0,3,3,1,0.33333334,10,0,3.4142137,3.5481069,2.4142137,2.4142137,1.9142135,2.0088904,1.2071068,1.2071068,0,0,0.86666942,3,0,-0.77250582,-0.19708976,-0.12224727,1.7650723,-0.75823337,-0.037,0.14167219,1.9017894,-0.51901877,-0.054299999,0.13251941,1.9957678,0.36483613,0.87702084,0.87702084,1.4736396,1.4736396,-1.0346912,0,0,1.9376129,0,14,14,1,0,4,3,4,5.9130168,5.210916,8.7809477,7.7030582,0,0,1,0,1.799,-0.88480002,2.1190946,1,1,0,1,0,1,0,0,0,0.11371323,-0.11371323,0.83426195,1,45.216946,18.119701,0,0,0,0,0,0,0,29.581947,0,0,0,0,1,0.31836414,0,0,0.68163586,0,92.918594,29.581947,0,0,63.336647,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,92.918594,0,0,0,92.918594,0,2,1,0,0,0,1,1.6352,0,0,0,19.183437,0,0,0,0,18.868406,72.474655,2.1011,0,0,0,0,0,18.868406,19.183437,72.474655,0,0.95443398,2.5849626,1.4591479,3.4464393,92.918594,82.483582,0,0,0,0,92.918594,0,0,78.542,10,1,10
Clc1c(N)c(Cl)cc([N+](=O)[O-])c1,2 6-dichloro-4-nitroaniline,,4.8000002,99-30-9,21.391172,1,1,0,0,0,0,6,0,16,1,1,12,9,34.490227,2.1556392,0,0,6,2,0,4,0,2,2,0,0,2.5739267,-2.1708851,-0.66173226,0.68556738,2.2417521,-2.3142707,-0.33550924,1.007872,2.4118733,-1.8678079,-0.32925081,1.0203836,2.5276926,5.8088279,1,0.083333336,6,16,1,12,1,1,0.083333336,9,0,9.3009653,7.2635479,3.1547005,3.7236147,5.5197444,3.6660242,1.6547005,2.2996597,0,0,1.0931644,6,0,-0.8005017,-0.41832864,0.045487162,2.035754,-1.3341724,-0.1265,0.40403664,2.2191031,-0.49108905,-0.085293293,0.40666747,2.3236027,4.4226341,4.3632097,1.3230084,2.507529,2.507529,-2.9946189,0,4.9074621,4.5392265,0,14,14,1,0,10.083333,3.8062284,2.25,9.1054821,3.4025795,1.995472,2.5818439,4,2,1,0,2.4230001,-3.3645699,4.4858027,1,1,6,1,1,1,0,0,0,0.77705568,-0.77705568,0.37294355,0.33240482,0,51.384068,0,0,0,6.6995511,0,0,76.90638,0,0,0,33.931049,0,0.75946987,0.65614933,0.20086928,0.24053012,0.34385067,0.039660841,128.29045,110.83743,33.931049,40.6306,58.083618,6.6995511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,168.92105,0,0,0,168.92105,0,4,1,1,0,0,0,2.4837999,32.897186,7.0856161,0,50.935009,0,0,7.0012131,35.286369,0,83.810783,4.7528801,7.0856161,0,50.935009,7.0012131,5.513495,68.183556,0,78.297287,71.839996,0.65002245,4.5849624,2.3822954,6.878418,168.92105,185.68477,0,0,0,17.742489,117.24751,33.931049,17.742489,207.01599,188,17,58
Clc1ccc(N=C=S)cc1,4-chlorophenyl-isothiocyanate,,5.5300002,2131-55-7,21.167171,0,0,1,1,2,0,6,0,14,0,2,10,7,25.651484,1.8322489,0,0,7,1,0,4,0,1,0,0,1,2.1815581,-2.1273799,-0.61739898,0.66256428,2.1099932,-1.9029616,-0.44147646,0.90253824,2.3513715,-1.7965729,-0.41240519,0.94177371,2.4475603,7.2528281,1,0.1,6,14,2,10,1,1,0.1,6,0,7.3973413,6.615253,3.809401,4.6902347,4.8256984,3.4479001,1.8213673,2.6329932,0,0,0.91262925,7,0,-0.73507237,-0.38263193,0.061758701,1.8788068,-0.63080299,-0.20735149,0.35956442,2.1169064,-0.38803416,-0.16066284,0.38863319,2.218905,3.4427702,1.442111,1.442111,3.0373356,3.0373356,-3.3156469,0,4.8623586,4.3721991,0,14,14,1,0,8.1000004,4,2.6508875,7.1862931,3.4967346,2.2894461,2.512856,1,0,1,0,3.779,-3.3027599,4.6252694,0,1,7,1,1,1,0,0,0,0.37565213,-0.37565213,0.42901391,0.57410491,63.233978,11.219297,0,31.384512,0,0,0,0,51.857513,0,0,5.6825762,0,0,0.96521819,0.35219023,0.034781795,0.034781795,0.6478098,0,157.6953,57.540092,5.6825762,5.6825762,105.83778,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.37788,0,0,0,163.37788,0,4,1,1,0,0,1,3.0743001,0,13.945737,0,0,0,16.78553,3.5006065,70.572739,0,87.09742,4.6139002,0,16.78553,0,3.5006065,2.7567475,70.572739,13.945737,84.340675,44.450001,0.72192812,4.321928,2.4925668,6.2827125,163.37788,181.45705,37.067089,0,0,0,104.03522,22.275568,37.067089,169.63499,127,10,44
BrCCCC(=O)OCC,Ethyl-4-bromobutyrate,,3.55,2969-81-5,22.548723,1,0,0,1,1,0,0,0,20,0,1,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,2.978435,-2.4912059,-0.16968773,0.050270282,2.5166495,-2.4771173,-0.0187757,0.41572377,2.5706813,-2.2561495,0.066795431,0.43552345,2.7617607,16.189278,4,0.5,0,19,1,8,4,5,0.625,18,0,7.112884,7.1088848,4.3284273,4.4057775,4.3080606,4.1463137,2.0606601,2.115355,0,0,1.0896026,7,0,-0.76426113,-0.32412198,-0.10972971,2.0758548,-0.84535074,-0.19148132,0.073037483,2.127059,-0.51690286,-0.10548656,0.15555783,2.3093271,2.7368565,4.1448255,4.1448255,1.7432144,1.7432144,-1.6879951,0,0.9551,3.8147426,0,14,14,1,0,9,6.125,5.8775511,10.64959,7.4117479,7.2650867,8.7702303,2,0,1,0,1.6900001,-1.50314,4.0626278,1,1,0,1,0,4,0,0,0,0.64636791,-0.64636791,0.4206337,0.46623167,45.216946,31.660658,0,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.82243478,0.34438381,0.092711821,0.17756523,0.65561616,0.084853411,142.56093,59.695526,16.070677,30.779177,113.64458,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,173.3401,0,0,0,173.3401,0,4,1,0,0,0,0.33333334,1.7246,0,7.7454643,34.862103,39.664192,0,0,0,0,37.736813,79.280106,3.9661,34.862103,0,0,0,0,37.736813,47.409657,79.280106,26.299999,0.71696228,4,2.5821123,5.9549446,173.3401,168.83954,13.566921,0,0,0,142.56093,17.212255,13.566921,195.056,108,7,32
Nc1[nH]c2c(n1)cccc2,2-aminobenzimidazole,,3.71,934-32-7,20.287552,1,1,0,0,2,0,9,0,17,3,5,10,6,25.429012,1.4958242,0,0,7,0,0,7,0,3,0,0,0,2.0189509,-2.1132164,-0.65144414,0.6619876,2.157939,-2.3292644,-0.57511461,0.73459113,2.3038876,-1.7745399,-0.46977103,0.86713856,2.504848,8.9724493,0,0,10,18,0,11,0,0,0,8,0,6.9746914,5.3339648,3.809401,4.5604777,4.8601732,3.0632391,1.8273503,2.6498299,0,0,0.80647528,5,0,-0.82247645,-0.42651358,0.087942436,2.0744507,-1.3351337,-0.3064976,0.18106911,2.2098153,-0.426011,-0.21197748,0.24858882,2.3988359,3.1810918,7.0061378,0.64241099,-0.11148493,0.23546262,-1.2350918,0,4.871232,3.9814026,0.56575191,14,6.8851118,1.9827316,0.49728444,6.6942148,2.5599999,1.2409972,4.0741811,1.4586076,0.66923523,0.59426314,3,3,1,0,0.81800002,-2.1271999,3.8700011,1,1,10,1,2,0,0,0,0,0.48542082,-0.48542082,0.48910481,0.43866065,63.233978,0,13.399102,0,15.681574,0,0,0,17.742489,0,0,11.365152,0,0,0.77725077,0.23972237,0.093600206,0.22274926,0.76027763,0.12914905,94.375572,29.107641,11.365152,27.046726,92.314651,15.681574,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.42229,0,0,0,121.42229,0,3,0,2,0,0,0.2,1.1451,32.897186,16.78553,16.78553,0,0,0,0,74.861008,0,1.8990928,4.0506101,0,16.78553,16.78553,0,6.187367,103.46992,0,0,54.700001,0.76016748,4.4594316,2.1091723,6.3333778,121.42229,156.35693,0,0,0,17.742489,76.63308,15.681574,29.107641,133.15399,108,11,52
Cc1cc(-c2ccccc2)ccc1,3-phenyltoluene,,5.0900002,643-93-6,30.881516,0,0,1,1,0,0,12,0,25,0,0,13,13,24.971138,0.99884552,0,0,13,0,0,12,0,0,0,0,0,1.8589389,-2.3069837,-0.60902309,0.65926224,2.2465472,-2.1277747,-0.49420691,0.77369857,2.4395697,-1.9944193,-0.45824459,0.82414591,2.5814579,13.118484,1,0.071428575,12,26,0,14,1,1,0.071428575,14,0,9.0960121,7.6961522,7.6961522,9.0960121,6.3601732,4.4820509,4.4820509,6.3601732,0,0,0.67053652,7,0,-0.76211625,-0.38303548,0.070285469,2.2584252,-0.60403985,-0.24777368,0.15406914,2.4495883,-0.47903162,-0.20165883,0.1812714,2.5792837,0,2.5069692,2.5069692,4.0421872,4.0421872,-4.9721661,0,6.3194342,5.5667138,0,14,14,1,0,9.5510206,4.4814816,2.4793389,6.3616672,2.8714383,1.5365264,1.4051642,0,0,1,0,4.3719001,-4.2851801,5.6519494,0,1,12,1,2,1,0,0,0,0.031026663,-0.031026663,1,0.70421827,45.216946,0,0,0,0,0,0,148.90207,0,0,0,0,0,0,1,0.7464146,0,0,0.2535854,0,178.31052,133.09358,0,0,45.216946,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,178.31052,0,0,0,178.31052,0,4,0,2,0,0,0,3.66202,0,0,0,0,3.185575,0,0,165.15981,0,33.326015,5.6615,0,0,0,3.185575,6.37115,158.78867,0,33.326015,0,0.64772749,4.8073549,2.6173224,7.0866761,178.31052,232.86278,0,0,0,0,178.31052,0,0,168.239,246,16,64
O=C(O)c1c(N)cccc1,2-Aminobenzoic acid,,4,118-92-3,19.691551,1,1,0,0,2,0,6,0,17,3,5,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.4522195,-2.2257819,-0.59424585,0.65435815,2.2051375,-2.3451076,-0.50715613,0.72391689,2.3097734,-1.8886629,-0.43132955,0.78920317,2.5302718,7.950449,1,0.1,6,17,1,10,0,1,0.1,10,0,7.5604777,5.2422132,3.809401,4.5604777,4.7152143,2.7937562,2.0773504,2.9831634,0,0,0.84629935,5,0,-0.80815661,-0.44099873,0.11981144,2.0233982,-1.3344121,-0.31003183,0.18864295,2.1306241,-0.40645686,-0.22021709,0.22727992,2.3249345,3.1770711,7.2799649,1.1760571,0.36359277,0.62380117,-1.1724628,0,4.4804263,3.7950916,-0.98924798,5.0361862,14,1.0612308,2.7022114,8.1000004,3.4082839,1.9911112,5.2554688,2.0894046,1.1643749,1.09808,3,3,1,0,0.90899998,-1.07516,3.7460229,0,1,6,1,1,1,0,0,0,0.50104803,-0.50104803,0.64916247,0.51207542,63.233978,8.9080906,0,0,0,0,14.708499,0,0,31.30941,0,0,13.566921,0,0.78534818,0.34067705,0.10299279,0.21465182,0.65932298,0.11165904,103.45148,44.876331,13.566921,28.275419,86.850571,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.7269,0,0,0,131.7269,0,3,0,1,0,0,0.69999999,0.96700001,32.897186,7.7454643,0,25.385227,27.047791,0,0,70.572739,0,2.7567475,3.7813699,23.862217,0,25.385227,3.185575,2.7567475,103.46992,7.7454643,0,63.32,0.72192812,4.321928,2.1508632,6.3392239,131.7269,153.70685,0,0,0,17.742489,72.142067,14.708499,44.876331,137.138,114,12,46
FC(F)(F)c1ccc(CN)cc1,4-(trifluoromethyl)benzylamine,,3.72,3300-51-4,22.185345,1,1,0,0,1,0,6,0,20,1,2,12,11,33.683674,1.6841837,0,0,8,0,3,8,0,1,0,0,0,2.3861647,-2.3704033,-0.48660395,0.50579786,2.3694277,-2.4786451,-0.31771994,0.67734325,2.483233,-2.0796714,-0.30115134,0.63627589,2.6103809,11.694656,1,0.083333336,6,20,0,12,2,2,0.16666667,14,0,9.1902342,6.2277517,4.5165076,5.1902347,5.5370235,3.4001155,2.4249206,3.3299165,0,0,0.94747138,7,0,-0.83173591,-0.36651736,0.039768361,2.1575625,-1.3370627,-0.20272763,0.26019999,2.2961404,-0.48909667,-0.16528155,0.12299401,2.4168007,2.9346857,3.1682296,2.2402973,-0.013921703,2.1685579,-2.1365926,0,3.0649357,3.9895499,0.99344128,14,4.8196778,1.0402985,2.9968951,10.083333,3.8062284,2.7777777,7.7360291,2.8422639,2.030381,1.8323197,1,2,1,0,2.09676,-2.1063499,4.0415144,0,1,6,1,1,1,0,0,0,0.6327455,-0.6327455,0.66152626,0.262124,31.616989,2.2085397,20.299505,0,0,0,9.0455017,33.825527,0,17.742489,35.725906,0,0,0,0.93988281,0.58016306,0,0.0601172,0.41983694,0.0601172,141.41896,87.293922,0,9.0455017,63.170536,9.0455017,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.46446,0,0,0,150.46446,0,4,0,1,0,0,0.083333336,2.7420001,32.897186,0,0,0,6.37115,0,7.7595162,70.572739,0,63.31992,3.96574,0,44.880341,7.7595162,6.37115,32.897186,89.012314,0,0,26.02,0.65002245,4.5849624,2.5793397,6.8382902,150.46446,176.35255,0,0,0,0,132.72197,0,17.742489,175.153,201,15,58
Clc1c(N)ccc(Cc2cc(Cl)c(N)cc2)c1,2-Chlroaniline,,2.96,101-14-4,37.441517,0,0,1,1,0,0,12,0,29,2,2,17,15,45.756184,1.5777994,0,0,13,2,0,12,0,2,0,0,0,1.788263,-2.3658917,-0.66227508,0.68688744,2.3282731,-2.3419862,-0.43438363,0.89965594,2.4685001,-2.0580187,-0.41363394,0.93958098,2.6454511,12.638484,2,0.11111111,12,30,0,18,2,2,0.11111111,18,0,12.413849,10.593696,7.1712084,8.4138489,8.0585508,5.8944182,4.1831746,5.7491498,0,0,0.87836659,10,0,-0.80697995,-0.40045127,0.06189426,2.3344295,-1.334745,-0.18449846,0.30670014,2.5060735,-0.46666455,-0.15284862,0.32071692,2.6517084,2.5889051,6.411582,1.1491838,3.9167068,3.9167068,-4.2046046,0,7.0226312,7.1342454,0,14,14,1,0,13.432098,5.7600002,3.4844444,11.13673,4.7156048,2.8239801,3.089201,2,4,1,0,3.8640001,-4.4116001,7.202106,1,1,12,1,2,2,0,0,0,0.40073946,-0.40073946,0.20095515,0.24833719,63.233978,38.247089,0,0,0,0,0,36.034069,94.648872,0,0,0,0,0,1,0.56289059,0,0,0.43710938,0,232.16402,130.68294,0,0,101.48107,0,0.5,1,0,0,0,0,1,0,0,0,1,0,232.16402,0,0,0,232.16402,0,5,0,2,0,0,0.05882353,3.74857,65.794373,0,0,0,6.37115,18.868406,7.0012131,105.85911,0,83.810783,7.4534798,0,0,0,13.372363,5.513495,190.52188,0,78.297287,52.040001,0.54234898,5.1699252,3.0667303,7.8495688,232.16402,290.3833,0,0,0,35.484978,196.67903,0,35.484978,267.159,552,24,86
Cc1nc2c(cc1)ccc(C)c2,2 7-dimethylquinoline,,4.1599998,93-37-8,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,1.9774332,-2.2918808,-0.509543,0.5363673,2.2517273,-2.1471004,-0.40279651,0.63197619,2.4104695,-1.9950122,-0.32163507,0.7264694,2.5683966,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7540202,4.0959311,3.6487174,4.9375238,0,0,0.70182788,6,0,-0.75702828,-0.36326432,0.005497371,2.243186,-0.71422899,-0.23918878,0.093861714,2.4033906,-0.48196319,-0.16770354,0.15779218,2.5583553,2.1152875,2.7723343,2.7723343,2.684119,2.8758662,-2.9639971,0,5.2783732,5.0199203,0.36604628,14,7.2385216,1.9286454,0.27171955,8.5917158,3.3950617,1.8595041,5.8860607,2.23598,1.1869138,1.0967596,1,0,1,0,3.0438001,-2.76073,5.0918179,0,1,11,1,2,0,0,0,0,0.27418283,-0.27418283,0.29384646,0.91059142,94.850967,42.807552,0,0,0,0,0,18.017035,0,0,0,5.6825762,0,0,0.96478283,0.14687584,0.035217166,0.035217166,0.85312414,0,155.67555,23.69961,5.6825762,5.6825762,137.65852,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.25,2.85164,0,16.78553,0,0,5.9423227,0,0,92.933022,0,66.652031,5.1216998,0,16.78553,0,5.9423227,4.7171016,88.215919,0,66.652031,12.89,0.68129086,4.7004399,2.3982077,6.8650823,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,185,16,62
O=C=Nc1ccc(OC)cc1,4-methoxyphenyl isocyanate,,4.3200002,2983-74-6,21.451551,1,1,0,0,3,0,6,0,18,0,3,11,7,29.407166,1.6337314,0,0,8,0,0,7,0,1,2,0,0,2.1747804,-2.2436032,-0.60662878,0.55091155,2.1916339,-2.2430396,-0.53487051,0.65497959,2.3834498,-1.9614151,-0.3921181,0.76693255,2.490325,11.846449,2,0.18181819,6,18,2,11,1,2,0.18181819,10,0,8.1044483,6.0731111,4.809401,5.6902347,5.3637033,3.0850773,1.8213673,2.6329932,0,0,0.79664409,8,0,-0.78893566,-0.42228985,-0.009246815,1.9988279,-0.88672847,-0.28927067,0.13198692,2.1891491,-0.48331565,-0.20290247,0.15792403,2.2931237,3.9535654,3.1052194,3.1052194,1.9256827,1.9256827,-2.2552693,0,4.8237777,4.1257491,0,14,14,1,0,9.090909,4.7928996,2.8444445,5.9872522,3.0066905,1.7071978,1.6365285,3,0,1,0,2.4890001,-1.3655699,4.2451582,0,1,7,1,1,2,0,0,0,0.70421231,-0.70421231,0.34075749,0.46531925,63.233978,15.158071,0,35.658428,26.549486,0,0,0,0,0,5.6825762,13.566921,0,2.503756,0.73748493,0.1339872,0.098985888,0.26251504,0.86601281,0.16352916,119.73306,21.753254,16.070677,42.620163,140.59996,26.549486,0.5,1,0,0,0,0,1,0,0,0,1,0,162.35321,0,0,0,162.35321,0,4,1,1,0,0,0.090909094,1.6625,10.999887,18.491173,23.862217,0,0,52.169399,0,70.572739,0,8.0001755,4.0775499,23.862217,27.785418,0,5.2434282,2.7567475,70.572739,18.491173,35.383869,38.66,0.68403846,4.4594316,2.6623862,6.5568075,162.35321,178.36446,21.753254,0,0,0,114.05048,26.549486,21.753254,149.149,170,12,48
O=[N+]([O-])c1ccc(O)cc1,4-Nitrophenol,,4.0999999,100-02-7,17.399965,1,1,0,0,1,0,6,0,15,1,2,10,7,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.3101141,-2.1312995,-0.70259601,0.76612699,2.2104726,-2.0070293,-0.62140346,0.81401128,2.3690929,-1.8708118,-0.55358166,0.91682613,2.4579189,6.7220349,1,0.1,6,15,1,10,0,1,0.1,8,0,7.5604777,5.0203247,3.309401,3.9831276,4.6983771,2.6337292,1.8213673,2.6329932,0,0,0.92399454,6,0,-0.76404262,-0.44279602,0.13780117,1.9855807,-0.80909419,-0.28922588,0.16679649,2.136981,-0.49126485,-0.23429541,0.25053239,2.2330406,3.7346373,4.527122,2.5666916,1.3482664,1.3259555,-1.6558069,0,4.4465504,3.5162544,-0.10582513,7.9268336,14,1.4017154,0.066683359,8.1000004,3.4082839,2.2857144,5.5139828,2.2070715,1.420032,1.2169753,4,1,1,0,1.533,-1.8131599,3.4199867,1,1,6,1,1,1,0,0,0,0.70654428,-0.70654428,0.40785521,0.36557883,31.616989,35.645023,8.458519,0,0,6.6995511,0,0,0,0,13.566921,0,33.931049,0,0.68725979,0.36559945,0.26117271,0.31274021,0.63440055,0.051567517,89.287453,47.497971,33.931049,40.6306,82.420082,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,129.91805,0,0,0,129.91805,0,3,1,1,0,0,0,1.3004,25.385227,7.0856161,0,50.935009,0,0,0,70.572739,0,8.0001755,3.47612,7.0856161,25.385227,50.935009,5.2434282,2.7567475,70.572739,0,0,66.050003,0.72192812,4.321928,2.3442218,6.3056221,129.91805,145.09825,0,0,0,0,82.420082,33.931049,13.566921,139.11,120,11,46
Clc1c([N+](=O)[O-])c(Cl)cc(Cl)c1,2 4 6-trichloro-nitrobenzene,,5.46,18708-70-8,21.137587,0,0,1,1,0,0,6,0,14,0,0,12,10,29.038307,2.0741646,0,0,6,3,0,2,0,1,2,0,0,2.6456125,-2.0745666,-0.62528151,0.6414488,2.23406,-1.951164,-0.29955465,0.97661006,2.4114068,-1.81533,-0.29582971,0.98130649,2.4914889,4.702414,1,0.083333336,6,14,1,12,1,1,0.083333336,7,0,9.3009653,7.8200908,3.1547005,3.7236147,5.5197444,3.9442959,1.6547005,2.2996597,0,0,1.1524709,6,0,-0.68248361,-0.41041401,0.039628569,1.9795389,-0.80907702,-0.12434078,0.44536415,2.1879506,-0.49054509,-0.078923531,0.41955373,2.2644877,3.5857692,0.94750488,0.94750488,4.2385144,4.2385144,-4.2112079,0,4.9436808,4.6167841,0,14,14,1,0,10.083333,3.8062284,2.25,10.760031,4.0870709,2.4278374,3.6647508,3,0,1,0,3.687,-4.3779802,4.6324577,1,1,6,1,1,1,0,0,0,0.75025767,-0.75025767,0.41130936,0.34421924,31.616989,8.54778,9.0394926,0,0,0,6.6995511,0,88.745842,0,0,0,33.931049,0,0.77248049,0.68695492,0.19000401,0.22751954,0.31304508,0.03751554,137.9501,122.67689,33.931049,40.6306,55.903812,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,178.5807,0,0,0,178.5807,0,3,0,1,0,0,0,3.5550001,0,7.0856161,0,50.935009,0,0,10.50182,35.286369,0,120.20268,4.8126402,7.0856161,0,50.935009,10.50182,2.7567475,35.286369,0,117.44593,45.82,0.65002245,4.5849624,2.2966437,6.8894229,178.5807,194.73808,0,0,0,0,144.64966,33.931049,0,226.446,184,17,58
Clc1c(O)ccc(C(=O)OCC)c1,Benzoic acid  3-chloro-4-hydroxy-  ethyl ester,,5.0500002,16357-41-8,26.427137,1,1,0,0,2,0,6,0,22,1,3,13,9,36.293957,1.6497253,0,0,9,1,0,9,0,0,3,0,0,2.3853133,-2.3707802,-0.65753627,0.69059402,2.3646553,-2.3862929,-0.43390879,0.80684674,2.3942244,-2.1443701,-0.40574536,0.91769862,2.6004889,13.132863,2,0.15384616,6,22,1,13,2,3,0.23076923,15,0,9.8449354,7.836761,5.4391575,6.1378284,6.1470656,4.1826177,2.6951406,3.5067666,0,0,0.9100731,8,0,-0.76236129,-0.39484879,0.065022357,2.1142447,-0.83154619,-0.1947701,0.16488092,2.2391109,-0.51356232,-0.15089853,0.28292614,2.3927166,3.5029042,5.3928642,3.4055862,2.3816957,2.3464148,-2.5940688,0,4.6215243,4.9755998,-0.86914915,6.1776824,14,1.4740514,1.2124232,11.076923,5.0242214,3,9.4767551,4.2377696,2.5000541,3.0892541,3,1,1,0,2.507,-2.4661601,5.0416813,0,1,6,1,1,2,0,0,0,0.82635927,-0.82635927,0.35791537,0.36067069,76.833931,6.7282863,8.458519,22.058474,0,14.708499,0,0,29.581947,0,13.566921,0,16.070677,0,0.83628732,0.31498542,0.085479021,0.16371271,0.68501461,0.078233682,157.22809,59.219543,16.070677,30.779177,128.78772,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,188.00726,0,0,0,188.00726,0,4,0,1,0,0,0.23076923,2.2223001,25.385227,7.7454643,10.999887,20.926258,27.047791,0,3.5006065,52.929554,0,77.718086,4.90733,34.862103,25.385227,0,11.929609,0,52.929554,28.671722,72.474655,46.529999,0.6193822,4.7004399,2.709851,7.0807304,188.00726,210.47649,13.566921,0,0,0,143.66116,17.212255,27.133842,200.621,256,17,60
Cc1c(C)cccc1,o-xylene,,4,95-47-6,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.3570278,-2.3507404,-0.4184185,0.45129949,2.2882149,-2.1968319,-0.30415252,0.56460476,2.4425514,-2.0572729,-0.24054183,0.63114321,2.5930347,10.93207,0,0,6,18,0,8,1,0,0,12,0,5.9831276,5.309401,5.309401,5.9831276,3.8045304,2.8273504,2.8273504,3.8045304,0,0,0.6482805,4,0,-0.76844931,-0.33767274,-0.025732491,2.085763,-0.61190718,-0.21653849,0.073600292,2.2429025,-0.47906983,-0.15277179,0.12473771,2.3782048,0,1.5283216,1.5283216,2.8426673,2.8426673,-3.1731601,0,3.0649538,3.5371265,0,14,14,1,0,6.125,2.52,1.4876033,4.3645353,1.6948504,0.95031607,0.9246543,0,0,1,0,2.8418,-2.33272,3.6293876,0,1,6,1,1,0,0,0,0,0.061394688,-0.061394688,0.5,0.42004919,58.816898,0,0,0,0,0,0,67.651054,0,0,0,0,0,0,1,0.53492647,0,0,0.46507353,0,126.46796,67.651054,0,0,58.816898,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,0,2.3034401,0,0,0,0,6.37115,0,0,70.572739,0,66.652031,3.5915999,0,0,0,6.37115,0,70.572739,0,66.652031,0,0.8112781,4,1.8352377,5.6729054,126.46796,148.21979,0,0,0,0,126.46796,0,0,106.168,60,8,36
S(=O)(=O)(N)c1ccc(C)cc1,toluene-4-sulfonamide,,3.54,70-55-3,23.925137,1,1,0,0,2,0,6,0,20,1,3,11,7,36.257751,1.8128877,0,0,7,0,0,9,0,1,2,0,1,2.4274511,-2.3390443,-0.49661538,0.50828236,2.3634739,-2.5723195,-0.47001994,0.60867655,2.4042339,-2.0182767,-0.30732799,0.63563049,2.7225704,15.654863,1,0.090909094,6,20,0,11,2,1,0.090909094,14,0,8.4831276,6.9279928,4.309401,4.9831276,4.9990187,4.6408463,2.3213673,3.2103434,0,0,0.90993369,6,0,-0.77551651,-0.38429761,0.024039073,2.1719072,-1.3482624,-0.38001373,0.12770256,2.2350612,-0.4788526,-0.16350029,0.12293919,2.4520941,4.0742321,9.2594604,2.7402253,0.59285551,0.59228963,-1.4873563,1.4264003,3.0648508,4.4260764,-0.000480803,10.317824,14,1.0041627,0.000286707,9.090909,3.1640625,2.5,8.3703175,2.8870831,2.2628767,2.1968911,3,2,1,0,0.63200003,-2.0854101,4.4370871,0,1,6,1,1,1,0,0,0,0.5901044,-0.5901044,0.50539607,0.40274188,71.13105,0,31.616989,0,0,4.1846013,0,2.2085397,20.13512,0,0,32.016521,0,0,0.7755565,0.33702791,0.19849937,0.2244435,0.66297209,0.025944127,125.0917,54.360184,32.016521,36.201126,106.93264,4.1846013,0.5,1,0,0,0,0,1,0,0,0,1,0,161.29282,0,0,0,161.29282,0,3,0,1,0,0,0.090909094,0.64241999,31.291433,48.171688,6.6407428,0,3.185575,1.5507339,0,70.572739,0,33.326015,4.2552199,48.171688,0,1.5507339,3.185575,31.291433,70.572739,0,39.966759,60.16,0.68403846,4.4594316,2.3829169,6.5980496,161.29282,178.1976,32.016521,0,0,20.13512,99.035568,10.105608,52.151642,171.22,152,13,54
Fc1c([N+](=O)[O-])c(F)cc(F)c1,1 3 5-trifluoro-2-nitrobenzene,,3.1400001,315-14-0,16.268585,1,1,0,0,0,0,6,0,14,0,0,12,10,29.038307,2.0741646,0,0,6,0,3,2,0,1,2,0,0,2.6456125,-2.0425963,-0.65887004,0.6267069,2.2719686,-2.0383699,-0.43000081,0.85794514,2.286674,-1.8595113,-0.46126246,0.80848557,2.437391,7.051414,1,0.083333336,6,14,1,12,1,1,0.083333336,7,0,9.3009653,5.5523043,3.1547005,3.7236147,5.5197444,2.8104024,1.6547005,2.2996597,0,0,1.1200789,6,0,-0.67022061,-0.43010315,0.027646448,2.0108895,-0.8091532,-0.21939828,0.29571399,2.0642874,-0.49131492,-0.20264031,0.18789679,2.1956451,3.6222801,2.0112445,2.0112445,2.795239,2.795239,-2.7993455,0,4.6833243,3.4884436,0,14,14,1,0,10.083333,3.8062284,2.25,6.998806,2.5434468,1.4588833,1.4834243,3,0,1,0,2.3699999,-3.06005,3.3390768,1,1,6,1,1,1,0,0,0,1.1154283,-1.1154283,0.30658799,0.23146077,0,35.645023,9.0208454,0,18.041691,0,6.6995511,0,0,0,23.817272,11.908636,33.931049,0,0.49245748,0.5008983,0.32962996,0.50754249,0.4991017,0.17791255,68.483139,69.656952,45.839684,70.580925,69.407112,24.741241,0.5,1,0,0,0,0,1,0,0,0,1,0,139.06407,0,0,0,139.06407,0,3,1,1,0,0,0,2.0121,0,7.0856161,27.363054,50.935009,0,0,0,35.286369,0,47.637089,3.29704,7.0856161,44.880341,78.298065,0,2.7567475,35.286369,0,0,45.82,0.65002245,4.5849624,2.2966437,6.8894229,139.06407,156.29701,0,0,0,0,105.13302,33.931049,0,177.08099,184,17,58
O=C(C(=O)CC)CC,3 4-hexanedione,,2.5899999,4437-51-8,18.83193,1,1,0,0,2,0,0,0,18,0,2,8,4,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,3.3738623,-2.4164791,-0.16076425,0.083754964,2.485019,-2.4290562,-0.074145913,0.14291678,2.5094719,-2.1890135,-0.014585894,0.21881753,2.7256131,12.84807,3,0.42857143,0,17,2,7,2,3,0.42857143,15,0,6.5689139,5.23071,4.4142137,4.5689139,3.718744,2.7795687,2.3713202,2.5640435,0,0,0.78055644,5,0,-0.74626386,-0.25286466,-0.11013792,2.049861,-0.90419149,-0.19819143,-0.037,2.0570424,-0.51450276,-0.11226477,0.020136716,2.2734582,3.0237064,3.4927948,3.4927948,1.1052949,1.1052949,-1.2219856,0,1.6138992,3.1333764,0,14,14,1,0,8,3.9375,2.8125,6.1857958,2.9159999,2.00475,2.2547226,2,0,1,0,0.602,-0.67150003,3.2254457,0,1,0,1,0,3,0,0,0,0.57659453,-0.57659453,0.35967031,0.5,58.816898,31.616989,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0.67244709,0.20176145,0.20176145,0.32755294,0.79823858,0.12579149,90.433891,27.133842,27.133842,44.05088,107.35093,16.917038,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,1,0,0,0,1,0.94459999,0,11.375222,47.724434,0,0,0,0,0,37.736813,66.652031,3.0596001,47.724434,0,0,0,0,37.736813,11.375222,66.652031,34.139999,0.75787848,3.8073549,2.1055162,5.6514521,134.48477,133.32027,27.133842,0,0,0,90.433891,16.917038,27.133842,114.144,68,8,30
Oc1ccc(CCCCCCCCC)cc1,4-Nonylphenol,,5.79,104-40-5,43.205032,0,0,1,2,1,0,6,0,40,1,2,16,15,44.234665,1.1058667,0,0,15,0,0,24,0,0,1,0,0,1.8430493,-2.7092545,-0.64309478,0.70285231,2.639627,-2.5433898,-0.53807992,0.80591482,2.8081114,-2.4555357,-0.49986199,0.85431087,2.8953624,26.236967,8,0.5,6,40,0,16,9,8,0.5,34,0,11.639982,10.413469,9.9662552,10.639982,7.8256984,6.6056342,6.3820271,7.2483482,0,0,0.68831253,13,0,-0.80270869,-0.38186997,0.082487538,2.5422575,-0.76176244,-0.26386139,0.16445385,2.6936283,-0.53252578,-0.21605732,0.19305076,2.7778897,0.86865628,3.7747476,1.9803543,5.9353304,5.935133,-5.5623479,0,3.2519875,6.9230366,-0.0026758,9.5713825,14,1.018695,0.001597356,14.0625,9.0740738,7.0581717,12.021921,7.6703911,5.9159827,5.7633023,1,1,1,0,5.4650002,-5.6186099,7.0562339,0,1,6,1,1,8,1,0,0,0.21630979,-0.21630979,0.60500622,0.87816024,187.49339,0,8.458519,0,0,0,0,94.850967,0,0,13.566921,0,0,0,1,0.19475466,0,0,0.80524534,0,243.34436,47.392448,0,0,195.95192,0,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,243.34436,0,0,0,243.34436,0,7,0,1,0,0,1,4.6852698,25.385227,0,0,0,3.185575,18.868406,0,70.572739,132.07884,38.569443,6.9803801,0,25.385227,0,8.4290028,0,221.51997,0,33.326015,20.23,0.54356444,5,3.4482088,7.6130967,243.34436,284.99261,0,0,0,0,229.77745,0,13.566921,220.35599,594,16,68
S=C=S,carbon disulfide,,2.3499999,75-15-0,7.5599999,1,0,0,1,2,0,0,0,3,0,2,3,0,2.7548876,0.91829586,0,0,1,0,0,0,0,0,0,0,2,2.5298221,-1.0837172,-0.27467227,0.40452248,0.95386702,-0.91713917,0.12642027,0.86114639,1.2870392,-0.3783682,0.3800106,1.0522227,1.6382682,2.28,0,0,0,2,2,2,0,0,0,0,0,2.7071068,2.9494898,0.5,0.70710677,1.4142135,1.2247449,0,0,0,0,1.1291784,2,0,-0.67090118,-0.2437336,0.21358378,0.701051,-0.56582212,0.1368593,0.69070739,1.0957221,0.047494497,0.41529816,0.85693514,1.3724055,2.5270121,0,0,1.4133189,1.4133189,-1.5525219,0,1.3843852,1.772885,0,14,14,1,0,3,2,0,5.3508477,5.4321914,0,9.688942,0,0,1,0,0.74699998,-1.90312,1.9588494,0,1,0,1,0,0,0,0,0,0.25970036,-0.25970036,0.5,1,0,0,62.769024,0,0,0,0,0,0,0,0,0,19.760618,0,0.76056337,0.23943661,0.23943661,0.23943661,0.76056337,0,62.769024,19.760618,19.760618,19.760618,62.769024,0,0.5,1,0,0,0,0,1,0,0,0,1,0,82.52964,0,0,0,82.52964,0,1,0,0,0,0,0,1.0181,0,12.331166,0,0,0,0,0,0,0,90.384056,2.0191,0,0,0,0,0,0,12.331166,90.384056,64.18,0.99107605,2,0.91829586,2.5,82.52964,67.432213,62.769024,0,0,0,0,19.760618,62.769024,76.143005,4,0,6
FC(F)(F)c1ccccc1,1' 1' 1'-trifluorotoluene,,3.8,1998/8/8,17.324965,0,0,1,1,0,0,6,0,15,0,0,10,10,22.587347,1.5058231,0,0,7,0,3,5,0,0,0,0,0,2.4284251,-2.1978297,-0.56172669,0.62181705,2.3449936,-2.0521178,-0.45673874,0.72431755,2.458612,-1.9758023,-0.42773169,0.76287097,2.5241899,9.0750351,0,0,6,15,0,10,2,1,0.1,9,0,7.612884,5.0206447,3.8867514,4.612884,4.6051717,2.7276304,2.1606836,3.1051717,0,0,0.95336533,5,0,-0.74628943,-0.35410565,0.066074997,2.0005059,-0.55776858,-0.23243295,0.26019999,2.1616898,-0.464378,-0.19224222,0.16979267,2.2505581,0.91412759,2.0841193,2.0841193,2.5827987,2.5827987,-2.2351151,0,3.0649343,3.2032328,0,14,14,1,0,8.1000004,2.9387755,2.2857144,5.8510156,2.0359693,1.5297315,1.1912488,0,0,1,0,2.84076,-2.4414301,3.2581782,0,1,6,1,1,0,0,0,0,0.49770021,-0.49770021,0.84102434,0.33324838,31.616989,2.2085397,0,0,0,0,9.0455017,47.425484,0,0,35.725906,0,0,0,0.92822307,0.65981424,0,0.071776927,0.34018573,0.071776927,116.97692,83.15139,0,9.0455017,42.871033,9.0455017,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,126.02242,0,0,0,126.02242,0,3,0,1,0,0,1,3.0169001,0,0,0,0,3.185575,0,7.7595162,88.215919,0,44.880341,3.1561,0,44.880341,7.7595162,3.185575,0,88.215919,0,0,0,0.72192812,4.321928,2.1811337,6.3317261,126.02242,147.9716,0,0,0,0,126.02242,0,0,146.11099,114,11,48
S=C1NC=CC=C1,2-mercaptopyridine,,4.6799998,2637-34-5,16.133965,1,1,0,0,1,0,0,0,12,1,2,7,4,19.800268,1.6500224,0,0,5,0,0,5,0,1,0,0,1,2.2045689,-2.2997146,-0.56950355,0.63858306,2.1629891,-2.3974276,-0.48688978,0.76594043,2.2286124,-1.9138755,-0.42273012,0.86347163,2.5573416,7.2660351,0,0,0,12,3,7,0,0,0,9,0,5.112884,4.5341458,2.809401,3.4057775,3.3938468,2.4397228,1.2886752,1.9082483,0,0,0.84567302,4,0,-0.82265347,-0.38213047,0.098926321,1.7899677,-1.1328028,-0.28942072,0.23535709,1.8848525,-0.41940659,-0.18942772,0.28893918,2.1584868,1.812121,3.6797419,1.3253217,1.24427,1.2442716,-1.5725456,0,3.162061,3.1701632,-9.14E-06,12.038854,14.492982,1.0001153,5.45E-06,5.1428571,2.34375,1.5,4.0753727,1.773134,1.0766996,1.0323118,1,1,1,0,0.20299999,-1.9253,3.254379,0,1,6,1,1,0,0,0,0,0.19222774,-0.19222774,0.57573068,0.93364447,31.616989,20.299505,31.384512,0,0,0,0,24.484108,0,0,5.6825762,0,0,0,1,0.26586145,0,0,0.73413855,0,113.46769,30.166683,0,0,83.30101,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,113.46769,0,0,0,113.46769,0,3,0,1,0,0,0.71428573,0.98689997,18.01075,0.71334887,0,0,0,0,0,70.143913,0,45.192028,3.4014699,0,0,18.01075,0,0,70.143913,0.71334887,45.192028,44.119999,0.86312056,3.8073549,1.7608353,5.2548308,113.46769,125.49531,31.384512,0,0,5.6825762,67.724991,8.6756124,37.067089,111.168,42,5,30
Fc1ccc(OCC(=O)O)cc1,4-fluorophenoxyacetic acid,,3.1500001,405-79-8,21.71055,1,1,0,0,3,0,6,0,19,2,5,12,8,32.304253,1.7002237,0,0,8,0,1,7,0,0,3,0,0,2.1151397,-2.2539377,-0.63646996,0.58744341,2.31042,-2.4034164,-0.53807992,0.80591482,2.3382261,-2.0045111,-0.44851831,0.81383234,2.5392661,11.729449,3,0.25,6,19,1,12,2,3,0.25,12,0,8.9746914,6.1581826,4.5165076,5.2675848,5.6815405,3.2844331,2.1749206,3.0412414,0,0,0.9103899,8,0,-0.76246345,-0.43442473,0.085994951,2.03615,-0.94297916,-0.39827931,0.16445385,2.1448779,-0.46867573,-0.21605732,0.19305076,2.297359,3.4019537,6.7756438,3.7541747,1.1310273,1.2500321,-1.6005344,0,4.3383865,4.1187367,-0.99921912,3.8929298,14,1.0063882,4.2656031,10.083333,4.8888888,4,7.3345222,3.4413512,2.7433915,2.1033888,3,1,1,0,1.52,-1.7260799,4.1451159,0,1,6,1,1,3,0,0,0,0.92926157,-0.92926157,0.35686859,0.34408462,63.233978,8.458519,9.0208454,0,22.058474,0,14.708499,0,0,13.566921,0,11.908636,13.566921,2.503756,0.59285861,0.26125345,0.17594114,0.40714136,0.73874658,0.23120022,94.280266,41.546234,27.979313,64.746284,117.48032,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,159.02655,0,0,0,159.02655,0,4,0,1,0,0,0.66666669,1.2891001,10.999887,7.7454643,32.983234,46.311485,0,0,0,70.572739,0,20.203541,3.9530799,23.862217,25.960001,34.506245,5.2434282,0,70.572739,28.671722,0,46.529999,0.65002245,4.5849624,2.7882257,6.8100977,159.02655,179.13533,2.503756,0,0,0,114.68045,14.708499,29.637598,170.13899,223,12,54
Clc1c(Cl)cc(Cl)cc1O,2 3 5-trichlorophenol,,5.4499998,933-78-8,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5427721,-2.1184511,-0.6910857,0.65857822,2.1461186,-1.9015633,-0.26915595,0.98925126,2.4166389,-1.7947161,-0.27051494,1.0855711,2.4784513,4.5396209,0,0,6,13,0,10,1,0,0,7,0,7.7236147,7.0035944,3.1547005,3.7236147,4.6090608,3.5791476,1.6547005,2.2996597,0,0,1.1112119,5,0,-0.75388855,-0.41704744,0.022488285,1.8805363,-0.76160818,-0.10518465,0.44992617,2.1614063,-0.42728907,-0.067144528,0.4241446,2.2164855,1.6686276,2.434345,0.62584662,3.411375,3.4283447,-3.266753,0,3.8618779,4.1293325,-0.082792178,8.0444784,14,1.3304756,0.051521268,8.1000004,2.9387755,1.75,9.73248,3.6074834,2.1858258,3.5109761,1,1,1,0,3.444,-3.2258,4.2505817,0,1,6,1,1,0,0,0,0,0.43163231,-0.43163231,0.33134189,0.43789083,31.616989,13.559239,8.458519,0,0,0,0,0,88.745842,0,13.566921,0,0,0,1,0.65607178,0,0,0.34392822,0,155.94751,102.31276,0,0,53.634747,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.94751,0,0,0,155.94751,0,3,0,1,0,0,0,3.3524001,25.385227,0,0,0,0,0,10.50182,35.286369,0,122.68936,4.3136802,0,25.385227,0,15.745248,0,35.286369,0,117.44593,20.23,0.72192812,4.321928,2.0634208,6.3502398,155.94751,174.96573,0,0,0,0,142.38058,0,13.566921,197.448,110,13,48
Nc1c2c(nc3c1cccc3)cccc2,9-aminoacridine,,3.6900001,90-45-9,31.747931,1,1,0,0,1,0,14,0,25,1,2,15,13,32.771408,1.3108563,0,0,13,0,0,10,0,2,0,0,0,1.7818784,-2.2441912,-0.61819422,0.67386556,2.1980002,-2.3151612,-0.47440013,0.78958082,2.4003286,-1.8777395,-0.43657023,0.86816531,2.5690668,11.59207,0,0,16,27,0,17,0,0,0,11,0,10.250712,8.1433659,7.1188021,8.5436058,7.3601732,4.8905892,4.1547008,5.9663267,0,0,0.74519885,7,0,-0.80722594,-0.40752724,0.068509653,2.3380551,-1.3343648,-0.22940964,0.15337208,2.5242064,-0.40602389,-0.18821469,0.21362212,2.684087,2.3252995,6.4002423,2.1100655,1.0817338,2.5761044,-3.2678888,0,7.8092847,6.0909576,0.99908477,14,3.9619255,1.0073448,4.1709719,10.173011,4.1076388,1.7439446,6.4302883,2.5008342,1.0292636,1.0720724,2,2,1,0,2.8659999,-3.5409801,6.0744386,1,1,16,1,3,0,0,0,0,0.34558988,-0.34558988,0.23803312,0.70977324,130.88504,20.098654,0,0,0,0,0,0,0,17.742489,0,5.6825762,0,0,0.96741807,0.13431129,0.032581944,0.032581944,0.86568868,0,168.72618,23.425066,5.6825762,5.6825762,150.98369,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,174.40875,0,0,0,174.40875,0,4,0,3,0,0,0.93333334,2.9702001,32.897186,16.78553,0,0,0,0,0,150.57968,0,2.7567475,6.3661399,0,16.78553,0,0,12.19095,174.04266,0,0,38.91,0.61261392,5.0874629,2.553652,7.5372267,174.40875,247.12463,5.6825762,0,0,17.742489,150.98369,0,23.425066,194.237,326,25,82
O=C(N)c1ccncc1,isonicotinamide,,2.4100001,1453-82-3,17.562757,1,1,0,0,2,0,6,0,15,1,3,9,5,25.583809,1.7055873,0,0,6,0,0,6,0,2,1,0,0,2.2906082,-2.1626735,-0.64675891,0.70923918,2.1680353,-2.4582243,-0.58549821,0.73035002,2.1906376,-1.8471736,-0.48682365,0.86233366,2.4756575,8.1772423,1,0.11111111,6,15,1,9,0,1,0.11111111,8,0,6.6902347,4.7422132,3.309401,3.9831276,4.3045306,2.5032139,1.4940169,2.1498299,0,0,0.82617563,5,0,-0.81688458,-0.41175073,0.11678357,1.9215317,-1.3703232,-0.3335329,0.17726839,1.9581957,-0.42887276,-0.22810394,0.23386315,2.2078826,3.9632449,6.7784739,2.127924,0.26833135,0.27069321,-1.0127903,0,4.2663474,3.4637954,0.005501278,14,9.2571411,1.0346963,0.003288722,7.1111112,3.2396693,2,4.2856274,1.8080455,1.0337174,0.86095661,3,2,1,0,-0.38299999,-0.37886,3.4348791,0,1,6,1,1,1,0,0,0,0.60840923,-0.60840923,0.48791555,0.43331847,31.616989,42.807552,0,0,0,12.949531,0,0,0,17.742489,0,5.6825762,13.566921,0,0.74109471,0.2974444,0.15478095,0.25890526,0.7025556,0.10412432,92.16703,36.991985,19.249496,32.199028,87.374069,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,124.36606,0,0,0,124.36606,0,3,0,1,0,0,0.22222222,0.1805,32.897186,22.044313,0,0,27.047791,0,0,69.71508,0,0,3.27549,23.862217,16.78553,0,3.185575,32.897186,69.71508,5.2587838,0,55.98,0.7642045,4.1699252,2.1498685,6.0047355,124.36606,140.5016,19.249496,0,0,17.742489,74.424538,12.949531,36.991985,122.127,88,9,40
O=C(C)C,Acetone,,0.63,67-64-1,10.082758,1,1,0,0,1,0,0,0,10,0,1,4,2,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.5914834,-2.2570817,0.030568358,0.030568358,2.3120255,-2.2605827,0.123,0.123,2.3321912,-2.0299506,0.1057,0.1057,2.5532186,7.517242,0,0,0,9,1,3,2,0,0,8,0,3.5773504,2.9082482,2.5,2.5773504,1.7320508,1.2041241,1,1.1547005,0,0,0.73639923,2,0,-0.70667583,-0.12943164,-0.12943164,1.6632545,-0.81065768,-0.037,-0.037,1.6918643,-0.46890619,-0.054299999,-0.054299999,1.885358,1.6537946,2.3353055,2.3353055,0.43373477,0.43373477,-0.36672384,0,0.68980354,1.635874,0,14,14,1,0,4,1.3333334,0,2.997,0.86699998,0,0.64959973,1,0,1,0,0.097000003,0.063390002,1.7231903,0,1,0,1,0,0,0,0,0,0.29603511,-0.29603511,0.51184899,1,0,58.816898,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.8321805,0.1678195,0.1678195,0.1678195,0.8321805,0,67.275421,13.566921,13.566921,13.566921,67.275421,0,0.5,1,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,1,1,0,0,0,1,0.59530002,0,5.6876111,23.862217,0,0,0,0,0,0,66.652031,1.6355,23.862217,0,0,0,0,0,5.6876111,66.652031,17.07,0.95443398,2.5849626,1,3.5032582,80.842339,70.657326,13.566921,0,0,0,58.816898,8.458519,13.566921,58.079998,9,0,12
Nn1cnnc1,4-amino-1 2 4-triazole,,1.97,584-13-4,10.587172,1,1,0,0,2,0,5,0,10,1,3,6,0,15.219281,1.5219281,0,0,2,0,0,4,0,4,0,0,0,2.2743707,-2.1162093,-0.43394008,0.49514282,2.0412924,-2.4572191,-0.48204395,0.37160078,1.9436432,-1.7778177,-0.27094567,0.76804316,2.3432097,5.6928282,0,0,5,10,0,6,0,0,0,5,0,4.4057775,3.0736916,1.1547005,1.4142135,2.8938468,1.4909945,0,0,0,0,0.94130099,3,0,-0.85446477,-0.30116096,-0.003631806,1.6550406,-1.3814862,-0.30083117,0.054200001,1.5752957,-0.4548296,-0.17860858,0.22346133,1.9238827,5.8723593,5.6823692,1.3589275,-1.4903067,-1.4902929,0.2212263,0,2.5325861,2.2368858,3.55E-05,14,11.450214,1.0003989,2.11E-05,4.1666665,1.6326531,0.97959185,2.5994408,0.90063608,0.47480342,0.39019167,4,2,1,0,-1.6440001,0.03669,2.0212166,1,1,5,1,1,0,0,0,0,0.44343054,-0.44343054,0.49692327,0.44099078,21.480953,0,0,0,49.581036,0,0,0,0,18.842079,0,0,0,0,0.44851178,0.20957983,0,0.55148822,0.79042017,0.55148822,40.323032,18.842079,0,49.581036,71.061989,49.581036,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,89.904068,0,0,0,89.904068,0,2,0,1,0,0,0.66666669,-1.0081,32.774666,35.102585,0,0,0,0,0,33.57106,0,0,2.01724,0,35.102585,0,0,0,66.345726,0,0,56.73,0.91829586,3.5849626,1.4294733,4.7962174,89.904068,85.041878,18.842079,0,0,21.480953,0,49.581036,40.323032,84.082001,26,2,26
Clc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],4-chloro-3 5-dinitrobenzotrifluoride,,5.5300002,393-75-9,22.912586,0,0,1,1,0,0,6,0,19,0,0,17,13,44.304253,2.3318026,0,0,7,1,3,2,0,2,4,0,0,2.909852,-2.1435955,-0.25828916,0.072834469,2.4162226,-2.0773365,0.033500001,0.42019999,2.5060296,-1.989942,0.1108,0.44499785,2.5671313,8.7274141,2,0.11764706,6,19,2,17,2,3,0.17647059,11,0,13.378315,8.4499073,3.6547005,4.2236147,7.6417532,4.2161045,1.9047005,2.588335,0,0,1.2173766,6,0,-0.67682141,-0.41828915,-0.12069767,2.2251062,-0.81282771,-0.1265,0.26019999,2.3418536,-0.49550107,-0.049199998,0.24021988,2.4171278,6.6361647,2.3190334,2.3190334,3.951503,3.951503,-4.2462583,0,5.6833973,5.0040302,0,14,14,1,0,15.058824,5.3254437,3.4844444,12.021382,4.1866183,2.7059803,2.960526,6,0,1,0,3.3727601,-4.7561798,4.7485666,0,1,6,1,1,2,0,0,0,1.6001403,-1.6001403,0.2618362,0.16140667,0,41.881596,0,4.5197463,0,0,22.444605,0,29.581947,0,35.725906,0,67.862099,0,0.55297232,0.65920532,0.33592454,0.44702768,0.34079471,0.11110316,111.7092,133.16995,67.862099,90.306702,68.845947,22.444605,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,202.0159,0,0,0,202.0159,0,4,1,1,0,0,0,3.4867001,0,14.171232,0,101.87002,3.185575,0,11.260122,35.286369,0,89.54248,4.9879799,14.171232,44.880341,109.62953,6.6861815,5.513495,35.286369,0,39.148643,91.639999,0.52255934,5.0874629,2.5654423,7.9257059,202.0159,220.58417,0,0,0,0,134.15381,67.862099,0,270.54999,474,27,86
Oc1c(C(C)(C)C)cc(O)c(C(C)(C)C)c1,2 5-diterbutyl hydroquinone,,4.7600002,88-58-4,40.913445,0,0,1,1,2,0,6,0,38,2,4,16,14,46.01078,1.2108101,0,0,14,0,0,22,0,0,2,0,0,2.8089619,-2.6462831,0.023804931,0.084551156,2.6039021,-2.5475702,0.0807143,0.123,2.7180152,-2.3844321,0.1057,0.21005003,2.8729057,24.050554,0,0,6,38,0,16,2,2,0.125,32,0,12.723615,11.049128,10.1547,10.723615,7.0317106,5.6019139,5.1547008,5.8770099,0,0,0.73169494,7,0,-0.79224968,-0.20742017,-0.13619506,2.652169,-0.76305103,-0.14391297,-0.037,2.7978168,-0.5234707,-0.054299999,-0.033442404,2.9088044,1.7773654,5.6747475,2.1420727,4.3724985,4.3721585,-3.4261158,0,3.4274309,6.6723046,-0.003694221,9.4308701,14,1.0246782,0.002206442,14.0625,4.3491125,3.25,12.021921,3.6763413,2.7240686,2.7622929,2,2,1,0,4.3579998,-4.0732398,6.5766892,0,1,6,1,1,2,0,0,0,0.38059276,-0.38059276,0.33283743,0.5,212.48477,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.10577026,0,0,0.89422977,0,256.53564,27.133842,0,0,229.40181,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,256.53564,0,0,0,256.53564,0,4,0,1,0,0,1,3.6928,50.770454,0,0,0,6.37115,0,0,35.286369,0,210.44295,6.7171602,0,50.770454,0,16.858006,0,35.286369,0,199.95609,40.459999,0.54356444,5,2.6594822,7.7230892,256.53564,273.54568,0,0,0,0,229.40181,0,27.133842,222.32799,408,25,84
O(C)c1c2c(OC(=O)C=3C(=O)CCC2=3)c2c(OC3OC=CC23)c1,Aflatoxin B1,,4.1700001,1162-65-8,42.733517,0,0,2,2,5,0,6,0,35,0,5,23,14,51.508713,1.4716775,0,0,17,0,0,12,0,0,6,0,0,1.5062982,-2.3872719,-0.60033596,0.57791638,2.6284835,-2.4051657,-0.52971125,0.66717029,2.7038968,-2.1399868,-0.37202707,0.76569051,2.8845043,22.698484,1,0.037037037,6,39,4,27,1,1,0.037037037,29,0,15.714814,12.250455,9.8009653,10.886387,11.185872,7.4132323,5.073132,6.3745747,2,2,0.88341492,9,0,-0.78725034,-0.47118095,0.023335293,2.6905239,-0.91213644,-0.37145346,0.12186703,2.7985785,-0.51464289,-0.21604747,0.17916662,2.9616132,6.2098379,6.4972968,6.4972968,2.3254769,2.3254769,-4.1207061,0,7.6004195,7.9575167,0,14,14,1,0,15.270233,5.5,2.0828402,11.693568,4.1568484,1.5585706,2.1134083,6,0,1,0,1.216,-3.5164001,7.7300334,1,1,23,1,5,1,1,0,0,1.767653,-1.767653,0.171134,0.18531056,51.842564,34.934074,32.725533,44.116947,0,14.708499,14.708499,2.2085397,0,0,0,0,29.637598,7.5112681,0.71356404,0.16935672,0.15985328,0.28643596,0.8306433,0.1265827,165.82765,39.357407,37.148865,66.565865,193.03612,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,232.39352,0,0,0,232.39352,0,5,1,5,0,0,0.086956523,2.0767,32.999664,13.433075,67.250824,0,6.37115,38.569443,4.4107962,58.172981,37.736813,15.730285,7.7171998,58.724319,32.999664,0,38.224308,3.185575,92.72422,13.433075,35.383869,71.059998,0.47555268,5.7548876,2.9159722,8.799674,232.39352,339.79614,34.645111,0,0,0,157.36914,40.379272,34.645111,312.27698,999,44,138
c1(-c2ccncc2)ccncc1,4 4'-dipyridyl,,3.25,553-26-4,25.134344,1,1,0,0,2,0,12,0,20,0,2,12,10,27.21928,1.3609641,0,0,10,0,0,8,0,2,0,0,0,1.829927,-2.2026258,-0.62265533,0.7213912,2.1673689,-2.0326467,-0.53807992,0.80591482,2.3599093,-1.8658352,-0.49986199,0.85431087,2.5094316,11.385656,1,0.07692308,12,21,0,13,0,1,0.07692308,9,0,8.2257681,6.5132294,5.6188021,6.8115549,5.9663267,3.7708294,2.7380338,3.9663265,0,0,0.73297548,7,0,-0.75213075,-0.35712081,0.09636227,2.1152592,-0.72525668,-0.26386139,0.16445385,2.2759559,-0.40572703,-0.21605732,0.19305076,2.4297993,4.1471233,3.3805799,3.3805799,2.0066223,2.033978,-2.5772731,0,6.3168888,4.8670769,0.062249959,14,8.1810503,1.2635957,0.038180292,8.5917158,4.296875,2.25,5.3706241,2.5553384,1.2859687,1.1436468,2,0,1,0,1.402,-1.29498,4.9122615,0,1,12,1,2,1,0,0,0,0.48463649,-0.48463649,0.20403703,0.5,67.651054,81.198021,0,0,0,0,0,0,0,0,0,11.365152,0,0,0.92906278,0.070937216,0.070937216,0.070937216,0.92906278,0,148.84908,11.365152,11.365152,11.365152,148.84908,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,160.21423,0,0,0,160.21423,0,4,0,2,0,0,0.16666667,2.1436,0,33.57106,0,0,0,0,0,145.80132,0,0,4.7467999,0,33.57106,0,0,6.37115,139.43016,0,0,25.780001,0.68129086,4.7004399,2.5500309,6.8458409,160.21423,202.08588,11.365152,0,0,0,148.84908,0,11.365152,156.188,198,14,58
Clc1c(Cl)ccc(N)c1,3 4-Dichloroaniline,,4.75,95-76-1,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-2.2010581,-0.63048345,0.63680255,2.1463821,-2.3224196,-0.34239471,0.96639222,2.3678286,-1.8466828,-0.33266592,0.97888774,2.5002615,5.6460352,0,0,6,14,0,9,1,0,0,8,0,6.8533711,6.077188,3.2320509,3.8533711,4.1983771,3.1606023,1.7380339,2.4663265,0,0,0.98833424,5,0,-0.81196928,-0.39184332,0.040191468,1.906173,-1.3342314,-0.136136,0.38567868,2.1344633,-0.4061524,-0.13494298,0.41157106,2.2458644,1.6183875,2.8750026,0.51761079,2.5425026,2.5425026,-2.5445032,0,3.7117977,3.8563895,0,14,14,1,0,7.1111112,2.7222223,1.704142,7.0133772,2.6796961,1.6744504,2.088191,1,2,1,0,2.4530001,-2.5743401,3.9566464,1,1,6,1,1,0,0,0,0,0.26306421,-0.26306421,0.26962081,0.38154137,47.425484,15.739044,0,0,0,0,0,0,59.163895,17.742489,0,0,0,0,1,0.54905319,0,0,0.45094678,0,140.07091,76.90638,0,0,63.164528,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.07091,0,0,0,140.07091,0,3,0,1,0,0,0,2.5755999,32.897186,0,0,0,0,0,7.0012131,52.929554,0,81.054039,4.08744,0,0,0,7.0012131,2.7567475,85.826744,0,78.297287,26.02,0.7642045,4.1699252,2.0374763,6.0213828,140.07091,158.83189,0,0,0,17.742489,122.32842,0,17.742489,162.019,84,10,42
Oc1ccc(C#N)cc1,4-hydroxy-benzonitrile,,5.1500001,767-00-0,17.555965,1,1,0,0,2,0,6,0,14,1,3,9,6,22.041843,1.5744175,0,0,7,0,0,5,0,1,1,0,0,2.242151,-2.1453214,-0.67298919,0.70816714,2.1275413,-1.976015,-0.58883101,0.78148717,2.323679,-1.8332676,-0.48688444,0.89171857,2.4403195,6.1260352,0,0,6,14,0,9,0,1,0.11111111,7,1,6.6902347,4.7038283,3.809401,4.6902347,4.3256984,2.5185809,2.0713673,3.0412414,0,0,0.77805269,6,0,-0.76485562,-0.46303111,0.15310606,1.9008077,-0.76171517,-0.33014289,0.1642675,2.0710144,-0.42922848,-0.21572785,0.29517204,2.1955645,2.6520169,3.9074433,2.0085933,1.4405735,1.4377724,-1.7000331,0,4.526958,3.4514122,-0.015437021,8.8046799,14,1.0829674,0.009274781,7.1111112,3.2396693,2,4.3408594,1.835263,1.0516084,0.88517988,2,1,1,0,1.258,-1.37386,3.5141044,0,1,6,1,1,1,0,0,0,0.38078454,-0.38078454,0.34383965,0.50115126,63.233978,2.2085397,28.758026,0,0,0,0,0,0,0,31.30941,0,0,0,1,0.24945758,0,0,0.7505424,0,125.50996,31.30941,0,0,94.200546,0,0.5,1,0,0,0,0,1,0,0,0,1,0,125.50996,0,0,0,125.50996,0,3,0,1,0,0,0,1.2638839,25.385227,0,0,47.661102,3.185575,0,0,70.572739,0,5.2434282,3.2821801,0,56.444584,0,25.03075,0,70.572739,0,0,44.02,0.7642045,4.1699252,2.2501361,5.9860415,125.50996,146.62631,17.742489,0,0,0,73.901039,20.299505,31.30941,119.123,90,9,40
S=C(NCC)N,N-ethylthiourea,,1.6799999,625-53-6,15.714344,1,1,0,0,1,0,0,0,14,2,3,6,2,22.548082,1.6105772,0,0,3,0,0,8,0,2,0,0,1,2.6925194,-2.4751043,-0.21717167,0.37240893,2.3676951,-2.6885266,-0.12024346,0.54526436,2.3479147,-2.1854887,0.030084707,0.59538734,2.6572337,9.8856564,1,0.2,0,13,1,5,2,2,0.40000001,12,0,4.9915638,4.509202,2.2071068,2.284457,2.7700555,2.2117078,0.70710677,0.70710677,0,0,0.90426773,4,0,-0.8469944,-0.26624537,0.067223765,1.8098701,-1.3708816,-0.25874421,0.16822332,1.7850732,-0.51143783,-0.060586665,0.19525605,2.1069388,3.8410003,5.1565843,1.0253375,-0.23181827,-0.23181827,-0.41934964,0,1.2358614,2.8441823,0,14,14,1,0,6,3.2,5.3333335,5.6011467,2.9386189,4.8174076,2.7432725,2,3,1,0,-0.26899999,-1.0726,2.8611057,0,1,0,1,0,1,0,0,0,0.29288363,-0.29288363,0.42237222,0.65523112,29.408449,33.466129,31.384512,0,0,0,0,0,0,17.742489,5.6825762,0,0,0,1,0.19905029,0,0,0.80094969,0,117.68416,23.425066,0,0,94.259094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,117.68416,0,0,0,117.68416,0,2,0,0,0,0,0.83333331,-0.1605,50.90794,0.28452146,0,18.439579,0,0,0,0,0,78.518044,3.0463099,0,0,18.01075,0,32.897186,0,18.7241,78.518044,70.139999,0.85240519,3.321928,1.9086127,4.7417293,117.68416,106.28821,31.384512,0,0,23.425066,49.707954,13.166624,54.809578,104.177,32,3,20
N#Cc1c(C#N)cccc1,phthalonitrile,,3.1300001,91-15-6,18.947172,1,1,0,0,2,0,6,0,14,0,2,10,6,19.302969,1.3787835,0,0,8,0,0,4,0,2,0,0,0,2.4021873,-2.1157646,-0.65279055,0.6932503,2.1282065,-1.9840984,-0.55504638,0.78048599,2.2548954,-1.8063048,-0.4749389,0.87015957,2.4374807,5.6928282,0,0,6,14,0,10,0,2,0.2,6,2,7.3973413,5.2038283,4.309401,5.3973413,4.8805399,2.7745638,2.3273504,3.4663265,0,0,0.73902464,5,0,-0.73639572,-0.44747201,0.11788028,1.9126631,-0.59327251,-0.33218101,0.20308582,2.0287313,-0.39903289,-0.20942746,0.29973048,2.2098784,3.5108738,2.1949356,2.1949356,2.2006752,2.2006752,-2.6028025,0,5.6064067,3.8629091,0,14,14,1,0,8.1000004,4,1.9911112,4.3536477,1.9757081,0.91611898,0.86015373,2,0,1,0,1.224,-2.08674,3.9313772,0,1,6,1,1,2,0,0,0,0.38162103,-0.38162103,0.26490647,0.5,63.233978,4.4170794,40.59901,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.2468777,0,0,0.75312227,0,143.73505,35.484978,0,0,108.25007,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.73505,0,0,0,143.73505,0,3,0,1,0,0,0.40000001,1.429968,0,0,0,95.322205,6.37115,0,0,70.572739,0,0,3.5871999,0,62.118713,0,39.574642,0,70.572739,0,0,47.580002,0.72192812,4.321928,2.2026694,6.3328643,143.73505,167.92674,35.484978,0,0,0,67.651054,40.59901,35.484978,128.134,117,12,44
Clc1ccc(Cl)cc1,1 4-Dichlorobenzene,,4.4400001,106-46-7,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.2646422,-2.1171947,-0.65998107,0.67163789,2.0990884,-1.906215,-0.37434745,0.90708369,2.3306806,-1.78545,-0.36098582,0.93334645,2.4416854,5.2128282,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.577188,3.309401,3.9831276,3.7876937,2.9552605,1.8213673,2.6329932,0,0,0.95968264,5,0,-0.72125953,-0.39571688,0.041497033,1.8197891,-0.52462763,-0.15035243,0.40025681,2.0600414,-0.3900961,-0.11690723,0.38086894,2.1558142,0.54838628,1.0529281,1.0529281,3.174834,3.174834,-2.8365529,0,3.4923189,3.4949889,0,14,14,1,0,6.125,2.52,1.8,6.4624743,2.6814394,1.9294685,2.1660917,0,0,1,0,3.0899999,-2.8534601,3.665642,0,1,6,1,1,0,0,0,0,0.16448756,-0.16448756,0.35093743,0.5,63.233978,9.0394926,0,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.45012996,0,0,0.54987007,0,131.43736,59.163895,0,0,72.273468,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.43736,0,0,0,131.43736,0,3,0,1,0,0,1,2.9934001,0,0,0,0,0,0,7.0012131,70.572739,0,78.297287,3.6461999,0,0,0,7.0012131,0,70.572739,0,78.297287,0,0.8112781,4,1.9905418,5.649457,131.43736,148.97841,0,0,0,0,131.43736,0,0,147.004,62,7,36
s1cccc1,thiophene,,2.75,110-02-1,12.607172,1,1,0,0,0,0,5,0,9,0,0,5,5,12.529325,1.3921472,0,0,4,0,0,4,0,0,0,0,1,2.2340245,-1.9131449,-0.6510545,0.74549001,2.0065556,-1.7089005,-0.52013087,0.89396775,2.2587836,-1.5795152,-0.48382372,0.94326669,2.3865833,6.6528282,0,0,5,9,0,5,0,0,0,4,0,3.5355339,3.5341458,2.309401,2.8284271,2.5,2.4142137,1,1.5,0,0,0.83021754,2,0,-0.77367389,-0.39675102,0.14590515,1.6220416,-0.54883218,-0.24807368,0.27700877,1.8716173,-0.40460122,-0.20191565,0.32007268,1.9862019,0.044817954,0.63724667,0.63724667,1.7754658,1.7754658,-1.6700976,0,2.3846009,2.4492869,0,14,14,1,0,3.2,1.4400001,0.63999999,3.1554077,1.4137596,0.62412763,0.89219755,0,0,1,0,1.557,-1.03863,2.5937607,0,1,5,1,1,0,0,0,0,0.16713437,-0.16713437,1,0.4155958,0,0,0,19.760618,0,0,0,31.616989,35.569111,0,0,0,0,0,1,0.77272725,0,0,0.22727272,0,86.946716,67.186104,0,0,19.760618,0,0,0,0,0,0,0,1,0,0,0,1,0,86.946716,0,0,0,86.946716,0,2,0,1,0,0,1,1.7481,0,0,0,0,0,0,0,66.918388,0,31.277687,2.4319,0,0,0,0,0,66.918388,0,31.277687,0,0.9709506,3.321928,1,4.2402239,86.946716,96.492783,0,0,0,0,86.946716,0,0,84.141998,15,0,20
c12c(c3c(cc1)cccc3)ccc1c2cccc1,chrysene,,5.21,218-01-9,39.681515,0,0,1,1,0,0,18,0,30,0,0,18,18,29.128517,0.9709506,0,0,18,0,0,12,0,0,0,0,0,1.5523551,-2.2574656,-0.63991678,0.68574291,2.2072012,-2.0213892,-0.51137674,0.80995739,2.4520714,-1.8817276,-0.46687403,0.86691797,2.5957236,13.118484,0,0,21,33,0,21,0,0,0,12,0,11.949383,9.9282036,9.9282036,11.949383,8.9326534,6.2260675,6.2260675,8.9326534,0,0,0.69851387,9,0,-0.75331002,-0.40348125,0.078452572,2.4890001,-0.54086578,-0.25802985,0.17424162,2.7167449,-0.39775074,-0.20117548,0.21238786,2.8509977,0,3.2411687,3.2411687,5.1465564,5.1465564,-6.8799896,0,9.7905436,7.4555573,0,14,14,1,0,11.795918,4.8355556,1.983471,7.6316967,3.0394349,1.2201965,1.2886692,0,0,1,1,5.5679998,-7.0185199,7.5280051,1,1,21,1,4,0,1,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,5,0,4,0,0,0,5.1462002,0,0,0,0,0,0,0,227.15601,0,0,7.8959999,0,0,0,0,15.437786,211.71822,0,0,0,0.55642158,5.3923173,2.8300219,8.0559874,202.95317,309.51138,0,0,0,0,202.95317,0,0,228.29399,545,32,102
O=[N+]([O-])c1ccc(OC=O)cc1,4-nitrophenylformate,,5.0999999,1865-01-6,19.961966,1,1,0,0,1,0,6,0,17,0,1,12,7,30.225744,1.7779849,0,0,7,0,0,5,0,1,4,0,0,2.2324765,-2.1374724,-0.58348817,0.62525958,2.2220418,-2.0763242,-0.5133813,0.71767384,2.3687522,-1.8761271,-0.42869008,0.77734911,2.4737887,9.596035,2,0.16666667,6,17,2,12,0,3,0.25,9,0,8.9746914,5.966958,3.8867514,4.6902347,5.736382,3.0856512,1.8213673,2.6329932,0,0,0.92995971,8,0,-0.72231859,-0.44206306,0.046758,2.0318887,-0.91057116,-0.30745962,0.14568873,2.1643605,-0.49113557,-0.20979396,0.18760051,2.2816963,4.9576983,4.2997971,4.2997971,1.8816128,1.8816128,-2.2787786,0,5.3796787,4.1061983,0,14,14,1,0,10.083333,4.8888888,3.1141868,6.7430162,3.1344228,1.9308385,1.7612885,5,0,1,0,1.751,-2.4175501,4.0088601,1,1,6,1,1,2,0,0,0,1.0380504,-1.0380504,0.35097349,0.25878686,31.616989,35.645023,8.458519,0,0,6.6995511,28.308455,0,0,0,0,0,50.001724,0,0.47110313,0.31109092,0.31109092,0.52889687,0.68890905,0.21780594,75.720535,50.001724,50.001724,85.009727,110.72854,35.008007,0.5,1,0,0,0,0,1,0,0,0,1,0,160.73026,0,0,0,160.73026,0,4,1,1,0,0,0.75,1.13,10.999887,7.0856161,46.065289,50.935009,0,0,0,70.572739,0,8.0001755,3.9788401,30.947832,10.999887,50.935009,5.2434282,2.7567475,70.572739,0,22.203074,72.120003,0.65002245,4.5849624,2.7351544,6.8169379,160.73026,174.28711,13.566921,0,0,0,82.420082,64.743256,13.566921,167.12,215,14,54
NCCc1ccccc1,phenethylamine,,3.97,64-04-0,22.514723,1,1,0,0,1,0,6,0,20,1,2,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.1212187,-2.4825366,-0.60494685,0.65817881,2.412118,-2.666069,-0.49745893,0.76301652,2.4144678,-2.2072854,-0.46318862,0.8069728,2.6872289,11.365277,2,0.22222222,6,20,0,9,3,2,0.22222222,14,0,6.5270977,5.378315,4.8009648,5.5270977,4.4318519,3.1724854,2.7642369,3.7247448,0,0,0.69648081,6,0,-0.83925039,-0.37254024,0.072421826,2.1313999,-1.3632231,-0.24976701,0.15572229,2.2243085,-0.50844002,-0.20407511,0.18118355,2.4122171,2.0477836,2.3843462,1.6197062,-1.1355619,1.6995442,-1.6604334,0,3.0649536,3.8690574,0.99854636,14,4.1630893,1.0110104,3.8951511,7.1111112,3.9200001,2.3801653,5.2900672,2.7933025,1.6258962,1.641862,1,2,1,0,1.25,-1.11127,3.9696393,0,1,6,1,1,2,0,0,0,0.16080862,-0.16080862,0.70873624,0.81474817,15.808495,0,20.299505,0,0,0,0,81.251015,0,17.742489,0,0,0,0,1,0.73273426,0,0,0.26726571,0,135.1015,98.9935,0,0,36.108002,0,0.5,1,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,1,1.18777,32.897186,0,0,18.439579,3.185575,18.868406,0,88.215919,0,0,3.9200399,0,0,0,3.185575,32.897186,107.08433,18.439579,0,26.02,0.7642045,4.1699252,2.3334491,5.9761019,135.1015,158.07326,0,0,0,0,117.35902,0,17.742489,121.183,94,8,38
Clc1ccc(NC)cc1,4-chloro-N-methylaniline,,5.1500001,932-96-7,20.934343,1,1,0,0,0,0,6,0,17,1,1,9,8,25.835384,1.5197284,0,0,7,1,0,8,0,1,0,0,0,2.2327912,-2.3491473,-0.60850888,0.65065199,2.2343571,-2.3903334,-0.43702871,0.80345196,2.3726549,-2.0164371,-0.41258278,0.84959525,2.5734665,9.8256559,1,0.11111111,6,17,0,9,1,1,0.11111111,11,0,6.6902347,5.9432945,4.309401,4.9831276,4.3256984,3.138314,1.8213673,2.6329932,0,0,0.82941276,6,0,-0.83116657,-0.37583569,0.061115246,1.9975371,-0.98131436,-0.20606253,0.21728884,2.1799743,-0.47149971,-0.16640481,0.2583878,2.3188388,1.4096291,2.6260598,1.5416737,2.2375169,2.2375169,-2.1915355,0,3.5094886,3.8789854,0,14,14,1,0,7.1111112,3.2396693,2,5.916132,2.6256013,1.5801311,1.7259338,1,1,1,0,2.145,-1.91563,4.0074725,1,1,6,1,1,1,0,0,0,0.27356088,-0.27356088,0.41428119,0.699359,63.233978,11.219297,33.89946,0,0,0,0,0,29.581947,0,5.6825762,0,0,0,1,0.24554516,0,0,0.75445485,0,143.61726,35.264523,0,0,108.35274,0,0.5,1,0,0,0,0,1,0,0,0,1,0,143.61726,0,0,0,143.61726,0,3,0,1,0,0,1,2.3817,0,18.01075,0,0,0,32.897186,3.5006065,70.572739,0,41.905392,4.0998702,0,0,0,3.5006065,20.767498,70.572739,0,72.04583,12.03,0.7642045,4.1699252,2.2501361,5.9860415,143.61726,161.00186,0,0,0,5.6825762,137.93468,0,5.6825762,141.601,90,9,40
Oc1ncncc1,4-hydroxypyrimidine,,2.2,51953-18-5,12.709172,1,1,0,0,3,0,6,0,11,1,4,7,2,20.053747,1.823068,0,0,4,0,0,4,0,2,1,0,0,2.2149367,-2.0401833,-0.68044657,0.70930374,2.0307517,-1.9645855,-0.70380884,0.65971774,2.1664052,-1.754433,-0.49233335,0.85552055,2.3070238,7.0128279,0,0,6,11,0,7,0,0,0,5,0,5.112884,3.5736916,2.2320509,2.6986706,3.3938468,1.8438188,0.62200844,0.90824831,0,0,0.86849552,4,0,-0.73505229,-0.47775918,0.15290926,1.7090774,-0.76278716,-0.39222956,0.088023081,1.813858,-0.43053278,-0.23455724,0.2529667,1.9757529,4.6377406,4.1927452,1.8655264,-0.44010618,-0.021570956,-0.60830069,0,3.2737813,2.5915823,-0.002307084,9.608614,10.82455,1.0552356,4.369257,5.1428571,2.34375,1.5,3.3105376,1.3765241,0.79184914,0.65100497,3,1,1,0,-0.373,-0.23705,2.5681524,0,1,6,1,1,0,0,0,0,0.5888207,-0.5888207,0.36634263,0.37753308,0,15.808495,20.299505,0,37.740047,0,0,0,0,0,19.249496,5.6825762,0,0,0.56041133,0.25239968,0.057527527,0.4395887,0.74760032,0.38206115,55.357498,24.932074,5.6825762,43.422626,73.848053,37.740047,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,98.780121,0,0,0,98.780121,0,3,0,1,0,0,0.2857143,0.1822,25.385227,33.57106,0,0,0,0,0,51.64307,0,4.8146005,2.3696799,0,58.956287,0,4.8146005,0,51.64307,0,0,46.009998,0.86312056,3.8073549,1.7608353,5.2548308,98.780121,105.99593,11.365152,0,0,0,36.108002,37.740047,24.932074,96.088997,42,5,30
OCCCCCCC,1-heptanol,,3.76,111-70-6,23.790688,1,0,0,1,1,0,0,0,24,1,2,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,1,0,0,2.5300605,-2.6754158,-0.21570982,0.28516293,2.6137245,-2.545491,-0.13201973,0.27622572,2.7677951,-2.4274249,-0.12192843,0.34999806,2.8618639,17.491312,5,0.71428573,0,23,0,7,7,5,0.71428573,23,0,6.2426405,5.6898541,5.2426405,5.2426405,3.9142137,3.5233345,3.2071068,3.2071068,0,0,0.69128907,7,0,-0.8030231,-0.22666144,-0.022120884,2.2843304,-0.87370586,-0.12316189,-0.024761086,2.4119201,-0.5315969,-0.1209154,0.043069489,2.4948401,1.3327221,2.3981721,1.3011568,2.4459772,2.4459772,-1.6521587,0,0,3.530627,0,14,14,1,0,8,7,7.1999998,8,7,7.1999998,7,1,1,1,0,2.319,-1.97786,3.6520035,0,1,0,1,0,5,0,0,0,0.22042599,-0.22042599,0.82614315,1,108.45092,0,0,22.058474,0,0,0,29.408449,0,0,0,13.566921,0,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,4,0,0,0,0,1,1.9491,25.385227,0,0,20.926258,0,0,0,0,94.342026,33.326015,3.58448,0,25.385227,0,0,0,94.342026,20.926258,33.326015,20.23,0.75787848,3.8073549,2.6100054,5.5676222,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,116.20399,84,5,26
O=C(O)Cc1ccc(CCCC)cc1,4-n-butylphenylethanoic,,3.5999999,14377-19-6,33.392689,1,0,0,1,2,0,6,0,30,2,4,14,11,38.187168,1.2729056,0,0,12,0,0,16,0,0,2,0,0,2.1287749,-2.5889962,-0.56478226,0.540151,2.5270543,-2.4532869,-0.50784129,0.53463477,2.6695085,-2.3358881,-0.37261271,0.68227106,2.7859635,18.449312,5,0.35714287,6,30,1,14,4,5,0.35714287,23,0,10.388906,8.4932899,7.6378284,8.3889055,6.7195454,5.0168653,4.5891342,5.5648446,0,0,0.74476486,10,0,-0.79402882,-0.41283941,0.086298116,2.3707554,-0.88940871,-0.28684941,0.080415837,2.4879224,-0.52908134,-0.22396995,0.20019826,2.6346018,2.2444441,5.6358418,2.7848711,3.3074062,3.4175713,-3.6764197,0,4.0194964,5.6731997,-0.99424309,4.7626972,14,1.0360659,3.0746324,12.071428,6.4775085,4.8888888,9.3661032,4.9183984,3.651001,3.2904449,2,1,1,0,3.3280001,-3.4353299,5.7764993,0,1,6,1,1,5,0,0,0,0.46190482,-0.46190482,0.66211003,0.56554258,76.833931,0,15.808495,0,0,0,14.708499,67.651054,0,13.566921,0,0,13.566921,0,0.86011672,0.46891686,0.067117848,0.13988326,0.53108311,0.072765425,173.86041,94.784897,13.566921,28.275419,107.35093,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,202.13583,0,0,0,202.13583,0,5,0,1,0,0,0.71428573,2.65624,0,7.7454643,23.862217,25.385227,6.37115,37.736813,0,70.572739,37.736813,33.326015,5.63938,23.862217,0,25.385227,6.37115,0,146.04636,7.7454643,33.326015,37.299999,0.59167278,4.8073549,3.061985,7.2513466,202.13583,236.49074,0,0,0,0,160.29349,14.708499,27.133842,192.258,356,15,62
[As](=O)(c1ccccc1)(c1ccccc1)c1ccccc1,triphenylarsine oxide,,3.3699999,1153-05-5,46.793896,0,0,1,1,1,0,18,0,35,0,1,20,18,45.862896,1.3103684,0,0,18,0,0,15,0,0,1,0,0,1.8020881,-2.3783062,-0.6409685,0.70468962,2.4621706,-2.7970357,-0.53807992,0.80591482,2.2738581,-2.0246449,-0.49986199,0.85431087,2.8092291,27.556105,3,0.13636364,18,37,0,22,2,3,0.13636364,19,0,13.838653,12.892292,10.160254,12.338653,9.8155155,10.166419,5.7320509,8.4494896,0,0,0.86012834,8,0,-0.88679016,-0.37906906,0.083692893,2.5597446,-1.3937048,-0.27765876,0.15666164,2.5108986,-0.40427953,-0.21605732,0.19305076,2.8770556,2.0984912,5.6111202,5.6111202,4.7306128,4.7306128,-5.3678885,1.0907896,9.194663,8.778244,0,14,14,1,0,14.917356,6.8400002,3.1224489,11.586849,5.2367506,2.3654008,3.0338719,1,0,1,0,4.9809999,-4.6703401,8.8980122,0,1,18,1,3,3,0,0,0,0.7085489,-0.7085489,0.35800117,1,237.12743,10.538998,0,0,0,9.7768364,0,0,0,0,0,0,0,15.880402,0.9061287,0.058101088,0.058101088,0.093871266,0.94189894,0.035770178,247.66641,15.880402,15.880402,25.657238,257.44327,9.7768364,0.5,1,0,0,0,0,1,0,0,0,1,0,273.32367,0,0,0,273.32367,0,4,1,3,0,0,1,1.0138,28.441605,12.927537,0,0,0,0,0,264.64777,0,0,8.3982,24.554674,0,0,0,3.8869298,264.64777,0,12.927537,17.07,0.49991596,5.4594316,2.8197358,8.3965721,273.32367,357.06183,15.880402,0,0,0,247.66641,9.7768364,15.880402,322.23898,730,33,104
O=C(OCC(CCCC)CC)c1c(C(=O)OCC(CCCC)CC)cccc1,di(2-ethylhexyl)phthalate,,2.6900001,117-81-7,70.786133,0,0,2,3,2,0,6,0,66,0,2,28,22,81.469666,1.2343888,0,0,24,0,0,38,0,0,4,0,0,2.5164633,-2.7192469,-0.39618284,0.38466719,2.6739309,-2.6369977,-0.27918732,0.48590836,2.7842817,-2.4748917,-0.21228808,0.56795603,2.918165,47.289867,14,0.5,6,66,2,28,6,16,0.5714286,58,0,20.777811,18.168163,16.53517,17.363596,13.565611,10.999114,9.6052675,10.594414,2,2,0.73365611,17,0,-0.79797155,-0.34339467,-0.038837165,2.7468588,-0.84287286,-0.22516935,0.062052637,2.8243029,-0.53365022,-0.15695153,0.10958645,2.9753106,4.7421985,6.6566668,6.6566668,7.6487098,7.6487098,-6.5514297,0,5.3683043,11.497296,0,14,14,1,0,26.035715,15.788927,10.053539,22.28693,13.433754,8.5170317,10.692755,4,0,1,1,7.948,-7.7315998,11.629639,0,1,6,0,1,14,2,0,0,1.1144077,-1.1144077,0.26552945,0.26744649,311.75281,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.85407358,0.076192297,0.076192297,0.1459264,0.92380768,0.069734111,360.28683,32.141354,32.141354,61.558353,389.70383,29.416998,0.47058824,0.8888889,0,0,0,0,1,0,0,0,1,0,421.84518,0,0,0,421.84518,0,9,0,1,0,0,0.85714287,6.4330001,0,15.490929,21.999775,41.852516,62.917175,0,0,70.572739,150.94725,133.30406,11.3619,69.724205,0,8.8215923,6.37115,0,221.51997,57.343445,133.30406,52.599998,0.37123233,5.8073549,3.7714357,9.3139486,421.84518,480.14319,27.133842,0,0,0,360.28683,34.424511,27.133842,390.564,2388,38,124
Clc1c(O)cccc1,2-Chlorophenol,,3.75,95-57-8,16.875965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,1,0,0,2.3570278,-2.145139,-0.66071117,0.68877298,2.1182137,-1.9432596,-0.4590818,0.87488115,2.3645248,-1.8234243,-0.43248072,0.93910217,2.4452765,5.886035,0,0,6,13,0,8,1,0,0,7,0,5.9831276,4.8905082,3.309401,3.9831276,3.8045304,2.6179037,1.8273503,2.6498299,0,0,0.90059102,4,0,-0.75629067,-0.39799678,0.067244321,1.8586297,-0.76168412,-0.22274789,0.18412755,2.089942,-0.42738563,-0.18354914,0.30935797,2.1713185,1.1278956,2.8277042,1.0019962,2.0627854,2.0732722,-1.9279555,0,3.4599848,3.2661188,-0.11265207,7.8963547,14,1.4219433,0.071252488,6.125,2.52,1.4876033,5.345221,2.1506782,1.2449301,1.4369814,1,1,1,0,2.188,-1.75722,3.3843648,0,1,6,1,1,0,0,0,0,0.26915649,-0.26915649,0.52515149,0.70243233,63.233978,4.5197463,8.458519,0,0,0,0,0,29.581947,0,13.566921,0,0,0,1,0.36149853,0,0,0.63850147,0,119.36111,43.148869,0,0,76.212242,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,119.36111,0,0,0,119.36111,0,3,0,1,0,0,0,2.0455999,25.385227,0,0,0,0,0,3.5006065,70.572739,0,44.392071,3.3116801,0,25.385227,0,8.7440348,0,70.572739,0,39.148643,20.23,0.8112781,4,1.8352377,5.6729054,119.36111,137.15216,0,0,0,0,105.79419,0,13.566921,128.558,60,8,36
Clc1ccc(C(=O)C)cc1,4-chloro-acetophenone,,4.3400002,99-91-2,21.729551,1,1,0,0,1,0,6,0,17,0,1,10,8,25.835384,1.5197284,0,0,8,1,0,7,0,0,1,0,0,2.3101141,-2.2237864,-0.60994023,0.64439857,2.2677011,-2.1899829,-0.43703577,0.77216053,2.3468001,-1.9496069,-0.4122043,0.83778936,2.5582757,9.0304489,1,0.1,6,17,1,10,1,1,0.1,10,0,7.5604777,6.3515429,4.809401,5.5604777,4.6983771,3.342438,2.5713673,3.5436769,0,0,0.84692299,6,0,-0.72479582,-0.38188681,0.060436819,2.0243614,-0.77798915,-0.20640185,0.19234221,2.1620865,-0.46795723,-0.16637896,0.27335045,2.3276482,1.9627559,2.7235086,2.7235086,2.6903346,2.6903346,-2.6503875,0,4.2099457,4.1057572,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.5776882,2.6963224,1.7697511,1.7735568,1,0,1,0,2.3510001,-2.4314401,4.2540355,0,1,6,1,1,1,0,0,0,0.37357056,-0.37357056,0.46440738,0.77984226,65.44252,33.928196,0,8.458519,0,0,0,0,29.581947,0,0,0,13.566921,0,0.9101398,0.28579554,0.089860193,0.089860193,0.71420449,0,137.41118,43.148869,13.566921,13.566921,107.82923,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.9781,0,0,0,150.9781,0,3,1,1,0,0,0.69999999,2.5425999,0,5.6876111,0,0,27.047791,0,3.5006065,70.572739,0,72.474655,4.1456499,23.862217,0,0,6.6861815,0,70.572739,5.6876111,72.474655,17.07,0.72192812,4.321928,2.3442218,6.3056221,150.9781,174.20711,13.566921,0,0,0,128.95267,8.458519,13.566921,154.59599,120,11,46
O=C(C)c1ccc(C)cc1,4-methylacetophenone,,4.6100001,122-00-9,23.309931,1,1,0,0,1,0,6,0,20,0,1,10,8,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.3101141,-2.297605,-0.46551999,0.47638029,2.2890778,-2.2112052,-0.31828251,0.53294808,2.3930864,-2.0069268,-0.29792687,0.63557285,2.5867157,11.89007,1,0.1,6,20,1,10,1,1,0.1,13,0,7.5604777,6.2176495,5.809401,6.5604777,4.6983771,3.2754912,3.0713673,4.121027,0,0,0.71391344,6,0,-0.76132917,-0.33807892,0.010492438,2.1195087,-0.77810913,-0.2043047,0.097302571,2.2386384,-0.47927278,-0.16213821,0.12288574,2.4110391,1.6835113,3.0874863,3.0874863,2.4766417,2.4766417,-2.3111246,0,3.9672284,4.1229277,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.5951948,2.2441437,1.4463648,1.2556422,1,0,1,0,2.0569999,-2.1710701,4.2135997,0,1,6,1,1,1,0,0,0,0.32150376,-0.32150376,0.53961426,0.90613598,63.233978,29.408449,0,8.458519,0,0,0,33.825527,0,0,0,0,13.566921,0,0.90863621,0.31915528,0.091363795,0.091363795,0.68084472,0,134.92648,47.392448,13.566921,13.566921,101.10094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,1,1,0,0,0,2.1976199,0,5.6876111,0,0,30.233366,0,0,70.572739,0,66.652031,4.11835,23.862217,0,0,6.37115,0,70.572739,5.6876111,66.652031,17.07,0.72192812,4.321928,2.3442218,6.3056221,148.49339,173.82779,13.566921,0,0,0,126.46796,8.458519,13.566921,134.17799,120,11,46
O=[N+]([O-])c1c([N+](=O)[O-])ccc(CO)c1,3 5-dinitrobenzyl alcohol,,3.71,71022-43-0,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.6371307,-2.2729864,-0.5849306,0.66026312,2.363029,-2.1756487,-0.49333903,0.58260238,2.4544091,-2.0300882,-0.41073024,0.80402684,2.56917,9.0712423,3,0.21428572,6,20,2,14,2,3,0.21428572,12,0,10.715178,6.9137917,3.9391575,4.5604777,6.5577493,3.5853255,2.0915873,2.8745749,0,0,1.0084387,7,0,-0.7881552,-0.42300025,0.12832192,2.2154126,-0.81513345,-0.25500464,0.080357082,2.2988987,-0.49833548,-0.19593732,0.24445631,2.4200044,6.837327,4.7182736,3.4245472,1.8153807,1.8153807,-2.4444065,0,5.4393239,4.626235,0,14,14,1,0,12.071428,5.1855955,2.994329,8.5202646,3.5512383,2.0034289,2.1612494,7,1,1,0,1.289,-2.7363601,4.3876853,1,1,6,1,1,3,0,0,0,1.2476887,-1.2476887,0.28529698,0.20688647,18.017035,39.673058,0,0,22.058474,0,13.399102,0,0,0,0,13.566921,67.862099,0,0.33045703,0.46643695,0.46643695,0.66954297,0.53356302,0.20310603,57.69009,81.429016,81.429016,116.8866,93.147667,35.457577,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,174.57669,0,0,0,174.57669,0,4,1,1,0,0,0.071428575,1.2617,25.385227,14.171232,0,101.87002,3.185575,0,0,52.929554,0,26.439754,4.5878601,14.171232,25.385227,101.87002,3.185575,5.513495,73.855812,0,0,111.87,0.59167278,4.8073549,2.5822325,7.3351154,174.57669,190.47861,0,0,0,0,93.147667,67.862099,13.566921,198.134,293,20,66
OCCc1ncccc1,2-(2-hydroxyethyl)pyridine,,2.3599999,103-74-2,20.223137,1,1,0,0,2,0,6,0,18,1,3,9,7,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.1212187,-2.4071202,-0.59536177,0.65701365,2.4044421,-2.4653018,-0.56330878,0.62046921,2.3779719,-2.1735361,-0.46964264,0.77356195,2.6369593,11.158863,2,0.22222222,6,18,0,9,3,2,0.22222222,12,0,6.5270977,5.118042,4.2236147,4.8199911,4.4318519,2.9402621,2.1422286,2.8164966,0,0,0.76475644,6,0,-0.79688615,-0.37454617,0.10913282,2.0502594,-0.88429642,-0.32234517,0.047219563,2.106751,-0.5150339,-0.21393655,0.19156979,2.3099911,3.4014692,3.9719119,2.8062539,0.86055464,0.90608621,-1.1655484,0,3.0630116,3.5945082,0.10097223,14,7.9495711,1.3870982,0.06345658,7.1111112,3.9200001,2.3801653,5.2061558,2.7422142,1.5922036,1.5862662,2,1,1,0,0.20100001,-0.11215,3.7107599,0,1,6,1,1,2,0,0,0,0.46805808,-0.46805808,0.40248594,0.52998978,47.425484,42.807552,0,22.058474,0,0,0,0,0,0,0,19.249496,0,0,0.85366166,0.14633837,0.14633837,0.14633837,0.85366166,0,112.29151,19.249496,19.249496,19.249496,112.29151,0,0.5,1,0,0,0,0,1,0,0,0,1,0,131.541,0,0,0,131.541,0,3,0,1,0,0,0.77777779,0.61637002,25.385227,16.78553,0,20.926258,2.7567475,18.868406,0,70.143913,0,0,3.5026801,0,42.170757,0,2.7567475,0,89.012314,20.926258,0,33.119999,0.7642045,4.1699252,2.3334491,5.9761019,131.541,149.1756,5.6825762,0,0,0,112.29151,0,19.249496,123.155,94,8,38
O=C=Nc1ccc(C)cc1,p-tolylisocyanate,,4.5999999,622-58-2,20.649551,1,1,0,0,2,0,6,0,17,0,2,10,7,25.835384,1.5197284,0,0,8,0,0,7,0,1,1,0,0,2.1815581,-2.2717834,-0.58062679,0.59377342,2.2235794,-2.1086254,-0.4577986,0.67782634,2.4026067,-1.9816436,-0.40085584,0.77123761,2.5299876,9.9304485,1,0.1,6,17,2,10,1,1,0.1,9,0,7.3973413,5.6648631,4.809401,5.6902347,4.8256984,2.9727049,2.3213673,3.2103434,0,0,0.75188839,7,0,-0.75930786,-0.40967163,0.030692035,2.0113504,-0.72862118,-0.24809617,0.13104357,2.1910274,-0.4787406,-0.19081001,0.16973044,2.3113532,3.0201163,1.9428922,1.9428922,2.50666,2.50666,-2.5325506,0,4.6289139,3.9194875,0,14,14,1,0,8.1000004,4,2.6508875,5.0813069,2.3594716,1.4855189,1.1989199,2,0,1,0,2.8310001,-1.7891099,4.0553131,0,1,7,1,1,1,0,0,0,0.40365437,-0.40365437,0.5944829,0.51988137,61.02544,6.6995511,0,0,26.549486,0,0,33.825527,0,0,5.6825762,13.566921,0,0,0.72774655,0.3601982,0.092073068,0.27225342,0.6398018,0.18018036,107.23309,53.075027,13.566921,40.116405,94.274475,26.549486,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.3495,0,0,0,147.3495,0,4,1,1,0,0,0,1.96232,0,18.491173,23.862217,0,3.185575,16.78553,0,70.572739,0,36.082764,3.89605,23.862217,16.78553,0,3.185575,2.7567475,70.572739,18.491173,33.326015,29.43,0.72192812,4.321928,2.4925668,6.2827125,147.3495,167.70308,19.249496,0,0,0,101.55052,26.549486,19.249496,133.14999,127,10,44
ClCC(=O)N,2-chloroacetamide,,3.6800001,1979/7/2,10.269172,1,1,0,0,1,0,0,0,9,1,2,5,2,18.529325,2.0588138,0,0,2,1,0,4,0,1,1,0,0,2.6693285,-2.1811714,-0.2423066,0.27290806,2.2519808,-2.53738,-0.12786983,0.42796952,2.106205,-1.9081538,-0.058746349,0.51263076,2.5124421,5.0908279,1,0.25,0,8,1,4,2,1,0.25,7,0,4.2844572,3.3265986,1.2071068,1.2844571,2.2700555,1.6481364,0.35355338,0.40824831,0,0,1.1062044,3,0,-0.82012123,-0.31556645,0.031659901,1.5732179,-1.3703132,-0.21432677,0.1377286,1.4969511,-0.43374383,-0.12541455,0.246273,1.8315924,2.2516215,5.9829502,1.2324487,-0.029587096,-0.029587096,-0.25530249,0,1.0135587,1.9615158,0,14,14,1,0,5,2.25,4,4.9507499,2.2210066,3.9298096,2.1991298,2,2,1,0,-0.38499999,-0.63437998,2.0437946,1,1,0,1,0,1,0,0,0,0.47593787,-0.47593787,0.60956961,0.5614773,0,0,0,18.119701,0,12.949531,0,0,0,47.324436,0,0,13.566921,0,0.71165419,0.66214621,0.14752972,0.28834581,0.33785379,0.14081609,65.444138,60.891357,13.566921,26.516451,31.069233,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,91.960587,0,0,0,91.960587,0,2,1,0,0,0,0.2,-0.2895,32.897186,5.2587838,23.862217,19.183437,0,0,0,0,0,39.148643,1.9914401,23.862217,0,0,0,32.897186,0,24.442221,39.148643,43.09,0.90438145,3,1.5219281,4.1971598,91.960587,80.890114,13.566921,0,0,17.742489,47.701649,12.949531,31.30941,93.513,18,2,16
O=[N+]([O-])c1cc(C(=O)OC)ccc1,methyl-3-nitrobenzoate,,4.2199998,618-95-1,23.055552,1,1,0,0,1,0,6,0,20,0,1,13,8,34.787079,1.7393539,0,0,8,0,0,7,0,1,4,0,0,2.4452527,-2.2010083,-0.46968839,0.45162344,2.2717831,-2.2538831,-0.30755416,0.56484991,2.3303585,-1.9547054,-0.27801248,0.63693213,2.5234189,11.782449,2,0.15384616,6,20,2,13,1,3,0.23076923,12,0,9.8449354,6.8896079,4.809401,5.5604777,6.1470656,3.476619,2.0713673,2.9663265,0,0,0.90289325,7,0,-0.74606323,-0.41834542,0.013819829,2.1171398,-0.83156717,-0.22949891,0.10942744,2.1860499,-0.4915787,-0.17562465,0.17702286,2.3639531,5.2405643,4.884655,4.884655,1.9044421,1.9044421,-2.4127107,0,5.3983855,4.5630956,0,14,14,1,0,11.076923,5.0242214,3,7.6699615,3.3598418,1.9471538,1.9822968,5,0,1,0,1.819,-2.5568399,4.4775801,1,1,6,1,1,2,0,0,0,1.0710615,-1.0710615,0.27637687,0.27571556,31.616989,37.853561,0,35.658428,0,21.408051,0,0,0,0,0,0,50.001724,0,0.59550089,0.2832337,0.2832337,0.40449914,0.7167663,0.12126544,105.12898,50.001724,50.001724,71.409775,126.53703,21.408051,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,176.53876,0,0,0,176.53876,0,4,1,1,0,0,0.84615386,1.3814,0,14.83108,10.999887,50.935009,27.047791,35.383869,0,70.572739,0,2.7567475,4.4435902,41.94772,0,50.935009,3.185575,2.7567475,70.572739,7.7454643,35.383869,72.120003,0.6193822,4.7004399,2.6198351,7.0966196,176.53876,192.81459,13.566921,0,0,0,111.82853,51.143303,13.566921,181.147,250,17,60
BrC(C(=O)OC)C,methyl-2-bromopropionate,,3.72,5445-17-0,16.361551,1,1,0,0,1,0,0,0,14,0,1,7,4,23.651484,1.6893917,0,1,4,0,0,7,0,0,2,0,0,3.2048719,-2.3561471,-0.16912177,0.052962475,2.4303179,-2.4312618,-0.025631065,0.31290406,2.4188716,-2.1177619,0.064772226,0.33743522,2.6904638,11.816449,1,0.16666667,0,13,1,6,2,2,0.33333334,12,0,5.8618073,5.8578076,3.0773504,3.1547005,3.1807392,2.8164153,0.86602539,0.91068363,1,1,1.2136927,4,0,-0.74882817,-0.33845517,-0.10703752,1.8542784,-0.8909843,-0.20100728,0.037992075,1.878435,-0.49405801,-0.10980523,0.092652775,2.1178579,2.6279409,3.5680513,3.5680513,1.3896093,1.3896093,-1.3356185,0,0.95513135,2.9059753,0,14,14,1,0,7,3.0612245,2.6666667,8.7224026,3.9701543,3.6113956,4.9470406,2,0,1,0,1.281,-1.41945,3.0988603,1,1,0,1,0,1,0,0,0,0.63233322,-0.63233322,0.44632554,0.47127134,29.408449,0,2.2522078,35.658428,0,14.708499,0,0,43.624847,0,0,0,16.070677,0,0.78282177,0.42121235,0.11339489,0.21717824,0.57878762,0.10378335,110.94394,59.695526,16.070677,30.779177,82.027588,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,141.72311,0,0,0,141.72311,0,2,1,0,0,0,0.2857143,0.94279999,0,7.7454643,39.142429,0,0,35.383869,0,0,0,79.280106,3.0404999,34.862103,0,0,4.2803254,0,0,7.7454643,114.66398,26.299999,0.80309099,3.5849626,1.8841729,5.2511854,141.72311,131.78459,13.566921,0,0,0,110.94394,17.212255,13.566921,167.002,46,6,26
O=C(Nc1ccc(O)cc1)C,4-acetamidophenol；Acetaminophen,,2.1600001,103-90-2,22.785137,1,1,0,0,2,0,6,0,20,2,4,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2054572,-2.2998581,-0.61590123,0.62525588,2.2784643,-2.3489609,-0.55154735,0.67019856,2.3865898,-1.9821142,-0.44730929,0.78438872,2.5906546,11.456863,1,0.090909094,6,20,1,11,1,2,0.18181819,13,0,8.2675848,6.1648631,4.809401,5.5604777,5.1815405,3.2490981,2.3213673,3.2103434,0,0,0.81296527,7,0,-0.81409049,-0.45780459,0.082701199,2.0724747,-0.99736053,-0.31261334,0.12389528,2.2220063,-0.46823248,-0.23143777,0.20670979,2.373507,2.8072677,7.0392466,2.7336121,1.0882715,1.0881462,-1.4732229,0,4.4597535,4.2467012,-0.001280073,9.8922091,14,1.0098538,0.000763623,9.090909,4.1326532,3.2653062,6.1692924,2.6813617,2.0340402,1.5038276,3,2,1,0,0.889,-1.23238,4.2307181,0,1,6,1,1,1,0,0,0,0.67176521,-0.67176521,0.38140962,0.40219629,63.233978,36.108002,8.458519,0,0,12.949531,0,0,0,0,13.566921,5.6825762,13.566921,0,0.79032511,0.21369523,0.12534963,0.20967489,0.78630477,0.084325261,121.36742,32.816418,19.249496,32.199028,120.75003,12.949531,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.56645,0,0,0,153.56645,0,4,0,1,0,0,0.72727275,1.3506,25.385227,23.269535,23.862217,0,0,0,0,70.572739,0,41.326191,4.2410498,23.862217,25.385227,0,5.2434282,20.767498,70.572739,5.2587838,33.326015,49.330002,0.68403846,4.4594316,2.5872664,6.5690522,153.56645,174.7836,13.566921,0,0,5.6825762,107.8005,12.949531,32.816418,151.16499,166,11,50
O(C)c1c(N)ccc(-c2cc(OC)c(N)cc2)c1,3 3'-dimethoxybenzidine,,3.4400001,119-90-4,39.112686,1,1,0,0,2,0,12,0,34,2,4,18,14,51.670769,1.5197284,0,0,14,0,0,16,0,2,2,0,0,1.9264486,-2.3244703,-0.65436292,0.63125086,2.2680655,-2.3499515,-0.57426137,0.76038206,2.4793906,-2.0018766,-0.45235839,0.8220467,2.6068721,20.003311,3,0.15789473,12,35,0,19,1,3,0.15789473,23,0,13.120955,10.435299,8.4641018,9.7067423,8.6513968,5.528163,3.7260678,5.2659864,0,0,0.78026813,9,0,-0.80428088,-0.44904202,0.026063969,2.390187,-1.3344566,-0.30493724,0.15558125,2.5805719,-0.48375398,-0.21722752,0.17005464,2.7046208,3.9236217,9.5059996,3.7217968,1.8993335,1.8993335,-2.729718,0,7.1574984,7.1576824,0,14,14,1,0,14.409972,6.43787,3.3217993,10.168867,4.4408741,2.2529507,2.5088143,4,4,1,0,2.5039999,-3.35378,7.1027942,1,1,12,1,2,3,0,0,0,0.84996629,-0.84996629,0.2131757,0.38428757,99.268044,13.399102,16.917038,71.316856,0,0,0,0,35.484978,0,0,0,0,5.0075121,0.9792558,0.16774473,0.020744186,0.020744186,0.8322553,0,236.38603,40.492493,5.0075121,5.0075121,200.90105,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,241.39354,0,0,0,241.39354,0,5,0,2,0,0,0.11111111,2.5352001,87.794151,0,0,0,0,70.767738,0,112.23026,0,16.000351,7.3806801,0,21.999775,0,10.486856,11.884645,171.65349,0,70.767738,70.5,0.52150291,5.2479277,3.0108931,8.0408173,241.39354,292.41998,5.0075121,0,0,35.484978,200.90105,0,40.492493,244.29399,613,28,90
ClC(Cl)(SN(S(=O)(=O)N(C)C)c1ccccc1)F,dichlofluanide,,6,1085-98-9,37.695724,0,0,2,2,2,0,6,0,29,0,2,18,11,66.298378,2.2861509,0,0,9,2,1,11,0,2,2,0,2,2.8707376,-2.5149317,-0.3861509,0.38557076,2.5284235,-2.6641994,-0.37998283,0.69292206,2.4927258,-2.2101376,-0.21386711,0.67876756,2.896929,26.784277,5,0.27777779,6,29,0,18,6,5,0.27777779,23,0,13.974691,12.692916,5.8867512,6.612884,8.1436825,7.6071334,1.9106836,2.8164966,0,0,1.0712677,7,0,-0.75743818,-0.32544017,-0.019406147,2.3389564,-0.93887848,-0.36257505,0.26362735,2.4236891,-0.49672836,-0.13777699,0.18455268,2.6768198,5.7255793,5.3282671,5.3282671,3.7929585,3.7929585,-4.559854,1.4406842,3.3405294,7.2044344,0,14,14,1,0,16.055555,5.9698215,4.5659928,18.699635,7.0165143,5.4026399,7.2892365,4,0,1,0,3.2822001,-4.0156698,7.4441295,1,1,6,1,1,3,0,0,0,0.6576972,-0.6576972,0.47104779,0.29563117,0,74.498474,0,13.698418,0,0,2.0193658,102.3959,59.163895,32.016521,11.908636,0,0,0,0.99317092,0.69490737,0,0.006829075,0.30509263,0.006829075,293.68185,205.48495,0,2.0193658,90.216255,2.0193658,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,295.7012,0,0,0,295.7012,0,4,1,1,0,0,0.5,3.006,0,49.69025,6.4022179,0,0,65.794373,0,88.215919,0,127.99516,7.4664798,48.171688,16.478674,0,0,2.7567475,88.215919,0,182.4749,40.619999,0.50325835,5.1699252,2.6855462,8.0934896,295.7012,300.7157,32.016521,0,0,0,224.61348,39.071209,32.016521,333.23499,564,26,90
Brc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,5-bromo-2-nitro-benzotrifluoride,,4.54,344-38-7,21.745378,0,0,1,1,0,0,6,0,17,0,0,14,12,38.325607,2.2544475,0,1,7,0,3,3,0,1,2,0,0,2.7674665,-2.1578786,-0.46263602,0.51545173,2.4115889,-2.0711548,-0.20747347,0.75017273,2.4981933,-1.9877144,-0.16264018,0.8311373,2.5618761,9.4346209,1,0.071428575,6,17,1,14,2,2,0.14285715,10,0,10.930721,8.0936155,3.7320509,4.3533711,6.3203859,4.1257162,1.9880339,2.7550015,0,0,1.2912375,6,0,-0.69957787,-0.39539832,0.01761334,2.1354311,-0.80919772,-0.14788832,0.2819497,2.2804945,-0.49107984,-0.098758675,0.3284508,2.3636618,3.9346926,2.2858286,2.2858286,3.7553012,3.7553012,-3.7361584,0,4.3723836,4.5010724,0,14,14,1,0,12.071428,4.2448978,2.994329,10.719201,3.7323692,2.6129661,2.8577154,3,0,1,0,3.6087601,-4.3220501,4.5366631,0,1,6,1,1,1,0,0,0,1.06247,-1.06247,0.39931977,0.24311566,33.869198,19.836529,2.2085397,0,0,6.6995511,9.0455017,43.624847,0,0,35.725906,0,33.931049,0,0.73139507,0.61252904,0.18346946,0.26860496,0.38747099,0.08513549,135.26501,113.28181,33.931049,49.676102,71.659317,15.745053,0.5,1,0,0,0,0,1,0,0,0,1,0,184.94112,0,0,0,184.94112,0,3,0,1,0,0,1,3.6875999,0,7.0856161,0,50.935009,3.185575,3.0551045,7.7595162,52.929554,0,93.591179,4.5915399,7.0856161,44.880341,61.749626,3.185575,2.7567475,52.929554,0,45.954094,45.82,0.59167278,4.8073549,2.4056609,7.3525734,184.94112,206.76289,0,0,0,0,151.01007,33.931049,0,270.004,279,20,70
C(#C)CCCC,1-hexyne,,2.6800001,693-02-7,17.22793,1,1,0,0,0,0,0,0,16,0,0,6,6,15.270944,0.95443398,0,0,6,0,0,10,0,0,0,0,0,2.3766429,-2.5617564,-0.024759067,0.039727967,2.5105715,-2.4005177,0.056866951,0.123,2.6710553,-2.3190663,0.1057,0.26037705,2.7554324,10.93207,2,0.40000001,0,15,0,5,4,3,0.60000002,14,1,4.8284273,4.1986704,4.1986704,4.8284273,2.9142137,2.3493352,2.3493352,2.9142137,0,0,0.60478747,5,0,-0.78910065,-0.19269498,-0.12027203,1.9909779,-0.62090969,-0.12779066,-0.037,2.132504,-0.5284515,-0.054299999,0.037866637,2.2160473,0,1.7905391,1.7905391,2.5091119,2.5091119,-2.2650654,0,1.0986123,2.7039948,0,14,14,1,0,6,5,5.3333335,4.6244965,3.6119759,3.6049352,2.7839284,0,0,1,0,2.7646,-2.3756599,2.8725579,0,1,0,1,0,3,0,0,0,0.092074141,-0.092074141,0.83657372,0.84634298,61.02544,15.808495,0,0,0,0,0,29.408449,15.808495,0,0,0,0,0,1,0.37047619,0,0,0.62952381,0,122.05088,45.216946,0,0,76.833931,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,122.05088,0,0,0,122.05088,0,3,0,0,0,0,0,1.809808,0,0,0,17.030573,31.488184,0,0,0,56.605217,33.326015,2.8357999,0,0,0,17.030573,0,56.605217,31.488184,33.326015,0,0.85240519,3.321928,2.1492555,4.7043028,122.05088,119.15922,0,0,0,0,122.05088,0,0,82.145996,35,3,18
N#Cc1ccc(-c2ccccc2)cc1,4-biphenylcarbonitrile,,5.9699998,2920-38-9,29.981136,0,0,1,1,1,0,12,0,23,0,1,14,12,27.406883,1.1916037,0,0,13,0,0,9,0,1,0,0,0,1.7812709,-2.240536,-0.64728975,0.7002129,2.1923392,-2.0359461,-0.53807992,0.80591482,2.4010785,-1.8935289,-0.49683619,0.85431087,2.5444274,10.498863,1,0.06666667,12,24,0,15,0,2,0.13333334,11,1,9.8031187,7.6433659,7.1961522,8.8031187,6.8981781,4.4556575,4.2320509,6.1910715,0,0,0.70102429,9,0,-0.75378287,-0.38730431,0.080912016,2.203265,-0.58002168,-0.26386139,0.16445385,2.3891761,-0.40289193,-0.21605732,0.19305076,2.5273943,1.8138245,3.0787213,3.0787213,3.6357725,3.6357725,-4.2485871,0,7.5912318,5.7297487,0,14,14,1,0,10.515555,5.1855955,2.75,6.3851304,3.0117717,1.543136,1.373611,1,0,1,0,3.526,-4.16219,5.8295259,0,1,12,1,2,2,0,0,0,0.19083066,-0.19083066,0.5261901,1,146.69353,2.2085397,20.299505,0,0,0,0,47.425484,0,0,17.742489,0,0,0,1,0.094908014,0,0,0.905092,0,186.94406,17.742489,0,0,169.20158,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,186.94406,0,0,0,186.94406,0,5,0,2,0,0,0.42857143,3.2252841,0,0,0,47.661102,3.185575,0,0,165.15981,0,0,5.6592999,0,31.059357,0,19.787321,6.37115,158.78867,0,0,23.790001,0.61744827,4.9068904,2.8625898,7.2765365,186.94406,242.71625,17.742489,0,0,0,148.90207,20.299505,17.742489,179.222,319,18,68
O=C(c1ccc(O)cc1)c1ccccc1,4-hydroxy benzophenone,,4.4000001,1137-42-4,31.15193,1,1,0,0,2,0,12,0,25,1,3,15,12,32.771408,1.3108563,0,0,13,0,0,10,0,0,2,0,0,1.828325,-2.2194424,-0.64789987,0.70420051,2.232023,-2.1366198,-0.53807992,0.80591482,2.3552516,-1.8968008,-0.49986199,0.85431087,2.5571771,11.89007,2,0.125,12,26,1,16,0,2,0.125,13,0,10.673362,8.0516148,7.1961522,8.6733618,7.2708569,4.6597819,4.2320509,6.1161566,0,0,0.76163095,9,0,-0.76537859,-0.38805467,0.083220392,2.2259462,-0.77675539,-0.26386139,0.16445385,2.3550627,-0.42947516,-0.21605732,0.19305076,2.5313385,2.532547,5.4699011,3.5182934,3.1011412,3.0471606,-3.2788277,0,7.4329772,5.9065933,-0.18007201,7.6583295,14,1.6024003,0.11836181,11.484375,5.3650794,2.9822485,7.5647187,3.4162567,1.846494,1.722868,2,1,1,0,3.1129999,-3.0957401,5.9380326,0,1,12,1,2,2,0,0,0,0.4765273,-0.4765273,0.41035822,0.60137779,146.69353,0,8.458519,8.458519,0,0,0,0,0,0,13.566921,0,13.566921,0,0.92887384,0.14225236,0.071126178,0.071126178,0.85774767,0,177.17749,27.133842,13.566921,13.566921,163.61057,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.74442,0,0,0,190.74442,0,5,1,2,0,0,0.86666667,2.6231999,25.385227,5.6876111,0,0,30.233366,0,0,158.78867,0,5.2434282,5.79813,23.862217,25.385227,0,11.614578,0,158.78867,5.6876111,0,37.299999,0.59002918,5,2.8773861,7.494626,190.74442,247.02383,13.566921,0,0,0,155.15205,8.458519,27.133842,198.22099,378,20,74
Clc1c(CC#N)cccc1,2-Chlorobenzyl cyanide,,4.2600002,2856-63-5,21.360758,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,0,8,1,0,6,0,1,0,0,0,2.2984521,-2.2433097,-0.56851876,0.58568859,2.2668533,-2.1642425,-0.45629787,0.6873439,2.3792834,-1.9662776,-0.37465012,0.75118762,2.5510862,7.6392422,1,0.1,6,16,0,10,2,2,0.2,9,1,7.3973413,6.0976148,4.5165076,5.3973413,4.842535,3.3250105,2.534457,3.5580783,0,0,0.82239777,6,0,-0.74281853,-0.40426809,0.064954959,2.0051534,-0.70048064,-0.22309271,0.195693,2.1656244,-0.46073151,-0.18268336,0.30706185,2.3080764,2.0810602,2.4884074,2.4884074,2.6245105,2.6245105,-2.6909902,0,4.3872089,4.1115623,0,14,14,1,0,8.1000004,4,2.2857144,6.177103,2.9471438,1.6368738,1.8204811,1,0,1,0,2.244,-2.53157,4.3140769,0,1,6,1,1,2,0,0,0,0.28067407,-0.28067407,0.47201219,0.69658303,33.825527,24.819252,15.808495,0,0,0,0,31.616989,29.581947,0,17.742489,0,0,0,1,0.51462942,0,0,0.48537058,0,153.3947,78.941429,0,0,74.453278,0,0.5,1,0,0,0,0,1,0,0,0,1,0,153.3947,0,0,0,153.3947,0,3,0,1,0,0,0.2,2.406054,0,0,0,47.661102,3.185575,18.868406,3.5006065,70.572739,0,39.148643,4.0769,0,31.059357,0,23.287928,0,89.441139,0,39.148643,23.790001,0.72192812,4.321928,2.3375406,6.3134742,153.3947,176.98004,17.742489,0,0,0,115.35271,20.299505,17.742489,151.59599,121,11,44
S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1,4 4'-diaminodiphenyl sulfone,,3.3599999,80-08-0,35.825516,1,0,0,1,2,0,12,0,29,2,4,17,12,50.84235,1.7531844,0,0,12,0,0,12,0,2,2,0,1,1.9409156,-2.3574033,-0.62401831,0.71971637,2.3778443,-2.3543689,-0.53807992,0.80591482,2.4476223,-1.9873667,-0.49986199,0.85431087,2.7440462,18.274485,2,0.11111111,12,30,0,18,2,2,0.11111111,18,0,12.466255,9.814744,6.6188021,7.9662552,7.9980373,6.4448295,3.6427345,5.2659864,0,0,0.8648181,10,0,-0.8609578,-0.45907104,0.092748627,2.3724823,-1.3347858,-0.34701991,0.16445385,2.4657748,-0.40956798,-0.21605732,0.19305076,2.6684604,5.1297054,9.6532269,4.0139766,1.6344442,1.6344442,-2.8585479,1.3622628,6.6237335,6.8284664,0,14,14,1,0,13.432098,5.3254437,3.0625,10.263259,3.9946983,2.2635703,2.4116838,4,4,1,0,1.414,-2.7911899,6.7740979,1,1,12,1,2,2,0,0,0,1.2085901,-1.2085901,0.22937705,0.38581899,63.233978,13.399102,63.233978,0,0,8.3692026,0,0,6.5127993,35.484978,0,0,0,32.016521,0.81828743,0.33302188,0.14405598,0.1817126,0.66697812,0.037656609,181.86484,74.014305,32.016521,40.385727,148.23627,8.3692026,0.5,1,0,0,0,0,1,0,0,0,1,0,222.25056,0,0,0,222.25056,0,5,0,2,0,0,1,1.6838,65.794373,48.171688,6.8792672,0,0,3.1014678,0,141.14548,0,5.513495,6.7160602,48.171688,0,3.1014678,0,5.513495,206.93985,0,6.8792672,86.18,0.54234898,5.1699252,2.9636931,7.8678007,222.25056,273.13257,32.016521,0,0,35.484978,148.23627,6.5127993,67.501503,248.306,516,26,88
OC(c1ccccc1)(c1ccccc1)c1ccccc1,triphenylmethanol,,4.8600001,76-84-6,44.910686,0,0,1,1,1,0,18,0,36,1,2,20,19,41.406677,1.1501855,0,0,19,0,0,16,0,0,1,0,0,1.8020881,-2.4337049,-0.64878106,0.69783247,2.4327993,-2.3095815,-0.53807992,0.80591482,2.5651181,-2.1385629,-0.49986199,0.85431087,2.7244205,17.491312,3,0.13636364,18,38,0,22,2,3,0.13636364,20,0,13.838653,11.107468,10.660254,12.838653,9.8155155,6.7056575,6.4820509,9.3155155,0,0,0.71174055,8,0,-0.76771516,-0.38919798,0.079543993,2.5685306,-0.78017741,-0.26386139,0.16445385,2.7159426,-0.47881913,-0.21605732,0.19305076,2.8660915,1.3049927,5.3131938,3.9938774,4.6848974,4.6848974,-4.7702694,0,9.1948566,8.1798878,0,14,14,1,0,14.917356,6.8400002,3.1224489,10.127338,4.5395832,2.038069,2.2986948,1,1,1,0,5.1469998,-4.6917,8.3067484,0,1,18,1,3,3,0,0,0,0.22120206,-0.22120206,0.8261863,0.95885867,6.6256189,0,0,0,0,0,0,237.12743,0,0,0,13.566921,0,0,0.94727606,0.97425145,0.052723937,0.052723937,0.025748562,0,243.75304,250.69434,13.566921,13.566921,6.6256189,0,0.5,1,0,0,0,0,1,0,0,0,1,0,257.31995,0,0,0,257.31995,0,4,0,3,0,0,1,4.2823,25.385227,0,0,0,9.5567245,0,0,264.64777,0,0,8.1543798,0,25.385227,0,9.5567245,0,264.64777,0,0,20.23,0.49991596,5.4594316,2.8197358,8.3965721,257.31995,343.11377,0,0,0,0,243.75304,0,13.566921,260.336,730,33,104
S=C=Nc1ccc(F)cc1,4-fluorophenyl isothiocyanante,,5.2399998,1544-68-9,19.544172,1,1,0,0,2,0,6,0,14,0,2,10,7,25.651484,1.8322489,0,0,7,0,1,4,0,1,0,0,1,2.1815581,-2.1165409,-0.62611729,0.65835905,2.1229112,-1.9446235,-0.47900072,0.84547681,2.3149381,-1.8133841,-0.45923248,0.86283469,2.4292572,8.0358276,1,0.1,6,14,2,10,1,1,0.1,6,0,7.3973413,5.859324,3.809401,4.6902347,4.8256984,3.0699356,1.8213673,2.6329932,0,0,0.88439894,7,0,-0.73372167,-0.40825447,0.057431959,1.8885976,-0.63128966,-0.23747462,0.27217907,2.0778852,-0.40212193,-0.19995628,0.28685826,2.1973064,3.51051,2.1234899,2.1234899,2.4460061,2.4460061,-2.771414,0,4.7730427,3.9957457,0,14,14,1,0,8.1000004,4,2.6508875,6.0157356,2.8599598,1.8367569,1.7204763,1,0,1,0,3.3399999,-2.8634501,4.1941423,0,1,7,1,1,1,0,0,0,0.49757832,-0.49757832,0.32388872,0.43342438,63.233978,6.6995511,9.0208454,31.384512,0,0,0,0,22.275568,0,0,17.591211,0,0,0.88288581,0.26541463,0.11711417,0.11711417,0.7345854,0,132.61446,39.866779,17.591211,17.591211,110.33888,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.20567,0,0,0,150.20567,0,4,1,1,0,0,1,2.5599999,0,13.945737,9.1210184,0,0,16.78553,0,70.572739,0,62.90889,4.1086998,0,31.745644,9.1210184,0,2.7567475,70.572739,13.945737,45.192028,44.450001,0.72192812,4.321928,2.4925668,6.2827125,150.20567,168.64336,37.067089,0,0,0,90.863014,22.275568,37.067089,153.17999,127,10,44
O=[N+]([O-])c1ccccc1,Nitrobenzene,,3.8299999,98-95-3,16.597965,1,1,0,0,0,0,6,0,14,0,0,9,7,24.183554,1.7273967,0,0,6,0,0,5,0,1,2,0,0,2.2906082,-2.1161873,-0.59276807,0.66749948,2.1915958,-2.0053055,-0.49599579,0.76287049,2.3185029,-1.856764,-0.46201876,0.80832094,2.4406412,6.7220349,1,0.11111111,6,14,1,9,0,1,0.11111111,7,0,6.6902347,4.6504617,3.3867514,4.112884,4.3045306,2.4994388,1.9106836,2.8164966,0,0,0.85547704,5,0,-0.73367542,-0.4018026,0.078360222,1.9462144,-0.80911803,-0.24666889,0.1565609,2.076376,-0.49114451,-0.2031257,0.18760051,2.198411,2.9084461,2.641114,2.641114,1.8104861,1.8104861,-1.9529339,0,4.2505283,3.3098376,0,14,14,1,0,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,3,0,1,0,1.841,-2.1751101,3.3046658,1,1,6,1,1,1,0,0,0,0.51659524,-0.51659524,0.55756319,0.5,47.425484,35.645023,0,0,0,6.6995511,0,0,0,0,0,0,33.931049,0,0.67154217,0.27429867,0.27429867,0.32845786,0.72570133,0.054159187,83.070503,33.931049,33.931049,40.6306,89.770058,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.7011,0,0,0,123.7011,0,3,1,1,0,0,1,1.5948,0,7.0856161,0,50.935009,0,0,0,88.215919,0,2.7567475,3.3096399,7.0856161,0,50.935009,0,2.7567475,88.215919,0,0,45.82,0.7642045,4.1699252,2.1498685,6.0047355,123.7011,138.01773,0,0,0,0,89.770058,33.931049,0,123.111,88,9,40
N(c1ccccc1)c1ccccc1,Diphenylamine,,5,122-39-4,29.554724,0,0,1,1,0,0,12,0,24,1,1,13,12,28.965803,1.2069085,0,0,12,0,0,11,0,1,0,0,0,1.7073818,-2.3006263,-0.64622784,0.70008582,2.2005124,-2.1684947,-0.53807992,0.80591482,2.4024682,-1.9309098,-0.49986199,0.85431087,2.5696001,12.685277,2,0.14285715,12,25,0,14,0,2,0.14285715,13,0,8.9328747,7.2735028,6.7735028,8.2257681,6.4494896,4.3213673,3.8213673,5.6329932,0,0,0.69745237,8,0,-0.80461657,-0.38592085,0.080885269,2.1811087,-0.89447743,-0.26386139,0.16445385,2.3766224,-0.40418866,-0.21605732,0.19305076,2.5088086,0,3.6863852,1.8599943,3.4754844,3.4754844,-3.28128,0,6.5935349,5.4810624,0,14,14,1,0,9.5510206,5.0242214,3,6.0646915,3.05374,1.7559878,1.4246148,1,1,1,0,3.2880001,-3.0051999,5.5431533,0,1,12,1,2,2,0,0,0,0.16747576,-0.16747576,0.33317769,1,158.08495,13.399102,0,0,0,0,0,0,0,0,5.6825762,0,0,0,1,0.032074757,0,0,0.96792525,0,177.16663,5.6825762,0,0,171.48405,0,0.5,1,0,0,0,0,1,0,0,0,1,0,177.16663,0,0,0,177.16663,0,4,0,2,0,0,1,3.4302001,0,18.01075,0,0,0,0,0,176.43184,0,5.513495,5.6166701,0,0,0,0,23.524246,176.43184,0,0,12.03,0.64772749,4.8073549,2.7657692,7.0620117,177.16663,226.73807,0,0,0,5.6825762,171.48405,0,5.6825762,169.22699,264,14,62
P(=O)(O)(O)CNCC(=O)O,Roundup,,3.47,38641-94-0,19.354343,0,0,2,4,6,0,0,0,18,6,12,10,2,34.694122,1.9274513,0,0,3,0,0,8,0,1,5,1,0,3.2164783,-2.468791,-0.59441954,0.57492548,2.5533564,-2.6909165,-0.91822881,0.4930529,2.57988,-2.2143705,-0.4326207,0.69840246,2.8139677,18.801657,4,0.44444445,0,17,1,9,5,4,0.44444445,16,0,8.1986704,5.9139919,1.9142135,1.9915638,4.416502,4.1847968,0.35355338,0.40824831,0,0,1.1722741,6,0,-0.77922899,-0.46421447,0.12205442,2.0581481,-1.2941753,-0.60385352,0.016858067,2.0129843,-0.48878002,-0.24671346,0.21889986,2.2870412,7.3651934,13.55004,3.0947661,-5.0398402,-2.2182248,0.70704502,1.2602739,0.95458889,3.6238141,-1.9997636,1.7369612,14,1.0026597,23.687035,10,4,9.1428576,10.807381,4.3630614,10.047956,4.7153268,6,4,1,0,-2.2090001,1.6107,3.4176095,0,1,0,1,0,4,0,0,0,1.1947483,-1.1947483,0.29756898,0.21762817,0,0,0,20.299505,0,0,50.195518,0,0,19.249496,0,47.187408,13.566921,0,0.26278609,0.53159094,0.40368634,0.73721391,0.46840903,0.33352757,39.549004,80.00383,60.75433,110.94984,70.495026,50.195518,0.5,1,0,0,0,0,1,0,0,0,1,0,150.49886,0,0,0,150.49886,0,3,1,0,0,0,0.60000002,-2.2744,83.058456,7.7454643,23.862217,59.435219,0,0,0,0,0,14.799472,3.1863101,46.295982,42.613937,43.395977,0,0,0,41.795456,14.799472,106.86,0.68007702,4.1699252,2.517863,6.2744012,150.49886,137.34756,0,0,0,0,42.119526,28.375498,80.00383,169.073,139,7,42
Oc1ccc(-c2ccccc2)cc1,4-hydroxybiphenyl,,4.8699999,92-69-3,28.58993,0,0,1,1,1,0,12,0,23,1,2,13,12,27.803095,1.2088301,0,0,12,0,0,10,0,0,1,0,0,1.8146442,-2.2477696,-0.64637786,0.70183122,2.193949,-2.0308936,-0.53807992,0.80591482,2.4233122,-1.902195,-0.49986199,0.85431087,2.5457575,10.93207,1,0.071428575,12,24,0,14,0,1,0.071428575,12,0,9.0960121,7.1433659,6.6961522,8.0960121,6.3601732,4.2056575,3.9820509,5.7828231,0,0,0.72321385,8,0,-0.7658844,-0.38613334,0.08188501,2.200155,-0.7616787,-0.26386139,0.16445385,2.4065065,-0.42962041,-0.21605732,0.19305076,2.522712,0.84508145,4.263195,2.4216099,3.0606871,3.0565557,-3.2774913,0,6.5124922,5.318347,-0.014022954,8.8470278,14,1.0765494,0.00841916,9.5510206,4.4814816,2.4793389,6.3616672,2.8714383,1.5365264,1.4051642,1,1,1,0,3.5580001,-3.4493101,5.379446,0,1,12,1,2,1,0,0,0,0.18995439,-0.18995439,0.68905312,1,146.69353,0,8.458519,0,0,0,0,47.425484,0,0,13.566921,0,0,0,1,0.080411352,0,0,0.91958863,0,168.71896,13.566921,0,0,155.15205,0,0.5,1,0,0,0,0,1,0,0,0,1,0,168.71896,0,0,0,168.71896,0,4,0,2,0,0,1,3.0592,25.385227,0,0,0,0,0,0,165.15981,0,5.2434282,5.35428,0,25.385227,0,5.2434282,6.37115,158.78867,0,0,20.23,0.64772749,4.8073549,2.705795,7.0702243,168.71896,221.41583,0,0,0,0,155.15205,0,13.566921,170.211,252,16,64
O(C)c1c(O)ccc(C#N)c1,4-hydroxy-3-methoxybenzonitrile,,3.4300001,4421/8/3,21.451551,1,1,0,0,3,0,6,0,18,1,4,11,7,29.407166,1.6337314,0,0,8,0,0,7,0,1,2,0,0,2.4175532,-2.2437553,-0.66287422,0.65397996,2.2139771,-2.2425945,-0.58836645,0.7196883,2.4041927,-1.9671822,-0.44767207,0.84699833,2.5018618,10.228449,1,0.090909094,6,18,0,11,1,2,0.18181819,11,1,8.2675848,6.0347261,4.7320509,5.5604777,5.2743869,3.0476198,1.9880339,2.8745749,0,0,0.80819529,6,0,-0.78166837,-0.46064925,0.083321512,2.0267396,-0.88685542,-0.34811676,0.14588705,2.2005548,-0.48334864,-0.21609668,0.22435622,2.3074856,3.5538678,5.0435944,3.0377898,1.3958931,1.3930546,-1.8099518,0,4.7023005,4.1094384,-0.054298054,8.2409697,14,1.2348891,0.033282582,9.090909,4.1326532,2.2145329,6.1488862,2.6713898,1.3738313,1.4932793,3,1,1,0,1.249,-1.42424,4.1591601,0,1,6,1,1,2,0,0,0,0.70430416,-0.70430416,0.25732782,0.46228683,47.425484,2.2085397,28.758026,44.116947,0,0,0,0,0,0,31.30941,0,0,2.503756,0.98398334,0.21630436,0.016016642,0.016016642,0.78369564,0,153.81841,33.813168,2.503756,2.503756,122.509,0,0.5,1,0,0,0,0,1,0,0,0,1,0,156.32216,0,0,0,156.32216,0,3,0,1,0,0,0.090909094,1.2724839,36.385113,0,0,47.661102,3.185575,35.383869,0,52.929554,0,10.486856,3.9373801,0,67.444473,0,30.274178,0,52.929554,0,35.383869,53.25,0.68403846,4.4594316,2.3850205,6.6068115,156.32216,175.81517,20.246246,0,0,0,102.20949,20.299505,33.813168,149.149,154,14,50
O=C=Nc1ccc(C(=O)OCC)cc1,ethyl-4-isocyanatobenzoate,,4.0500002,30806-83-8,27.107138,1,1,0,0,3,0,6,0,23,0,3,14,8,37.538433,1.6321057,0,0,10,0,0,9,0,1,3,0,0,2.2304189,-2.3709812,-0.57881993,0.59462303,2.3638508,-2.3864436,-0.45748916,0.67761904,2.3797815,-2.1443899,-0.40074873,0.76997292,2.5987375,14.990863,3,0.21428572,6,23,3,14,2,4,0.2857143,14,0,10.388906,7.6884665,6.0165076,6.9746914,6.7743869,4.1267352,2.7784741,3.6734333,0,0,0.81849009,10,0,-0.76132703,-0.40846276,0.031300068,2.1242599,-0.8315478,-0.24856816,0.13099429,2.2263701,-0.51356518,-0.19086207,0.16947374,2.401572,5.3824821,4.2634382,4.2634382,2.3181949,2.3181949,-2.872051,0,5.7814565,5.1733747,0,14,14,1,0,12.071428,6.4775085,3.96,8.1380262,4.2189074,2.5115128,2.4523983,4,0,1,0,2.8150001,-2.0241301,5.2641048,0,1,7,1,1,3,0,0,0,0.93373609,-0.93373609,0.3167271,0.31919491,92.642426,8.9080906,0,22.058474,26.549486,14.708499,0,0,0,0,5.6825762,13.566921,16.070677,0,0.64585346,0.17643577,0.14804944,0.35414651,0.82356423,0.20609707,129.29156,35.320175,29.637598,70.895584,164.86697,41.257984,0.5,1,0,0,0,0,1,0,0,0,1,0,200.18715,0,0,0,200.18715,0,5,1,1,0,0,0.21428572,1.8306,0,26.236635,34.862103,20.926258,27.047791,16.78553,0,70.572739,0,36.082764,5.0180001,58.724319,16.78553,0,3.185575,2.7567475,70.572739,47.162895,33.326015,55.73,0.59167278,4.8073549,2.9906509,7.2657084,200.18715,222.49994,32.816418,0,0,0,123.60899,43.761742,32.816418,191.18599,342,17,62
Nc1sccn1,2-aminothiazole,,1.95,96-50-4,13.047172,1,1,0,0,1,0,5,0,10,1,2,6,3,18.464394,1.8464394,0,0,3,0,0,4,0,2,0,0,1,2.2929606,-2.0174954,-0.47781447,0.72339469,2.0254679,-2.2954786,-0.37200305,0.84183156,2.2023256,-1.6447834,-0.30952922,0.98578215,2.4032319,7.3128281,0,0,5,10,0,6,0,0,0,5,0,4.4057775,3.9040093,1.6547005,1.9915638,2.8938468,2.4232934,0.33333334,0.5,0,0,0.95900536,3,0,-0.80642921,-0.33895266,0.12435057,1.6450369,-1.3344712,-0.23161933,0.27711281,1.8320887,-0.40964526,-0.16432433,0.3534086,2.0027771,3.4827278,3.6443689,0.41447812,0.089896336,0.089896336,-0.88081282,0,2.5976715,2.6873722,0,14,14,1,0,4.1666665,1.6326531,0.97959185,3.6467841,1.3835822,0.80346394,0.84093767,2,2,1,0,0.215,-0.57713002,2.680654,1,1,5,1,1,0,0,0,0,0.38183627,-0.38183627,0.51889771,0.63604778,0,33.466129,0,19.760618,0,0,0,17.784555,17.742489,0,0,5.6825762,0,0,0.93982643,0.43637449,0.060173597,0.060173597,0.56362551,0,88.753792,41.209621,5.6825762,5.6825762,53.226749,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,94.436371,0,0,0,94.436371,0,2,0,1,0,0,0.83333331,0.72530001,32.897186,16.78553,0,0,0,0,0,33.030369,0,31.778435,2.6526401,0,16.78553,0,0,0.50074643,65.927551,0,31.277687,38.91,0.91829586,3.5849626,1.4294733,4.7962174,94.436371,100.22154,5.6825762,0,0,17.742489,57.844681,13.166624,23.425066,100.145,26,2,26
ClCc1ccc(CCl)cc1,1' 4'-dichloro-p-xylene,,6.5300002,623-25-6,23.774343,0,0,1,1,0,0,6,0,18,0,0,10,10,25.058651,1.3921472,0,0,8,2,0,8,0,0,0,0,0,2.2137659,-2.3066196,-0.26504812,0.26464915,2.2849073,-2.1138966,-0.097359963,0.61574656,2.4920139,-1.9997439,-0.096153997,0.58774495,2.597986,9.5856562,2,0.2,6,18,0,10,2,2,0.2,12,0,7.3973413,6.9914017,4.7236147,5.3973413,4.8637033,4.1320415,2.5284741,3.4494898,0,0,0.8976562,7,0,-0.75119126,-0.29242072,-0.048168737,2.0793033,-0.56187445,-0.14419116,0.29169068,2.2811427,-0.44430113,-0.10821911,0.25505397,2.388799,0.69985729,2.3645701,2.3645701,3.2785754,3.2785754,-2.9474061,0,3.0649533,4.3463778,0,14,14,1,0,8.1000004,4,2.2857144,8.4487906,4.193357,2.4060826,3.5428793,0,0,1,0,3.358,-2.86256,4.6238246,1,1,6,1,1,2,0,0,0,0.24223474,-0.24223474,0.5,0.44804078,0,0,36.239403,0,0,0,0,67.651054,0,59.163895,0,0,0,0,1,0.7777465,0,0,0.22225352,0,163.05435,126.81495,0,0,36.239403,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.05435,0,0,0,163.05435,0,4,1,1,0,0,0,3.697,0,0,0,0,6.37115,0,0,70.572739,0,116.66416,4.5966001,0,0,0,6.37115,0,108.93961,0,78.297287,0,0.72192812,4.321928,2.4572477,6.2873545,163.05435,186.03336,0,0,0,0,163.05435,0,0,175.058,125,11,44
O=C(O)CC1CC2C(CC1)CCCC2,decalin-2-ethanoic acid,,4.5700002,CSID44806199,36.05986,0,0,1,2,2,0,0,0,34,2,4,14,11,41.515625,1.2210478,0,0,12,0,0,20,0,0,2,0,0,1.831043,-2.9133613,-0.50727916,0.49397075,2.8543975,-2.7961702,-0.45213443,0.58124936,2.9755437,-2.6583798,-0.34733167,0.60628611,3.1098924,22.82214,2,0.13333334,0,35,1,15,2,2,0.13333334,34,0,9.9662552,8.7443666,7.888905,7.9662552,6.7540202,5.9723558,5.5446248,5.5993195,3,3,0.77082187,8,0,-0.79791099,-0.39405572,0.050871484,2.8392525,-0.87275296,-0.29841593,0.1143804,2.9488811,-0.53380638,-0.23184365,0.1566992,3.0582526,2.2688336,5.1143413,2.303653,3.4906013,3.5850959,-3.3213274,0,0.95450741,5.6013241,-0.99069607,4.9727249,14,1.0541954,2.7884536,10.515555,4.6799998,2.75,9.8207693,4.3462577,2.5429218,3.0488279,2,1,1,0,3.1340001,-4.2284098,5.6280136,0,1,11,1,2,4,0,0,0,0.41091272,-0.41091272,0.73365128,0.63662475,117.28508,15.808495,0,0,0,0,14.708499,15.808495,0,13.566921,0,0,13.566921,0,0.83836699,0.15510732,0.07755366,0.16163301,0.84489268,0.084079355,146.66049,27.133842,13.566921,28.275419,147.80208,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.93591,0,0,0,174.93591,0,4,0,2,0,0,0,3.0676,0,7.7454643,23.862217,25.385227,13.232388,0,0,0,150.94725,0,5.50418,23.862217,0,38.617615,0,0,150.94725,7.7454643,0,37.299999,0.61744827,4.9068904,2.7728062,7.2911038,174.93591,228.49635,0,0,0,0,133.09358,14.708499,27.133842,196.28999,308,18,70
Fc1c(C(=O)O)c(F)ccc1,2 6-difluorobenzoic acid,,3.3299999,385-00-2,17.705172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,0,7,0,2,4,0,0,2,0,0,2.602212,-2.111012,-0.66165012,0.66303682,2.2200761,-2.1254025,-0.49796945,0.79824734,2.2464359,-1.8486928,-0.46561435,0.83215624,2.470896,7.7368279,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,5.3434415,3.7320509,4.4307213,5.1258979,2.7997124,1.9940169,2.8164966,0,0,0.9873842,5,0,-0.713673,-0.46998584,0.088974334,1.9845296,-0.85440421,-0.29915708,0.27473411,2.0410957,-0.40513536,-0.22412863,0.21933781,2.2333527,2.8374748,4.9248161,1.9155371,1.5205427,1.8310461,-1.9805024,0,4.5124898,3.5477955,-0.99951744,3.6837707,14,1.0041763,4.5525422,9.090909,3.5999999,1.9753087,6.2768612,2.3815923,1.2571065,1.3589932,2,1,1,0,1.885,-1.94424,3.5148532,0,1,6,1,1,1,0,0,0,0.80841547,-0.80841547,0.40648729,0.31722814,47.425484,0,20.250231,0,0,0,14.708499,0,0,13.566921,0,23.817272,13.566921,0,0.60931063,0.38212764,0.28037724,0.39068934,0.61787236,0.1103121,81.242638,50.951115,37.384193,52.09269,82.384216,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,133.33533,0,0,0,133.33533,0,3,0,1,0,0,0.72727275,1.663,0,7.7454643,18.242037,25.385227,27.047791,0,0,52.929554,0,29.920227,3.3317299,23.862217,29.920227,43.627262,3.185575,0,52.929554,7.7454643,0,37.299999,0.68403846,4.4594316,2.139905,6.6383791,133.33533,156.03957,0,0,0,0,91.492989,14.708499,27.133842,158.103,144,15,52
ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1,Cypermethrin,,4.8000002,52315-07-8,59.255066,0,0,2,3,2,0,12,0,47,0,2,28,21,75.492668,1.606227,0,0,22,2,0,19,0,1,3,0,0,1.5104976,-2.4677961,-0.62364984,0.60887522,2.8994255,-2.3880198,-0.49312803,0.72477907,2.9234679,-2.2294457,-0.45230508,0.76113546,3.1337574,27.060932,6,0.2,12,49,2,30,2,8,0.26666668,34,1,20.31119,16.945299,13.005553,14.896976,13.323735,9.5404673,7.1307683,9.251585,3,3,0.84918511,15,0,-0.76415575,-0.39886576,0.069389328,2.6037712,-0.84550679,-0.25893196,0.16456926,2.7018528,-0.5098331,-0.19464408,0.21333776,2.854739,5.1579413,6.0000696,6.0000696,6.75348,6.75348,-7.2166677,0,9.6878653,10.940787,0,14,14,1,0,22.68,9.8712816,5.3890305,18.730627,8.0913029,4.3937168,5.4126854,4,0,1,1,5.70436,-6.97859,11.185197,0,1,16,1,3,7,1,0,0,1.1917638,-1.1917638,0.22897145,0.25742945,189.70193,19.125578,27.130459,0,8.458519,14.708499,0,31.616989,59.163895,0,17.742489,0,16.070677,2.503756,0.8919239,0.32907897,0.048092533,0.1080761,0.67092103,0.059983563,344.48135,127.09781,18.574432,41.741451,259.125,23.167019,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,386.22281,0,0,0,386.22281,0,8,1,3,0,0,0.39285713,6.2734842,10.999887,7.7454643,34.862103,47.661102,12.007167,3.8156381,0,176.43184,6.4686494,155.43617,10.8065,34.862103,42.059242,8.8215923,40.558464,0,176.43184,7.7454643,144.94931,59.32,0.38983503,5.9068904,3.669035,9.3150406,386.22281,467.686,31.30941,0,0,0,308.06693,46.84647,31.30941,416.30399,2244,39,146
Nc1c(CC)cccc1CC,2 6-diethylaniline,,4.4499998,579-66-8,28.701895,1,1,0,0,0,0,6,0,26,1,1,11,10,30.388792,1.1687998,0,0,10,0,0,15,0,1,0,0,0,2.4866076,-2.4761202,-0.29967806,0.39198393,2.4189298,-2.4272678,-0.17058183,0.50794488,2.5411973,-2.1973298,-0.16373873,0.52681446,2.7112491,15.738105,2,0.18181819,6,26,0,11,2,2,0.18181819,20,0,8.2675848,7.2236147,6.6462646,7.2675848,5.2912235,4.1540122,3.8653374,4.7138734,0,0,0.68732756,6,0,-0.81091523,-0.29512644,0.005825546,2.3257353,-1.3346378,-0.16437905,0.111594,2.4605348,-0.51641858,-0.1280843,0.091088563,2.6124287,0.99923187,3.772718,1.156224,2.6844995,2.6844995,-2.366796,0,3.3093774,4.8106475,0,14,14,1,0,9.090909,4.1326532,1.9753087,6.8026457,2.9921563,1.3882952,1.8504163,1,2,1,0,2.776,-2.45714,4.8557768,1,1,6,1,1,2,0,0,0,0.12701274,-0.12701274,0.488639,0.79562718,90.433891,6.6995511,0,0,0,0,0,51.842564,0,17.742489,0,0,0,0,1,0.41738054,0,0,0.58261949,0,166.71849,69.585052,0,0,97.133438,0,0.5,1,0,0,0,0,1,0,0,0,1,0,166.71849,0,0,0,166.71849,0,3,0,1,0,0,1,2.3935399,32.897186,0,0,0,6.37115,37.736813,0,52.929554,0,69.408775,4.96104,0,0,0,6.37115,2.7567475,123.56355,0,66.652031,26.02,0.68403846,4.4594316,2.3053715,6.6203408,166.71849,195.1282,0,0,0,17.742489,148.976,0,17.742489,149.237,150,15,50
Clc1c(Cl)cccc1Cl,1 2 3-Trichlorobenzene,,4.4200001,87-61-6,19.10038,0,0,1,1,0,0,6,0,12,0,0,9,9,18,1.5,0,0,6,3,0,3,0,0,0,0,0,2.4796133,-2.1037235,-0.68033683,0.67315245,2.1155884,-1.8852985,-0.37578174,1.0611808,2.3700519,-1.7706953,-0.36263588,1.053758,2.462018,4.5396209,0,0,6,12,0,9,1,0,0,6,0,6.8533711,6.6337309,3.2320509,3.8533711,4.2152143,3.4448571,1.7440169,2.4831634,0,0,1.0627798,4,0,-0.72433519,-0.41257504,0.047554303,1.8320253,-0.53239459,-0.1535228,0.48656157,2.1020694,-0.39339143,-0.11720996,0.4606818,2.1805396,0.77252972,0.56036448,0.56036448,3.9490952,3.9490952,-3.576823,0,3.692518,3.9264956,0,14,14,1,0,7.1111112,2.7222223,1.4693878,8.7292194,3.4334121,1.9014231,3.3301117,0,0,1,0,3.678,-3.58775,4.0956268,0,1,6,1,1,0,0,0,0,0.243157,-0.243157,0.32373327,0.33450431,47.425484,13.559239,0,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.59270358,0,0,0.40729642,0,149.73056,88.745842,0,0,60.984722,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,149.73056,0,0,0,149.73056,0,3,0,1,0,0,1,3.6468,0,0,0,0,0,0,10.50182,52.929554,0,117.44593,4.1472001,0,0,0,10.50182,0,52.929554,0,117.44593,0,0.7642045,4.1699252,1.9031855,6.0367746,149.73056,167.88519,0,0,0,0,149.73056,0,0,181.44899,82,11,42
Oc1c(C)cc(C)cc1,2 4-dimethylphenol,,4.54,105-67-9,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4091668,-2.3320236,-0.28733122,0.40216997,2.2845387,-2.1696377,-0.2105673,0.3979792,2.4623282,-2.0410781,-0.12084547,0.54722422,2.5859172,10.93207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.6792645,5.2320509,5.8533711,4.1983771,2.9616406,2.7380338,3.621027,0,0,0.72174352,5,0,-0.76501125,-0.31297067,-0.020363452,2.112052,-0.76190895,-0.19072272,-0.030941749,2.2867422,-0.48442191,-0.12575053,0.10697401,2.3986876,0.87363565,3.4272752,1.6362982,2.0799844,2.0796368,-1.8077753,0,3.2519627,3.7423334,-0.002587275,9.5860319,14,1.0181596,0.001544441,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,1,1,1,0,2.2290001,-1.65732,3.7931695,0,1,6,1,1,0,0,0,0,0.22095421,-0.22095421,0.57419628,0.8612079,76.833931,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.35718042,0,0,0.64281958,0,132.68491,47.392448,0,0,85.29245,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0,2.0090401,25.385227,0,0,0,6.37115,0,0,52.929554,0,71.895454,3.75808,0,25.385227,0,11.614578,0,52.929554,0,66.652031,20.23,0.7642045,4.1699252,2.0374763,6.0213828,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,84,10,42
O=[N+]([O-])c1cc(C)c(C)cc1,3 4-dimethylnitrobenzene,,4.8499999,99-51-4,22.785137,1,1,0,0,0,0,6,0,20,0,0,11,9,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.4406667,-2.3363392,-0.32940882,0.28249487,2.3264346,-2.2004795,-0.15468846,0.41081712,2.461983,-2.0619819,-0.074661724,0.50700432,2.6035769,11.094863,1,0.090909094,6,20,1,11,1,1,0.090909094,13,0,8.4307213,6.4957609,5.2320509,5.8533711,5.1090608,3.3267891,2.7380338,3.621027,0,0,0.81162292,6,0,-0.7609939,-0.38643885,-0.080948442,2.1856349,-0.8091712,-0.18482386,0.036634285,2.3133643,-0.49340865,-0.11119729,0.15470277,2.4422603,2.9089124,2.8661923,2.8661923,2.804975,2.804975,-2.6422563,0,4.2505293,4.2186089,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,3,0,1,0,2.4719999,-3.1229501,4.2135115,1,1,6,1,1,1,0,0,0,0.56167877,-0.56167877,0.51221228,0.45986736,74.625397,35.645023,0,0,0,6.6995511,0,4.4170794,0,0,0,0,33.931049,0,0.73840398,0.24690057,0.21846165,0.26159605,0.75309944,0.043134388,114.6875,38.348129,33.931049,40.6306,116.96997,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,155.3181,0,0,0,155.3181,0,3,1,1,0,0,0,2.2116399,0,7.0856161,0,50.935009,6.37115,0,0,52.929554,0,69.408775,4.25704,7.0856161,0,50.935009,6.37115,2.7567475,52.929554,0,66.652031,45.82,0.68403846,4.4594316,2.3710012,6.6055841,155.3181,175.07268,0,0,0,0,121.38705,33.931049,0,151.16499,152,14,52
O=C(CC(c1ccccc1)C=1C(=O)Oc2c(C=1O)cccc2)C,Warfarin,,3.8099999,81-81-2,47.316689,0,0,2,3,3,0,12,0,39,1,4,23,17,53.420063,1.3697453,0,0,19,0,0,16,0,0,4,0,0,1.7864406,-2.4981649,-0.60492963,0.62197834,2.5549035,-2.4538798,-0.52008808,0.72125185,2.6216443,-2.2438772,-0.40271154,0.78819245,2.8151462,21.323313,4,0.16,12,41,3,25,4,4,0.16,26,0,16.396976,12.652568,10.98061,12.68987,11.075387,7.3672891,6.3271856,8.5268402,1,1,0.79417294,10,0,-0.75943661,-0.41919118,0.066223681,2.6165764,-0.91159868,-0.30913788,0.14983915,2.7155795,-0.49103469,-0.21754384,0.19599891,2.893661,4.5567322,8.0202379,5.6595869,3.9133644,3.9543703,-4.8523903,0,9.3609667,8.7424822,-0.98574179,5.1603017,14,1.0786617,2.5414855,17.811199,7.9200001,3.9837031,12.623818,5.5178261,2.7393954,3.0285232,4,1,1,0,3.431,-4.37923,8.7128038,0,1,17,1,3,4,0,0,0,1.0441593,-1.0441593,0.28571552,0.28350598,65.44252,49.634022,16.917038,8.458519,0,14.708499,0,81.251015,0,0,13.566921,0,29.637598,0,0.84140366,0.44509426,0.10599387,0.15859635,0.55490577,0.05260247,235.27003,124.45553,29.637598,44.346096,155.1606,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,279.61612,0,0,0,279.61612,0,5,1,3,0,0,0.69565219,3.6375999,10.999887,13.433075,47.724434,25.385227,6.37115,3.185575,4.4107962,164.03209,18.868406,38.569443,8.6106796,47.724434,10.999887,25.385227,19.210949,5.2434282,177.65706,13.433075,33.326015,63.599998,0.45137304,5.643856,3.0480061,8.7969408,279.61612,367.93622,27.133842,0,0,0,213.2446,25.670774,40.700764,308.33298,1092,38,120
O=[N+]([O-])C(C)C,2-Nitropropane ,,3.3299999,79-46-9,12.651551,1,1,0,0,0,0,0,0,13,0,0,6,4,21.699345,1.6691804,0,0,3,0,0,7,0,1,2,0,0,3.077395,-2.4218497,-0.264079,0.029538207,2.5649292,-2.5197327,0.033500001,0.123,2.4980516,-2.2841957,0.1057,0.33669999,2.6985388,8.9084492,1,0.2,0,12,1,5,2,1,0.2,11,0,5.1547008,3.8410604,2.5773504,2.5773504,2.6427345,1.7780478,1.1547005,1.1547005,0,0,0.90720212,3,0,-0.70270842,-0.31948984,-0.1304618,1.9486738,-0.90719795,-0.1265,-0.037,1.9239163,-0.54588771,-0.054299999,0.1767,2.092428,2.9785807,3.7484264,3.7484264,0.30815485,0.33043191,-0.54043043,0,1.0226443,2.1925929,-0.13792437,7.7959042,14,1.505578,0.089194819,6,2.2222223,3,4.9164119,1.733986,2.2270186,1.4208316,3,0,1,0,0.99000001,-1.00567,2.1579251,1,1,0,1,0,1,0,0,0,0.52699089,-0.52699089,0.58649009,0.5,4.0280342,58.816898,0,0,0,0,6.6995511,0,0,0,0,0,33.931049,0,0.60734099,0.32791373,0.32791373,0.39265901,0.67208624,0.06474527,62.844933,33.931049,33.931049,40.6306,69.544487,6.6995511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,103.47553,0,0,0,103.47553,0,2,1,0,0,0,0,0.67150003,0,7.0856161,3.9819686,50.935009,0,0,0,0,0,66.652031,2.2130401,7.0856161,0,50.935009,3.9819686,0,0,0,66.652031,45.82,0.85240519,3.321928,1.5655962,4.7883415,103.47553,90.42968,0,0,0,0,69.544487,33.931049,0,89.094002,29,4,22
Clc1c(F)ccc([N+](=O)[O-])c1,3-Chloro-4-fluoronitrobenzene,,3.6800001,350-30-1,18.001379,1,1,0,0,0,0,6,0,14,0,0,11,9,31.038307,2.2170219,0,0,6,1,1,3,0,1,2,0,0,2.4406667,-2.0772064,-0.63042223,0.63869041,2.2220681,-1.9987525,-0.38443843,0.9249233,2.3406057,-1.8458159,-0.39161417,0.91445124,2.456517,6.1586208,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,6.0076189,3.2320509,3.8533711,5.1090608,3.0827179,1.7380339,2.4663265,0,0,1.0583028,6,0,-0.67462856,-0.41551492,0.039237529,1.9741392,-0.80912334,-0.20018587,0.34551784,2.1105564,-0.49111065,-0.15599409,0.333525,2.2195175,3.4668949,2.3580291,2.3580291,2.7707901,2.7707901,-2.8764694,0,4.6078191,3.8026016,0,14,14,1,0,9.090909,3.5999999,2.2145329,7.3097763,2.824749,1.6999034,1.8771167,3,0,1,0,2.6210001,-3.20438,3.8139319,1,1,6,1,1,1,0,0,0,0.79956311,-0.79956311,0.36148259,0.32304811,15.808495,40.164768,0,9.0208454,0,6.6995511,0,0,29.581947,0,0,11.908636,33.931049,0,0.64287031,0.51267022,0.31159019,0.35712966,0.48732978,0.045539461,94.576057,75.421631,45.839684,52.539234,71.693665,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,147.1153,0,0,0,147.1153,0,3,1,1,0,0,0,2.3873,0,7.0856161,9.1210184,50.935009,0,0,3.5006065,52.929554,0,56.865505,3.8064401,7.0856161,14.960114,60.056026,3.5006065,2.7567475,52.929554,0,39.148643,45.82,0.68403846,4.4594316,2.3710012,6.6055841,147.1153,163.01761,0,0,0,0,113.18424,33.931049,0,175.54599,152,14,52
OCCCCCCCCCCCCCCC,1-Pentadecanol,,3.8499999,629-76-5,48.539375,0,0,1,2,1,0,0,0,48,1,2,16,15,49.474842,1.0307258,0,0,15,0,0,32,0,0,1,0,0,2.8282623,-2.7417648,-0.21552581,0.28409719,2.671562,-2.5767555,-0.12243328,0.27622572,2.8434634,-2.4880979,-0.12170313,0.34986225,2.9263504,34.982624,13,0.86666667,0,47,0,15,15,13,0.86666667,47,0,11.899495,11.346708,10.899495,10.899495,7.9142137,7.5233345,7.2071066,7.2071066,0,0,0.6695314,15,0,-0.80484736,-0.22502138,-0.025668802,2.6404068,-0.87370723,-0.11557709,-0.024761382,2.7885797,-0.53504574,-0.11617856,0.042692356,2.8539803,1.3327048,2.9414184,1.8443635,6.5214553,6.5214553,-5.8243713,0,0,7.1657124,0,14,14,1,0,16,15,15.076923,16,15,15.076923,15,1,1,1,1,5.855,-6.0996199,7.3420362,0,1,0,0,0,13,2,0,0,0.22042599,-0.22042599,0.82614315,1,234.91888,0,0,22.058474,0,0,0,155.8764,0,0,0,13.566921,0,0,0.94985324,0.050146766,0.050146766,0.050146766,0.94985324,0,256.97736,13.566921,13.566921,13.566921,256.97736,0,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,270.54428,0,0,0,270.54428,0,8,0,0,0,0,1,5.0699,25.385227,0,0,20.926258,0,0,0,0,245.28928,33.326015,7.27808,0,25.385227,0,0,0,245.28928,20.926258,33.326015,20.23,0.521222,4.9068904,3.6705594,7.6029572,270.54428,292.987,0,0,0,0,256.97736,0,13.566921,228.42,680,13,58
FC(F)(F)c1ccc(C(=O)C)cc1,4-trifluoromethyl acetophenone,,4.4200001,709-63-7,22.980551,0,0,1,1,1,0,6,0,20,0,1,13,11,33.502865,1.6751432,0,0,9,0,3,7,0,0,1,0,0,2.4191444,-2.2480636,-0.4858011,0.47753191,2.3637638,-2.2015281,-0.31828251,0.63176459,2.4647403,-2.0021946,-0.2978915,0.63578784,2.5888145,12.219449,1,0.07692308,6,20,1,13,2,2,0.15384616,13,0,10.060478,6.8515429,5.309401,6.0604777,5.9097023,3.592438,2.8213673,3.8323519,0,0,0.94266176,7,0,-0.72315454,-0.36549196,0.010964196,2.1532664,-0.77807051,-0.20253047,0.24298052,2.2731795,-0.46930164,-0.16213821,0.1230292,2.4126561,2.5690544,3.6255786,3.6255786,2.7598004,2.7598004,-2.700413,0,3.967097,4.2434049,0,14,14,1,0,11.076923,4.0221605,3,8.0205822,2.8253508,2.0533383,1.7431505,1,0,1,0,2.6937599,-2.7537,4.3018346,0,1,6,1,1,1,0,0,0,0.78889948,-0.78889948,0.53058469,0.36928168,65.44252,31.616989,0,8.458519,0,0,9.0455017,0,0,0,35.725906,0,13.566921,0,0.8619985,0.3008295,0.082797647,0.1380015,0.69917047,0.055203851,141.24393,49.292828,13.566921,22.612423,114.56353,9.0455017,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.85635,0,0,0,163.85635,0,4,1,1,0,0,0,3.2195001,0,5.6876111,0,0,30.233366,0,7.7595162,70.572739,0,78.206352,4.1565499,23.862217,44.880341,7.7595162,6.37115,0,70.572739,5.6876111,33.326015,17.07,0.6193822,4.7004399,2.6449926,7.0727215,163.85635,192.10709,13.566921,0,0,0,141.83092,8.458519,13.566921,188.14799,252,17,64
O=C(OC)c1ccc(N)cc1,methyl-p-aminobenzoate,,4.0900002,619-45-4,22.785137,1,1,0,0,1,0,6,0,20,1,2,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.3070953,-2.2462347,-0.51054448,0.50948757,2.2342427,-2.3337419,-0.34502849,0.62299204,2.3151715,-1.9549992,-0.3154588,0.63992232,2.5363438,12.052863,1,0.090909094,6,20,1,11,1,2,0.18181819,13,0,8.2675848,6.203248,4.809401,5.5604777,5.236382,3.1765389,2.0713673,2.9663265,0,0,0.80819529,7,0,-0.81293851,-0.4065308,0.042693958,2.0685594,-1.3342724,-0.24185987,0.12770256,2.1678035,-0.4824886,-0.18707336,0.1292011,2.3627489,3.3613391,6.3306866,3.2517862,1.0869883,1.0869883,-1.5559909,0,4.4768105,4.2489915,0,14,14,1,0,9.090909,4.1326532,2.5,6.1692924,2.6813617,1.557312,1.5038276,3,2,1,0,1.175,-1.4874901,4.2512074,1,1,6,1,1,1,0,0,0,0.65486908,-0.65486908,0.45171693,0.4509455,63.233978,8.9080906,0,35.658428,0,14.708499,0,0,0,17.742489,0,0,16.070677,0,0.80310422,0.21630436,0.10280485,0.19689579,0.78369564,0.094090939,125.54299,33.813168,16.070677,30.779177,122.509,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.32216,0,0,0,156.32216,0,4,0,1,0,0,0.81818181,1.0554,32.897186,7.7454643,10.999887,0,27.047791,35.383869,0,70.572739,0,2.7567475,4.2193899,34.862103,0,0,3.185575,2.7567475,103.46992,7.7454643,35.383869,52.32,0.68403846,4.4594316,2.5117786,6.5841622,156.32216,175.81517,13.566921,0,0,17.742489,107.8005,17.212255,31.30941,151.16499,160,13,50
O(c1ccc(O)cc1)c1ccccc1,4-phenoxyphenol,,4.71,831-82-3,29.39193,0,0,1,1,1,0,12,0,24,1,2,14,12,31.800268,1.3250113,0,0,12,0,0,10,0,0,2,0,0,1.7021753,-2.225867,-0.6732775,0.70426089,2.1777952,-2.0248961,-0.58057564,0.80591482,2.4179721,-1.9012516,-0.51009989,0.86723942,2.5001032,12.84807,2,0.13333334,12,25,0,15,0,2,0.13333334,13,0,9.8031187,7.5516143,6.6961522,8.0960121,6.8433366,4.3639059,3.7320509,5.4494896,0,0,0.75892842,9,0,-0.76559067,-0.41808286,0.083303474,2.1506507,-0.76165825,-0.2848857,0.16445385,2.3691278,-0.4296549,-0.22218381,0.19769764,2.4518218,1.6496499,4.8024831,3.0206494,2.9254968,2.9254498,-2.9947765,0,6.6709018,5.5197139,-0.002252871,9.6462841,14,1.0161113,0.001344597,10.515555,5.1855955,3.2727273,7.2358561,3.45398,2.1258256,1.7851787,2,1,1,0,3.2079999,-2.80564,5.559855,0,1,12,1,2,2,0,0,0,0.4967373,-0.4967373,0.26375732,0.61759937,142.27646,8.458519,16.917038,0,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98637211,0.087472469,0.013627909,0.013627909,0.9125275,0,181.21893,16.070677,2.503756,2.503756,167.65201,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,183.72269,0,0,0,183.72269,0,5,0,2,0,0,1,3.1845,36.385113,0,0,0,0,0,0,158.78867,0,15.730285,5.4622798,0,36.385113,0,15.730285,0,158.78867,0,0,29.459999,0.61744827,4.9068904,2.9010313,7.2713346,183.72269,232.07722,0,0,0,0,167.65201,2.503756,13.566921,186.20999,329,16,68
Cc1nccnc1,2-methylpyrazine,,2.3499999,109-08-0,15.000758,1,1,0,0,2,0,6,0,13,0,2,7,5,18.986301,1.4604846,0,0,5,0,0,6,0,2,0,0,0,2.2149367,-2.1957159,-0.39342907,0.41073373,2.1906226,-2.1216416,-0.3562558,0.44976199,2.2752888,-1.9478989,-0.21643572,0.59858835,2.4435861,9.1992416,0,0,6,13,0,7,1,0,0,7,0,5.112884,4.1264782,3.2320509,3.6986706,3.3938468,2.1202118,1.1220084,1.4855986,0,0,0.74988788,4,0,-0.74303901,-0.29870155,-0.044798762,1.8225892,-0.7369929,-0.24469103,-0.001024301,1.8917055,-0.47980368,-0.15787882,0.10729875,2.0884962,3.9530563,2.4651096,2.4651096,0.63398063,0.6346001,-1.0865111,0,3.0612345,2.8373322,0.001453412,14,9.8369799,1.0115538,0.000867103,5.1428571,2.34375,1.5,3.3105376,1.3765241,0.79184914,0.65100497,2,0,1,0,0.066430002,0.81800997,2.8681824,0,1,6,1,1,0,0,0,0,0.48440608,-0.48440608,0.24670208,0.50567281,0,36.108002,60.898518,0,0,0,0,0,0,0,0,11.365152,0,0,0.89512801,0.10487198,0.10487198,0.10487198,0.89512801,0,97.006516,11.365152,11.365152,11.365152,97.006516,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,108.37167,0,0,0,108.37167,0,3,0,1,0,0,0.2857143,0.78501999,0,33.57106,0,0,2.7567475,0,0,51.64307,0,33.326015,2.6768999,0,33.57106,0,2.7567475,0,51.64307,0,33.326015,25.780001,0.86312056,3.8073549,1.7608353,5.2548308,108.37167,117.44289,11.365152,0,0,0,97.006516,0,11.365152,94.116997,42,5,30
c12c(cc3c(c1)cccc3)cc1c(c2)cccc1,Benz[b]anthracene,,3.4000001,92-24-0,39.681515,0,0,1,1,0,0,18,0,30,0,0,18,18,29.128517,0.9709506,0,0,18,0,0,12,0,0,0,0,0,1.477303,-2.2547851,-0.63555348,0.68712902,2.2025599,-2.0204055,-0.52426875,0.79718584,2.4434865,-1.8807517,-0.48682332,0.86729741,2.5874429,13.118484,0,0,21,33,0,21,0,0,0,12,0,11.949383,9.9282036,9.9282036,11.949383,8.8989792,6.2141018,6.2141018,8.8989792,0,0,0.69851387,9,0,-0.75405538,-0.42024294,0.089113511,2.4652112,-0.54062146,-0.25655368,0.17597218,2.6900437,-0.39736414,-0.20756939,0.21490887,2.8241472,0,3.2158556,3.2158556,5.0912356,5.0912356,-6.8480601,0,9.6718073,7.4396148,0,14,14,1,0,11.795918,4.8355556,2.1768708,7.6316967,3.0394349,1.3391725,1.2886692,0,0,1,1,5.7199998,-7.0185199,7.5205288,1,1,21,1,4,0,1,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,5,0,4,0,0,0,5.1462002,0,0,0,0,0,0,0,227.15601,0,0,7.8959999,0,0,0,0,15.437786,211.71822,0,0,0,0.55642158,5.3923173,2.9184971,8.0392256,202.95317,309.51138,0,0,0,0,202.95317,0,0,228.29399,569,30,102
ClCc1ccc(Cl)cc1,4-Chlorobenzyl chloride,,5.2199998,104-83-6,20.680758,0,0,1,1,0,0,6,0,15,0,0,9,9,21.442099,1.4294733,0,0,7,2,0,6,0,0,0,0,0,2.2327912,-2.2526166,-0.58575135,0.60044461,2.2387536,-2.0558197,-0.33789366,0.83025014,2.4520996,-1.9481717,-0.32620183,0.86451948,2.5520597,7.3992419,1,0.11111111,6,15,0,9,2,1,0.11111111,9,0,6.6902347,6.2842946,4.0165076,4.6902347,4.3256984,3.5436511,2.1749206,3.0412414,0,0,0.92523909,6,0,-0.7421208,-0.37892812,0.03882432,1.9659379,-0.55496401,-0.14920066,0.3215937,2.182364,-0.44005537,-0.11678063,0.29633605,2.2845993,0.61052966,1.6356682,1.6356682,3.2568467,3.2568467,-2.9093118,0,3.2888722,3.9220579,0,14,14,1,0,7.1111112,3.2396693,2,7.4548569,3.4181683,2.1232116,2.8313284,0,0,1,0,3.224,-2.8580101,4.1471963,1,1,6,1,1,1,0,0,0,0.20099044,-0.20099044,0.60260713,0.53998107,31.616989,4.5197463,18.119701,0,0,0,0,33.825527,29.581947,29.581947,0,0,0,0,1,0.63152486,0,0,0.36847514,0,147.24586,92.989426,0,0,54.256435,0,0.5,1,0,0,0,0,1,0,0,0,1,0,147.24586,0,0,0,147.24586,0,3,1,1,0,0,0,3.3452001,0,0,0,0,3.185575,0,3.5006065,70.572739,0,97.480728,4.1213999,0,0,0,6.6861815,0,89.756172,0,78.297287,0,0.7642045,4.1699252,2.2501361,5.9860415,147.24586,167.50589,0,0,0,0,147.24586,0,0,161.03099,90,9,40
NCCCCCC,N-hexylamine,,3.8299999,111-26-2,21.661896,1,0,0,1,1,0,0,0,22,1,2,7,6,23.994362,1.0906528,0,0,6,0,0,15,0,1,0,0,0,2.4474728,-2.6649656,0.022977512,0.11821323,2.5936906,-2.6740303,0.123,0.2142,2.7382312,-2.4109247,0.096270002,0.1057,2.847604,15.738105,4,0.66666669,0,21,0,6,6,4,0.66666669,21,0,5.5355339,5.112884,4.5355339,4.5355339,3.4142137,3.115355,2.7071068,2.7071068,0,0,0.66716689,6,0,-0.84141707,-0.1370225,-0.041786768,2.2247322,-1.3632584,-0.037,0.054200001,2.3361824,-0.5310939,-0.063730001,-0.054299999,2.4414694,2.063786,1.3300679,0.63174981,-1.2259651,1.9445549,-1.2614737,0,0,3.228075,0.99933249,14,3.8247569,1.0055636,4.359118,7,6,6,7,6,6,6,1,2,1,0,1.655,-1.35654,3.3043728,0,1,0,1,0,4,0,0,0,0.13138734,-0.13138734,0.83194047,1,92.642426,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.13576591,0,0,0.86423409,0,130.68442,17.742489,0,0,112.94193,0,0.5,1,0,0,0,0,1,0,0,0,1,0,130.68442,0,0,0,130.68442,0,3,0,0,0,0,1,1.5254,32.897186,0,0,18.439579,0,0,0,0,75.473625,33.326015,3.3196399,0,0,0,0,32.897186,75.473625,18.439579,33.326015,26.02,0.80309099,3.5849626,2.398303,5.1689868,130.68442,129.0127,0,0,0,0,112.94193,0,17.742489,101.193,56,4,22
c1(-c2ncccc2)ncccc1,2 2'-dipyridyl,,3.1400001,366-18-7,25.134344,1,1,0,0,2,0,12,0,20,0,2,12,10,27.21928,1.3609641,0,0,10,0,0,8,0,2,0,0,0,1.829927,-2.169692,-0.55536562,0.64578253,2.1513126,-2.0336168,-0.46216926,0.74115765,2.3044937,-1.8472342,-0.42211136,0.78988981,2.4738564,11.385656,1,0.07692308,12,21,0,13,0,1,0.07692308,9,0,8.2257681,6.5132294,5.6188021,6.8115549,5.9663267,3.7909617,2.8273504,4.1498299,0,0,0.73297548,7,0,-0.7403478,-0.34831977,0.068626501,2.0829282,-0.70899075,-0.25466576,0.14435275,2.2208111,-0.40598989,-0.18795824,0.1703492,2.3904495,4.1152272,3.3674412,3.3674412,2.0429971,2.0509522,-2.6260967,0,6.3202639,4.8675303,0.018613489,14,8.7221479,1.0970334,0.011199527,8.5917158,4.296875,2.25,5.3706241,2.5553384,1.2859687,1.1436468,2,0,1,0,1.5195301,-1.2325799,4.9110618,0,1,12,1,2,1,0,0,0,0.48463649,-0.48463649,0.20403703,0.5,94.850967,53.998116,0,0,0,0,0,0,0,0,0,11.365152,0,0,0.92906278,0.070937216,0.070937216,0.070937216,0.92906278,0,148.84908,11.365152,11.365152,11.365152,148.84908,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,160.21423,0,0,0,160.21423,0,4,0,2,0,0,0.83333331,2.1436,0,33.57106,0,0,0,0,0,145.80132,0,0,4.7467999,0,33.57106,0,0,5.513495,140.28783,0,0,25.780001,0.68129086,4.7004399,2.5500309,6.8458409,160.21423,202.08588,11.365152,0,0,0,148.84908,0,11.365152,156.188,198,14,58
O=C(N)CC(=O)N,malonamide,,2.24,108-13-4,13.084758,1,0,0,1,2,0,0,0,13,2,4,7,1,23.841053,1.8339273,0,0,3,0,0,6,0,2,2,0,0,3.0375342,-2.2715743,-0.54109341,0.41626957,2.3751206,-2.6080239,-0.51879108,0.36279172,2.2042308,-2.0199394,-0.32282478,0.58083814,2.6074255,7.155242,2,0.33333334,0,12,2,6,2,2,0.33333334,10,0,5.8618073,3.678304,1.7071068,1.8618073,3.1258976,1.6927054,0.70710677,0.81649661,0,0,0.98563492,4,0,-0.82626033,-0.46993968,0.05016689,1.8157338,-1.3766342,-0.41320613,0.054200001,1.648432,-0.44833857,-0.23220991,0.20137572,2.043072,3.8365831,11.06717,1.4539183,-1.5789486,-1.5789486,0.57732439,0,2.0271873,2.4895737,0,14,14,1,0,7,3.0612245,6,4.3099394,1.702184,2.9612384,1.0480442,4,4,1,0,-2.0799999,-0.029580001,2.3705184,0,1,0,1,0,2,0,0,0,0.74931633,-0.74931633,0.37813991,0.35774294,0,0,0,15.808495,0,25.899061,0,0,0,35.484978,0,0,27.133842,0,0.49166352,0.60022038,0.26008612,0.50833648,0.39977959,0.24825037,51.293472,62.61882,27.133842,53.032902,41.707558,25.899061,0.5,1,0,0,0,0,1,0,0,0,1,0,104.32638,0,0,0,104.32638,0,2,0,0,0,0,0.2857143,-1.6529,65.794373,10.517568,47.724434,0,0,0,0,0,18.868406,0,2.30058,47.724434,0,0,0,65.794373,18.868406,10.517568,0,86.18,0.80309099,3.5849626,1.956067,5.2303886,104.32638,97.444801,27.133842,0,0,35.484978,15.808495,25.899061,62.61882,102.09299,48,4,26
O1CCNCC1,morpholine,,3.23,110-91-8,14.943137,1,1,0,0,2,0,0,0,15,1,3,6,4,22.074034,1.4716023,0,0,4,0,0,9,0,1,1,0,0,2,-2.650095,-0.32118931,0.2607277,2.5751297,-2.824265,-0.21224616,0.30718461,2.4335654,-2.3849201,-0.10208197,0.33275312,2.8269107,12.414863,0,0,0,15,0,6,0,0,0,15,0,4.2426405,3.7366755,2.8284271,2.8284271,3,2.284457,1,1,0,0,0.80319804,3,0,-0.83813375,-0.35722521,-0.025512459,2.0709019,-1.1535655,-0.29853731,0.03922708,1.9805896,-0.5111931,-0.15050815,0.028922677,2.2908514,3.4245765,2.6136689,2.061305,-1.497015,-0.4065119,-0.011297911,0,0,2.3295708,0.91892076,14,5.945632,1.3249801,1.4977614,4.1666665,2.2222223,1.3333334,4.1666665,2.2222223,1.3333334,1.5432099,2,1,1,0,-0.53500003,0.35104001,2.416611,0,1,6,1,1,2,0,0,0,0.56346375,-0.56346375,0.28566012,0.62241769,0,0,40.59901,44.116947,0,0,0,0,0,0,0,5.6825762,0,2.503756,0.91188234,0.088117652,0.088117652,0.088117652,0.91188234,0,84.715958,8.1863317,8.1863317,8.1863317,84.715958,0,0,0,0,0,0,0,1,0,0,0,1,0,92.90229,0,0,0,92.90229,0,3,0,1,0,0,1,-0.39379999,18.01075,0,10.999887,78.731674,0,0,0,0,0,0,2.36887,10.999887,0,18.01075,0,0,0,78.731674,0,21.26,0.91829586,3.5849626,1.5219281,4.7821221,92.90229,97.174042,2.503756,0,0,0,84.715958,0,8.1863317,87.122002,27,3,24
O=[N+]([O-])c1c(N)ccc(C)c1,4-methyl-2-nitro-Benzenamine,,4.4499998,89-62-3,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.5185201,-2.2759602,-0.27621394,0.40361992,2.2955608,-2.3312988,-0.098095804,0.55031329,2.4278655,-2.0015049,-0.087127775,0.59338111,2.5685256,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1090608,3.1154642,2.2380338,3.0436769,0,0,0.86592633,5,0,-0.79273629,-0.41828722,-0.002315001,2.1404362,-1.3342681,-0.1265,0.12592736,2.2666054,-0.49198598,-0.09877564,0.1767,2.4017074,3.7573457,5.2121496,1.6965371,1.6047384,1.6047384,-1.9689269,0,4.5103784,4.1310444,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-2.36991,4.0223117,1,1,6,1,1,1,0,0,0,0.62899452,-0.62899452,0.47762007,0.41060778,45.216946,19.836529,6.6995511,0,0,0,6.6995511,18.017035,17.742489,0,0,0,33.931049,0,0.72573417,0.47042724,0.22904231,0.2742658,0.52957278,0.045223497,107.51255,69.690575,33.931049,40.6306,78.452576,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.2397416,6.6242061,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,148,14,52
O=C(O)CC1CCC(CC)CC1,4-ethylcyclohexylethanoic acid,,3.47,125533-06-4,31.206274,1,0,0,1,2,0,0,0,30,2,4,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,2.174844,-2.8376901,-0.51432806,0.48459947,2.7840273,-2.7143097,-0.44159031,0.48194349,2.9100792,-2.585892,-0.34104222,0.61120367,3.0359478,20.635727,3,0.25,0,30,1,12,2,3,0.25,29,0,8.9746914,7.7528033,6.8973413,6.9746914,5.7195454,4.937881,4.51015,4.5648446,0,0,0.76269156,8,0,-0.80093724,-0.36711949,0.052394889,2.6408837,-0.87271893,-0.26624897,0.073506996,2.7511115,-0.53233796,-0.21149221,0.15814945,2.8571703,2.2691245,4.945231,2.1349359,2.9303858,3.0243793,-2.6235361,0,0.95450705,4.8623824,-0.99065042,4.9748707,14,1.05442,2.7855353,10.083333,4.8888888,3.515625,9.3023129,4.4745021,3.1975899,3.4686015,2,1,1,0,2.8280001,-3.30001,4.9085431,0,1,6,1,1,5,0,0,0,0.41091272,-0.41091272,0.73365128,0.63662475,112.868,15.808495,0,0,0,0,14.708499,29.408449,0,13.566921,0,0,13.566921,0,0.83418006,0.15912518,0.07956259,0.16581993,0.84087479,0.086257331,142.24342,27.133842,13.566921,28.275419,143.38499,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,170.51884,0,0,0,170.51884,0,4,0,1,0,0,0,2.6775,0,7.7454643,23.862217,25.385227,8.8215923,0,0,0,113.21043,33.326015,4.79918,23.862217,0,34.206818,0,0,113.21043,7.7454643,33.326015,37.299999,0.65002245,4.5849624,2.7511475,6.8165073,170.51884,199.43579,0,0,0,0,128.6765,14.708499,27.133842,170.252,217,13,54
O=C1c2c(-c3c1cccc3)cccc2,fluorenone,,4.6799998,486-25-9,29.016344,1,1,0,0,1,0,12,0,22,0,1,14,12,26.00178,1.1818991,0,0,13,0,0,8,0,0,1,0,0,1.8525875,-2.1781936,-0.59506792,0.64244539,2.3330581,-2.0385151,-0.47050044,0.7655437,2.4645467,-1.8348807,-0.43160784,0.82007998,2.6776268,9.7036562,0,0,12,24,1,16,0,0,0,11,0,9.5436058,7.5270505,7.1188021,8.5436058,6.8770099,4.6088247,4.4047008,6.2996597,0,0,0.74215472,6,0,-0.74531877,-0.38177189,0.062522374,2.3196661,-0.78008586,-0.24129802,0.14654893,2.464263,-0.40016013,-0.1909138,0.17583191,2.6453662,1.6002369,2.8927743,2.8927743,3.3161714,3.3161714,-3.6638935,0,7.4177775,5.554625,0,14,14,1,0,9.2421875,3.5387523,1.3702422,5.8850355,2.1652369,0.81295079,0.91017836,1,0,1,0,3.4089999,-4.2385702,5.5613813,0,1,15,1,3,0,0,0,0,0.28657293,-0.28657293,0.68235767,1,135.30211,0,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.91376638,0.086233594,0.086233594,0.086233594,0.91376638,0,143.76064,13.566921,13.566921,13.566921,143.76064,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,157.32756,0,0,0,157.32756,0,4,1,3,0,0,1,2.898,0,5.6876111,0,0,30.233366,0,0,147.51663,0,0,5.5310502,23.862217,0,0,6.37115,6.37115,141.14548,5.6876111,0,17.07,0.64206427,5,2.3885098,7.3449554,157.32756,231.94893,13.566921,0,0,0,135.30211,8.458519,13.566921,180.20599,262,23,78
O=C(O)C(CCCC(C)C)C,2 6-dimethylheptanoic acid,,3.6199999,60148-94-9,29.446274,1,0,0,1,2,0,0,0,29,2,4,11,8,35.293472,1.2170163,0,0,9,0,0,18,0,0,2,0,0,3.2511857,-2.7090871,-0.30275384,0.26702306,2.6651654,-2.5943916,-0.23026769,0.28087369,2.7865779,-2.4628804,-0.14417374,0.37959573,2.9094257,20.635727,5,0.5,0,28,1,10,6,5,0.5,27,0,8.8533716,7.6314826,6.776021,6.8533711,5.036581,4.2649536,3.8372226,3.8818808,1,1,0.7416358,7,0,-0.80396658,-0.29824498,-0.024590751,2.4473431,-0.88347721,-0.1963837,0.004178037,2.5478568,-0.53435844,-0.1591927,0.073760889,2.657999,2.283174,4.9850383,2.183347,2.6471317,2.7640407,-2.3732507,0,0.95449919,4.577826,-0.98958433,5.0222335,14,1.059612,2.7211616,11,5.625,6.4000001,10.06763,5.0985627,5.7511301,4.6664038,2,1,1,0,2.892,-2.57338,4.6161814,0,1,0,1,0,5,0,0,0,0.41094089,-0.41094089,0.73237562,0.63661534,137.85938,2.2085397,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.8445639,0.14916059,0.074580297,0.1554361,0.85083938,0.080855802,153.63483,27.133842,13.566921,28.275419,154.77641,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,181.91025,0,0,0,181.91025,0,4,0,0,0,0,0,2.5334001,0,7.7454643,23.862217,25.385227,8.8215923,0,0,0,56.605217,99.978043,4.5488801,23.862217,0,34.206818,0,0,56.605217,7.7454643,99.978043,37.299999,0.64681429,4.321928,2.7244661,6.5559797,181.91025,188.90269,0,0,0,0,140.06792,14.708499,27.133842,158.241,186,10,44
Fc1ccc([N+](=O)[O-])cc1,1-fluoro-4-nitrobenzene,,3.25,350-46-9,16.488173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,0,1,4,0,1,2,0,0,2.3101141,-2.0903461,-0.61120641,0.65471995,2.2098861,-2.0146303,-0.47427952,0.79142898,2.310251,-1.857547,-0.46171722,0.80849051,2.4397063,6.8318281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,4.9510756,3.309401,3.9831276,4.6983771,2.5991046,1.8213673,2.6329932,0,0,0.95113599,6,0,-0.6772328,-0.4125233,0.061495207,1.9638517,-0.80916589,-0.23627229,0.2276478,2.0727999,-0.49115849,-0.20289817,0.18760051,2.1975684,3.2719169,3.0654998,3.0654998,1.9208268,1.9208268,-2.0888901,0,4.3946872,3.3693585,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.3959842,2.1532969,1.3818893,1.1619157,3,0,1,0,1.994,-2.4700899,3.3447094,1,1,6,1,1,1,0,0,0,0.72076172,-0.72076172,0.39982674,0.35836756,31.616989,35.645023,9.0208454,0,0,6.6995511,0,0,0,0,0,11.908636,33.931049,0,0.59215665,0.35583714,0.35583714,0.40784335,0.64416289,0.05200623,76.28286,45.839684,45.839684,52.539234,82.982407,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,128.8221,0,0,0,128.8221,0,3,1,1,0,0,1,1.7339,0,7.0856161,9.1210184,50.935009,0,0,0,70.572739,0,17.716862,3.3054399,7.0856161,14.960114,60.056026,0,2.7567475,70.572739,0,0,45.82,0.72192812,4.321928,2.3442218,6.3056221,128.8221,144.11082,0,0,0,0,94.891045,33.931049,0,141.101,120,11,46
BrCC(=O)c1c(OC)ccc(OC)c1,2-bromo-2' 5'-dimethoxyacetophenone,,6.5799999,1204-21-3,30.390722,1,0,0,1,3,0,6,0,25,0,3,14,10,40.068489,1.6027396,0,1,10,0,0,11,0,0,3,0,0,2.5776186,-2.299701,-0.53448081,0.45200107,2.3232875,-2.3078356,-0.46998519,0.59315199,2.4169071,-2.011375,-0.32706034,0.67064101,2.6269157,18.105276,4,0.2857143,6,25,1,14,2,4,0.2857143,18,0,10.552042,9.6278639,6.4391575,7.1378284,6.7230754,5.1591864,2.3415873,3.2079082,0,0,1.0097492,7,0,-0.79055244,-0.40490496,-0.060892876,2.2178853,-0.88796467,-0.29319057,0.1470513,2.34916,-0.48424536,-0.19160254,0.15717728,2.5102108,3.758414,5.2870073,5.2870073,2.8027651,2.8027651,-2.9713817,0,4.3496413,5.5888472,0,14,14,1,0,12.071428,5.7777777,2.994329,11.272313,5.3649621,2.7684219,4.3196812,3,0,1,0,2.3399999,-2.8840799,5.8000546,1,1,6,1,1,4,0,0,0,1.0175804,-1.0175804,0.18321306,0.32202068,47.425484,19.125578,15.852162,79.775375,0,0,0,0,43.624847,0,0,0,13.566921,5.0075121,0.91721809,0.27720773,0.082781926,0.082781926,0.72279227,0,205.80345,62.199284,18.574432,18.574432,162.1786,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,224.37788,0,0,0,224.37788,0,4,1,1,0,0,0.71428573,2.2814,21.999775,5.6876111,0,18.737934,27.047791,70.767738,0,52.929554,0,56.440948,5.7670498,23.862217,21.999775,0,13.672431,0,52.929554,24.425547,116.72183,35.529999,0.59167278,4.8073549,2.6171985,7.331378,224.37788,245.61644,18.574432,0,0,0,197.34494,8.458519,18.574432,259.099,299,20,64
N#Cc1ccncc1,4-cyanopyridine,,2.3900001,100-48-1,15.427172,1,1,0,0,2,0,6,0,12,0,2,8,5,17.509775,1.4591479,0,0,6,0,0,4,0,2,0,0,0,2.2032294,-2.0669522,-0.65801406,0.72569132,2.0703661,-1.9706557,-0.58137614,0.78846228,2.1761997,-1.76741,-0.48486659,0.89227152,2.3690777,6.352828,0,0,6,12,0,8,0,1,0.125,5,1,5.8199911,4.2038283,3.309401,4.112884,3.9318516,2.2340214,1.4940169,2.2247448,0,0,0.75010639,5,0,-0.74615079,-0.41349962,0.1317161,1.7930917,-0.72445375,-0.32386503,0.20085704,1.8891326,-0.40234295,-0.21677758,0.27599892,2.0816507,3.7756219,2.4124327,2.4124327,1.2408289,1.2415942,-1.6792505,0,4.3332329,3.122849,0.001788344,14,9.7467718,1.0131868,0.001067102,6.125,3.1111112,1.8,3.4012969,1.5544815,0.81733,0.66090661,2,0,1,0,0.33399999,-0.47767001,3.1765602,0,1,6,1,1,1,0,0,0,0.43310598,-0.43310598,0.23207688,0.55939323,31.616989,42.807552,20.299505,0,0,0,0,0,0,0,17.742489,5.6825762,0,0,0.95190334,0.19826697,0.048096646,0.048096646,0.80173302,0,112.46654,23.425066,5.6825762,5.6825762,94.724045,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.14912,0,0,0,118.14912,0,3,0,1,0,0,0.125,0.95328403,0,16.78553,0,47.661102,3.185575,0,0,69.71508,0,0,2.8952,0,47.844887,0,19.787321,0,69.71508,0,0,36.68,0.8112781,4,2.0596514,5.6422834,118.14912,133.42107,23.425066,0,0,0,74.424538,20.299505,23.425066,104.112,64,7,34
O=C(O)CCC(CCCCC)C,4-methylnonanoic acid,,3.7,45019-28-1,32.53986,0,0,1,2,2,0,0,0,32,2,4,12,9,38.342155,1.1981924,0,0,10,0,0,20,0,0,2,0,0,3.1588507,-2.7306983,-0.33508876,0.3102327,2.6756449,-2.5968282,-0.26908526,0.3031399,2.8148651,-2.4810722,-0.16723569,0.422398,2.9250259,22.82214,7,0.63636363,0,31,1,11,8,7,0.63636363,30,0,9.3973408,8.1754532,7.3199911,7.3973413,5.6639023,4.8822379,4.4545069,4.509202,1,1,0.73329741,9,0,-0.80287129,-0.29664302,-0.001179852,2.5019927,-0.87260586,-0.19088019,0.012817118,2.622232,-0.5345819,-0.16289118,0.093064897,2.7147377,2.2707367,4.9735441,2.1654305,3.4716175,3.552501,-2.9920373,0,0.95450509,5.0322123,-0.99037349,4.9876709,14,1.0557784,2.7681313,12,7.6388888,9,11.07052,6.9914098,8.1858301,6.4498787,2,1,1,0,3.4059999,-3.40205,5.1112571,0,1,0,1,0,7,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,140.06792,15.808495,0,0,0,0,14.708499,45.216946,0,13.566921,0,0,13.566921,0,0.85699171,0.13723454,0.068617269,0.14300829,0.86276543,0.074391022,169.44333,27.133842,13.566921,28.275419,170.5849,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,197.71875,0,0,0,197.71875,0,5,0,0,0,0,0,3.0676,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,113.21043,66.652031,5.01758,23.862217,0,29.796022,0,0,113.21043,7.7454643,66.652031,37.299999,0.61674827,4.4594316,2.9896078,6.7996655,197.71875,207.43016,0,0,0,0,155.8764,14.708499,27.133842,172.26799,252,10,46
O=C1CCCCC1,Cyclohexanone,,2.95,108-94-1,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.1526928,-2.6835322,-0.38652208,0.28538379,2.6701188,-2.5785532,-0.30751857,0.29612753,2.7861004,-2.4392064,-0.19842924,0.45772663,2.9191022,11.89007,0,0,0,17,1,7,0,0,0,16,0,5.112884,4.4437823,4.0355339,4.112884,3.3938468,2.911231,2.7071068,2.8164966,0,0,0.74476486,4,0,-0.78132397,-0.33103374,-0.034630295,2.2418814,-0.81105137,-0.21170175,-0.015355478,2.3392537,-0.52293354,-0.17201675,0.12871689,2.4636126,1.6593854,2.4876921,2.4876921,0.93162793,0.93162793,-1.0058842,0,0.68980587,2.8292012,0,14,14,1,0,5.1428571,2.34375,1.5,4.4425101,1.9673907,1.2192656,1.2485933,1,0,1,0,0.995,-0.75332999,2.9370539,0,1,6,1,1,2,0,0,0,0.29606012,-0.29606012,0.50883943,1,47.425484,31.616989,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.86576432,0.1342357,0.1342357,0.1342357,0.86576432,0,87.500992,13.566921,13.566921,13.566921,87.500992,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,101.06792,0,0,0,101.06792,0,3,1,1,0,0,1,1.5196,0,5.6876111,23.862217,0,0,0,0,0,94.342026,0,2.8092,23.862217,0,0,0,0,94.342026,5.6876111,0,17.07,0.86312056,3.8073549,1.7608353,5.2548308,101.06792,118.24537,13.566921,0,0,0,79.042473,8.458519,13.566921,98.144997,42,5,30
OC1CCC(O)CC1,1 4-cyclohexanediol,,1.47,556-48-9,20.165516,1,1,0,0,2,0,0,0,20,2,4,8,6,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.1923771,-2.7587979,-0.48489234,0.60021663,2.7404699,-2.7368827,-0.55382425,0.47937626,2.7845292,-2.5251019,-0.39972785,0.66899604,2.9713082,13.118484,0,0,0,20,0,8,1,0,0,20,0,5.9831276,4.8775549,3.9831276,3.9831276,3.7876937,3.1493909,2.6329932,2.6329932,0,0,0.83034712,5,0,-0.8041743,-0.33744591,0.096659541,2.3718979,-0.88712949,-0.35080993,-0.007973398,2.4140725,-0.52692586,-0.21911071,0.15345356,2.5763178,2.6713977,4.2574692,2.0579691,-0.031195676,-0.031195676,-0.19225946,0,0,3.0865083,0,14,14,1,0,6.125,2.52,1.8,6.125,2.52,1.8,1.9293751,2,2,1,0,0.56,-0.14138,3.1047132,0,1,6,1,1,2,0,0,0,0.4462961,-0.4462961,0.34098396,0.5,63.233978,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0.74708599,0.25291398,0.25291398,0.25291398,0.74708599,0,80.151016,27.133842,27.133842,27.133842,80.151016,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,0,1,0,0,1,0.28220001,50.770454,0,12.937299,0,0,0,0,0,75.473625,0,3.0481601,0,50.770454,0,12.937299,0,75.473625,0,0,40.459999,0.8112781,4,1.9905418,5.649457,107.28486,125.3259,0,0,0,0,80.151016,0,27.133842,116.16,62,7,36
S(=O)(=O)(OCCCCCCCCCCCC)O,sodium lauryl sulfate,,5.3000002,151-21-3,44.564617,0,0,2,3,4,0,0,0,43,3,7,17,12,60.0984,1.3976372,0,0,12,0,0,26,0,0,4,0,1,2.989877,-2.7299151,-0.10364735,0.035813499,2.6619515,-2.5760968,-0.3339,0.123,2.8301566,-2.4768586,0.077739999,0.1057,2.9165382,36.81538,12,0.75,0,42,0,16,14,12,0.75,42,0,12.985281,11.674878,8.7781744,8.7781744,8.0606604,8.0435047,5.7071066,5.7071066,0,0,0.84028792,14,0,-0.80286968,-0.29875234,-0.1241865,2.5750229,-0.82060724,-0.28933394,-0.037,2.7124076,-0.53459293,-0.10284779,-0.054299999,2.7920744,3.8058772,8.2201576,3.54143,4.9381876,4.5004869,-4.5338945,1.5375154,0,6.9940705,-1,-3.4716663,14,1,14.374666,17,11.111111,16,18.61084,12.234954,17.699617,13.39428,4,1,1,0,4.224,-5.03161,7.1087437,0,1,0,1,0,12,1,0,0,0.39972386,-0.39972386,0.70608443,0.44985479,187.49339,0,22.058474,0,0,16.512768,0,108.45092,48.024784,0,4.945097,0,0,0,0.94082177,0.18983272,0,0.059178222,0.81016725,0.059178222,262.52176,52.969883,0,16.512768,226.06464,16.512768,0.5,1,0,0,0,0,1,0,0,0,1,0,279.03452,0,0,0,279.03452,0,7,0,0,0,0,0.7647059,3.161,22.930752,48.171688,18.832443,20.926258,0,0,0,0,188.68405,33.326015,6.8934598,56.717102,22.930752,0,0,0,188.68405,20.926258,43.613045,63.599998,0.50210387,5,3.6549995,7.7835107,279.03452,285.84726,4.945097,0,0,0,209.55186,16.512768,52.969883,266.40201,776,14,68
C(#CC)C,2-butyne,,2.8900001,503-17-3,11.040758,1,1,0,0,0,0,0,0,10,0,0,4,4,9.709506,0.9709506,0,0,4,0,0,6,0,0,0,0,0,2.2416408,-2.1059515,0.036152054,0.036152054,2.0832927,-1.9866509,0.123,0.123,2.20261,-1.8666455,0.1057,0.1057,2.3310533,6.5592418,0,0,0,9,0,3,1,0,0,8,1,3.4142137,3,3,3.4142137,1.9142135,1.25,1.25,1.9142135,0,0,0.58515835,3,0,-0.7359345,-0.12384795,-0.12384795,1.5117806,-0.61503017,-0.037,-0.037,1.6245029,-0.47138149,-0.054299999,-0.054299999,1.7736471,0,1.8545656,1.8545656,1.436048,1.436048,-1.2315302,0,1.0986123,1.7952232,0,14,14,1,0,4,3,4,2.5923128,1.5575041,1.362816,1.0093844,0,0,1,0,1.6298,-1.1604,1.9751257,0,1,1,1,0,0,0,0,0,0.17992502,-0.17992502,0.5,0.5,0,58.816898,0,0,0,0,0,0,31.616989,0,0,0,0,0,1,0.34961438,0,0,0.65038562,0,90.433891,31.616989,0,0,58.816898,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,90.433891,0,0,0,90.433891,0,2,0,0,0,0,1,1.029608,0,0,0,34.061146,0,0,0,0,0,66.652031,1.9124,0,0,0,34.061146,0,0,0,66.652031,0,0.95443398,2.5849626,1.4591479,3.4464393,90.433891,82.104271,0,0,0,0,90.433891,0,0,54.091999,10,1,10
Clc1c(Cl)ccc(C#N)c1,3 4-Dichlorobenzonitrile,,4.2199998,6574-99-8,19.780378,1,1,0,0,1,0,6,0,13,0,1,10,8,21.699345,1.6691804,0,0,7,2,0,3,0,1,0,0,0,2.384541,-2.1011996,-0.66172814,0.69072396,2.1268606,-1.9280442,-0.46927735,0.90443891,2.3358271,-1.7804048,-0.44192147,0.98420572,2.4575565,4.7796211,0,0,6,13,0,10,1,1,0.1,6,1,7.5604777,6.447051,3.7320509,4.5604777,4.736382,3.3455341,1.9880339,2.8745749,0,0,0.95281124,6,0,-0.70650077,-0.40301996,0.069809772,1.8768114,-0.57838362,-0.21283524,0.36104122,2.0859122,-0.38760456,-0.1702814,0.46155837,2.2046261,2.314467,1.3915434,1.3915434,3.3794463,3.3794463,-3.3982873,0,4.7689328,4.1130567,0,14,14,1,0,8.1000004,3.4082839,1.9911112,7.2246385,2.997376,1.7309223,2.1654956,1,0,1,0,2.7850001,-3.20439,4.2666097,0,1,6,1,1,1,0,0,0,0.3535386,-0.3535386,0.28410202,0.53977221,47.425484,11.248033,20.299505,0,0,0,0,0,59.163895,0,17.742489,0,0,0,1,0.49337104,0,0,0.50662899,0,155.87941,76.90638,0,0,78.973022,0,0.5,1,0,0,0,0,1,0,0,0,1,0,155.87941,0,0,0,155.87941,0,3,0,1,0,0,0,2.8650839,0,0,0,47.661102,3.185575,0,7.0012131,52.929554,0,78.297287,4.1177001,0,31.059357,0,26.788534,0,52.929554,0,78.297287,23.790001,0.72192812,4.321928,2.2783151,6.3199601,155.87941,177.35936,17.742489,0,0,0,117.83741,20.299505,17.742489,172.01399,117,12,46
ClC(=O)c1ccc(CCl)cc1,4-(chloromethyl)benzoyl chloride,,5.1100001,876-08-4,23.242758,0,0,1,1,1,0,6,0,17,0,1,11,9,27.977093,1.6457114,0,0,8,2,0,6,0,0,1,0,0,2.2813592,-2.2591426,-0.49937627,0.48230028,2.2550895,-2.0977149,-0.3183212,0.70936525,2.4455183,-1.9549985,-0.29800799,0.71949393,2.5685182,8.3572416,2,0.18181819,6,17,1,11,2,2,0.18181819,10,0,8.2675848,7.192543,4.5165076,5.2675848,5.236382,3.9977751,2.4249206,3.3745749,0,0,0.94759107,7,0,-0.74312729,-0.35937345,0.016272433,2.0451458,-0.74217516,-0.20374541,0.25512633,2.2088354,-0.44010735,-0.16213821,0.2445461,2.356415,2.2826383,2.417701,2.417701,3.3865883,3.3865883,-3.2917919,0,4.2444129,4.5150108,0,14,14,1,0,9.090909,4.1326532,2.5,8.6532011,3.9126444,2.3556499,3.0778999,1,0,1,0,3.2090001,-3.2498701,4.7302232,1,1,6,1,1,2,0,0,0,0.43245134,-0.43245134,0.58631533,0.63345951,31.616989,2.2085397,18.119701,0,0,10.769726,0,63.407475,0,29.581947,0,0,13.566921,0,0.85622698,0.62950033,0.080148973,0.14377302,0.37049964,0.063624054,144.93465,106.55634,13.566921,24.336647,62.714958,10.769726,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.2713,0,0,0,169.2713,0,4,1,1,0,0,0.090909094,3.0708001,0,6.0026426,0,0,30.233366,0,0,70.572739,0,97.480728,4.6387501,23.862217,0,0,6.37115,0,89.756172,6.0026426,78.297287,17.07,0.68403846,4.4594316,2.5410447,6.5738969,169.2713,193.11389,13.566921,0,0,0,144.93465,10.769726,13.566921,189.041,162,13,50
O=C(O)COc1ccc(OC)cc1,2-(4-methoxyphenoxy)acetic acid,,3.0699999,1877-75-4,25.715931,0,0,1,2,4,0,6,0,23,2,6,13,8,34.29332,1.4910139,0,0,9,0,0,10,0,0,4,0,0,2.1225553,-2.2856085,-0.60131019,0.51032621,2.312793,-2.4035745,-0.52439392,0.618532,2.3966637,-2.0166938,-0.37038407,0.72387785,2.5534306,15.72207,4,0.30769232,6,23,1,13,2,4,0.30769232,16,0,9.681798,7.1884665,5.5165076,6.2675848,6.2195454,3.7078233,2.1749206,3.0412414,0,0,0.85098189,9,0,-0.78919536,-0.43117756,0.039792676,2.1111262,-0.942972,-0.39853403,0.1220274,2.2514193,-0.48345771,-0.21477579,0.17168587,2.3827131,3.998148,7.4798841,4.4620132,0.96103126,1.0823154,-1.5516731,0,4.3818002,4.7188835,-0.99918312,3.9125173,14,1.0066466,4.2387362,11.076923,5.671875,4.1522493,8.4107523,4.197648,3.0064535,2.7157981,4,1,1,0,1.323,-1.48148,4.7188306,0,1,6,1,1,4,0,0,0,1.0527748,-1.0527748,0.31500021,0.31125665,63.233978,16.917038,0,35.658428,22.058474,0,14.708499,0,0,13.566921,0,0,13.566921,5.0075121,0.70040023,0.1740025,0.10055574,0.2995998,0.82599753,0.19904405,129.37637,32.141354,18.574432,55.341408,152.57642,36.766975,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,184.71777,0,0,0,184.71777,0,5,0,1,0,0,0.69230771,1.1586,21.999775,7.7454643,23.862217,46.311485,0,35.383869,0,70.572739,0,10.486856,4.6124802,23.862217,21.999775,25.385227,10.486856,0,70.572739,28.671722,35.383869,55.759998,0.6193822,4.7004399,2.9320219,7.0395775,184.71777,202.23109,5.0075121,0,0,0,137.86792,14.708499,32.141354,182.175,284,14,58
O=[N+]([O-])c1c(CO)c(O)ccc1,5-hydroxy-2-nitro-benzyl alcohol,,3.7,60463-12-9,21.295551,1,1,0,0,2,0,6,0,19,2,4,12,8,33.407654,1.7582976,0,0,7,0,0,7,0,1,4,0,0,2.6147964,-2.2705328,-0.64847332,0.71669781,2.3496006,-2.1716521,-0.58755988,0.66510904,2.4818046,-2.0362651,-0.49470028,0.85360926,2.5762751,8.9084492,2,0.16666667,6,19,1,12,2,2,0.16666667,12,0,9.1378279,6.0972948,3.9391575,4.5604777,5.6639023,3.22616,2.0975704,2.8914115,0,0,0.94946724,5,0,-0.78355515,-0.41832063,0.15725005,2.1575341,-0.80984974,-0.30357727,0.10455626,2.2887871,-0.4962599,-0.22442977,0.25397378,2.3930039,4.931766,6.1703863,2.7945962,1.0614524,1.0526285,-1.537822,0,4.4381475,4.1496091,-0.036893994,8.4167185,14,1.1711009,0.022410901,10.083333,4.296875,2.25,7.3753104,3.043287,1.5534316,1.8704321,5,2,1,0,1.007,-1.58418,4.0359449,1,1,6,1,1,2,0,0,0,0.92148089,-0.92148089,0.31296712,0.28031448,31.616989,19.836529,10.667059,0,22.058474,6.6995511,0,0,0,0,13.566921,13.566921,33.931049,0,0.49812925,0.4018921,0.31260285,0.50187075,0.59810787,0.1892679,75.6875,61.064888,47.497971,76.255997,90.878601,28.758026,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,151.9435,0,0,0,151.9435,0,3,1,1,0,0,0.083333336,1.0591,50.770454,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,28.926434,4.0889001,7.0856161,50.770454,50.935009,8.4290028,2.7567475,73.855812,0,0,86.279999,0.65002245,4.5849624,2.264684,6.8934569,151.9435,170.70625,0,0,0,0,90.878601,33.931049,27.133842,169.136,186,17,56
O=C(OCCCC)C(=C)C,butyl methacrylate,,3.46,97-88-1,25.019102,1,0,0,1,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,3.1600268,-2.5689726,-0.11435282,0.054809198,2.5329285,-2.4971864,0.018906763,0.123,2.638808,-2.332495,0.083987571,0.13668878,2.7692897,18.178898,4,0.44444445,0,23,2,9,4,5,0.55555558,21,0,7.9831276,6.6449237,5.8284273,6.276021,4.6807394,3.5075836,2.8106601,3.1951406,0,0,0.73631227,7,0,-0.78536361,-0.30115575,-0.1051908,2.1555634,-0.84418207,-0.18815923,-0.037,2.2237384,-0.52847075,-0.079787202,-0.044536963,2.3774314,2.4544463,3.8575058,3.8575058,1.9181005,1.9181005,-1.719373,0,1.8564764,4.0747185,0,14,14,1,0,10,5.7600002,5.5308642,8.3017921,4.671844,4.4009528,3.8784678,2,0,1,0,2.1619999,-1.55609,4.1648202,0,1,0,1,0,4,0,0,0,0.55779415,-0.55779415,0.52300686,0.53475118,122.05088,0,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.60000002,1.9058,0,7.7454643,34.862103,20.926258,0,3.185575,0,0,37.736813,98.752823,4.0681,34.862103,0,0,3.185575,0,37.736813,28.671722,98.752823,26.299999,0.68007702,4.1699252,2.6608009,6.2704711,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,142.198,143,9,38
FC(F)(F)c1cc(O)cc(C(F)(F)F)c1,3 5-bis(trifluoromethyl)phenol,,5.4400001,349-58-6,20.891172,0,0,1,1,1,0,6,0,19,1,2,15,14,33.200848,1.747413,0,0,8,0,6,4,0,0,1,0,0,2.748508,-2.2325222,-0.16590135,0.1143101,2.4164279,-2.1008122,0.11139593,0.42019999,2.5313835,-2.0323699,0.1108,0.22971384,2.5893779,11.590828,0,0,6,19,0,15,2,2,0.13333334,13,0,11.853372,6.947051,4.2320509,4.8533711,6.6041903,3.589551,2.2320509,3.02684,0,0,1.1783398,6,0,-0.76302868,-0.32590133,-0.1094659,2.1833582,-0.76171368,-0.095561013,0.26019999,2.3484652,-0.47018948,-0.049199998,-0.003043935,2.4009874,2.5679917,4.291471,2.2682438,2.9980233,2.9853365,-2.7439206,0,3.2534792,3.9835262,-0.047852788,8.2987967,14,1.2118447,0.029233307,13.066667,4.1076388,3.5,10.203764,3.1458859,2.6380365,2.1399918,1,1,1,0,3.5785201,-3.13603,3.8424067,0,1,6,1,1,0,0,0,0,1.1851099,-1.1851099,0.35324669,0.16029587,47.425484,4.4170794,8.458519,0,0,0,18.091003,0,0,0,85.018738,0,0,0,0.88929129,0.52027601,0,0.11070873,0.47972396,0.11070873,145.31982,85.018738,0,18.091003,78.39209,18.091003,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,163.41083,0,0,0,163.41083,0,4,0,1,0,0,0,4.0528002,25.385227,0,0,0,6.37115,0,15.519032,52.929554,0,95.004105,3.83448,0,115.1459,15.519032,11.614578,0,52.929554,0,0,20.23,0.56650949,4.9068904,2.5282669,7.5452967,163.41083,191.8589,0,0,0,0,149.8439,0,13.566921,230.10699,342,21,78
O=[N+]([O-])c1cc[n+]([O-])cc1,4-nitropyridine-N-oxide,,5.0300002,1124-33-0,16.073172,1,1,0,0,1,0,6,0,14,0,1,10,6,26.93844,1.9241743,0,0,5,0,0,4,0,2,3,0,0,2.3101141,-2.096581,-0.60715234,0.65957212,2.2429433,-2.3486357,-0.52965915,0.70037997,2.2514286,-1.8910459,-0.45125452,0.82500786,2.4137931,7.2468281,1,0.1,6,14,1,10,0,1,0.1,7,0,7.5604777,4.9285731,2.809401,3.4057775,4.6983771,2.531744,1.2440169,1.8164966,0,0,0.9691813,6,0,-0.90018725,-0.43287086,0.068849139,1.9904102,-1.4379005,-0.26599246,0.12307128,1.9937568,-0.5290578,-0.20073031,0.23244464,2.174655,4.8841457,4.2945919,4.2945919,1.0903612,1.0903612,-1.6642381,0,4.5086474,3.4021375,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.4335589,2.170409,1.39402,1.1793045,5,0,1,0,0.82599998,-1.25026,3.2319698,1,1,6,1,1,1,0,0,0,1.2664174,-1.2664174,0.23723319,0.43351722,0,4.0280342,0,31.616989,0,40.59901,6.6995511,0,0,0,0,0,33.931049,16.965525,0.26632532,0.38027877,0.38027877,0.73367471,0.61972123,0.35339591,35.645023,50.896572,50.896572,98.195137,82.943588,47.298565,0.5,1,0,0,0,0,1,0,0,0,1,0,133.84016,0,0,0,133.84016,0,3,1,1,0,0,0.2,0.2282,4.0465865,7.0856161,0,77.771149,0,0,0,69.71508,0,2.7567475,3.2056401,11.132203,0,77.771149,0,2.7567475,69.71508,0,0,71.279999,0.72192812,4.321928,2.3442218,6.3056221,133.84016,140.39272,16.965525,0,0,0,82.943588,33.931049,16.965525,140.09799,120,11,46
O=[N+]([O-])c1ccc(CC(N)C(=O)O)cc1,4-nitrophenylalaniine DL,,4.6199999,2922-40-9,27.91593,1,0,0,1,3,0,6,0,25,3,6,15,9,44.347797,1.773912,0,0,9,0,0,10,0,2,4,0,0,2.2723505,-2.4783611,-0.63287151,0.71164793,2.5069029,-2.732029,-0.53807992,0.80256748,2.4360328,-2.2290478,-0.49986199,0.85431087,2.7491817,12.48607,4,0.26666668,6,25,2,15,3,4,0.26666668,17,0,11.422285,7.7903805,5.0938582,5.8449349,7.0029078,4.2216635,2.8718441,3.7828231,1,1,0.91955656,9,0,-0.81071937,-0.4183296,0.087694339,2.3013728,-1.3634692,-0.37095585,0.16445385,2.3345375,-0.50025463,-0.21734911,0.19305076,2.5462546,7.0334196,8.3091764,3.7091651,-1.685178,0.8373661,-1.8447635,0,5.2050934,5.3234591,-0.003790208,9.4177217,11.766174,1.0263687,5.641088,13.066667,5.915,4.1652894,9.5516529,4.2173319,2.9094212,2.6854992,6,3,1,0,-1.5877301,-1.8973401,5.1915894,1,1,6,1,1,4,0,0,0,1.0659282,-1.0659282,0.29916587,0.2439283,31.616989,51.453518,0,6.6995511,0,6.6995511,14.708499,2.2085397,0,31.30941,0,0,47.497971,0,0.64147681,0.42153192,0.24713551,0.35852322,0.57846808,0.1113877,123.28801,81.015923,47.497971,68.906021,111.17811,21.408051,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,192.19403,0,0,0,192.19403,0,5,1,1,0,0,0,0.54917002,32.897186,14.83108,27.844185,76.320236,3.185575,18.868406,0,70.572739,0,2.7567475,5.2411599,30.947832,0,76.320236,7.1675434,35.653934,89.441139,7.7454643,0,109.14,0.56650949,4.9068904,3.0035415,7.4732275,192.19403,217.61467,0,0,0,0,98.678146,48.639549,44.876331,210.189,408,19,70
Clc1c(Cl)cc(Oc2c(Cl)cc(Cl)cc2)c(Cl)c1,2 2' 4 4' 5-pentachlorodiphenyl ether,,4.4299998,60123-64-0,36.155964,0,0,2,2,0,0,12,0,23,0,0,18,17,37.803093,1.6436127,0,0,12,5,0,5,0,0,1,0,0,1.8967009,-2.1923683,-0.66770381,0.68563467,2.1997039,-1.9801641,-0.40482473,0.98746192,2.4609232,-1.8649918,-0.37921539,1.0024664,2.5301509,9.4820347,2,0.10526316,12,24,0,19,1,2,0.10526316,12,0,13.284093,12.464467,6.3867512,7.5769858,8.4692345,6.6357164,3.3927345,4.7659864,0,0,1.0559113,10,0,-0.74536455,-0.40270838,0.043768995,2.1549575,-0.70172089,-0.16383371,0.44724643,2.4281816,-0.39885885,-0.12845357,0.42241046,2.4882979,2.1141338,1.801778,1.801778,6.874475,6.874475,-6.6952047,0,7.5156646,7.476172,0,14,14,1,0,14.409972,5.9698215,3.5261707,16.281094,6.7945981,4.0350637,6.1457496,1,0,1,1,6.5809999,-6.8390398,7.6634054,0,1,12,1,2,2,1,0,0,0.71021408,-0.71021408,0.1566954,0.42953035,79.042473,22.598732,16.917038,0,0,0,0,0,147.90973,0,0,0,0,2.503756,0.99069136,0.55921674,0.009308621,0.009308621,0.44078329,0,266.46799,150.4135,2.503756,2.503756,118.55824,0,0.5,1,0,0,0,0,1,0,0,0,1,0,268.97174,0,0,0,268.97174,0,5,0,2,0,0,0.055555556,6.7459002,10.999887,0,0,0,0,0,17.503033,88.215919,0,206.23007,7.8007998,0,10.999887,0,27.989889,0,88.215919,0,195.74323,9.2299995,0.52150291,5.2479277,3.0396152,8.0363531,268.97174,319.53064,0,0,0,0,266.46799,2.503756,0,342.436,618,27,92
O=C1Nc2c(N1)cccc2,2-hydroxybenzimidazole,,3.6900001,615-16-7,19.322758,1,1,0,0,1,0,6,0,16,2,3,10,6,26.838741,1.6774213,0,0,7,0,0,6,0,2,1,0,0,2.0153861,-2.175292,-0.54959011,0.59201187,2.326385,-2.3072243,-0.43173561,0.75288749,2.4320695,-1.8267804,-0.40510243,0.74109465,2.6925616,8.8372421,0,0,6,17,1,11,0,0,0,10,0,6.9746914,5.2176495,3.809401,4.5604777,4.8601732,3.0314744,1.8273503,2.6498299,0,0,0.83400625,5,0,-0.79478699,-0.47555831,0.098645173,2.086237,-1.0466713,-0.33512756,0.26673809,2.2274752,-0.39677206,-0.2108752,0.19574431,2.4106848,2.1476924,6.7032824,1.0178299,0.71525532,0.71525544,-1.4768963,0,4.8319826,3.8242989,-8.78E-06,12.05661,15.765872,1.0001401,6.47E-06,6.6942148,2.5599999,1.2409972,4.0741811,1.4586076,0.66923523,0.59426314,3,2,1,0,0.52499998,-1.60655,3.7057221,0,1,10,1,2,0,0,0,0,0.62122774,-0.62122774,0.59370053,0.39052296,63.233978,0,13.399102,0,0,0,17.440542,0,0,0,11.365152,13.566921,0,0,0.73944557,0.20950319,0.11400228,0.26055443,0.79049683,0.14655216,87.99823,24.932074,13.566921,31.007463,94.073624,17.440542,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,119.0057,0,0,0,119.0057,0,3,0,2,0,0,0.1,1.6440001,0,40.851456,0,0,0,0,0,70.572739,0,29.375711,3.90834,23.862217,0,0,0,41.534996,70.572739,4.8299561,0,41.130001,0.76016748,4.4594316,2.1091723,6.3333778,119.0057,153.58398,13.566921,0,0,11.365152,76.63308,17.440542,24.932074,134.138,108,11,52
O=[N+]([O-])c1cc(C)c(N)cc1,2-methyl-4-nitroaniline,,4.6799998,99-52-5,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4406667,-2.297869,-0.33394685,0.40326235,2.2949736,-2.3474145,-0.18311915,0.55279142,2.4325042,-2.0092425,-0.1455095,0.58639979,2.5793803,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1090608,3.1154642,2.2380338,3.0436769,0,0,0.86592633,6,0,-0.81152087,-0.41832948,-0.036071606,2.1395693,-1.3344437,-0.18179137,0.1083343,2.2687495,-0.49239391,-0.12764175,0.1767,2.4055991,3.8764083,5.2018991,2.1907222,1.3101525,1.3101525,-1.8333291,0,4.5085559,4.1307993,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-2.0564599,4.0223117,1,1,6,1,1,1,0,0,0,0.62001115,-0.62001115,0.46416163,0.41660178,45.216946,42.344574,0,0,0,6.6995511,0,2.2085397,0,17.742489,0,0,33.931049,0,0.72573417,0.3637163,0.22904231,0.2742658,0.6362837,0.045223497,107.51255,53.882076,33.931049,40.6306,94.26107,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,1,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.3710012,6.6055841,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,152,14,52
Clc1c(C(CCC)Cn2ncnc2)ccc(Cl)c1,pencolazole,,4.23,66246-88-6,40.541897,0,0,1,2,2,0,11,0,33,0,2,18,13,53.001041,1.6060922,0,0,13,2,0,15,0,3,0,0,0,1.9117593,-2.6410794,-0.57914895,0.58916086,2.6104162,-2.4984264,-0.42427054,0.8439877,2.7589085,-2.3911026,-0.29289609,0.87139529,2.8643093,20.538105,5,0.2631579,11,34,0,19,5,5,0.2631579,23,0,12.957819,11.69485,8.0854216,8.9662552,8.7027082,6.7332292,4.0503125,4.8232632,1,1,0.86902779,9,0,-0.82713443,-0.37365636,0.03032108,2.529671,-0.89590031,-0.27415735,0.22649354,2.6766648,-0.5277065,-0.16182829,0.2577213,2.7942472,4.7257185,3.9118989,3.9118989,4.4422212,4.4424562,-4.6777854,0,5.9073901,7.4862633,0.000567314,14,10.245931,1.0048368,0.000338308,14.409972,6.9632001,3.9958377,12.874991,6.1777787,3.5266848,4.4188247,3,0,1,0,3.1210001,-4.4075499,7.6309681,0,1,11,1,2,5,0,0,0,0.75284111,-0.75284111,0.29353827,0.30519846,94.850967,9.0394926,20.299505,24.790518,24.790518,0,0,18.017035,59.163895,9.4210396,0,5.6825762,0,0,0.88546342,0.34686196,0.021358607,0.11453658,0.65313804,0.093177974,235.58246,92.284546,5.6825762,30.473093,173.771,24.790518,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,266.05554,0,0,0,266.05554,0,5,0,2,0,0,0.16666667,4.4352002,0,35.225109,0,0,3.185575,0,11.412009,86.50061,37.736813,130.06288,7.4338002,0,35.225109,0,14.597584,0,142.677,0,111.62331,30.709999,0.52150291,5.2479277,2.9635813,8.0579262,266.05554,309.62186,15.103616,0,0,0,201.3709,49.581036,15.103616,284.19,615,23,88
S(=O)(=O)([O-])[O-].[N+H2]=C1c2c(cccc2)C2=Nc3c(OC2=C1)cc(N(CC)CC)cc3.[N+H2]=C1c2c(cccc2)C2=Nc3c(OC2=C1)cc(N(CC)CC)cc3,Nile Blue,,5.9299998,3625-57-8,111.38372,0,0,2,4,2,4,24,2,93,0,2,53,36,151.36797,1.6276126,0,0,40,0,0,40,0,6,6,0,1,0.28575435,-2.5951881,-0.55001283,0.61023057,2.4949188,-2.8794611,-0.44785053,0.71549225,2.5390732,-2.2960088,-0.38627228,0.78803706,2.7958493,61.232281,6,0.10344828,24,98,6,58,4,6,0.10344828,68,0,37.862869,30.683821,24.066031,27.37974,25.41408,18.614294,12.613896,16.693733,0,0,0.81589878,53,0,-0.97254592,-0.49875629,0.064079188,2.6339278,-2.1869571,-0.38177842,0.12767418,2.726167,-0.55978757,-0.17477813,0.16658789,2.9264157,15.723677,25.844795,13.220209,5.7248068,5.7248068,-9.8783045,2.2273972,20.421623,20.734739,0,14,14,1,0,42.601665,19.168367,10.363521,32.163284,14.388757,7.7479801,8.7318811,12,4,0,2,6.0100002,-12.00709,20.372108,0,3,42,0,8,6,3,0,0,3.5941005,-3.5941005,0.12067521,0.12655483,356.76889,85.615105,92.249275,0,0,0,48.884083,0,0,0,16.512768,11.365152,0,69.040558,0.80998975,0.14243588,0.11816795,0.19001026,0.85756409,0.071842305,551.14606,96.91848,80.405708,129.28979,583.51733,48.884083,0,0,0,0,0,0,1,0,0,0,1,0,680.43585,0,0,0,680.43585,0,53,1,8,0,0,0.4528302,3.6454,91.592339,107.37037,9.3141327,73.758316,12.7423,44.057915,0,282.29095,0,154.8179,20.52494,96.343376,118.91476,6.2486277,33.716011,11.02699,282.29095,84.785301,142.61819,169.12,0.24820232,6.8579812,2.3250606,10.943435,680.43585,848.80872,75.398201,64.033043,35.484978,35.484978,521.23419,48.318485,110.88318,732.862,45866,88,284
O=C(O)C1=C(O)C(C)=C2C(C)C(C)OC=C2C1=O,Citrinin,,4.1700001,518-75-2,36.225101,0,0,2,2,5,0,0,0,32,4,9,18,11,46.981674,1.4681773,0,0,13,0,0,14,0,0,5,0,0,2.2834349,-2.6378169,-0.49245337,0.5321008,2.6339686,-2.6158547,-0.41819036,0.5485881,2.6715565,-2.3899148,-0.31318244,0.67379105,2.8877225,19.136898,1,0.052631579,0,33,5,19,1,1,0.052631579,28,0,13.610366,10.351223,8.2320509,8.9032593,8.3579483,5.6422505,4.3153839,5.1402993,2,2,0.86864531,8,0,-0.79094708,-0.42912582,0.05053382,2.5977392,-0.87242585,-0.34076244,0.07041423,2.6446581,-0.52307332,-0.2016024,0.17811745,2.850662,5.2604365,9.6069164,4.2225418,1.1885637,1.4586883,-2.5083625,0,5.5021682,6.5272951,-0.99961787,3.5840139,14,1.0034723,12.685331,14.409972,5.1747918,2.2843544,11.232744,3.969902,1.7318256,2.4773829,5,2,1,0,0.75999999,-1.65118,6.3041782,0,1,11,1,2,1,0,0,0,1.2243258,-1.2243258,0.26900557,0.26993269,92.642426,2.2085397,41.184052,0,8.458519,0,14.708499,2.2085397,0,13.566921,13.566921,0,27.133842,2.503756,0.75797904,0.27032465,0.13583887,0.24202093,0.72967535,0.10618207,165.3774,58.97998,29.637598,52.804615,159.20204,23.167019,0.5,1,0,0,0,0,1,0,0,0,1,0,218.18202,0,0,0,218.18202,0,4,0,2,0,0,0.16666667,1.721,0,13.433075,65.19297,50.770454,4.4107962,17.985727,0,19.701038,0,99.978043,6.27916,58.724319,0,55.181248,24.454376,0,19.701038,13.433075,99.978043,83.830002,0.52150291,5.2479277,2.6810181,8.0891495,218.18202,271.84628,2.503756,0,0,0,138.24356,23.167019,56.771439,250.25,526,35,96
O=[N+]([O-])c1ccc(OC(=O)CC)cc1,4-nitrophenyl propionate,,4.96,1956/6/5,26.149137,1,1,0,0,1,0,6,0,23,0,1,14,9,38.983276,1.694925,0,0,9,0,0,9,0,1,4,0,0,2.2397285,-2.3585508,-0.56341028,0.57395554,2.4042497,-2.3392456,-0.48384666,0.65925074,2.4664893,-2.1410601,-0.39900336,0.73077595,2.6281519,13.968863,3,0.21428572,6,23,2,14,2,4,0.2857143,15,0,10.552042,7.5967145,5.5165076,6.2675848,6.630229,4.0831552,2.8820274,3.7483482,0,0,0.88057244,9,0,-0.73374134,-0.43981692,0.032238081,2.1538093,-0.91101587,-0.30745858,0.12571064,2.2647169,-0.50896913,-0.20890781,0.18760051,2.3968546,5.066534,4.823586,4.823586,2.2496486,2.2496486,-2.7323513,0,5.3797083,5.0149736,0,14,14,1,0,12.071428,5.7777777,3.96,8.6067991,4.00069,2.6808767,2.4595096,5,0,1,0,2.2490001,-2.7304001,4.9488316,1,1,6,1,1,3,0,0,0,1.0564275,-1.0564275,0.27277359,0.26122513,61.02544,51.453518,8.458519,0,0,21.408051,0,0,0,0,0,0,50.001724,0,0.62874556,0.2599555,0.2599555,0.37125447,0.74004447,0.11129896,120.93748,50.001724,50.001724,71.409775,142.34552,21.408051,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,192.34724,0,0,0,192.34724,0,5,1,1,0,0,0.64285713,1.9102,10.999887,14.83108,23.862217,50.935009,0,0,0,70.572739,18.868406,41.326191,4.9022398,30.947832,10.999887,50.935009,5.2434282,2.7567475,89.441139,7.7454643,33.326015,72.120003,0.59167278,4.8073549,2.9468689,7.2682939,192.34724,211.34206,13.566921,0,0,0,127.63702,51.143303,13.566921,195.174,338,17,64
Cc1nc2c(nc1)cccc2,2-methylquinoxaline,,3.4000001,7251-61-8,23.374344,1,1,0,0,2,0,10,0,19,0,2,11,9,26.181297,1.3779631,0,0,9,0,0,8,0,2,0,0,0,1.97184,-2.2140377,-0.56245935,0.6129905,2.2072403,-2.1200998,-0.47911671,0.71250373,2.3203647,-1.9484186,-0.40351403,0.78939795,2.4962966,11.385656,0,0,11,20,0,12,1,0,0,9,0,7.6817985,6.2811785,5.3867512,6.2675848,5.3601732,3.5450447,2.6160254,3.6354284,0,0,0.74152422,6,0,-0.73605126,-0.3870582,0.059337519,2.1091018,-0.72274888,-0.29359895,0.13667899,2.238065,-0.47987404,-0.18306927,0.1767856,2.4183702,3.9663038,2.9602742,2.9602742,1.750927,1.7531484,-2.3534844,0,5.2705774,4.4420333,0.005291524,14,9.2741146,1.0354196,0.003162996,7.6388888,3.1640625,1.6,4.9639468,1.9551373,0.94441581,0.88229066,2,0,1,0,1.71243,-0.99747002,4.4803433,0,1,11,1,2,0,0,0,0,0.48766384,-0.48766384,0.23272456,0.50563473,63.233978,49.507103,20.299505,0,0,0,0,0,0,0,0,11.365152,0,0,0.92129707,0.078702912,0.078702912,0.078702912,0.92129707,0,133.04059,11.365152,11.365152,11.365152,133.04059,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.40575,0,0,0,144.40575,0,3,0,2,0,0,0.45454547,1.93822,0,33.57106,0,0,2.7567475,0,0,92.075371,0,33.326015,4.4274998,0,33.57106,0,2.7567475,4.2882738,87.787094,0,33.326015,25.780001,0.71860999,4.5849624,2.2845867,6.6107807,144.40575,183.5584,11.365152,0,0,0,133.04059,0,11.365152,144.177,144,14,56
ClC(=O)Oc1ccccc1,phenyl chloroformate,,4.48,1885-14-9,19.437965,1,1,0,0,1,0,6,0,15,0,1,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,0,2,0,0,2.1712205,-2.1603842,-0.61718339,0.64842176,2.1349521,-2.0348587,-0.48439533,0.78047562,2.3282776,-1.8428813,-0.44307879,0.83364946,2.4516385,8.7600346,1,0.1,6,15,1,10,1,2,0.2,8,0,7.3973413,5.8371415,3.8867514,4.6902347,4.7876935,3.0900028,1.9106836,2.8164966,0,0,0.91094786,6,0,-0.7427215,-0.41048196,0.068120919,1.9122914,-0.87814498,-0.2945523,0.2482729,2.0966763,-0.40292522,-0.20562159,0.2212754,2.2127612,2.3285644,1.7947717,1.7947717,2.888968,2.888968,-2.7961516,0,4.4568558,3.8646214,0,14,14,1,0,8.1000004,4,3.1111112,6.5776882,3.164434,2.4088278,2.081466,2,0,1,0,2.7609999,-2.5522799,3.9721024,1,1,6,1,1,1,0,0,0,0.52058607,-0.52058607,0.69676906,0.5067243,79.042473,0,8.458519,0,0,0,17.019707,29.581947,0,0,0,13.566921,2.503756,0,0.77965206,0.30399957,0.10701419,0.22034794,0.69600046,0.11333375,117.08294,45.652622,16.070677,33.090382,104.5207,17.019707,0.5,1,0,0,0,0,1,0,0,0,1,0,150.17332,0,0,0,150.17332,0,3,1,1,0,0,0.69999999,2.4242001,10.999887,8.0604954,0,0,0,0,0,88.215919,0,68.254288,3.8318999,23.862217,10.999887,0,5.2434282,0,88.215919,8.0604954,39.148643,26.299999,0.72192812,4.321928,2.4245358,6.2958374,150.17332,166.34102,13.566921,0,0,0,117.08294,19.523462,13.566921,156.56799,126,9,44
Oc1ccccc1,Phenol,,3.51,108-95-2,15.362758,1,1,0,0,1,0,6,0,13,1,2,7,6,17.086166,1.3143204,0,0,6,0,0,6,0,0,1,0,0,2.2149367,-2.1594617,-0.64375049,0.7022441,2.1023545,-1.9638819,-0.53807992,0.80591482,2.3253858,-1.8382152,-0.49986199,0.85431087,2.4252946,6.5592418,0,0,6,13,0,7,0,0,0,7,0,5.112884,3.8339648,3.3867514,4.112884,3.3938468,2.1342905,1.9106836,2.8164966,0,0,0.74476486,4,0,-0.76540101,-0.38266411,0.082135752,1.8468803,-0.76169878,-0.26386139,0.16445385,2.0470574,-0.42919412,-0.21605732,0.19305076,2.1463332,0.86933815,3.1178243,1.3253993,1.3624556,1.3623756,-1.2318925,0,3.2519567,2.8335612,-0.002575996,9.5879345,14,1.0180912,0.001537699,5.1428571,2.34375,1.5,3.4588785,1.4524976,0.84567261,0.7177161,1,1,1,0,1.598,-1.02293,2.9049239,0,1,6,1,1,0,0,0,0,0.18995439,-0.18995439,0.68905312,1,79.042473,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0,1,0.1342357,0,0,0.86576432,0,101.06792,13.566921,0,0,87.500992,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,101.06792,0,0,0,101.06792,0,3,0,1,0,0,1,1.3922,25.385227,0,0,0,0,0,0,88.215919,0,5.2434282,2.8106799,0,25.385227,0,5.2434282,0,88.215919,0,0,20.23,0.86312056,3.8073549,1.7608353,5.2548308,101.06792,118.24537,0,0,0,0,87.500992,0,13.566921,94.112999,42,5,30
O=C(C#N)c1ccccc1,benzoyl cyanide,,4.4200001,613-90-1,19.315966,1,1,0,0,2,0,6,0,15,0,2,10,6,22.993719,1.5329145,0,0,8,0,0,5,0,1,1,0,0,2.2942917,-2.1512127,-0.57405806,0.62489974,2.1600487,-2.0593452,-0.47005996,0.72295135,2.2669456,-1.832172,-0.42781967,0.77630979,2.4735324,7.0840349,1,0.1,6,15,1,10,0,2,0.2,7,1,7.3973413,5.2422132,4.3867512,5.3973413,4.842535,2.8384144,2.4106836,3.5580783,0,0,0.76349443,6,0,-0.74709111,-0.42263517,0.069408208,1.9474519,-0.79151011,-0.30663121,0.15083982,2.0526829,-0.40182561,-0.19436623,0.23035821,2.2460797,3.0576444,2.1361909,2.1361909,2.3706014,2.3706014,-2.5569277,0,5.2423167,3.8320191,0,14,14,1,0,8.1000004,4,2.2857144,4.671844,2.1428027,1.151104,1.001084,2,0,1,0,1.1210001,-2.0671599,3.9344234,0,1,6,1,1,2,0,0,0,0.46286041,-0.46286041,0.56770968,0.59491491,81.251015,0,20.299505,0,0,8.458519,0,0,0,0,17.742489,0,13.566921,0,0.84414321,0.22155218,0.096002474,0.15585679,0.77844781,0.059854317,119.29301,31.30941,13.566921,22.02544,110.00904,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,141.31845,0,0,0,141.31845,0,3,0,1,0,0,0.60000002,1.392884,0,5.6876111,0,47.661102,27.047791,0,0,88.215919,0,0,3.63855,23.862217,31.059357,0,19.787321,0,88.215919,5.6876111,0,40.860001,0.72192812,4.321928,2.3375406,6.3134742,141.31845,165.15379,31.30941,0,0,0,81.251015,28.758026,31.30941,131.134,121,11,44
Clc1c2c(c(O)cc1)cccc2,4-chloro-1-naphthol,,5.48,604-44-4,25.249552,0,0,1,1,1,0,10,0,19,1,2,12,11,27.839857,1.4652556,0,0,10,1,0,7,0,0,1,0,0,2.0919256,-2.2054923,-0.62614578,0.67503172,2.178278,-1.9829197,-0.47177061,0.78390306,2.4310074,-1.857631,-0.42951608,0.87019414,2.5360897,8.0724487,0,0,11,20,0,13,1,0,0,9,0,8.552042,7.0452085,5.4641018,6.5520415,5.7876935,4.0285873,3.2380338,4.6329932,0,0,0.84402007,5,0,-0.76177299,-0.39576182,0.073813304,2.1641979,-0.76175082,-0.23014045,0.18124114,2.4012258,-0.42723194,-0.18176073,0.2854875,2.5044618,1.1275131,3.4652948,1.6855342,3.1755912,3.1752989,-3.1406271,0,5.702034,4.8752112,-0.008333776,9.0755234,14,1.0493767,0.004989121,8.5917158,3.3950617,1.5625,6.8085175,2.6276836,1.1869949,1.4908857,1,1,1,0,3.408,-3.6350999,4.9961371,0,1,11,1,2,0,0,0,0,0.27219766,-0.27219766,0.48081702,0.69785517,99.268044,4.5197463,8.458519,0,0,0,0,0,29.581947,0,13.566921,0,0,0,1,0.27767184,0,0,0.72232813,0,155.39519,43.148869,0,0,112.24632,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.39519,0,0,0,155.39519,0,3,0,2,0,0,0,3.1988001,25.385227,0,0,0,0,0,3.5006065,111.00504,0,44.392071,5.0622802,0,25.385227,0,8.7440348,5.1459289,105.85911,0,39.148643,20.23,0.68129086,4.7004399,2.2133,6.8933167,155.39519,203.26767,0,0,0,0,141.82826,0,13.566921,178.618,176,18,62
Fc1ccc(CC(=O)O)cc1,4-fluorophenylacetic acid,,3.48,405-50-5,20.90855,1,1,0,0,2,0,6,0,18,2,4,11,8,29.407166,1.6337314,0,0,8,0,1,7,0,0,2,0,0,2.2054572,-2.2816103,-0.609155,0.58883357,2.336822,-2.3197408,-0.50984389,0.78256428,2.3536317,-2.0224853,-0.42729375,0.76414812,2.5932004,9.8134489,2,0.18181819,6,18,1,11,2,2,0.18181819,11,0,8.2675848,5.7499342,4.5165076,5.2675848,5.1815405,3.1451871,2.5284741,3.4494898,0,0,0.8730371,7,0,-0.73615891,-0.44089279,0.088782273,2.0786316,-0.88940877,-0.32645249,0.19520596,2.1574233,-0.45927101,-0.22406128,0.20073228,2.3456194,2.6390457,5.9152832,3.0579917,1.3302698,1.4417455,-1.668786,0,4.1584773,3.9144831,-0.99467236,4.7288537,14,1.0337601,3.1208329,9.090909,4.1326532,3.2653062,6.3992066,2.7938972,2.1282983,1.6253386,2,1,1,0,1.824,-1.71073,3.9766409,0,1,6,1,1,2,0,0,0,0.62930018,-0.62930018,0.48598722,0.41510692,31.616989,0,24.82934,0,0,0,14.708499,33.825527,0,13.566921,0,11.908636,13.566921,0,0.72098827,0.50594759,0.17688553,0.2790117,0.49405241,0.10212616,103.83878,72.868004,25.475557,40.184055,71.154831,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,144.02283,0,0,0,144.02283,0,4,0,1,0,0,0.63636363,1.45277,0,7.7454643,32.983234,25.385227,3.185575,18.868406,0,70.572739,0,14.960114,3.7739799,23.862217,14.960114,34.506245,3.185575,0,89.441139,7.7454643,0,37.299999,0.68403846,4.4594316,2.5872664,6.5690522,144.02283,168.47394,0,0,0,0,102.1805,14.708499,27.133842,154.14,166,11,50
Clc1ccc(CS)cc1,4-chlorobenzyl-mercaptan,,5.5700002,6258-66-8,22.067551,0,0,1,1,0,0,6,0,16,0,0,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,0,0,1,2.2327912,-2.2927034,-0.64544868,0.70078522,2.2525933,-2.0782239,-0.53807992,0.84085035,2.4877157,-1.9624897,-0.49206004,0.86208695,2.602314,10.352449,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,6.4920421,4.0165076,4.6902347,4.3256984,3.6905506,2.1749206,3.0412414,0,0,0.89672971,6,0,-0.75213391,-0.38493082,0.081249237,1.9918902,-0.55510235,-0.26386139,0.30303332,2.2095008,-0.43649507,-0.094974242,0.33742678,2.3254907,1.5993005,1.6490226,1.2507557,2.7712274,2.7718351,-2.8040659,0,3.2887671,4.168642,-0.001750013,9.7561979,14,1.0129408,0.00104421,7.1111112,3.2396693,2,7.5723743,3.4793642,2.1655598,2.9274497,0,0,1,0,3.1210001,-3.0811901,4.4098353,0,1,6,1,1,1,0,0,0,0.17471962,-0.17471962,0.54298055,0.47072393,31.616989,22.304302,0,0,0,0,0,33.825527,60.966457,0,0,0,0,0,1,0.6374144,0,0,0.3625856,0,148.71327,94.791985,0,0,53.921291,0,0.5,1,0,0,0,0,1,0,0,0,1,0,148.71327,0,0,0,148.71327,0,3,1,1,0,0,0.11111111,3.0362,0,0,0,0,3.185575,0,3.5006065,70.572739,46.107109,56.38221,4.4348001,0,0,0,6.6861815,0,87.806305,0,85.255753,38.799999,0.7642045,4.1699252,2.2501361,5.9860415,148.71327,169.05429,0,0,0,0,117.32877,31.384512,0,158.65199,90,9,40
Fc1c(F)cccc1O,2 3-diflukoropohenol,,3.21,6418-38-8,15.143172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,0,2,4,0,0,1,0,0,2.4796133,-2.1123605,-0.72305465,0.66793901,2.1617637,-1.9894881,-0.49263227,0.91233665,2.3047795,-1.840167,-0.49925703,0.85428637,2.4230676,6.7788281,0,0,6,13,0,9,1,0,0,7,0,6.8533711,4.4351935,3.2320509,3.8533711,4.2152143,2.3455882,1.7440169,2.4831634,0,0,0.96649152,4,0,-0.74892932,-0.46001753,0.068117104,1.8924448,-0.7617411,-0.2442562,0.24881905,2.0387328,-0.42965227,-0.21566021,0.19349906,2.1443756,1.4813371,3.7328949,1.5597857,1.6944175,1.676249,-1.6060429,0,3.5170844,2.9494896,-0.21100101,7.5727921,14,1.6741071,0.14128523,7.1111112,2.7222223,1.4693878,5.0458069,1.8366838,0.94338107,1.0297279,1,1,1,0,1.9,-1.61289,2.9658198,0,1,6,1,1,0,0,0,0,0.5888375,-0.5888375,0.32689053,0.34258494,47.425484,0,0,26.50021,0,0,0,0,0,0,25.475557,11.908636,0,0,0.89301366,0.33585688,0.10698632,0.10698632,0.66414309,0,99.401253,37.384193,11.908636,11.908636,73.925697,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,111.30988,0,0,0,111.30988,0,3,0,1,0,0,0,1.6704,25.385227,0,18.242037,0,0,0,0,52.929554,0,35.163654,2.8022799,0,55.305454,18.242037,5.2434282,0,52.929554,0,0,20.23,0.7642045,4.1699252,1.9031855,6.0367746,111.30988,130.43156,0,0,0,0,97.742966,0,13.566921,130.093,82,11,42
Cc1c(C)ccc2ncccc12,5 6-dimethylquinoline,,5.2399998,20668-30-8,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.0632403,-2.3466918,-0.49522772,0.53924477,2.3003738,-2.1920347,-0.40039358,0.63967443,2.461817,-2.050072,-0.32491264,0.70691627,2.6166139,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7876935,4.0978312,3.6160254,4.8794456,0,0,0.70182788,6,0,-0.76225489,-0.35572639,0.02173603,2.2832859,-0.70641929,-0.24904689,0.11153404,2.4460542,-0.47884151,-0.16983624,0.15471937,2.5978117,2.0901773,2.7602041,2.7602041,3.1164072,3.1412761,-3.0656743,0,5.2783813,5.0199213,0.056913927,14,8.2193327,1.2440724,0.034933899,8.5917158,3.3950617,1.5625,5.8860607,2.23598,0.99733734,1.0967596,1,0,1,0,3.0418,-2.9212601,5.0998945,0,1,11,1,2,0,0,0,0,0.29689404,-0.29689404,0.33286691,0.82133049,108.45092,26.999058,0,0,0,0,0,20.225574,0,0,0,5.6825762,0,0,0.96478283,0.16056302,0.035217166,0.035217166,0.83943695,0,155.67555,25.90815,5.6825762,5.6825762,135.44998,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.16666667,2.85164,0,16.78553,0,0,6.37115,0,0,92.504196,0,66.652031,5.1216998,0,16.78553,0,6.37115,4.7171016,87.787094,0,66.652031,12.89,0.68129086,4.7004399,2.2885394,6.885026,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,178,18,62
OC(C)C,2-Propanol  ,,-0.18000001,67-63-0,11.416344,1,1,0,0,1,0,0,0,12,1,2,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,1,0,0,2.3237901,-2.4962974,-0.15415502,0.22570536,2.4599912,-2.4952579,-0.11985429,0.24396382,2.488915,-2.265475,-0.070924789,0.30224028,2.6853671,8.745656,0,0,0,11,0,3,2,0,0,11,0,3.5773504,3.0245638,2.5773504,2.5773504,1.7320508,1.4128994,1.1547005,1.1547005,0,0,0.73639923,2,0,-0.80525428,-0.20681129,-0.050055735,1.820971,-0.87444329,-0.15509033,-0.027411561,1.8611689,-0.52670074,-0.11120109,0.020484956,2.0173624,1.3467021,2.0882425,1.0325916,0.4135271,0.4135271,-0.14900188,0,0,1.7130842,0,14,14,1,0,4,1.3333334,0,4,1.3333334,0,1.3333334,1,1,1,0,0.39899999,-0.04242,1.7529213,0,1,0,1,0,0,0,0,0,0.22314805,-0.22314805,0.68196791,1,58.816898,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.8321805,0.1678195,0.1678195,0.1678195,0.8321805,0,67.275421,13.566921,13.566921,13.566921,67.275421,0,0.5,1,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,1,0,0,0,0,1,0.38710001,25.385227,0,6.4686494,0,0,0,0,0,0,66.652031,1.73548,0,25.385227,0,6.4686494,0,0,0,66.652031,20.23,0.95443398,2.5849626,1,3.5032582,80.842339,70.657326,0,0,0,0,67.275421,0,13.566921,60.095997,9,0,12
Nc1cc(C)ccc1,3-Methylaniline,,3.0699999,108-44-1,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3050578,-2.3029807,-0.3861756,0.47112089,2.2317076,-2.3331983,-0.27903524,0.58740902,2.3957245,-1.9938148,-0.2664105,0.60583627,2.5526109,9.1788626,0,0,6,17,0,8,1,0,0,11,0,5.9831276,4.8867512,4.309401,4.9831276,3.7876937,2.6100423,2.3213673,3.2103434,0,0,0.70288038,4,0,-0.81288731,-0.31649151,0.034917619,2.0224068,-1.3342646,-0.19152439,0.12042946,2.1853316,-0.47920194,-0.15427199,0.11851957,2.3293228,0.99404824,3.3880811,0.78682572,1.7130425,1.7130425,-1.5710316,0,3.3093531,3.4474874,0,14,14,1,0,6.125,2.52,1.8,4.0319943,1.5429013,1.0328512,0.77762109,1,2,1,0,1.569,-1.57968,3.4705915,1,1,6,1,1,0,0,0,0,0.12540622,-0.12540622,0.55595881,0.8006646,76.833931,6.6995511,0,0,0,0,0,18.017035,0,17.742489,0,0,0,0,1,0.2997621,0,0,0.70023787,0,119.29301,35.759525,0,0,83.533485,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,119.29301,0,0,0,119.29301,0,3,0,1,0,0,0,1.57722,32.897186,0,0,0,3.185575,0,0,70.572739,0,36.082764,3.55914,0,0,0,3.185575,2.7567475,103.46992,0,33.326015,26.02,0.8112781,4,1.892153,5.6637831,119.29301,139.54579,0,0,0,17.742489,101.55052,0,17.742489,107.156,61,7,36
Fc1ccc(C(N)C(=O)O)cc1,4-fluoro-alpha-phenylglycine DL,,3.3800001,7392-73-1,22.675344,1,1,0,0,3,0,6,0,20,3,6,12,8,36.43856,1.8219281,0,0,8,0,1,8,0,1,2,0,0,2.366498,-2.3696275,-0.62405509,0.64665359,2.4030151,-2.5492246,-0.50967878,0.79079801,2.404021,-2.0990379,-0.46310017,0.80841351,2.6613545,10.246656,2,0.16666667,6,20,1,12,2,2,0.16666667,13,0,9.1378279,6.1975279,4.3867512,5.1378284,5.6090608,3.3487639,2.3987174,3.2996597,1,1,0.90334398,7,0,-0.80485249,-0.43317434,0.078090303,2.1574008,-1.3372464,-0.31604496,0.21931912,2.2204587,-0.47603095,-0.22570591,0.18826258,2.4217374,4.4942079,7.2733703,2.5163293,-1.6496421,0.73873228,-1.3495046,0,4.1585855,4.2464285,-0.005690604,9.2416067,12.005922,1.0368662,5.544682,10.083333,4.296875,2.7777777,7.3345222,3.0246251,1.905133,1.8486816,3,3,1,0,-1.4577301,-1.34062,4.2735643,0,1,6,1,1,2,0,0,0,0.72859591,-0.72859591,0.44293997,0.3563689,33.825527,0,9.0208454,0,6.6995511,0,14.708499,31.616989,0,31.30941,0,11.908636,13.566921,0,0.69288146,0.57909113,0.1668817,0.30711856,0.42090887,0.14023685,105.77277,88.401955,25.475557,46.883606,64.254425,21.408051,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,152.65639,0,0,0,152.65639,0,4,0,1,0,0,0.66666669,1.0056,32.897186,7.7454643,32.983234,25.385227,3.185575,0,0,70.572739,3.9819686,14.960114,4.1075201,23.862217,14.960114,34.506245,7.1675434,32.897186,70.572739,7.7454643,0,63.32,0.65002245,4.5849624,2.5823689,6.8466625,152.65639,178.32741,0,0,0,0,93.071548,14.708499,44.876331,169.155,202,15,56
O=C(O)c1ccc(NC)cc1,4-methylaminobenzoic acid,,3.25,10541-83-0,22.785137,1,1,0,0,2,0,6,0,20,3,5,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2813592,-2.3516083,-0.62438709,0.67643064,2.2522521,-2.3921721,-0.52361202,0.75687867,2.3543878,-2.0198438,-0.46385744,0.81976336,2.584517,11.456863,2,0.18181819,6,20,1,11,1,2,0.18181819,13,0,8.2675848,6.1648631,4.809401,5.5604777,5.236382,3.2490981,2.0713673,2.9663265,0,0,0.81296527,7,0,-0.83124125,-0.4536829,0.12620232,2.0925422,-0.98134071,-0.32517186,0.19314528,2.2064331,-0.47155318,-0.22957754,0.23444974,2.3936124,3.3014791,6.5544753,2.4129097,0.75880855,1.0479814,-1.5048046,0,4.4764929,4.2489491,-0.98527652,5.1744523,14,1.0797428,2.5148084,9.090909,4.1326532,2.5,6.1692924,2.6813617,1.557312,1.5038276,3,2,1,0,1.23,-1.15074,4.2440562,1,1,6,1,1,2,0,0,0,0.59221685,-0.59221685,0.54751295,0.43330601,63.233978,8.9080906,33.89946,0,0,0,14.708499,0,0,13.566921,5.6825762,0,13.566921,0,0.81587499,0.21369523,0.08834561,0.18412499,0.78630477,0.095779382,125.29103,32.816418,13.566921,28.275419,120.75003,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.56645,0,0,0,153.56645,0,4,0,1,0,0,0.72727275,1.4265,0,25.756214,0,25.385227,27.047791,32.897186,0,70.572739,0,2.7567475,4.2947998,23.862217,0,25.385227,3.185575,20.767498,70.572739,7.7454643,32.897186,49.330002,0.68403846,4.4594316,2.5410447,6.5738969,153.56645,174.7836,0,0,0,5.6825762,106.04153,14.708499,32.816418,151.16499,162,13,50
O=[N+]([O-])c1c2nc(C)ccc2ccc1,8-nitroquinaldine,,3.52,881-07-2,26.738344,1,1,0,0,1,0,10,0,22,0,1,14,11,36.888214,1.6767371,0,0,10,0,0,8,0,2,2,0,0,2.0720024,-2.2339156,-0.57911795,0.63304287,2.2609084,-2.1227973,-0.48349223,0.7252903,2.3925567,-1.9638232,-0.43473276,0.78368181,2.5421362,11.321656,1,0.06666667,11,23,1,15,1,1,0.06666667,11,0,10.129392,7.5976753,5.8867512,6.8449349,6.6815405,4.1906695,3.1547005,4.3770099,0,0,0.83183396,6,0,-0.74100423,-0.418273,0.068139203,2.2565386,-0.80933768,-0.24946506,0.14526393,2.3907325,-0.49128857,-0.19807547,0.17954229,2.5400763,4.7998343,3.3968771,3.3968771,2.5869653,2.5898101,-3.1984262,0,6.4718375,5.248076,0.006682817,14,9.1721287,1.0409455,0.003997432,10.515555,4.2448978,2.1728394,7.0165081,2.733803,1.3615944,1.3701252,4,0,1,0,2.3,-3.07704,5.2075758,1,1,11,1,2,1,0,0,0,0.75998086,-0.75998086,0.40160722,0.33982033,65.44252,55.94453,6.6995511,0,0,0,6.6995511,0,0,0,0,5.6825762,33.931049,0,0.73444247,0.22714263,0.22714263,0.26555756,0.77285737,0.038414907,128.08659,39.613625,39.613625,46.313175,134.78615,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,174.39978,0,0,0,174.39978,0,3,1,2,0,0,0.21428572,2.4514201,0,23.871145,0,50.935009,2.7567475,0,0,92.933022,0,36.082764,5.3134398,7.0856161,16.78553,50.935009,2.7567475,7.4738488,88.215919,0,33.326015,58.709999,0.61744827,4.9068904,2.4726655,7.3393826,174.39978,216.536,5.6825762,0,0,0,134.78615,33.931049,5.6825762,188.18599,278,21,72
ClCCCC#N,4-Cholorobutyronitrile,,2.21,628-20-6,14.320758,1,1,0,0,1,0,0,0,12,0,1,6,4,19.509775,1.6258146,0,0,4,1,0,6,0,1,0,0,0,2.3766429,-2.4447565,-0.22396195,0.16475503,2.4652815,-2.3821454,-0.056621831,0.48332474,2.5477867,-2.2203567,-0.008016069,0.50645781,2.6964202,7.6392422,2,0.40000001,0,11,0,5,4,3,0.60000002,10,1,4.8284273,4.2024274,2.6213202,2.8284271,2.9142137,2.3789439,1.3535534,1.5,0,0,0.87948775,5,0,-0.74167949,-0.29936647,-0.046806321,1.831997,-0.75826842,-0.13399577,0.20414057,1.9374384,-0.51267415,-0.09568163,0.24823278,2.0579891,2.2067568,2.7466316,2.7466316,1.1419729,1.1419729,-1.1560067,0,1.0982983,2.531738,0,14,14,1,0,6,5,5.3333335,5.9183717,4.91606,5.2268534,4.8491783,1,0,1,0,0.86199999,-0.81687999,2.7632883,1,1,0,1,0,3,0,0,0,0.3095409,-0.3095409,0.34473529,0.63275123,15.808495,38.419209,15.808495,0,0,0,0,0,0,29.581947,17.742489,0,0,0,1,0.40323943,0,0,0.59676057,0,117.36063,47.324436,0,0,70.036194,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,117.36063,0,0,0,117.36063,0,3,1,0,0,0,1,1.528984,0,0,0,66.844536,0,0,0,0,37.736813,39.148643,2.5567,0,31.059357,0,16.601746,0,37.736813,19.183437,39.148643,23.790001,0.85240519,3.321928,2.1492555,4.7043028,117.36063,110.86453,17.742489,0,0,0,79.318634,20.299505,17.742489,103.55199,35,3,18
Fc1ccc(C=C)cc1,4-fluorostyrene,,4.29,405-99-2,19.30455,1,1,0,0,0,0,6,0,16,0,0,9,9,20.348516,1.2717823,0,0,8,0,1,7,0,0,0,0,0,2.239764,-2.1778436,-0.64121574,0.7045272,2.1450143,-2.0108109,-0.53807992,0.80591482,2.3129427,-1.8511282,-0.49986199,0.85431087,2.475795,8.8554487,1,0.11111111,6,16,1,9,1,1,0.11111111,9,0,6.6902347,4.9718227,4.5938582,5.6902347,4.3256984,2.7072728,2.5182905,3.7483482,0,0,0.74579644,6,0,-0.75311828,-0.40150169,0.083418794,1.9644307,-0.59065455,-0.26386139,0.23698485,2.1279972,-0.4038969,-0.21605732,0.19305076,2.2706029,0.39943334,2.2604492,2.2604492,2.5438085,2.5438085,-2.2141516,0,4.1030602,3.5468478,0,14,14,1,0,7.1111112,3.2396693,2,4.6457195,1.9861634,1.151228,1.0252398,0,0,1,0,2.8929999,-2.7765501,3.6554728,0,1,6,1,1,1,0,0,0,0.20417184,-0.20417184,0.68640119,1,110.65946,0,9.0208454,0,0,0,0,0,0,0,0,11.908636,0,0,0.90950125,0.090498753,0.090498753,0.090498753,0.90950125,0,119.68031,11.908636,11.908636,11.908636,119.68031,0,0.5,1,0,0,0,0,1,0,0,0,1,0,131.58894,0,0,0,131.58894,0,3,0,1,0,0,0,2.4686999,0,0,9.1210184,0,3.185575,0,0,70.572739,17.643185,47.060905,3.6491001,0,14.960114,9.1210184,3.185575,0,70.572739,17.643185,32.100792,0,0.7642045,4.1699252,2.2501361,5.9860415,131.58894,154.31288,0,0,0,0,131.58894,0,0,122.142,90,9,40
O=C(O)CCC1C2C(CCC1)CCCC2,3-decalin-l-yl-propanoic acid,,5.4000001,3243-42-3,39.153446,0,0,1,2,2,0,0,0,37,2,4,15,12,44.536564,1.2036909,0,0,13,0,0,22,0,0,2,0,0,1.8592079,-2.9246421,-0.51586407,0.46318483,2.8619733,-2.8086653,-0.47511697,0.54888767,2.9831011,-2.6682456,-0.31691414,0.58386374,3.1191862,25.008554,3,0.1875,0,38,1,16,3,3,0.1875,37,0,10.673362,9.4514742,8.5960121,8.6733618,7.2708569,6.4891925,6.0614614,6.1161566,3,3,0.76163095,8,0,-0.79749537,-0.41205931,0.06157222,2.8987608,-0.87265736,-0.30506414,0.10290994,3.0113237,-0.53462118,-0.23640232,0.17066847,3.1183236,2.2700853,5.2649646,2.4559689,3.9897957,4.0716395,-3.8292091,0,0.95450592,6.0557094,-0.99047834,4.9828672,14,1.0552648,2.774662,11.484375,5.3650794,2.9822485,10.777512,5.0105963,2.77425,3.6001174,2,1,1,0,3.576,-4.7436299,6.0944657,0,1,11,1,2,5,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,133.09358,15.808495,0,0,0,0,14.708499,15.808495,0,13.566921,0,0,13.566921,0,0.85176277,0.14225236,0.071126178,0.14823721,0.85774767,0.077111036,162.46899,27.133842,13.566921,28.275419,163.61057,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,190.74442,0,0,0,190.74442,0,4,0,2,0,0,0,3.4577,0,7.7454643,23.862217,25.385227,13.232388,0,0,0,169.81564,0,5.9658799,23.862217,0,38.617615,0,0,169.81564,7.7454643,0,37.299999,0.59002918,5,2.8127816,7.5050697,190.74442,247.02383,0,0,0,0,148.90207,14.708499,27.133842,210.317,372,20,74
O=[N+]([O-])c1cc(O)c(O)cc1,4-nitrocatechol,,4.29,3316/9/4,18.201965,1,1,0,0,2,0,6,0,16,2,4,11,7,28.880585,1.8050365,0,0,6,0,0,5,0,1,4,0,0,2.4406667,-2.1431384,-0.74750376,0.80892748,2.2342703,-2.0086627,-0.68650675,0.81891847,2.4278321,-1.8851949,-0.58911651,0.96082276,2.4761209,6.7220349,1,0.090909094,6,16,1,11,0,1,0.090909094,9,0,8.4307213,5.3901882,3.2320509,3.8533711,5.1090608,2.7740026,1.7380339,2.4663265,0,0,0.98613614,6,0,-0.7572332,-0.44808507,0.19166911,2.0281942,-0.80926389,-0.30433658,0.16739149,2.2001305,-0.4914248,-0.24851245,0.29493171,2.2690766,4.5239086,6.3283153,2.17083,0.92538244,0.8670609,-1.3980292,0,4.6218696,3.7198918,-0.37665644,7.2189431,14,2.2854254,0.28173035,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,5,2,1,0,1.26,-1.45121,3.5328999,1,1,6,1,1,1,0,0,0,0.89192754,-0.89192754,0.32541135,0.28959408,15.808495,19.836529,15.808495,16.917038,0,6.6995511,0,0,0,0,27.133842,0,33.931049,0,0.70154184,0.44856128,0.2492456,0.29845816,0.55143869,0.049212556,95.504402,61.064888,33.931049,40.6306,75.070107,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,136.13499,0,0,0,136.13499,0,3,1,1,0,0,0,1.006,50.770454,7.0856161,0,50.935009,0,0,0,52.929554,0,13.243604,3.6426001,7.0856161,50.770454,50.935009,10.486856,2.7567475,52.929554,0,0,86.279999,0.68403846,4.4594316,2.3710012,6.6055841,136.13499,152.17879,0,0,0,0,75.070107,33.931049,27.133842,155.10899,152,14,52
O=C(O)c1ccc(O)cc1,4-hydroxy benzoic acid,,4.0700002,99-96-7,18.726757,1,1,0,0,3,0,6,0,16,3,6,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.3101141,-2.1704814,-0.64125836,0.70453465,2.1825616,-2.103312,-0.53807992,0.80591482,2.3302937,-1.8619499,-0.49986199,0.85431087,2.4863067,7.517242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.6983771,2.7227049,2.0713673,2.9663265,0,0,0.8750453,6,0,-0.76520085,-0.49077448,0.15806064,1.9810377,-0.85407144,-0.3547875,0.16445385,2.1131144,-0.4296844,-0.23703328,0.25962123,2.2674515,3.1222901,6.7117357,1.9519131,0.58162862,0.85147381,-1.2127537,0,4.4138756,3.6343219,-0.99062496,5.2714386,14,1.1828648,2.3891377,8.1000004,3.4082839,2.2857144,5.5951948,2.2441437,1.4463648,1.2556422,3,2,1,0,1.275,-0.99233001,3.5707798,0,1,6,1,1,1,0,0,0,0.59085327,-0.59085327,0.54877788,0.434306,63.233978,2.2085397,8.458519,0,0,0,14.708499,0,0,13.566921,13.566921,0,13.566921,0,0.78133667,0.31475267,0.10491756,0.21866332,0.6852473,0.11374577,101.03488,40.700764,13.566921,28.275419,88.609535,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,129.3103,0,0,0,129.3103,0,3,0,1,0,0,0.69999999,1.0904,25.385227,7.7454643,0,25.385227,27.047791,0,0,70.572739,0,5.2434282,3.5066099,23.862217,25.385227,25.385227,8.4290028,0,70.572739,7.7454643,0,57.529999,0.72192812,4.321928,2.3442218,6.3056221,129.3103,150.9339,0,0,0,0,73.901039,14.708499,40.700764,138.12199,120,11,46
S=C(Nc1ccccc1)N,N-phenylthiourea,,4.3099999,103-85-5,22.754345,1,1,0,0,1,0,6,0,18,2,3,10,6,29.407166,1.6337314,0,0,7,0,0,8,0,2,0,0,1,2.1712205,-2.2987535,-0.56253225,0.62919271,2.1646633,-2.5322509,-0.45774022,0.81331545,2.3280268,-1.9037235,-0.42575154,0.89642483,2.5585587,9.8856564,1,0.1,6,18,1,10,0,2,0.2,11,0,7.3973413,6.1888466,3.8867514,4.6902347,4.7876935,3.3117311,1.9106836,2.8164966,0,0,0.83615941,6,0,-0.83320302,-0.37299341,0.10157731,1.9880739,-1.3704867,-0.3023006,0.21236457,2.1413429,-0.42535129,-0.19081055,0.27240035,2.3365507,2.6821852,6.0836082,0.98907661,1.3966652,1.3966652,-1.9187051,0,4.5169034,4.4229503,0,14,14,1,0,8.1000004,4,3.1111112,5.97051,2.8355625,2.1354237,1.6929754,2,3,1,0,1.125,-2.5692501,4.4571948,0,1,6,1,1,1,0,0,0,0.26709297,-0.26709297,0.4645043,0.6234737,79.042473,19.866175,31.384512,0,0,0,0,0,0,17.742489,5.6825762,0,0,0,1,0.15238965,0,0,0.84761035,0,153.71823,23.425066,0,0,130.29317,0,0.5,1,0,0,0,0,1,0,0,0,1,0,153.71823,0,0,0,153.71823,0,3,0,1,0,0,0.89999998,1.3421,32.897186,18.295273,0,0,0,0,0,88.215919,0,47.948776,4.6851101,0,0,0,0,53.664684,88.215919,0.28452146,45.192028,70.139999,0.72192812,4.321928,2.4245358,6.2958374,153.71823,172.40373,31.384512,0,0,23.425066,85.742027,13.166624,54.809578,152.22099,126,9,44
Cc1nc2c(C)cccc2cc1,2 8-dimethylquinoline,,4.0500002,1463-17-8,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.038645,-2.2940872,-0.50046343,0.53017163,2.2607386,-2.154506,-0.40373945,0.62108284,2.4164512,-1.9983952,-0.32775384,0.70364565,2.5764799,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7708569,4.1019139,3.6547005,4.9543605,0,0,0.70182788,6,0,-0.74777615,-0.35906363,0.013264051,2.257376,-0.71444577,-0.24144889,0.095371492,2.4162052,-0.48106202,-0.16936195,0.14959922,2.5722716,2.1223667,2.8427846,2.8427846,2.4073462,2.6012261,-2.8553896,0,5.2783732,5.0199203,0.36977488,14,7.2315583,1.9325411,0.27523625,8.5917158,3.3950617,1.7013233,5.8860607,2.23598,1.0859476,1.0967596,1,0,1,0,3.0048001,-2.4472799,5.0955563,0,1,11,1,2,0,0,0,0,0.25719437,-0.25719437,0.29896632,0.97193694,79.042473,42.807552,0,0,0,0,0,33.825527,0,0,0,5.6825762,0,0,0.96478283,0.24484731,0.035217166,0.035217166,0.7551527,0,155.67555,39.508106,5.6825762,5.6825762,121.85002,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.25,2.85164,0,16.78553,0,0,5.9423227,0,0,92.933022,0,66.652031,5.1216998,0,16.78553,0,5.9423227,4.7171016,88.215919,0,66.652031,12.89,0.68129086,4.7004399,2.3138676,6.8807383,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,180,17,62
N#CCc1ccc(CC#N)cc1,1 4-phenylenediacetonitrile,,6.1799998,622-75-3,25.134344,1,0,0,1,2,0,6,0,20,0,2,12,8,27.21928,1.3609641,0,0,10,0,0,8,0,2,0,0,0,2.1420057,-2.3028259,-0.55624264,0.42902711,2.3059611,-2.2245276,-0.44790107,0.5062483,2.3929689,-2.0216849,-0.24500915,0.71775013,2.5897324,10.065656,2,0.16666667,6,20,0,12,2,4,0.33333334,12,2,8.8115549,6.618042,5.7236147,6.8115549,5.8637033,3.6827943,3.2355807,4.4494896,0,0,0.72262067,9,0,-0.75012034,-0.44294852,0.098653674,2.1360025,-0.70529467,-0.34198296,0.18189177,2.2469466,-0.46506652,-0.18320437,0.274461,2.420789,3.6778162,4.2984056,4.2984056,1.9384651,1.9384651,-2.4532473,0,5.2615538,4.7253771,0,14,14,1,0,10.083333,5.6122451,3.515625,6.1095166,3.2234061,1.9348921,1.641121,2,0,1,0,1.402,-2.2096801,4.8887134,0,1,6,1,1,4,0,0,0,0.41923732,-0.41923732,0.31401768,0.46635437,0,40.59901,31.616989,0,0,0,0,67.651054,0,0,35.484978,0,0,0,1,0.58816558,0,0,0.41183439,0,175.35204,103.13604,0,0,72.216003,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.35204,0,0,0,175.35204,0,5,0,1,0,0,0.33333334,1.8187079,0,0,0,95.322205,6.37115,37.736813,0,70.572739,0,0,4.5075998,0,62.118713,0,39.574642,0,108.30955,0,0,47.580002,0.65002245,4.5849624,2.8314564,6.8046589,175.35204,204.98169,35.484978,0,0,0,99.268044,40.59901,35.484978,156.188,224,13,52
Oc1cc2c(oc3c2cccc3)cc1,2-hydroxydibenzofuran,,5.4299998,86-77-1,28.058344,0,0,1,1,1,0,13,0,22,1,2,14,10,29.087946,1.3221793,0,0,12,0,0,8,0,0,2,0,0,1.774088,-2.1266222,-0.69051784,0.66961342,2.2034297,-1.9307303,-0.52172494,0.7880798,2.4306703,-1.801935,-0.4895888,0.8496241,2.547796,10.661656,0,0,15,24,0,16,0,0,0,9,0,9.5436058,7.396914,6.5414519,7.8364987,6.8433366,4.4472394,3.8153841,5.4494896,0,0,0.78600395,7,0,-0.82831132,-0.45536032,0.065470114,2.2843163,-0.76165664,-0.27063555,0.15995203,2.4997456,-0.42930093,-0.2262287,0.20817666,2.6124086,1.4596595,4.2459841,2.4652951,2.7604101,2.7605259,-3.1144767,0,6.9595838,5.3886452,-0.001949564,9.7092152,14,1.0142133,0.001163396,9.2421875,3.5387523,1.546875,6.3596392,2.3570638,1.0047847,1.0707197,2,1,1,0,3.3369999,-4.31494,5.4136987,1,1,15,1,3,0,0,0,0,0.64344662,-0.64344662,0.2260156,0.70479023,115.07654,0,25.375559,0,0,0,0,0,0,0,13.566921,0,0,2.503756,0.9840039,0.10267309,0.015996113,0.015996113,0.89732689,0,154.01903,16.070677,2.503756,2.503756,140.4521,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.52278,0,0,0,156.52278,0,4,0,3,0,0,0,3.2916,25.385227,0,0,0,0,9.5073462,0,138.32063,0,5.2434282,5.5384798,9.5073462,25.385227,0,5.2434282,14.81835,123.50229,0,0,33.369999,0.64206427,5,2.5109499,7.3258843,156.52278,224.08284,0,0,0,0,123.53506,19.420795,13.566921,184.194,272,21,78
Nc1c(C)cccc1C,2 6-dimethylaniline,,3.48,87-62-7,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4796133,-2.3645163,-0.30542073,0.39632821,2.297313,-2.367394,-0.17709702,0.51029879,2.4578679,-2.0528362,-0.17001985,0.53287917,2.6183879,11.365277,0,0,6,20,0,9,1,0,0,14,0,6.8533711,5.809401,5.2320509,5.8533711,4.2152143,3.032692,2.7440169,3.6378639,0,0,0.69648081,4,0,-0.81112725,-0.29809085,0.008102981,2.1508625,-1.3346114,-0.16663024,0.11168037,2.3065331,-0.4846575,-0.12921247,0.092252254,2.4525442,1.000929,3.6150651,1.0070655,1.6709266,1.6709266,-1.69797,0,3.3093605,3.9018741,0,14,14,1,0,7.1111112,2.7222223,1.4693878,4.9395695,1.7919974,0.91730928,0.98352176,1,2,1,0,1.826,-1.4267,3.91839,1,1,6,1,1,0,0,0,0,0.12631457,-0.12631457,0.49150348,0.80002278,58.816898,6.6995511,0,0,0,0,0,51.842564,0,17.742489,0,0,0,0,1,0.51505756,0,0,0.48494244,0,135.1015,69.585052,0,0,65.516449,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.88564,32.897186,0,0,0,6.37115,0,0,52.929554,0,69.408775,4.0328398,0,0,0,6.37115,2.7567475,85.826744,0,66.652031,26.02,0.7642045,4.1699252,1.9031855,6.0367746,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,82,11,42
Ic1ccc(F)cc1,1-fluoro-4-iodobenzene,,4.5799999,352-34-1,19.134172,1,1,0,0,0,0,6,0,12,0,0,8,8,19.509775,1.6258146,0,0,6,0,1,4,1,0,0,0,0,2.2646422,-2.1097212,-0.66487044,0.66816568,2.1085937,-1.9741389,-0.44780171,0.89845455,2.2637572,-1.7969073,-0.43962392,0.99640393,2.4922369,9.1658278,0,0,6,12,0,8,1,0,0,6,0,5.9831276,6.2228284,3.309401,3.9831276,3.7876937,3.2780809,1.8213673,2.6329932,0,0,1.4267319,5,0,-0.71684301,-0.40322649,0.046710949,1.827437,-0.59531343,-0.22607157,0.34345761,2.0032842,-0.40442213,-0.19189739,0.35167357,2.2174921,0.6273914,1.4992411,1.4992411,2.9622595,2.9622595,-2.9290931,0,3.4197867,3.8326445,0,14,14,1,0,6.125,2.52,1.8,6.695241,2.7933023,2.0195343,2.3377292,0,0,1,0,3.2490001,-2.67138,4.1044965,0,1,6,1,1,0,0,0,0,0.24669276,-0.24669276,0.56819898,0.82763469,66.274071,0,9.0208454,0,0,0,0,46.990013,0,0,0,11.908636,0,0,0.9112578,0.43890813,0.088742226,0.088742226,0.56109184,0,122.28493,58.898651,11.908636,11.908636,75.294914,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.19357,0,0,0,134.19357,0,3,0,1,0,0,1,2.4303,0,0,10.780661,0,0,0,0,70.572739,0,71.742119,3.9117,0,14.960114,10.780661,0,0,70.572739,0,56.782009,0,0.8112781,4,1.9905418,5.649457,134.19357,152.77431,0,0,0,0,134.19357,0,0,222,62,7,36
Clc1c(O)c(Cl)cc(C(=O)OCCC)c1,3 5-dichloro-4-hydroxybenzoic acid propyl ester,,5.0500002,101003-80-9,31.03393,0,0,1,1,2,0,6,0,25,1,3,15,11,42.902954,1.7161182,0,0,10,2,0,10,0,0,3,0,0,2.4445207,-2.4916344,-0.67380142,0.67625982,2.4688156,-2.4554121,-0.33550924,0.92052907,2.5386183,-2.2616487,-0.32925081,1.0203836,2.6999321,14.64607,3,0.2,6,25,1,15,3,4,0.26666668,18,0,11.422285,9.6004114,6.0689139,6.7151785,7.0577493,5.1662312,3.1118073,3.8401,0,0,0.96410906,9,0,-0.77265471,-0.40640402,0.040978063,2.1869895,-0.83157337,-0.18521972,0.27598622,2.3189468,-0.52349788,-0.12323353,0.3420881,2.4603078,3.7532463,5.0338182,3.0207016,3.239737,3.3512516,-3.5539577,0,4.8244905,5.8618636,-0.92152697,5.9302125,14,1.3166039,1.5172606,13.066667,5.915,3.5,12.611464,5.693645,3.3616629,4.7870131,3,1,1,0,3.7479999,-3.40222,5.9796147,0,1,6,1,1,3,0,0,0,0.90550071,-0.90550071,0.32666284,0.32914874,76.833931,11.248033,0,30.516994,0,14.708499,0,0,59.163895,0,13.566921,0,16.070677,0,0.86142308,0.39981049,0.072354928,0.13857692,0.60018951,0.066222005,191.32977,88.801491,16.070677,30.779177,133.30746,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,222.10895,0,0,0,222.10895,0,5,0,1,0,0,0.26666668,3.2658,25.385227,7.7454643,10.999887,20.926258,27.047791,0,7.0012131,35.286369,18.868406,116.86673,5.8700299,34.862103,25.385227,0,15.430216,0,54.154774,28.671722,111.62331,46.529999,0.56650949,4.9068904,2.8911464,7.4995351,222.10895,247.91075,13.566921,0,0,0,177.76285,17.212255,27.133842,249.09299,384,21,70
OCc1ccc(O)cc1,4-hydroxy benzylalacohol,,4.3800001,623-05-2,19.258345,1,1,0,0,2,0,6,0,17,2,4,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.2327912,-2.2990494,-0.72016758,0.76464331,2.2642083,-2.1661363,-0.6877144,0.74183261,2.4269738,-2.0213661,-0.57852012,0.88409168,2.5478599,8.745656,1,0.11111111,6,17,0,9,2,1,0.11111111,11,0,6.6902347,4.9109349,4.0165076,4.6902347,4.3256984,2.7147551,2.1749206,3.0412414,0,0,0.806898,6,0,-0.78944671,-0.43018687,0.17262392,2.0235782,-0.77983266,-0.32852829,0.11030602,2.1926098,-0.49492973,-0.25424474,0.24792923,2.3063042,2.1726065,5.0067782,1.9942989,0.98867977,0.98821485,-1.0354174,0,3.2522249,3.46808,-0.00327943,9.4827747,14,1.0222772,0.001958293,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,2,2,1,0,1.076,-0.79395002,3.5145073,0,1,6,1,1,1,0,0,0,0.40512672,-0.40512672,0.51489139,0.53112292,65.44252,0,8.458519,0,22.058474,0,0,0,0,0,13.566921,13.566921,0,0,0.71058232,0.22043304,0.11021652,0.28941771,0.77956694,0.17920119,87.467957,27.133842,13.566921,35.625397,95.959511,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,0,1,0,0,1,1.1509,50.770454,0,0,0,3.185575,0,0,70.572739,0,26.169687,3.42346,0,50.770454,0,8.4290028,0,91.498993,0,0,40.459999,0.7642045,4.1699252,2.2501361,5.9860415,123.09335,143.85336,0,0,0,0,95.959511,0,27.133842,124.139,90,9,40
Nc1c(N)cc2c(c1)cccc2,2 3-diaminonaphthalene,,4.0999999,771-97-1,26.46793,1,1,0,0,0,0,10,0,22,2,2,12,10,29.668934,1.3485879,0,0,10,0,0,10,0,2,0,0,0,2.0104208,-2.2856174,-0.52715969,0.59227008,2.2037196,-2.3977685,-0.42568454,0.69200706,2.4141381,-1.9115677,-0.39997169,0.72681981,2.579535,9.6120701,0,0,11,23,0,13,0,0,0,12,0,8.552042,6.6188021,5.4641018,6.5520415,5.7708569,3.809401,3.2320509,4.6161566,0,0,0.75194693,6,0,-0.81142861,-0.38089296,0.061072741,2.231324,-1.3352249,-0.21918359,0.17388499,2.4284348,-0.4083899,-0.18205298,0.17389612,2.5760186,1.9470627,6.3325653,0.81422031,1.566815,1.566815,-2.0759568,0,5.7724967,4.9638114,0,14,14,1,0,8.5917158,3.3950617,1.7013233,5.3706241,2.019033,0.97237706,0.90362221,2,4,1,0,1.8559999,-2.70452,4.896771,1,1,11,1,2,0,0,0,0,0.19860958,-0.19860958,0.41802841,0.5,99.268044,13.399102,0,0,0,0,0,0,35.484978,0,0,0,0,0,1,0.23951717,0,0,0.76048285,0,148.15213,35.484978,0,0,112.66715,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,148.15213,0,0,0,148.15213,0,4,0,2,0,0,0,2.0042,65.794373,0,0,0,0,0,0,111.00504,0,5.513495,5.2772799,0,0,0,0,10.659424,171.65349,0,0,52.040001,0.68129086,4.7004399,2.3568139,6.8731217,148.15213,196.9873,0,0,0,35.484978,112.66715,0,35.484978,158.20399,182,17,62
Clc1cc(O)ccc1,3-chlorophenol,,3.8,108-43-0,16.875965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,1,0,0,2.3050578,-2.1462014,-0.6626575,0.69022113,2.1164644,-1.9442743,-0.49513111,0.92974484,2.3561196,-1.8248305,-0.46200967,0.98594207,2.4436259,5.886035,0,0,6,13,0,8,1,0,0,7,0,5.9831276,4.8905082,3.309401,3.9831276,3.7876937,2.6119206,1.8213673,2.6329932,0,0,0.90059102,4,0,-0.76356673,-0.40047807,0.074918889,1.857766,-0.7616601,-0.24305961,0.19491819,2.0867491,-0.42913646,-0.1997602,0.3986997,2.1703749,1.1306179,2.8705389,1.0968995,2.0635822,2.0671911,-1.910892,0,3.4724519,3.2677927,-0.054797642,8.236763,14,1.2366502,0.0335976,6.125,2.52,1.8,5.345221,2.1506782,1.5063654,1.4369814,1,1,1,0,2.227,-1.75722,3.3806264,0,1,6,1,1,0,0,0,0,0.27210322,-0.27210322,0.48411846,0.6979937,63.233978,4.5197463,8.458519,0,0,0,0,0,29.581947,0,13.566921,0,0,0,1,0.36149853,0,0,0.63850147,0,119.36111,43.148869,0,0,76.212242,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,119.36111,0,0,0,119.36111,0,3,0,1,0,0,1,2.0455999,25.385227,0,0,0,0,0,3.5006065,70.572739,0,44.392071,3.3116801,0,25.385227,0,8.7440348,0,70.572739,0,39.148643,20.23,0.8112781,4,1.892153,5.6637831,119.36111,137.15216,0,0,0,0,105.79419,0,13.566921,128.558,61,7,36
Clc1c(Cl)cccc1,1 2-Dichlorobenzene,,4.4299998,95-50-1,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.3570278,-2.1183028,-0.66620201,0.67871529,2.100204,-1.9100708,-0.45943233,0.95718324,2.3374765,-1.7871422,-0.4325445,0.97216678,2.4437144,5.2128282,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.577188,3.309401,3.9831276,3.8045304,2.9612436,1.8273503,2.6498299,0,0,0.95968264,4,0,-0.73684907,-0.40251675,0.0664308,1.8202971,-0.5400762,-0.21528791,0.37807593,2.0627494,-0.39814687,-0.17419454,0.3730143,2.1567404,0.51218694,0.79695737,0.79695737,3.2578387,3.2578387,-2.8959181,0,3.4930284,3.4950843,0,14,14,1,0,6.125,2.52,1.4876033,6.4624743,2.6814394,1.5946021,2.1660917,0,0,1,0,3.0880001,-2.8534601,3.6693804,0,1,6,1,1,0,0,0,0,0.16272944,-0.16272944,0.41908732,0.5,63.233978,9.0394926,0,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.45012996,0,0,0.54987007,0,131.43736,59.163895,0,0,72.273468,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,131.43736,0,0,0,131.43736,0,3,0,1,0,0,0,2.9934001,0,0,0,0,0,0,7.0012131,70.572739,0,78.297287,3.6461999,0,0,0,7.0012131,0,70.572739,0,78.297287,0,0.8112781,4,1.8352377,5.6729054,131.43736,148.97841,0,0,0,0,131.43736,0,0,147.004,60,8,36
O(C)c1ncccc1,2-methoxypyridine,,2.6199999,1628-89-3,17.129551,1,1,0,0,1,0,6,0,15,0,1,8,5,23.442099,1.5628066,0,0,6,0,0,7,0,1,1,0,0,2.1889248,-2.2098022,-0.56305039,0.60630995,2.1638556,-2.2455292,-0.48601025,0.69962013,2.2616456,-1.9475492,-0.41504651,0.75338429,2.4324255,10.888449,1,0.125,6,15,0,8,1,1,0.125,9,0,5.8199911,4.6648631,3.809401,4.4057775,3.9318516,2.3828533,1.2886752,1.9082483,0,0,0.76043183,5,0,-0.76844263,-0.38099077,0.04508882,1.8719389,-0.88701797,-0.31066063,0.140687,2.0002191,-0.48338705,-0.19359949,0.16019362,2.1482306,2.9480481,3.0960109,3.0960109,1.026556,1.0267383,-1.2699811,0,3.2643249,3.1671529,0.000433198,14,10.363125,1.0037951,0.000258313,6.125,3.1111112,1.8,4.2847099,2.0472128,1.1215943,1.096464,2,0,1,0,1.035,-0.48838001,3.263051,0,1,6,1,1,1,0,0,0,0.53227586,-0.53227586,0.34361994,0.58540839,47.425484,0,20.299505,48.60796,0,0,0,0,0,0,0,5.6825762,0,2.503756,0.93425649,0.065743491,0.065743491,0.065743491,0.93425649,0,116.33295,8.1863317,8.1863317,8.1863317,116.33295,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,124.51928,0,0,0,124.51928,0,3,0,1,0,0,0.75,1.0901999,10.999887,16.78553,0,0,0,35.383869,0,70.143913,0,4.8146005,3.0789001,0,27.785418,0,4.8146005,0,70.143913,0,35.383869,22.120001,0.8112781,4,2.0596514,5.6422834,124.51928,134.22899,5.6825762,0,0,0,103.38342,15.453287,5.6825762,109.128,64,7,34
C(C)c1ccc(C)cc1,4-ethyltoluene,,4.73,622-96-8,23.841516,1,1,0,0,0,0,6,0,21,0,0,9,9,20.689791,0.98522812,0,0,9,0,0,12,0,0,0,0,0,2.2327912,-2.4295986,-0.20610353,0.25331485,2.3709109,-2.3169742,-0.097359963,0.35388866,2.4919369,-2.162807,-0.096153997,0.41786838,2.6510725,13.118484,1,0.11111111,6,21,0,9,2,1,0.11111111,15,0,6.6902347,6.0165076,6.0165076,6.6902347,4.3256984,3.3820274,3.3820274,4.3256984,0,0,0.6482805,6,0,-0.77500266,-0.26532769,-0.059435345,2.1657026,-0.6919657,-0.14548786,0.030151285,2.3114405,-0.51309371,-0.10821911,0.052648563,2.4502826,0,1.5847977,1.5847977,3.355201,3.355201,-3.7007792,0,3.0649538,3.9915123,0,14,14,1,0,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,0,0,1,0,3.4897001,-2.84794,4.0919785,0,1,6,1,1,1,0,0,0,0.062411781,-0.062411781,0.49712425,0.35581651,74.625397,0,0,0,0,0,0,67.651054,0,0,0,0,0,0,1,0.47549018,0,0,0.52450979,0,142.27646,67.651054,0,0,74.625397,0,0.5,1,0,0,0,0,1,0,0,0,1,0,142.27646,0,0,0,142.27646,0,3,0,1,0,0,0.22222222,2.55739,0,0,0,0,6.37115,18.868406,0,70.572739,0,66.652031,4.0556998,0,0,0,6.37115,0,89.441139,0,66.652031,0,0.7642045,4.1699252,2.2501361,5.9860415,142.27646,166.74727,0,0,0,0,142.27646,0,0,120.195,90,9,40
Brc1c(Cl)c(Cl)ccc1,1-Bromo-2 3-dichlorobenzene,,4.6700001,56961-77-4,19.970379,0,0,1,1,0,0,6,0,12,0,0,9,9,20.754887,1.729574,0,1,6,2,0,3,0,0,0,0,0,2.4796133,-2.1069107,-0.67674476,0.67477018,2.111917,-1.8881418,-0.36725116,1.0861754,2.3721955,-1.769446,-0.34071508,1.1008559,2.4721093,5.4096208,0,0,6,12,0,9,1,0,0,6,0,6.8533711,7.4637985,3.2320509,3.8533711,4.2152143,3.8598909,1.7440169,2.4831634,0,0,1.2319252,4,0,-0.7264815,-0.40893129,0.050226584,1.8291711,-0.53400308,-0.15616558,0.51449555,2.1084752,-0.39453748,-0.11320003,0.52103287,2.1967516,0.80738413,0.68492532,0.68492532,4.1137218,4.1137218,-3.7531524,0,3.5966325,4.1089883,0,14,14,1,0,7.1111112,2.7222223,1.4693878,9.7165098,3.8730643,2.1716156,4.1814075,0,0,1,0,3.8840001,-3.94385,4.3883381,0,1,6,1,1,0,0,0,0,0.21029311,-0.21029311,0.35366073,0.38683447,49.677692,9.0394926,0,0,0,0,0,43.624847,59.163895,0,0,0,0,0,1,0.63643944,0,0,0.36356056,0,161.50592,102.78874,0,0,58.717186,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,161.50592,0,0,0,161.50592,0,3,0,1,0,0,1,3.7558999,0,0,0,0,0,3.0551045,7.0012131,52.929554,0,124.25138,4.4162002,0,0,3.0551045,7.0012131,0,52.929554,0,124.25138,0,0.7642045,4.1699252,1.9031855,6.0367746,161.50592,180.91682,0,0,0,0,161.50592,0,0,225.89999,82,11,42
Clc1c(S)ccc(Cl)c1,2 4-Dichlorothiophenol,,5.5900002,1122-41-4,20.487171,0,0,1,1,0,0,6,0,13,0,0,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,0,0,1,2.4091668,-2.1326156,-0.66027457,0.68864131,2.1243093,-1.9058412,-0.44483855,0.95536554,2.3790684,-1.7905951,-0.41045573,0.96139616,2.485189,7.4928279,0,0,6,13,0,9,1,0,0,7,0,6.8533711,6.8414783,3.2320509,3.8533711,4.1983771,3.5427477,1.7380339,2.4663265,0,0,1.0330772,5,0,-0.71966749,-0.39731854,0.063146621,1.8627781,-0.52285421,-0.21708265,0.447034,2.1247787,-0.39367309,-0.097129241,0.42036819,2.2204285,1.2244656,1.8850595,0.51509333,3.1115832,3.214601,-3.2752166,0,3.7172637,4.1764164,-0.60220689,6.8199115,14,1.9583586,0.54955852,7.1111112,2.7222223,1.704142,8.8597202,3.4912989,2.2463174,3.4368815,0,0,1,0,3.6140001,-3.8714399,4.3780112,0,1,6,1,1,0,0,0,0,0.21373455,-0.21373455,0.30385214,0.38466692,51.610085,9.0394926,0,0,0,0,0,31.384512,59.163895,0,0,0,0,0,1,0.59887308,0,0,0.40112689,0,151.19798,90.548409,0,0,60.649578,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,151.19798,0,0,0,151.19798,0,3,1,1,0,0,0,3.2821,0,0,0,0,0,1.5507339,7.0012131,52.929554,46.107109,78.297287,4.3715,0,0,1.5507339,7.0012131,0,52.929554,0,124.4044,38.799999,0.7642045,4.1699252,2.0374763,6.0213828,151.19798,169.43359,0,0,0,0,119.81347,31.384512,0,179.06999,84,10,42
Oc1ccc(CC)cc1,4-ethylphenol,,5.9499998,123-07-9,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.2327912,-2.4204502,-0.64309627,0.70285094,2.3662801,-2.3110368,-0.53807992,0.80591482,2.4896178,-2.1588323,-0.49986199,0.85431087,2.6401415,10.93207,1,0.11111111,6,19,0,9,2,1,0.11111111,13,0,6.6902347,5.4637213,5.0165076,5.6902347,4.3256984,3.1056342,2.8820274,3.7483482,0,0,0.72174352,6,0,-0.7750783,-0.38187185,0.082486905,2.1030414,-0.76176131,-0.26386139,0.16445385,2.2645836,-0.51288164,-0.21605732,0.19305076,2.38359,0.86880779,3.3189223,1.5249671,2.3639429,2.363744,-1.9071709,0,3.2519808,3.7423358,-0.002660096,9.573946,14,1.0186002,0.001587969,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,1,1,1,0,2.3710001,-2.0120699,3.8190002,0,1,6,1,1,1,0,0,0,0.21630965,-0.21630965,0.60500658,0.87816077,76.833931,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.35718042,0,0,0.64281958,0,132.68491,47.392448,0,0,85.29245,0,0.5,1,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,1,1.9545701,25.385227,0,0,0,3.185575,18.868406,0,70.572739,0,38.569443,3.7484801,0,25.385227,0,8.4290028,0,89.441139,0,33.326015,20.23,0.7642045,4.1699252,2.2501361,5.9860415,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,90,9,40
S=C(N)c1ccncc1,thioisonicotinamide,,4.4499998,2196-13-6,19.660757,1,1,0,0,2,0,6,0,15,1,3,9,5,25.583809,1.7055873,0,0,6,0,0,6,0,2,0,0,1,2.2906082,-2.2075171,-0.62932009,0.70893562,2.1165264,-2.4503367,-0.56126255,0.83525956,2.1961322,-1.83742,-0.38906673,0.93168432,2.493206,8.3592424,1,0.11111111,6,15,1,9,0,1,0.11111111,8,0,6.6902347,5.5587096,3.309401,3.9831276,4.3045306,2.9114623,1.4940169,2.1498299,0,0,0.85878098,5,0,-0.82706064,-0.39208382,0.12678079,1.8933958,-1.3702362,-0.32381356,0.26104313,1.9810213,-0.42535344,-0.14620379,0.33281463,2.2394524,4.5611,4.8883128,1.7810674,0.87593812,0.8838374,-1.6658691,0,4.23137,3.9302258,0.01832409,14,8.7289457,1.0957544,0.011025503,7.1111112,3.2396693,2,5.3111849,2.3191509,1.3733435,1.3686043,2,2,1,0,-0.15700001,-1.43225,3.9851372,0,1,6,1,1,1,0,0,0,0.35682306,-0.35682306,0.31308499,0.67909896,42.501141,40.59901,31.384512,0,0,0,0,0,0,17.742489,0,5.6825762,0,0,0.95879495,0.16985796,0.041205041,0.041205041,0.83014202,0,132.22716,23.425066,5.6825762,5.6825762,114.48466,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.90973,0,0,0,137.90973,0,3,0,1,0,0,0.33333334,0.71579999,32.897186,17.498878,0,0,3.185575,0,0,69.71508,0,45.192028,4.0125399,0,16.78553,0,3.185575,32.897186,69.71508,0.71334887,45.192028,71,0.7642045,4.1699252,2.1498685,6.0047355,137.90973,153.87625,37.067089,0,0,17.742489,74.424538,8.6756124,54.809578,138.194,88,9,40
O=C(C)c1ccncc1,4-acetylpyridine,,2.72,1122-54-9,18.889551,1,1,0,0,2,0,6,0,16,0,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.2906082,-2.2071505,-0.62218964,0.70581025,2.2623415,-2.1932595,-0.53807992,0.732306,2.2956345,-1.9452595,-0.49986199,0.85431087,2.5394826,9.9304485,1,0.11111111,6,16,1,9,1,1,0.11111111,9,0,6.6902347,5.1648631,4.309401,4.9831276,4.3045306,2.7145388,1.9940169,2.7271802,0,0,0.76475644,5,0,-0.74767786,-0.35660422,0.096620642,1.9733872,-0.77937484,-0.26386139,0.16445385,2.0454066,-0.46806654,-0.21605732,0.19305076,2.2552218,3.6631474,3.4000421,3.4000421,1.2740449,1.2763863,-1.6357858,0,3.9655585,3.5458632,0.005461202,14,9.2603331,1.0344807,0.003264699,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,2,0,1,0,0.52700001,-0.43900999,3.6301837,0,1,6,1,1,1,0,0,0,0.53364068,-0.53364068,0.32528681,0.54591942,33.825527,70.007462,0,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.85366166,0.14633837,0.14633837,0.14633837,0.85366166,0,112.29151,19.249496,19.249496,19.249496,112.29151,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.541,0,0,0,131.541,0,3,1,1,0,0,0.11111111,1.2842,0,22.473141,0,0,27.047791,0,0,69.71508,0,33.326015,3.42415,23.862217,16.78553,0,3.185575,0,69.71508,5.6876111,33.326015,29.959999,0.7642045,4.1699252,2.1498685,6.0047355,131.541,149.1756,19.249496,0,0,0,103.83299,8.458519,19.249496,121.139,88,9,40
N#Cc1ccc(C#N)cc1,terephthalodinitrile,,3.24,623-26-7,18.947172,1,1,0,0,2,0,6,0,14,0,2,10,6,19.302969,1.3787835,0,0,8,0,0,4,0,2,0,0,0,2.2263873,-2.1143847,-0.64264643,0.68361998,2.1240561,-1.9830403,-0.54728079,0.77319407,2.2548673,-1.8060875,-0.47039074,0.85841143,2.4360018,5.6928282,0,0,6,14,0,10,0,2,0.2,6,2,7.3973413,5.2038283,4.309401,5.3973413,4.8637033,2.7685809,2.3213673,3.4494898,0,0,0.73902464,7,0,-0.7154538,-0.46326593,0.13372429,1.9082847,-0.58155906,-0.34755787,0.21645676,2.0278285,-0.39388415,-0.2126857,0.32139525,2.2066498,3.5938637,2.6037447,2.6037447,2.0588317,2.0588317,-2.5042083,0,5.6051068,3.8627346,0,14,14,1,0,8.1000004,4,2.2857144,4.3536477,1.9757081,1.0516672,0.86015373,2,0,1,0,1.226,-2.08674,3.9276388,0,1,6,1,1,2,0,0,0,0.38166133,-0.38166133,0.26309633,0.5,63.233978,4.4170794,40.59901,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.2468777,0,0,0.75312227,0,143.73505,35.484978,0,0,108.25007,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,143.73505,0,0,0,143.73505,0,4,0,1,0,0,1,1.429968,0,0,0,95.322205,6.37115,0,0,70.572739,0,0,3.5871999,0,62.118713,0,39.574642,0,70.572739,0,0,47.580002,0.72192812,4.321928,2.4572477,6.2873545,143.73505,167.92674,35.484978,0,0,0,67.651054,40.59901,35.484978,128.134,125,11,44
O=Cc1ncccc1,2-pyridinecarboxaldehyde,,2.9300001,1121-60-4,15.795965,1,1,0,0,2,0,6,0,13,0,2,8,5,20.986301,1.6143309,0,0,6,0,0,5,0,1,1,0,0,2.199559,-2.0988469,-0.5304575,0.59940308,2.104928,-2.0494475,-0.43988317,0.68890923,2.1871488,-1.7919625,-0.4036597,0.72781938,2.4076531,7.7440348,1,0.125,6,13,1,8,0,1,0.125,6,0,5.8199911,4.2422132,3.3867514,4.112884,3.9318516,2.2948582,1.5773503,2.3164966,0,0,0.78127408,5,0,-0.73598063,-0.34703818,0.065788925,1.8384585,-0.78357404,-0.25393391,0.14068215,1.9172686,-0.40276644,-0.18295757,0.1608572,2.1292322,3.5341988,3.0272329,3.0272329,1.1506236,1.150694,-1.4526041,0,3.9675286,3.091742,0.000165098,14,10.782187,1.0016042,9.84E-05,6.125,3.1111112,1.8,3.716748,1.728749,0.92399871,0.80316556,2,0,1,0,0.56199998,-0.28577,3.1856873,0,1,6,1,1,1,0,0,0,0.52195793,-0.52195793,0.48496953,0.53924173,47.425484,20.299505,6.6995511,0,0,22.058474,0,0,0,0,0,5.6825762,13.566921,0,0.64307374,0.16632748,0.16632748,0.35692623,0.83367252,0.19059877,74.424538,19.249496,19.249496,41.307972,96.483017,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,115.73251,0,0,0,115.73251,0,3,1,1,0,0,0.625,0.89410001,0,16.78553,20.14522,0,26.618963,0,0,70.143913,0,0,2.96245,23.862217,16.78553,0,2.7567475,0,70.143913,0,20.14522,29.959999,0.8112781,4,2.0596514,5.6422834,115.73251,130.64813,19.249496,0,0,0,74.424538,22.058474,19.249496,107.112,64,7,34
O=C(CC(=O)C)C,2 4-pentanedione,,2.3599999,123-54-6,15.738344,1,1,0,0,2,0,0,0,15,0,2,7,3,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,3.0375342,-2.3348889,-0.17444909,0.15608735,2.4430249,-2.3930359,-0.093757339,0.20304197,2.4081824,-2.1080308,-0.040753517,0.27192843,2.6828275,10.661656,2,0.33333334,0,14,2,6,4,2,0.33333334,12,0,5.8618073,4.5236034,3.7071068,3.8618073,3.1258976,2.115355,1.7071068,1.9711971,0,0,0.80190569,4,0,-0.69357067,-0.25105602,-0.077151664,1.9396505,-0.82442731,-0.15821297,-0.026072105,1.9243264,-0.47316033,-0.11404239,0.034889936,2.1663308,3.19295,4.0581765,4.0581765,0.49261662,0.49261662,-0.70925045,0,1.3796798,2.6475422,0,14,14,1,0,7,3.0612245,6,5.184,2.1335511,3.9015,1.5800469,2,0,1,0,-0.25999999,-0.14988001,2.7443764,0,1,0,1,0,2,0,0,0,0.59118128,-0.59118128,0.26807138,0.5,0,58.816898,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.77136254,0.22863746,0.22863746,0.22863746,0.77136254,0,91.542435,27.133842,27.133842,27.133842,91.542435,0,0.5,1,0,0,0,0,1,0,0,0,1,0,118.67628,0,0,0,118.67628,0,2,1,0,0,0,1,0.55449998,0,11.375222,47.724434,0,0,0,0,0,18.868406,66.652031,2.5978999,47.724434,0,0,0,0,18.868406,11.375222,66.652031,34.139999,0.80309099,3.5849626,1.956067,5.2303886,118.67628,114.79279,27.133842,0,0,0,74.625397,16.917038,27.133842,100.117,48,4,26
Cn1c2c(c3c1cccc3)cccc2,9-methylcarbazole,,5.04,1484-12-4,31.314722,0,0,1,1,0,0,13,0,25,0,0,14,13,29.936941,1.1974776,0,0,13,0,0,11,0,1,0,0,0,1.8488857,-2.2654073,-0.56903505,0.6234411,2.2581074,-2.1265273,-0.45060074,0.73706836,2.451299,-1.9489429,-0.41663077,0.79568595,2.6203914,14.005277,0,0,15,27,0,16,1,0,0,12,0,9.5436058,8.0660162,7.6188021,8.9662552,6.8770099,4.7991276,3.9047005,5.6329932,0,0,0.70948911,6,0,-0.86490464,-0.37750602,0.061419751,2.3927197,-0.77267289,-0.23501749,0.14688179,2.5852785,-0.48071072,-0.18820523,0.17941985,2.7374713,0,2.9283016,2.9283016,3.5741014,3.5741014,-3.6424446,0,6.8885627,5.8052316,0,14,14,1,0,9.2421875,3.5387523,1.3702422,6.0876884,2.2470315,0.84579045,0.97708768,1,0,1,0,4.0970001,-3.4154699,5.8577199,1,1,15,1,3,0,0,0,0,0.3251605,-0.3251605,0.40110406,1,130.88504,13.399102,33.89946,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,178.18359,0,0,0,178.18359,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,178.18359,0,0,0,178.18359,0,4,0,3,0,0,1,3.6907001,0,1.8990928,0,0,0,0,0,150.57968,0,32.897186,6.0706,0,1.8990928,0,0,9.4342031,141.14548,0,32.897186,4.9299998,0.64206427,5,2.3885098,7.3449554,178.18359,239.82045,0,0,0,0,178.18359,0,0,181.23799,262,23,78
O=C(OC(C)C)COc1ccc(C=O)cc1,isopropyl 4-formylphenoxy acetate,,3.9100001,199177-25-8,33.663101,1,0,0,1,3,0,6,0,30,0,3,16,10,42.884197,1.4294733,0,0,12,0,0,14,0,0,4,0,0,2.1087813,-2.5043957,-0.5429951,0.52481925,2.5011039,-2.5355809,-0.48085999,0.57758206,2.5092039,-2.2775455,-0.3639437,0.70146167,2.7248504,21.052898,5,0.3125,6,30,2,16,2,6,0.375,22,0,11.966255,9.3042011,7.6712084,8.552042,7.6133924,4.9907484,3.6182964,4.6041903,0,0,0.8072812,11,0,-0.77101934,-0.38667324,-0.010952878,2.2425508,-0.93276793,-0.2960614,0.097660363,2.3041134,-0.52216315,-0.1971461,0.13493428,2.4937508,4.7583632,6.5406599,6.5406599,2.2246201,2.2246201,-2.6557481,0,5.1253357,6.0120449,0,14,14,1,0,14.0625,7.3499999,5.7777777,10.59404,5.4229527,4.1964908,3.5906863,4,0,1,0,2.11274,-2.5039599,6.055768,0,1,6,1,1,5,0,0,0,1.1664209,-1.1664209,0.25954783,0.27418071,124.25941,8.458519,8.458519,0,44.116947,0,14.708499,0,0,0,0,0,27.133842,5.0075121,0.60814369,0.13845482,0.13845482,0.39185631,0.86154521,0.25340149,141.17645,32.141354,32.141354,90.966805,200.00191,58.825447,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,232.14326,0,0,0,232.14326,0,6,1,1,0,0,0.6875,1.8295,10.999887,7.7454643,61.475975,20.926258,27.047791,0,0,70.572739,0,71.895454,5.8552499,58.724319,10.999887,0,14.897653,0,70.572739,28.671722,86.797249,52.599998,0.54356444,5,3.2339098,7.6461411,232.14326,257.81351,29.637598,0,0,0,163.23492,39.270729,29.637598,222.23999,527,18,72
ClS(=O)(=O)c1ccc(C)cc1,toluene-4-sulfonyl chloride,,4.9200001,98-59-9,23.671551,1,1,0,0,2,0,6,0,18,0,2,11,8,33.75568,1.8753157,0,0,7,1,0,7,0,0,2,0,1,2.4274511,-2.2914562,-0.50833875,0.39547342,2.3277798,-2.1997652,-0.40195996,0.54869705,2.4189103,-1.9974796,-0.114794,0.5825699,2.682018,13.708449,1,0.090909094,6,18,0,11,2,1,0.090909094,12,0,8.4831276,7.4845362,4.309401,4.9831276,4.9990187,5.3224697,2.3213673,3.2103434,0,0,0.97937191,6,0,-0.80622095,-0.41138199,0.037213631,2.1219423,-0.75667948,-0.32191443,0.14746293,2.2266994,-0.47880405,-0.12566963,0.22887389,2.4076002,3.1701305,2.8571355,2.8571355,3.0826597,3.0826597,-3.0898099,1.5809119,3.0648456,4.4987702,0,14,14,1,0,9.090909,3.1640625,2.5,9.564023,3.3467848,2.6570601,2.9098842,2,0,1,0,2.3540001,-2.8766899,4.6057243,0,1,6,1,1,1,0,0,0,0.91956103,-0.91956103,0.3897168,0.48846635,69.76326,0,31.616989,0,0,4.1846013,31.599604,2.2085397,0,0,0,0,0,32.016521,0.60440564,0.1996917,0.18680561,0.39559436,0.80030829,0.20878877,103.58879,34.225063,32.016521,67.800728,137.16446,35.784206,0.5,1,0,0,0,0,1,0,0,0,1,0,171.38951,0,0,0,171.38951,0,3,1,1,0,0,0.090909094,1.92252,0,48.171688,6.9561324,0,3.185575,1.5507339,0,70.572739,0,71.019325,4.4217801,48.171688,0,1.5507339,3.185575,0,70.572739,0,77.975456,34.139999,0.68403846,4.4594316,2.3829169,6.5980496,171.38951,187.46095,32.016521,0,0,0,130.63518,8.7378216,32.016521,190.64999,152,13,54
O(CCO)CCO,diethyleneglycol,,0.56,111-46-6,16.11393,1,0,0,1,3,0,0,0,17,2,5,7,4,23.512699,1.3831,0,0,4,0,0,10,0,0,3,0,0,2.4474728,-2.4925916,-0.52340388,0.53366905,2.4681909,-2.604403,-0.54301119,0.42935055,2.3487246,-2.26301,-0.36240304,0.60624975,2.6806271,12.84807,4,0.66666669,0,16,0,6,6,4,0.66666669,16,0,5.5355339,4.1311026,2.8284271,2.8284271,3.4142137,2.2098057,1,1,0,0,0.89819461,6,0,-0.80675596,-0.37688848,0.1071858,1.9581822,-0.91003108,-0.42655048,-0.013315413,1.8774189,-0.51944107,-0.22056502,0.14926822,2.1491859,3.9560208,5.5597439,3.0664642,-0.52789336,-0.52789336,0.44338581,0,0,2.5276642,0,14,14,1,0,7,6,6,7,6,6,6,3,2,1,0,-1.1799999,0.67189997,2.5917959,0,1,0,1,0,4,0,0,0,0.78341091,-0.78341091,0.27315941,0.44445199,0,0,0,44.116947,44.116947,0,0,0,0,0,0,27.133842,0,2.503756,0.37428004,0.2514399,0.2514399,0.62571996,0.74856007,0.37428004,44.116947,29.637598,29.637598,73.754547,88.233894,44.116947,0.5,1,0,0,0,0,1,0,0,0,1,0,117.8715,0,0,0,117.8715,0,3,0,0,0,0,1,-1.0124,50.770454,0,10.999887,83.705032,0,0,0,0,0,0,2.4990599,10.999887,50.770454,0,0,0,0,83.705032,0,49.689999,0.80309099,3.5849626,2.398303,5.1689868,117.8715,106.92671,2.503756,0,0,0,88.233894,0,29.637598,106.12099,56,4,22
Clc1c(Cl)ccc(C)c1,3 4-dichlorotoluene,,5.0599999,95-75-0,20.680758,0,0,1,1,0,0,6,0,15,0,0,9,9,21.442099,1.4294733,0,0,7,2,0,6,0,0,0,0,0,2.4091668,-2.2641983,-0.60263574,0.58102572,2.2259941,-2.1036859,-0.21748032,0.90911674,2.4115214,-1.9759349,-0.2233125,0.9243409,2.5377812,7.3992419,0,0,6,15,0,9,1,0,0,9,0,6.8533711,6.4998379,4.2320509,4.8533711,4.1983771,3.3719273,2.2380338,3.0436769,0,0,0.92523909,5,0,-0.75583065,-0.38615435,0.009723748,1.9676203,-0.60363674,-0.1268931,0.33640867,2.182699,-0.47868544,-0.093073651,0.34739062,2.2869959,0.51170301,0.9139064,0.9139064,3.7541614,3.7541614,-3.2371285,0,3.4930525,3.9494731,0,14,14,1,0,7.1111112,2.7222223,1.704142,7.4548569,2.872211,1.809127,2.3791022,0,0,1,0,3.4230001,-3.3273799,4.1230178,0,1,6,1,1,0,0,0,0,0.18703513,-0.18703513,0.36451948,0.43507853,61.02544,9.0394926,0,0,0,0,0,18.017035,59.163895,0,0,0,0,0,1,0.52416366,0,0,0.47583634,0,147.24586,77.180931,0,0,70.064934,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,147.24586,0,0,0,147.24586,0,3,0,1,0,0,0,3.30182,0,0,0,0,3.185575,0,7.0012131,52.929554,0,111.62331,4.1199002,0,0,0,10.186788,0,52.929554,0,111.62331,0,0.7642045,4.1699252,2.0374763,6.0213828,147.24586,167.50589,0,0,0,0,147.24586,0,0,161.03099,84,10,42
Brc1cc(N)ccc1,3-Bromoaniline,,3.04,591-19-5,18.710758,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,1,6,0,0,6,0,1,0,0,0,2.3050578,-2.2115688,-0.61628926,0.64866686,2.1311834,-2.3236959,-0.40445465,0.9375152,2.3384252,-1.8553956,-0.36739865,0.99495417,2.4947937,7.1892419,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.8507123,3.309401,3.9831276,3.7876937,3.0920229,1.8213673,2.6329932,0,0,1.0851239,4,0,-0.81229669,-0.37892428,0.058998801,1.8935286,-1.3342307,-0.19581188,0.33195752,2.1041737,-0.40627012,-0.15457554,0.40503144,2.2399404,1.311088,3.3869884,0.73827386,2.0077412,2.0077412,-2.0383146,0,3.4219799,3.608217,0,14,14,1,0,6.125,2.52,1.8,5.7057896,2.3207736,1.6411327,1.6552308,1,2,1,0,2.069,-2.1961501,3.7581408,1,1,6,1,1,0,0,0,0,0.14934702,-0.14934702,0.47221744,0.6721397,65.486183,6.6995511,0,0,0,0,0,43.624847,0,17.742489,0,0,0,0,1,0.45949775,0,0,0.54050225,0,133.55307,61.36734,0,0,72.185738,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,133.55307,0,0,0,133.55307,0,3,0,1,0,0,1,2.0313001,32.897186,0,0,0,0,3.0551045,0,70.572739,0,48.710842,3.8554399,0,0,3.0551045,0,2.7567475,103.46992,0,45.954094,26.02,0.8112781,4,1.892153,5.6637831,133.55307,152.95673,0,0,0,17.742489,115.81059,0,17.742489,172.02499,61,7,36
O=C(O)c1c(C(=O)O)cccc1,2-Phthalic acid,,4.4000001,88-99-3,21.288757,0,0,2,2,4,0,6,0,18,4,8,12,6,27.548876,1.530493,0,0,8,0,0,6,0,0,4,0,0,2.5854459,-2.1723101,-0.62959343,0.68489146,2.236964,-2.1817739,-0.55080074,0.74065393,2.2756336,-1.8713186,-0.44867414,0.82049012,2.5288033,8.4752417,2,0.16666667,6,18,2,12,0,2,0.16666667,10,0,9.1378279,6.0203247,4.309401,5.1378284,5.6258979,3.1828122,2.3273504,3.3164966,0,0,0.90677625,5,0,-0.73925442,-0.49291509,0.15160635,2.072088,-0.85851884,-0.38925567,0.20857602,2.1224566,-0.40402052,-0.23864612,0.2594153,2.35286,4.4658933,7.9204741,2.1076233,0.3745991,0.98425055,-1.597809,0,5.3672075,4.2269783,-1.992961,3.9108815,14,1.0428104,7.1962333,10.083333,4.296875,2.4930749,6.8251495,2.7922201,1.5684197,1.58811,4,2,1,0,1.258,-1.32368,4.1096535,0,1,6,1,1,2,0,0,0,0.80178827,-0.80178827,0.40461516,0.3200455,63.233978,4.4170794,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.62632197,0.35859132,0.17929566,0.37367803,0.64140868,0.19438235,94.784897,54.267685,27.133842,56.550838,97.068054,29.416998,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,151.33574,0,0,0,151.33574,0,3,0,1,0,0,0.5,1.0829999,0,15.490929,0,50.770454,54.095581,0,0,70.572739,0,0,4.0360599,47.724434,0,50.770454,6.37115,0,70.572739,15.490929,0,74.599998,0.65002245,4.5849624,2.2819316,6.8899331,151.33574,176.5419,0,0,0,0,67.651054,29.416998,54.267685,166.13199,188,16,56
FC(F)(F)C(=O)N,trifluoroacetamide,,0.99000001,354-38-1,8.4265862,1,1,0,0,1,0,0,0,9,1,2,7,4,19.774437,2.1971598,0,0,2,0,3,2,0,1,1,0,0,3.6027832,-2.1000288,-0.30662608,0.27878195,2.391418,-2.5304034,-0.061271332,0.42524347,2.1311336,-1.9389503,-0.060946684,0.30194825,2.4777803,6.0934138,0,0,0,8,1,6,2,1,0.16666667,7,0,6.0773501,3.1194921,1,1.0773503,2.9433756,1.309746,0.25,0.28867513,0,0,1.3832343,3,0,-0.80761796,-0.36884952,0.040600967,1.6649092,-1.3703135,-0.1476842,0.26019999,1.5180926,-0.45379227,-0.12609002,0.056205004,1.7895072,2.4635205,6.1101809,0,0.15232593,0.15232593,-0.39507392,0,1.0144051,1.6774983,0,14,14,1,0,7,1.8518518,2.6666667,5.0581641,1.2526741,1.6724067,0.90517592,2,2,1,0,-0.17624,-0.95209002,1.571195,0,1,0,1,0,0,0,0,0,0.84406275,-0.84406275,0.56320757,0.30733138,0,0,0,0,0,0,21.995033,0,17.742489,0,35.725906,0,13.566921,0,0.6005637,0.75294906,0.15238535,0.3994363,0.24705096,0.24705096,53.468395,67.035316,13.566921,35.561954,21.995033,21.995033,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,89.03035,0,0,0,89.03035,0,2,0,0,0,0,0.14285715,0.034000002,32.897186,13.0183,23.862217,0,0,0,0,0,0,44.880341,1.52494,23.862217,44.880341,7.7595162,0,32.897186,0,5.2587838,0,43.09,0.80309099,3.5849626,1.5566567,5.2844763,89.03035,80.262619,13.566921,0,0,17.742489,44.771408,12.949531,31.30941,113.03799,42,6,30
Brc1c(N)c(Br)cc(Br)c1,2 4 6-Tribromoaniline,,4.7600002,147-82-0,23.477173,0,0,2,2,0,0,6,0,14,1,1,10,9,25.038307,1.7884505,0,3,6,0,0,4,0,1,0,0,0,2.5427721,-2.1908197,-0.62567723,0.63891453,2.1534011,-2.3151529,-0.27296799,1.0349016,2.4030666,-1.8257751,-0.22370993,1.1005188,2.5400946,7.582828,0,0,6,14,0,10,1,0,0,8,0,7.7236147,9.6239338,3.1547005,3.7236147,4.6090608,4.889317,1.6547005,2.2996597,0,0,1.502466,5,0,-0.80325276,-0.38489616,0.039159704,1.9102507,-1.3342049,-0.11632933,0.51912266,2.1888113,-0.40516451,-0.069442779,0.59522706,2.3096228,1.9252414,3.5603085,0.66344613,3.5984912,3.5984912,-3.6819127,0,3.6204567,4.8348527,0,14,14,1,0,8.1000004,2.9387755,1.75,12.289663,4.6714711,2.8880093,5.7410808,1,2,1,0,3.698,-4.3769302,5.1377854,1,1,6,1,1,0,0,0,0,0.24409066,-0.24409066,0.33758959,0.40710345,38.373611,6.6995511,0,0,0,0,0,130.87454,17.742489,0,0,0,0,0,1,0.7672925,0,0,0.23270752,0,193.6902,148.61703,0,0,45.073162,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,193.6902,0,0,0,193.6902,0,3,0,1,0,0,0,3.5562999,32.897186,0,0,0,0,9.1653137,0,35.286369,0,140.61903,5.3954401,0,0,9.1653137,0,2.7567475,68.183556,0,137.86227,26.02,0.72192812,4.321928,2.0634208,6.3502398,193.6902,216.83353,0,0,0,17.742489,175.94771,0,17.742489,329.81699,110,13,48
ClC(Cl)(Cl)c1ccccc1,1' 1' 1'-trichlorotoluene,,4.0900002,1998/7/7,22.193966,0,0,1,1,0,0,6,0,15,0,0,10,9,22.587347,1.5058231,0,0,7,3,0,5,0,0,0,0,0,2.4284251,-2.2285566,-0.56234878,0.62117535,2.2789421,-2.0327859,-0.45527065,0.72830492,2.5292761,-1.9109429,-0.42582363,0.76664639,2.5956106,6.7260351,0,0,6,15,0,10,2,1,0.1,9,0,7.612884,7.2884316,3.8867514,4.612884,4.6051717,3.8615236,2.1606836,3.1051717,0,0,1.0215828,5,0,-0.74960488,-0.35557595,0.065849401,1.9742163,-0.55705214,-0.22899333,0.52950001,2.205898,-0.40376025,-0.18967772,0.4253,2.3011465,0.88479865,1.4658605,1.4658605,3.8919284,3.8919284,-3.5179758,0,3.0649505,4.2966175,0,14,14,1,0,8.1000004,2.9387755,2.2857144,9.73248,3.6074834,2.8549559,3.5109761,0,0,1,0,3.5860801,-3.7662001,4.5515594,1,1,6,1,1,0,0,0,0,0.23659651,-0.23659651,0.91787237,0.33058217,2.2085397,0,0,0,0,0,0,79.042473,88.745842,0,0,0,0,0,1,0.98700833,0,0,0.01299165,0,169.99686,167.78831,0,0,2.2085397,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,169.99686,0,0,0,169.99686,0,3,1,1,0,0,1,3.8248,0,0,0,0,3.185575,0,0,88.215919,0,117.44593,4.5795999,0,0,0,3.185575,0,88.215919,0,117.44593,0,0.72192812,4.321928,2.1811337,6.3317261,169.99686,186.41267,0,0,0,0,169.99686,0,0,195.476,114,11,48
Clc1c(N=C=O)ccc(Cl)c1,2 4-dichlorophenyl isocyanate,,5.0799999,2612-57-9,20.582378,1,1,0,0,2,0,6,0,14,0,2,11,8,26.896597,1.9211855,0,0,7,2,0,3,0,1,1,0,0,2.3577137,-2.1080282,-0.63481468,0.65182835,2.1296504,-1.8795905,-0.40534917,0.90785438,2.3853424,-1.7805909,-0.36814806,0.94720161,2.4653752,6.3976212,1,0.090909094,6,14,2,11,1,1,0.090909094,6,0,8.2675848,6.8552995,3.7320509,4.5604777,5.236382,3.5232651,1.7380339,2.4663265,0,0,0.98930323,7,0,-0.70627183,-0.4245927,0.050441973,1.8989453,-0.72856027,-0.20517889,0.39470682,2.1470668,-0.38376635,-0.14467852,0.40245685,2.2314472,3.5399101,1.1923201,1.1923201,3.4710529,3.4710529,-3.5937288,0,5.0931506,4.3366861,0,14,14,1,0,9.090909,4.1326532,2.5,8.0047197,3.5881982,2.1436124,2.6111383,2,0,1,0,3.7520001,-2.7837701,4.5130339,0,1,7,1,1,1,0,0,0,0.53850621,-0.53850621,0.44566023,0.38969296,47.425484,9.0394926,6.6995511,0,26.549486,0,0,0,59.163895,0,5.6825762,13.566921,0,0,0.76139283,0.46639267,0.080694288,0.23860718,0.5336073,0.1579129,128.011,78.413391,13.566921,40.116405,89.714012,26.549486,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,168.12741,0,0,0,168.12741,0,4,1,1,0,0,0,2.9607,0,18.491173,23.862217,0,0,16.78553,7.0012131,52.929554,0,81.054039,4.4243498,23.862217,16.78553,0,7.0012131,2.7567475,52.929554,18.491173,78.297287,29.43,0.68403846,4.4594316,2.479516,6.591548,168.12741,186.98917,19.249496,0,0,0,122.32842,26.549486,19.249496,188.013,158,13,50
OCCc1ccc(O)cc1,4-hydroxyphenethyl alcohol,,5.2199998,501-94-0,22.351931,1,1,0,0,2,0,6,0,20,2,4,10,8,27.21928,1.3609641,0,0,8,0,0,10,0,0,2,0,0,2.1695135,-2.4301,-0.69247532,0.74604273,2.4037821,-2.4634616,-0.68637466,0.73195058,2.4373507,-2.1802528,-0.56298834,0.8574425,2.6579304,10.93207,2,0.2,6,20,0,10,3,2,0.2,14,0,7.3973413,5.618042,4.7236147,5.3973413,4.8256984,3.2147551,2.6749206,3.5412414,0,0,0.78879994,7,0,-0.79875243,-0.41145143,0.15832596,2.1325917,-0.88429058,-0.33529133,0.10957906,2.2546504,-0.51501566,-0.25345543,0.23267668,2.405354,2.1871395,5.1525159,2.2190495,1.2185063,1.2181993,-1.2369435,0,3.2520597,3.9224434,-0.002846394,9.544467,14,1.019719,0.001699339,8.1000004,4,2.6508875,6.2298064,2.9756629,1.9185718,1.8537804,2,2,1,0,1.164,-0.85541999,3.98353,0,1,6,1,1,2,0,0,0,0.43355808,-0.43355808,0.43076462,0.50754285,31.616989,15.808495,8.458519,22.058474,0,0,0,33.825527,0,0,13.566921,13.566921,0,0,0.9023273,0.43886653,0.097672716,0.097672716,0.5611335,0,125.33493,60.95937,13.566921,13.566921,77.942474,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,138.90186,0,0,0,138.90186,0,4,0,1,0,0,0,0.92697001,50.770454,0,0,20.926258,3.185575,18.868406,0,70.572739,0,5.2434282,3.8896599,0,50.770454,0,8.4290028,0,89.441139,20.926258,0,40.459999,0.72192812,4.321928,2.4925668,6.2827125,138.90186,162.38084,0,0,0,0,111.76801,0,27.133842,138.166,127,10,44
O=C(O)CCCOc1ccccc1,4-phenoxybutyric acid,,2.54,6303-58-8,28.007517,1,0,0,1,3,0,6,0,25,2,5,13,9,35.102688,1.4041075,0,0,10,0,0,12,0,0,3,0,0,1.932528,-2.4982276,-0.60977298,0.62278128,2.5236259,-2.505975,-0.53079563,0.743725,2.5482187,-2.2755494,-0.4351441,0.7906481,2.7419353,15.992484,5,0.38461539,6,25,1,13,4,5,0.38461539,18,0,9.5186615,7.2717819,6.0080719,6.8115549,6.2876935,4.1847672,3.2642369,4.2247448,0,0,0.80013925,9,0,-0.78964978,-0.40280914,0.082156427,2.1985714,-0.88929349,-0.34047833,0.15362389,2.3008978,-0.5181728,-0.21605732,0.19305076,2.4474559,3.2099807,6.987072,4.160471,1.4036969,1.4609545,-1.7985091,0,4.2066345,4.9696527,-0.99234289,4.8874049,14,1.045959,2.9045844,11.076923,6.4533334,5.3333335,8.4107523,4.7759905,3.8616226,3.0899749,3,1,1,0,1.897,-1.5147901,5.0375061,0,1,6,1,1,5,0,0,0,0.74128079,-0.74128079,0.40679774,0.44567513,94.850967,8.458519,37.86697,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,2.503756,0.8340947,0.159752,0.086623847,0.16590531,0.84024799,0.079281464,154.74338,29.637598,16.070677,30.779177,155.88495,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,185.52255,0,0,0,185.52255,0,5,0,1,0,0,0.53846157,1.9302,10.999887,7.7454643,23.862217,46.311485,0,0,0,88.215919,37.736813,5.2434282,4.8806801,23.862217,10.999887,25.385227,5.2434282,0,125.95274,28.671722,0,46.529999,0.6193822,4.7004399,3.0139847,7.0271273,185.52255,210.09718,2.503756,0,0,0,141.17645,14.708499,29.637598,180.203,304,12,56
NCC=C,allylamine,,3.54,107-11-9,11.047551,1,1,0,0,1,0,0,0,11,1,2,4,3,13.647376,1.2406706,0,0,3,0,0,7,0,1,0,0,0,2.0979197,-2.3372314,-0.4249641,0.5119974,2.2256355,-2.5858843,-0.34302884,0.59290427,2.1763427,-2.0401936,-0.31594577,0.60177386,2.5158608,6.9924488,1,0.33333334,0,10,1,3,2,1,0.33333334,9,0,3.4142137,2.5689142,1.9915638,2.4142137,1.9142135,1.2247449,0.81649661,1.2071068,0,0,0.68146282,3,0,-0.83480352,-0.29776362,0.060268302,1.648194,-1.3631866,-0.1987399,0.14791417,1.6695703,-0.48673493,-0.16309564,0.13301967,1.9100072,2.0502975,1.5051906,0.7102589,-2.3644259,0.40655723,-0.27300525,0,0.69314706,1.7881569,0.99831456,14,4.2274489,1.0125246,3.8069422,4,3,4,3.1198249,2.0739059,2.2404239,1.6175559,1,2,1,0,0.035999998,0.22187001,1.8732376,0,1,0,1,0,1,0,0,0,0.13535284,-0.13535284,1,0.93257231,0,0,20.299505,0,0,0,0,45.216946,0,17.742489,0,0,0,0,1,0.75618827,0,0,0.24381173,0,83.258942,62.959435,0,0,20.299505,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,83.258942,0,0,0,83.258942,0,2,0,0,0,0,1,0.1311,32.897186,0,0,18.439579,0,0,0,17.643185,0,32.100792,1.92514,0,0,0,0,32.897186,17.643185,18.439579,32.100792,26.02,0.95443398,2.5849626,1.4591479,3.4464393,83.258942,73.430267,0,0,0,0,65.516449,0,17.742489,57.096001,10,1,10
O(C(C)C)C(C)C,diisopropylether,,1.59,108-20-3,20.697102,1,1,0,0,1,0,0,0,21,0,1,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,2.9532232,-2.6106184,-0.010568507,0.025440929,2.5557938,-2.5920353,0.10153278,0.123,2.5867352,-2.365896,0.1057,0.10601114,2.7927973,17.220898,2,0.33333334,0,20,0,6,4,2,0.33333334,20,0,5.8618073,5.5629487,5.1547008,5.1547008,3.1258976,2.7808056,2.309401,2.309401,0,0,0.67835915,4,0,-0.81885326,-0.17393765,-0.13455907,2.1711717,-0.83038396,-0.074586451,-0.037,2.2292454,-0.525792,-0.064370327,-0.054299999,2.3783424,1.4622165,1.976884,1.976884,1.2262613,1.2262613,-0.95312536,0,0,3.0762413,0,14,14,1,0,7,3.0612245,6,7,3.0612245,6,3.0612245,1,0,1,0,1.814,-1.04202,3.1379895,0,1,0,1,0,2,0,0,0,0.35871941,-0.35871941,0.32136539,1,117.6338,0,16.917038,0,0,0,0,0,0,0,0,0,0,2.503756,0.98173171,0.018268313,0.018268313,0.018268313,0.98173171,0,134.55084,2.503756,2.503756,2.503756,134.55084,0,0.5,1,0,0,0,0,1,0,0,0,1,0,137.0546,0,0,0,137.0546,0,2,0,0,0,0,0,1.8198,0,0,23.937187,0,0,0,0,0,0,133.30406,3.1357,10.999887,0,0,12.937299,0,0,0,133.30406,9.2299995,0.80309099,3.5849626,1.956067,5.2303886,137.0546,129.8206,2.503756,0,0,0,134.55084,0,2.503756,102.17699,48,4,26
OCc1ccccc1,benzyl alcohol,,3.23,100-51-6,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.1889248,-2.2986736,-0.64900392,0.69763994,2.2558029,-2.1678491,-0.53807992,0.68828928,2.4025686,-2.019145,-0.49986199,0.85431087,2.540606,8.745656,1,0.125,6,16,0,8,2,1,0.125,10,0,5.8199911,4.5410719,4.0938582,4.8199911,3.9318516,2.5804648,2.2642369,3.2247448,0,0,0.73169494,5,0,-0.78898138,-0.38949409,0.079447642,1.9876819,-0.77981281,-0.26386139,0.13864018,2.1390769,-0.49487352,-0.21605732,0.19305076,2.2759962,1.3079196,3.1544368,1.9492054,1.4822497,1.4822497,-1.3405465,0,3.0649529,3.2628379,0,14,14,1,0,6.125,3.1111112,1.8,4.3645353,2.0924079,1.1498824,1.1415485,1,1,1,0,1.3839999,-1.1559,3.3845012,0,1,6,1,1,1,0,0,0,0.21916687,-0.21916687,0.95176166,0.9817729,2.2085397,0,0,0,22.058474,0,0,79.042473,0,0,0,13.566921,0,0,0.69518745,0.79237032,0.11607921,0.30481255,0.20762971,0.18873334,81.251015,92.60939,13.566921,35.625397,24.267014,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,116.87641,0,0,0,116.87641,0,3,0,1,0,0,1,1.4453,25.385227,0,0,0,3.185575,0,0,88.215919,0,20.926258,3.2569799,0,25.385227,0,3.185575,0,109.14218,0,0,20.23,0.8112781,4,2.0596514,5.6422834,116.87641,136.77284,0,0,0,0,103.30949,0,13.566921,108.14,64,7,34
Brc1ccc(C(F)(F)F)cc1,4-bromobenzotrifluoride,,4.6399999,402-43-7,19.708172,0,0,1,1,0,0,6,0,15,0,0,11,11,26.196987,1.7464658,0,1,7,0,3,4,0,0,0,0,0,2.4274511,-2.1901999,-0.57891375,0.60553354,2.3470373,-2.0428905,-0.32033256,0.84597117,2.466424,-1.9721277,-0.28125647,0.89712191,2.5365269,9.2718277,0,0,6,15,0,11,2,1,0.090909094,9,0,8.4831276,6.9072556,3.809401,4.4831276,4.9990187,3.6202943,2.0713673,2.9216683,0,0,1.2282529,6,0,-0.72424161,-0.36947721,0.043905746,2.0063543,-0.55344468,-0.1518739,0.3031629,2.1953981,-0.46415842,-0.11012844,0.27802366,2.2820268,1.2114984,2.0177133,2.0177133,3.4322288,3.4322288,-3.0791967,0,3.1813581,3.8188581,0,14,14,1,0,9.090909,3.1640625,2.5,8.63064,2.9869525,2.3482358,2.343574,0,0,1,0,3.6387601,-3.5318201,3.9790845,0,1,6,1,1,0,0,0,0,0.54657245,-0.54657245,0.76582414,0.30345067,65.486183,2.2085397,0,0,0,0,9.0455017,43.624847,0,0,35.725906,0,0,0,0.9420498,0.50836217,0,0.057950187,0.4916378,0.057950187,147.04549,79.350754,0,9.0455017,76.740227,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,156.09099,0,0,0,156.09099,0,3,0,1,0,0,0,3.7794001,0,0,0,0,3.185575,3.0551045,7.7595162,70.572739,0,90.834435,3.9261,0,44.880341,10.81462,3.185575,0,70.572739,0,45.954094,0,0.68403846,4.4594316,2.3829169,6.5980496,156.09099,179.91002,0,0,0,0,156.09099,0,0,225.00699,152,13,54
O=C(O)CCCCCCCCCCC,n-dodecanoic acid,,4.7199998,143-07-7,38.727032,0,0,1,2,2,0,0,0,38,2,4,14,11,44.362595,1.1674367,0,0,12,0,0,24,0,0,2,0,0,2.8545282,-2.7229509,-0.33624494,0.31047317,2.6582742,-2.5544231,-0.27668908,0.30315164,2.827179,-2.4707992,-0.16735956,0.42282993,2.910706,27.194967,10,0.76923078,0,37,1,13,11,10,0.76923078,36,0,10.648418,9.4265299,8.5710678,8.6484184,6.7700558,5.9883909,5.5606604,5.615355,0,0,0.72041196,12,0,-0.8027702,-0.32086021,0.017135756,2.5327137,-0.87253541,-0.19792229,0.012818342,2.6746902,-0.53423727,-0.17178948,0.11750139,2.7459691,2.2712831,5.1246452,2.3172696,4.4874411,4.5670223,-4.2203002,0,0.95450443,5.9409838,-0.99028307,4.9917703,14,1.0562203,2.7625585,14,11.076923,13.090909,13.074988,10.287,12.105148,9.6073141,2,1,1,0,4.3740001,-4.4324899,6.0644407,0,1,0,1,0,10,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,171.68491,15.808495,0,0,0,0,14.708499,92.642426,0,13.566921,0,0,13.566921,0,0.87670732,0.11831493,0.059157465,0.12329269,0.88168508,0.064135224,201.06032,27.133842,13.566921,28.275419,202.20189,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,229.33574,0,0,0,229.33574,0,6,0,0,0,0,0,3.9919,0,7.7454643,23.862217,25.385227,0,0,0,0,188.68405,33.326015,5.9479799,23.862217,0,25.385227,0,0,188.68405,7.7454643,33.326015,37.299999,0.56466961,4.7004399,3.4139531,7.217494,229.33574,244.48511,0,0,0,0,187.49339,14.708499,27.133842,200.32199,444,11,52
Oc1cc2c(cc1)cccc2,2-naphthol,,5.7800002,135-19-3,23.736343,1,1,0,0,1,0,10,0,19,1,2,11,10,23.491343,1.2363864,0,0,10,0,0,8,0,0,1,0,0,1.97184,-2.2141881,-0.7180959,0.766451,2.1644719,-1.9955276,-0.6091466,0.83100832,2.4019568,-1.8652775,-0.55781209,0.93179619,2.5220423,8.745656,0,0,11,20,0,12,0,0,0,9,0,7.6817985,5.9886656,5.5414519,6.6817985,5.3601732,3.538991,3.3153841,4.7828231,0,0,0.73827481,6,0,-0.76526195,-0.42478648,0.11014568,2.1508515,-0.76166147,-0.29015294,0.16694099,2.3678677,-0.42996144,-0.23153542,0.23609814,2.4847724,0.84898692,3.7906506,1.9537879,2.4539158,2.4512849,-2.4355943,0,5.4732876,4.4398718,-0.010176292,8.9879684,14,1.0584548,0.006097826,7.6388888,3.1640625,1.6,5.0985627,2.0149336,0.97635752,0.9339332,1,1,1,0,2.8570001,-2.90081,4.5059628,0,1,11,1,2,0,0,0,0,0.18995439,-0.18995439,0.68905312,1,115.07654,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0,1,0.098954961,0,0,0.90104502,0,137.10197,13.566921,0,0,123.53506,0,0.5,1,0,0,0,0,1,0,0,0,1,0,137.10197,0,0,0,137.10197,0,3,0,2,0,0,1,2.5453999,25.385227,0,0,0,0,0,0,128.64822,0,5.2434282,4.5612798,0,25.385227,0,5.2434282,5.1459289,123.50229,0,0,20.23,0.71860999,4.5849624,2.2845867,6.6107807,137.10197,184.36089,0,0,0,0,123.53506,0,13.566921,144.17299,144,14,56
ClCC(O)CCl,1 3-Dichloro-2-propano,,2.24,96-23-1,14.442758,1,1,0,0,1,0,0,0,12,1,2,6,5,20.754887,1.729574,0,0,3,2,0,6,0,0,1,0,0,2.7541847,-2.4607089,-0.21492808,0.240233,2.4982693,-2.5920458,-0.11687428,0.50214189,2.4048824,-2.2299531,-0.067255802,0.52452636,2.7291732,7.3992419,2,0.40000001,0,11,0,5,4,2,0.40000001,11,0,4.9915638,4.7065644,1.9915638,1.9915638,2.8080604,2.6782629,0.81649661,0.81649661,0,0,1.1333731,4,0,-0.78591239,-0.26651204,-0.035386045,1.8451546,-0.92455143,-0.17536689,0.22221036,1.8511695,-0.50951928,-0.10872759,0.26432347,2.0826607,1.9714816,3.1705914,1.9201691,1.3159962,1.3159984,-1.0524378,0,0,2.5223358,-9.27E-06,12.03299,14,1.0001167,5.53E-06,6,3.2,3,9.6623602,5.7049551,5.8983135,9.1872215,1,1,1,0,0.82499999,-0.91856003,2.7424231,1,1,0,1,0,2,0,0,0,0.44219595,-0.44219595,0.41685236,0.49846259,0,0,36.239403,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0.88446677,0.61936128,0.11553323,0.11553323,0.38063872,0,103.86182,72.730812,13.566921,13.566921,44.697922,0,0.5,1,0,0,0,0,1,0,0,0,1,0,117.42873,0,0,0,117.42873,0,2,1,0,0,0,1,0.82489997,25.385227,0,6.4686494,38.366875,0,0,0,0,0,78.297287,2.7446799,0,25.385227,0,6.4686494,0,0,38.366875,78.297287,20.23,0.85240519,3.321928,1.8256052,4.7600174,117.42873,108.47089,0,0,0,0,103.86182,0,13.566921,128.98599,31,4,20
Clc1c([N+](=O)[O-])cc(Cl)cc1,2 5-Dichloronitrobenzene,,4.29,89-61-2,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.5185201,-2.0883682,-0.62273192,0.6431433,2.2191966,-1.9701356,-0.34633937,0.94450605,2.3822267,-1.8299766,-0.33221346,0.96784878,2.4751065,5.3756208,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,6.7635479,3.2320509,3.8533711,5.1090608,3.4606824,1.7380339,2.4663265,0,0,1.0747631,5,0,-0.70130557,-0.41171402,0.049058154,1.968037,-0.80907136,-0.15718871,0.36825091,2.1525011,-0.49085918,-0.11684863,0.41306776,2.2430339,3.3622584,1.6675041,1.6675041,3.3744593,3.3744593,-3.4193065,0,4.6902437,4.1781297,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.551239,3.3638031,2.0570023,2.6149712,3,0,1,0,3.0599999,-3.6436901,4.2138591,1,1,6,1,1,1,0,0,0,0.67442781,-0.67442781,0.4435384,0.38295445,31.616989,24.356276,4.5197463,0,0,6.6995511,0,0,59.163895,0,0,0,33.931049,0,0.74651426,0.58079976,0.21168867,0.25348577,0.41920024,0.04179709,119.65691,93.09494,33.931049,40.6306,67.192558,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,160.28751,0,0,0,160.28751,0,3,1,1,0,0,0,2.9015999,0,7.0856161,0,50.935009,0,0,7.0012131,52.929554,0,81.054039,4.3116398,7.0856161,0,50.935009,7.0012131,2.7567475,52.929554,0,78.297287,45.82,0.68403846,4.4594316,2.2397416,6.6242061,160.28751,175.8313,0,0,0,0,126.35645,33.931049,0,192.00099,148,14,52
Nc1c(C)ccc(N)c1,2 4-diaminotoluene,,3.0999999,95-80-7,21.187929,1,1,0,0,0,0,6,0,19,2,2,9,7,25.839857,1.3599925,0,0,7,0,0,10,0,2,0,0,0,2.4091668,-2.332016,-0.33505887,0.40079871,2.2579618,-2.3836191,-0.17753583,0.5607807,2.4239662,-2.009397,-0.1452086,0.58469623,2.5901039,9.6120701,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.3867512,4.2320509,4.8533711,4.1983771,2.8153841,2.2380338,3.0436769,0,0,0.75027812,5,0,-0.81537527,-0.31853107,-0.03607107,2.0943379,-1.3402529,-0.17091212,0.11460887,2.2546065,-0.47841305,-0.12663911,0.11593403,2.4079034,2.0673122,5.3362813,0.4161776,0.80206782,0.80206782,-1.1525674,0,3.547359,3.8113754,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.6048775,1.651888,0.96948564,0.84519351,2,4,1,0,0.89499998,-0.98711002,3.7282121,1,1,6,1,1,0,0,0,0,0.21192533,-0.21192533,0.33529669,0.47513068,61.02544,13.399102,0,0,0,0,0,18.017035,0,35.484978,0,0,0,0,1,0.41822445,0,0,0.58177555,0,127.92655,53.502014,0,0,74.424538,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.92655,0,0,0,127.92655,0,3,0,1,0,0,0,1.15942,65.794373,0,0,0,3.185575,0,0,52.929554,0,38.839512,4.00038,0,0,0,3.185575,5.513495,118.72393,0,33.326015,52.040001,0.7642045,4.1699252,2.0374763,6.0213828,127.92655,149.39926,0,0,0,35.484978,92.441574,0,35.484978,122.171,84,10,42
FC(F)(F)c1ccc(C=CC(=O)O)cc1,trans-p-(trifluoromethyl)cinnamic acid,,3.8299999,16642-92-5,25.542551,0,0,1,1,2,0,6,0,22,2,4,15,12,38.481842,1.7491747,0,0,10,0,3,7,0,0,2,0,0,2.258687,-2.2283242,-0.64635634,0.69997668,2.3510132,-2.1003168,-0.53807992,0.80591482,2.4674513,-1.9823039,-0.49986199,0.85431087,2.558907,12.219449,2,0.13333334,6,22,2,15,2,3,0.2,14,0,11.474691,7.4534569,5.4641018,6.4746914,6.8928652,3.9767284,2.9820509,4.2381649,0,0,0.96043873,9,0,-0.74444503,-0.39211887,0.080712296,2.1562028,-0.87125212,-0.26386139,0.26019999,2.3016033,-0.46424848,-0.21605732,0.19305076,2.4316218,3.2191916,6.0766258,3.2930689,2.5123253,2.7002678,-2.7591093,0,5.1444864,4.8661456,-0.99323946,4.8329263,14,1.0413496,2.9788296,13.066667,5.3650794,4.5714288,9.3389025,3.7329276,3.111099,2.3240964,2,1,1,0,3.1617601,-2.9166501,4.8791356,0,1,7,1,1,2,0,0,0,0.89857674,-0.89857674,0.46582332,0.28557241,49.634022,18.017035,0,0,0,0,23.754002,31.616989,0,13.566921,35.725906,0,13.566921,0,0.79922229,0.50826246,0.072986819,0.20077771,0.49173754,0.1277909,148.56087,94.476738,13.566921,37.320923,91.40506,23.754002,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,185.88179,0,0,0,185.88179,0,5,0,1,0,0,0,3.1147001,0,7.7454643,23.862217,25.385227,6.37115,0,7.7595162,88.215919,17.643185,44.880341,4.8230801,23.862217,44.880341,33.144741,6.37115,0,88.215919,25.388649,0,37.299999,0.56650949,4.9068904,3.0150464,7.4632802,185.88179,217.71507,0,0,0,0,144.03946,14.708499,27.133842,216.15799,412,18,72
O=C(c1ccc(N)cc1)c1ccccc1,4-aminobenzophenone,,4.0300002,1137-41-3,32.116722,1,1,0,0,1,0,12,0,26,1,2,15,12,36.051968,1.3866142,0,0,13,0,0,11,0,1,1,0,0,1.828325,-2.247134,-0.64665914,0.70082814,2.235043,-2.3297808,-0.53807992,0.80591482,2.3414214,-1.9077959,-0.49986199,0.85431087,2.5686731,12.323277,2,0.125,12,27,1,16,0,2,0.125,14,0,10.673362,8.1817513,7.1961522,8.6733618,7.2708569,4.7248502,4.2320509,6.1161566,0,0,0.74520177,9,0,-0.81292266,-0.38648647,0.081267804,2.242842,-1.3342761,-0.26386139,0.16445385,2.3628957,-0.40732685,-0.21605732,0.19305076,2.5549297,2.6285927,6.0554008,2.9694726,2.7986555,2.7986555,-3.2162211,0,7.4974551,6.0670848,0,14,14,1,0,11.484375,5.3650794,2.9822485,7.2591925,3.2663958,1.7601017,1.5807598,2,2,1,0,2.7490001,-3.17857,6.0967531,1,1,12,1,2,2,0,0,0,0.386971,-0.386971,0.5053249,0.74055403,146.69353,6.6995511,0,8.458519,0,0,0,0,0,17.742489,0,0,13.566921,0,0.92976367,0.16208971,0.070236333,0.070236333,0.83791029,0,179.59409,31.30941,13.566921,13.566921,161.85161,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,193.16101,0,0,0,193.16101,0,5,1,2,0,0,0.86666667,2.4998,32.897186,5.6876111,0,0,30.233366,0,0,158.78867,0,2.7567475,6.0728898,23.862217,0,0,6.37115,2.7567475,191.68585,5.6876111,0,43.09,0.59002918,5,2.8773861,7.494626,193.16101,249.79678,13.566921,0,0,17.742489,153.39308,8.458519,31.30941,197.237,378,20,74
ClC(Cl)c1c(Cl)cccc1,4-chloro-1' 1' 1'-trichlorotoluene,,4.5,5216-25-1,22.193966,0,0,1,1,0,0,6,0,15,0,0,10,9,22.587347,1.5058231,0,0,7,3,0,5,0,0,0,0,0,2.4412818,-2.2303617,-0.56787544,0.61651182,2.2672162,-2.0289271,-0.41504258,0.76815981,2.5017157,-1.9199495,-0.3897112,0.80007327,2.5810494,6.7260351,1,0.1,6,15,0,10,2,1,0.1,9,0,7.5604777,7.2884316,3.8867514,4.5604777,4.7152143,3.9922795,2.1160254,2.9831634,0,0,1.0215828,5,0,-0.74102914,-0.35936311,0.056519058,1.9761046,-0.54772234,-0.21021873,0.41481221,2.2137504,-0.41026008,-0.16318551,0.38505977,2.3049486,0.88336861,1.5334992,1.5334992,3.8969967,3.8969967,-3.52162,0,3.2888765,4.3266845,0,14,14,1,0,8.1000004,3.4082839,1.9911112,9.73248,4.1838269,2.486984,4.0719013,0,0,1,0,3.77036,-3.50402,4.5767374,1,1,6,1,1,1,0,0,0,0.26792401,-0.26792401,0.67779827,0.34375152,33.825527,4.5197463,0,6.8309531,0,0,0,31.616989,88.745842,0,0,0,0,0,1,0.72709626,0,0,0.27290374,0,165.53906,120.36283,0,0,45.176228,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,165.53906,0,0,0,165.53906,0,3,1,1,0,0,0.89999998,3.9117,0,0,0,0,3.185575,0,3.5006065,70.572739,5.0408592,117.44593,4.6009998,0,0,0,11.72704,0,70.572739,0,117.44593,0,0.72192812,4.321928,2.1508632,6.3392239,165.53906,186.41267,0,0,0,0,158.7081,6.8309531,0,195.476,114,12,46
Clc1c(N)cccc1,2-Chloroaniline,,3.6500001,95-51-2,17.840757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.3570278,-2.2056377,-0.61380279,0.65177876,2.1369517,-2.3195913,-0.43351904,0.84007442,2.3416693,-1.8532686,-0.41066784,0.87120628,2.4912779,6.319242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.0206447,3.309401,3.9831276,3.8045304,2.6829722,1.8273503,2.6498299,0,0,0.8685075,4,0,-0.80664098,-0.37783164,0.062006153,1.8970643,-1.3342063,-0.20459056,0.27074036,2.1009734,-0.40545639,-0.17183983,0.28122684,2.2272799,1.2984447,3.1432679,0.52337748,1.8638211,1.8638211,-1.883273,0,3.5111794,3.4248266,0,14,14,1,0,6.125,2.52,1.4876033,4.9640274,1.9722414,1.1288815,1.2237825,1,2,1,0,1.824,-1.84005,3.5121439,1,1,6,1,1,0,0,0,0,0.18066953,-0.18066953,0.4458434,0.5508303,63.233978,11.219297,0,0,0,0,0,0,47.324436,0,0,0,0,0,1,0.38861328,0,0,0.61138672,0,121.77771,47.324436,0,0,74.453278,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,121.77771,0,0,0,121.77771,0,3,0,1,0,0,0,1.9222,32.897186,0,0,0,0,0,3.5006065,70.572739,0,41.905392,3.5864401,0,0,0,3.5006065,2.7567475,103.46992,0,39.148643,26.02,0.8112781,4,1.8352377,5.6729054,121.77771,139.92509,0,0,0,17.742489,104.03522,0,17.742489,127.574,60,8,36
N(c1ccc(N)cc1)c1ccccc1,4-aminodiphenylamine,,5.8499999,101-54-2,31.321516,0,0,1,1,0,0,12,0,26,2,2,14,12,34.172333,1.3143204,0,0,12,0,0,12,0,2,0,0,0,1.7021753,-2.3128896,-0.64499444,0.7023223,2.2137585,-2.3292696,-0.53807992,0.80591482,2.4142823,-1.9417856,-0.49986199,0.85431087,2.5835612,13.118484,2,0.13333334,12,27,0,15,0,2,0.13333334,15,0,9.8031187,7.7735028,6.6961522,8.0960121,6.8433366,4.5207257,3.7320509,5.4494896,0,0,0.72760844,9,0,-0.81473237,-0.38438159,0.082186081,2.2200875,-1.3342721,-0.26386139,0.16445385,2.411864,-0.4071652,-0.21605732,0.19305076,2.5493534,1.067781,5.5999503,1.5300739,2.8211291,2.8211291,-2.9614091,0,6.8167906,5.8429699,0,14,14,1,0,10.515555,5.1855955,3.2727273,6.6259599,3.1365955,1.9179566,1.484497,2,3,1,0,2.6159999,-2.7260799,5.8075304,1,1,12,1,2,2,0,0,0,0.26787215,-0.26787215,0.26168877,0.62520468,142.27646,20.098654,0,0,0,0,0,0,0,17.742489,5.6825762,0,0,0,1,0.12607667,0,0,0.87392336,0,185.80017,23.425066,0,0,162.37511,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,185.80017,0,0,0,185.80017,0,5,0,2,0,0,1,3.0123999,32.897186,18.01075,0,0,0,0,0,158.78867,0,8.2702427,6.05791,0,0,0,0,26.280993,191.68585,0,0,38.049999,0.61744827,4.9068904,2.9010313,7.2713346,185.80017,236.59154,0,0,0,23.425066,162.37511,0,23.425066,184.24199,329,16,68
c12c3c4c5c6c1c1ccc2ccc3ccc4ccc5ccc6cc1,Coronene,,3.49,191-07-1,50.241516,0,0,2,2,0,0,24,0,36,0,0,24,24,33.058651,0.91829586,0,0,24,0,0,12,0,0,0,0,0,1.4178978,-2.3105693,-0.79118925,0.82020688,2.2756448,-2.0552218,-0.64517033,0.96356416,2.5408707,-1.9152936,-0.58228689,1.0386745,2.6832299,13.118484,0,0,30,42,0,30,0,0,0,12,0,15.413485,12.928204,12.928204,15.413485,11.898979,8.4641018,8.4641018,11.898979,0,0,0.72666752,7,0,-0.74947727,-0.4787541,0.13896476,2.788285,-0.52249855,-0.30389211,0.2492485,3.0366089,-0.38254797,-0.22840819,0.30877602,3.1721635,0,3.6117675,3.6117675,6.7557635,6.7557635,-9.4913263,0,13.554321,9.6682539,0,14,14,1,0,14.106667,4.8315973,1.6706114,9.1689739,3.0756569,1.0475682,1.1750258,0,0,1,1,7.2579999,-11.00666,9.5973749,1,1,30,0,7,0,2,0,0,0,0,0,0,216.20441,0,0,0,0,0,0,216.20441,0,0,0,0,0,0,1,0,0,0,1,0,216.20441,0,0,0,216.20441,0,0.2857143,0.40000001,0,0,0,0,1,0,0,0,1,0,216.20441,0,0,0,216.20441,0,5,0,7,0,0,0,6.9191999,0,0,0,0,0,0,0,242.59378,0,0,10.5036,0,0,0,0,30.875572,211.71822,0,0,0,0.48206615,5.9068904,2.6886578,8.9501305,216.20441,396.69312,0,0,0,0,216.20441,0,0,300.35999,1002,57,156
O=[N+]([O-])c1c(OC)cccc1,2-Nitroanisole,,3.5,91-23-6,20.493551,1,1,0,0,0,0,6,0,18,0,0,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4881821,-2.2233591,-0.55590373,0.59706122,2.2654364,-2.245887,-0.4705151,0.70030314,2.3977852,-1.9743121,-0.40459406,0.75061703,2.5039442,10.824449,2,0.18181819,6,18,1,11,1,2,0.18181819,11,0,8.2675848,5.9813595,4.309401,4.9831276,5.2532187,3.0284779,1.8273503,2.6498299,0,0,0.87365574,5,0,-0.77347833,-0.42458174,0.046364412,2.0717418,-0.88702947,-0.25404403,0.14542654,2.2070279,-0.49159774,-0.19215792,0.17446874,2.3133559,3.6939054,3.5358572,3.5358572,1.8852123,1.8852123,-2.1207781,0,4.4478059,3.9708087,0,14,14,1,0,9.090909,4.1326532,2.2145329,6.4386897,2.8132565,1.4544272,1.6466987,4,0,1,0,1.795,-2.2254901,3.9411714,1,1,6,1,1,2,0,0,0,0.83842599,-0.83842599,0.36947259,0.38397911,47.425484,19.836529,0,44.116947,0,0,6.6995511,0,0,0,0,0,33.931049,2.503756,0.7208373,0.23580365,0.23580365,0.2791627,0.76419634,0.043359052,111.37896,36.434803,36.434803,43.134354,118.07851,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,154.51332,0,0,0,154.51332,0,3,1,1,0,0,0.090909094,1.6034,10.999887,7.0856161,0,50.935009,0,35.383869,0,70.572739,0,8.0001755,3.9648399,7.0856161,10.999887,50.935009,5.2434282,2.7567475,70.572739,0,35.383869,55.049999,0.68403846,4.4594316,2.2482128,6.6247077,154.51332,167.20659,0,0,0,0,118.07851,36.434803,0,153.13699,150,14,50
c12c3c4ccc1cccc2ccc3ccc4,pyrene,,4.1399999,129-00-0,34.82793,0,0,1,1,0,0,16,0,26,0,0,16,16,24.992151,0.9612366,0,0,16,0,0,10,0,0,0,0,0,1.6906068,-2.2682705,-0.70307648,0.74569851,2.220521,-2.0286336,-0.58353943,0.86310899,2.4688504,-1.8888793,-0.53794044,0.92142028,2.6123574,10.93207,0,0,19,29,0,19,0,0,0,10,0,10.53517,8.7735023,8.7735023,10.53517,7.932653,5.559401,5.559401,7.932653,0,0,0.70534575,7,0,-0.75072604,-0.42553714,0.10513134,2.467598,-0.53594184,-0.28386453,0.19766244,2.6995189,-0.39450547,-0.22492266,0.23777489,2.8343394,0,2.7825222,2.7825222,4.5442023,4.5442023,-6.1331711,0,8.7613831,6.5784307,0,14,14,1,0,9.9722996,3.75,1.4444444,6.4366078,2.3415258,0.87958246,0.94196779,0,0,1,0,4.9120002,-6.4700198,6.6267285,1,1,19,1,4,0,1,0,0,0,0,0,0,171.33618,0,0,0,0,0,0,171.33618,0,0,0,0,0,0,1,0,0,0,1,0,171.33618,0,0,0,171.33618,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,171.33618,0,0,0,171.33618,0,4,0,4,0,0,0,4.5840001,0,0,0,0,0,0,0,191.86963,0,0,7.0145998,0,0,0,0,15.437786,176.43184,0,0,0,0.60591632,5.2479277,2.4580128,7.7460551,171.33618,272.45645,0,0,0,0,171.33618,0,0,202.256,362,30,94
O=Cc1ccc(CC)cc1,4-ethylbenzaldehyde,,4.7800002,4748-78-1,23.309931,1,1,0,0,1,0,6,0,20,0,1,10,8,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.2184741,-2.4210563,-0.49525324,0.48695791,2.3673449,-2.3148537,-0.32012165,0.57980597,2.4801836,-2.1587241,-0.31729081,0.63402092,2.6441429,11.89007,2,0.2,6,20,1,10,2,2,0.2,13,0,7.3973413,6.0021062,5.5938582,6.3973413,4.8637033,3.4064047,3.1707025,4.1565967,0,0,0.71391344,7,0,-0.77475256,-0.34991097,0.010531887,2.1374919,-0.77314878,-0.20453806,0.097302571,2.2595499,-0.51282316,-0.1757247,0.12227816,2.4246106,1.6418937,2.8815265,2.8815265,2.8006632,2.8006632,-2.6082191,0,3.9672735,4.1229339,0,14,14,1,0,8.1000004,4,2.2857144,5.5951948,2.6337521,1.4463648,1.4736356,1,0,1,0,2.6059999,-2.3801301,4.2494531,0,1,6,1,1,2,0,0,0,0.31365669,-0.31365669,0.74652052,0.9027217,79.042473,0,0,0,22.058474,0,0,33.825527,0,0,0,0,13.566921,0,0.76008767,0.31915528,0.091363795,0.23991232,0.68084472,0.14854851,112.868,47.392448,13.566921,35.625397,101.10094,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,4,1,1,0,0,0.80000001,2.06147,0,0,20.14522,0,30.233366,18.868406,0,70.572739,0,33.326015,4.12075,23.862217,0,0,6.37115,0,89.441139,0,53.471233,17.07,0.72192812,4.321928,2.4572477,6.2873545,148.49339,173.82779,13.566921,0,0,0,112.868,22.058474,13.566921,134.17799,125,11,44
Clc1c(Cl)cccc1[N+](=O)[O-],2 3-dichloronitrobenzene,,5.1300001,3209-22-1,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.5577297,-2.0893581,-0.62317067,0.64360881,2.2200794,-1.9723825,-0.36500829,0.94561416,2.3875656,-1.8311943,-0.34856561,0.96963501,2.4767761,5.3756208,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,6.7635479,3.2320509,3.8533711,5.1258979,3.4666655,1.7440169,2.4831634,0,0,1.0747631,5,0,-0.71033317,-0.41196463,0.050989851,1.9684734,-0.80907226,-0.18883932,0.33529219,2.1546242,-0.49083778,-0.13159956,0.39226654,2.2437654,3.3297095,1.4056385,1.4056385,3.457957,3.457957,-3.4792473,0,4.6913857,4.1782827,0,14,14,1,0,9.090909,3.5999999,1.9753087,8.551239,3.3638031,1.8347952,2.6149712,3,0,1,0,3.0209999,-3.6436901,4.2175975,1,1,6,1,1,1,0,0,0,0.67265308,-0.67265308,0.44468784,0.38396481,31.616989,24.356276,4.5197463,0,0,6.6995511,0,0,59.163895,0,0,0,33.931049,0,0.74651426,0.58079976,0.21168867,0.25348577,0.41920024,0.04179709,119.65691,93.09494,33.931049,40.6306,67.192558,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,160.28751,0,0,0,160.28751,0,3,1,1,0,0,0,2.9015999,0,7.0856161,0,50.935009,0,0,7.0012131,52.929554,0,81.054039,4.3116398,7.0856161,0,50.935009,7.0012131,2.7567475,52.929554,0,78.297287,45.82,0.68403846,4.4594316,2.2090006,6.6298118,160.28751,175.8313,0,0,0,0,126.35645,33.931049,0,192.00099,146,15,52
Oc1c(CC)cccc1,2-ethylphenol,,3.49,90-00-6,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.3545578,-2.4182484,-0.52463424,0.59282392,2.3747733,-2.3076003,-0.42702791,0.68458807,2.5054522,-2.1602502,-0.3999829,0.72325492,2.6450026,10.93207,1,0.11111111,6,19,0,9,2,1,0.11111111,13,0,6.6902347,5.4637213,5.0165076,5.6902347,4.342535,3.1116173,2.8880105,3.7651849,0,0,0.72174352,5,0,-0.7680552,-0.33473882,0.061749335,2.1129823,-0.76216638,-0.22294448,0.13914606,2.2775416,-0.51294446,-0.18287027,0.16060567,2.391566,0.87327635,3.3737528,1.5816438,2.0945244,2.0942798,-1.8035944,0,3.251956,3.7423325,-0.002605647,9.5829515,14,1.018271,0.001555422,7.1111112,3.2396693,1.704142,5.2900672,2.3085144,1.1641033,1.3569107,1,1,1,0,2.369,-1.69862,3.8227386,0,1,6,1,1,1,0,0,0,0.19270828,-0.19270828,0.65840662,0.98743749,79.042473,0,8.458519,0,0,0,0,31.616989,0,0,13.566921,0,0,0,1,0.34053543,0,0,0.6594646,0,132.68491,45.18391,0,0,87.500992,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,1,1.9545701,25.385227,0,0,0,3.185575,18.868406,0,70.572739,0,38.569443,3.7484801,0,25.385227,0,8.4290028,0,89.441139,0,33.326015,20.23,0.7642045,4.1699252,2.0751474,6.0174446,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,86,10,40
N(C)(C)c1ccc(N(C)C)cc1,N N N' N'-(CH3)4-1'4-phenylenediamine (HCl)2,,4.0799999,637-01-4,30.468687,1,1,0,0,0,0,6,0,28,0,0,12,10,35.386658,1.2638092,0,0,10,0,0,16,0,2,0,0,0,2.3220382,-2.4986646,-0.42967138,0.38792413,2.3725319,-2.5494888,-0.39575794,0.48363081,2.446389,-2.1666455,-0.2151283,0.59137356,2.7070205,21.451311,2,0.16666667,6,28,0,12,2,2,0.16666667,22,0,9.1378279,8.2038279,7.309401,7.9831276,5.6090608,4.057435,1.8213673,2.6329932,0,0,0.68837631,7,0,-0.84686184,-0.38123751,-0.088366091,2.2978816,-0.98177296,-0.26386139,0.070743091,2.4178345,-0.48055503,-0.14397041,0.10736875,2.6025338,2.4318597,3.3227043,3.3227043,2.0287282,2.0287282,-2.1869583,0,3.5262587,5.1716995,0,14,14,1,0,10.083333,4.296875,2.7777777,7.3753104,3.043287,1.9178169,1.8704321,2,0,1,0,1.7359999,-1.2397,5.1514149,0,1,6,1,1,2,0,0,0,0.49873382,-0.49873382,0.18886279,0.5,76.63308,135.59784,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,212.23093,0,0,0,212.23093,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,212.23093,0,0,0,212.23093,0,4,0,1,0,0,1,1.8186001,6.2486277,0,0,0,0,131.58875,0,70.572739,0,5.513495,5.5096002,0,0,6.2486277,0,5.513495,70.572739,0,131.58875,6.48,0.65002245,4.5849624,2.6133058,6.8320513,212.23093,215.17882,0,0,0,0,212.23093,0,0,164.252,206,15,56
S(=O)(=O)(N)c1ccccc1,benzene sulfonamide,,2.8,1998/10/2,20.831551,1,1,0,0,2,0,6,0,17,1,3,10,6,32.325607,1.9015064,0,0,6,0,0,7,0,1,2,0,1,2.4284251,-2.3193588,-0.58830255,0.67205012,2.3462989,-2.5719273,-0.49896938,0.76054215,2.336565,-1.9624202,-0.46343958,0.80676579,2.715883,13.468449,1,0.1,6,17,0,10,2,1,0.1,11,0,7.612884,6.005343,3.3867514,4.112884,4.6051717,4.2301626,1.9106836,2.8164966,0,0,0.94029486,5,0,-0.77475828,-0.38449502,0.080576956,2.0761304,-1.3482598,-0.40604129,0.15485774,2.1230364,-0.41813272,-0.1986234,0.18096235,2.3622377,4.0741782,9.1537561,2.6344256,0.093693011,0.09312503,-1.1426697,1.4263966,3.0648508,3.9716907,-0.000480927,10.317712,14,1.0041636,0.000286781,8.1000004,2.9387755,2.2857144,7.3909326,2.6515205,2.0433736,1.959721,3,2,1,0,0.33399999,-1.61149,3.9834521,0,1,6,1,1,1,0,0,0,0.56889302,-0.56889302,0.52427572,0.41775826,57.531094,0,31.616989,0,0,4.1846013,0,0,20.13512,0,0,32.016521,0,0,0.75116819,0.35846916,0.22006854,0.24883178,0.64153087,0.028763244,109.2832,52.151642,32.016521,36.201126,93.33268,4.1846013,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.48433,0,0,0,145.48433,0,3,0,1,0,0,0.69999999,0.33399999,31.291433,48.171688,6.6407428,0,0,1.5507339,0,88.215919,0,0,3.7815199,48.171688,0,1.5507339,0,31.291433,88.215919,0,6.6407428,60.16,0.72192812,4.321928,2.1811337,6.3317261,145.48433,159.67012,32.016521,0,0,20.13512,83.227074,10.105608,52.151642,157.19299,114,11,48
Cc1c(C)ccc2c1nccc2,7 8-dimethylquinoline,,4.3000002,20668-35-3,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.0632403,-2.3413055,-0.48631957,0.53334439,2.3007171,-2.1923954,-0.39251301,0.63538057,2.4567909,-2.0483737,-0.3174313,0.70121229,2.6129651,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7876935,4.0978312,3.6160254,4.8794456,0,0,0.70182788,6,0,-0.75808996,-0.35668311,0.014127293,2.2793589,-0.70649922,-0.24978589,0.10576095,2.4399006,-0.47874469,-0.16885069,0.15002006,2.593241,2.0970776,2.8014688,2.8014688,2.8490546,2.8746171,-2.960089,0,5.2783828,5.0199213,0.058522206,14,8.2064896,1.2496729,0.035951424,8.5917158,3.3950617,1.5625,5.8860607,2.23598,0.99733734,1.0967596,1,0,1,0,3.0418,-2.60781,5.0998945,0,1,11,1,2,0,0,0,0,0.28113332,-0.28113332,0.35148683,0.86850643,108.45092,26.999058,0,0,0,0,0,20.225574,0,0,0,5.6825762,0,0,0.96478283,0.16056302,0.035217166,0.035217166,0.83943695,0,155.67555,25.90815,5.6825762,5.6825762,135.44998,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.16666667,2.85164,0,16.78553,0,0,6.37115,0,0,92.504196,0,66.652031,5.1216998,0,16.78553,0,6.37115,4.7171016,87.787094,0,66.652031,12.89,0.68129086,4.7004399,2.2885394,6.885026,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,178,18,62
[Hg](c1ccccc1)c1ccccc1,diphenyl mercury,,6.4499998,587-85-9,33.48793,0,0,1,1,0,0,12,0,23,0,0,13,12,27.803095,1.2088301,0,0,12,0,0,10,0,0,0,0,0,1.7073818,-2.2243309,-0.65220702,0.69480628,2.1656399,-2.2852552,-0.53807992,0.80591482,2.2266245,-1.904518,-0.49986199,0.85431087,2.4879954,18.812071,2,0.14285715,12,24,0,14,0,2,0.14285715,12,0,8.9328747,12.978339,6.7735028,8.2257681,6.4494896,10.026204,3.8213673,5.6329932,0,0,1.4682605,8,0,-0.77301657,-0.3935768,0.077843972,2.1242969,-0.99346972,-0.27305964,0.15686515,2.1927781,-0.44214311,-0.21605732,0.19305076,2.4299438,0,2.0842977,2.0842977,3.8065767,3.8065767,-4.2465072,0,6.1299071,6.3668723,0,14,14,1,0,9.5510206,5.0242214,3,9.4121075,4.9447136,2.9492874,3.5800133,0,0,1,0,3.2,-3.1263399,6.7044268,0,1,12,1,2,2,0,0,0,0.25255376,-0.25255376,1,0.33564371,0,0,0,0,0,19.004839,0,158.08495,21.255119,0,0,0,0,0,0.90418285,0.90418285,0,0.095817126,0.095817126,0.095817126,179.34007,179.34007,0,19.004839,19.004839,19.004839,0.5,1,0,0,0,0,1,0,0,0,1,0,198.34491,0,0,0,198.34491,0,4,1,2,0,0,0,1.7199,23.870192,0,17.449884,0,0,0,0,176.43184,0,0,5.2151999,17.449884,0,0,0,23.870192,176.43184,0,0,0,0.64772749,4.8073549,2.7657692,7.0620117,198.34491,234.78394,0,0,0,0,179.34007,19.004839,0,354.80399,264,14,62
OCCCCCCO,1 6-hexanediol,,2.8599999,629-11-8,21.499102,1,0,0,1,2,0,0,0,22,2,4,8,6,27.294752,1.2406706,0,0,6,0,0,14,0,0,2,0,0,2.5300605,-2.6498566,-0.68440545,0.73746443,2.6043503,-2.565537,-0.64569932,0.58253521,2.7192569,-2.4093614,-0.57008219,0.83191425,2.8437583,15.304898,5,0.71428573,0,21,0,7,7,5,0.71428573,21,0,6.2426405,5.1370678,4.2426405,4.2426405,3.9142137,3.1324556,2.5,2.5,0,0,0.78055644,7,0,-0.80419731,-0.39945078,0.1456342,2.2270758,-0.87547666,-0.30466884,-0.000958338,2.3108966,-0.53058368,-0.25094435,0.23416877,2.4320362,2.664319,4.2786012,2.0819683,0.50204718,0.50204718,-0.33510676,0,0,3.2563384,0,14,14,1,0,8,7,7.1999998,8,7,7.1999998,7,2,2,1,0,0.67000002,0.00746,3.3562949,0,1,0,1,0,5,0,0,0,0.44085199,-0.44085199,0.4130716,0.5,63.233978,0,0,44.116947,0,0,0,0,0,0,0,27.133842,0,0,0.79823858,0.20176145,0.20176145,0.20176145,0.79823858,0,107.35093,27.133842,27.133842,27.133842,107.35093,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,4,0,0,0,0,1,0.53140002,50.770454,0,0,41.852516,0,0,0,0,75.473625,0,3.2639599,0,50.770454,0,0,0,75.473625,41.852516,0,40.459999,0.75787848,3.8073549,2.6100054,5.5676222,134.48477,133.32027,0,0,0,0,107.35093,0,27.133842,118.17599,84,5,26
FC(F)(F)c1ccc(CC#N)cc1,p-(trifluoromethyl)phenylacetonitrile,,6.2199998,2338-75-2,22.611757,0,0,1,1,1,0,6,0,19,0,1,13,11,31.916636,1.6798229,0,0,9,0,3,6,0,1,0,0,0,2.3289728,-2.27228,-0.55383861,0.42818582,2.3660133,-2.1889746,-0.44529599,0.50546128,2.4724817,-2.0221686,-0.24459121,0.71410006,2.5832591,10.828242,1,0.07692308,6,19,0,13,2,3,0.23076923,12,1,9.8973408,6.5976148,5.0165076,5.8973413,6.0370235,3.5690274,2.7784741,3.8299165,0,0,0.91902691,8,0,-0.74077731,-0.3868854,0.080371201,2.1387215,-0.70093149,-0.26386139,0.26019999,2.2717676,-0.46683618,-0.18301164,0.19305076,2.3937132,2.7445953,3.5382128,3.5382128,2.6429052,2.6429052,-2.7059646,0,4.1632404,4.2517447,0,14,14,1,0,11.076923,4.4814816,3.3240998,7.6352239,2.9819505,2.1458898,1.7513738,1,0,1,0,2.5887599,-2.8538301,4.3543768,0,1,6,1,1,2,0,0,0,0.70671725,-0.70671725,0.59228462,0.27664974,31.616989,22.508045,15.808495,0,0,0,9.0455017,33.825527,0,0,53.468395,0,0,0,0.94559848,0.52500373,0,0.054401521,0.47499624,0.054401521,157.22745,87.293922,0,9.0455017,78.979034,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,166.27296,0,0,0,166.27296,0,4,0,1,0,0,0.15384616,3.0829539,0,0,0,47.661102,6.37115,18.868406,7.7595162,70.572739,0,44.880341,4.0878,0,75.939697,7.7595162,22.972897,0,89.441139,0,0,23.790001,0.6193822,4.7004399,2.7700186,7.0582304,166.27296,194.88002,17.742489,0,0,0,128.23096,20.299505,17.742489,185.14799,262,16,62
c12c3c(ccc1cc1c(c2)cccc1)cccc3,Benz[a]anthracene,,5.8899999,56-55-3,39.681515,0,0,1,1,0,0,18,0,30,0,0,18,18,29.128517,0.9709506,0,0,18,0,0,12,0,0,0,0,0,1.525618,-2.2562532,-0.65553254,0.69625366,2.2051065,-2.0209439,-0.51797044,0.82975143,2.4481933,-1.8812859,-0.47184426,0.89222109,2.5919845,13.118484,0,0,21,33,0,21,0,0,0,12,0,11.949383,9.9282036,9.9282036,11.949383,8.9158163,6.2200847,6.2200847,8.9158163,0,0,0.69851387,9,0,-0.75372416,-0.41756469,0.081119396,2.4790857,-0.54094225,-0.26382577,0.17752272,2.7055688,-0.39791119,-0.20214468,0.2206836,2.8397605,0,3.2305553,3.2305553,5.1256728,5.1256728,-6.8667641,0,9.7451725,7.4494658,0,14,14,1,0,11.795918,4.8355556,2.0767982,7.6316967,3.0394349,1.2776097,1.2886692,0,0,1,1,5.6440001,-7.0185199,7.5242672,1,1,21,1,4,0,1,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,5,0,4,0,0,0,5.1462002,0,0,0,0,0,0,0,227.15601,0,0,7.8959999,0,0,0,0,15.437786,211.71822,0,0,0,0.55642158,5.3923173,2.8547246,8.0523396,202.95317,309.51138,0,0,0,0,202.95317,0,0,228.29399,553,31,102
Clc1c(C)cccc1,2-chlorotoluene,,4.4499998,95-49-8,19.167551,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,0,7,1,0,7,0,0,0,0,0,2.3570278,-2.2647581,-0.56816202,0.61607498,2.2246971,-2.1023214,-0.41896299,0.76455814,2.401659,-1.9751277,-0.39213541,0.79679179,2.5337565,8.0724487,0,0,6,15,0,8,1,0,0,9,0,5.9831276,5.4432945,4.309401,4.9831276,3.8045304,2.8942969,2.3273504,3.2271802,0,0,0.80437899,4,0,-0.75006837,-0.35980338,0.05619628,1.9600822,-0.60088825,-0.21620338,0.20129822,2.154326,-0.47875932,-0.16583119,0.22225973,2.2707729,0.25988206,1.212333,1.212333,2.7875235,2.7875235,-2.447551,0,3.2886913,3.5174079,0,14,14,1,0,6.125,2.52,1.4876033,5.345221,2.1506782,1.2449301,1.4369814,0,0,1,0,2.7939999,-2.27964,3.6747468,0,1,6,1,1,0,0,0,0,0.097534545,-0.097534545,0.55059856,0.84659934,61.02544,4.5197463,0,0,0,0,0,33.825527,29.581947,0,0,0,0,0,1,0.49171126,0,0,0.50828874,0,128.95267,63.407475,0,0,65.545189,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,128.95267,0,0,0,128.95267,0,3,0,1,0,0,0,2.6484201,0,0,0,0,3.185575,0,3.5006065,70.572739,0,72.474655,3.6189001,0,0,0,6.6861815,0,70.572739,0,72.474655,0,0.8112781,4,1.8352377,5.6729054,128.95267,148.59911,0,0,0,0,128.95267,0,0,126.586,60,8,36
Cc1nc2c(cc(C)cc2)cc1,2 6-dimethylquinoiline,,4.4000001,877-43-0,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,1.9685656,-2.2930195,-0.50226885,0.51913476,2.251543,-2.1460571,-0.40040031,0.61122078,2.4119914,-1.9950395,-0.30752283,0.71389109,2.5692203,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7540202,4.0959311,3.6487174,4.9375238,0,0,0.70182788,7,0,-0.7592845,-0.36470804,0.002498089,2.2431524,-0.71431863,-0.24120419,0.089196004,2.4041963,-0.48033491,-0.16399696,0.15505889,2.5586269,2.1152425,2.7750211,2.7750211,2.6865256,2.8751538,-2.9634559,0,5.2783732,5.0199203,0.36124137,14,7.2475395,1.9234667,0.26721811,8.5917158,3.3950617,1.8595041,5.8860607,2.23598,1.1869138,1.0967596,1,0,1,0,3.0438001,-2.76073,5.0918179,0,1,11,1,2,0,0,0,0,0.27688262,-0.27688262,0.29204166,0.90167683,79.042473,42.807552,0,0,0,0,0,33.825527,0,0,0,5.6825762,0,0,0.96478283,0.24484731,0.035217166,0.035217166,0.7551527,0,155.67555,39.508106,5.6825762,5.6825762,121.85002,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,4,0,2,0,0,0.25,2.85164,0,16.78553,0,0,5.9423227,0,0,92.933022,0,66.652031,5.1216998,0,16.78553,0,5.9423227,4.7171016,88.215919,0,66.652031,12.89,0.68129086,4.7004399,2.4399483,6.859551,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,186,16,62
O=[N+]([O-])c1c(C)ccc(N)c1,4-methyl-3-nitro-Benzenamine,,4.48,119-32-4,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.5185201,-2.2687125,-0.30831537,0.39409181,2.311379,-2.3307164,-0.18237105,0.51561159,2.4347486,-2.0067003,-0.10683401,0.59854466,2.5714767,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1090608,3.1154642,2.2380338,3.0436769,0,0,0.86592633,5,0,-0.81016606,-0.41832188,-0.015899481,2.1446779,-1.3343015,-0.17368379,0.099467099,2.2694554,-0.49139905,-0.11459059,0.1767,2.403851,3.8643796,4.8825746,1.9746835,1.3941798,1.3941798,-1.8844248,0,4.4952583,4.129014,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-2.0564599,4.0223117,1,1,6,1,1,1,0,0,0,0.6168015,-0.6168015,0.46202487,0.41878235,63.233978,26.536079,0,0,0,6.6995511,0,0,0,17.742489,0,0,33.931049,0,0.72573417,0.34880814,0.22904231,0.2742658,0.65119183,0.045223497,107.51255,51.673538,33.931049,40.6306,96.469612,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.2397416,6.6242061,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,148,14,52
P(=O)(Oc1ccccc1)(Oc1ccccc1)O,diphenyl phosphate,,2.78,838-85-7,35.292725,0,0,1,2,4,0,12,0,28,2,6,17,12,45.532639,1.6261657,0,0,12,0,0,11,0,0,4,1,0,1.7631269,-2.281307,-0.64563191,0.70058781,2.3606191,-2.2625818,-0.69733208,0.77355301,2.5318112,-1.9753206,-0.49986199,0.85431087,2.6554849,24.295277,4,0.22222222,12,29,0,18,2,4,0.22222222,17,0,12.139982,9.7871017,6.7735028,8.2257681,8.1565962,6.4727831,3.8213673,5.6329932,0,0,0.86872351,10,0,-0.74696642,-0.38509199,0.081110917,2.2061918,-1.2959448,-0.40191925,0.15497741,2.3896482,-0.40526253,-0.21605732,0.19305076,2.5019822,3.268085,7.0549927,3.6019378,3.2197037,3.0860655,-3.645875,1.3470798,6.4860406,6.7551546,-1,-3.0017891,14,1,13.729656,13.432098,6.25,4.6390533,11.076588,5.0872002,3.7368817,3.3146365,4,1,1,0,2.46,-2.9249201,6.7688622,0,1,12,1,2,4,0,0,0,0.69313496,-0.69313496,0.64348203,0.32427844,158.08495,16.917038,0,0,0,0,18.713068,0,0,31.458273,0,9.3319435,0,0,0.88040775,0.17394158,0.039794173,0.11959225,0.82605845,0.079798073,206.46025,40.790218,9.3319435,28.045012,193.71506,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,234.50526,0,0,0,234.50526,0,5,0,2,0,0,0.70588237,2.1745999,57.583996,0,0,0,0,0,0,176.43184,0,27.181698,6.3278799,22.433765,35.15023,0,10.486856,0,176.43184,0,16.694841,55.759998,0.54234898,5.1699252,3.0740228,7.8580427,234.50526,275.2337,9.3319435,0,0,0,175.00198,18.713068,40.790218,250.19,556,20,84
Clc1c(N)cc([N+](=O)[O-])cc1,2-chloro-5-nitroaniline,,3.97,6283-25-6,19.877966,1,1,0,0,0,0,6,0,16,1,1,11,8,32.880585,2.0550365,0,0,6,1,0,5,0,2,2,0,0,2.4406667,-2.1810191,-0.5880565,0.63941175,2.2323127,-2.3199737,-0.39091033,0.8264941,2.3835247,-1.8818687,-0.37519422,0.8640542,2.5138602,6.4820352,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.2070045,3.2320509,3.8533711,5.1090608,3.182411,1.7380339,2.4663265,0,0,1.0045151,6,0,-0.80395132,-0.41832906,0.058657449,2.0291631,-1.3342378,-0.16974476,0.2786867,2.1860843,-0.4911781,-0.14869788,0.30623668,2.3054895,4.1801906,4.6091175,1.6710584,1.8070252,1.8070252,-2.3032608,0,4.7076149,4.1077671,0,14,14,1,0,9.090909,3.5999999,2.2145329,7.0584326,2.7164268,1.6286051,1.743065,4,2,1,0,1.796,-2.63028,4.0420933,1,1,6,1,1,1,0,0,0,0.69705021,-0.69705021,0.4148083,0.37055767,15.808495,46.864323,0,0,0,6.6995511,0,0,47.324436,0,0,0,33.931049,0,0.73025841,0.53944528,0.2252641,0.26974162,0.46055472,0.044477507,109.99725,81.255486,33.931049,40.6306,69.372368,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,150.62785,0,0,0,150.62785,0,3,1,1,0,0,0,1.8304,32.897186,7.0856161,0,50.935009,0,0,3.5006065,52.929554,0,44.66214,4.2518802,7.0856161,0,50.935009,3.5006065,5.513495,85.826744,0,39.148643,71.839996,0.68403846,4.4594316,2.3710012,6.6055841,150.62785,166.77798,0,0,0,17.742489,98.954315,33.931049,17.742489,172.571,152,14,52
Cc1nc2c(c(C)c1)cccc2,2 4-dimethylquinoline,,3.9100001,1198-37-4,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.0505328,-2.3094845,-0.52518517,0.57499045,2.2760141,-2.1720731,-0.40957639,0.68645811,2.4276829,-2.017889,-0.35709688,0.75372893,2.5877032,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7708569,4.1019139,3.6547005,4.9543605,0,0,0.70182788,6,0,-0.74771786,-0.36571074,0.030544365,2.2658646,-0.71464723,-0.23701701,0.12314854,2.4242702,-0.48478723,-0.17316422,0.17057587,2.5797799,2.1161759,2.7944896,2.7944896,2.653528,2.8695333,-2.9627483,0,5.2783728,5.0199203,0.40206176,14,7.1723638,1.9617536,0.30658832,8.5917158,3.3950617,1.7013233,5.8860607,2.23598,1.0859476,1.0967596,1,0,1,0,3.0418,-2.76073,5.0955563,0,1,11,1,2,0,0,0,0,0.26890209,-0.26890209,0.29965329,0.92851079,110.65946,42.807552,0,0,0,0,0,2.2085397,0,0,0,5.6825762,0,0,0.96478283,0.048904359,0.035217166,0.035217166,0.95109564,0,155.67555,7.8911157,5.6825762,5.6825762,153.46701,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.83333331,2.85164,0,16.78553,0,0,5.9423227,0,0,92.933022,0,66.652031,5.1216998,0,16.78553,0,5.9423227,4.7171016,88.215919,0,66.652031,12.89,0.68129086,4.7004399,2.2977209,6.8838658,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,179,17,62
Clc1c(Cl)c(Cl)cc([N+](=O)[O-])c1Cl,2 3 4 5-tetrachloro-nitrobenzene,,5.0799999,879-39-0,22.650793,0,0,1,1,0,0,6,0,14,0,0,13,11,27.793194,1.9852282,0,0,6,4,0,1,0,1,2,0,0,2.7396185,-2.0607593,-0.64767355,0.61721098,2.2409983,-1.9449055,-0.16640356,1.118697,2.4360561,-1.8073891,-0.18017264,1.0970067,2.5059252,4.0292072,1,0.07692308,6,14,1,13,1,1,0.07692308,7,0,10.171208,8.8766346,3.0773504,3.5938582,5.9472647,4.4338923,1.5773503,2.1498299,0,0,1.2164252,6,0,-0.6728949,-0.41274381,0.00447685,1.9875814,-0.80902076,-0.10752121,0.5735001,2.219193,-0.49070764,0.013586691,0.54590988,2.2835588,3.8484972,0.72105253,0.72105253,4.8966517,4.8966517,-4.885304,0,5.0868468,5.0406332,0,14,14,1,0,11.076923,4.0221605,2.0833333,13.085627,4.8200426,2.5267131,4.8517909,3,0,1,0,4.2379999,-5.1122699,5.0353713,1,1,6,1,1,1,0,0,0,0.83329135,-0.83329135,0.36004567,0.30994543,0,33.395767,4.5197463,0,0,0,6.6995511,0,118.32779,0,0,0,33.931049,0,0.79362118,0.77338254,0.17234914,0.2063788,0.22661747,0.034029655,156.2433,152.25883,33.931049,40.6306,44.615067,6.6995511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,196.8739,0,0,0,196.8739,0,4,1,1,0,0,0,4.2083998,0,7.0856161,0,50.935009,0,0,14.002426,17.643185,0,159.35132,5.3136401,7.0856161,0,50.935009,14.002426,2.7567475,17.643185,0,156.59457,45.82,0.6193822,4.7004399,2.3667052,7.1310229,196.8739,213.64487,0,0,0,0,162.94286,33.931049,0,260.89099,226,21,64
O(CC)CC,Diethyl ether,,1.3099999,60-29-7,14.50993,1,1,0,0,1,0,0,0,15,0,1,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.1906097,-2.4882212,-0.036267851,0.055688325,2.4245961,-2.4803076,0.090948753,0.123,2.444916,-2.2452159,0.1057,0.10616669,2.6567869,12.84807,2,0.5,0,14,0,4,4,2,0.5,14,0,4.1213202,3.8224618,3.4142137,3.4142137,2.4142137,1.9915638,1.4142135,1.4142135,0,0,0.69037396,4,0,-0.81966996,-0.19943514,-0.10431167,1.8816197,-0.82849741,-0.089454167,-0.037,1.9236701,-0.52041459,-0.069632679,-0.054299999,2.084446,1.4341011,1.8254412,1.8254412,0.72779554,0.72779554,-0.47172064,0,0,2.16747,0,14,14,1,0,5,4,4,5,4,4,4,1,0,1,0,0.88999999,-0.3876,2.2834415,0,1,0,1,0,2,0,0,0,0.35377476,-0.35377476,0.40206456,1,58.816898,0,44.116947,0,0,0,0,0,0,0,0,0,0,2.503756,0.97625369,0.02374633,0.02374633,0.02374633,0.97625369,0,102.93385,2.503756,2.503756,2.503756,102.93385,0,0.5,1,0,0,0,0,1,0,0,0,1,0,105.43761,0,0,0,105.43761,0,2,0,0,0,0,0,1.0427999,0,0,10.999887,41.852516,0,0,0,0,0,66.652031,2.2167001,10.999887,0,0,0,0,0,41.852516,66.652031,9.2299995,0.90438145,3,1.8464394,4.1464396,105.43761,92.765663,2.503756,0,0,0,102.93385,0,2.503756,74.123001,20,2,14
O(C)c1ccc(C)cc1,p-methylanisole,,4.6100001,104-93-8,21.549931,1,1,0,0,1,0,6,0,19,0,1,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.2327912,-2.3037224,-0.56215936,0.45150542,2.2432754,-2.2497115,-0.5104143,0.57662725,2.4111242,-2.0113127,-0.32936025,0.66860187,2.5454588,12.84807,1,0.11111111,6,19,0,9,1,1,0.11111111,13,0,6.6902347,5.7176495,5.309401,5.9831276,4.3256984,2.9337397,2.3213673,3.2103434,0,0,0.70547688,6,0,-0.78947926,-0.38186648,-0.059407875,2.0560315,-0.88675505,-0.26386139,0.10832091,2.2247066,-0.48546606,-0.19532798,0.11514877,2.344223,0.95595616,2.6742456,2.6742456,2.2539272,2.2539272,-1.9363183,0,3.2521884,3.7423637,0,14,14,1,0,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,1,0,1,0,2.1600001,-1.90918,3.8479452,0,1,6,1,1,1,0,0,0,0.35389134,-0.35389134,0.51187062,0.92594826,61.02544,8.458519,0,35.658428,0,0,0,33.825527,0,0,0,0,0,2.503756,0.98230207,0.25679547,0.017697932,0.017697932,0.74320453,0,138.96791,36.329285,2.503756,2.503756,105.14239,0,0.5,1,0,0,0,0,1,0,0,0,1,0,141.47168,0,0,0,141.47168,0,3,0,1,0,0,0.11111111,2.0036199,10.999887,0,0,0,3.185575,35.383869,0,70.572739,0,38.569443,3.7730999,0,10.999887,0,8.4290028,0,70.572739,0,68.709885,9.2299995,0.7642045,4.1699252,2.2501361,5.9860415,141.47168,158.88118,2.503756,0,0,0,138.96791,0,2.503756,122.167,90,9,40
O=C(O)C12CC3CC(C1)CC(C2)C3,I-adamantane carboxylic acid,,3.1099999,828-51-3,31.632689,1,1,0,0,2,0,0,0,29,2,4,13,10,36.827702,1.2699207,0,0,11,0,0,16,0,0,2,0,0,1.9149384,-2.987458,-0.58811903,0.62216592,2.9547515,-2.8977566,-0.51177931,0.64537722,3.0476866,-2.7390087,-0.42756474,0.74022835,3.2028208,18.449312,1,0.06666667,0,31,1,15,1,1,0.06666667,30,0,9.052042,7.8301535,6.9746914,7.0520415,6.1782703,5.4126258,4.9848948,5.0235701,0,0,0.81257284,5,0,-0.78836083,-0.4060562,0.055856496,2.8977003,-0.88420933,-0.3117719,0.13934143,2.9817634,-0.52630413,-0.24687168,0.16293594,3.1168857,2.2872126,5.0635214,2.2569201,2.0991325,2.2835176,-2.1745555,0,0.95450366,4.9771075,-0.99021065,4.9950252,14,1.0565736,2.7581339,8.3199997,2.5208333,1.1019284,7.7266798,2.3255782,1.0108843,1.3822306,2,1,1,0,2.04,-2.9842501,4.9232497,0,1,12,1,3,1,0,0,0,0.41096836,-0.41096836,0.73116553,0.63660622,101.47659,0,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.80270982,0.1893249,0.09466245,0.1972902,0.81067508,0.10262775,115.04351,27.133842,13.566921,28.275419,116.18509,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.31892,0,0,0,143.31892,0,3,0,3,0,0,0,2.2874,0,7.7454643,23.862217,25.385227,13.232388,0,0,0,113.21043,0,4.82408,23.862217,0,38.617615,0,0,113.21043,7.7454643,0,37.299999,0.67461002,4.9068904,2.1903965,7.1356091,143.31892,201.9745,0,0,0,0,101.47659,14.708499,27.133842,180.24699,204,21,78
O=C(O)CC1CCC(CCCC)CC1,4-n-butylcyclohexylethanoic acid,,4.02,SCHEMBL9406949,37.393448,0,0,1,2,2,0,0,0,36,2,4,14,11,42.990253,1.1941737,0,0,12,0,0,22,0,0,2,0,0,2.1134245,-2.8456373,-0.51364428,0.48406011,2.7907145,-2.7198763,-0.44033867,0.48151797,2.9194772,-2.5932117,-0.34058088,0.61056346,3.0433059,25.008554,5,0.35714287,0,36,1,14,4,5,0.35714287,35,0,10.388906,9.167017,8.3115549,8.3889055,6.7195454,5.937881,5.51015,5.5648446,0,0,0.74476486,10,0,-0.80196482,-0.36491194,0.052187331,2.7248178,-0.87271965,-0.26164338,0.073379315,2.8415689,-0.53457463,-0.21002024,0.15781485,2.9412179,2.2691088,5.0766091,2.2662935,3.9504433,4.0444551,-3.6674411,0,0.95450705,5.7711539,-0.9906528,4.9747591,14,1.0544083,2.7856872,12.071428,6.4775085,4.8888888,11.273842,6.0155811,4.52075,4.8441939,2,1,1,0,3.7119999,-4.3304501,5.8355699,0,1,6,1,1,7,0,0,0,0.41091272,-0.41091272,0.73365128,0.63662475,144.48499,15.808495,0,0,0,0,14.708499,61.02544,0,13.566921,0,0,13.566921,0,0.86011672,0.1342357,0.067117848,0.13988326,0.86576432,0.072765425,173.86041,27.133842,13.566921,28.275419,175.00198,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,202.13583,0,0,0,202.13583,0,5,0,1,0,0,0,3.4577,0,7.7454643,23.862217,25.385227,8.8215923,0,0,0,150.94725,33.326015,5.72258,23.862217,0,34.206818,0,0,150.94725,7.7454643,33.326015,37.299999,0.59167278,4.8073549,3.061985,7.2513466,202.13583,236.49074,0,0,0,0,160.29349,14.708499,27.133842,198.306,356,15,62
O=[N+]([O-])c1ccc(C=CCO)cc1,4-nitrocinnamyl alcohol,,4.0100002,1504-63-8,25.347137,1,1,0,0,1,0,6,0,22,1,2,13,10,36.293957,1.6497253,0,0,9,0,0,9,0,1,3,0,0,2.1748023,-2.2730365,-0.63210583,0.71241307,2.2526205,-2.2881453,-0.53807992,0.80591482,2.3731332,-1.9947637,-0.49986199,0.85431087,2.5420072,11.094863,3,0.23076923,6,22,2,13,2,3,0.23076923,14,0,9.681798,6.8821321,5.1712084,6.1044478,6.236382,3.7566068,2.851624,4.0412416,0,0,0.8476302,9,0,-0.79237014,-0.4183296,0.091038421,2.1433301,-0.87299472,-0.26386139,0.16445385,2.2696106,-0.49328586,-0.21605732,0.19955395,2.418335,4.2210841,4.8627796,3.6798639,2.088496,2.088496,-2.3324041,0,5.1499667,4.804029,0,14,14,1,0,11.076923,5.671875,3.7037036,7.7547617,3.8391466,2.435533,2.2901282,4,1,1,0,1.9630001,-2.4519501,4.8173351,1,1,7,1,1,3,0,0,0,0.73375154,-0.73375154,0.39255047,0.3520233,49.634022,35.645023,0,0,22.058474,6.6995511,0,15.808495,0,0,0,13.566921,33.931049,0,0.57000971,0.35697079,0.26783028,0.42999026,0.64302921,0.16215999,101.08754,63.306465,47.497971,76.255997,114.03707,28.758026,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,177.34354,0,0,0,177.34354,0,5,1,1,0,0,0,1.6003,25.385227,7.0856161,0,71.861267,3.185575,0,0,88.215919,17.643185,2.7567475,4.9216199,7.0856161,25.385227,50.935009,3.185575,2.7567475,88.215919,38.569443,0,66.050003,0.6193822,4.7004399,2.913255,7.0402699,177.34354,200.68068,0,0,0,0,129.84557,33.931049,13.566921,179.175,280,15,58
[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-],tetrabutylammonium chloride,,3.3099999,1112-67-0,55.44455,1,0,0,1,0,1,0,1,54,0,0,18,16,60.646626,1.1230856,0,0,16,1,0,36,0,1,0,0,0,0,-2.850013,-7.40E-05,0.091655619,2.7970932,-2.9960001,0.071354941,0.123,2.7779973,-2.6261923,0.096865274,0.1057,3.013082,41.995453,12,0.75,0,52,0,16,8,12,0.75,52,0,12.985281,14.066388,12.485281,12.485281,8.2426405,8.093338,6.8284273,6.8284273,0,0,0.69681174,18,0,-1.0000023,-0.17141557,-0.068344384,2.9877069,-2.9960012,-0.1094786,-0.037,3.0085471,-0.6103006,-0.054299999,-0.054299999,3.1677971,3.2737,11.858092,11.858092,2.7147617,2.7147617,-2.6446371,0,0,8.3463879,0,14,14,1,0,20.320313,13.432098,9.6000004,21.96739,14.589458,10.46348,17.805128,1,0,1,0,6.3629999,-4.2816701,8.6744585,0,2,0,1,0,12,1,0,0,1.2618047,-1.2618047,0.18728584,0.79251564,180.86778,63.233978,0,0,81.198021,0,0,0,0,0,0,0,0,41.168686,0.6660921,0.11233895,0.11233895,0.33390787,0.88766104,0.22156893,244.10176,41.168686,41.168686,122.36671,325.29977,81.198021,0,0,0,0,0,0,1,0,0,0,1,0,366.46848,0,0,0,366.46848,0,18,1,0,0,0,1,2.0076001,52.501492,0,0,73.758316,0,0,0,0,150.94725,133.30406,7.9360399,52.501492,0,0,0,0,150.94725,73.758316,133.30406,0,0.46506983,5,3.0958281,7.8474612,366.46848,346.77371,0,41.168686,0,0,325.29977,0,0,277.92398,866,20,68
ClC(=O)Cc1ccccc1,phenylacetyl chloride,,4.6300001,103-80-0,21.729551,1,1,0,0,1,0,6,0,17,0,1,10,8,25.835384,1.5197284,0,0,8,1,0,7,0,0,1,0,0,2.1712205,-2.2813594,-0.60482138,0.65820354,2.3168323,-2.2622895,-0.49741808,0.76336366,2.36568,-2.0008106,-0.46300629,0.80729836,2.5962026,9.0304489,2,0.2,6,17,1,10,3,2,0.2,10,0,7.3973413,6.1359997,4.5938582,5.3973413,4.7876935,3.3888612,2.6177905,3.6329932,0,0,0.84692299,6,0,-0.75581247,-0.37253889,0.072454423,2.0424619,-0.82191825,-0.24989107,0.15578721,2.1615059,-0.45699626,-0.20406941,0.18395342,2.3380313,1.9204912,2.4562697,2.4562697,2.6961343,2.6961343,-2.6313486,0,4.0531793,4.0847082,0,14,14,1,0,8.1000004,4,3.1111112,6.5776882,3.164434,2.4088278,2.081466,1,0,1,0,2.5710001,-2.5725,4.2764373,1,1,6,1,1,2,0,0,0,0.34269533,-0.34269533,0.68563747,0.81259519,0,0,15.808495,0,10.769726,0,0,110.83296,0,0,0,0,13.566921,0,0.83880675,0.82395977,0.089860193,0.16119322,0.17604023,0.071333036,126.64146,124.39988,13.566921,24.336647,26.57822,10.769726,0.5,1,0,0,0,0,1,0,0,0,1,0,150.9781,0,0,0,150.9781,0,3,1,1,0,0,0.69999999,1.99447,0,6.0026426,23.862217,0,3.185575,18.868406,0,88.215919,0,39.148643,4.1005998,23.862217,0,0,3.185575,0,107.08433,6.0026426,39.148643,17.07,0.72192812,4.321928,2.4245358,6.2958374,150.9781,174.20711,13.566921,0,0,0,126.64146,10.769726,13.566921,154.59599,126,9,44
Clc1ncc(Cl)cc1,2 5-dichloropyridine,,3.25,16110-09-1,16.26038,1,1,0,0,1,0,6,0,11,0,1,8,6,19.68922,1.789929,0,0,5,2,0,3,0,1,0,0,0,2.2646422,-2.0557749,-0.62193662,0.6515494,2.0646279,-1.9046127,-0.38430944,0.97001761,2.2584431,-1.739428,-0.34858498,0.97482878,2.3878832,5.439621,0,0,6,11,0,8,1,0,0,5,0,5.9831276,5.447051,2.7320509,3.2760208,3.7876937,2.8150578,1.1993587,1.7247449,0,0,1.0148004,5,0,-0.71393418,-0.37975454,0.053675547,1.7513523,-0.7101891,-0.19970794,0.43396199,1.951974,-0.38973641,-0.13553049,0.41981325,2.0747964,2.5604815,1.285177,1.285177,2.519089,2.5191789,-2.567754,0,3.5036705,3.3740585,0.000218657,14,10.660143,1.0020636,0.00013037,6.125,2.52,1.8,6.3587523,2.6317253,1.8895334,2.0918112,1,0,1,0,2.2620001,-1.90658,3.5078087,0,1,6,1,1,0,0,0,0,0.37350971,-0.37350971,0.37057105,0.61993635,31.616989,4.5197463,29.310265,0,0,0,0,0,59.163895,0,0,5.6825762,0,0,0.95638633,0.49769548,0.043613669,0.043613669,0.50230455,0,124.61089,64.846474,5.6825762,5.6825762,65.446999,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.29347,0,0,0,130.29347,0,3,0,1,0,0,0.375,2.3884001,0,16.78553,0,0,0,0,6.5723858,52.500725,0,78.297287,3.4256999,0,16.78553,0,6.5723858,0,52.500725,0,78.297287,12.89,0.8112781,4,1.9905418,5.649457,130.29347,142.8537,5.6825762,0,0,0,115.60014,9.0107584,5.6825762,147.99199,62,7,36
O=[N+]([O-])c1ccc(OC)cc1,4-Nitroanisole,,4.23,100-17-4,20.493551,1,1,0,0,1,0,6,0,18,0,1,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.2813592,-2.2352741,-0.57825154,0.54006225,2.2394564,-2.2446702,-0.51394194,0.65256977,2.3804061,-1.9684067,-0.38429675,0.73052955,2.4962001,10.824449,2,0.18181819,6,18,1,11,1,2,0.18181819,11,0,8.2675848,5.9813595,4.309401,4.9831276,5.236382,3.0224948,1.8213673,2.6329932,0,0,0.87365574,7,0,-0.78877181,-0.42347413,-0.009220608,2.0538325,-0.88673675,-0.28487962,0.1292941,2.1936965,-0.49198055,-0.20053397,0.18215024,2.3031223,3.8219712,3.8806176,3.8806176,1.7444583,1.7444583,-2.0290022,0,4.4468374,3.9706788,0,14,14,1,0,9.090909,4.1326532,2.5,6.4386897,2.8132565,1.641912,1.6466987,4,0,1,0,1.7970001,-2.2254901,3.937433,1,1,6,1,1,2,0,0,0,0.84427482,-0.84427482,0.34131673,0.38811955,31.616989,44.103542,0,35.658428,0,6.6995511,0,0,0,0,0,0,33.931049,2.503756,0.7208373,0.23580365,0.23580365,0.2791627,0.76419634,0.043359052,111.37896,36.434803,36.434803,43.134354,118.07851,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,154.51332,0,0,0,154.51332,0,4,1,1,0,0,0.090909094,1.6034,10.999887,7.0856161,0,50.935009,0,35.383869,0,70.572739,0,8.0001755,3.9648399,7.0856161,10.999887,50.935009,5.2434282,2.7567475,70.572739,0,35.383869,55.049999,0.68403846,4.4594316,2.5410447,6.5738969,154.51332,167.20659,2.503756,0,0,0,118.07851,33.931049,2.503756,153.13699,162,13,50
FC(F)(F)c1cc(C#N)ccc1,3-trifluoromethylbenzonitrile,,4.3499999,368-77-4,19.518171,1,1,0,0,1,0,6,0,16,0,1,12,10,27.245113,1.7028196,0,0,8,0,3,4,0,1,0,0,0,2.4921277,-2.1863101,-0.57478011,0.62945902,2.3512282,-2.0595372,-0.47103325,0.72446972,2.4579303,-1.9739383,-0.42620292,0.77804488,2.5319431,8.6418276,0,0,6,16,0,12,2,2,0.16666667,9,1,9.1902342,5.8905082,4.309401,5.1902347,5.5370235,3.1119206,2.3213673,3.3299165,0,0,0.94747138,6,0,-0.72751719,-0.3632721,0.070350714,2.0435534,-0.58026326,-0.2438443,0.26019999,2.1829379,-0.46443424,-0.19681478,0.17655602,2.293782,2.6823552,2.5571222,2.5571222,2.7464147,2.7464147,-2.7599235,0,4.3343558,3.8203347,0,14,14,1,0,10.083333,3.8062284,2.7777777,6.7093883,2.426755,1.7119263,1.3568368,1,0,1,0,2.53776,-2.7923601,3.8627112,0,1,6,1,1,1,0,0,0,0.68840325,-0.68840325,0.60807049,0.27720782,63.233978,4.4170794,20.299505,0,0,0,9.0455017,0,0,0,53.468395,0,0,0,0.93988281,0.35535565,0,0.0601172,0.64464438,0.0601172,141.41896,53.468395,0,9.0455017,96.996063,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,150.46446,0,0,0,150.46446,0,3,0,1,0,0,0,2.8885839,0,0,0,47.661102,6.37115,0,7.7595162,70.572739,0,44.880341,3.6276,0,75.939697,7.7595162,22.972897,0,70.572739,0,0,23.790001,0.65002245,4.5849624,2.4395697,6.8684688,150.46446,176.35255,17.742489,0,0,0,112.42247,20.299505,17.742489,171.121,193,15,58
S(SC(=S)N(C)C)C(=S)N(C)C,Thiram；tetromethylthiuramdisulfide,,6.3800001,137-26-8,32.361515,1,0,0,1,2,0,0,0,24,0,2,12,6,41.509773,1.729574,0,0,6,0,0,12,0,2,0,0,4,3.5591495,-2.4786091,-0.002788446,0.039422918,2.3415446,-2.5514088,0.123,0.22332658,2.3629746,-2.1508811,0.1057,0.4729017,2.7372105,21.638483,3,0.27272728,0,23,2,11,3,5,0.45454547,21,0,9.7236147,10.793406,5,5.1547008,5.4472647,6.1855578,0,0,0,0,0.97357017,7,0,-0.84823561,-0.25696081,-0.12057708,2.0009787,-0.95801747,-0.10922984,0.049707048,2.0999455,-0.49966335,-0.054299999,0.22571087,2.4080327,6.6245341,3.658016,3.658016,1.9820406,1.9820406,-3.2487915,0,2.564868,6.1696267,0,14,14,1,0,12,5.6122451,5.3254437,15.851,7.6063313,7.3634377,10.047329,2,0,1,0,1.952,-4.8751001,6.2630386,0,1,0,1,0,3,0,0,0,0.61381352,-0.61381352,0.18853542,0.41407254,21.303349,135.59784,62.769024,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.16520776,0,0,0.83479226,0,263.14359,43.473358,0,0,219.67021,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,263.14359,0,0,0,263.14359,0,4,1,0,0,0,0.83333331,2.0608001,0,6.2486277,0,0,0,131.58875,0,0,0,150.74756,6.7756,0,6.2486277,0,0,0,0,0,282.3363,70.660004,0.61674827,4.4594316,2.7192059,6.8317947,263.14359,234.54292,62.769024,0,0,0,179.0712,21.303349,62.769024,240.44,226,13,50
Clc1c(N)ccc([N+](=O)[O-])c1,2-Chloro-4-nitroaniline,,3.99,121-87-9,19.877966,1,1,0,0,0,0,6,0,16,1,1,11,8,32.880585,2.0550365,0,0,6,1,0,5,0,2,2,0,0,2.4406667,-2.1844182,-0.64639872,0.70053756,2.229702,-2.3198164,-0.43298477,0.89267969,2.3832657,-1.879755,-0.41261834,0.93873858,2.5125926,6.4820352,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.2070045,3.2320509,3.8533711,5.1090608,3.182411,1.7380339,2.4663265,0,0,1.0045151,6,0,-0.80618948,-0.41832912,0.069610089,2.0258808,-1.3342174,-0.1792345,0.29912084,2.1845384,-0.49112165,-0.15202433,0.32412076,2.3032861,4.1437168,4.7062297,1.6707361,1.7955751,1.7955751,-2.2953742,0,4.710618,4.1081705,0,14,14,1,0,9.090909,3.5999999,2.2145329,7.0584326,2.7164268,1.6286051,1.743065,4,2,1,0,1.796,-2.63028,4.0420933,1,1,6,1,1,1,0,0,0,0.69705081,-0.69705081,0.41453207,0.37055743,15.808495,46.864323,0,0,0,6.6995511,0,0,47.324436,0,0,0,33.931049,0,0.73025841,0.53944528,0.2252641,0.26974162,0.46055472,0.044477507,109.99725,81.255486,33.931049,40.6306,69.372368,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,150.62785,0,0,0,150.62785,0,3,1,1,0,0,0,1.8304,32.897186,7.0856161,0,50.935009,0,0,3.5006065,52.929554,0,44.66214,4.2518802,7.0856161,0,50.935009,3.5006065,5.513495,85.826744,0,39.148643,71.839996,0.68403846,4.4594316,2.3710012,6.6055841,150.62785,166.77798,0,0,0,17.742489,98.954315,33.931049,17.742489,172.571,152,14,52
O=C1C(=O)c2c(-c3c1cccc3)cccc2,phenanthrenequinone,,6.4899998,1984/11/7,31.578344,1,1,0,0,2,0,12,0,24,0,2,16,12,30.736132,1.2806721,0,0,14,0,0,8,0,0,2,0,0,1.8647842,-2.2901623,-0.61783814,0.64979601,2.3507557,-2.2573717,-0.50113165,0.74315059,2.4382808,-1.9544966,-0.43646875,0.83233964,2.678942,10.661656,0,0,12,26,2,18,0,0,0,12,0,11.120955,8.4352989,7.6188021,9.1209555,7.7876935,5.0629487,4.6547008,6.6329932,0,0,0.77711749,7,0,-0.7467224,-0.42651585,0.065039396,2.3700011,-0.88066596,-0.28071833,0.14992611,2.4846606,-0.40358955,-0.20587064,0.2018517,2.6880014,3.0305512,3.2303913,3.2303913,3.8196239,3.8196239,-4.2207451,0,8.3553638,6.1451674,0,14,14,1,0,11.111111,4.3491125,1.7645429,7.042407,2.6626968,1.0523628,1.1719872,2,0,1,0,2.964,-4.5699201,6.1163182,0,1,16,1,3,0,0,0,0,0.56628937,-0.56628937,0.41348365,0.5,135.30211,0,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0.75439006,0.15128736,0.15128736,0.24560995,0.84871262,0.094322592,135.30211,27.133842,27.133842,44.05088,152.21915,16.917038,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,179.353,0,0,0,179.353,0,4,0,3,0,0,0,2.7326,0,11.375222,0,0,54.095581,0,0,147.51663,0,0,6.0538998,47.724434,0,0,6.37115,6.37115,141.14548,11.375222,0,34.139999,0.58587331,5.1699252,2.5093873,7.745131,179.353,257.55692,27.133842,0,0,0,135.30211,16.917038,27.133842,208.21599,376,29,88
ClCCO,2-chloroethanol,,1.42,107-07-3,9.8359652,1,1,0,0,1,0,0,0,9,1,2,4,3,14.919684,1.6577427,0,0,2,1,0,5,0,0,1,0,0,1.9747449,-2.3376448,-0.29116026,0.29777122,2.3460457,-2.4454236,-0.20414902,0.515136,2.2750814,-2.1064234,-0.1325154,0.5729335,2.5761034,5.886035,1,0.33333334,0,8,0,3,3,1,0.33333334,8,0,3.4142137,2.9953206,1.4142135,1.4142135,1.9142135,1.6180115,0.5,0.5,0,0,1.0624658,3,0,-0.79287797,-0.29475132,0.005501705,1.6003217,-0.90172809,-0.2059837,0.080779262,1.6062376,-0.50635242,-0.12890396,0.24372385,1.8253264,1.6462595,2.629714,1.4369378,0.59446478,0.59446639,-0.34581003,0,0,1.6633244,-5.37E-06,12.270406,14,1.0000705,3.20E-06,4,3,4,5.9130168,5.210916,8.7809477,7.7030582,1,1,1,0,0.15000001,-0.15328,1.8290827,1,1,0,1,0,1,0,0,0,0.3298462,-0.3298462,0.60493284,0.66396236,0,0,18.119701,22.058474,0,0,0,0,0,29.581947,0,13.566921,0,0,0.83718467,0.51782548,0.16281533,0.16281533,0.48217452,0,69.760124,43.148869,13.566921,13.566921,40.178177,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,83.327042,0,0,0,83.327042,0,2,1,0,0,0,1,0.2175,25.385227,0,0,40.109695,0,0,0,0,0,39.148643,1.78058,0,25.385227,0,0,0,0,40.109695,39.148643,20.23,0.95443398,2.5849626,1.4591479,3.4464393,83.327042,71.036636,0,0,0,0,69.760124,0,13.566921,80.514,10,1,10
Brc1c(Cl)cc(NC(=O)N(OC)C)cc1,chlorbromuron,,4.2800002,13360-45-7,31.541929,0,0,1,1,2,0,6,0,25,1,3,15,10,50.347797,2.013912,0,1,9,1,0,10,0,2,2,0,0,2.3468037,-2.4055939,-0.56277329,0.53171927,2.3412685,-2.5382824,-0.2711997,0.80296588,2.3910573,-2.1284044,-0.24984032,0.88743722,2.6293955,16.836069,3,0.2,6,25,1,15,3,4,0.26666668,18,0,11.422285,10.593616,5.7320509,6.4307213,7.0409126,5.252728,1.7380339,2.4663265,0,0,1.0837629,9,0,-0.82382548,-0.40047163,-0.01122431,2.1532867,-1.0086751,-0.21566105,0.25568977,2.284878,-0.50910497,-0.1705043,0.27501285,2.4635398,3.7089252,6.9831734,4.3836513,2.9271092,2.9271092,-3.3722222,0,4.9254436,6.1001649,0,14,14,1,0,13.066667,5.915,3.8109641,12.567475,5.6722755,3.6458058,4.7524118,4,1,1,0,2.605,-3.4014399,6.2842212,0,1,6,1,1,2,0,0,0,0.99972349,-0.99972349,0.36945748,0.25066581,49.677692,11.219297,0,33.89946,35.658428,0,17.440542,43.624847,29.581947,0,5.6825762,13.566921,5.9023595,0,0.70531148,0.3994194,0.079061761,0.29468852,0.60058063,0.21562678,173.68582,98.35865,19.46928,72.568253,147.89542,53.098972,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,246.25407,0,0,0,246.25407,0,5,0,1,0,0,0.33333334,3.1276,0,28.579353,11.218763,0,0,71.336159,3.5006065,52.929554,0,111.7217,6.29427,35.080978,5.7386465,3.0551045,3.5006065,20.767498,52.929554,4.8299561,153.38379,41.57,0.56650949,4.9068904,2.9251337,7.4932137,246.25407,261.55905,19.46928,0,0,5.6825762,203.66168,17.440542,25.151855,293.548,394,20,70
Fc1ccc(C(=O)C)cc1,4-fluoroacetophenone,,3.45,403-42-9,20.10655,1,1,0,0,1,0,6,0,17,0,1,10,8,25.835384,1.5197284,0,0,8,0,1,7,0,0,1,0,0,2.3101141,-2.2193129,-0.61763376,0.64064926,2.2707791,-2.1943631,-0.47290403,0.76490694,2.3212869,-1.9524955,-0.45749307,0.79957896,2.5527153,9.8134489,1,0.1,6,17,1,10,1,1,0.1,10,0,7.5604777,5.595614,4.809401,5.5604777,4.6983771,2.9644735,2.5713673,3.5436769,0,0,0.81220788,6,0,-0.71419197,-0.40990874,0.056183089,2.0313787,-0.7781502,-0.23823291,0.18815932,2.1273918,-0.46801388,-0.20395316,0.18100443,2.3110437,2.0650523,3.4730384,3.4730384,2.065469,2.065469,-2.0877964,0,4.115972,3.7286787,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.4760385,2.1897676,1.4077512,1.1991251,1,0,1,0,1.9119999,-1.99213,3.8229082,0,1,6,1,1,1,0,0,0,0.49549794,-0.49549794,0.35013273,0.58794618,65.44252,29.408449,9.0208454,8.458519,0,0,0,0,0,0,0,11.908636,13.566921,0,0.81513447,0.18486552,0.18486552,0.18486552,0.81513447,0,112.33033,25.475557,25.475557,25.475557,112.33033,0,0.5,1,0,0,0,0,1,0,0,0,1,0,137.80589,0,0,0,137.80589,0,3,1,1,0,0,0.69999999,2.0283,0,5.6876111,9.1210184,0,27.047791,0,0,70.572739,0,48.286129,3.64045,23.862217,14.960114,9.1210184,3.185575,0,70.572739,5.6876111,33.326015,17.07,0.72192812,4.321928,2.3442218,6.3056221,137.80589,161.39342,13.566921,0,0,0,115.78045,8.458519,13.566921,138.14099,120,11,46
ClC(=O)c1ccc(F)cc1,4-fluorobenzoyl chloride,,4.0799999,403-43-0,18.526173,1,1,0,0,1,0,6,0,14,0,1,10,8,25.651484,1.8322489,0,0,7,1,1,4,0,0,1,0,0,2.3101141,-2.1273303,-0.62205267,0.64579749,2.1676519,-2.04054,-0.47452775,0.79666525,2.2649186,-1.8291576,-0.46150905,0.80973679,2.4745817,6.9538279,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,5.7295074,3.809401,4.5604777,4.6983771,3.0314202,2.0713673,2.9663265,0,0,0.95521045,6,0,-0.70878166,-0.40844467,0.056256201,1.9319508,-0.74227458,-0.23826173,0.23849121,2.0490413,-0.40354079,-0.20394024,0.21256354,2.2253709,2.3161936,2.3908858,2.3908858,2.7543182,2.7543182,-2.7018721,0,4.39149,3.7159126,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.4449325,2.6348517,1.7255675,1.6981441,1,0,1,0,2.6359999,-2.80601,3.8426065,1,1,6,1,1,1,0,0,0,0.516357,-0.516357,0.49104571,0.53052515,63.233978,2.2085397,9.0208454,0,0,10.769726,0,29.581947,0,0,0,11.908636,13.566921,0,0.7416414,0.39245328,0.18159133,0.2583586,0.60754675,0.076767273,104.04531,55.057503,25.475557,36.245281,85.233093,10.769726,0.5,1,0,0,0,0,1,0,0,0,1,0,140.29059,0,0,0,140.29059,0,3,1,1,0,0,0.80000001,2.2047,0,6.0026426,9.1210184,0,27.047791,0,0,70.572739,0,54.108757,3.65835,23.862217,14.960114,9.1210184,3.185575,0,70.572739,6.0026426,39.148643,17.07,0.72192812,4.321928,2.3442218,6.3056221,140.29059,161.77272,13.566921,0,0,0,115.95395,10.769726,13.566921,158.55899,120,11,46
Clc1ccc(S(=O)(=O)N)cc1,1-chloro-4-benzene sulfonamide,,3.3599999,98-64-6,22.344757,1,1,0,0,2,0,6,0,17,1,3,11,7,36.467319,2.1451364,0,0,6,1,0,6,0,1,2,0,1,2.4274511,-2.3171759,-0.5976429,0.66387868,2.3497734,-2.5717769,-0.47001994,0.8113516,2.3594902,-1.9588307,-0.4131079,0.8631587,2.7173028,12.795242,1,0.090909094,6,17,0,11,2,1,0.090909094,11,0,8.4831276,7.0618863,3.309401,3.9831276,4.9990187,4.7077932,1.8213673,2.6329932,0,0,1.0392721,6,0,-0.77415079,-0.38326827,0.068161733,2.0831974,-1.348258,-0.3804982,0.18628742,2.1562071,-0.41715518,-0.16366279,0.29837883,2.3763273,4.3325319,8.8600426,2.3800049,0.81595516,0.81551558,-1.8312466,1.4291606,3.2909634,4.4066763,-0.000403159,10.394349,14,1.0035605,0.000240397,9.090909,3.1640625,2.5,9.564023,3.3467848,2.6570601,2.9098842,3,2,1,0,0.926,-2.3457799,4.4629235,0,1,6,1,1,1,0,0,0,0.65112907,-0.65112907,0.45814493,0.3649964,41.722599,4.5197463,31.616989,0,0,4.1846013,0,0,49.717068,0,0,32.016521,0,0,0.7789616,0.49905255,0.19548789,0.22103842,0.50094748,0.025550522,127.5764,81.733589,32.016521,36.201126,82.043938,4.1846013,0.5,1,0,0,0,0,1,0,0,0,1,0,163.77753,0,0,0,163.77753,0,3,0,1,0,0,0.72727275,0.9874,31.291433,48.171688,6.6407428,0,0,1.5507339,3.5006065,70.572739,0,39.148643,4.2825198,48.171688,0,1.5507339,3.5006065,31.291433,70.572739,0,45.789387,60.16,0.68403846,4.4594316,2.3829169,6.5980496,163.77753,178.5769,32.016521,0,0,20.13512,101.52027,10.105608,52.151642,191.638,152,13,54
S(=O)(=O)(N)c1ccc(C(=O)O)cc1,4-carboxybenzene sulfonamide,,3.1199999,138-41-0,24.195551,0,0,1,2,4,0,6,0,20,3,7,13,6,39.135593,1.9567796,0,0,7,0,0,7,0,1,4,0,1,2.4191444,-2.3195469,-0.61251605,0.68933892,2.3596344,-2.5722895,-0.52673388,0.75672847,2.3403172,-1.9677126,-0.46462914,0.82149166,2.7198923,14.426449,2,0.15384616,6,20,1,13,2,2,0.15384616,13,0,10.060478,7.2834549,3.809401,4.5604777,5.9097023,4.8185773,2.0713673,2.9663265,0,0,1.0092918,7,0,-0.77408785,-0.45465073,0.12558208,2.1664312,-1.3482645,-0.45900047,0.18036607,2.1836724,-0.41724101,-0.21201409,0.23814498,2.4425225,6.3081002,12.530806,3.0925136,-0.62094915,-0.36015415,-1.1612012,1.4239553,4.2128758,4.770586,-0.99772382,4.4475589,14,1.0239506,3.5057638,11.076923,4.0221605,3,9.5844479,3.4347436,2.5334241,2.5323169,5,3,1,0,0.011,-1.5808901,4.6463799,0,1,6,1,1,2,0,0,0,0.96979189,-0.96979189,0.3343541,0.2646043,41.722599,2.2085397,31.616989,0,0,4.1846013,14.708499,0,20.13512,13.566921,0,32.016521,13.566921,0,0.6288622,0.45638052,0.26238593,0.37113777,0.54361951,0.10875185,109.25017,79.285484,45.583443,64.476547,94.441231,18.893101,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,173.72672,0,0,0,173.72672,0,4,0,1,0,0,0.07692308,0.032200001,31.291433,55.917152,6.6407428,25.385227,27.047791,1.5507339,0,70.572739,0,0,4.4774499,72.033905,0,26.935961,3.185575,31.291433,70.572739,7.7454643,6.6407428,97.459999,0.6193822,4.7004399,2.6449926,7.0727215,173.72672,192.35864,32.016521,0,0,20.13512,69.627121,24.814108,79.285484,201.202,252,17,64
Clc1nc(NC(C#N)(C)C)nc(NCC)n1,cyanazine,,3.22,21725-46-2,33.288307,0,0,1,2,4,0,6,0,29,2,6,16,6,48.736633,1.6805736,0,0,9,1,0,13,0,6,0,0,0,2.4849424,-2.5255778,-0.40895259,0.36380333,2.5416803,-2.5993154,-0.39784896,0.43768761,2.5184305,-2.2835371,-0.16686037,0.61050582,2.7838466,20.571692,4,0.25,6,29,0,16,2,5,0.3125,22,1,12.181798,10.129854,6.2071066,6.6462646,7.4646568,5.1928544,1.9571068,2.0606601,0,0,0.88378704,9,0,-0.80028707,-0.39765543,0.005661129,2.2835677,-0.98607314,-0.37496114,0.13836531,2.3092854,-0.50891691,-0.15573899,0.20485508,2.5411067,9.7083836,7.8026533,3.769573,0.47956061,0.47956061,-2.3813927,0,4.956955,6.302103,0,14,14,1,0,14.0625,6.0743804,4.8166351,10.860487,4.6033001,3.5984721,3.12463,6,2,1,0,0.15899999,-3.9416299,6.1326079,0,1,6,1,1,5,0,0,0,1.0968297,-1.0968297,0.20805858,0.17734265,88.225349,40.59901,0,0,44.864918,0,0,29.581947,0,5.6825762,40.472794,0,0,0,0.82012779,0.3036457,0,0.17987223,0.69635427,0.17987223,204.56168,75.73732,0,44.864918,173.68929,44.864918,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,249.42659,0,0,0,249.42659,0,5,1,1,0,0,0.8125,1.670884,0,86.37809,0,66.100677,0,0,2.6429517,0,0,142.92488,6.2315402,0,81.415947,0,19.244698,39.819687,0,18.439579,139.12669,86.519997,0.54356444,5,2.9109612,7.7022138,249.42659,257.5213,34.790218,0,0,11.365152,138.1068,65.164421,46.155369,240.698,456,20,76
Clc1c(Cl)cccn1,2 3-dichloropyridine,,3.6400001,2402-77-9,16.26038,1,1,0,0,1,0,6,0,11,0,1,8,6,19.68922,1.789929,0,0,5,2,0,3,0,1,0,0,0,2.3570278,-2.0568898,-0.62214977,0.65174824,2.0659482,-1.9086277,-0.39370665,0.9625231,2.2674642,-1.7415204,-0.358123,0.97396839,2.3904581,5.439621,0,0,6,11,0,8,1,0,0,5,0,5.9831276,5.447051,2.7320509,3.2760208,3.8045304,2.8210409,1.2053418,1.7415817,0,0,1.0148004,4,0,-0.72325331,-0.37919119,0.055397421,1.7519531,-0.71056092,-0.20673592,0.37511078,1.955525,-0.39841518,-0.14531668,0.40112668,2.0759287,2.5241907,1.0083616,1.0083616,2.6086659,2.608716,-2.6313112,0,3.5059948,3.3743706,0.000122521,14,10.911736,1.0012268,7.30E-05,6.125,2.52,1.4876033,6.3587523,2.6317253,1.5615978,2.0918112,1,0,1,0,2.2609999,-1.90658,3.5115469,0,1,6,1,1,0,0,0,0,0.37176955,-0.37176955,0.40023497,0.6228857,31.616989,24.819252,9.0107584,0,0,0,0,0,59.163895,0,0,5.6825762,0,0,0.95638633,0.49769548,0.043613669,0.043613669,0.50230455,0,124.61089,64.846474,5.6825762,5.6825762,65.446999,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,130.29347,0,0,0,130.29347,0,3,0,1,0,0,0.375,2.3884001,0,16.78553,0,0,0,0,6.5723858,52.500725,0,78.297287,3.4256999,0,16.78553,0,6.5723858,0,52.500725,0,78.297287,12.89,0.8112781,4,1.8352377,5.6729054,130.29347,142.8537,5.6825762,0,0,0,115.60014,9.0107584,5.6825762,147.99199,60,8,36
Oc1cc(C)ccc1,3-Methylphenol,,3.47,108-39-4,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3050578,-2.2782347,-0.58088893,0.64405078,2.2267742,-2.1140223,-0.47999445,0.73241794,2.4087563,-1.9876671,-0.44576406,0.78545439,2.529479,8.745656,0,0,6,16,0,8,1,0,0,10,0,5.9831276,4.7566147,4.309401,4.9831276,3.7876937,2.5449741,2.3213673,3.2103434,0,0,0.73169494,4,0,-0.76517367,-0.36018005,0.071261376,1.990448,-0.76173949,-0.24354909,0.1467538,2.1742554,-0.47914004,-0.19908324,0.17645964,2.2818766,0.86915541,3.2284312,1.4354565,1.86046,1.8602977,-1.5750345,0,3.2519605,3.2879474,-0.002622208,9.5801926,14,1.0183712,0.001565321,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,1,1,1,0,1.933,-1.49685,3.3481097,0,1,6,1,1,0,0,0,0,0.21388921,-0.21388921,0.61048049,0.88814592,76.833931,0,8.458519,0,0,0,0,18.017035,0,0,13.566921,0,0,0,1,0.27023378,0,0,0.72976619,0,116.87641,31.583956,0,0,85.29245,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,116.87641,0,0,0,116.87641,0,3,0,1,0,0,0,1.7006201,25.385227,0,0,0,3.185575,0,0,70.572739,0,38.569443,3.28438,0,25.385227,0,8.4290028,0,70.572739,0,33.326015,20.23,0.8112781,4,1.892153,5.6637831,116.87641,136.77284,0,0,0,0,103.30949,0,13.566921,108.14,61,7,36
Fc1ccc(C)cc1,p-fluorotoluene,,3.5899999,352-32-9,17.544552,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,0,7,0,1,7,0,0,0,0,0,2.2646422,-2.2666357,-0.60860634,0.58734071,2.223947,-2.1210561,-0.41383478,0.78408474,2.3693767,-1.9835274,-0.42714185,0.76315403,2.5186143,8.8554487,0,0,6,15,0,8,1,0,0,9,0,5.9831276,4.6873655,4.309401,4.9831276,3.7876937,2.5103495,2.3213673,3.2103434,0,0,0.75910217,5,0,-0.75850159,-0.3946507,0.028393356,1.9665066,-0.60391694,-0.21385336,0.19591682,2.1118586,-0.47891116,-0.19179441,0.17028633,2.2473667,0.40307838,2.0185955,2.0185955,2.3899977,2.3899977,-1.9684695,0,3.203702,3.1415355,0,14,14,1,0,6.125,2.52,1.8,4.2474833,1.6411983,1.1084435,0.87137032,0,0,1,0,2.3570001,-2.15378,3.2398813,0,1,6,1,1,0,0,0,0,0.22978231,-0.22978231,0.60981143,0.88854575,61.02544,0,9.0208454,0,0,0,0,33.825527,0,0,0,11.908636,0,0,0.89714468,0.39500767,0.10285532,0.10285532,0.60499233,0,103.87181,45.734165,11.908636,11.908636,70.046288,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,115.78045,0,0,0,115.78045,0,3,0,1,0,0,0,2.13412,0,0,9.1210184,0,3.185575,0,0,70.572739,0,48.286129,3.1136999,0,14.960114,9.1210184,3.185575,0,70.572739,0,33.326015,0,0.8112781,4,1.9905418,5.649457,115.78045,135.78542,0,0,0,0,115.78045,0,0,110.131,62,7,36
ClC=1C(=O)Oc2c(C=1C)ccc(OP(=S)(OCC)OCC)c2,coumaphos,,5.0100002,56-72-4,48.028687,0,0,3,4,4,0,6,0,38,0,4,22,14,70.508636,1.8554904,0,0,14,1,0,16,0,0,5,1,1,1.9680723,-2.4585116,-0.49107665,0.37787566,2.49909,-2.4137077,-0.3790549,0.5574311,2.67149,-2.2090905,-0.21087739,0.677854,2.7997787,32.873314,6,0.26086956,6,39,2,23,6,6,0.26086956,31,0,16.328062,14.887785,9.1462641,9.9996357,10.397996,9.6493759,4.4022474,5.4578905,0,0,0.9463594,11,0,-0.73090208,-0.42781663,-0.064176247,2.4429963,-0.91118622,-0.27508146,0.12725499,2.6071131,-0.51723373,-0.1596,0.21531354,2.7371888,6.4521403,6.4662633,6.4662633,4.4049292,4.4049292,-5.4054327,1.3033645,5.7940369,8.9767876,0,14,14,1,0,18.340265,7.7134986,4.3083901,18.756224,7.8971219,4.414464,6.7327356,5,0,1,0,4.217,-5.70962,9.0837727,0,1,11,1,2,6,0,0,0,1.6505139,-1.6505139,0.20173143,0.27733684,122.05088,15.808495,12.978266,8.458519,44.116947,0,30.298708,2.2085397,29.581947,0,4.6659718,9.3319435,16.070677,33.008488,0.59575438,0.2887204,0.17776863,0.40424559,0.71127963,0.22647695,195.75261,94.867569,58.411106,132.82677,233.71181,74.415657,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,328.57938,0,0,0,328.57938,0,6,0,2,0,0,0.68181819,4.2516999,17.921518,7.7454643,80.399452,41.852516,3.185575,3.5006065,0,56.115128,0,162.54068,8.8689003,37.705479,17.921518,0,17.173038,3.185575,52.929554,49.59798,194.7478,86.080002,0.4530769,5.523562,3.2564411,8.6225843,328.57938,366.29001,27.564837,0,0,0,235.2036,65.810951,27.564837,362.76999,1075,36,112
O=C(Nc1ccc(C(=O)O)cc1)C,4-acetamidobenzoic acid,,3.26,556-08-1,25.347137,1,1,0,0,3,0,6,0,22,3,6,13,7,36.293957,1.6497253,0,0,9,0,0,9,0,1,3,0,0,2.2511129,-2.3001425,-0.60412639,0.63328475,2.2844186,-2.3513525,-0.53807992,0.66419131,2.3512831,-1.9826798,-0.39679334,0.76623976,2.5982945,12.414863,2,0.15384616,6,22,2,13,1,3,0.23076923,14,0,9.8449354,7.0731111,5.309401,6.1378284,6.0922241,3.7032223,2.5713673,3.5436769,0,0,0.84885293,8,0,-0.81402111,-0.48976827,0.082712032,2.1321752,-0.99738526,-0.35634783,0.16445385,2.2269545,-0.4682045,-0.23428787,0.21192199,2.430038,4.226337,8.7957582,3.2825637,0.78515649,1.061595,-1.7567564,0,5.445116,4.8436589,-0.99126023,4.9453111,14,1.0514044,2.8257458,11.076923,5.0242214,3.7037036,7.3986311,3.2291043,2.3029511,1.8377655,4,2,1,0,0.87400001,-1.56373,4.780201,0,1,6,1,1,2,0,0,0,0.88271272,-0.88271272,0.36732993,0.30608088,63.233978,38.31654,0,0,0,12.949531,14.708499,0,0,13.566921,0,5.6825762,27.133842,0,0.65559655,0.26415423,0.18689029,0.34440342,0.7358458,0.15751314,115.11744,46.383339,32.816418,60.474449,129.20854,27.65803,0.5,1,0,0,0,0,1,0,0,0,1,0,175.59189,0,0,0,175.59189,0,4,0,1,0,0,0.53846157,1.3432,0,31.014997,23.862217,25.385227,27.047791,0,0,70.572739,0,36.082764,4.7705002,47.724434,0,25.385227,3.185575,20.767498,70.572739,13.004248,33.326015,66.400002,0.6193822,4.7004399,2.8132851,7.0532775,175.59189,200.3916,13.566921,0,0,5.6825762,101.55052,27.65803,46.383339,179.175,270,15,60
Clc1c(O)ccc(C(=O)OCC(C)C)c1,Isobutyl 3-chloro-4-hydroxybenzoate,,5.73,37470-52-3,32.614307,1,1,0,0,2,0,6,0,28,1,3,15,11,43.691586,1.5604138,0,0,11,1,0,13,0,0,3,0,0,2.3211224,-2.5919485,-0.63858545,0.67498571,2.5611706,-2.5609603,-0.43378076,0.73926538,2.6164715,-2.357806,-0.40553769,0.80037683,2.7952013,17.505692,3,0.2,6,28,1,15,3,4,0.26666668,21,0,11.422285,9.4141111,7.0165076,7.7151785,7.0029078,5.0384598,3.5509827,4.3626084,0,0,0.87088329,9,0,-0.78239214,-0.39484549,0.065022163,2.2753112,-0.83919644,-0.19381778,0.16220348,2.3680408,-0.52988225,-0.1508977,0.19286172,2.5266001,3.5065815,5.4764657,3.4891489,2.9046953,2.8721945,-3.0738778,0,4.6215143,5.8843699,-0.86922419,6.1773958,14,1.4738417,1.2127653,13.066667,5.915,4.1652894,11.431333,5.1217079,3.5764096,3.9031963,3,1,1,0,3.4790001,-2.8697,5.9557767,0,1,6,1,1,3,0,0,0,0.82636148,-0.82636148,0.35791439,0.36067241,108.45092,6.7282863,8.458519,22.058474,0,14.708499,0,0,29.581947,0,13.566921,0,16.070677,0,0.85985529,0.2696403,0.073173508,0.14014471,0.73035973,0.066971198,188.84508,59.219543,16.070677,30.779177,160.40471,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,219.62425,0,0,0,219.62425,0,5,0,1,0,0,0.33333334,2.8584001,25.385227,7.7454643,10.999887,20.926258,31.458588,0,3.5006065,52.929554,0,111.04411,5.82373,34.862103,25.385227,4.4107962,11.929609,0,52.929554,28.671722,105.80067,46.529999,0.56650949,4.9068904,2.9652777,7.4863939,219.62425,247.53143,13.566921,0,0,0,175.27815,17.212255,27.133842,228.67499,400,19,70
Clc1c(Cl)ccc(NC(=O)N(OC)C)c1,linuron,,3.99,330-55-2,30.67193,0,0,1,1,2,0,6,0,25,1,3,15,10,48.347797,1.9339119,0,0,9,2,0,10,0,2,2,0,0,2.3468037,-2.4055066,-0.56985801,0.52498829,2.3414271,-2.5382731,-0.27149579,0.7938832,2.3894668,-2.1284037,-0.25018558,0.85264909,2.6285148,15.96607,3,0.2,6,25,1,15,3,4,0.26666668,18,0,11.422285,9.7635479,5.7320509,6.4307213,7.0409126,4.8376942,1.7380339,2.4663265,0,0,0.9617328,9,0,-0.82382292,-0.40062508,-0.019227756,2.1545117,-1.0086735,-0.21271157,0.24857982,2.281121,-0.50910407,-0.17043388,0.25799832,2.4562583,3.6782649,6.8228111,4.2932391,2.7682972,2.7682972,-3.1977947,0,5.0168157,5.9170666,0,14,14,1,0,13.066667,5.915,3.8109641,11.724012,5.2632785,3.3681121,4.1137829,4,1,1,0,2.3989999,-3.0453401,6.0032859,0,1,6,1,1,2,0,0,0,1.0325997,-1.0325997,0.3576946,0.24268506,47.425484,15.739044,0,33.89946,35.658428,0,17.440542,0,59.163895,0,5.6825762,13.566921,5.9023595,0,0.69051242,0.35958809,0.083032183,0.30948758,0.64041191,0.22645541,161.91046,84.31575,19.46928,72.568253,150.16296,53.098972,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,234.47871,0,0,0,234.47871,0,5,0,1,0,0,0.33333334,3.0185001,0,28.579353,11.218763,0,0,68.281059,7.0012131,52.929554,0,104.91625,6.02527,35.080978,5.7386465,0,7.0012131,20.767498,52.929554,4.8299561,146.57834,41.57,0.56650949,4.9068904,2.9251337,7.4932137,234.47871,248.52745,19.46928,0,0,5.6825762,191.88631,17.440542,25.151855,249.097,394,20,70
Clc1cc([N+](=O)[O-])ccc1,3-Chloronitrobenzene,,4.0700002,121-73-3,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.3725212,-2.1019511,-0.61150455,0.65227258,2.2027977,-1.9903734,-0.41401693,0.89622176,2.3495963,-1.8450676,-0.3920669,0.91444725,2.4574807,6.0488281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,5.7070045,3.309401,3.9831276,4.6983771,2.9770691,1.8213673,2.6329932,0,0,0.97833025,5,0,-0.71296853,-0.40827063,0.06045378,1.9559468,-0.80908209,-0.20392311,0.30578405,2.1142998,-0.49109846,-0.15652329,0.33376023,2.2203562,3.1411381,2.2377355,2.2377355,2.5699153,2.5699153,-2.6673925,0,4.4745483,3.7445424,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.4872184,2.6544197,1.7396255,1.72198,3,0,1,0,2.47,-2.9094,3.7758367,1,1,6,1,1,1,0,0,0,0.5986318,-0.5986318,0.4825708,0.43147951,31.616989,40.164768,0,0,0,6.6995511,0,0,29.581947,0,0,0,33.931049,0,0.71385753,0.44729257,0.23896062,0.28614247,0.55270743,0.04718183,101.36371,63.512997,33.931049,40.6306,78.481308,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.99431,0,0,0,141.99431,0,3,1,1,0,0,1,2.2481999,0,7.0856161,0,50.935009,0,0,3.5006065,70.572739,0,41.905392,3.8106401,7.0856161,0,50.935009,3.5006065,2.7567475,70.572739,0,39.148643,45.82,0.72192812,4.321928,2.2245147,6.3255587,141.99431,156.92451,0,0,0,0,108.06326,33.931049,0,157.556,117,11,46
Nc1c(C)cc(C)cc1C,2 4 6-trimethylaniline,,3.1800001,1988/5/1,25.608309,1,1,0,0,0,0,6,0,23,1,1,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.5427721,-2.3949599,0.011408207,0.091891378,2.3301558,-2.3735189,0.123,0.18596676,2.4891343,-2.0857892,0.099413335,0.21875669,2.6492124,13.551691,0,0,6,23,0,10,1,0,0,17,0,7.7236147,6.7320509,6.1547008,6.7236147,4.6090608,3.4433756,3.1547005,4.0317106,0,0,0.69142407,5,0,-0.81139809,-0.21997374,-0.068108618,2.2501395,-1.3346281,-0.10425701,0.023800001,2.4015248,-0.4846575,-0.060586665,-0.020264497,2.5473385,1.000289,3.7479374,1.1370733,2.1629891,2.1629891,-2.0362918,0,3.309387,4.3562632,0,14,14,1,0,8.1000004,2.9387755,1.75,5.8646264,2.0413527,1.1746099,1.1971771,1,2,1,0,2.198,-1.90062,4.3578277,1,1,6,1,1,0,0,0,0,0.15728164,-0.15728164,0.39460814,0.64250845,88.225349,6.6995511,0,0,0,0,0,38.242607,0,17.742489,0,0,0,0,1,0.37098336,0,0,0.62901664,0,150.91,55.985096,0,0,94.924896,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,3,0,1,0,0,0,2.1940601,32.897186,0,0,0,9.5567245,0,0,35.286369,0,102.73479,4.5065398,0,0,0,9.5567245,2.7567475,68.183556,0,99.978043,26.02,0.72192812,4.321928,2.0634208,6.3502398,150.91,176.60074,0,0,0,17.742489,133.16751,0,17.742489,135.20999,110,13,48
O=C(OCCC)c1ccc(O)cc1,Propylparaben,,5.8400002,94-13-3,28.007517,1,1,0,0,2,0,6,0,25,1,3,13,9,35.102688,1.4041075,0,0,10,0,0,12,0,0,3,0,0,2.2117229,-2.4918132,-0.64125735,0.70453554,2.4684696,-2.4555948,-0.53807992,0.80529219,2.5380719,-2.261693,-0.49986199,0.85431087,2.6993117,15.992484,3,0.23076923,6,25,1,13,3,4,0.30769232,18,0,9.681798,7.4873247,6.2236147,6.9746914,6.236382,4.1990042,3.2784741,4.1734333,0,0,0.80013925,9,0,-0.77336669,-0.37958723,0.083391428,2.1759851,-0.83159995,-0.26386139,0.16445385,2.2694297,-0.52350843,-0.21605732,0.19305076,2.4347064,3.2600052,5.8613615,3.9027836,1.8894511,1.856775,-2.1093354,0,4.4143529,4.9975429,-0.13683459,7.7998981,14,1.4905952,0.087725013,11.076923,5.671875,3.7037036,8.4107523,4.197648,2.6816823,2.7157981,3,1,1,0,2.494,-1.93364,5.0207329,0,1,6,1,1,3,0,0,0,0.74716109,-0.74716109,0.39581814,0.39890316,108.45092,2.2085397,8.458519,22.058474,0,14.708499,0,0,0,0,13.566921,0,16.070677,0,0.8340947,0.159752,0.086623847,0.16590531,0.84024799,0.079281464,154.74338,29.637598,16.070677,30.779177,155.88495,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,185.52255,0,0,0,185.52255,0,5,0,1,0,0,0.84615386,1.959,25.385227,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,18.868406,38.569443,4.8680301,34.862103,25.385227,0,8.4290028,0,89.441139,28.671722,33.326015,46.529999,0.6193822,4.7004399,2.8630478,7.0560112,185.52255,210.09718,13.566921,0,0,0,141.17645,17.212255,27.133842,180.203,274,15,58
Clc1c(Cl)cc([N+](=O)[O-])c(Cl)c1,2 4 5-trichloronitrobenzene,,4.5100002,89-69-0,21.137587,0,0,1,1,0,0,6,0,14,0,0,12,10,29.038307,2.0741646,0,0,6,3,0,2,0,1,2,0,0,2.5932245,-2.073998,-0.63174039,0.63459462,2.2289262,-1.9573696,-0.28154972,0.99946791,2.4079044,-1.8188179,-0.27845359,1.0200555,2.4900901,4.702414,1,0.083333336,6,14,1,12,1,1,0.083333336,7,0,9.3009653,7.8200908,3.1547005,3.7236147,5.5197444,3.9442959,1.6547005,2.2996597,0,0,1.1524709,6,0,-0.67506385,-0.41094556,0.032933347,1.977283,-0.80905402,-0.14550699,0.43738255,2.1855156,-0.49076137,-0.073910341,0.46821907,2.2630434,3.6333272,1.3107502,1.3107502,4.1023312,4.1023312,-4.1269593,0,4.9048996,4.611577,0,14,14,1,0,10.083333,3.8062284,2.25,10.760031,4.0870709,2.4278374,3.6647508,3,0,1,0,3.687,-4.3779802,4.6324577,1,1,6,1,1,1,0,0,0,0.75485134,-0.75485134,0.39635503,0.34215361,15.808495,28.876022,4.5197463,0,0,6.6995511,0,0,88.745842,0,0,0,33.931049,0,0.77248049,0.68695492,0.19000401,0.22751954,0.31304508,0.03751554,137.9501,122.67689,33.931049,40.6306,55.903812,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,178.5807,0,0,0,178.5807,0,3,1,1,0,0,0,3.5550001,0,7.0856161,0,50.935009,0,0,10.50182,35.286369,0,120.20268,4.8126402,7.0856161,0,50.935009,10.50182,2.7567475,35.286369,0,117.44593,45.82,0.65002245,4.5849624,2.3698092,6.881063,178.5807,194.73808,0,0,0,0,144.64966,33.931049,0,226.446,187,17,58
OCCCCCCCCC,1-Nonanol,,5.1100001,143-08-8,29.977859,1,0,0,1,1,0,0,0,30,1,2,10,9,32.238831,1.0746278,0,0,9,0,0,20,0,0,1,0,0,2.6476049,-2.7054429,-0.2155654,0.28461072,2.6397347,-2.5593879,-0.12729864,0.27622572,2.8028789,-2.4547386,-0.12176166,0.34989157,2.8910346,21.86414,7,0.77777779,0,29,0,9,9,7,0.77777779,29,0,7.6568542,7.1040678,6.6568542,6.6568542,4.9142137,4.5233345,4.2071066,4.2071066,0,0,0.68252403,9,0,-0.80439746,-0.22607239,-0.023974137,2.4127738,-0.87370676,-0.11997174,-0.024761233,2.5498819,-0.53285629,-0.1192982,0.042838059,2.6249924,1.3327067,2.5338495,1.4367982,3.4648871,3.4648871,-2.6952405,0,0,4.4393983,0,14,14,1,0,10,9,9.1428576,10,9,9.1428576,9,1,1,1,0,3.2030001,-3.0083001,4.5757504,0,1,0,1,0,7,0,0,0,0.22042599,-0.22042599,0.82614315,1,140.06792,0,0,22.058474,0,0,0,61.02544,0,0,0,13.566921,0,0,0.92278063,0.077219337,0.077219337,0.077219337,0.92278063,0,162.12639,13.566921,13.566921,13.566921,162.12639,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,5,0,0,0,0,1,2.7293,25.385227,0,0,20.926258,0,0,0,0,132.07884,33.326015,4.5078802,0,25.385227,0,0,0,132.07884,20.926258,33.326015,20.23,0.68007702,4.1699252,2.9572949,6.2278051,175.69331,181.82216,0,0,0,0,162.12639,0,13.566921,144.258,165,7,34
O=[N+]([O-])c1c(N)cccc1,2-Nitroaniline,,4.0100002,88-74-4,18.364758,1,1,0,0,0,0,6,0,16,1,1,10,7,28.98045,1.8112781,0,0,6,0,0,6,0,2,2,0,0,2.4522195,-2.1852956,-0.5227561,0.59641075,2.2365854,-2.3262434,-0.42540085,0.69213384,2.3617873,-1.8973089,-0.40003565,0.72732002,2.5052516,7.155242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1504617,3.309401,3.9831276,4.7152143,2.7047806,1.8273503,2.6498299,0,0,0.89319623,5,0,-0.79241866,-0.41828731,0.063457079,2.0292602,-1.334249,-0.21813379,0.14305869,2.156709,-0.4907558,-0.18233718,0.1767,2.2912254,3.7573371,5.1058798,1.5902463,1.1057121,1.1057121,-1.624658,0,4.5103784,3.6766586,0,14,14,1,0,8.1000004,3.4082839,1.9911112,5.1775813,2.0540581,1.1426116,1.0635052,4,2,1,0,1.1670001,-1.89599,3.5663908,1,1,6,1,1,1,0,0,0,0.61053574,-0.61053574,0.49257749,0.42302185,47.425484,19.836529,6.6995511,0,0,0,6.6995511,0,17.742489,0,0,0,33.931049,0,0.69297081,0.39047623,0.25640336,0.30702919,0.60952377,0.050625827,91.704056,51.673538,33.931049,40.6306,80.661118,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.33466,0,0,0,132.33466,0,3,1,1,0,0,0,1.177,32.897186,7.0856161,0,50.935009,0,0,0,70.572739,0,5.513495,3.75088,7.0856161,0,50.935009,0,5.513495,103.46992,0,0,71.839996,0.72192812,4.321928,2.1508632,6.3392239,132.33466,147.8712,0,0,0,17.742489,80.661118,33.931049,17.742489,138.12599,114,12,46
O=[N+]([O-])c1ccc(N(C)C)cc1,N N-dimethyl-p-nitroaniline,,4.4299998,100-23-2,24.551929,1,1,0,0,0,0,6,0,22,0,0,12,9,36.888214,1.6767371,0,0,8,0,0,10,0,2,2,0,0,2.3266993,-2.4688439,-0.48725331,0.42426336,2.3553286,-2.5370634,-0.44812235,0.53565025,2.4171996,-2.1463583,-0.24449775,0.663032,2.6732376,14.16807,2,0.16666667,6,22,1,12,2,2,0.16666667,15,0,9.1378279,7.0203247,5.309401,5.9831276,5.6090608,3.5281563,1.8213673,2.6329932,0,0,0.82147205,7,0,-0.84271389,-0.41411704,-0.08313302,2.1959367,-0.98070198,-0.26386139,0.082540378,2.3049071,-0.49174669,-0.15026516,0.1767,2.4687374,3.9921029,3.8308644,3.8308644,1.9147317,1.9147317,-2.2782834,0,4.5087209,4.5852075,0,14,14,1,0,10.083333,4.296875,2.7777777,7.0123801,2.8775015,1.8052846,1.6815112,4,0,1,0,1.756,-2.10252,4.5211658,1,1,6,1,1,2,0,0,0,0.76595861,-0.76595861,0.37612933,0.33722141,38.31654,103.44395,0,0,0,6.6995511,0,0,0,0,0,0,33.931049,0,0.77723366,0.18603458,0.18603458,0.22276637,0.81396544,0.036731791,141.76048,33.931049,33.931049,40.6306,148.46004,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,182.39108,0,0,0,182.39108,0,4,1,1,0,0,1,1.6608,3.1243138,7.0856161,0,50.935009,0,65.794373,0,70.572739,0,5.513495,4.7423401,7.0856161,0,54.059322,0,5.513495,70.572739,0,65.794373,49.060001,0.65002245,4.5849624,2.6133058,6.8320513,182.39108,190.02472,0,0,0,0,148.46004,33.931049,0,166.17999,206,15,56
Nc1c(N)cccc1,1 2-Phenylenediamine,,3.4000001,95-54-5,18.094343,1,1,0,0,0,0,6,0,16,2,2,8,6,22.490225,1.4056391,0,0,6,0,0,8,0,2,0,0,0,2.3570278,-2.2699599,-0.52645808,0.59454662,2.168395,-2.3999166,-0.42558539,0.69407851,2.3460557,-1.9044498,-0.40103322,0.72692341,2.5317962,7.4256558,0,0,6,16,0,8,0,0,0,10,0,5.9831276,4.4641018,3.309401,3.9831276,3.8045304,2.4047005,1.8273503,2.6498299,0,0,0.76471788,4,0,-0.81115127,-0.33466536,0.06187417,1.9711199,-1.335182,-0.21781965,0.1434039,2.1396015,-0.40547937,-0.18282914,0.16132672,2.2959821,2.1323793,5.1731663,0.26461679,0.53805763,0.53805763,-0.91054952,0,3.5290372,3.3545296,0,14,14,1,0,6.125,2.52,1.4876033,3.716748,1.4002867,0.76363528,0.65056413,2,4,1,0,0.56,-0.82664001,3.2836647,1,1,6,1,1,0,0,0,0,0.19860958,-0.19860958,0.41802841,0.5,63.233978,13.399102,0,0,0,0,0,0,35.484978,0,0,0,0,0,1,0.31649655,0,0,0.68350345,0,112.11806,35.484978,0,0,76.63308,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,112.11806,0,0,0,112.11806,0,3,0,1,0,0,0,0.85100001,65.794373,0,0,0,0,0,0,70.572739,0,5.513495,3.52668,0,0,0,0,5.513495,136.36711,0,0,52.040001,0.8112781,4,1.8352377,5.6729054,112.11806,130.8718,0,0,0,35.484978,76.63308,0,35.484978,108.144,60,8,36
O=CCCCCCC,Heptaldehyde,,3.8399999,111-71-7,22.457102,1,0,0,1,1,0,0,0,22,0,1,8,6,25.153042,1.1433201,0,0,7,0,0,14,0,0,1,0,0,2.5399699,-2.6531043,-0.15713541,0.033870693,2.5978067,-2.4961786,-0.062084936,0.123,2.7574723,-2.4048584,0.036070101,0.1057,2.8476624,16.262897,5,0.71428573,0,21,1,7,6,5,0.71428573,20,0,6.2426405,5.5211325,5.112884,5.2426405,3.9142137,3.3510573,3.115355,3.2071068,0,0,0.69128907,7,0,-0.79966289,-0.22212464,-0.1261293,2.2347836,-0.80804926,-0.18335173,-0.037,2.3665113,-0.53138816,-0.099731669,-0.054299999,2.4503999,1.6183097,2.466814,2.466814,2.5224342,2.5224342,-1.8858066,0,0.68982542,3.4534197,0,14,14,1,0,8,7,7.1999998,7.054143,6.0467501,6.10812,5.33183,1,0,1,0,2.414,-1.8931,3.6174152,0,1,0,1,0,5,0,0,0,0.28829727,-0.28829727,0.71934009,1,92.642426,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.75273246,0.094164819,0.094164819,0.24726753,0.90583515,0.15310271,108.45092,13.566921,13.566921,35.625397,130.5094,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,4,1,0,0,0,1,2.1557,0,0,44.007435,0,0,0,0,0,94.342026,33.326015,3.4823,23.862217,0,0,0,0,94.342026,0,53.471233,17.07,0.75787848,3.8073549,2.6100054,5.5676222,144.07632,144.76721,13.566921,0,0,0,108.45092,22.058474,13.566921,114.188,84,5,26
O=[N+]([O-])C(CO)(CO)CO,tris(hydroxymethyl)nitromethane,,4.71,126-11-4,18.151136,1,0,0,1,3,0,0,0,19,3,6,10,5,32.571659,1.7142978,0,0,4,0,0,9,0,1,5,0,0,4.1774755,-2.5265999,-0.76385206,0.80287957,2.7381239,-2.8019636,-0.93311262,0.59000206,2.4478943,-2.401279,-0.63865978,0.89207786,2.8416536,11.094863,4,0.44444445,0,18,1,9,4,4,0.44444445,17,0,8.1986704,5.2266712,2.6213202,2.6213202,4.6253562,2.5980988,1.0606601,1.0606601,0,0,1.0909936,4,0,-0.77561349,-0.43654758,0.24328789,2.2656455,-0.96912736,-0.61995995,-0.002367238,2.0625899,-0.54237539,-0.29938909,0.27216741,2.3965304,6.4069562,8.9580946,4.5217004,-1.0426362,-1.0426362,0.39152825,0,1.0224698,3.1872463,0,14,14,1,0,10,4,1.9911112,8.9439201,3.5286853,1.7367978,3.1560278,6,3,1,0,-1.7079999,0.25637001,3.0494461,1,1,0,1,0,4,0,0,0,1.1649605,-1.1649605,0.28933847,0.22616445,4.0280342,0,0,0,0,66.175423,0,0,0,0,0,40.700764,33.931049,0,0.02781114,0.51528758,0.51528758,0.97218883,0.48471245,0.45690131,4.0280342,74.631813,74.631813,140.80724,70.203461,66.175423,0.5,1,0,0,0,0,1,0,0,0,1,0,144.83527,0,0,0,144.83527,0,2,1,0,0,0,0,-2.0211999,76.155678,7.0856161,0,113.71378,0,0,0,0,0,0,3.09828,7.0856161,76.155678,50.935009,0,0,0,62.778774,0,106.51,0.68007702,4.1699252,1.9655962,6.3651419,144.83527,130.19873,0,0,0,0,70.203461,33.931049,40.700764,151.118,114,15,42
c12c3c4c5c(c1cccc2ccc3ccc4)cccc5,Benzo[e]pyrene,,4.1599998,192-97-2,43.201515,0,0,1,1,0,0,20,0,32,0,0,20,20,30.541887,0.95443398,0,0,20,0,0,12,0,0,0,0,0,1.5657334,-2.2816579,-0.63247508,0.67997372,2.2391224,-2.0360248,-0.50767046,0.80493897,2.4954472,-1.8962117,-0.46597162,0.86489773,2.6383994,13.118484,0,0,24,36,0,24,0,0,0,12,0,13.104083,10.928204,10.928204,13.104083,9.9326534,6.9760675,6.9760675,9.9326534,0,0,0.70950943,7,0,-0.75193143,-0.4131628,0.077388421,2.6194682,-0.54172379,-0.25782678,0.17065538,2.8576286,-0.39905003,-0.20267159,0.21005824,2.9925277,0,3.3650939,3.3650939,5.6868677,5.6868677,-7.753798,0,11.052803,8.1941519,0,14,14,1,0,12.534722,4.75,1.7563776,8.1248331,3.0010989,1.089,1.2191714,0,0,1,1,6.1300001,-8.3479004,8.221899,1,1,24,0,5,0,2,0,0,0,0,0,0,207.37025,0,0,0,0,0,0,207.37025,0,0,0,0,0,0,1,0,0,0,1,0,207.37025,0,0,0,207.37025,0,0.2857143,0.40000001,0,0,0,0,1,0,0,0,1,0,207.37025,0,0,0,207.37025,0,5,0,5,0,0,0,5.7371998,0,0,0,0,0,0,0,232.30193,0,0,8.7651997,0,0,0,0,20.583715,211.71822,0,0,0,0.52936089,5.5849624,2.6327312,8.4075422,207.37025,338.57196,0,0,0,0,207.37025,0,0,252.31599,652,41,120
S(C)c1c(O)cccc1,o-Methylthiophenol,,4.4899998,1073-29-6,21.356344,1,1,0,0,1,0,6,0,17,1,2,9,8,25.835384,1.5197284,0,0,7,0,0,8,0,0,1,0,1,2.3545578,-2.240238,-0.58510774,0.62397689,2.1997182,-2.0914643,-0.42986274,0.78234321,2.4359541,-1.9036205,-0.39219555,0.84327328,2.5671089,11.025656,1,0.11111111,6,17,0,9,2,1,0.11111111,11,0,6.6902347,5.9813595,4.309401,4.9831276,4.342535,3.8880744,1.8273503,2.6498299,0,0,0.83026856,5,0,-0.75898212,-0.38360146,0.052277882,1.9779042,-0.76260281,-0.21461573,0.16853674,2.2008033,-0.44517344,-0.17631839,0.25908408,2.3054092,1.5497558,3.2955029,1.6086502,1.8578194,1.8579564,-2.0150096,0,3.4864671,3.9706585,-0.000799702,10.096725,14,1.0065235,0.000476945,7.1111112,3.2396693,1.704142,6.4160252,2.8811805,1.494592,2.0539696,1,1,1,0,2.188,-2.0443299,4.0731716,0,1,6,1,1,1,0,0,0,0.30012885,-0.30012885,0.45469654,0.63119203,63.233978,35.569111,8.458519,0,0,0,0,0,0,19.760618,13.566921,0,0,0,1,0.23705627,0,0,0.76294374,0,140.58914,33.327538,0,0,107.26161,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.58914,0,0,0,140.58914,0,3,0,1,0,0,0.11111111,2.1141,25.385227,0,0,0,0,33.241909,0,70.572739,0,37.462971,3.9888799,0,25.385227,1.5507339,5.2434282,0,70.572739,0,63.910713,20.23,0.7642045,4.1699252,2.0751474,6.0174446,140.58914,159.15573,0,0,0,0,127.02223,0,13.566921,140.20599,86,10,40
O=[N+]([O-])c1cc(C)ccc1,3-Nitrotoluene,,4.1399999,1999/8/1,19.691551,1,1,0,0,0,0,6,0,17,0,0,10,8,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3725212,-2.2575967,-0.47142288,0.45365888,2.2711525,-2.1259315,-0.30864131,0.5694558,2.4040346,-1.9920353,-0.26225558,0.63928813,2.5366166,8.9084492,1,0.1,6,17,1,10,1,1,0.1,10,0,7.5604777,5.5731111,4.309401,4.9831276,4.6983771,2.9101224,2.3213673,3.2103434,0,0,0.83095485,5,0,-0.75118327,-0.39597917,0.013560691,2.0713801,-0.8091498,-0.20427027,0.10965548,2.1999285,-0.49250245,-0.15074056,0.17729309,2.3252695,2.9088211,2.7367024,2.7367024,2.3122761,2.3122761,-2.2999356,0,4.2505293,3.7642233,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.5139828,2.2070715,1.420032,1.2169753,3,0,1,0,2.1760001,-2.64903,3.7593644,1,1,6,1,1,1,0,0,0,0.53620178,-0.53620178,0.53658664,0.48171744,45.216946,35.645023,0,0,0,6.6995511,0,18.017035,0,0,0,0,33.931049,0,0.70876127,0.37236205,0.24321657,0.29123873,0.62763792,0.048022151,98.878998,51.948082,33.931049,40.6306,87.561516,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,139.5096,0,0,0,139.5096,0,3,1,1,0,0,0,1.9032201,0,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,36.082764,3.78334,7.0856161,0,50.935009,3.185575,2.7567475,70.572739,0,33.326015,45.82,0.72192812,4.321928,2.2245147,6.3255587,139.5096,156.5452,0,0,0,0,105.57855,33.931049,0,137.138,117,11,46
OC(CC)C,2-butanol,,1.42,78-92-2,14.50993,1,1,0,0,1,0,0,0,15,1,2,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.5395389,-2.5715327,-0.14934459,0.22166491,2.5338128,-2.5429716,-0.10511065,0.24267356,2.5961924,-2.3368671,-0.065356284,0.29615006,2.7650032,10.93207,1,0.25,0,14,0,4,3,1,0.25,14,0,4.2844572,3.7316706,3.284457,3.284457,2.2700555,1.9509043,1.6927054,1.6927054,1,1,0.71809322,3,0,-0.80464876,-0.20475601,-0.052609023,1.987843,-0.87452865,-0.13995436,-0.027419165,2.0525305,-0.5294621,-0.10880601,0.017309558,2.1890137,1.3484681,2.195436,1.1340429,0.65871155,0.65871155,-0.37869471,0,0,2.16747,0,14,14,1,0,5,2.25,4,5,2.25,4,2.25,1,1,1,0,1.013,-0.24419001,2.2247968,0,1,0,1,0,1,0,0,0,0.22314917,-0.22314917,0.68159413,1,74.625397,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.85962957,0.14037044,0.14037044,0.14037044,0.85962957,0,83.083916,13.566921,13.566921,13.566921,83.083916,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.77719998,25.385227,0,6.4686494,0,0,0,0,0,18.868406,66.652031,2.19718,0,25.385227,0,6.4686494,0,18.868406,0,66.652031,20.23,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,74.123001,18,2,16
N(=Nc1ccc(N(C)C)cc1)c1ncccc1,4-(2-pyridylazo)N N-dimethlaniline,,6.3299999,13103-75-8,36.615101,0,0,1,1,3,0,12,0,31,0,3,17,12,44.171402,1.4248838,0,0,13,0,0,14,0,4,0,0,0,1.6179122,-2.4707599,-0.53870964,0.60250705,2.3461127,-2.5368612,-0.45967218,0.7216087,2.4238775,-2.1454868,-0.40403089,0.76553959,2.6726546,19.924898,3,0.16666667,12,32,1,18,2,3,0.16666667,19,0,12.087576,9.9076567,8.1188021,9.3889055,8.2540197,5.3570957,3.1100423,4.5412416,0,0,0.74652624,11,0,-0.84288031,-0.37887973,0.065299988,2.2428257,-0.98069787,-0.26386139,0.14336829,2.4104745,-0.47984096,-0.18283896,0.16198023,2.5468175,7.0684357,4.9318123,4.9318123,2.2523317,2.2524366,-3.3409822,0,7.4768534,6.8800144,0.000250831,14,10.60051,1.002333,0.000149555,13.432098,6.8052931,4.3017831,8.86654,4.3626704,2.6936331,2.2753994,4,0,1,0,3,-2.2582099,6.8172913,1,1,13,1,2,3,0,0,0,0.74799895,-0.74799895,0.2456639,0.33337823,117.35902,67.79892,26.999058,11.190562,0,0,0,0,0,18.842079,0,5.6825762,0,0,0.97707456,0.098940723,0.022925425,0.022925425,0.90105927,0,242.18964,24.524654,5.6825762,5.6825762,223.34755,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,247.87221,0,0,0,247.87221,0,6,1,2,0,0,0.82352942,3.563,3.1243138,16.78553,0,0,0,99.120392,0,140.71664,0,7.8414154,6.9182,0,50.111546,3.1243138,0,7.8414154,140.71664,0,65.794373,40.849998,0.54234898,5.1699252,3.2531326,7.8199387,247.87221,284.21103,24.524654,0,0,0,212.157,11.190562,24.524654,226.28299,606,21,82
Cc1c2c(nccc2)ccc1,5-methylquinoline,,5.1599998,7661-55-4,24.701138,1,1,0,0,1,0,10,0,20,0,1,11,10,24.689957,1.2344978,0,0,10,0,0,9,0,1,0,0,0,2.0351064,-2.2776372,-0.54405737,0.61012369,2.235054,-2.1153286,-0.4476386,0.70838195,2.406755,-1.9756881,-0.40431207,0.75361782,2.5598164,11.158863,0,0,11,21,0,12,1,0,0,10,0,7.6817985,6.4113154,5.9641018,6.9746914,5.3770099,3.6811645,3.1993587,4.4687619,0,0,0.70705819,5,0,-0.75291836,-0.36212817,0.062886119,2.1844141,-0.70624888,-0.25020573,0.14377359,2.3530884,-0.47859165,-0.183208,0.17037836,2.5060964,2.0902934,2.6237357,2.6237357,2.6258764,2.650394,-2.7251527,0,5.2783813,4.5655355,0.056123126,14,8.2257738,1.2413061,0.034434207,7.6388888,3.1640625,1.4512472,5.0309548,1.9848856,0.87101924,0.90780634,1,0,1,0,2.5748999,-2.44734,4.6532493,0,1,11,1,2,0,0,0,0,0.26839912,-0.26839912,0.36820614,0.90852714,94.850967,26.999058,0,0,0,0,0,18.017035,0,0,0,5.6825762,0,0,0.96095783,0.16282837,0.039042186,0.039042186,0.83717161,0,139.86707,23.69961,5.6825762,5.6825762,121.85002,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.54964,0,0,0,145.54964,0,3,0,2,0,0,0.18181819,2.54322,0,16.78553,0,0,3.185575,0,0,110.14738,0,33.326015,4.6479998,0,16.78553,0,3.185575,4.7171016,105.43027,0,33.326015,12.89,0.71860999,4.5849624,2.1648667,6.6281958,145.54964,189.68312,5.6825762,0,0,0,139.86707,0,5.6825762,143.189,140,15,56
N(CCCCCCCCCCCC)(C)C,N N-dimethyldodecylamine,,5.9000001,112-18-5,46.410583,0,0,1,2,1,0,0,0,46,0,1,15,14,47.200794,1.0261042,0,0,14,0,0,31,0,1,0,0,0,2.8668132,-2.738615,0.022977512,0.039051689,2.664077,-2.6838009,0.123,0.123,2.8305144,-2.4819355,0.1057,0.1057,2.9206958,35.869415,11,0.78571427,0,45,0,14,13,11,0.78571427,45,0,11.355525,11.225389,10.778174,10.778174,7.2700558,6.9177618,5.7071066,5.7071066,0,0,0.64520353,13,0,-0.86417961,-0.1370225,-0.12094831,2.6159236,-0.95310152,-0.037,-0.037,2.7451568,-0.53463078,-0.054299999,-0.054299999,2.8332434,2.1856618,1.6203467,1.6203467,2.7135198,5.5382428,-4.9252076,0,0,6.8631606,0.99928141,14,3.856786,1.0059371,4.3151813,15,12.071428,14,15,12.071428,14,12.071428,1,0,1,0,5.0999999,-4.6543899,6.9872174,0,1,0,1,0,11,1,0,0,0.27031943,-0.27031943,0.33172056,1,187.49339,88.098427,0,0,0,0,0,108.45092,0,0,0,0,0,0,1,0,0,0,1,0,275.59183,0,0,0,275.59183,0,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,275.59183,0,0,0,275.59183,0,7,0,0,0,0,1,4.4689002,0,3.1243138,0,18.439579,0,65.794373,0,0,188.68405,33.326015,7.0398002,0,3.1243138,0,0,0,188.68405,18.439579,99.120392,3.24,0.54200274,4.8073549,3.5242109,7.4179001,275.59183,282.33105,0,0,0,0,275.59183,0,0,213.409,548,12,56
O=C(O)C(O)(CC(=O)O)CC(=O)O,citric_acid,,2.5699999,77-92-9,21.508345,0,0,2,4,7,0,0,0,21,7,14,13,3,33.077408,1.5751146,0,0,6,0,0,8,0,0,7,0,0,4.3661151,-2.4897442,-0.54747319,0.52248627,2.6606603,-2.6563029,-0.53947544,0.43599299,2.5163462,-2.3082192,-0.34254473,0.64423949,2.835217,11.619656,5,0.41666666,0,20,3,12,4,5,0.41666666,17,0,10.646264,6.4278131,3.4142137,3.6462643,5.7763801,3.1710131,1.6642135,1.8122785,0,0,1.0908952,6,0,-0.75486881,-0.49329126,0.13536495,2.2575231,-0.9347508,-0.48959371,0.037487574,2.1294873,-0.50746322,-0.24784119,0.23502363,2.4416623,7.6198616,14.16655,3.4179616,-2.0561054,-1.6191722,0.35033724,0,2.8639534,4.0318766,-2.9909403,3.5441496,14,1.0568441,11.208171,13,5.0242214,4.6875,10.353063,3.9180312,3.5905898,3.1202786,7,4,1,0,-1.526,0.86063999,3.7493827,0,1,0,1,0,5,0,0,0,1.4412353,-1.4412353,0.22857288,0.18143579,0,0,31.616989,0,0,0,44.125496,0,0,40.700764,0,13.566921,40.700764,0,0.42362696,0.55631143,0.31789225,0.57637304,0.44368854,0.25848079,72.317749,94.968445,54.267685,98.393181,75.742485,44.125496,0.5,1,0,0,0,0,1,0,0,0,1,0,170.71094,0,0,0,170.71094,0,3,0,0,0,0,0,-1.2485,25.385227,23.236393,71.586647,76.155678,0,0,0,0,37.736813,0,3.70912,71.586647,25.385227,76.155678,0,0,37.736813,23.236393,0,132.13,0.5894835,4.5849624,2.4775453,7.1236811,170.71094,168.7229,0,0,0,0,31.616989,44.125496,94.968445,192.123,246,16,58
OCCN,ethanolamine,,3.4000001,141-43-5,10.089551,1,1,0,0,2,0,0,0,11,2,4,4,2,16.402264,1.4911149,0,0,2,0,0,7,0,1,1,0,0,1.9747449,-2.4435847,-0.44885939,0.54572862,2.3835685,-2.6981754,-0.48795205,0.45935303,2.2146091,-2.191601,-0.35758513,0.59865052,2.6201627,6.9924488,1,0.33333334,0,10,0,3,3,1,0.33333334,10,0,3.4142137,2.4387774,1.4142135,1.4142135,1.9142135,1.2244761,0.5,0.5,0,0,0.8716538,3,0,-0.83288938,-0.30959904,0.11646914,1.7138067,-1.3631978,-0.35794705,0.035996772,1.5924672,-0.51453227,-0.19961992,0.14522265,1.9199679,3.3433342,3.1224508,1.0149988,-2.7920315,-0.52824765,0.45519987,0,0,1.5906296,0.99455994,14,4.7379732,1.034367,3.1083813,4,3,4,4,3,4,3,2,3,1,0,-1.3200001,0.92063999,1.6273741,0,1,0,1,0,1,0,0,0,0.34726191,-0.34726191,0.58317763,0.62993538,0,0,20.299505,0,22.058474,0,0,0,0,17.742489,0,13.566921,0,0,0.51640213,0.42501044,0.18416454,0.4835979,0.57498956,0.29943335,38.041996,31.30941,13.566921,35.625397,42.357979,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,73.667389,0,0,0,73.667389,0,2,0,0,0,0,1,-1.0626,58.282413,0,0,39.365837,0,0,0,0,0,0,1.61402,0,25.385227,0,0,32.897186,0,39.365837,0,46.25,0.95443398,2.5849626,1.4591479,3.4464393,73.667389,61.983322,0,0,0,0,42.357979,0,31.30941,61.084,10,1,10
Clc1cc(CC#N)ccc1,3-chlorobenzyl cyanide,,5.0799999,1529-41-5,21.360758,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,0,8,1,0,6,0,1,0,0,0,2.2293503,-2.2478724,-0.5723334,0.56405121,2.2615073,-2.1702456,-0.44886127,0.73277855,2.3713179,-1.9701842,-0.26305768,0.78019702,2.5460851,7.6392422,1,0.1,6,16,0,10,2,2,0.2,9,1,7.3973413,6.0976148,4.5165076,5.3973413,4.8256984,3.3190274,2.5284741,3.5412414,0,0,0.82239777,6,0,-0.74117577,-0.40735734,0.072522908,2.0034983,-0.70087576,-0.24539731,0.19740008,2.1612685,-0.46094674,-0.18312474,0.34517598,2.3051531,2.0915332,2.5469906,2.5469906,2.6048028,2.6048028,-2.6739402,0,4.3872151,4.1115632,0,14,14,1,0,8.1000004,4,2.6508875,6.177103,2.9471438,1.8983862,1.8204811,1,0,1,0,2.283,-2.53157,4.3103385,0,1,6,1,1,2,0,0,0,0.28716034,-0.28716034,0.45854029,0.68085009,47.425484,24.819252,15.808495,0,0,0,0,18.017035,29.581947,0,17.742489,0,0,0,1,0.42596954,0,0,0.57403046,0,153.3947,65.341469,0,0,88.05323,0,0.5,1,0,0,0,0,1,0,0,0,1,0,153.3947,0,0,0,153.3947,0,3,0,1,0,0,0.2,2.406054,0,0,0,47.661102,3.185575,18.868406,3.5006065,70.572739,0,39.148643,4.0769,0,31.059357,0,23.287928,0,89.441139,0,39.148643,23.790001,0.72192812,4.321928,2.4005287,6.3009143,153.3947,176.98004,17.742489,0,0,0,115.35271,20.299505,17.742489,151.59599,124,10,44
S(SC(=S)N(CCCC)CCCC)C(=S)N(CCCC)CCCC,TBTD;tetra-n-butyl-thiuramdisulfide,,3.8299999,1634-02-2,69.48455,0,0,2,4,2,0,0,0,60,0,2,24,18,83.237488,1.3872914,0,0,18,0,0,36,0,2,0,0,4,4.3790441,-2.6902673,0.002900832,0.043021061,2.6027868,-2.6882868,0.123,0.21818727,2.6822741,-2.4136896,0.1057,0.44384804,2.8953042,47.87545,15,0.65217394,0,59,2,23,8,17,0.73913044,57,0,18.208897,19.278688,13.485281,13.639982,11.599284,12.490042,6.8284273,6.8284273,0,0,0.81527323,13,0,-0.84486079,-0.24046743,-0.11697894,2.6435189,-0.95802343,-0.099087663,0.048369728,2.7394376,-0.53123873,-0.054299999,0.18146239,2.940496,6.661242,4.3274493,4.3274493,6.097672,6.097672,-6.4817772,0,2.5648322,11.622251,0,14,14,1,0,24,16.467455,12.085612,27.558281,19.02367,14.022331,21.844152,2,0,1,1,7.54,-9.0518999,11.927627,0,1,0,0,0,15,2,0,0,0.6195128,-0.6195128,0.18679915,0.41486096,265.40509,81.198021,62.769024,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.096000418,0,0,0.90399957,0,452.84552,43.473358,0,0,409.37216,0,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,452.84552,0,0,0,452.84552,0,7,1,0,0,0,0.91666669,6.7420001,0,6.2486277,0,73.758316,0,0,0,0,150.94725,284.05161,12.316,0,6.2486277,0,0,0,150.94725,73.758316,284.05161,70.660004,0.40168962,5.523562,3.5608687,8.8810835,452.84552,456.87262,62.769024,0,0,0,368.77313,21.303349,62.769024,408.76401,1586,29,98
O=C(O)CCC1CCCCC1,3-cyclohexylpropanoic acid,,3.3900001,701-97-3,28.112688,1,0,0,1,2,0,0,0,27,2,4,11,8,33.852638,1.2538013,0,0,9,0,0,16,0,0,2,0,0,2.0517428,-2.8150253,-0.52891272,0.49389601,2.7549713,-2.6731546,-0.46424091,0.48886511,2.8998711,-2.5617948,-0.34902829,0.62278157,3.0086269,18.449312,3,0.27272728,0,27,1,11,3,3,0.27272728,26,0,8.1044483,6.8825598,6.0270977,6.1044478,5.2876935,4.5060291,4.0782981,4.1329932,0,0,0.77440882,7,0,-0.79936355,-0.3955515,0.066839568,2.546813,-0.87260324,-0.2810908,0.074135259,2.6673758,-0.53085387,-0.21985167,0.17607884,2.7632465,2.2704241,4.9318104,2.1232731,2.4184487,2.4996936,-2.0870011,0,0.9545055,4.4079967,-0.99042404,4.9853606,14,1.0555308,2.7712724,9.090909,4.7928996,3.7869823,8.3203554,4.3443375,3.4030354,3.2860391,2,1,1,0,2.47,-2.78479,4.4641399,0,1,6,1,1,5,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,97.059509,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.81723642,0.17538479,0.087692395,0.18276361,0.82461518,0.095071211,126.43492,27.133842,13.566921,28.275419,127.5765,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,154.71034,0,0,0,154.71034,0,4,0,1,0,0,0,2.4315,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,132.07884,0,4.34448,23.862217,0,29.796022,0,0,132.07884,7.7454643,0,37.299999,0.68403846,4.4594316,2.6487896,6.559793,154.71034,180.90831,0,0,0,0,112.868,14.708499,27.133842,156.22499,174,10,48
[Se](Cl)c1ccccc1,phenyl selenyl chloride,,5.23,5707-04-0,19.843966,1,1,0,0,0,0,6,0,13,0,0,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,0,0,0,2.1889248,-2.1608274,-0.65104979,0.69583338,2.1001,-2.1942244,-0.53807992,0.80591482,2.196095,-1.8075179,-0.49986199,0.85431087,2.4707284,9.0660353,1,0.125,6,13,0,8,2,1,0.125,7,0,5.8199911,6.6419649,3.3867514,4.112884,3.9318516,5.3766952,1.9106836,2.8164966,0,0,1.1707891,5,0,-0.76002449,-0.39211181,0.078424431,1.8445911,-1.0348796,-0.26386139,0.16445385,1.9385381,-0.39983809,-0.18096501,0.19305076,2.1906955,1.4299326,1.2760754,1.2760754,2.4853852,2.4853852,-2.7111001,0,3.2050207,3.8983788,0,14,14,1,0,6.125,3.1111112,1.8,7.3849006,3.8605053,2.2897913,3.5636809,0,0,1,0,2.4979999,-2.1796801,4.1270328,0,1,6,1,1,1,0,0,0,0.25370237,-0.25370237,1,0.67340291,0,0,0,0,0,29.791748,0,79.042473,3.5804653,0,31.288446,0,0,0,0.79268545,0.79268545,0,0.20731454,0.20731454,0.20731454,113.91138,113.91138,0,29.791748,29.791748,29.791748,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.70314,0,0,0,143.70314,0,3,1,1,0,0,1,1.1698999,2.7980287,34.051826,0,0,0,0,0,88.215919,0,38.853455,3.7683001,0,0,0,0,2.7980287,88.215919,0,72.905281,0,0.8112781,4,2.0596514,5.6422834,143.70314,159.27888,0,0,0,0,113.91138,29.791748,0,191.52199,64,7,34
Clc1ccc(CC#N)cc1,4-Chlorobenzyl cyanide,,5.21,140-53-4,21.360758,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,0,8,1,0,6,0,1,0,0,0,2.1749735,-2.2491524,-0.58276832,0.55298108,2.2601423,-2.1715696,-0.4482666,0.80591482,2.3690143,-1.9711354,-0.24994287,0.85431087,2.5447426,7.6392422,1,0.1,6,16,0,10,2,2,0.2,9,1,7.3973413,6.0976148,4.5165076,5.3973413,4.8256984,3.3190274,2.5284741,3.5412414,0,0,0.82239777,7,0,-0.74045604,-0.38488814,0.081263646,2.0029345,-0.70080036,-0.26386139,0.1945435,2.1593239,-0.46075466,-0.18303162,0.31625989,2.3038721,2.0977945,2.594275,2.594275,2.5897858,2.5897858,-2.6640227,0,4.3873906,4.1115866,0,14,14,1,0,8.1000004,4,2.6508875,6.177103,2.9471438,1.8983862,1.8204811,1,0,1,0,2.2460001,-2.53157,4.3103385,0,1,6,1,1,2,0,0,0,0.28947777,-0.28947777,0.45478046,0.67539948,31.616989,24.819252,15.808495,0,0,0,0,33.825527,29.581947,0,17.742489,0,0,0,1,0.52902716,0,0,0.47097284,0,153.3947,81.149963,0,0,72.244736,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.3947,0,0,0,153.3947,0,4,0,1,0,0,0.2,2.406054,0,0,0,47.661102,3.185575,18.868406,3.5006065,70.572739,0,39.148643,4.0769,0,31.059357,0,23.287928,0,89.441139,0,39.148643,23.790001,0.72192812,4.321928,2.4925668,6.2827125,153.3947,176.98004,17.742489,0,0,0,115.35271,20.299505,17.742489,151.59599,127,10,44
FC(F)(F)c1ccc(C(=O)O)cc1,1' 1' 1'-trifluoro-p-toluic acid,,3.4400001,455-24-3,20.688965,1,1,0,0,2,0,6,0,18,2,4,13,10,32.694122,1.8163401,0,0,8,0,3,5,0,0,2,0,0,2.4191444,-2.2040081,-0.60917383,0.65430945,2.35552,-2.1330631,-0.51337063,0.71099663,2.4594235,-1.9808184,-0.42966276,0.79049712,2.5514097,10.033035,1,0.07692308,6,18,1,13,2,2,0.15384616,11,0,10.060478,6.2987566,4.309401,5.0604777,5.9097023,3.3160448,2.3213673,3.2550015,0,0,1.0244651,7,0,-0.71680087,-0.4197154,0.10642142,2.1005342,-0.8541131,-0.2922377,0.26019999,2.2160645,-0.46424147,-0.22336368,0.21620467,2.3518505,3.1693251,5.4355669,2.5788665,1.8564004,2.1295679,-2.2531316,0,4.2129803,4.002131,-0.99677956,4.5093184,14,1.021932,3.4209316,11.076923,4.0221605,3,8.0205822,2.8253508,2.0533383,1.7431505,2,1,1,0,2.51776,-2.41083,3.9725361,0,1,6,1,1,1,0,0,0,0.89847231,-0.89847231,0.46587747,0.28560829,63.233978,4.4170794,0,0,0,0,23.754002,0,0,13.566921,35.725906,0,13.566921,0,0.75807238,0.40747952,0.087945662,0.24192765,0.59252048,0.15398198,116.94389,62.859749,13.566921,37.320923,91.40506,23.754002,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,154.2648,0,0,0,154.2648,0,4,0,1,0,0,0,2.7151,0,7.7454643,0,25.385227,30.233366,0,7.7595162,70.572739,0,44.880341,3.85203,23.862217,44.880341,33.144741,6.37115,0,70.572739,7.7454643,0,37.299999,0.6193822,4.7004399,2.6449926,7.0727215,154.2648,180.66013,0,0,0,0,112.42247,14.708499,27.133842,190.12,252,17,64
ClCCl,dichloromethane,,1.72,1975/9/2,7.4535861,1,1,0,0,0,0,0,0,5,0,0,3,2,7.6096406,1.5219281,0,0,1,2,0,2,0,0,0,0,0,1.6329932,-1.9664046,-0.080189936,0.031815909,2.0389657,-1.9363434,0.21342711,0.59109378,2.151062,-1.7037416,0.18530171,0.50503504,2.3255365,3.0264139,0,0,0,4,0,2,2,0,0,4,0,2.7071068,2.9748936,0.70710677,0.70710677,1.4142135,1.6035675,0,0,0,0,1.2888234,2,0,-0.63670385,-0.2391941,-0.12718825,1.1862774,-0.72162139,0.046968967,0.42463565,1.4357145,-0.41495353,0.027798871,0.34753221,1.509257,0.65022331,0.98029315,0.98029315,1.5036911,1.5036911,-1.0797349,0,0,1.4334673,0,14,14,1,0,3,2,0,8.2913504,10.642047,0,29.412313,0,0,1,0,1.30436,-0.82660002,1.6295868,1,1,0,1,0,0,0,0,0,0.1887618,-0.1887618,1,0.5,0,0,0,20.430908,0,0,0,0,59.163895,0,0,0,0,0,1,0.74331355,0,0,0.25668645,0,79.594803,59.163895,0,0,20.430908,0,0.5,1,0,0,0,0,1,0,0,0,1,0,79.594803,0,0,0,79.594803,0,1,1,0,0,0,1,1.4215,0,0,0,19.498468,0,0,0,0,0,78.297287,1.6573,0,0,0,0,0,0,19.498468,78.297287,0,0.99107605,2,0.91829586,2.5,79.594803,64.335419,0,0,0,0,59.163895,20.430908,0,84.932999,4,0,6
Brc1ccc(C(=O)OC)cc1,methyl-4-bromobenzoate,,4.8600001,619-42-1,23.40155,1,1,0,0,1,0,6,0,18,0,1,11,8,29.407166,1.6337314,0,1,8,0,0,7,0,0,2,0,0,2.3070953,-2.2107,-0.57622892,0.60146093,2.225389,-2.2525589,-0.32053456,0.82275164,2.3148832,-1.9476192,-0.28103095,0.88633919,2.519119,11.816449,1,0.090909094,6,18,1,11,1,2,0.18181819,11,0,8.2675848,7.5898585,4.809401,5.5604777,5.236382,3.8698442,2.0713673,2.9663265,0,0,1.0509847,7,0,-0.74664259,-0.39539436,0.043938473,2.0136187,-0.83108068,-0.22082235,0.20557794,2.1392756,-0.48249161,-0.15810549,0.26731306,2.3209238,2.7119265,3.772908,3.772908,2.6870258,2.6870258,-2.7695761,0,4.338891,4.4985352,0,14,14,1,0,9.090909,4.1326532,2.5,8.3188887,3.7451491,2.2460558,2.8323164,2,0,1,0,2.645,-2.8570001,4.6936154,0,1,6,1,1,1,0,0,0,0.60346991,-0.60346991,0.49019015,0.48935375,65.486183,2.2085397,0,35.658428,0,14.708499,0,43.624847,0,0,0,0,16.070677,0,0.82684708,0.33582625,0.090408035,0.17315292,0.66417378,0.082744896,146.978,59.695526,16.070677,30.779177,118.06165,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,177.75719,0,0,0,177.75719,0,4,0,1,0,0,0.81818181,2.2356999,0,7.7454643,10.999887,0,27.047791,38.438972,0,70.572739,0,45.954094,4.5481501,34.862103,0,3.0551045,3.185575,0,70.572739,7.7454643,81.337959,26.299999,0.68403846,4.4594316,2.5117786,6.5841622,177.75719,197.90012,13.566921,0,0,0,146.978,17.212255,13.566921,215.04599,160,13,50
Clc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1,1-chloro-3 4-dinitrobenzene,,5.3600001,610-40-2,20.148378,1,1,0,0,0,0,6,0,16,0,0,13,9,33.735336,2.1084585,0,0,6,1,0,3,0,2,4,0,0,2.6438777,-2.0750883,-0.55113757,0.56812298,2.3160558,-2.0286968,-0.25451753,0.83531713,2.4000392,-1.8806541,-0.25232857,0.87094039,2.4891639,6.2116208,2,0.15384616,6,16,2,13,1,2,0.15384616,8,0,10.008072,6.8933644,3.2320509,3.8533711,6.0197444,3.482491,1.7380339,2.4663265,0,0,1.0857102,6,0,-0.68524736,-0.41814625,0.033589028,2.0972128,-0.81512314,-0.1265,0.28167346,2.2049408,-0.49104062,-0.089484282,0.35456324,2.3049533,5.8297973,2.4972951,2.4972951,2.912071,2.912071,-3.3328934,0,5.6735106,4.4278221,0,14,14,1,0,11.076923,4.4814816,2.7210884,8.5823393,3.3909965,2.0178041,2.2386677,6,0,1,0,2.4030001,-3.69963,4.2369061,1,1,6,1,1,2,0,0,0,1.1145501,-1.1145501,0.32015395,0.23159999,15.808495,44.192802,0,0,0,0,13.399102,0,29.581947,0,0,0,67.862099,0,0.52435565,0.57036704,0.39721569,0.47564438,0.42963293,0.078428671,89.583244,97.444046,67.862099,81.2612,73.400398,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,170.84444,0,0,0,170.84444,0,3,1,1,0,0,1,2.1564,0,14.171232,0,101.87002,0,0,3.5006065,52.929554,0,44.66214,4.4760799,14.171232,0,101.87002,3.5006065,5.513495,52.929554,0,39.148643,91.639999,0.6193822,4.7004399,2.410059,7.1254349,170.84444,183.7774,0,0,0,0,102.98235,67.862099,0,202.55299,234,18,62
Clc1ccc(C#N)cc1,4-Chlorobenzonitrile,,4.3800001,623-03-0,18.267172,1,1,0,0,1,0,6,0,13,0,1,9,7,20.454231,1.5734024,0,0,7,1,0,4,0,1,0,0,0,2.242151,-2.1157916,-0.6427294,0.70323837,2.1121242,-1.9489654,-0.53807992,0.80591482,2.297111,-1.7961261,-0.49986199,0.85431087,2.4388618,5.4528279,0,0,6,13,0,9,1,1,0.11111111,6,1,6.6902347,5.3905082,3.809401,4.6902347,4.3256984,2.8619206,2.0713673,3.0412414,0,0,0.84275687,6,0,-0.71860975,-0.38150358,0.082632713,1.8658085,-0.57944226,-0.26386139,0.26582181,2.0445006,-0.39217854,-0.21605732,0.34610251,2.1816297,2.0804758,1.8058016,1.8058016,2.627979,2.627979,-2.6796556,0,4.5648437,3.6810277,0,14,14,1,0,7.1111112,3.2396693,2,5.239367,2.2829952,1.3490877,1.3290499,1,0,1,0,2.158,-2.4700999,3.8285871,0,1,6,1,1,1,0,0,0,0.27307463,-0.27307463,0.3677159,0.69882238,63.233978,6.7282863,20.299505,0,0,0,0,0,29.581947,0,17.742489,0,0,0,1,0.34396207,0,0,0.65603793,0,137.58621,47.324436,0,0,90.261772,0,0.5,1,0,0,0,0,1,0,0,0,1,0,137.58621,0,0,0,137.58621,0,3,0,1,0,0,0,2.211684,0,0,0,47.661102,3.185575,0,3.5006065,70.572739,0,39.148643,3.6166999,0,31.059357,0,23.287928,0,70.572739,0,39.148643,23.790001,0.7642045,4.1699252,2.2501361,5.9860415,137.58621,158.45258,17.742489,0,0,0,99.544212,20.299505,17.742489,137.569,90,9,40
Brc1c([N+](=O)[O-])cccc1,1-bromo-2-nitrobenzene,,5.1100001,577-19-5,18.981173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,1,6,0,0,4,0,1,2,0,0,2.4522195,-2.1059759,-0.60167265,0.66047359,2.2044413,-1.9888413,-0.42751971,0.84887421,2.3597589,-1.8418427,-0.3905808,0.914496,2.4707301,6.918828,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,6.5370722,3.309401,3.9831276,4.7152143,3.3980858,1.8273503,2.6498299,0,0,1.1648594,5,0,-0.7285192,-0.405505,0.068835407,1.9554847,-0.80910611,-0.20828201,0.2574268,2.1248524,-0.4911336,-0.16826554,0.353064,2.2382524,3.1241126,2.0904312,2.0904312,2.8238816,2.8238816,-2.9056556,0,4.3723087,3.9261818,0,14,14,1,0,8.1000004,3.4082839,1.9911112,7.2431498,3.0060246,1.7363777,2.1773086,3,0,1,0,2.6370001,-3.2655001,4.0293102,1,1,6,1,1,1,0,0,0,0.55918485,-0.55918485,0.52573252,0.46189499,47.425484,19.836529,2.2522078,0,0,6.6995511,0,43.624847,0,0,0,0,33.931049,0,0.73576975,0.50436407,0.22066152,0.26423025,0.49563593,0.043568742,113.13907,77.555901,33.931049,40.6306,76.213768,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.76967,0,0,0,153.76967,0,3,1,1,0,0,0,2.3573,0,7.0856161,0,50.935009,0,3.0551045,0,70.572739,0,48.710842,4.0796399,7.0856161,0,53.990112,0,2.7567475,70.572739,0,45.954094,45.82,0.72192812,4.321928,2.1508632,6.3392239,153.76967,169.95613,0,0,0,0,119.83862,33.931049,0,202.007,114,12,46
O=[N+]([O-])c1c(C)cc(O)cc1,3-methyl-4-nitrophenol,,5.0999999,2581-34-2,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4838595,-2.2459316,-0.46856004,0.5397917,2.3091028,-2.1297793,-0.35911497,0.61603427,2.4466834,-2.0026851,-0.27386728,0.73345256,2.5538888,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1090608,3.0503957,2.2380338,3.0436769,0,0,0.89277524,6,0,-0.76385379,-0.43393514,0.050649907,2.1185343,-0.80927622,-0.22928177,0.12021224,2.2597992,-0.49135944,-0.1624895,0.23379467,2.3632054,3.7400122,4.5971909,2.6418471,1.5996476,1.5798792,-1.9076654,0,4.4465284,3.9706371,-0.10076473,7.9505649,14,1.3864688,0.063318998,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,4,1,1,0,1.8660001,-1.97363,3.8826573,1,1,6,1,1,1,0,0,0,0.70657134,-0.70657134,0.40202048,0.36557657,63.233978,19.836529,8.458519,0,0,6.6995511,0,0,0,0,13.566921,0,33.931049,0,0.72118604,0.32593903,0.23284054,0.27881399,0.674061,0.045973442,105.09595,47.497971,33.931049,40.6306,98.228577,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.3280098,6.6127062,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,150,14,52
O=C(C(=O)C)CCCC,2.3-Heptanedione,,3.1300001,1996/4/8,21.925516,1,0,0,1,2,0,0,0,21,0,2,9,5,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.2012179,-2.570821,-0.16304043,0.084882095,2.5566709,-2.4722114,-0.077173062,0.1432004,2.6766336,-2.3311839,-0.015876584,0.22133927,2.7999151,15.034484,4,0.5,0,20,2,8,4,4,0.5,18,0,7.276021,5.9378171,5.1213202,5.276021,4.1807394,3.2189085,2.8106601,3.0260386,0,0,0.76441699,6,0,-0.78922212,-0.24087831,-0.10970949,2.1673713,-0.90422404,-0.1795963,-0.037,2.2299242,-0.52851444,-0.1123977,0.022589734,2.3874614,3.014755,3.4751427,3.4751427,1.8941517,1.8941517,-1.6556609,0,1.6139032,3.5877626,0,14,14,1,0,9,4.8395061,4.5,7.1872501,3.7420247,3.3716249,2.9883184,2,0,1,0,1.011,-1.50017,3.6865647,0,1,0,1,0,4,0,0,0,0.57658154,-0.57658154,0.36046347,0.50001103,61.02544,45.216946,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0.70690048,0.18053931,0.18053931,0.29309949,0.81946069,0.11256019,106.24239,27.133842,27.133842,44.05088,123.15942,16.917038,0.5,1,0,0,0,0,1,0,0,0,1,0,150.29326,0,0,0,150.29326,0,3,1,0,0,0,0,1.3347,0,11.375222,47.724434,0,0,0,0,0,56.605217,66.652031,3.5213001,47.724434,0,0,0,0,56.605217,11.375222,66.652031,34.139999,0.71696228,4,2.4438426,5.9714723,150.29326,151.84775,27.133842,0,0,0,106.24239,16.917038,27.133842,128.17099,102,8,34
O=[N+]([O-])c1c2c([nH]cc2)ccc1,4-nitroindole,,5.4400001,4769-97-5,21.884758,1,1,0,0,0,0,9,0,18,1,1,12,9,31.548876,1.7527152,0,0,8,0,0,6,0,2,2,0,0,2.0684059,-2.0962436,-0.62218398,0.73564243,2.2419991,-1.9822853,-0.52830386,0.81945825,2.3883936,-1.8182101,-0.47761539,0.90510279,2.5342591,8.4752417,1,0.07692308,10,19,1,13,0,1,0.07692308,8,0,8.552042,6.1504617,4.3867512,5.2675848,5.7876935,3.4934556,2.3660254,3.3914115,0,0,0.86972964,5,0,-0.86222327,-0.42124909,0.13144863,2.1818056,-0.80942994,-0.26319838,0.21277791,2.3256097,-0.49058777,-0.20579587,0.26127106,2.4709554,2.9570508,4.6264586,2.0341344,1.9498084,1.9498084,-2.4737136,0,5.8153229,4.4209847,0,14,14,1,0,8.5917158,3.3950617,1.5625,5.5219593,2.0825729,0.92352194,0.9583236,4,1,1,0,2.043,-2.4650099,4.3434772,1,1,10,1,2,1,0,0,0,0.76022482,-0.76022482,0.38060579,0.33976412,47.425484,49.044125,0,0,0,6.6995511,0,0,0,0,0,5.6825762,33.931049,0,0.67563891,0.27743977,0.27743977,0.32436106,0.72256023,0.046921279,96.469612,39.613625,39.613625,46.313175,103.16916,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,142.78279,0,0,0,142.78279,0,3,1,2,0,0,0,2.0761001,0,7.0856161,16.78553,50.935009,0,0,0,92.504196,0,2.7567475,4.4953098,7.0856161,0,67.720535,0,7.4738488,87.787094,0,0,61.610001,0.68129086,4.7004399,2.2446992,6.8875251,142.78279,179.48105,0,0,0,5.6825762,103.16916,33.931049,5.6825762,162.14799,179,16,62
S=P(SCN1C(=O)c2c(N=N1)cccc2)(OC)OC,azinphos_methyl,,4.27,86-50-0,40.737514,0,0,3,4,5,0,6,0,31,0,5,19,9,65.831482,2.1235962,0,0,10,0,0,12,0,3,3,1,2,1.8802747,-2.4195697,-0.51405704,0.56413364,2.485599,-2.4359405,-0.41344836,0.67064458,2.7556317,-2.1019228,-0.34239003,0.71217883,2.8720813,26.228483,5,0.25,6,32,2,20,5,5,0.25,24,0,13.880469,12.874024,6.5165076,7.2675848,9.0934658,9.5092182,2.0773504,2.9831634,0,0,0.97561228,10,0,-0.75745386,-0.4222793,-0.010599564,2.3140252,-0.92990142,-0.26346573,0.14172117,2.4520805,-0.48716274,-0.17733315,0.21934801,2.6316473,9.9950075,7.8512297,7.8512297,1.9454025,1.9454035,-3.9461544,1.2633892,5.4919968,8.0008869,2.88E-06,14,12.541225,1.0000396,1.71E-06,15.39,6.6352043,3.5555556,15.274665,6.5826139,3.5261812,5.2919593,6,0,1,0,1.484,-3.83814,7.9935627,1,1,11,1,2,5,0,0,0,1.5709893,-1.5709893,0.17824379,0.31007665,63.233978,23.593134,6.6995511,0,93.59243,25.416878,0,0,13.159503,9.4210396,0,9.3319435,13.566921,33.008488,0.39896113,0.26969573,0.19210573,0.60103887,0.73030424,0.40893316,116.10721,78.487892,55.907352,174.91666,212.53596,119.00931,0.5,1,0,0,0,0,1,0,0,0,1,0,291.02386,0,0,0,291.02386,0,5,0,2,0,0,0.36842105,3.3491001,0,8.2605753,56.537235,16.804737,27.047791,103.97123,0,70.572739,0,40.213425,7.78895,37.705479,36.205284,0,3.185575,2.7567475,70.572739,22.06352,150.9184,95.580002,0.5023343,5.321928,3.1208665,8.1895084,291.02386,312.86404,45.479408,0,0,0,165.7345,79.809959,45.479408,317.32999,728,30,96
O=[N+]([O-])c1cc(OC)ccc1,3-Nitroanisole,,4.1199999,555-03-3,20.493551,1,1,0,0,1,0,6,0,18,0,1,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.3716021,-2.232744,-0.57046872,0.538432,2.2455273,-2.2448807,-0.49660823,0.6566664,2.3842437,-1.9696537,-0.3818199,0.73163092,2.4979725,10.824449,2,0.18181819,6,18,1,11,1,2,0.18181819,11,0,8.2675848,5.9813595,4.309401,4.9831276,5.236382,3.0224948,1.8213673,2.6329932,0,0,0.87365574,6,0,-0.78685677,-0.43099722,-0.011807939,2.0590961,-0.88684005,-0.29002157,0.12885894,2.1979272,-0.49238193,-0.19732071,0.17850368,2.3065364,3.8001127,3.7461209,3.7461209,1.7844485,1.7844485,-2.0551832,0,4.4383135,3.9695342,0,14,14,1,0,9.090909,4.1326532,2.5,6.4386897,2.8132565,1.641912,1.6466987,4,0,1,0,1.834,-2.2254901,3.937433,1,1,6,1,1,2,0,0,0,0.84407234,-0.84407234,0.34357637,0.38797438,31.616989,35.645023,8.458519,35.658428,0,6.6995511,0,0,0,0,0,0,33.931049,2.503756,0.7208373,0.23580365,0.23580365,0.2791627,0.76419634,0.043359052,111.37896,36.434803,36.434803,43.134354,118.07851,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,154.51332,0,0,0,154.51332,0,3,1,1,0,0,0.090909094,1.6034,10.999887,7.0856161,0,50.935009,0,35.383869,0,70.572739,0,8.0001755,3.9648399,7.0856161,10.999887,50.935009,5.2434282,2.7567475,70.572739,0,35.383869,55.049999,0.68403846,4.4594316,2.4086046,6.6027679,154.51332,167.20659,2.503756,0,0,0,118.07851,33.931049,2.503756,153.13699,156,13,50
Clc1c(O)c(Cl)ccc1Cl,2 3 6-trichlorophenol,,4.48,933-75-5,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5725961,-2.1172397,-0.69353169,0.66195887,2.147794,-1.8995683,-0.36480638,1.1162636,2.4228406,-1.7929215,-0.34563586,1.1332961,2.479775,4.5396209,0,0,6,13,0,10,1,0,0,7,0,7.7236147,7.0035944,3.1547005,3.7236147,4.6258979,3.5851305,1.6606836,2.3164966,0,0,1.1112119,5,0,-0.74707133,-0.41890731,0.052311599,1.881398,-0.76163203,-0.17009525,0.52941895,2.1639919,-0.42536077,-0.13363719,0.53039849,2.2173128,1.6663933,2.3904002,0.53367066,3.3996215,3.4346159,-3.2837458,0,3.849539,4.127676,-0.15184468,7.747076,14,1.5309609,0.098183259,8.1000004,2.9387755,1.550173,9.73248,3.6074834,1.9362332,3.5109761,1,1,1,0,3.368,-3.2258,4.2543201,0,1,6,1,1,0,0,0,0,0.42868152,-0.42868152,0.35604417,0.43888903,31.616989,13.559239,0,8.458519,0,0,0,0,88.745842,0,13.566921,0,0,0,1,0.65607178,0,0,0.34392822,0,155.94751,102.31276,0,0,53.634747,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.94751,0,0,0,155.94751,0,3,0,1,0,0,1,3.3524001,25.385227,0,0,0,0,0,10.50182,35.286369,0,122.68936,4.3136802,0,25.385227,0,15.745248,0,35.286369,0,117.44593,20.23,0.72192812,4.321928,2.0399644,6.3537068,155.94751,174.96573,0,0,0,0,142.38058,0,13.566921,197.448,109,14,48
Clc1c(Cl)cc(C)c(Cl)c1,2 4 5-Trichlorotoluene,,4.8600001,6639-30-1,22.193966,0,0,1,1,0,0,6,0,15,0,0,10,10,22.587347,1.5058231,0,0,7,3,0,5,0,0,0,0,0,2.5164964,-2.2517996,-0.60855687,0.57669836,2.2381361,-2.0894346,-0.1893802,0.99377841,2.4355154,-1.9678059,-0.19846322,0.98513949,2.5513875,6.7260351,0,0,6,15,0,10,1,0,0,9,0,7.7236147,7.5563807,4.1547008,4.7236147,4.6090608,3.8555408,2.1547005,2.8770101,0,0,1.0215828,5,0,-0.73951817,-0.38934466,0.00302351,1.9779712,-0.600595,-0.084200121,0.46116826,2.2169433,-0.47854781,-0.081451297,0.44148311,2.308002,0.80508757,0.93065834,0.93065834,4.1130519,4.1130519,-3.7631857,0,3.6951244,4.3812313,0,14,14,1,0,8.1000004,2.9387755,1.75,9.73248,3.6074834,2.1858258,3.5109761,0,0,1,0,4.0500002,-3.74822,4.5594826,0,1,6,1,1,0,0,0,0,0.25563443,-0.25563443,0.2699863,0.32290098,61.02544,13.559239,0,0,0,0,0,2.2085397,88.745842,0,0,0,0,0,1,0.5494436,0,0,0.45055637,0,165.53906,90.954384,0,0,74.584679,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,165.53906,0,0,0,165.53906,0,3,0,1,0,0,0,3.95522,0,0,0,0,3.185575,0,10.50182,35.286369,0,150.77194,4.6209002,0,0,0,13.687394,0,35.286369,0,150.77194,0,0.72192812,4.321928,2.1110144,6.3436699,165.53906,186.41267,0,0,0,0,165.53906,0,0,195.476,111,13,48
O=CCCC,Butyraldehyde,,2.9100001,123-72-8,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,3,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.2448452,-2.4900835,-0.15713602,0.033862103,2.4684203,-2.3757129,-0.062084965,0.123,2.5939817,-2.2539785,0.036070101,0.1057,2.7091458,9.7036562,2,0.5,0,12,1,4,3,2,0.5,11,0,4.1213202,3.3998122,2.9915638,3.1213202,2.4142137,1.8510573,1.615355,1.7071068,0,0,0.71809322,4,0,-0.77608776,-0.22213131,-0.1261379,1.8795527,-0.80798811,-0.18335393,-0.037,1.976172,-0.52244776,-0.099736512,-0.054299999,2.0945475,1.6189781,2.2849874,2.2849874,0.9879514,0.9879514,-0.69901973,0,0.689825,2.0902627,0,14,14,1,0,5,4,4,4.0214376,2.997,2.67325,2.4104497,1,0,1,0,1.0880001,-0.34744,2.2275751,0,1,0,1,0,2,0,0,0,0.28829727,-0.28829727,0.71934009,1,45.216946,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.63140106,0.14037044,0.14037044,0.36859894,0.85962957,0.22822849,61.02544,13.566921,13.566921,35.625397,83.083916,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,1,0,0,0,1,0.98540002,0,0,44.007435,0,0,0,0,0,37.736813,33.326015,2.0971999,23.862217,0,0,0,0,37.736813,0,53.471233,17.07,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,13.566921,0,0,0,61.02544,22.058474,13.566921,72.106995,20,2,14
[N+](C)(C)(C)C,tetramethylammonium bromide,,2.26,64-20-0,16.141516,1,1,0,0,0,0,0,1,17,0,0,5,4,18.467318,1.0863129,0,0,4,0,0,12,0,1,0,0,0,3.0237157,-2.6987293,0.087928422,0.087928422,2.6140099,-2.8277805,0.123,0.123,2.4838917,-2.4805136,0.1057,0.1057,2.8159485,15.758484,0,0,0,16,0,4,2,0,0,16,0,4.5,4.4472136,4,4,2,1.7888544,0,0,0,0,0.622967,2,1,-0.89969611,-0.072071575,-0.072071575,2.1838634,-1.0085698,-0.037,-0.037,2.0899637,-0.6105507,-0.054299999,-0.054299999,2.3357813,0,12.119976,12.119976,-1.6045073,-1.6045073,1.0457028,0,0,2.4042189,1,14,14,1,0,5,1,0,5,1,0,1,1,0,1,0,-0.154,0.64195001,2.3434458,0,1,0,1,0,0,0,0,0,1.2398502,-0.23985018,0.25,1,0,0,0,0,0,0,135.59784,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,135.59784,135.59784,135.59784,0.5,1,0,0,0,0,1,0,0,0,1,0,135.59784,0,0,0,135.59784,0,1,0,0,0,0,1,0.3224,0,0,0,0,0,131.58875,0,0,0,0,2.3956399,0,0,0,0,0,0,0,131.58875,0,0.90438145,3,0.9709506,4.25,135.59784,99.605598,0,0,0,0,135.59784,0,0,74.146996,16,0,20
C(C)c1cnc2c(c1)cccc2,3-ethylquinoline,,4.3000002,1873-54-7,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,1.9260316,-2.4107382,-0.55125648,0.59175956,2.3665733,-2.3109136,-0.46031645,0.69540435,2.476891,-2.1547074,-0.38388014,0.76417416,2.6386819,13.345277,1,0.07692308,11,24,0,13,2,1,0.07692308,13,0,8.3889055,7.118422,6.6712084,7.6817985,5.8981781,4.2358418,3.7540359,4.9899297,0,0,0.70182788,7,0,-0.76889312,-0.37809098,0.047320589,2.2444119,-0.70656729,-0.26910827,0.13345946,2.3970671,-0.51272696,-0.18241146,0.17122354,2.5536311,2.0966144,2.6950202,2.6950202,2.8744764,2.9036541,-2.960999,0,5.2783813,5.0199213,0.066576302,14,8.146759,1.2772272,0.041073401,8.5917158,3.8062284,1.8595041,5.8860607,2.5067732,1.1869138,1.2295851,1,0,1,0,3.2588,-2.6491101,5.1219869,0,1,11,1,2,1,0,0,0,0.24843156,-0.24843156,0.38046098,0.98283857,110.65946,26.999058,0,0,0,0,0,18.017035,0,0,0,5.6825762,0,0,0.96478283,0.14687584,0.035217166,0.035217166,0.85312414,0,155.67555,23.69961,5.6825762,5.6825762,137.65852,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,4,0,2,0,0,0.91666669,2.7971699,0,16.78553,0,0,3.185575,18.868406,0,110.14738,0,33.326015,5.1121001,0,16.78553,0,3.185575,4.7171016,124.29868,0,33.326015,12.89,0.68129086,4.7004399,2.4826286,6.8545036,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,190,16,60
O=CCCCCCCC,Octylaldehyde,,3.98,124-13-0,25.550688,1,0,0,1,1,0,0,0,25,0,1,9,7,28.096405,1.1238562,0,0,8,0,0,16,0,0,1,0,0,2.6016462,-2.6765013,-0.15713541,0.033870693,2.6168368,-2.5144641,-0.062084936,0.123,2.7806573,-2.4265919,0.036070101,0.1057,2.8681712,18.449312,6,0.75,0,24,1,8,7,6,0.75,23,0,6.9497476,6.2282391,5.8199911,5.9497476,4.4142137,3.8510573,3.615355,3.7071068,0,0,0.68640929,8,0,-0.80132288,-0.22212449,-0.1261293,2.31196,-0.80805033,-0.18335171,-0.037,2.4487355,-0.53171897,-0.099731207,-0.054299999,2.5276451,1.6182946,2.5342889,2.5342889,3.0319905,3.0319905,-2.4074185,0,0.68982542,3.9078054,0,14,14,1,0,9,8,8,8.0597343,7.054143,6.9492502,6.3171687,1,0,1,0,2.8559999,-2.40832,4.0795655,0,1,0,1,0,6,0,0,0,0.28829727,-0.28829727,0.71934009,1,108.45092,15.808495,0,0,22.058474,0,0,29.408449,0,0,0,0,13.566921,0,0.77718085,0.084854342,0.084854342,0.22281913,0.91514564,0.13796479,124.25941,13.566921,13.566921,35.625397,146.31789,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,1,0,0,0,1,2.5458,0,0,44.007435,0,0,0,0,0,113.21043,33.326015,3.944,23.862217,0,0,0,0,113.21043,0,53.471233,17.07,0.71696228,4,2.7942088,5.9168892,159.88481,163.29469,13.566921,0,0,0,124.25941,22.058474,13.566921,128.215,120,6,30
O=[N+]([O-])c1ccc(CC#N)cc1,4-nitrophenylacetonitrile,,4.4000001,555-21-5,21.884758,1,1,0,0,1,0,6,0,18,0,1,12,8,31.548876,1.7527152,0,0,8,0,0,6,0,2,2,0,0,2.2332346,-2.2386014,-0.57973874,0.5227192,2.2926991,-2.1785474,-0.47598001,0.60558712,2.3808455,-1.9825004,-0.32965133,0.76078767,2.5504324,8.4752417,2,0.16666667,6,18,1,12,2,3,0.25,10,1,8.9746914,6.2274318,4.5165076,5.3973413,5.736382,3.340836,2.5284741,3.5412414,0,0,0.84412074,8,0,-0.72983003,-0.43609825,0.096036039,2.101403,-0.80916268,-0.29882252,0.17480272,2.2061455,-0.49164757,-0.1940262,0.24035919,2.3545616,4.7326379,4.0705433,4.0705433,1.8795596,1.8795596,-2.4295359,0,5.3488107,4.358346,0,14,14,1,0,10.083333,4.8888888,3.1141868,6.3815556,2.94784,1.8067267,1.5676504,4,0,1,0,1.589,-2.5875101,4.3702269,1,1,6,1,1,3,0,0,0,0.71877337,-0.71877337,0.40070367,0.35935897,31.616989,55.94453,15.808495,0,0,6.6995511,0,2.2085397,0,0,17.742489,0,33.931049,0,0.75217938,0.32864615,0.20695765,0.24782063,0.67135382,0.04086297,123.32104,53.882076,33.931049,40.6306,110.06956,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,163.95164,0,0,0,163.95164,0,4,1,1,0,0,1,1.660854,0,7.0856161,0,98.596107,3.185575,18.868406,0,70.572739,0,2.7567475,4.2413402,7.0856161,31.059357,50.935009,19.787321,2.7567475,89.441139,0,0,69.610001,0.65002245,4.5849624,2.7351544,6.8169379,163.95164,184.92615,17.742489,0,0,0,91.9786,54.230553,17.742489,162.14799,215,14,54
S(C#N)Cc1ccccc1,benzylthiocyanate,,5.4699998,3012-37-1,22.747551,1,1,0,0,1,0,6,0,17,0,1,10,8,25.835384,1.5197284,0,0,8,0,0,7,0,1,0,0,1,2.0515065,-2.2847049,-0.60518467,0.65857291,2.2674437,-2.0844152,-0.49762848,0.76341856,2.4912188,-1.9653168,-0.46321705,0.80771387,2.6089795,10.592449,2,0.2,6,17,0,10,3,3,0.30000001,10,1,7.2342043,6.2658167,4.5938582,5.5270977,4.9318519,3.9662416,2.2642369,3.2247448,0,0,0.7877869,7,0,-0.75610131,-0.37374955,0.072502278,2.0094216,-0.5595181,-0.24959694,0.15577947,2.2042491,-0.43685851,-0.19812234,0.23073865,2.3336418,2.5552649,2.4081562,2.4081562,2.2463462,2.2463462,-2.6395533,0,4.3803296,4.3572369,0,14,14,1,0,8.1000004,4.7603307,3.1111112,6.2737379,3.5695951,2.2714293,2.2394705,1,0,1,0,2.319,-2.7836499,4.5555968,0,1,6,1,1,3,0,0,0,0.23279323,-0.23279323,0.57506692,0.78928614,0,17.784555,22.275568,0,0,0,0,101.01163,0,0,17.742489,0,0,0,1,0.74775487,0,0,0.25224516,0,158.81424,118.75412,0,0,40.060123,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,158.81424,0,0,0,158.81424,0,4,0,1,0,0,1,2.667284,0,0,0,46.02626,3.185575,0,0,88.215919,0,49.453106,4.3555999,0,31.059357,0,18.152481,0,105.44949,0,32.21954,23.790001,0.72192812,4.321928,2.5657051,6.2731547,158.81424,180.45616,17.742489,0,0,0,118.79619,22.275568,17.742489,149.217,133,9,42
ClC(=O)Oc1ccc([N+](=O)[O-])cc1,4-nitrophenylchloroformate,,5.5300002,7693-46-1,21.475172,1,1,0,0,1,0,6,0,17,0,1,13,8,33.835384,1.9903167,0,0,7,1,0,4,0,1,4,0,0,2.2511129,-2.1331167,-0.5836603,0.62111557,2.224658,-2.0524011,-0.46950907,0.74318922,2.3707805,-1.8738307,-0.4131965,0.80142909,2.4776723,8.9228277,2,0.15384616,6,17,2,13,1,3,0.23076923,9,0,9.8449354,7.0235014,3.809401,4.5604777,6.0922241,3.5894415,1.8213673,2.6329932,0,0,1.0224597,8,0,-0.71085799,-0.43468091,0.041516885,2.035399,-0.87814391,-0.29503417,0.31294689,2.1792266,-0.49113104,-0.20471799,0.24430579,2.2892981,5.1869826,2.9751263,2.9751263,2.9161162,2.9161162,-3.2579732,0,5.6494775,4.54705,0,14,14,1,0,11.076923,5.0242214,3.7037036,8.6737194,3.8460979,2.781014,2.5661519,5,0,1,0,2.6960001,-3.34251,4.4692292,1,1,6,1,1,2,0,0,0,1.037176,-1.037176,0.34972683,0.2543332,31.616989,35.645023,8.458519,0,0,6.6995511,17.019707,29.581947,0,0,0,13.566921,36.434803,0,0.58820492,0.44454324,0.27930263,0.41179508,0.55545676,0.13249245,105.30247,79.583672,50.001724,73.720985,99.439789,23.719257,0.5,1,0,0,0,0,1,0,0,0,1,0,179.02347,0,0,0,179.02347,0,4,1,1,0,0,0.76923078,2.3324001,10.999887,15.146112,0,50.935009,0,0,0,70.572739,0,71.01104,4.4973402,30.947832,10.999887,50.935009,5.2434282,2.7567475,70.572739,8.0604954,39.148643,72.120003,0.6193822,4.7004399,2.8132851,7.0532775,179.02347,193.19391,13.566921,0,0,0,112.00203,53.45451,13.566921,201.565,270,15,60
Nc1c(N)ccc(C)c1,3 4-diaminotoluene,,3.6400001,496-72-0,21.187929,1,1,0,0,0,0,6,0,19,2,2,9,7,25.839857,1.3599925,0,0,7,0,0,10,0,2,0,0,0,2.4091668,-2.3265653,-0.30286327,0.41001648,2.2506976,-2.404731,-0.086061209,0.58588427,2.418416,-2.0033994,-0.12622711,0.57928991,2.5854723,9.6120701,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.3867512,4.2320509,4.8533711,4.1983771,2.8153841,2.2380338,3.0436769,0,0,0.75027812,5,0,-0.81142318,-0.30619144,-0.028817635,2.0914788,-1.3352125,-0.095162272,0.13233756,2.2521217,-0.47909814,-0.11317448,0.12000783,2.4056408,2.1306171,5.3063469,0.38964418,1.0304563,1.0304563,-1.2485534,0,3.529083,3.8089216,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.6048775,1.651888,0.96948564,0.84519351,2,4,1,0,0.89499998,-1.30056,3.7282121,1,1,6,1,1,0,0,0,0,0.22247551,-0.22247551,0.37309495,0.44640896,61.02544,13.399102,0,0,0,0,0,18.017035,35.484978,0,0,0,0,0,1,0.41822445,0,0,0.58177555,0,127.92655,53.502014,0,0,74.424538,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.92655,0,0,0,127.92655,0,3,0,1,0,0,0,1.15942,65.794373,0,0,0,3.185575,0,0,52.929554,0,38.839512,4.00038,0,0,0,3.185575,5.513495,118.72393,0,33.326015,52.040001,0.7642045,4.1699252,2.0374763,6.0213828,127.92655,149.39926,0,0,0,35.484978,92.441574,0,35.484978,122.171,84,10,42
Fc1c(O)ccc(F)c1,2 4-difluorophenol,,3.4200001,367-27-1,15.143172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,0,2,4,0,0,1,0,0,2.4091668,-2.1109507,-0.6730352,0.68769789,2.1578417,-1.9886234,-0.50884318,0.85663426,2.3051803,-1.8401341,-0.4995594,0.85429859,2.4230957,6.7788281,0,0,6,13,0,9,1,0,0,7,0,6.8533711,4.4351935,3.2320509,3.8533711,4.1983771,2.3396051,1.7380339,2.4663265,0,0,0.96649152,5,0,-0.74953121,-0.42139333,0.063939221,1.8904948,-0.76175565,-0.25321791,0.29559684,2.0389233,-0.42961085,-0.21586145,0.1932752,2.1443923,1.5483634,4.0486345,1.9320455,1.5707283,1.5655458,-1.5175976,0,3.5159235,2.9493337,-0.11723779,7.8767762,14,1.4353161,0.074341394,7.1111112,2.7222223,1.704142,5.0458069,1.8366838,1.0940988,1.0297279,1,1,1,0,1.939,-1.61289,2.9620814,0,1,6,1,1,0,0,0,0,0.59359193,-0.59359193,0.28221962,0.34382975,31.616989,15.808495,9.0208454,17.479364,0,0,0,0,0,0,13.566921,23.817272,0,0,0.78602737,0.33585688,0.21397264,0.21397264,0.66414309,0,87.492615,37.384193,23.817272,23.817272,73.925697,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,111.30988,0,0,0,111.30988,0,3,0,1,0,0,0,1.6704,25.385227,0,18.242037,0,0,0,0,52.929554,0,35.163654,2.8022799,0,55.305454,18.242037,5.2434282,0,52.929554,0,0,20.23,0.7642045,4.1699252,2.0374763,6.0213828,111.30988,130.43156,0,0,0,0,97.742966,0,13.566921,130.093,84,10,42
O=C(OCC)C=C,ethyl acrylate,,2.8800001,140-88-5,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.9058056,-2.3682497,-0.36025488,0.2451137,2.3571937,-2.385762,-0.24794999,0.28962973,2.3639896,-2.1433594,-0.11865902,0.33372027,2.5822427,11.619656,2,0.33333334,0,14,2,6,2,3,0.5,12,0,5.6986704,4.3080606,3.4915638,3.9915638,3.3080604,2.1009536,1.4040302,1.8224618,0,0,0.77764767,5,0,-0.76125729,-0.39142469,-0.038295504,1.8203001,-0.84404254,-0.27850622,0.007216285,1.8296645,-0.51349193,-0.16106662,0.039051637,2.0483172,2.4353309,3.5573728,3.5573728,0.92883772,0.92883772,-0.90889257,0,1.8565019,2.711565,0,14,14,1,0,7,4.1666665,3.8399999,5.2939663,2.9789441,2.5749915,2.2529185,2,0,1,0,1.062,-0.82214999,2.792984,0,1,0,1,0,2,0,0,0,0.55720162,-0.55720162,0.53106111,0.53489107,58.816898,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.5714286,0.73549998,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,0,65.426811,2.6830001,34.862103,0,0,0,0,17.643185,28.671722,65.426811,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,100.117,50,5,24
[S-H].[Na+].[Na+],sodium sulfide,,4.2600002,1313-82-2,50.766792,1,1,0,0,0,1,0,2,4,0,0,3,0,6,1.5,0,0,0,0,0,1,0,0,0,0,1,0,-1.5482522,0.54825222,1,1,-1.1438097,0,0,0.87370962,-0.6056006,0,0,1.4816006,2.233207,0,0,0,1,0,0,0,0,0,1,0,0,7.3416409,0,0,0,0,0,0,0,0,0.60133833,3,1,-1.0450777,0.030657874,0.9375,1.0769198,-0.59937334,-0.0625,0.014371609,0.37740174,-0.10593228,-0.0625,0.055595614,0.98883665,5.096539,0,0,3.9426601,2.8872318,-8.689085,0,0,11.335371,1.9996879,14,3.4944899,1.0028358,4.8122702,0,0,0,0,0,0,0,0,0,1,0,-0.061999999,-0.70937997,13.058427,0,3,0,1,0,0,0,0,0,2,-1,0.5,1,0,0,0,0,0,0,134.11081,0,0,0,0,0,0,43.008404,0,0.24282178,0.24282178,1,0.75717819,0.75717819,0,43.008404,43.008404,177.11922,134.11081,134.11081,0,0,0,0,0,0,1,0,0,0,1,0,177.11922,0,0,0,177.11922,0,3,1,0,0,0,1,-0.2701,0,59.994682,134.11082,0,0,0,0,0,0,0,0.87599999,134.11082,0,0,0,0,0,0,59.994682,0,0,0,0,2.5849626,177.11922,129.78717,43.008404,43.008404,134.11081,0,0,0,43.008404,79.054001,9,3,0
O=C(CCC)C,2-Pentanone,,1.22,107-87-9,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.6925194,-2.5123069,0.022987852,0.034134164,2.504638,-2.4209237,0.123,0.123,2.6127267,-2.2747476,0.1057,0.1057,2.7488413,11.89007,2,0.40000001,0,15,1,5,4,2,0.40000001,14,0,4.9915638,4.3224621,3.9142137,3.9915638,2.7700555,2.2647843,2.0606601,2.1927054,0,0,0.70608479,4,0,-0.77566552,-0.13701215,-0.12586583,2.0048616,-0.81077009,-0.037,-0.037,2.0890355,-0.52306736,-0.054299999,-0.054299999,2.2234607,1.6577394,2.4568417,2.4568417,1.2020844,1.2020844,-0.94385588,0,0.68980402,2.5446455,0,14,14,1,0,6,3.2,5.3333335,5.03652,2.57372,4.1069999,2.1604321,1,0,1,0,1.0140001,-0.65359998,2.6582634,0,1,0,1,0,2,0,0,0,0.2960476,-0.2960476,0.51034415,1,45.216946,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.3755,0,5.6876111,23.862217,0,0,0,0,0,37.736813,66.652031,2.5589001,23.862217,0,0,0,0,37.736813,5.6876111,66.652031,17.07,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,13.566921,0,0,0,90.433891,8.458519,13.566921,86.133995,32,3,20
O=C(OC)c1ccc(C(=O)OC)cc1,dimethylterephthalate,,3.98,120-61-6,27.475929,1,1,0,0,2,0,6,0,24,0,2,14,8,35.600536,1.4833558,0,0,10,0,0,10,0,0,4,0,0,2.3305433,-2.2371325,-0.37772226,0.26904455,2.2640629,-2.2740488,-0.15232186,0.35063827,2.2931576,-1.9689915,-0.13107491,0.40619886,2.549227,16.680071,2,0.14285715,6,24,2,14,1,4,0.2857143,16,0,10.552042,7.9423943,6.309401,7.1378284,6.6850705,3.9543605,2.3213673,3.2996597,0,0,0.83396989,9,0,-0.74681669,-0.41813108,-0.044228185,2.1517773,-0.83312285,-0.22424924,0.030151285,2.2025471,-0.4829489,-0.15861997,0.043536235,2.4277315,4.7682233,6.2166543,6.2166543,1.8848599,1.8848599,-2.3545158,0,5.3654761,5.1355171,0,14,14,1,0,12.071428,5.7777777,3.2727273,8.6939182,4.0449219,2.2417064,2.5118728,4,0,1,0,1.788,-2.14834,5.1331358,0,1,6,1,1,2,0,0,0,1.108942,-1.108942,0.26675391,0.2662991,63.233978,4.4170794,0,71.316856,0,29.416998,0,0,0,0,0,0,32.141354,0,0.69301599,0.16028501,0.16028501,0.30698398,0.839715,0.14669898,138.96791,32.141354,32.141354,61.558353,168.38492,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,200.52628,0,0,0,200.52628,0,5,0,1,0,0,0.2857143,1.2598,0,15.490929,21.999775,0,54.095581,70.767738,0,70.572739,0,0,4.9120998,69.724205,0,0,6.37115,0,70.572739,15.490929,70.767738,52.599998,0.59167278,4.8073549,2.8822553,7.2787538,200.52628,220.75856,27.133842,0,0,0,138.96791,34.424511,27.133842,194.18599,327,19,64
Sc1ccc(O)cc1,4-hydroxythiophenol,,6.0599999,637-89-8,18.262758,1,1,0,0,1,0,6,0,14,1,2,8,6,22.283419,1.5916728,0,0,6,0,0,6,0,0,1,0,1,2.2646422,-2.1707819,-0.75449711,0.79392165,2.1244655,-1.9620856,-0.68567127,0.81949049,2.3674276,-1.8418143,-0.55395162,0.96916312,2.468997,8.839242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.0982556,3.309401,3.9831276,3.7876937,2.7157943,1.8213673,2.6329932,0,0,0.86611772,5,0,-0.76491505,-0.45318913,0.17043611,1.8872886,-0.76168925,-0.34331307,0.16587247,2.1106181,-0.42920309,-0.18711278,0.30033576,2.2110524,1.5503833,3.8821535,0.84019744,1.4869349,1.4231116,-1.6749638,0,3.4852908,3.516115,-0.70589602,6.6197662,14,1.8332454,0.72959507,6.125,2.52,1.8,5.4472318,2.1986763,1.5443084,1.4970876,1,1,1,0,2.0869999,-2.04091,3.6152878,0,1,6,1,1,0,0,0,0,0.24066567,-0.24066567,0.54399616,0.78928566,67.418579,0,8.458519,0,0,0,0,0,31.384512,0,13.566921,0,0,0,1,0.37202662,0,0,0.62797338,0,120.82853,44.951431,0,0,75.877098,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,120.82853,0,0,0,120.82853,0,3,1,1,0,0,1,1.6809,25.385227,0,0,0,0,1.5507339,0,70.572739,46.107109,5.2434282,3.53598,0,25.385227,1.5507339,5.2434282,0,70.572739,0,46.107109,59.029999,0.8112781,4,1.9905418,5.649457,120.82853,138.70055,0,0,0,0,75.877098,31.384512,13.566921,126.179,62,7,36
Nc1cc(C)cc(C)c1,3 5-dimethylaniline,,3.55,108-69-0,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4033213,-2.3509622,0.007887508,0.10145416,2.2836816,-2.3421855,0.123,0.25261176,2.4446661,-2.0444298,0.099413335,0.2355544,2.6012418,11.365277,0,0,6,20,0,9,1,0,0,14,0,6.8533711,5.809401,5.2320509,5.8533711,4.1815405,3.020726,2.7320509,3.6041903,0,0,0.69648081,4,0,-0.81284893,-0.22998209,-0.068134703,2.138572,-1.3342777,-0.10142426,0.050088972,2.2952192,-0.4846575,-0.060586665,-0.004305149,2.4392655,0.99342793,3.5091796,0.90488762,2.2082832,2.2082832,-1.9115914,0,3.3093648,3.9018745,0,14,14,1,0,7.1111112,2.7222223,2,4.9395695,1.7919974,1.24856,0.98352176,1,2,1,0,1.941,-2.0536001,3.9109135,1,1,6,1,1,0,0,0,0,0.15110607,-0.15110607,0.45933068,0.66455674,90.433891,6.6995511,0,0,0,0,0,20.225574,0,17.742489,0,0,0,0,1,0.28103361,0,0,0.71896636,0,135.1015,37.968063,0,0,97.133438,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.88564,32.897186,0,0,0,6.37115,0,0,52.929554,0,69.408775,4.0328398,0,0,0,6.37115,2.7567475,85.826744,0,66.652031,26.02,0.7642045,4.1699252,1.9591479,6.0257225,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,84,9,42
O=C(C(=O)C)C,2 3-butanedione,,1.97,431-03-8,12.644758,1,1,0,0,2,0,0,0,12,0,2,6,2,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,3.1623106,-2.2104003,-0.16102864,0.08348608,2.3428495,-2.319037,-0.083367988,0.14349549,2.2773881,-1.9891793,-0.017442688,0.22438771,2.5842295,8.4752417,1,0.2,0,11,2,5,1,1,0.2,9,0,5.1547008,3.8164966,3,3.1547005,2.6427345,1.6582483,1.25,1.4880339,0,0,0.83147281,3,0,-0.67256159,-0.2582072,-0.1118828,1.7801685,-0.90406674,-0.22653501,-0.037,1.7226512,-0.47238982,-0.11436795,0.02750784,2.0097406,3.0092056,3.3562999,3.3562999,0.597808,0.597808,-0.73412067,0,1.613904,2.2246058,0,14,14,1,0,6,2.2222223,3,4.1817598,1.4128889,1.734,0.98472703,2,0,1,0,-0.34799999,-0.26796001,2.2753317,0,1,0,1,0,1,0,0,0,0.57656848,-0.57656848,0.36049351,0.5,0,58.816898,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0.57177186,0.26377395,0.26377395,0.42822817,0.73622602,0.16445421,58.816898,27.133842,27.133842,44.05088,75.73394,16.917038,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,2,1,0,0,0,1,0.1644,0,11.375222,47.724434,0,0,0,0,0,0,66.652031,2.1362,47.724434,0,0,0,0,0,11.375222,66.652031,34.139999,0.85240519,3.321928,1.5655962,4.7883415,102.86778,96.26532,27.133842,0,0,0,58.816898,16.917038,27.133842,86.089996,29,4,22
Cc1ccc(C)cc1,4-Xylene,,3.6800001,106-42-3,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.2646422,-2.3271644,-0.20653664,0.25110275,2.2621779,-2.1677306,-0.097359963,0.35389495,2.4218564,-2.0301156,-0.096153997,0.41922113,2.5703974,10.93207,0,0,6,18,0,8,1,0,0,12,0,5.9831276,5.309401,5.309401,5.9831276,3.7876937,2.8213673,2.8213673,3.7876937,0,0,0.6482805,5,0,-0.76613528,-0.26733208,-0.061640624,2.0674298,-0.60837054,-0.14616099,0.030151285,2.2265873,-0.48226944,-0.10821911,0.052632757,2.3611972,0,1.5036389,1.5036389,2.8493614,2.8493614,-3.1757615,0,3.0649538,3.5371265,0,14,14,1,0,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,0,0,1,0,2.8438001,-2.33272,3.6256495,0,1,6,1,1,0,0,0,0,0.06205282,-0.06205282,0.5,0.35243028,58.816898,0,0,0,0,0,0,67.651054,0,0,0,0,0,0,1,0.53492647,0,0,0.46507353,0,126.46796,67.651054,0,0,58.816898,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,0,2.3034401,0,0,0,0,6.37115,0,0,70.572739,0,66.652031,3.5915999,0,0,0,6.37115,0,70.572739,0,66.652031,0,0.8112781,4,1.9905418,5.649457,126.46796,148.21979,0,0,0,0,126.46796,0,0,106.168,62,7,36
Sc1c(F)c(F)c(F)c(F)c1F,Pentafluorothiophenol,,4.3400002,771-62-0,16.911793,1,1,0,0,0,0,6,0,13,0,0,12,11,20.986301,1.6143309,0,0,6,0,5,1,0,0,0,0,1,2.8055034,-2.0390062,-0.76539576,0.60803372,2.2346184,-2.0232122,-0.40109408,0.97758746,2.2746973,-1.8272685,-0.49864382,0.85426205,2.4488783,9.3882074,0,0,6,13,0,12,1,0,0,7,0,9.4641018,6.231463,3,3.4641016,5.4641018,3.1157315,1.5,2,0,0,1.2284997,5,0,-0.64401716,-0.47950259,-0.055431839,1.951766,-0.66624391,-0.18879081,0.40945238,2.0288374,-0.4128992,-0.1838683,0.19393083,2.1711504,1.9935724,2.2728827,0,3.0104024,3.1273396,-3.2082987,0,3.9481049,3.5989842,-0.99728316,4.4352484,14,1.0189422,3.5223079,10.083333,3.3950617,1.5625,8.624876,2.8589845,1.2996814,2.0548656,0,0,1,0,3.148,-3.8777599,3.4605384,0,1,6,1,1,0,0,0,0,1.0459496,-1.0459496,0.1903833,0.19226143,0,4.1846013,0,45.104225,0,0,0,31.384512,0,0,35.725906,23.817272,0,0,0.83013934,0.64848059,0.16986066,0.16986066,0.35151941,0,116.39925,90.927689,23.817272,23.817272,49.28883,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,140.21652,0,0,0,140.21652,0,4,1,1,0,0,1,2.6708,0,0,45.605091,0,0,1.5507339,0,0,46.107109,74.800568,3.3485,0,74.800568,47.155823,0,0,0,0,46.107109,38.799999,0.65002245,4.5849624,2.1339197,6.9102907,140.21652,162.08551,0,0,0,0,108.83201,31.384512,0,200.12999,174,21,60
C(#CC)CCC,2-hexyne,,3.74,764-35-2,17.22793,1,1,0,0,0,0,0,0,16,0,0,6,6,15.270944,0.95443398,0,0,6,0,0,10,0,0,0,0,0,2.4095442,-2.4784446,0.023004876,0.039727051,2.4367604,-2.3253272,0.123,0.123,2.589555,-2.2405326,0.1057,0.1057,2.6780014,10.93207,2,0.40000001,0,15,0,5,3,2,0.40000001,14,1,4.8284273,4.4142137,4.4142137,4.8284273,2.9142137,2.3106601,2.3106601,2.9142137,0,0,0.60478747,5,0,-0.77635503,-0.13699512,-0.12027295,1.8999484,-0.62271684,-0.037,-0.037,2.0328746,-0.52351815,-0.054299999,-0.054299999,2.1355841,0,2.0033028,2.0033028,2.4514105,2.4514105,-2.2909017,0,1.0986123,2.7039948,0,14,14,1,0,6,5,5.3333335,4.6244965,3.6119759,3.6049352,2.7839284,0,0,1,0,2.8886001,-2.19084,2.8907373,0,1,1,1,0,2,0,0,0,0.18102199,-0.18102199,0.49696791,0.50285834,45.216946,45.216946,0,0,0,0,0,0,31.616989,0,0,0,0,0,1,0.25904763,0,0,0.74095237,0,122.05088,31.616989,0,0,90.433891,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,122.05088,0,0,0,122.05088,0,3,0,0,0,0,0,1.809808,0,0,0,34.061146,0,0,0,0,37.736813,66.652031,2.8357999,0,0,0,34.061146,0,37.736813,0,66.652031,0,0.85240519,3.321928,2.1492555,4.7043028,122.05088,119.15922,0,0,0,0,122.05088,0,0,82.145996,35,3,18
Clc1c(Cl)cc(Cl)c(OP(=S)(OC)OC)n1,chlorpyriphos_methyl,,3.77,5598-13-0,33.563553,0,0,2,3,3,0,6,0,23,0,3,16,8,55.229179,2.4012687,0,0,7,3,0,7,0,1,3,1,1,2.6094606,-2.3522394,-0.48761958,0.38288447,2.4136746,-2.2830153,-0.17637916,0.66248709,2.6321962,-2.0657635,-0.099474631,0.7936728,2.7483072,22.32045,4,0.25,6,23,0,16,4,4,0.25,17,0,12.344935,12.217375,4.5773501,5.0165076,7.4148326,7.5323601,1.0773503,1.4831632,0,0,1.1386436,8,0,-0.69993424,-0.40168789,-0.054594859,2.1083691,-0.80443555,-0.23614782,0.32896242,2.3106444,-0.48716274,-0.10167805,0.39839074,2.4232516,6.6591129,4.7098522,4.7098522,3.840837,3.840837,-4.7017307,1.3008248,3.8710318,6.8283644,0,14,14,1,0,14.0625,5.5576558,3.495199,18.917101,7.6247821,4.8659859,9.014924,4,0,1,0,3.836,-4.3885498,7.0483608,0,1,6,1,1,4,0,0,0,1.4365095,-1.4365095,0.23312955,0.31859297,15.808495,4.5197463,4.5197463,9.0107584,84.266388,0,15.590208,0,88.745842,0,13.997915,5.6825762,0,33.008488,0.49646527,0.51402777,0.140618,0.50353473,0.48597226,0.36291674,136.60251,141.43481,38.691063,138.54767,133.71535,99.856598,0.5,1,0,0,0,0,1,0,0,0,1,0,275.15018,0,0,0,275.15018,0,4,0,1,0,0,0.625,3.9379001,6.9216304,16.78553,56.537235,0,0,70.767738,10.072992,17.643185,0,135.18767,6.8197999,13.843261,23.707159,0,14.887593,0,17.643185,0,243.83478,72.669998,0.54356444,5,2.8036928,7.7139277,275.15018,277.0665,15.01452,0,0,0,184.91069,75.224953,15.01452,322.53601,434,24,78
O=C1NC(=O)c2c1cncc2,3 4-pyridinedicarboximide,,2.6500001,4664/1/1,18.791172,1,1,0,0,3,0,6,0,15,1,4,11,5,26.951874,1.7967917,0,0,7,0,0,4,0,2,2,0,0,2.1150899,-2.0535874,-0.59124827,0.74590939,2.3549895,-2.3763938,-0.53836524,0.73139703,2.2518048,-1.7606263,-0.4012073,0.91258562,2.6522956,8.2688284,0,0,6,16,2,12,0,0,0,8,0,7.8449349,5.4957609,3.7320509,4.4307213,5.2876935,3.0853298,1.6606836,2.3164966,0,0,0.89683151,5,0,-0.75825453,-0.49846321,0.16109473,2.0746603,-1.1729964,-0.43975481,0.19737074,2.0402725,-0.40520889,-0.23346561,0.28689086,2.3569727,5.2444887,5.593298,2.0616455,0.62937129,0.65055156,-1.7707247,0,5.4325356,3.9152021,-0.097426884,7.9661627,10.882414,1.3866411,0.061748877,7.6388888,2.8027682,1.2098299,4.6218848,1.5978447,0.65321535,0.6713686,4,1,1,0,-0.359,-0.78258002,3.7761548,0,1,10,1,2,0,0,0,0,0.94130206,-0.94130206,0.30111974,0.28163344,15.808495,24.716585,20.299505,0,0,25.899061,0,0,0,0,5.6825762,5.6825762,27.133842,0,0.5311113,0.30744436,0.26206458,0.46888867,0.69255567,0.20682411,66.507164,38.498993,32.816418,58.715481,86.723648,25.899061,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.22264,0,0,0,125.22264,0,3,0,2,0,0,0.18181819,-0.0348,18.01075,27.303097,0,0,54.095581,0,0,52.071899,0,0,3.60337,47.724434,16.78553,18.01075,6.37115,0,52.071899,10.517568,0,59.060001,0.71860999,4.5849624,2.1151943,6.6342177,125.22264,160.66451,32.816418,0,0,5.6825762,60.824585,25.899061,38.498993,148.121,137,15,58
C(=C)n1cncc1,1-vinylimidazole,,2.6600001,1072-63-5,15.000758,1,1,0,0,1,0,5,0,13,0,1,7,4,18.986301,1.4604846,0,0,5,0,0,6,0,2,0,0,0,2.2092075,-2.0930412,-0.66907674,0.82836217,2.0789855,-1.9953394,-0.60898542,0.90731621,2.1754923,-1.7343521,-0.55274338,0.98571718,2.4123383,9.8592424,1,0.14285715,5,13,1,7,0,1,0.14285715,7,0,5.112884,3.9109352,3.0165079,3.8284271,3.4318516,2.0325761,0.74158162,1.2071068,0,0,0.73395622,4,0,-0.84303588,-0.36106226,0.16141261,1.8059039,-0.80336338,-0.30097389,0.23241515,1.8980422,-0.42880377,-0.22634883,0.28918034,2.1104515,2.3438385,2.298995,2.298995,0.99975199,1.085992,-1.2299099,0,3.237355,2.8609798,0.185194,14,7.6434274,1.6147476,0.12209766,5.1428571,2.34375,1.1851852,3.078604,1.2587703,0.56038398,0.55360794,2,0,1,0,0.27399999,-0.14609,2.8806031,0,1,5,1,1,1,0,0,0,0.50699651,-0.50699651,0.36073714,0.56211412,29.408449,20.299505,40.59901,24.790518,0,0,0,0,0,0,0,5.6825762,0,0,0.95295101,0.04704896,0.04704896,0.04704896,0.95295101,0,115.09749,5.6825762,5.6825762,5.6825762,115.09749,0,0.5,1,0,0,0,0,1,0,0,0,1,0,120.78006,0,0,0,120.78006,0,2,1,1,0,0,0.85714287,0.98360002,0,18.684622,0,0,0,0,0,51.214245,17.214357,32.100792,2.8613999,0,18.684622,0,0,0,51.214245,17.214357,32.100792,17.82,0.86312056,3.8073549,1.8374848,5.2397637,120.78006,119.99216,5.6825762,0,0,0,90.306969,24.790518,5.6825762,94.116997,43,4,30
O=[N+]([O-])c1c2c(cncc2)ccc1,5-nitroisoquinoline,,4.7399998,607-32-9,23.644758,1,1,0,0,1,0,10,0,19,0,1,13,10,32.671524,1.7195538,0,0,9,0,0,6,0,2,2,0,0,2.0540378,-2.1531219,-0.61709404,0.68822277,2.2279179,-2.0238681,-0.51435399,0.78536856,2.3813255,-1.8625218,-0.47236273,0.84942776,2.5139742,9.1352425,1,0.071428575,11,20,1,14,0,1,0.071428575,8,0,9.2591486,6.6750255,4.9641018,5.9746914,6.2876935,3.7598536,2.6547005,3.7996597,0,0,0.84900886,6,0,-0.74472177,-0.41831383,0.091253959,2.1927283,-0.80926096,-0.25269154,0.17437933,2.3408976,-0.4907811,-0.20317152,0.20907795,2.4813855,4.9153638,3.2999222,3.2999222,2.2939653,2.2970803,-2.9038348,0,6.4681101,4.79319,0.007275348,14,9.1349754,1.0440081,0.004353161,9.5510206,4.0221605,1.92,6.1510568,2.4831579,1.1430002,1.1749265,4,0,1,0,1.8279999,-2.7948501,4.7507019,1,1,11,1,2,1,0,0,0,0.75890887,-0.75890887,0.37940502,0.34035397,49.634022,62.644081,0,0,0,6.6995511,0,0,0,0,0,5.6825762,33.931049,0,0.70797151,0.24978438,0.24978438,0.29202852,0.75021565,0.042244133,112.27811,39.613625,39.613625,46.313175,118.97765,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,158.59128,0,0,0,158.59128,0,3,1,2,0,0,0.07692308,2.1429999,0,23.871145,0,50.935009,0,0,0,110.14738,0,2.7567475,4.8397398,7.0856161,16.78553,50.935009,0,7.9026761,105.00145,0,0,58.709999,0.64772749,4.8073549,2.389801,7.1217313,158.59128,198.00853,5.6825762,0,0,0,118.97765,33.931049,5.6825762,174.159,226,19,66
O=C(Nc1ccc(N)cc1)C,4-aminoacetanilide,,2.98,122-80-5,23.749929,1,1,0,0,1,0,6,0,21,2,3,11,7,33.019386,1.5723517,0,0,8,0,0,10,0,2,1,0,0,2.2054572,-2.3124905,-0.59485674,0.54303533,2.2794869,-2.3655272,-0.54493082,0.53488129,2.3719759,-1.9847733,-0.39489454,0.71540642,2.5990381,11.89007,1,0.090909094,6,21,1,11,1,2,0.18181819,14,0,8.2675848,6.2949996,4.809401,5.5604777,5.1815405,3.3141665,2.3213673,3.2103434,0,0,0.78905004,7,0,-0.81785774,-0.42115813,0.08018934,2.0974052,-1.3342708,-0.28939629,0.090951286,2.2320676,-0.46819735,-0.2238404,0.2002428,2.4098427,2.9658642,7.159678,2.2153873,0.9367559,0.9367559,-1.4644055,0,4.5124331,4.4056087,0,14,14,1,0,9.090909,4.1326532,3.2653062,5.8284721,2.5151832,1.895322,1.3326977,3,3,1,0,0.52499998,-1.31521,4.3555808,1,1,6,1,1,1,0,0,0,0.58220977,-0.58220977,0.44007799,0.46406206,63.233978,42.807552,0,0,0,12.949531,0,0,0,17.742489,0,5.6825762,13.566921,0,0.79357356,0.23715389,0.12340762,0.20642646,0.76284611,0.083018832,123.78402,36.991985,19.249496,32.199028,118.99106,12.949531,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,155.98305,0,0,0,155.98305,0,4,0,1,0,0,0.72727275,1.2272,32.897186,23.269535,23.862217,0,0,0,0,70.572739,0,38.839512,4.51581,23.862217,0,0,0,23.524246,103.46992,5.2587838,33.326015,55.119999,0.68403846,4.4594316,2.5872664,6.5690522,155.98305,177.55655,13.566921,0,0,23.425066,106.04153,12.949531,36.991985,150.181,166,11,50
Oc1cc(O)ccc1,Resorcinol,,3,108-46-3,16.164759,1,1,0,0,2,0,6,0,14,2,4,8,6,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.3050578,-2.1693695,-0.87551117,0.8761124,2.1322494,-1.9700719,-0.81139475,0.84904242,2.3790448,-1.8555076,-0.69520259,1.0306195,2.4450631,6.5592418,0,0,6,14,0,8,0,0,0,8,0,5.9831276,4.2038283,3.309401,3.9831276,3.7876937,2.2685809,1.8213673,2.6329932,0,0,0.83034712,4,0,-0.76506907,-0.49931419,0.2158127,1.8941683,-0.76453787,-0.35057425,0.17057143,2.1126347,-0.43065318,-0.27356306,0.3212254,2.1847968,1.7215518,4.943037,1.2960355,0.87958956,0.87898672,-0.93561196,0,3.4368148,3.0384791,-0.007355978,9.1301527,14,1.0444216,0.004401583,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,2,2,1,0,1.327,-0.66097999,3.030412,0,1,6,1,1,0,0,0,0,0.37977064,-0.37977064,0.35007128,0.5,47.425484,15.808495,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.25291398,0,0,0.74708599,0,107.28486,27.133842,0,0,80.151016,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,0,1,0,0,1,1.0978,50.770454,0,0,0,0,0,0,70.572739,0,10.486856,2.97716,0,50.770454,0,10.486856,0,70.572739,0,0,40.459999,0.8112781,4,1.892153,5.6637831,107.28486,125.3259,0,0,0,0,80.151016,0,27.133842,110.112,61,7,36
Oc1c(C)cc(O)cc1,toluhydroquinone,,5.5,95-71-6,19.258345,1,1,0,0,2,0,6,0,17,2,4,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.4091668,-2.2797225,-0.59776801,0.67010528,2.2495799,-2.1097639,-0.53635979,0.6526534,2.4526923,-1.9954237,-0.43507642,0.81215209,2.5442617,8.745656,0,0,6,17,0,9,1,0,0,11,0,6.8533711,5.1264782,4.2320509,4.8533711,4.1983771,2.6852474,2.2380338,3.0436769,0,0,0.806898,5,0,-0.76605427,-0.42443594,0.12063001,2.0339899,-0.7627129,-0.27349362,0.091911301,2.234051,-0.47885755,-0.20954128,0.23125368,2.3178127,1.7760019,5.1374998,1.6123949,1.0767351,1.0763431,-1.1557389,0,3.4274025,3.491601,-0.003448546,9.4608641,14,1.0257101,0.002059455,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,2,2,1,0,1.623,-0.82145,3.4818544,0,1,6,1,1,0,0,0,0,0.38024864,-0.38024864,0.34373683,0.50042397,79.042473,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.22043304,0,0,0.77956694,0,123.09335,27.133842,0,0,95.959511,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,0,1,0,0,0,1.40622,50.770454,0,0,0,3.185575,0,0,52.929554,0,43.81287,3.45086,0,50.770454,0,13.672431,0,52.929554,0,33.326015,40.459999,0.7642045,4.1699252,2.0374763,6.0213828,123.09335,143.85336,0,0,0,0,95.959511,0,27.133842,124.139,84,10,42
Clc1c(OC)ccc(NC(=O)N(C)C)c1,metoxuron,,2.96,19937-59-8,32.252308,1,1,0,0,2,0,6,0,28,1,3,15,10,49.280941,1.7600336,0,0,10,1,0,13,0,2,2,0,0,2.3609633,-2.4683218,-0.55735147,0.42682362,2.3730421,-2.5943465,-0.3405802,0.65711397,2.42066,-2.1676288,-0.21311641,0.7151143,2.6743374,20.145691,3,0.2,6,28,1,15,2,4,0.26666668,21,0,11.422285,9.6296539,6.7320509,7.4307213,7.0409126,4.739511,1.7380339,2.4663265,0,0,0.8647967,9,0,-0.84230757,-0.40027526,-0.095667943,2.2247975,-1.0109175,-0.21495722,0.14145091,2.3512716,-0.49895176,-0.10571893,0.15317139,2.5211861,4.159759,7.4286957,4.9726567,2.049247,2.049247,-2.6330514,0,4.9476428,5.9575386,0,14,14,1,0,13.066667,5.915,3.8109641,10.600786,4.721025,3.0012274,3.3364384,4,1,1,0,1.6210001,-2.1068699,5.9971371,0,1,6,1,1,2,0,0,0,1.1411541,-1.1411541,0.30352026,0.28640819,47.425484,11.219297,76.257439,35.658428,0,0,17.440542,0,29.581947,0,5.6825762,13.566921,0,2.503756,0.85998279,0.21448973,0.067146815,0.14001723,0.78551024,0.072870418,205.82518,51.335201,16.070677,33.511219,188.00119,17.440542,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,239.3364,0,0,0,239.3364,0,5,0,1,0,0,0.33333334,2.4421,10.999887,25.965021,0,0,0,101.17825,3.5006065,52.929554,0,71.01104,6.0709701,23.862217,14.124202,0,8.7440348,20.767498,52.929554,4.8299561,140.32689,41.57,0.56650949,4.9068904,2.943063,7.4897418,239.3364,249.27824,16.070677,0,0,5.6825762,200.14259,17.440542,21.753254,228.679,394,20,70
O(CC)c1ccc(OCC)cc1,1 4-diethoxybenzene,,4.2800002,122-95-2,28.539103,1,0,0,1,2,0,6,0,26,0,2,12,10,33.689182,1.2957377,0,0,10,0,0,14,0,0,2,0,0,2.1362631,-2.4069102,-0.54606271,0.45987329,2.3627322,-2.405452,-0.49316698,0.59945291,2.4456239,-2.1583791,-0.32505444,0.67500222,2.6127775,19.136898,4,0.33333334,6,26,0,12,2,4,0.33333334,20,0,8.8115549,7.5401111,6.7236147,7.3973413,5.8637033,4.2211795,3.2355807,4.0472069,0,0,0.73625278,9,0,-0.79504132,-0.3801398,-0.058174506,2.1748304,-0.887766,-0.29374242,0.11922927,2.3305008,-0.51453501,-0.19506206,0.11340688,2.4433408,1.9757128,4.0176024,4.0176024,2.1320658,2.1320658,-2.12942,0,3.4277976,4.8548112,0,14,14,1,0,10.083333,5.6122451,3.515625,8.1382713,4.4325809,2.7295666,3.0061288,2,0,1,0,2.5,-2.1400599,4.9631925,0,1,6,1,1,4,0,0,0,0.66076291,-0.66076291,0.22511369,0.5,122.05088,16.917038,44.116947,0,0,0,0,0,0,0,0,0,0,5.0075121,0.97337741,0.026622621,0.026622621,0.026622621,0.97337741,0,183.08487,5.0075121,5.0075121,5.0075121,183.08487,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,188.09238,0,0,0,188.09238,0,5,0,1,0,0,1,2.484,21.999775,0,0,41.852516,0,0,0,70.572739,0,77.138885,4.8779998,0,21.999775,0,10.486856,0,70.572739,41.852516,66.652031,18.459999,0.65002245,4.5849624,2.8314564,6.8046589,188.09238,206.59752,5.0075121,0,0,0,183.08487,0,5.0075121,166.22,224,13,52
Nc1ccc(-c2ccc(N)cc2)cc1,Benzidine,,3.8399999,92-87-5,31.321516,1,1,0,0,0,0,12,0,26,2,2,14,12,34.172333,1.3143204,0,0,12,0,0,12,0,2,0,0,0,1.8016256,-2.2850993,-0.64474297,0.70143652,2.2117188,-2.3307307,-0.53807992,0.80591482,2.4253001,-1.9248362,-0.49986199,0.85431087,2.5742784,11.798484,1,0.06666667,12,27,0,15,0,1,0.06666667,15,0,9.9662552,7.7735028,6.6188021,7.9662552,6.7540202,4.4700847,3.8927345,5.5993195,0,0,0.73553383,9,0,-0.81364125,-0.38407964,0.081658386,2.2569308,-1.3345413,-0.26386139,0.16445385,2.4488192,-0.40795547,-0.21605732,0.19305076,2.5877323,1.9121082,6.7285762,1.3150425,2.2090914,2.2090914,-2.6403339,0,6.8210874,5.8435469,0,14,14,1,0,10.515555,4.6799998,2.75,6.6259599,2.8307774,1.6116164,1.3397585,2,4,1,0,2.5220001,-3.25302,5.769505,1,1,12,1,2,1,0,0,0,0.20079614,-0.20079614,0.34878021,0.5,130.88504,13.399102,0,0,0,0,0,0,0,35.484978,0,0,0,0,1,0.19739196,0,0,0.80260801,0,179.76912,35.484978,0,0,144.28413,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,179.76912,0,0,0,179.76912,0,5,0,2,0,0,1,2.5179999,65.794373,0,0,0,0,0,0,147.51663,0,5.513495,6.0702801,0,0,0,0,11.884645,206.93985,0,0,52.040001,0.61744827,4.9068904,2.8380249,7.2784166,179.76912,234.04225,0,0,0,35.484978,144.28413,0,35.484978,184.24199,315,18,70
C(c1ncccc1)c1ccccc1,2-benzylphridine,,3.8900001,101-82-6,29.554724,1,1,0,0,1,0,12,0,24,0,1,13,12,28.965803,1.2069085,0,0,12,0,0,11,0,1,0,0,0,1.7073818,-2.333154,-0.57072842,0.63285059,2.3099611,-2.2500017,-0.47267523,0.72980964,2.4064467,-2.0440927,-0.43621701,0.77169025,2.6025224,13.345277,2,0.14285715,12,25,0,14,2,2,0.14285715,13,0,8.9328747,7.3504729,6.9032593,8.2257681,6.4494896,4.3882713,3.9064655,5.5412416,0,0,0.69745237,8,0,-0.75812078,-0.36249551,0.070057698,2.2191207,-0.73743367,-0.25725967,0.14859135,2.3450487,-0.46778092,-0.19516408,0.17159545,2.5134408,2.1034384,3.1790059,3.1790059,2.8290365,2.8747456,-3.0568879,0,6.127965,5.4185505,0.10148925,14,7.9471035,1.3886651,0.063799523,9.5510206,5.0242214,3,6.2909389,3.1797371,1.83456,1.5387331,1,0,1,0,2.8539,-2.0825901,5.5448356,0,1,12,1,2,2,0,0,0,0.27243271,-0.27243271,0.3614037,0.90963453,47.425484,42.807552,0,0,0,0,0,81.251015,0,0,0,5.6825762,0,0,0.96792525,0.49068829,0.032074757,0.032074757,0.50931174,0,171.48405,86.933586,5.6825762,5.6825762,90.233032,0,0.5,1,0,0,0,0,1,0,0,0,1,0,177.16663,0,0,0,177.16663,0,4,0,2,0,0,0.84615386,2.67237,0,16.78553,0,0,5.9423227,18.868406,0,158.35983,0,0,5.3484998,0,16.78553,0,5.9423227,0,177.22824,0,0,12.89,0.64772749,4.8073549,2.7657692,7.0620117,177.16663,226.73807,5.6825762,0,0,0,171.48405,0,5.6825762,169.22699,264,14,62
Cc1c2nccc(C)c2ccc1,4 8-dimethylquinoline,,4.9000001,13362-80-6,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.0895414,-2.3093565,-0.46150026,0.51351732,2.2724319,-2.1544306,-0.35982859,0.62349641,2.4369946,-2.0075452,-0.2961702,0.68312192,2.5937109,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7876935,4.0978312,3.6160254,4.8794456,0,0,0.70182788,5,0,-0.75072038,-0.33685389,0.004769195,2.2769852,-0.70691538,-0.22492817,0.10050599,2.4388266,-0.48023278,-0.15908043,0.14178202,2.5926039,2.0980349,2.797749,2.797749,2.8451118,2.8752763,-2.9617236,0,5.2783828,5.0199213,0.068730421,14,8.1319265,1.2844653,0.042450793,8.5917158,3.3950617,1.5625,5.8860607,2.23598,0.99733734,1.0967596,1,0,1,0,3.0418,-2.60781,5.0998945,0,1,11,1,2,0,0,0,0,0.27026114,-0.27026114,0.36443058,0.90348369,92.642426,26.999058,0,0,0,0,0,36.034069,0,0,0,5.6825762,0,0,0.96478283,0.25853452,0.035217166,0.035217166,0.74146551,0,155.67555,41.716644,5.6825762,5.6825762,119.64149,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.16666667,2.85164,0,16.78553,0,0,6.37115,0,0,92.504196,0,66.652031,5.1216998,0,16.78553,0,6.37115,4.7171016,87.787094,0,66.652031,12.89,0.68129086,4.7004399,2.2133,6.8933167,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,176,18,62
Ic1ccc([N+](=O)[O-])cc1,1-iodo-4-nitrobenzene,,4.6500001,636-98-6,21.281172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,0,0,4,1,1,2,0,0,2.3101141,-2.1052353,-0.59929353,0.66131079,2.1983106,-2.0083141,-0.44161668,0.86019564,2.3272848,-1.8412174,-0.36102113,1.0044125,2.5129609,9.2188282,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,7.1085739,3.309401,3.9831276,4.6983771,3.6778538,1.8213673,2.6329932,0,0,1.4116821,6,0,-0.7063154,-0.40085375,0.068411581,1.9526111,-0.80916059,-0.22607189,0.27350438,2.1014731,-0.49105266,-0.1582285,0.398756,2.2891052,3.152374,2.1676664,2.1676664,2.9025562,2.9025562,-3.2723668,0,4.4887013,4.4582977,0,14,14,1,0,8.1000004,3.4082839,2.2857144,7.9413748,3.3335421,2.2312183,2.6472907,3,0,1,0,3.0309999,-3.16663,4.6146183,1,1,6,1,1,1,0,0,0,0.5591132,-0.5591132,0.51521158,0.46197736,34.657082,35.645023,0,0,0,6.6995511,0,46.990013,0,0,0,0,33.931049,0,0.74271846,0.51240927,0.21485856,0.25728154,0.48759076,0.042422973,117.29212,80.921059,33.931049,40.6306,77.001656,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,157.92271,0,0,0,157.92271,0,3,1,1,0,0,1,2.1993999,0,7.0856161,1.6596429,50.935009,0,0,0,70.572739,0,59.538757,4.5813398,7.0856161,0,52.59465,0,2.7567475,70.572739,0,56.782009,45.82,0.72192812,4.321928,2.3442218,6.3056221,157.92271,173.5341,0,0,0,0,123.99167,33.931049,0,249.007,120,11,46
C(C)c1ccccc1,ethylbenzene,,4.1399999,100-41-4,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.1889248,-2.4210234,-0.56083262,0.61918598,2.363462,-2.3119445,-0.45696783,0.72049081,2.4797442,-2.1584389,-0.42663133,0.76005852,2.6375887,10.93207,1,0.125,6,18,0,8,2,1,0.125,12,0,5.8199911,5.0938582,5.0938582,5.8199911,3.9318516,2.9713438,2.9713438,3.9318516,0,0,0.6482805,5,0,-0.77496159,-0.35542408,0.065565541,2.0728688,-0.69177663,-0.23569293,0.14701393,2.2196658,-0.51285899,-0.19210148,0.16934222,2.3577216,0,1.4639593,1.4639593,2.8601224,2.8601224,-3.1685898,0,3.0649538,3.5371265,0,14,14,1,0,6.125,3.1111112,1.8,4.3645353,2.0924079,1.1498824,1.1415485,0,0,1,0,3.0208001,-2.3740201,3.6552184,0,1,6,1,1,1,0,0,0,0.031385623,-0.031385623,0.83999729,0.70692849,45.216946,0,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.64246321,0,0,0.35753676,0,126.46796,81.251015,0,0,45.216946,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,1,2.24897,0,0,0,0,3.185575,18.868406,0,88.215919,0,33.326015,3.582,0,0,0,3.185575,0,107.08433,0,33.326015,0,0.8112781,4,2.0596514,5.6422834,126.46796,148.21979,0,0,0,0,126.46796,0,0,106.168,64,7,34
O(C)c1nccnc1,2-methoxypyrazine,,2.6600001,3149-28-8,15.802758,1,1,0,0,2,0,6,0,14,0,2,8,4,24.183554,1.7273967,0,0,5,0,0,6,0,2,1,0,0,2.1889248,-2.1891389,-0.45806178,0.46809953,2.1549687,-2.2460616,-0.44455823,0.54711384,2.1900425,-1.9403515,-0.26870751,0.60047239,2.4001777,11.115242,1,0.125,6,14,0,8,1,1,0.125,8,0,5.8199911,4.5347261,3.2320509,3.6986706,3.9318516,2.2325845,0.62200844,0.90824831,0,0,0.81236947,5,0,-0.76464409,-0.38657716,0.003868781,1.8103814,-0.88699597,-0.3648361,0.090504788,1.886384,-0.48324391,-0.1711679,0.0995102,2.0696058,4.7210822,3.3381257,3.3381257,0.44944358,0.44945613,-1.0062064,0,3.2638078,3.0446289,2.97E-05,14,11.527565,1.000347,1.77E-05,6.125,3.1111112,1.8,4.2058616,2.002671,1.0937715,1.0528696,3,0,1,0,-0.00247,0.76976001,3.0833848,0,1,6,1,1,1,0,0,0,0.76515722,-0.76515722,0.25850555,0.40574765,0,0,60.898518,48.60796,0,0,0,0,0,0,0,11.365152,0,2.503756,0.88758773,0.11241228,0.11241228,0.11241228,0.88758773,0,109.50648,13.868908,13.868908,13.868908,109.50648,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.37539,0,0,0,123.37539,0,3,0,1,0,0,0.75,0.48519999,10.999887,33.57106,0,0,0,35.383869,0,51.64307,0,4.8146005,2.8584001,0,44.570946,0,4.8146005,0,51.64307,0,35.383869,35.009998,0.8112781,4,2.0596514,5.6422834,123.37539,128.10428,11.365152,0,0,0,96.556946,15.453287,11.365152,110.116,64,7,34
O=[N+]([O-])c1c(O)c([N+](=O)[O-])cc(C)c1,2 6-dinitro-p-cresol,,4.3499999,609-93-8,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.7391841,-2.2400877,-0.36731848,0.42759168,2.3541083,-2.1318696,-0.23754445,0.42292333,2.4779069,-2.0051112,-0.12799983,0.61900401,2.5641916,9.0712423,2,0.14285715,6,20,2,14,1,2,0.14285715,12,0,10.878315,7.1293344,4.1547008,4.7236147,6.430428,3.5558176,2.1547005,2.8770101,0,0,1.0084387,6,0,-0.73876381,-0.4182578,0.065186128,2.22226,-0.81282771,-0.16708791,0.043204043,2.3346794,-0.49550107,-0.12584162,0.23900737,2.429266,6.2551994,5.1532378,2.4790144,2.3292105,2.1561394,-2.6798275,0,5.6421289,4.6534657,-0.99913013,3.9398277,14,1.007024,4.2012787,12.071428,4.6799998,2.75,8.5202646,3.2049928,1.8399546,1.9505275,7,1,1,0,1.836,-3.0773101,4.3550324,1,1,6,1,1,2,0,0,0,1.2193694,-1.2193694,0.26138768,0.2117822,29.408449,39.673058,0,0,0,8.458519,13.399102,2.2085397,0,0,13.566921,0,67.862099,0,0.48607275,0.47908777,0.3887237,0.51392728,0.52091223,0.12520355,84.856964,83.637558,67.862099,89.719719,90.939125,21.857622,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,174.57669,0,0,0,174.57669,0,4,1,1,0,0,0,1.51702,25.385227,14.171232,0,101.87002,3.185575,0,0,35.286369,0,44.082939,4.6152601,14.171232,25.385227,101.87002,8.4290028,5.513495,35.286369,0,33.326015,111.87,0.59167278,4.8073549,2.4550855,7.3494201,174.57669,190.47861,0,0,0,0,93.147667,67.862099,13.566921,198.134,282,21,68
Sc1cc(F)ccc1,3-Fluorothiophenol,,5.0599999,2557-77-9,17.350965,1,1,0,0,0,0,6,0,13,0,0,8,7,20.986301,1.6143309,0,0,6,0,1,5,0,0,0,0,1,2.3050578,-2.1368837,-0.69184881,0.68241107,2.1225934,-1.9679954,-0.51593262,0.87047344,2.3114829,-1.8231331,-0.49956018,0.85429859,2.4528117,8.9490347,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.0290065,3.309401,3.9831276,3.7876937,2.6811697,1.8213673,2.6329932,0,0,0.89410508,4,0,-0.7307812,-0.44410318,0.073836833,1.8620079,-0.58893049,-0.2556988,0.29573369,2.0442159,-0.40831947,-0.18486175,0.19327655,2.1748409,0.97419399,2.7326641,1.1599921,2.1047914,1.9859756,-2.0888402,0,3.4548576,3.3720963,-0.8454625,6.2619395,14,1.538026,1.1132294,6.125,2.52,1.8,5.311502,2.134835,1.4938567,1.4173975,0,0,1,0,2.585,-2.69784,3.503175,0,1,6,1,1,0,0,0,0,0.25479496,-0.25479496,0.5520401,0.80125105,67.418579,0,9.0208454,0,0,0,0,0,31.384512,0,0,11.908636,0,0,0.9005397,0.36158204,0.099460281,0.099460281,0.63841796,0,107.82394,43.293148,11.908636,11.908636,76.439423,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,119.73257,0,0,0,119.73257,0,3,1,1,0,0,1,2.1143999,0,0,9.1210184,0,0,1.5507339,0,70.572739,46.107109,14.960114,3.3652999,0,14.960114,10.671752,0,0,70.572739,0,46.107109,38.799999,0.8112781,4,1.892153,5.6637831,119.73257,137.71312,0,0,0,0,88.348061,31.384512,0,128.17,61,7,36
[N+](CCCCCCCCCCCC)(Cc1ccccc1)(C)C.[Cl-],benzyldimethyldodecylammonium chloride,,6.23,139-07-1,65.578133,0,0,2,3,0,1,6,1,61,0,0,23,21,70.115067,1.1494273,0,0,21,1,0,38,0,1,0,0,0,3.2276013,-2.7775109,-0.51649421,0.097014919,2.7212081,-2.9960001,-0.41802478,0.12759259,2.8328402,-2.5511332,0,0.19478881,2.9461927,44.181866,13,0.59090906,6,60,0,22,14,13,0.59090906,54,0,16.098166,16.45314,14.872033,15.598166,10.638958,9.4982262,7.971344,8.9318514,0,0,0.69930297,23,0,-1.0000015,-0.33587787,-0.062985078,2.8373675,-2.9960008,-0.26386139,-0.037,2.9185109,-0.61082053,-0.14899315,2.67E-06,3.0382838,3.2737,13.046438,13.046438,5.2758493,5.2758493,-5.6621904,0,3.0649521,10.350527,0,14,14,1,0,23,14.352071,13.017752,22.012653,13.707499,12.413622,13.119061,1,0,1,0,7.4959998,-7.0387301,10.709609,0,2,6,1,1,13,1,0,0,1.2471536,-1.2471536,0.24848825,0.80182582,205.51044,15.808495,0,0,20.299505,20.299505,67.79892,155.8764,0,0,0,0,0,41.168686,0.64245117,0.21179017,0.098416448,0.35754883,0.7882098,0.25913239,268.74442,88.59417,41.168686,149.56662,329.71686,108.39793,0,0,0,0,0,0,1,0,0,0,1,0,418.31104,0,0,0,418.31104,0,23,1,1,0,0,1,3.4542999,52.501492,0,0,18.439579,3.185575,65.794373,0,88.215919,188.68405,51.765594,9.9170399,52.501492,0,0,3.185575,0,295.33957,18.439579,99.120392,0,0.41327167,5.4594316,3.9411697,8.5792112,418.31104,431.41672,0,41.168686,0,0,377.14233,0,0,339.995,1986,23,96
N(C)c1ccccc1,N-methyl-aniline,,3.9400001,100-61-8,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-2.3516564,-0.59985626,0.65849829,2.2304821,-2.3907413,-0.49475369,0.7607137,2.3509898,-2.0179257,-0.461409,0.80398273,2.5688105,10.498863,1,0.125,6,17,0,8,1,1,0.125,11,0,5.8199911,4.8867512,4.3867512,5.112884,3.9318516,2.6606836,1.9106836,2.8164966,0,0,0.69027025,5,0,-0.83128715,-0.36740777,0.073594578,1.9897397,-0.98131907,-0.24626213,0.15666202,2.149087,-0.47156426,-0.2034398,0.1808771,2.3023844,1.0548962,2.7176809,1.530772,1.6197094,1.6197094,-1.5643744,0,3.3093832,3.4474914,0,14,14,1,0,6.125,3.1111112,1.8,4.0319943,1.9048164,1.0328512,0.96002603,1,1,1,0,1.553,-1.18134,3.5219548,1,1,6,1,1,1,0,0,0,0.19131796,-0.19131796,0.59237057,1,79.042473,6.6995511,33.89946,0,0,0,0,0,0,0,5.6825762,0,0,0,1,0.045343056,0,0,0.95465696,0,125.32406,5.6825762,0,0,119.64149,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.32406,0,0,0,125.32406,0,3,0,1,0,0,1,1.7283,0,18.01075,0,0,0,32.897186,0,88.215919,0,2.7567475,3.59887,0,0,0,0,20.767498,88.215919,0,32.897186,12.03,0.8112781,4,2.0596514,5.6422834,125.32406,142.09508,0,0,0,5.6825762,119.64149,0,5.6825762,107.156,64,7,34
Oc1cc(C)cc(C)c1,3 5-dimethylphenol,,3.73,108-68-9,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4033213,-2.3321989,0.002226688,0.11358026,2.2805722,-2.1708357,0.11097973,0.1295003,2.4554811,-2.0398371,0.1057,0.22884445,2.5838022,10.93207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.6792645,5.2320509,5.8533711,4.1815405,2.9556577,2.7320509,3.6041903,0,0,0.72174352,4,0,-0.76493263,-0.23691677,-0.11157189,2.1101546,-0.76177794,-0.1161482,-0.037,2.2842336,-0.4846575,-0.054299999,-0.003089791,2.3973119,0.86898166,3.338887,1.5453968,2.3585014,2.3582575,-1.9182099,0,3.2519641,3.7423334,-0.002667393,9.572753,14,1.0186442,0.00159233,7.1111112,2.7222223,2,5.2900672,1.9397933,1.3662045,1.1401819,1,1,1,0,2.3050001,-1.97077,3.7894311,0,1,6,1,1,0,0,0,0,0.23858126,-0.23858126,0.54598469,0.79627073,90.433891,0,8.458519,0,0,0,0,20.225574,0,0,13.566921,0,0,0,1,0.2546823,0,0,0.7453177,0,132.68491,33.792496,0,0,98.89241,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0,2.0090401,25.385227,0,0,0,6.37115,0,0,52.929554,0,71.895454,3.75808,0,25.385227,0,11.614578,0,52.929554,0,66.652031,20.23,0.7642045,4.1699252,1.9591479,6.0257225,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,84,9,42
Oc1c(O)ccc(C)c1,4-methyl catechlo,,5.4299998,452-86-8,19.258345,1,1,0,0,2,0,6,0,17,2,4,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.4091668,-2.279062,-0.5765686,0.67831725,2.2404523,-2.1122053,-0.5256834,0.65815884,2.4483876,-1.9914047,-0.42812517,0.8108297,2.539041,8.745656,0,0,6,17,0,9,1,0,0,11,0,6.8533711,5.1264782,4.2320509,4.8533711,4.1983771,2.6852474,2.2380338,3.0436769,0,0,0.806898,5,0,-0.75937229,-0.40743613,0.13028704,2.029767,-0.7665202,-0.26174578,0.098249242,2.2307968,-0.47927687,-0.20491129,0.22911572,2.3139117,1.7227948,5.1359048,1.3125499,1.3518753,1.3490075,-1.2806362,0,3.4271345,3.491565,-0.021406343,8.6600599,14,1.1255826,0.012900278,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,2,2,1,0,1.623,-1.1349,3.4818544,0,1,6,1,1,0,0,0,0,0.39723474,-0.39723474,0.39276969,0.47273514,61.02544,0,0,16.917038,0,0,0,18.017035,0,0,27.133842,0,0,0,1,0.36680189,0,0,0.63319808,0,123.09335,45.150875,0,0,77.942474,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,0,1,0,0,0,1.40622,50.770454,0,0,0,3.185575,0,0,52.929554,0,43.81287,3.45086,0,50.770454,0,13.672431,0,52.929554,0,33.326015,40.459999,0.7642045,4.1699252,2.0374763,6.0213828,123.09335,143.85336,0,0,0,0,95.959511,0,27.133842,124.139,84,10,42
N(c1ccccc1)(c1ccccc1)c1ccccc1,triphenylamine,,5.1599998,603-34-9,42.781895,0,0,1,1,0,0,18,0,34,0,0,19,18,39.311729,1.1562272,0,0,18,0,0,15,0,1,0,0,0,1.6953751,-2.3619127,-0.64612722,0.70017189,2.2699261,-2.2026727,-0.53807992,0.80591482,2.4808867,-1.9857125,-0.49986199,0.85431087,2.646584,18.378105,3,0.14285715,18,36,0,21,0,3,0.14285715,18,0,12.916003,10.607468,10.160254,12.338653,9.4494896,6.4028711,5.7320509,8.4494896,0,0,0.69243371,8,0,-0.79419535,-0.38578463,0.080928482,2.4425559,-0.81740469,-0.26386139,0.16445385,2.6467524,-0.40418866,-0.21605732,0.19305076,2.7753201,0,3.3369994,3.3369994,5.5694599,5.5694599,-5.3088045,0,9.8603172,7.9666872,0,14,14,1,0,13.959184,7.1358023,3.5555556,8.9719095,4.4612923,2.1750553,2.106648,1,0,1,1,5.2750001,-4.9600101,8.0212822,0,1,18,1,3,3,1,0,0,0.20992957,-0.20992957,0.21058284,1,257.22607,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,257.22607,0,0,0,257.22607,0,0.5,1,0,0,0,0,1,0,0,0,1,0,257.22607,0,0,0,257.22607,0,4,0,3,0,0,1,5.1564002,3.1243138,0,0,0,0,0,0,264.64777,0,8.2702427,8.1125002,0,0,3.1243138,0,8.2702427,264.64777,0,0,3.24,0.51875818,5.3923173,2.8423858,8.2371511,257.22607,332.45782,0,0,0,0,257.22607,0,0,245.325,666,27,96
Clc1ccc(CO)cc1,4-chloro-benzylalcohol,,4.0900002,873-76-7,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.2327912,-2.2940185,-0.64519399,0.70101303,2.2600729,-2.1644664,-0.53807992,0.80591482,2.4152474,-2.0168679,-0.49986199,0.85431087,2.5474169,8.0724487,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,5.5976148,4.0165076,4.6902347,4.3256984,3.058095,2.1749206,3.0412414,0,0,0.87056345,6,0,-0.78886998,-0.38460553,0.08136449,1.995646,-0.77980262,-0.26386139,0.16445385,2.1704733,-0.49474394,-0.21605732,0.27373573,2.2937944,1.5706717,2.9470301,1.760504,2.1775467,2.1775467,-2.0111043,0,3.28895,3.6975398,0,14,14,1,0,7.1111112,3.2396693,2,6.310812,2.8272245,1.7172463,1.9824536,1,1,1,0,1.976,-1.89019,3.8671985,0,1,6,1,1,1,0,0,0,0.29917508,-0.29917508,0.69723481,0.71921796,33.825527,4.5197463,0,0,22.058474,0,0,31.616989,29.581947,0,0,13.566921,0,0,0.73643929,0.55312622,0.10036961,0.26356068,0.44687375,0.16319108,99.544212,74.765854,13.566921,35.625397,60.403751,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,0,1,0,0,0.11111111,2.0987,25.385227,0,0,0,3.185575,0,3.5006065,70.572739,0,60.074902,3.7579801,0,25.385227,0,6.6861815,0,91.498993,0,39.148643,20.23,0.7642045,4.1699252,2.2501361,5.9860415,135.1696,155.67963,0,0,0,0,121.60268,0,13.566921,142.58499,90,9,40
N#CCc1ccc(C)cc1,p-tolylacetonitrile,,6.0500002,2947-61-7,22.941137,1,1,0,0,1,0,6,0,19,0,1,10,8,23.651972,1.2448406,0,0,9,0,0,9,0,1,0,0,0,2.1749735,-2.3158715,-0.55391234,0.42816439,2.2878046,-2.2028515,-0.44551015,0.50540835,2.4087684,-2.0260577,-0.24459156,0.71409136,2.5807738,10.498863,1,0.1,6,19,0,10,2,2,0.2,12,1,7.3973413,5.9637213,5.5165076,6.3973413,4.8256984,3.2520807,3.0284741,4.1185918,0,0,0.69142407,7,0,-0.76287997,-0.38900653,0.079669386,2.1031263,-0.70103586,-0.26386139,0.16445385,2.2367966,-0.47947988,-0.18301223,0.19305076,2.3919914,1.8406512,2.9117351,2.9117351,2.3903711,2.3903711,-2.5261004,0,4.1632524,4.1312518,0,14,14,1,0,8.1000004,4,2.6508875,5.2359242,2.4417336,1.5429256,1.2784731,1,0,1,0,1.952,-2.2711999,4.2746944,0,1,6,1,1,2,0,0,0,0.24064507,-0.24064507,0.54706264,0.8124544,29.408449,20.299505,15.808495,0,0,0,0,67.651054,0,0,17.742489,0,0,0,1,0.56585747,0,0,0.43414253,0,150.91,85.393547,0,0,65.516449,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,4,0,1,0,0,0.2,2.061074,0,0,0,47.661102,6.37115,18.868406,0,70.572739,0,33.326015,4.0496001,0,31.059357,0,22.972897,0,89.441139,0,33.326015,23.790001,0.72192812,4.321928,2.4925668,6.2827125,150.91,176.60074,17.742489,0,0,0,112.868,20.299505,17.742489,131.17799,127,10,44
O=C(N)c1c(O)cccn1,3-hydroxypicolinamide,,3.1199999,933-90-4,18.364758,1,1,0,0,3,0,6,0,16,2,5,10,5,28.98045,1.8112781,0,0,6,0,0,6,0,2,2,0,0,2.4522195,-2.1568778,-0.63560122,0.67307556,2.1871574,-2.4570453,-0.57680142,0.72899985,2.2673709,-1.8539659,-0.46318904,0.81981349,2.4737084,8.1772423,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.2320509,3.8533711,4.7152143,2.6535535,1.4553418,2.0749149,0,0,0.89494574,5,0,-0.81415337,-0.48981735,0.10620798,1.9560153,-1.3702996,-0.37025023,0.14629905,2.0233097,-0.43147072,-0.2288032,0.24779332,2.2306352,4.6244726,8.5679693,1.5534403,-0.19882365,-0.12259524,-0.80739337,0,4.4716325,3.6714561,-0.48072624,7.0330572,10.481549,2.7076106,0.57777798,8.1000004,3.4082839,1.9911112,5.1775813,2.0540581,1.1426116,1.0635052,4,3,1,0,-0.73199999,-0.16982999,3.5666163,0,1,6,1,1,1,0,0,0,0.78795427,-0.78795427,0.40166092,0.33236772,31.616989,20.299505,0,15.158071,0,0,12.949531,0,0,17.742489,13.566921,5.6825762,13.566921,0,0.75342101,0.3871783,0.14741196,0.24657901,0.6128217,0.099167049,98.38398,50.558907,19.249496,32.199028,80.024094,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.58301,0,0,0,130.58301,0,3,0,1,0,0,0.30000001,-0.1139,58.282413,22.044313,0,0,26.618963,0,0,52.500725,0,5.2434282,3.4419701,23.862217,42.170757,0,8.0001755,32.897186,52.500725,5.2587838,0,76.209999,0.72192812,4.321928,2.1508632,6.3392239,130.58301,147.58212,19.249496,0,0,17.742489,67.07457,12.949531,50.558907,138.12599,114,12,46
Clc1ccc(CN)cc1,4-chlorobenzylamine,,3.9000001,104-86-9,20.934343,1,1,0,0,1,0,6,0,17,1,2,9,8,25.835384,1.5197284,0,0,7,1,0,8,0,1,0,0,0,2.2327912,-2.3644419,-0.61385465,0.65012735,2.2817132,-2.4779477,-0.4378846,0.83830905,2.4080906,-2.0637228,-0.4129627,0.86218756,2.5864055,8.5056562,1,0.11111111,6,17,0,9,2,1,0.11111111,11,0,6.6902347,5.7277517,4.0165076,4.6902347,4.3256984,3.1501155,2.1749206,3.0412414,0,0,0.84275687,6,0,-0.83175874,-0.38012394,0.060050316,2.0275328,-1.3370585,-0.20653412,0.26217201,2.189836,-0.48862091,-0.16641377,0.28424361,2.3309257,2.3004506,2.1472919,1.2972908,-0.48168981,2.1315889,-2.1037619,0,3.2888095,3.8493547,0.99757481,14,4.3858051,1.0171723,3.5900052,7.1111112,3.2396693,2,6.310812,2.8272245,1.7172463,1.9824536,1,2,1,0,1.7539999,-1.78409,3.9908946,0,1,6,1,1,1,0,0,0,0.21550603,-0.21550603,0.62931007,0.58567387,31.616989,4.5197463,20.299505,0,0,0,0,33.825527,29.581947,17.742489,0,0,0,0,1,0.5898118,0,0,0.41018823,0,137.58621,81.149963,0,0,56.436241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,137.58621,0,0,0,137.58621,0,3,0,1,0,0,0.11111111,2.0651,32.897186,0,0,0,3.185575,0,3.5006065,70.572739,0,57.588223,3.9548399,0,0,0,6.6861815,32.897186,89.012314,0,39.148643,26.02,0.7642045,4.1699252,2.2501361,5.9860415,137.58621,158.45258,0,0,0,0,119.84372,0,17.742489,141.601,90,9,40
BrCC(O)C,1 -Bromo-2-propanol,,1.9400001,19686-73-8,13.799551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,1,3,0,0,7,0,0,1,0,0,2.5395389,-2.4825184,-0.20130371,0.23629062,2.4749193,-2.543467,-0.11783881,0.51002574,2.4582493,-2.2426157,-0.068478204,0.6321432,2.725682,8.9424486,1,0.25,0,11,0,4,3,1,0.25,11,0,4.2844572,4.6956315,2.284457,2.284457,2.2700555,2.6325276,0.98559856,0.98559856,1,1,1.2859794,3,0,-0.79747945,-0.25269377,-0.03945801,1.8302135,-0.90193343,-0.1621592,0.073678032,1.8759438,-0.51950735,-0.10973761,0.23828492,2.0816591,1.6578674,2.5535038,1.4164274,1.1798135,1.1798145,-0.86415124,0,0,2.3130772,-3.31E-06,12.479887,14,1.0000451,1.97E-06,5,2.25,4,8.2511139,4.2668061,9.2303944,7.0411801,1,1,1,0,0.81800002,-0.80874002,2.5043764,1,1,0,1,0,1,0,0,0,0.30022341,-0.30022341,0.54427189,0.74012399,29.408449,0,15.852162,8.458519,0,0,0,0,43.624847,0,0,13.566921,0,0,0.87767732,0.5156551,0.1223227,0.1223227,0.48434493,0,97.343979,57.191769,13.566921,13.566921,53.719131,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,110.9109,0,0,0,110.9109,0,2,1,0,0,0,0.40000001,0.76209998,25.385227,0,6.4686494,18.737934,0,0,0,0,0,79.280106,2.5474801,0,25.385227,0,6.4686494,0,0,18.737934,79.280106,20.23,0.90438145,3,1.5219281,4.1971598,110.9109,102.59573,0,0,0,0,97.343979,0,13.566921,138.992,18,2,16
ClCc1cc(Cl)ccc1,3-chlorobenzyl chloride,,5.3299999,620-20-2,20.680758,0,0,1,1,0,0,6,0,15,0,0,9,9,21.442099,1.4294733,0,0,7,2,0,6,0,0,0,0,0,2.2859735,-2.2513239,-0.58096957,0.60250431,2.2401552,-2.0540984,-0.33690587,0.81740612,2.4544027,-1.9471556,-0.32455277,0.84307104,2.5533965,7.3992419,1,0.11111111,6,15,0,9,2,1,0.11111111,9,0,6.6902347,6.2842946,4.0165076,4.6902347,4.3256984,3.5436511,2.1749206,3.0412414,0,0,0.92523909,5,0,-0.74223679,-0.3695575,0.037844267,1.966453,-0.55342704,-0.15875158,0.34505492,2.1844709,-0.44027415,-0.11537796,0.312567,2.2857957,0.60637999,1.597831,1.597831,3.2685802,3.2685802,-2.9170787,0,3.2887905,3.9220469,0,14,14,1,0,7.1111112,3.2396693,2,7.4548569,3.4181683,2.1232116,2.8313284,0,0,1,0,3.2609999,-2.8580101,4.1471963,1,1,6,1,1,1,0,0,0,0.1988547,-0.1988547,0.60920888,0.54577881,47.425484,4.5197463,18.119701,0,0,0,0,18.017035,29.581947,29.581947,0,0,0,0,1,0.52416366,0,0,0.47583634,0,147.24586,77.180931,0,0,70.064934,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,147.24586,0,0,0,147.24586,0,3,1,1,0,0,0,3.3452001,0,0,0,0,3.185575,0,3.5006065,70.572739,0,97.480728,4.1213999,0,0,0,6.6861815,0,89.756172,0,78.297287,0,0.7642045,4.1699252,2.1498685,6.0047355,147.24586,167.50589,0,0,0,0,147.24586,0,0,161.03099,88,9,40
O(C)c1ccc(N=Nc2ccccc2)cc1,4-methoxyazobenzene,,6.29,2396-60-3,33.883514,0,0,1,1,3,0,12,0,28,0,3,16,13,41.480671,1.4814526,0,0,13,0,0,12,0,2,1,0,0,1.6046894,-2.2454438,-0.63815492,0.70167643,2.1947,-2.2430222,-0.53807992,0.80591482,2.3981721,-1.9622315,-0.49986199,0.85431087,2.4961076,16.354485,3,0.17647059,12,29,1,17,1,3,0.17647059,16,0,11.217332,8.9988279,7.6961522,9.0960121,7.8813415,4.9916368,3.7320509,5.4494896,0,0,0.74819738,11,0,-0.78906119,-0.38348141,0.081769228,2.1583376,-0.88672948,-0.26386139,0.16445385,2.3760428,-0.48334163,-0.21605732,0.19305076,2.4612885,4.9739923,4.7043433,4.7043433,2.7207747,2.7207747,-3.3612647,0,7.4089708,6.387135,0,14,14,1,0,12.456747,6.6666665,4.0767999,8.3726683,4.3491406,2.6002417,2.2758694,3,0,1,0,3.868,-3.3280599,6.4752598,1,1,13,1,2,3,0,0,0,0.62368405,-0.62368405,0.2904461,0.52539992,142.27646,8.458519,13.399102,35.658428,0,0,0,0,0,18.842079,0,0,0,2.503756,0.98867786,0.09652707,0.011322126,0.011322126,0.90347296,0,218.63458,21.345835,2.503756,2.503756,199.7925,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,221.13834,0,0,0,221.13834,0,6,1,2,0,0,1,4.1106,10.999887,0,0,0,0,68.709885,0,158.78867,0,10.756924,6.3611999,0,44.325901,0,5.2434282,5.513495,158.78867,0,35.383869,33.950001,0.56510133,5.0874629,3.1917551,7.6432638,221.13834,267.51764,21.345835,0,0,0,199.7925,0,21.345835,212.252,512,19,76
O=C(O)c1ccc(C#N)cc1,p-cyanobenzoic acid,,3.26,619-65-8,20.117966,1,1,0,0,3,0,6,0,16,2,5,11,6,26.39036,1.6493975,0,0,8,0,0,5,0,1,2,0,0,2.2860181,-2.1470711,-0.6439833,0.70209754,2.180136,-2.1090491,-0.53807992,0.80591482,2.2655723,-1.8422211,-0.49986199,0.85431087,2.4833612,7.0840349,1,0.090909094,6,16,1,11,0,2,0.18181819,8,1,8.2675848,5.6120768,4.309401,5.2675848,5.236382,2.9727049,2.3213673,3.3745749,0,0,0.8249982,7,0,-0.7166146,-0.49117804,0.14564373,1.9870826,-0.85411811,-0.37716377,0.20454402,2.0735669,-0.40202492,-0.21605732,0.26105681,2.2768304,4.0657935,5.3865576,2.5306046,1.2005181,1.473945,-2.0185106,0,5.4847527,4.0446682,-0.99680746,4.505528,14,1.0217685,3.4261179,9.090909,4.1326532,2.5,5.5573983,2.3835938,1.3673327,1.2042345,3,1,1,0,1.243,-1.70521,4.0630221,0,1,6,1,1,2,0,0,0,0.59172958,-0.59172958,0.5479632,0.43366283,63.233978,4.4170794,20.299505,0,0,0,14.708499,0,0,13.566921,17.742489,0,13.566921,0,0.80834824,0.30417332,0.091957055,0.19165178,0.69582665,0.099694714,119.25997,44.876331,13.566921,28.275419,102.65907,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.5354,0,0,0,147.5354,0,4,0,1,0,0,0.72727275,1.256484,0,7.7454643,0,73.046326,30.233366,0,0,70.572739,0,0,3.81163,23.862217,31.059357,25.385227,22.972897,0,70.572739,7.7454643,0,61.09,0.68403846,4.4594316,2.5410447,6.5738969,147.5354,172.23431,17.742489,0,0,0,67.651054,35.008007,44.876331,147.133,162,13,50
O=C(NC(=O)C(=NOC)C#N)NCC,cymoxanil,,3.8199999,57966-95-7,25.79393,0,0,1,3,4,0,0,0,24,2,6,14,3,44.413448,1.8505603,0,0,7,0,0,10,0,4,3,0,0,3.8620739,-2.4586651,-0.49991199,0.46075246,2.4012313,-2.6816108,-0.3616195,0.51864928,2.3487067,-2.1894467,-0.28827411,0.58172882,2.6693044,16.74407,3,0.23076923,0,23,3,13,2,7,0.53846157,19,1,10.974691,7.8262787,4.7071066,5.1462646,6.6505957,3.7569444,1.2071068,1.4486884,0,0,0.90242416,9,0,-0.82710928,-0.45352459,0.067759983,2.0427349,-1.19033,-0.38676608,0.11419505,1.9172274,-0.51143944,-0.20764405,0.16322225,2.291744,7.4661942,9.5887833,3.7680058,0.36515912,0.36515912,-1.5773271,0,4.7177577,5.0028481,0,14,14,1,0,14,8.3199997,6.1875,9.2454882,5.2980103,3.830842,3.4987638,7,2,1,0,-0.889,-1.25512,4.8607669,0,1,1,1,0,4,0,0,0,1.4099073,-1.4099073,0.26038969,0.18621507,29.408449,0,40.59901,0,42.357979,0,30.390074,0,0,10.885262,23.425066,25.151855,13.566921,0,0.48343477,0.33843517,0.17943251,0.5165652,0.66156483,0.33713272,104.31779,73.029106,38.718777,111.46683,142.75551,72.748055,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,215.78462,0,0,0,215.78462,0,5,1,0,0,0,0.5,-0.64191598,36.0215,12.845488,35.080978,66.100677,0,54.78373,0,0,0,57.188232,4.7272401,58.943195,50.459217,36.0215,16.601746,0,0,31.285065,68.709885,103.58,0.56466961,4.7004399,2.9196341,7.3000436,215.78462,208.44078,55.761593,0,0,11.365152,85.366386,63.291489,67.126747,198.18199,344,16,56
OCCCCCCCC,1-Octanol,,4.5999999,111-87-5,26.884274,1,0,0,1,1,0,0,0,27,1,2,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,2.5950828,-2.6925809,-0.21561094,0.28483561,2.6285851,-2.5534244,-0.1292458,0.27622572,2.7880096,-2.4430225,-0.12181763,0.34992525,2.8785484,19.677727,6,0.75,0,26,0,8,8,6,0.75,26,0,6.9497476,6.3969612,5.9497476,5.9497476,4.4142137,4.0233345,3.7071068,3.7071068,0,0,0.68640929,8,0,-0.80378687,-0.22633693,-0.023225041,2.3537512,-0.87370598,-0.12134577,-0.024761189,2.4868102,-0.53186548,-0.12005366,0.0429327,2.5652735,1.33271,2.4659612,1.3689185,2.9554472,2.9554472,-2.1737103,0,0,3.9850125,0,14,14,1,0,9,8,8,9,8,8,8,1,1,1,0,2.7609999,-2.4930799,4.1140347,0,1,0,1,0,6,0,0,0,0.22042599,-0.22042599,0.82614315,1,124.25941,0,0,22.058474,0,0,0,45.216946,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,0,0,0,0,1,2.3392,25.385227,0,0,20.926258,0,0,0,0,113.21043,33.326015,4.0461798,0,25.385227,0,0,0,113.21043,20.926258,33.326015,20.23,0.71696228,4,2.7942088,5.9168892,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,130.231,120,6,30
BrCCCCC(=O)OCC,Ethyl-5-bromovalerate,,3.75,14660-52-7,25.642309,1,0,0,1,1,0,0,0,23,0,1,10,7,34.284725,1.4906402,0,1,7,0,0,13,0,0,2,0,0,2.9841359,-2.5624235,-0.1696922,0.050266437,2.5615633,-2.49824,-0.018775692,0.41583461,2.6562331,-2.3231964,0.066795431,0.43556824,2.8078933,18.37569,5,0.55555558,0,22,1,9,5,6,0.66666669,21,0,7.8199911,7.8159914,5.0355339,5.112884,4.8080606,4.6463137,2.5606601,2.615355,0,0,1.0459632,8,0,-0.77370602,-0.32411268,-0.10973356,2.175703,-0.84538257,-0.19146906,0.073079735,2.2494235,-0.52392864,-0.10547478,0.15102156,2.4051268,2.7490094,4.2556553,4.2556553,1.9836177,1.9836177,-1.9079112,0,0.95509338,4.2691274,0,14,14,1,0,10,7.1111112,7,11.625581,8.4144907,8.4027014,9.7823343,2,0,1,0,2.132,-1.70491,4.532053,1,1,0,1,0,5,0,0,0,0.64638197,-0.64638197,0.4205808,0.46622193,61.02544,31.660658,0,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.83727515,0.3156012,0.08496324,0.16272485,0.68439877,0.077761613,158.36942,59.695526,16.070677,30.779177,129.45306,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,189.14859,0,0,0,189.14859,0,4,1,0,0,0,0.30000001,2.1147001,0,7.7454643,34.862103,39.664192,0,0,0,0,56.605217,79.280106,4.4278002,34.862103,0,0,0,0,56.605217,47.409657,79.280106,26.299999,0.68007702,4.1699252,2.7736359,6.2592897,189.14859,187.36702,13.566921,0,0,0,158.36942,17.212255,13.566921,209.08299,150,8,36
Clc1ccc(C)cc1,4-Chlorotoluene,,4.0599999,106-43-4,19.167551,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,0,7,1,0,7,0,0,0,0,0,2.2646422,-2.2711153,-0.58587128,0.60025477,2.2183225,-2.1105218,-0.33808741,0.827613,2.3903182,-1.9799163,-0.32631361,0.86267233,2.5274744,8.0724487,0,0,6,15,0,8,1,0,0,9,0,5.9831276,5.4432945,4.309401,4.9831276,3.7876937,2.888314,2.3213673,3.2103434,0,0,0.80437899,5,0,-0.7601338,-0.37881428,0.038777582,1.9582283,-0.60376424,-0.14949216,0.22406393,2.1482613,-0.47869968,-0.11678638,0.24943353,2.2670774,0.25756645,1.1883904,1.1883904,3.0478215,3.0478215,-2.5493262,0,3.2887094,3.5174103,0,14,14,1,0,6.125,2.52,1.8,5.345221,2.1506782,1.5063654,1.4369814,0,0,1,0,2.796,-2.5930901,3.6710083,0,1,6,1,1,0,0,0,0,0.11082242,-0.11082242,0.52021754,0.74213058,61.02544,4.5197463,0,0,0,0,0,33.825527,29.581947,0,0,0,0,0,1,0.49171126,0,0,0.50828874,0,128.95267,63.407475,0,0,65.545189,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.95267,0,0,0,128.95267,0,3,0,1,0,0,0,2.6484201,0,0,0,0,3.185575,0,3.5006065,70.572739,0,72.474655,3.6189001,0,0,0,6.6861815,0,70.572739,0,72.474655,0,0.8112781,4,1.9905418,5.649457,128.95267,148.59911,0,0,0,0,128.95267,0,0,126.586,62,7,36
C(CCC)CC,Hexane,,2.8399999,110-54-3,19.895102,1,1,0,0,0,0,0,0,20,0,0,6,6,17.625818,0.88129091,0,0,6,0,0,14,0,0,0,0,0,2.3390923,-2.653856,0.022977512,0.026519943,2.5807822,-2.477951,0.123,0.123,2.756022,-2.4025209,0.1057,0.1057,2.8336561,15.304898,3,0.60000002,0,19,0,5,5,3,0.60000002,19,0,4.8284273,4.8284273,4.8284273,4.8284273,2.9142137,2.9142137,2.9142137,2.9142137,0,0,0.60478747,5,0,-0.80246991,-0.1370225,-0.13348006,2.1740434,-0.61692977,-0.037,-0.037,2.3311949,-0.53195995,-0.054299999,-0.054299999,2.3876305,0,0.38151175,0.38151175,3.3715639,3.3715639,-3.0728967,0,0,2.8961442,0,14,14,1,0,6,5,5.3333335,6,5,5.3333335,5,0,0,1,0,4.1093998,-2.93274,2.9927115,0,1,0,1,0,3,0,0,0,0,0,0,0,122.05088,0,0,0,0,0,0,122.05088,0,0,0,0,0,0,1,0,0,0,1,0,122.05088,0,0,0,122.05088,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,122.05088,0,0,0,122.05088,0,3,0,0,0,0,0,2.5866001,0,0,0,0,0,0,0,0,75.473625,66.652031,2.9816,0,0,0,0,0,75.473625,0,66.652031,0,0.85240519,3.321928,2.1492555,4.7043028,122.05088,119.15922,0,0,0,0,122.05088,0,0,86.178001,35,3,18
P(=O)(O)(O)CNCC(=O)O,gliphosate,,3.03,1071-83-6,19.354343,0,0,2,4,6,0,0,0,18,6,12,10,2,34.694122,1.9274513,0,0,3,0,0,8,0,1,5,1,0,3.2164783,-2.468791,-0.59441954,0.57492548,2.5533564,-2.6909165,-0.91822881,0.4930529,2.57988,-2.2143705,-0.4326207,0.69840246,2.8139677,18.801657,4,0.44444445,0,17,1,9,5,4,0.44444445,16,0,8.1986704,5.9139919,1.9142135,1.9915638,4.416502,4.1847968,0.35355338,0.40824831,0,0,1.1722741,6,0,-0.77922899,-0.46421447,0.12205442,2.0581481,-1.2941753,-0.60385352,0.016858067,2.0129843,-0.48878002,-0.24671346,0.21889986,2.2870412,7.3651934,13.55004,3.0947661,-5.039557,-2.2182248,0.70704502,1.2602739,0.95458889,3.6238141,-1.999754,1.5590308,14,1.0027537,23.895784,10,4,9.1428576,10.807381,4.3630614,10.047956,4.7153268,6,4,1,0,-2.2090001,1.6107,3.4176095,0,1,0,1,0,4,0,0,0,1.1947483,-1.1947483,0.29756898,0.21762817,0,0,0,20.299505,0,0,50.195518,0,0,19.249496,0,47.187408,13.566921,0,0.26278609,0.53159094,0.40368634,0.73721391,0.46840903,0.33352757,39.549004,80.00383,60.75433,110.94984,70.495026,50.195518,0.5,1,0,0,0,0,1,0,0,0,1,0,150.49886,0,0,0,150.49886,0,3,1,0,0,0,0.60000002,-2.2744,83.058456,7.7454643,23.862217,59.435219,0,0,0,0,0,14.799472,3.1863101,46.295982,42.613937,43.395977,0,0,0,41.795456,14.799472,106.86,0.68007702,4.1699252,2.517863,6.2744012,150.49886,137.34756,0,0,0,0,42.119526,28.375498,80.00383,169.073,139,7,42
n1c2c(ncc1)cccc2,quinoxaline,,3.27,91-19-0,20.280758,1,1,0,0,2,0,10,0,16,0,2,10,8,22.490225,1.4056391,0,0,8,0,0,6,0,2,0,0,0,1.973451,-2.1319997,-0.58426821,0.62168843,2.1101501,-1.9949144,-0.50375372,0.72050643,2.271517,-1.8024024,-0.40676272,0.80503893,2.4434624,9.1992416,0,0,11,17,0,11,0,0,0,6,0,6.8115549,5.3585286,4.4641018,5.3973413,4.9663267,3.124295,2.1606836,3.1498299,0,0,0.75199234,5,0,-0.73435384,-0.39676934,0.062995628,2.0190229,-0.71834028,-0.30225366,0.14251147,2.1587732,-0.40120634,-0.18474543,0.18163642,2.3379619,3.9224944,2.7445264,2.7445264,1.5524606,1.5527657,-2.1222446,0,5.2706056,3.9876513,0.0007254,14,10.139107,1.0059868,0.000432615,6.6942148,2.9387755,1.3827161,4.1364884,1.7037853,0.76016396,0.7047689,2,0,1,0,1.28353,-0.68408,4.0310688,0,1,11,1,2,0,0,0,0,0.48137856,-0.48137856,0.24818376,0.5,63.233978,13.399102,40.59901,0,0,0,0,0,0,0,0,11.365152,0,0,0.91162211,0.088377886,0.088377886,0.088377886,0.91162211,0,117.23209,11.365152,11.365152,11.365152,117.23209,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.59724,0,0,0,128.59724,0,3,0,2,0,0,0.40000001,1.6298,0,33.57106,0,0,0,0,0,109.28973,0,0,3.9538,0,33.57106,0,0,4.2882738,105.00145,0,0,25.780001,0.76016748,4.4594316,2.1166077,6.3344417,128.59724,165.03093,11.365152,0,0,0,117.23209,0,11.365152,130.14999,109,12,50
O(C)c1ccc(CCO)cc1,4-methoxyphenethyl alcohol,,4.4699998,702-23-8,25.445517,1,1,0,0,2,0,6,0,23,1,3,11,9,30.49305,1.3257848,0,0,9,0,0,12,0,0,2,0,0,2.1663032,-2.4323795,-0.61451626,0.61888665,2.4050124,-2.4640231,-0.52758235,0.58195394,2.4410815,-2.1811903,-0.44273689,0.79129654,2.6606805,15.034484,3,0.27272728,6,23,0,11,3,3,0.27272728,17,0,8.1044483,6.5790763,5.7236147,6.3973413,5.3637033,3.6035209,2.6749206,3.5412414,0,0,0.75937784,8,0,-0.79900187,-0.40833166,0.035205342,2.1824956,-0.88699561,-0.32648194,0.07197389,2.3012648,-0.51504964,-0.20905657,0.16696991,2.4554574,2.2741313,4.5856833,3.4514937,1.6151848,1.6151848,-1.6004701,0,3.2522798,4.3768587,0,14,14,1,0,9.090909,4.7928996,2.8444445,7.1800485,3.686276,2.136106,2.4061491,2,1,1,0,1.428,-1.26775,4.4854083,0,1,6,1,1,3,0,0,0,0.57149851,-0.57149851,0.32679263,0.57337868,31.616989,24.267014,0,57.716904,0,0,0,33.825527,0,0,0,13.566921,0,2.503756,0.90170664,0.30518097,0.098293334,0.098293334,0.69481903,0,147.42644,49.896206,16.070677,16.070677,113.60091,0,0.5,1,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,0.090909094,1.22997,36.385113,0,0,20.926258,3.185575,54.252274,0,70.572739,0,5.2434282,4.3783798,0,36.385113,0,8.4290028,0,89.441139,20.926258,35.383869,29.459999,0.68403846,4.4594316,2.6623862,6.5568075,163.49712,184.48918,2.503756,0,0,0,147.42644,0,16.070677,152.19299,170,12,48
ClCCCCO,4-Chloro-1-butan01,,2.8299999,928-51-8,16.023136,1,1,0,0,1,0,0,0,15,1,2,6,5,22.074034,1.4716023,0,0,4,1,0,9,0,0,1,0,0,2.3390923,-2.5560691,-0.27893004,0.28788543,2.5323472,-2.5192571,-0.15295045,0.51338112,2.6017363,-2.3197315,-0.12348302,0.56127077,2.7705493,10.258863,3,0.60000002,0,14,0,5,5,3,0.60000002,14,0,4.8284273,4.409534,2.8284271,2.8284271,2.9142137,2.6180115,1.5,1.5,0,0,0.9204787,5,0,-0.80180496,-0.2886456,-0.012836568,1.9815927,-0.87384009,-0.13821086,0.075066999,2.0589559,-0.52546352,-0.12410568,0.23006283,2.1997206,1.6897624,2.8648238,1.7591573,1.0646247,1.0646247,-0.77832872,0,0,2.5720956,0,14,14,1,0,6,5,5.3333335,7.6868,6.7703705,7.6240172,8.673748,1,1,1,0,1.034,-0.55681998,2.7731586,1,1,0,1,0,3,0,0,0,0.33413759,-0.33413759,0.54511738,0.65968472,31.616989,18.119701,0,22.058474,0,0,0,0,0,29.581947,0,13.566921,0,0,0.88196933,0.37539023,0.11803067,0.11803067,0.62460977,0,101.37711,43.148869,13.566921,13.566921,71.795166,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,114.94403,0,0,0,114.94403,0,3,1,0,0,0,1,0.99769998,25.385227,0,0,40.109695,0,0,0,0,37.736813,39.148643,2.70398,0,25.385227,0,0,0,37.736813,40.109695,39.148643,20.23,0.85240519,3.321928,2.1492555,4.7043028,114.94403,108.09158,0,0,0,0,101.37711,0,13.566921,108.568,35,3,18
NCCN,ethylenediamine,,3.47,107-15-3,11.054344,1,1,0,0,2,0,0,0,12,2,4,4,2,15.01955,1.2516291,0,0,2,0,0,8,0,2,0,0,0,1.9747449,-2.4956565,-0.23638114,0.36171383,2.3966014,-2.7921665,-0.19440025,0.42271596,2.2065239,-2.2181609,-0.16199611,0.39201471,2.6616845,7.4256558,1,0.33333334,0,11,0,3,3,1,0.33333334,11,0,3.4142137,2.5689142,1.4142135,1.4142135,1.9142135,1.3164966,0.5,0.5,0,0,0.80356693,3,0,-0.84237975,-0.22351024,0.037276167,1.7676878,-1.3658445,-0.19558221,0.11762886,1.6380869,-0.50897694,-0.13577752,0.058309585,1.9945105,4.105298,2.0891917,0.50176054,-3.8987231,-0.52254945,0.3264215,0,0,1.7424635,1.2675357,14,3.7536595,1.7944998,4.6426029,4,3,4,4,3,4,3,2,4,1,0,-1.5420001,1.02674,1.7117417,0,1,0,1,0,1,0,0,0,0.25949752,-0.25949752,0.5,0.5,0,0,40.59901,0,0,0,0,0,0,35.484978,0,0,0,0,1,0.46639219,0,0,0.53360784,0,76.083992,35.484978,0,0,40.59901,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,76.083992,0,0,0,76.083992,0,2,0,0,0,0,1,-1.0962,65.794373,0,0,36.879158,0,0,0,0,0,0,1.8108799,0,0,0,0,65.794373,0,36.879158,0,52.040001,0.95443398,2.5849626,1.4591479,3.4464393,76.083992,64.756271,0,0,0,0,40.59901,0,35.484978,60.099998,10,1,10
N#Cc1ccccc1,benzonitrile,,3.99,100-47-0,16.753965,1,1,0,0,1,0,6,0,13,0,1,8,6,16.844591,1.2957377,0,0,7,0,0,5,0,1,0,0,0,2.2032294,-2.1312528,-0.64650226,0.69983155,2.098489,-1.9701095,-0.53807992,0.80591482,2.2570441,-1.8120627,-0.49986199,0.85431087,2.4205105,6.1260352,0,0,6,13,0,8,0,1,0.125,6,1,5.8199911,4.3339648,3.8867514,4.8199911,3.9318516,2.3842905,2.1606836,3.2247448,0,0,0.70288038,5,0,-0.74515587,-0.38624167,0.08068873,1.8554273,-0.57981467,-0.26386139,0.16445385,2.0017705,-0.40208635,-0.21605732,0.19305076,2.1587405,1.8158557,2.040375,2.040375,1.9226141,1.9226141,-1.9983145,0,4.3343887,3.2454588,0,14,14,1,0,6.125,3.1111112,1.8,3.469794,1.5921484,0.84028822,0.69055343,1,0,1,0,1.566,-1.73581,3.3574162,0,1,6,1,1,1,0,0,0,0.19083066,-0.19083066,0.5261901,1,79.042473,2.2085397,20.299505,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.14873034,0,0,0.85126966,0,119.29301,17.742489,0,0,101.55052,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,119.29301,0,0,0,119.29301,0,3,0,1,0,0,1,1.558284,0,0,0,47.661102,3.185575,0,0,88.215919,0,0,3.1157,0,31.059357,0,19.787321,0,88.215919,0,0,23.790001,0.8112781,4,2.0596514,5.6422834,119.29301,139.54579,17.742489,0,0,0,81.251015,20.299505,17.742489,103.124,64,7,34
O=Cc1ccc(O)cc1,4-hydroxy benzaldehyde,,3.8499999,123-08-0,17.924759,1,1,0,0,2,0,6,0,15,1,3,9,6,21.442099,1.4294733,0,0,7,0,0,6,0,0,2,0,0,2.239764,-2.1690009,-0.71233332,0.76053685,2.1577587,-2.0461798,-0.62458318,0.81447834,2.3298128,-1.8513727,-0.55486387,0.91509724,2.4772475,7.517242,1,0.11111111,6,15,1,9,0,1,0.11111111,8,0,6.6902347,4.7422132,3.8867514,4.6902347,4.3256984,2.5693514,2.1100423,3.0412414,0,0,0.806898,6,0,-0.7650997,-0.4340632,0.13480507,1.9468242,-0.77327281,-0.30154619,0.16534105,2.0998168,-0.42932567,-0.23551004,0.24745888,2.2450607,2.4640772,4.6091285,2.6519322,1.3784325,1.3086988,-1.4376954,0,4.1706343,3.4215648,-0.17243682,7.6811709,14,1.5838189,0.11284234,7.1111112,3.2396693,2,4.6822257,2.0043066,1.163252,1.0427351,2,1,1,0,1.525,-1.02904,3.4602418,0,1,6,1,1,1,0,0,0,0.47309905,-0.47309905,0.4949345,0.59848922,65.44252,0,8.458519,0,22.058474,0,0,0,0,0,13.566921,0,13.566921,0,0.71058232,0.22043304,0.11021652,0.28941771,0.77956694,0.17920119,87.467957,27.133842,13.566921,35.625397,95.959511,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,1,1,0,0,0.77777779,1.2047,25.385227,0,20.14522,0,27.047791,0,0,70.572739,0,5.2434282,3.3494301,23.862217,25.385227,0,8.4290028,0,70.572739,0,20.14522,37.299999,0.7642045,4.1699252,2.2501361,5.9860415,123.09335,143.85336,13.566921,0,0,0,73.901039,22.058474,27.133842,122.12299,90,9,40
Clc1c(N)cc(Cl)cc1,2 5-Dichloroaniline,,4.1999998,95-82-9,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-2.1953521,-0.63180977,0.63632208,2.1489837,-2.3178458,-0.34699446,0.95428807,2.3686044,-1.8418406,-0.33739927,0.96906018,2.5038035,5.6460352,0,0,6,14,0,9,1,0,0,8,0,6.8533711,6.077188,3.2320509,3.8533711,4.1983771,3.1606023,1.7380339,2.4663265,0,0,0.98833424,5,0,-0.80591536,-0.39151865,0.043549061,1.9071444,-1.3341887,-0.14367045,0.38881755,2.1363947,-0.40545291,-0.12174359,0.40429282,2.2478561,1.605267,3.1619735,0.56407654,2.4699841,2.4699841,-2.5024431,0,3.7127881,3.8565223,0,14,14,1,0,7.1111112,2.7222223,1.704142,7.0133772,2.6796961,1.6744504,2.088191,1,2,1,0,2.4530001,-2.5743401,3.9566464,1,1,6,1,1,0,0,0,0,0.26285085,-0.26285085,0.30964527,0.37850615,47.425484,15.739044,0,0,0,0,0,0,76.90638,0,0,0,0,0,1,0.54905319,0,0,0.45094678,0,140.07091,76.90638,0,0,63.164528,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.07091,0,0,0,140.07091,0,3,0,1,0,0,0,2.5755999,32.897186,0,0,0,0,0,7.0012131,52.929554,0,81.054039,4.08744,0,0,0,7.0012131,2.7567475,85.826744,0,78.297287,26.02,0.7642045,4.1699252,2.0374763,6.0213828,140.07091,158.83189,0,0,0,17.742489,122.32842,0,17.742489,162.019,84,10,42
O(C)c1c2c(OC(=O)C=3C(=O)CCC2=3)c2c(OC3OCCC23)c1,Aflatoxin-B2,,3.72,7220-81-7,44.067101,0,0,2,2,5,0,6,0,37,0,5,23,14,54.450161,1.471626,0,0,17,0,0,14,0,0,6,0,0,1.5058708,-2.4468181,-0.59209532,0.46202061,2.7301817,-2.4287419,-0.52077025,0.56900072,2.7670717,-2.2320585,-0.31665924,0.67980474,2.9594018,24.884897,1,0.037037037,6,41,3,27,1,1,0.037037037,32,0,15.714814,12.509968,10.060478,10.886387,11.185872,7.7077866,5.314714,6.3745747,2,2,0.88341492,9,0,-0.79607856,-0.46414867,-0.050655372,2.7471621,-0.91216475,-0.39414132,0.09439671,2.8459063,-0.52220333,-0.21440345,0.17602804,3.0082958,6.6753416,6.8789206,6.8789206,1.9760432,1.9760432,-3.8511028,0,6.7147479,8.0084276,0,14,14,1,0,15.270233,5.5,2.0828402,12.145888,4.3260336,1.6244129,2.2845008,6,0,1,0,1.434,-3.56738,7.7906494,0,1,23,1,5,1,1,0,0,1.7953882,-1.7953882,0.16849023,0.18380582,51.842564,37.142612,30.516994,44.116947,14.708499,0,14.708499,2.2085397,0,0,0,0,29.637598,7.5112681,0.71356404,0.16935672,0.15985328,0.28643596,0.8306433,0.1265827,165.82765,39.357407,37.148865,66.565865,193.03612,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,232.39352,0,0,0,232.39352,0,5,1,5,0,0,0.043478262,1.9531,32.999664,13.433075,67.250824,20.926258,6.37115,38.569443,4.4107962,20.82876,56.605217,15.730285,7.7515998,58.724319,32.999664,0,38.224308,3.185575,74.248398,34.359333,35.383869,71.059998,0.47555268,5.7548876,2.9159722,8.799674,232.39352,339.79614,34.645111,0,0,0,157.36914,40.379272,34.645111,314.293,999,44,138
Clc1c(Cl)c(N)ccc1Cl,2 3 4-trichloroaniline,,4.6199999,634-67-3,20.867172,0,0,1,1,0,0,6,0,14,1,1,10,9,25.038307,1.7884505,0,0,6,3,0,4,0,1,0,0,0,2.5725961,-2.1877112,-0.6414361,0.62767214,2.1619451,-2.3171432,-0.28124064,1.0622573,2.4014513,-1.8332113,-0.2816776,1.0395505,2.5173252,4.9728279,0,0,6,14,0,10,1,0,0,8,0,7.7236147,7.1337309,3.1547005,3.7236147,4.6258979,3.6501989,1.6606836,2.3164966,0,0,1.0826681,5,0,-0.80596405,-0.3972725,0.027286863,1.9177202,-1.3341863,-0.094502002,0.46775651,2.1726062,-0.40519527,-0.10756571,0.4787789,2.2683203,1.9090403,2.6872346,0.27784151,3.1995897,3.1995897,-3.2165759,0,3.8924534,4.2852716,0,14,14,1,0,8.1000004,2.9387755,1.550173,9.2396278,3.404613,1.8186526,3.1457357,1,2,1,0,3.0039999,-3.30863,4.3923178,1,1,6,1,1,0,0,0,0,0.34151548,-0.34151548,0.24016137,0.29131863,31.616989,20.258791,0,0,0,0,0,0,106.48833,0,0,0,0,0,1,0.67242718,0,0,0.32757282,0,158.36411,106.48833,0,0,51.875778,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,158.36411,0,0,0,158.36411,0,3,0,1,0,0,0,3.2290001,32.897186,0,0,0,0,0,10.50182,35.286369,0,120.20268,4.5884399,0,0,0,10.50182,2.7567475,68.183556,0,117.44593,26.02,0.72192812,4.321928,2.0399644,6.3537068,158.36411,177.73868,0,0,0,17.742489,140.62163,0,17.742489,196.46399,109,14,48
Clc1c(Cl)cc(C(=O)OCc2ccccc2)cc1O,Benzyl 3 5-Dichloro-4-hydroxybenzoate   ,,6.4299998,22071-55-2,38.073929,0,0,1,1,2,0,12,0,29,1,3,19,15,47.604313,1.641528,0,0,14,2,0,10,0,0,3,0,0,1.751524,-2.3120089,-0.64280492,0.66326463,2.314239,-2.2112944,-0.49794656,0.90725195,2.4412711,-2.0370259,-0.46351138,0.96909082,2.5926368,14.64607,3,0.15000001,12,30,1,20,2,4,0.2,17,0,13.828063,11.280056,7.7485585,9.1209555,9.075387,6.223361,4.1689377,5.857738,0,0,0.91411775,11,0,-0.75552309,-0.40400389,0.072608672,2.2552059,-0.80173075,-0.25099912,0.2341491,2.4075365,-0.47690427,-0.20412236,0.33130354,2.5461998,3.7589965,5.619421,3.695914,4.5010595,4.5336304,-4.8208461,0,7.8886318,7.4115086,-0.25571215,7.4639897,14,1.765659,0.17606379,15.39,7.1358023,4.2314048,13.121948,6.0268083,3.5474501,4.1622877,3,1,1,0,4.5809999,-4.64114,7.5445991,0,1,12,1,2,3,0,0,0,0.90599132,-0.90599132,0.32687336,0.32354614,33.825527,11.248033,8.458519,22.058474,0,14.708499,0,79.042473,59.163895,0,13.566921,0,16.070677,0,0.88076699,0.65019757,0.062254936,0.11923303,0.34980243,0.056978103,227.36385,167.84396,16.070677,30.779177,90.299057,14.708499,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,258.14301,0,0,0,258.14301,0,6,0,2,0,0,0.36842105,4.3224001,25.385227,7.7454643,10.999887,0,30.233366,0,7.0012131,123.50229,0,104.46697,7.3893299,34.862103,25.385227,0,18.615791,0,144.42854,7.7454643,78.297287,46.529999,0.5023343,5.321928,3.2369325,8.1723185,258.14301,314.02628,13.566921,0,0,0,213.79692,17.212255,27.133842,297.13699,774,27,94
Ic1ccc(Cl)cc1,1-chloro-4-iodobenzene,,5.0799999,637-87-6,20.757172,1,1,0,0,0,0,6,0,12,0,0,8,8,19.509775,1.6258146,0,0,6,1,0,4,1,0,0,0,0,2.2646422,-2.1212316,-0.65848964,0.67474276,2.0949404,-1.9368618,-0.38303047,0.92438024,2.3091078,-1.7779276,-0.333067,1.0198668,2.5039418,8.3828278,0,0,6,12,0,8,1,0,0,6,0,5.9831276,6.9787574,3.309401,3.9831276,3.7876937,3.6560452,1.8213673,2.6329932,0,0,1.4157004,5,0,-0.72655696,-0.39469472,0.046978734,1.8165191,-0.57966703,-0.19099918,0.43113846,2.0481052,-0.3927685,-0.11668685,0.49893835,2.2367206,0.50485831,0.83208925,0.83208925,3.5618005,3.5618005,-3.4745173,0,3.4939587,4.2070642,0,14,14,1,0,6.125,2.52,1.8,8.1649952,3.5081735,2.6010482,3.5805273,0,0,1,0,3.688,-3.1106901,4.5356236,0,1,6,1,1,0,0,0,0,0.12476654,-0.12476654,0.46244985,0.6591841,66.274071,4.5197463,0,0,0,0,0,46.990013,29.581947,0,0,0,0,0,1,0.51960474,0,0,0.48039523,0,147.36578,76.57196,0,0,70.793816,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,147.36578,0,0,0,147.36578,0,3,0,1,0,0,1,2.9446001,0,0,1.6596429,0,0,0,3.5006065,70.572739,0,95.930649,4.4169002,0,0,1.6596429,3.5006065,0,70.572739,0,95.930649,0,0.8112781,4,1.9905418,5.649457,147.36578,165.588,0,0,0,0,147.36578,0,0,238.455,62,7,36
O=[N+]([O-])C(C)(C)C,tert Nitrobutane ,,5.1999998,594-70-7,15.745137,1,1,0,0,0,0,0,0,16,0,0,7,5,25.470675,1.5919172,0,0,4,0,0,9,0,1,2,0,0,3.6027832,-2.5251751,0.026221773,0.02982942,2.6629338,-2.6077871,0.033500001,0.123,2.607265,-2.3782947,0.1057,0.2258659,2.8071966,11.094863,0,0,0,15,1,6,2,1,0.16666667,14,0,6.0773501,4.76371,3.5,3.5,2.9433756,2.0887551,1.5,1.5,0,0,0.86317414,3,0,-0.70213431,-0.16991463,-0.13017058,2.1415074,-0.90710217,-0.1265,-0.037,2.1338582,-0.5464704,-0.054299999,-0.024590969,2.293437,3.0033405,3.8639288,3.8639288,0.56498271,0.56498271,-0.78670603,0,1.0226694,2.6469817,0,14,14,1,0,7,1.8518518,2.6666667,5.9265862,1.5174111,2.106086,1.2847239,3,0,1,0,1.397,-1.33288,2.5861337,1,1,0,1,0,1,0,0,0,0.52745843,-0.52745843,0.46947971,0.5,4.0280342,88.225349,0,0,0,0,0,0,0,0,0,0,33.931049,0,0.73109955,0.26890042,0.26890042,0.26890042,0.73109955,0,92.25338,33.931049,33.931049,33.931049,92.25338,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,126.18443,0,0,0,126.18443,0,2,1,0,0,0,0,1.0616,0,7.0856161,0,50.935009,0,0,0,0,0,99.978043,2.6747401,7.0856161,0,50.935009,0,0,0,0,99.978043,45.82,0.80309099,3.5849626,1.5566567,5.2844763,126.18443,108.95715,0,0,0,0,92.25338,33.931049,0,103.12099,42,6,30
O(C)c1ccc(C#N)cc1,4-methoxybenzonitrile,,4.2800002,874-90-8,20.649551,1,1,0,0,2,0,6,0,17,0,2,10,7,25.835384,1.5197284,0,0,8,0,0,7,0,1,1,0,0,2.2200766,-2.242409,-0.60546827,0.6182012,2.1906002,-2.2446716,-0.5180822,0.72371733,2.3408582,-1.9615533,-0.43843922,0.7860592,2.4852955,10.228449,1,0.1,6,17,0,10,1,2,0.2,10,1,7.3973413,5.6648631,4.809401,5.6902347,4.8637033,2.9073465,2.0713673,3.0412414,0,0,0.74729168,7,0,-0.78899145,-0.42417413,0.036109399,1.9812218,-0.88674259,-0.32192066,0.14557463,2.1347435,-0.48335344,-0.20691426,0.16700651,2.2702563,2.7392936,3.2919097,3.2919097,1.8478814,1.8478814,-2.0694151,0,4.527216,3.9058325,0,14,14,1,0,8.1000004,4,2.2857144,5.2359242,2.4417336,1.3303797,1.2784731,2,0,1,0,1.522,-1.78619,4.0240908,0,1,6,1,1,2,0,0,0,0.51851499,-0.51851499,0.34935653,0.63196695,63.233978,10.667059,20.299505,35.658428,0,0,0,0,0,0,17.742489,0,0,2.503756,0.98332,0.13488036,0.016680008,0.016680008,0.86511964,0,147.60146,20.246246,2.503756,2.503756,129.85898,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.10522,0,0,0,150.10522,0,4,0,1,0,0,0.1,1.566884,10.999887,0,0,47.661102,3.185575,35.383869,0,70.572739,0,5.2434282,3.7709,0,42.059242,0,25.03075,0,70.572739,0,35.383869,33.02,0.72192812,4.321928,2.4572477,6.2873545,150.10522,168.73465,20.246246,0,0,0,109.55946,20.299505,20.246246,133.14999,125,11,44
C(C)(C)c1ccccc1,cumene,,5.04,98-82-8,23.841516,1,1,0,0,0,0,6,0,21,0,0,9,9,20.689791,0.98522812,0,0,9,0,0,12,0,0,0,0,0,2.2770474,-2.537101,-0.55405635,0.61376411,2.480885,-2.3761375,-0.45108587,0.7143631,2.6413174,-2.2755291,-0.42255157,0.75114948,2.7500415,13.118484,1,0.11111111,6,21,0,9,2,1,0.11111111,15,0,6.6902347,5.9641018,5.9641018,6.6902347,4.3045306,3.3540592,3.3540592,4.3045306,0,0,0.6482805,5,0,-0.78508461,-0.35178155,0.06494987,2.2096844,-0.62041539,-0.23351942,0.14630753,2.3710029,-0.51802117,-0.19162942,0.16762234,2.483798,0,1.53944,1.53944,3.3675022,3.3675022,-3.6952779,0,3.0649538,3.9915121,0,14,14,1,0,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,0,0,1,0,3.5617001,-2.88924,4.0846372,0,1,6,1,1,1,0,0,0,0.031722642,-0.031722642,0.70462978,0.70939386,61.02544,0,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.57107842,0,0,0.42892158,0,142.27646,81.251015,0,0,61.02544,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,142.27646,0,0,0,142.27646,0,3,0,1,0,0,1,2.8099999,0,0,0,0,3.185575,0,4.4107962,88.215919,0,66.652031,4.0531001,0,0,0,7.5963712,0,88.215919,0,66.652031,0,0.7642045,4.1699252,2.1498685,6.0047355,142.27646,166.74727,0,0,0,0,142.27646,0,0,120.195,88,9,40
O=C(NNc1ccccc1)N,1-phenylsemicarbazide,,4.21,103-03-7,22.423138,1,1,0,0,1,0,6,0,20,3,4,11,6,33.502865,1.6751432,0,0,7,0,0,9,0,3,1,0,0,2.0736187,-2.3309608,-0.60271645,0.65968353,2.2128124,-2.6530933,-0.49520954,0.76712149,2.3256872,-1.9707483,-0.46169791,0.80548334,2.5612688,10.136863,2,0.18181819,6,20,1,11,0,3,0.27272728,13,0,8.1044483,5.8723497,3.8867514,4.6902347,5.2876935,3.1534829,1.9106836,2.8164966,0,0,0.8328284,7,0,-0.84023869,-0.42544803,0.10607794,2.0321636,-1.3709153,-0.34390599,0.19567318,2.1454411,-0.43779016,-0.21346277,0.18382691,2.3418534,3.6312335,10.264217,0.82057983,-0.19543566,-0.19543566,-0.8325907,0,4.6844473,4.3062506,0,14,14,1,0,9.090909,4.7928996,3.7869823,5.5004249,2.732409,2.0446801,1.3663101,4,4,1,0,0.382,-1.23147,4.196105,0,1,6,1,1,2,0,0,0,0.50677001,-0.50677001,0.78818971,0.47322723,79.042473,6.6995511,0,0,0,0,17.440542,0,27.163528,9.4210396,0,13.566921,0,0,0.79777837,0.3270734,0.088479504,0.20222163,0.6729266,0.11374214,122.32659,50.151489,13.566921,31.007463,103.18256,17.440542,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.33406,0,0,0,153.33406,0,4,0,1,0,0,0.81818181,0.68180001,50.785416,22.718185,0,0,0,0,0,88.215919,0,26.618963,4.2783799,23.862217,0,17.888229,0,53.542164,88.215919,4.8299561,0,67.150002,0.68403846,4.4594316,2.6487896,6.559793,153.33406,170.61978,13.566921,0,0,36.584568,85.742027,17.440542,50.151489,151.16899,174,10,48
Nc1cc(CC)ccc1,3-ethylaniline,,3.47,587-02-0,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2859735,-2.4257743,-0.38432372,0.4703483,2.3682168,-2.3611467,-0.27827561,0.58622098,2.4876125,-2.1598132,-0.26581436,0.60326511,2.6484938,11.365277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.5938582,5.0165076,5.6902347,4.3256984,3.1707025,2.8820274,3.7483482,0,0,0.69648081,5,0,-0.81309009,-0.31439608,0.034855697,2.1325917,-1.3342912,-0.19066916,0.12035126,2.2792113,-0.51287943,-0.15420078,0.11830033,2.4261332,0.99364674,3.4794676,0.87624276,2.216259,2.216259,-1.9036305,0,3.3093607,3.9018741,0,14,14,1,0,7.1111112,3.2396693,2,4.9395695,2.1326251,1.24856,1.1704721,1,2,1,0,2.0439999,-2.0948999,3.9404824,1,1,6,1,1,1,0,0,0,0.12575449,-0.12575449,0.55441803,0.79844719,92.642426,6.6995511,0,0,0,0,0,18.017035,0,17.742489,0,0,0,0,1,0.26468635,0,0,0.73531365,0,135.1015,35.759525,0,0,99.34198,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.83117,32.897186,0,0,0,3.185575,18.868406,0,70.572739,0,36.082764,4.0232401,0,0,0,3.185575,2.7567475,122.33833,0,33.326015,26.02,0.7642045,4.1699252,2.1498685,6.0047355,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,88,9,40
Fc1cc(F)cc(OC)c1,3 5-difluoroanisole,,3.29,93343-10-3,18.236757,1,1,0,0,1,0,6,0,16,0,1,10,9,26.838741,1.6774213,0,0,7,0,2,6,0,0,1,0,0,2.3948963,-2.2278895,-0.67752725,0.59979278,2.2093294,-2.24628,-0.47511175,0.83223742,2.3264341,-1.963086,-0.45193577,0.81641263,2.475014,10.881242,1,0.1,6,16,0,10,1,1,0.1,10,0,7.5604777,5.3962278,4.2320509,4.8533711,4.7195454,2.7223878,1.7320508,2.4494898,0,0,0.90515333,5,0,-0.78700536,-0.44726703,9.85E-05,1.9720619,-0.88673323,-0.24010549,0.29568657,2.1058457,-0.48336115,-0.21566439,0.1723716,2.2265434,1.6343799,3.3202064,3.3202064,2.0130191,2.0130191,-1.8892182,0,3.5281858,3.4053659,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.9755239,2.4184046,1.5705281,1.4451233,1,0,1,0,2.279,-2.0252199,3.4753382,0,1,6,1,1,1,0,0,0,0.73559493,-0.73559493,0.24626195,0.44526964,0,55.884003,18.041691,35.658428,0,0,0,0,0,0,0,23.817272,0,2.503756,0.80632794,0.19367203,0.19367203,0.19367203,0.80632794,0,109.58412,26.321028,26.321028,26.321028,109.58412,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.90515,0,0,0,135.90515,0,3,0,1,0,0,0.1,1.9734,10.999887,0,18.242037,0,0,35.383869,0,52.929554,0,35.163654,3.2909999,0,40.920113,18.242037,5.2434282,0,52.929554,0,35.383869,9.2299995,0.72192812,4.321928,2.1999946,6.3309751,135.90515,152.5399,2.503756,0,0,0,133.4014,0,2.503756,144.12,116,11,46
Brc1cc(Br)ccc1,1 3-Dibromobenzene,,4.9899998,108-36-1,19.327171,0,0,1,1,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,2,6,0,0,4,0,0,0,0,0,2.3050578,-2.1241026,-0.66137534,0.68006903,2.0922766,-1.9132853,-0.37311798,1.0304298,2.3374102,-1.7834675,-0.3237358,1.0949292,2.4624166,6.9528279,0,0,6,12,0,8,1,0,0,6,0,5.9831276,7.2373233,3.309401,3.9831276,3.7876937,3.7853281,1.8213673,2.6329932,0,0,1.324679,4,0,-0.73402804,-0.39784107,0.053437665,1.8143508,-0.5380168,-0.16744184,0.47232038,2.0745969,-0.39742303,-0.1151487,0.54747784,2.1889291,0.6170426,1.2747527,1.2747527,3.5091593,3.5091593,-3.1953344,0,3.2953634,3.8592782,0,14,14,1,0,6.125,2.52,1.8,8.3001165,3.5745599,2.6555109,3.7086582,0,0,1,0,3.539,-3.56566,4.1651125,0,1,6,1,1,0,0,0,0,0.097966067,-0.097966067,0.35783973,0.5,67.738396,0,0,0,0,0,0,87.249695,0,0,0,0,0,0,1,0.56294453,0,0,0.43705547,0,154.9881,87.249695,0,0,67.738396,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,154.9881,0,0,0,154.9881,0,3,0,1,0,0,1,3.2116001,0,0,0,0,0,6.110209,0,70.572739,0,91.908188,4.1841998,0,0,6.110209,0,0,70.572739,0,91.908188,0,0.8112781,4,1.892153,5.6637831,154.9881,175.04166,0,0,0,0,154.9881,0,0,235.90599,61,7,36
Sc1ccc(C(C)(C)C)cc1,4-Tertiary butylthiophenol,,5.3400002,2396-68-1,29.835102,0,0,1,1,0,0,6,0,25,0,0,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,0,0,1,2.4274511,-2.6312182,-0.40197951,0.43299025,2.5764058,-2.535342,-0.33696428,0.50315863,2.6796618,-2.3690264,-0.23125477,0.60772526,2.8447504,17.584898,0,0,6,25,0,11,2,1,0.090909094,19,0,8.4831276,8.151042,6.809401,7.4831276,4.9990187,4.2421875,3.5713673,4.4216685,0,0,0.73968822,6,0,-0.79221112,-0.35586935,-0.073178194,2.3695161,-0.72854787,-0.26386139,-0.000120335,2.512126,-0.52152544,-0.12908712,0.096059971,2.6437647,0.57949841,2.4119394,0.94216508,4.0348725,3.9745631,-3.3472929,0,3.3188004,5.131206,-0.7446816,6.5351114,14,1.7649157,0.81391031,9.090909,3.1640625,2.5,8.3703175,2.8870831,2.2628767,2.1968911,0,0,1,0,3.8940001,-4.4224401,5.2221389,0,1,6,1,1,1,0,0,0,0.080999002,-0.080999002,0.44028726,0.62610185,124.02694,0,0,0,0,0,0,33.825527,31.384512,0,0,0,0,0,1,0.3445946,0,0,0.6554054,0,189.23698,65.210037,0,0,124.02694,0,0.5,1,0,0,0,0,1,0,0,0,1,0,189.23698,0,0,0,189.23698,0,3,1,1,0,0,1,3.2728,0,0,0,0,3.185575,1.5507339,0,70.572739,46.107109,99.978043,5.2395,0,0,1.5507339,3.185575,0,70.572739,0,146.08516,38.799999,0.68403846,4.4594316,2.3829169,6.5980496,189.23698,205.72992,0,0,0,0,157.85246,31.384512,0,166.28799,152,13,54
Sc1c(C)cc(C)cc1,2 4-Dimethylthiophenol,,4.77,13616-82-5,23.64793,1,1,0,0,0,0,6,0,19,0,0,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,0,0,1,2.4091668,-2.3352768,-0.30907091,0.36771065,2.2793207,-2.1725135,-0.26484406,0.43628865,2.4530268,-2.0378835,-0.12901732,0.54845577,2.5962789,13.21207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,6.5736914,5.2320509,5.8533711,4.1983771,3.4088542,2.7380338,3.621027,0,0,0.7597689,5,0,-0.76116985,-0.32059351,-0.050701145,2.1071796,-0.60555828,-0.21825159,0.028070256,2.286025,-0.48501673,-0.089249566,0.095438026,2.4180942,0.58229107,2.3084316,0.83707833,2.7336795,2.6929545,-2.5817447,0,3.3187804,4.2224317,-0.74705452,6.5296745,14,1.7604122,0.81947696,7.1111112,2.7222223,1.704142,6.4160252,2.4209919,1.494592,1.7259051,0,0,1,0,3.026,-3.03725,4.3468451,0,1,6,1,1,0,0,0,0,0.10060587,-0.10060587,0.31509653,0.50732702,78.809998,0,0,0,0,0,0,36.034069,31.384512,0,0,0,0,0,1,0.46104929,0,0,0.53895074,0,146.22858,67.418579,0,0,78.809998,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.22858,0,0,0,146.22858,0,3,1,1,0,0,0,2.59214,0,0,0,0,6.37115,1.5507339,0,52.929554,46.107109,66.652031,4.3168998,0,0,1.5507339,6.37115,0,52.929554,0,112.75914,38.799999,0.7642045,4.1699252,2.0374763,6.0213828,146.22858,168.67497,0,0,0,0,114.84406,31.384512,0,138.23399,84,10,42
N(C)C,dimethylamine,,3.23,124-40-3,9.2875509,1,1,0,0,1,0,0,0,10,1,2,3,2,11.567797,1.1567796,0,0,2,0,0,7,0,1,0,0,0,1.6329932,-2.4154348,0.038798153,0.038798153,2.2695215,-2.6034391,0.123,0.123,2.140954,-2.1257,0.1057,0.1057,2.5460267,8.3124495,0,0,0,9,0,2,2,0,0,9,0,2.7071068,2.5,2,2,1.4142135,1,0,0,0,0,0.66192555,2,0,-0.85648966,-0.12120184,-0.12120184,1.6076233,-1.1523647,-0.037,-0.037,1.5385047,-0.50249326,-0.054299999,-0.054299999,1.8349147,2.1151981,0.91289371,0.60062963,-3.0202453,0.18047559,-0.072592221,0,0,1.4105325,0.99943525,14,3.7521064,1.0048,4.4587851,3,2,0,3,2,0,2,1,1,1,0,-0.101,0.64252001,1.4683312,0,1,0,1,0,0,0,0,0,0.21501338,-0.21501338,0.5,1,0,0,67.79892,0,0,0,0,0,0,0,0,5.6825762,0,0,0.92266655,0.077333428,0.077333428,0.077333428,0.92266655,0,67.79892,5.6825762,5.6825762,5.6825762,67.79892,0,0.5,1,0,0,0,0,1,0,0,0,1,0,73.481499,0,0,0,73.481499,0,1,0,0,0,0,1,-0.1644,18.01075,0,0,0,0,65.794373,0,0,0,0,1.4983701,0,0,18.01075,0,0,0,0,65.794373,12.03,0.99107605,2,0.91829586,2.5,73.481499,57.45208,0,0,0,0,67.79892,0,5.6825762,45.084999,4,0,6
Fc1c(F)c(F)cc(F)c1N,2 3 4 6-tetrafluoroaniline,,3.04,363-73-5,15.888379,1,1,0,0,0,0,6,0,14,1,1,11,10,25.038307,1.7884505,0,0,6,0,4,3,0,1,0,0,0,2.6751878,-2.1394489,-0.70193398,0.59153265,2.2266076,-2.3372548,-0.39234281,0.90731657,2.260916,-1.8699567,-0.46195614,0.80812985,2.4695356,7.4316211,0,0,6,14,0,11,1,0,0,8,0,8.5938578,5.1665583,3.0773504,3.5938582,5.036581,2.6219544,1.5773503,2.1498299,0,0,1.1146861,5,0,-0.79168123,-0.452755,0.001854435,1.9703833,-1.3344381,-0.19065818,0.36755827,2.0427017,-0.40724736,-0.20290089,0.18241934,2.1999242,2.192632,4.7079024,0.87271577,1.7856506,1.7856506,-1.9572411,0,3.8162291,3.2218194,0,14,14,1,0,9.090909,3.1640625,1.6,6.302423,2.1027765,1.0233921,1.2047807,1,2,1,0,1.875,-2.2856801,3.0864081,1,1,6,1,1,0,0,0,0,0.90007353,-0.90007353,0.21752048,0.22543736,0,15.808495,6.6995511,36.083382,0,0,0,0,17.742489,0,11.908636,35.725906,0,0,0.71181452,0.52736825,0.28818545,0.28818545,0.47263172,0,88.242554,65.377029,35.725906,35.725906,58.591427,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.96846,0,0,0,123.96846,0,3,0,1,0,0,0,1.8252,32.897186,0,36.484074,0,0,0,0,17.643185,0,62.597202,3.06864,0,59.840454,36.484074,0,2.7567475,50.540371,0,0,26.02,0.68403846,4.4594316,2.1073608,6.6431947,123.96846,145.3907,0,0,0,17.742489,106.22597,0,17.742489,165.08899,140,17,54
FC(F)(F)c1ccc(C(=O)OC)cc1,methyl-4-(trifluoromethyl)benzoate,,5.3699999,2967-66-0,23.782551,1,1,0,0,1,0,6,0,21,0,1,14,11,37.302967,1.7763319,0,0,9,0,3,7,0,0,2,0,0,2.4082985,-2.2334702,-0.3777869,0.26894701,2.3586235,-2.2560096,-0.1519805,0.54877162,2.4602573,-1.9949358,-0.13105564,0.41755313,2.5630438,14.135449,1,0.071428575,6,21,1,14,2,3,0.21428572,14,0,10.767585,7.2597909,5.309401,6.0604777,6.4477072,3.7048104,2.3213673,3.2550015,0,0,0.97200018,8,0,-0.74626255,-0.39592162,-0.044293284,2.1464117,-0.83110112,-0.22028314,0.26019999,2.2515182,-0.48250771,-0.1581012,0.053032376,2.3976097,3.2875335,4.4618464,4.4618464,2.6256537,2.6256537,-2.6630878,0,4.2134814,4.456584,0,14,14,1,0,12.071428,4.6799998,3.2727273,8.9666643,3.388696,2.3236189,2.1703784,2,0,1,0,2.78176,-2.8231599,4.4952412,0,1,6,1,1,1,0,0,0,1.0520444,-1.0520444,0.39787108,0.28070134,63.233978,4.4170794,0,35.658428,0,14.708499,9.0455017,0,0,0,35.725906,0,16.070677,0,0.77734172,0.28959277,0.08985056,0.22265829,0.71040726,0.13280773,139.0354,51.796585,16.070677,39.824677,127.06349,23.754002,0.5,1,0,0,0,0,1,0,0,0,1,0,178.86008,0,0,0,178.86008,0,4,0,1,0,0,0.14285715,2.8034999,0,7.7454643,10.999887,0,30.233366,35.383869,7.7595162,70.572739,0,44.880341,4.29005,34.862103,44.880341,7.7595162,6.37115,0,70.572739,7.7454643,35.383869,26.299999,0.59167278,4.8073549,2.7971213,7.2853026,178.86008,202.76846,13.566921,0,0,0,148.0809,17.212255,13.566921,204.14699,316,19,68
N(N)c1ccccc1,phenylhydrazine,,3.5,100-63-0,18.094343,1,1,0,0,1,0,6,0,16,2,3,8,6,22.490225,1.4056391,0,0,6,0,0,8,0,2,0,0,0,2.1889248,-2.2929592,-0.646065,0.70022535,2.1564929,-2.5494528,-0.53807992,0.80591482,2.3215582,-1.9280211,-0.49986199,0.85431087,2.5137167,7.4256558,1,0.125,6,16,0,8,1,1,0.125,10,0,5.8199911,4.4641018,3.3867514,4.112884,3.9318516,2.4493587,1.9106836,2.8164966,0,0,0.75469977,5,0,-0.85778654,-0.38570079,0.080956072,1.9436671,-1.4017253,-0.26386139,0.16445385,2.0994396,-0.45408416,-0.21605732,0.19305076,2.2607098,2.4015877,4.3356099,0.60863829,0.57615757,0.57615757,-0.96397144,0,3.3557112,3.3312573,0,14,14,1,0,6.125,3.1111112,1.8,4.0319943,1.9048164,1.0328512,0.96002603,2,3,1,0,0.67299998,-1.08569,3.3312895,1,1,6,1,1,1,0,0,0,0.10161575,-0.10161575,0.70045692,0.84803098,79.042473,6.6995511,0,0,0,0,0,21.480953,9.4210396,0,0,0,0,0,1,0.26492566,0,0,0.73507434,0,116.64402,30.901993,0,0,85.742027,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,116.64402,0,0,0,116.64402,0,3,1,1,0,0,1,0.97219998,32.774666,17.888229,0,0,0,0,0,88.215919,0,2.7567475,3.42521,0,0,0,0,53.41964,88.215919,0,0,38.049999,0.8112781,4,2.0596514,5.6422834,116.64402,132.60902,0,0,0,9.4210396,85.742027,0,30.901993,108.144,64,7,34
O=C(O)c1ncccc1,picolinic acid,,3.4300001,98-98-6,16.597965,1,1,0,0,3,0,6,0,14,2,5,9,5,24.183554,1.7273967,0,0,6,0,0,5,0,1,2,0,0,2.2906082,-2.1029935,-0.589881,0.66377443,2.1377878,-2.1082926,-0.51385432,0.72093821,2.1883531,-1.8067935,-0.43391663,0.79062951,2.420151,7.7440348,1,0.11111111,6,14,1,9,0,1,0.11111111,7,0,6.6902347,4.6120768,3.309401,3.9831276,4.3045306,2.4482117,1.5386752,2.2415817,0,0,0.85727257,5,0,-0.73222309,-0.44252321,0.12795527,1.877663,-0.85541636,-0.36284751,0.18583046,1.932935,-0.40413547,-0.22011982,0.22866924,2.1542573,4.1282558,5.104146,2.1467221,0.37648481,0.72504163,-1.2522274,0,4.2130342,3.3048031,-0.99784368,4.3346457,14,1.0170183,4.1390114,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,3,1,1,0,0.31200001,-0.24906,3.3048913,0,1,6,1,1,1,0,0,0,0.63592637,-0.63592637,0.5372088,0.40089312,47.425484,20.299505,6.6995511,0,0,0,14.708499,0,0,13.566921,0,5.6825762,13.566921,0,0.72154039,0.26909852,0.15784815,0.27845958,0.73090148,0.12061144,87.991463,32.816418,19.249496,33.957996,89.133041,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.94946,0,0,0,121.94946,0,3,0,1,0,0,0.55555558,0.7798,0,24.530994,0,25.385227,26.618963,0,0,70.143913,0,0,3.1196301,23.862217,16.78553,25.385227,2.7567475,0,70.143913,7.7454643,0,50.189999,0.7642045,4.1699252,2.1498685,6.0047355,121.94946,137.72865,5.6825762,0,0,0,74.424538,14.708499,32.816418,123.111,88,9,40
Clc1c(S)c(Cl)ccc1,2 6-Dichlorothiophenol,,4.9899998,24966-39-0,20.487171,0,0,1,1,0,0,6,0,13,0,0,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,0,0,1,2.4796133,-2.1312795,-0.6794337,0.6704098,2.1262679,-1.9060522,-0.40506226,1.007872,2.3865416,-1.7901297,-0.35398641,1.0203836,2.4888561,7.4928279,0,0,6,13,0,9,1,0,0,7,0,6.8533711,6.8414783,3.2320509,3.8533711,4.2152143,3.5487309,1.7440169,2.4831634,0,0,1.0330772,4,0,-0.72546828,-0.41302931,0.056388576,1.8636124,-0.5330469,-0.22424293,0.40403664,2.128233,-0.39483792,-0.097701721,0.40666747,2.2223895,1.1923912,1.825402,0.33820868,3.0999379,3.2412038,-3.2981048,0,3.7148111,4.1760869,-0.7588082,6.5022306,14,1.7375044,0.84784335,7.1111112,2.7222223,1.4693878,8.8597202,3.4912989,1.9368756,3.4368815,0,0,1,0,3.575,-3.8714399,4.3817496,0,1,6,1,1,0,0,0,0,0.21232182,-0.21232182,0.30579031,0.38470271,47.425484,13.224094,0,0,0,0,0,31.384512,59.163895,0,0,0,0,0,1,0.59887308,0,0,0.40112689,0,151.19798,90.548409,0,0,60.649578,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,151.19798,0,0,0,151.19798,0,3,1,1,0,0,0,3.2821,0,0,0,0,0,1.5507339,7.0012131,52.929554,46.107109,78.297287,4.3715,0,0,1.5507339,7.0012131,0,52.929554,0,124.4044,38.799999,0.7642045,4.1699252,1.9031855,6.0367746,151.19798,169.43359,0,0,0,0,119.81347,31.384512,0,179.06999,82,11,42
BrCCCCC#N,5-Bromovaleronitrile,,2.8299999,5414-21-1,18.284344,1,0,0,1,1,0,0,0,15,0,1,7,5,22.993719,1.5329145,0,1,5,0,0,8,0,1,0,0,0,2.4688981,-2.5432143,-0.21003954,0.16391364,2.5282509,-2.438957,-0.056470636,0.51609963,2.6488962,-2.3035681,-0.008011189,0.62639445,2.779721,10.695656,3,0.5,0,14,0,6,5,4,0.66666669,13,1,5.5355339,5.7396016,3.3284271,3.5355339,3.4142137,3.4658904,1.8535534,2,0,0,1.0810425,6,0,-0.77087164,-0.28292301,-0.047929931,1.987829,-0.75500381,-0.12874895,0.20870708,2.1194592,-0.52251381,-0.095617339,0.27614629,2.2321775,2.2100608,2.7585974,2.7585974,1.7064387,1.7064387,-1.6457413,0,1.0982977,3.1814907,0,14,14,1,0,7,6,6,8.0460987,7.076448,7.2777662,8.1339712,1,0,1,0,1.51,-1.3469,3.4733629,1,1,0,1,0,4,0,0,0,0.27664495,-0.27664495,0.38112128,0.70799375,31.616989,36.151669,15.808495,0,0,0,0,0,43.624847,0,17.742489,0,0,0,1,0.42338511,0,0,0.57661492,0,144.94449,61.36734,0,0,83.577156,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.94449,0,0,0,144.94449,0,3,1,0,0,0,1,2.0751841,0,0,0,66.39904,0,0,0,0,56.605217,45.954094,3.3257999,0,31.059357,0,16.601746,0,56.605217,18.737934,45.954094,23.790001,0.80309099,3.5849626,2.398303,5.1689868,144.94449,142.42363,17.742489,0,0,0,106.9025,20.299505,17.742489,162.03,56,4,22
ClCCC#N,3-Choloropropionitrile,,1.54,542-76-7,11.227172,1,1,0,0,1,0,0,0,9,0,1,5,3,15.774438,1.7527152,0,0,3,1,0,4,0,1,0,0,0,2.2644565,-2.2800002,-0.22460324,0.1660767,2.3458965,-2.2735517,-0.057861473,0.4816725,2.3804922,-2.064992,-0.008146984,0.50967193,2.5708508,5.4528279,1,0.25,0,8,0,4,3,2,0.5,7,1,4.1213202,3.4953206,1.9142135,2.1213202,2.4142137,1.8789439,0.85355341,1,0,0,0.9258796,4,0,-0.699992,-0.3050603,-0.04417048,1.6187437,-0.75920957,-0.14322126,0.21246816,1.7067975,-0.48922279,-0.095787443,0.26637495,1.852897,2.1611891,2.4815359,2.4815359,0.95560139,0.95560139,-0.96835881,0,1.0983,2.0773525,0,14,14,1,0,5,4,4,4.91606,3.9122133,3.8805716,3.846535,1,0,1,0,0.41999999,-0.61510998,2.2887831,1,1,0,1,0,2,0,0,0,0.3083584,-0.3083584,0.39841878,0.63504744,0,20.299505,33.928196,0,0,0,0,0,0,29.581947,17.742489,0,0,0,1,0.46601123,0,0,0.53398877,0,101.55214,47.324436,0,0,54.227703,0,0.5,1,0,0,0,0,1,0,0,0,1,0,101.55214,0,0,0,101.55214,0,2,1,0,0,0,1,1.1388839,0,0,0,66.844536,0,0,0,0,18.868406,39.148643,2.095,0,31.059357,0,16.601746,0,18.868406,19.183437,39.148643,23.790001,0.90438145,3,1.8464394,4.1464396,101.55214,92.337059,17.742489,0,0,0,63.510143,20.299505,17.742489,89.525002,20,2,14
O=C(OC1C(OC)C(C)(C)OC(Oc2c(C)c3OC(=O)C(NC(=O)c4cc(CC=C(C)C)c(O)cc4)=C(O)c3cc2)C1O)N,Novobiocin,,4.3800001,303-81-1,89.586548,0,0,4,6,9,0,12,0,80,5,14,44,27,126.00311,1.5750389,0,0,31,0,0,36,0,2,11,0,0,1.3684448,-2.7530203,-0.48041314,0.54690945,2.8158622,-2.910984,-0.45530456,0.56292319,2.677614,-2.5470252,-0.33090588,0.67012918,3.0060935,51.809452,8,0.17021276,12,83,5,47,2,10,0.21276596,66,0,32.507343,25.165586,19.48061,21.264702,20.637974,13.716007,9.2378693,11.453379,4,4,0.86225486,21,0,-0.8012675,-0.43657318,0.058615651,2.9139409,-1.3703674,-0.34287742,0.10185771,2.9198778,-0.52258986,-0.20932196,0.14542855,3.1446207,12.893922,23.790062,9.6862898,3.3003116,3.3603137,-6.0120373,0,12.390781,16.016975,-0.14047,7.8058677,14,1.6526383,4.3343978,36.829334,15.48,8.5448961,28.995363,12.1157,6.6605206,7.9840713,13,6,0,3,3.1837399,-7.2410698,15.619552,0,1,24,0,4,10,3,0,0,3.2396297,-3.2396297,0.12530363,0.10759937,232.71034,26.475554,16.917038,67.733536,8.458519,27.65803,33.908009,18.017035,17.742489,0,27.133842,32.816418,32.141354,7.5112681,0.74055439,0.24646145,0.13194819,0.25944558,0.75353855,0.1274974,406.72983,135.36241,72.46904,142.49361,413.86102,70.024559,0.47619048,0.90909094,0,0,0,0,1,0,0,0,1,0,549.22345,0,0,0,549.22345,0,11,0,4,0,0,0.34090909,3.1383901,123.67817,20.320885,84.794327,25.385227,36.604515,60.194595,0,111.10253,0,206.22258,15.5911,104.58631,72.770226,43.395977,62.347355,38.140617,124.72751,20.320885,202.01395,196.10001,0.28022119,6.5545888,4.1745467,10.605315,549.22345,668.41492,48.212032,0,0,23.425066,370.31201,66.573555,112.33786,612.63196,7671,80,234
ClC(Cl)=CCl,trichloroethylene,,2.8399999,1979/1/6,10.726793,1,1,0,0,0,0,0,0,6,0,0,5,4,8.7548876,1.4591479,0,0,2,3,0,1,0,0,0,0,0,2.7058988,-1.7807581,-0.41390207,0.36681429,1.8462247,-1.5330205,0.020955961,0.97158885,2.1458564,-1.4299558,-0.000766343,0.90384215,2.2175539,2.3532071,0,0,0,5,1,4,2,0,0,4,0,4.2844572,4.4790306,1.0773503,1.2844571,2.2700555,2.0772221,0.28867513,0.40824831,0,0,1.2811379,3,0,-0.63343602,-0.31449017,-0.024211844,1.2539239,-0.46592426,0.087290101,0.61864996,1.6075017,-0.32906786,0.095509045,0.530285,1.6458215,0.82452714,0.32435569,0.32435569,2.7198074,2.7198074,-2.261977,0,1.2849743,2.2951822,0,14,14,1,0,5,2.25,4,9.9585409,5.3862576,12.331738,10.727854,0,0,1,0,2.2883601,-2.2804599,2.4670541,0,1,1,1,0,0,0,0,0,0.21732861,-0.21732861,0.5809229,0.36593333,0,18.119701,6.8309531,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.78055036,0,0,0.21944964,0,113.6965,88.745842,0,0,24.950655,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,113.6965,0,0,0,113.6965,0,2,1,0,0,0,0.40000001,2.5016999,0,0,0,0,0,3.8156381,0,17.958216,0,117.44593,2.5641999,0,0,0,3.8156381,0,17.958216,0,117.44593,0,0.90438145,3,1.5219281,4.1971598,113.6965,101.76968,0,0,0,0,106.86554,6.8309531,0,131.38899,18,2,16
Fc1c(N)c(F)c(F)nc1F,4-amino-2 3 5 6-tetrafluoropyridine,,3.03,1682-20-8,14.561586,1,1,0,0,1,0,6,0,13,1,2,11,9,24.496077,1.8843136,0,0,5,0,4,2,0,2,0,0,0,2.6751878,-2.1084573,-0.74806982,0.6290701,2.2061484,-2.3386934,-0.40109408,0.97758746,2.1993868,-1.843206,-0.49864382,0.85426205,2.4350996,7.6584139,0,0,6,13,0,11,1,0,0,7,0,8.5938578,5.0364218,2.5,2.8867514,5.036581,2.4918177,1,1.3333334,0,0,1.1780406,5,0,-0.7906459,-0.4602758,-0.03320704,1.9155737,-1.3344369,-0.18879081,0.40945238,1.9424443,-0.40821812,-0.21525428,0.19393083,2.1283543,3.5992417,4.42588,0,1.5024699,1.5024699,-1.9415575,0,3.8504617,3.1039612,0,14,14,1,0,9.090909,3.1640625,1.6,6.2199006,2.0718606,1.0068238,1.1715243,2,2,1,0,1.416,-1.6500601,2.8855166,1,1,6,1,1,0,0,0,0,1.0403519,-1.0403519,0.24313562,0.19120748,0,0,6.6995511,0,18.041691,27.023714,0,0,17.742489,0,53.31712,0,0,0,0.63309127,0.57854557,0,0.36690873,0.42145443,0.36690873,77.759163,71.059608,0,45.065403,51.764957,45.065403,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,122.82456,0,0,0,122.82456,0,3,0,1,0,0,0.54545456,1.2201999,32.897186,16.78553,35.626419,0,0,0,0,0,0,62.597202,2.84814,0,76.625984,35.626419,0,2.7567475,32.897186,0,0,38.91,0.68403846,4.4594316,2.1073608,6.6431947,122.82456,139.26599,5.6825762,0,0,17.742489,99.399498,0,23.425066,166.077,140,17,54
N#Cc1ccc(N(C)C)cc1,4-(dimethylamino)benzonitrile,,5.9099998,1197-19-9,24.70793,1,1,0,0,1,0,6,0,21,0,1,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,2,0,0,0,2.2797651,-2.4707587,-0.53360403,0.51344424,2.3455279,-2.537199,-0.46963561,0.6182397,2.3931987,-2.1454918,-0.32661876,0.71532655,2.6716976,13.57207,1,0.090909094,6,21,0,11,2,2,0.18181819,14,1,8.2675848,6.7038283,5.809401,6.6902347,5.236382,3.413008,2.0713673,3.0412414,0,0,0.71057701,7,0,-0.84286827,-0.39580855,-0.028050747,2.143327,-0.98070973,-0.29424578,0.10825659,2.2577903,-0.47986868,-0.17209461,0.14977512,2.4448709,2.9043837,3.180383,3.180383,2.0357561,2.0357561,-2.3295898,0,4.5872049,4.5201068,0,14,14,1,0,9.090909,4.1326532,2.5,5.8088241,2.5056276,1.4450125,1.323159,2,0,1,0,1.4809999,-1.66322,4.5573926,0,1,6,1,1,2,0,0,0,0.44019783,-0.44019783,0.22811115,0.56648886,69.933533,70.007462,20.299505,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.099686436,0,0,0.90031356,0,177.98299,17.742489,0,0,160.24049,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,177.98299,0,0,0,177.98299,0,4,0,1,0,0,0.18181819,1.624284,3.1243138,0,0,47.661102,3.185575,65.794373,0,70.572739,0,2.7567475,4.5483999,0,31.059357,3.1243138,19.787321,2.7567475,70.572739,0,65.794373,27.030001,0.68403846,4.4594316,2.5410447,6.5738969,177.98299,191.55278,17.742489,0,0,0,139.94099,20.299505,17.742489,146.19299,162,13,50
S(=O)(=O)(N=C=O)c1ccccc1,benzenesulfonyl isocyanate,,4.2800002,2845-62-7,22.059965,0,0,1,1,4,0,6,0,17,0,4,12,6,33.470856,1.9688739,0,0,7,0,0,5,0,1,3,0,1,2.4452388,-2.1740434,-0.5878666,0.67340565,2.3683608,-2.218293,-0.49898806,0.72644311,2.3514369,-1.9022676,-0.4637112,0.80753887,2.6632247,14.220035,2,0.16666667,6,17,2,12,2,2,0.16666667,9,0,9.0270977,6.7834549,3.8867514,4.8199911,5.665832,4.4985094,1.9106836,2.8164966,0,0,0.94846117,7,0,-0.77271456,-0.37540615,0.08102531,2.0864096,-0.76739055,-0.40599683,0.15488809,2.1312275,-0.4074434,-0.204714,0.18103369,2.3501339,4.7836909,2.8542457,2.8542457,2.5041478,2.5041478,-2.9695308,1.4045345,4.4474535,4.4521551,0,14,14,1,0,10.083333,4.296875,2.7777777,7.9999838,3.3300035,2.113178,2.2199979,4,0,1,0,2.0910001,-1.53828,4.5265126,0,1,7,1,1,1,0,0,0,0.77223647,-0.77223647,0.41932204,0.65129954,73.974968,0,31.616989,10.105608,0,0,4.1846013,8.0752068,0,32.016521,0,0,0,13.566921,0.89770985,0.30919901,0.078177117,0.10229018,0.69080096,0.024113066,155.78929,53.658649,13.566921,17.751522,119.88217,4.1846013,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,173.54082,0,0,0,173.54082,0,4,1,1,0,0,0.75,0.71109998,0,66.662857,30.502958,0,0,16.730511,0,88.215919,0,0,4.1749301,72.033905,15.179776,1.5507339,0,0,88.215919,18.491173,6.6407428,63.57,0.65002245,4.5849624,2.5133512,6.8617897,173.54082,187.82741,53.658649,0,0,0,83.227074,36.655094,53.658649,183.187,197,15,56
Fc1c(N)ccc(F)c1,2 4-difluoroaniline,,3.1199999,367-25-9,16.107965,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,0,2,5,0,1,0,0,0,2.4091668,-2.1793962,-0.64541936,0.63375694,2.1728332,-2.3307459,-0.45343524,0.83073622,2.2817872,-1.8682517,-0.462576,0.80803806,2.4714692,7.2120352,0,0,6,14,0,9,1,0,0,8,0,6.8533711,4.56533,3.2320509,3.8533711,4.1983771,2.4046736,1.7380339,2.4663265,0,0,0.93141741,5,0,-0.8016879,-0.41839489,0.040929765,1.9270103,-1.3343509,-0.22831841,0.27789345,2.0506158,-0.40665641,-0.20329756,0.18196461,2.2017572,1.72858,4.7149053,1.5538359,1.2553082,1.2553082,-1.4153076,0,3.5630205,3.1074915,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.706286,1.694229,0.99793494,0.88594741,1,2,1,0,1.575,-1.69572,3.0943923,1,1,6,1,1,0,0,0,0,0.50513774,-0.50513774,0.30744332,0.4040392,31.616989,22.508045,9.0208454,9.0208454,0,0,0,0,17.742489,0,0,23.817272,0,0,0.79057413,0.36543608,0.2094259,0.2094259,0.63456392,0,89.909218,41.559761,23.817272,23.817272,72.166725,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,113.72649,0,0,0,113.72649,0,3,0,1,0,0,0,1.5470001,32.897186,0,18.242037,0,0,0,0,52.929554,0,32.676975,3.07704,0,29.920227,18.242037,0,2.7567475,85.826744,0,0,26.02,0.7642045,4.1699252,2.0374763,6.0213828,113.72649,133.20451,0,0,0,17.742489,95.983994,0,17.742489,129.10899,84,10,42
Clc1c(Cl)cc(O)c(Cl)c1,2 4 5-trichlorophenol,,5.3800001,95-95-4,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5164964,-2.1187823,-0.67402476,0.67889851,2.1454673,-1.9020923,-0.37941074,0.96372712,2.4143631,-1.7952222,-0.36091083,1.0321429,2.4779766,4.5396209,0,0,6,13,0,10,1,0,0,7,0,7.7236147,7.0035944,3.1547005,3.7236147,4.6090608,3.5791476,1.6547005,2.2996597,0,0,1.1112119,5,0,-0.75446445,-0.40749541,0.052447271,1.8802396,-0.76162618,-0.16083506,0.44715321,2.1603618,-0.42721307,-0.12960576,0.43089816,2.2161152,1.7039058,2.4876056,0.74286216,3.3872216,3.3961229,-3.2470238,0,3.8525221,4.1280766,-0.041308306,8.3656416,14,1.1877728,0.025149653,8.1000004,2.9387755,1.75,9.73248,3.6074834,2.1858258,3.5109761,1,1,1,0,3.444,-3.2258,4.2505817,0,1,6,1,1,0,0,0,0,0.43173108,-0.43173108,0.32947174,0.43785447,31.616989,13.559239,8.458519,0,0,0,0,0,88.745842,0,13.566921,0,0,0,1,0.65607178,0,0,0.34392822,0,155.94751,102.31276,0,0,53.634747,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.94751,0,0,0,155.94751,0,3,0,1,0,0,0,3.3524001,25.385227,0,0,0,0,0,10.50182,35.286369,0,122.68936,4.3136802,0,25.385227,0,15.745248,0,35.286369,0,117.44593,20.23,0.72192812,4.321928,2.1110144,6.3436699,155.94751,174.96573,0,0,0,0,142.38058,0,13.566921,197.448,111,13,48
O=C(C=C)CC,ethylvinylketone,,4.9299998,1629-58-9,14.936344,1,1,0,0,1,0,0,0,14,0,1,6,4,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.8789423,-2.3712227,-0.34895697,0.26437017,2.3903985,-2.3102765,-0.2644532,0.27552336,2.4712284,-2.13851,-0.16749936,0.41455361,2.637742,9.7036562,2,0.40000001,0,13,2,5,2,2,0.40000001,11,0,4.9915638,3.8998122,3.4915638,3.9915638,2.8080604,1.9617077,1.7575836,2.23071,0,0,0.70608479,4,0,-0.74362934,-0.33290008,-0.033554349,1.8538306,-0.80804658,-0.21237189,-0.017465068,1.9208758,-0.50898677,-0.15787311,0.099954113,2.0986922,1.693683,2.6164751,2.6164751,1.1004258,1.1004258,-0.97204363,0,1.6112798,2.4985418,0,14,14,1,0,6,3.2,3,4.2896795,2.1016474,1.804624,1.5025655,1,0,1,0,1.108,-0.62725002,2.6182172,0,1,0,1,0,2,0,0,0,0.29133767,-0.29133767,0.59424597,1,74.625397,15.808495,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.1515,0,5.6876111,23.862217,0,0,0,0,17.643185,18.868406,65.426811,2.5495,23.862217,0,0,0,0,36.511589,5.6876111,65.426811,17.07,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,13.566921,0,0,0,90.433891,8.458519,13.566921,84.117996,31,4,20
c12c3c4c(c5c1cccc5)cccc4ccc3cc1c2cccc1,Dibenzo[a l]pyrene,,3.52,191-30-0,51.575104,0,0,2,2,0,0,24,0,38,0,0,24,24,36.079178,0.94945204,0,0,24,0,0,14,0,0,0,0,0,1.4414916,-2.2904105,-0.66443896,0.70576888,2.2511642,-2.040998,-0.52742517,0.84030306,2.511894,-1.9011571,-0.47873667,0.9054721,2.6545227,15.304898,0,0,29,43,0,29,0,0,0,14,0,15.672997,13.082904,13.082904,15.672997,11.915816,8.3867512,8.3867512,11.915816,0,0,0.71231258,9,0,-0.75225586,-0.42752087,0.080484465,2.7366247,-0.54255581,-0.26700062,0.18090956,2.9782233,-0.39966854,-0.20260777,0.22668669,3.1131082,0,3.927767,3.927767,6.8008747,6.8008747,-9.3588638,0,13.2792,9.8011427,0,14,14,1,0,15.096313,5.75,2.1348457,9.8122196,3.6602859,1.3386693,1.4964803,0,0,1,1,7.3870001,-10.22578,9.813138,1,1,29,0,6,0,2,0,0,0,0,0,0,243.40433,0,0,0,0,0,0,243.40433,0,0,0,0,0,0,1,0,0,0,1,0,243.40433,0,0,0,243.40433,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,243.40433,0,0,0,243.40433,0,5,0,6,0,0,0,6.8903999,0,0,0,0,0,0,0,272.73422,0,0,10.5158,0,0,0,0,25.729645,247.00458,0,0,0,0.47119308,5.8579812,2.8395813,8.9388828,243.40433,404.68747,0,0,0,0,243.40433,0,0,302.37601,1066,51,146
Oc1ccc(-c2ccc(O)cc2)cc1,4 4-biphenol,,4.9099998,92-88-6,29.39193,1,1,0,0,2,0,12,0,24,2,4,14,12,31.800268,1.3250113,0,0,12,0,0,10,0,0,2,0,0,1.8016256,-2.249321,-0.71441585,0.75971341,2.2035975,-2.030968,-0.61983985,0.81542271,2.4389277,-1.9078749,-0.55631262,0.91522187,2.5509965,10.93207,1,0.06666667,12,25,0,15,0,1,0.06666667,13,0,9.9662552,7.5132294,6.6188021,7.9662552,6.7540202,4.3399482,3.8927345,5.5993195,0,0,0.77082187,9,0,-0.76665878,-0.43107367,0.13241142,2.2219722,-0.76181537,-0.29225621,0.16490754,2.4341733,-0.43073788,-0.23352209,0.24549831,2.5400622,1.6994675,6.1359019,2.4743519,2.5679584,2.5627389,-2.6856871,0,6.703547,5.524097,-0.02259391,8.6373196,14,1.1141479,0.013604832,10.515555,4.6799998,2.75,7.2358561,3.1172171,1.786284,1.6111238,2,2,1,0,3.25,-3.0873599,5.5174127,0,1,12,1,2,1,0,0,0,0.37990877,-0.37990877,0.34452656,0.5,130.88504,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.15510732,0,0,0.84489268,0,174.93591,27.133842,0,0,147.80208,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,174.93591,0,0,0,174.93591,0,5,0,2,0,0,1,2.7648001,50.770454,0,0,0,0,0,0,147.51663,0,10.486856,5.5207601,0,50.770454,0,10.486856,6.37115,141.14548,0,0,40.459999,0.61744827,4.9068904,2.8380249,7.2784166,174.93591,228.49635,0,0,0,0,147.80208,0,27.133842,186.20999,315,18,70
c12-c3c(cccc3)Cc1cccc2,fluorene,,4.7199998,86-73-7,29.54793,0,0,1,1,0,0,12,0,23,0,0,13,13,22.716928,0.98769253,0,0,13,0,0,10,0,0,0,0,0,1.788191,-2.2740591,-0.57264245,0.62612748,2.3978193,-2.1759646,-0.45495966,0.74230051,2.5532968,-1.9828339,-0.4204919,0.7902661,2.7292881,10.93207,0,0,12,25,0,15,0,0,0,13,0,8.6733618,7.3259091,7.3259091,8.6733618,6.4494896,4.6118073,4.6118073,6.4494896,0,0,0.69437498,6,0,-0.75857204,-0.37031671,0.061866499,2.3638754,-0.69055516,-0.23614402,0.14460911,2.5366731,-0.46918273,-0.18702523,0.17085063,2.6858404,0,2.4221749,2.4221749,3.5287933,3.5287933,-4.8384104,0,6.3194342,5.3968835,0,14,14,1,0,8.3199997,3.2925169,1.3333334,5.541719,2.1096282,0.82630974,0.89930511,0,0,1,0,4.1128998,-4.2821398,5.4437518,0,1,15,1,3,0,0,0,0,0.052608646,-0.052608646,1,0.33811319,0,15.808495,0,0,0,0,0,135.30211,0,0,0,0,0,0,1,0.89538461,0,0,0.10461538,0,151.11061,135.30211,0,0,15.808495,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,151.11061,0,0,0,151.11061,0,4,0,3,0,0,0,3.2577701,0,0,0,0,6.37115,18.868406,0,147.51663,0,0,5.4684,0,0,0,6.37115,6.37115,160.01389,0,0,0,0.67461002,4.9068904,2.3871365,7.1120486,151.11061,224.86841,0,0,0,0,151.11061,0,0,166.22299,219,19,72
Clc1cc(N)c(N)cc1,4-chloro-1 2-phenylenediamine,,4.9000001,95-83-0,19.607552,1,1,0,0,0,0,6,0,16,2,2,9,7,26.838741,1.6774213,0,0,6,1,0,7,0,2,0,0,0,2.4091668,-2.2626529,-0.55886412,0.56528115,2.1784179,-2.3986063,-0.25428337,0.85374546,2.3729129,-1.896739,-0.25665078,0.87121785,2.5413394,6.752449,0,0,6,16,0,9,1,0,0,10,0,6.8533711,5.5206447,3.2320509,3.8533711,4.1983771,2.8823309,1.7380339,2.4663265,0,0,0.90488911,5,0,-0.81078035,-0.36732256,0.024264805,1.9800577,-1.3351684,-0.10127471,0.32811555,2.1731098,-0.40522864,-0.11527687,0.33011767,2.3141282,2.4935269,5.0716753,0.36676311,1.1554288,1.1554288,-1.5363047,0,3.7276697,3.785826,0,14,14,1,0,7.1111112,2.7222223,1.704142,5.5382338,2.0450506,1.2358853,1.258441,2,4,1,0,1.189,-1.56093,3.766362,1,1,6,1,1,0,0,0,0,0.28079072,-0.28079072,0.29867306,0.35365877,47.425484,17.918848,0,0,0,0,0,0,65.066925,0,0,0,0,0,1,0.49893641,0,0,0.50106359,0,130.41125,65.066925,0,0,65.34433,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.41125,0,0,0,130.41125,0,3,0,1,0,0,1,1.5044,65.794373,0,0,0,0,0,3.5006065,52.929554,0,44.66214,4.0276799,0,0,0,3.5006065,5.513495,118.72393,0,39.148643,52.040001,0.7642045,4.1699252,2.0374763,6.0213828,130.41125,149.77858,0,0,0,35.484978,94.926277,0,35.484978,142.589,84,10,42
Clc1c(CC(=O)O)ccc(Cl)c1,2 4-dichlorophenyl acetic acid,,3.3599999,19719-28-9,24.044758,1,1,0,0,2,0,6,0,18,2,4,12,9,31.548876,1.7527152,0,0,8,2,0,6,0,0,2,0,0,2.376883,-2.2745676,-0.5935244,0.59712809,2.3427725,-2.3133094,-0.45924455,0.8856948,2.4041576,-2.0141184,-0.34574693,0.90301454,2.6069624,8.3572416,2,0.16666667,6,18,1,12,2,2,0.16666667,11,0,9.1378279,7.5624065,4.4391575,5.1378284,5.5922241,4.0067649,2.4451406,3.2828231,0,0,0.99399376,7,0,-0.72523779,-0.4288328,0.074352659,2.0813439,-0.88938111,-0.27463377,0.32663068,2.2258782,-0.45880321,-0.18596156,0.34287661,2.3803239,2.7538588,4.8829145,2.0278986,2.662693,2.792073,-2.9265466,0,4.463172,4.7244811,-0.99446934,4.7451873,14,1.0348544,3.0985332,10.083333,4.296875,3.1141868,9.6401873,4.0899897,2.9540143,3.2856889,2,1,1,0,2.8900001,-2.88433,4.8597775,0,1,6,1,1,2,0,0,0,0.5785175,-0.5785175,0.52869517,0.45154461,31.616989,9.0394926,15.808495,0,0,0,14.708499,18.017035,59.163895,13.566921,0,0,13.566921,0,0.83887571,0.59442598,0.077309571,0.16112429,0.40557402,0.083814725,147.21283,104.31477,13.566921,28.275419,71.173477,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,175.48825,0,0,0,175.48825,0,4,0,1,0,0,0.66666669,2.62047,0,7.7454643,23.862217,25.385227,3.185575,18.868406,7.0012131,52.929554,0,78.297287,4.78018,23.862217,0,25.385227,10.186788,0,71.797958,7.7454643,78.297287,37.299999,0.65002245,4.5849624,2.57271,6.8499055,175.48825,200.19441,0,0,0,0,133.6459,14.708499,27.133842,205.03999,202,14,56
Clc1cc(Cl)cc(S)c1,3 5-Dichlorothiophenol,,5.1100001,17231-94-6,20.487171,0,0,1,1,0,0,6,0,13,0,0,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,0,0,1,2.4033213,-2.1333642,-0.67894185,0.66990548,2.1233947,-1.905732,-0.33550924,1.007872,2.3750303,-1.7908348,-0.32925081,1.0203836,2.4832301,7.4928279,0,0,6,13,0,9,1,0,0,7,0,6.8533711,6.8414783,3.2320509,3.8533711,4.1815405,3.5367646,1.7320508,2.4494898,0,0,1.0330772,4,0,-0.71931565,-0.41236496,0.035770576,1.8623772,-0.51353836,-0.13240798,0.41752896,2.1234281,-0.39136899,-0.085293293,0.41907224,2.2197113,1.1589085,1.8292229,0.41466212,3.1726208,3.2716565,-3.3021126,0,3.7515984,4.1810265,-0.67063683,6.6911874,14,1.8846209,0.66209716,7.1111112,2.7222223,2,8.8597202,3.4912989,2.6363029,3.4368815,0,0,1,0,3.6900001,-3.8714399,4.3742728,0,1,6,1,1,0,0,0,0,0.21505955,-0.21505955,0.27445364,0.38222122,51.610085,9.0394926,0,0,0,0,0,0,90.548409,0,0,0,0,0,1,0.59887308,0,0,0.40112689,0,151.19798,90.548409,0,0,60.649578,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,151.19798,0,0,0,151.19798,0,3,1,1,0,0,0,3.2821,0,0,0,0,0,1.5507339,7.0012131,52.929554,46.107109,78.297287,4.3715,0,0,1.5507339,7.0012131,0,52.929554,0,124.4044,38.799999,0.7642045,4.1699252,1.9591479,6.0257225,151.19798,169.43359,0,0,0,0,119.81347,31.384512,0,179.06999,84,9,42
O=C(C)c1ccc(CC)cc1,4'-ethylacetophenone,,5.3600001,937-30-4,26.403517,1,1,0,0,1,0,6,0,23,0,1,11,9,27.803095,1.2088301,0,0,10,0,0,12,0,0,1,0,0,2.2813592,-2.4231541,-0.465471,0.47391137,2.3736477,-2.3193254,-0.31828251,0.53089315,2.483326,-2.1599131,-0.29620764,0.63375574,2.653995,14.076484,2,0.18181819,6,23,1,11,2,2,0.18181819,16,0,8.2675848,6.9247561,6.5165076,7.2675848,5.236382,3.8361516,3.6320274,4.6590319,0,0,0.70759177,7,0,-0.77484101,-0.33755714,0.010546143,2.2067502,-0.77819455,-0.20384519,0.097302571,2.3216321,-0.51283967,-0.16213821,0.12228156,2.4907761,1.6833932,3.1629207,3.1629207,2.9840763,2.9840763,-2.8374138,0,3.9672275,4.5773129,0,14,14,1,0,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,1,0,1,0,2.5320001,-2.68629,4.6840267,0,1,6,1,1,2,0,0,0,0.32186246,-0.32186246,0.53901285,0.90512609,79.042473,29.408449,0,8.458519,0,0,0,33.825527,0,0,0,0,13.566921,0,0.91742688,0.28844738,0.082573123,0.082573123,0.71155262,0,150.73497,47.392448,13.566921,13.566921,116.90944,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.3019,0,0,0,164.3019,0,4,1,1,0,0,0.72727275,2.45157,0,5.6876111,0,0,30.233366,18.868406,0,70.572739,0,66.652031,4.5824499,23.862217,0,0,6.37115,0,89.441139,5.6876111,66.652031,17.07,0.68403846,4.4594316,2.5410447,6.5738969,164.3019,192.35526,13.566921,0,0,0,142.27646,8.458519,13.566921,148.205,162,13,50
Fc1c(F)cc(N)c([N+](=O)[O-])c1,4 5-difluoro-2-nitroaniline,,3.8599999,78056-39-0,18.145172,1,1,0,0,0,0,6,0,16,1,1,12,9,34.490227,2.1556392,0,0,6,0,2,4,0,2,2,0,0,2.5932245,-2.1543844,-0.64531028,0.4947539,2.27227,-2.3287568,-0.29456869,0.84715551,2.3470051,-1.8985412,-0.39836976,0.72818494,2.5038803,7.3748279,1,0.083333336,6,16,1,12,1,1,0.083333336,9,0,9.3009653,5.7516899,3.1547005,3.7236147,5.5197444,2.9100952,1.6547005,2.2996597,0,0,1.0625813,6,0,-0.79114372,-0.43758017,-0.004757982,2.0631349,-1.3342408,-0.1403421,0.34032822,2.1499152,-0.49077135,-0.18112539,0.1767,2.2897513,4.3661518,5.5613704,1.7800107,1.4640718,1.4640718,-2.0140927,0,4.7755933,3.7925987,0,14,14,1,0,10.083333,3.8062284,2.25,6.7683101,2.4504819,1.4013306,1.3821352,4,2,1,0,1.545,-2.48595,3.6235483,1,1,6,1,1,1,0,0,0,1.0137985,-1.0137985,0.2990149,0.25475398,0,19.836529,22.508045,18.041691,0,0,6.6995511,0,17.742489,0,0,23.817272,33.931049,0,0.54797733,0.52947533,0.40503356,0.4520227,0.47052464,0.046989128,78.128754,75.490807,57.748318,64.447868,67.085815,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,142.57663,0,0,0,142.57663,0,3,1,1,0,0,0,1.4552,32.897186,7.0856161,18.242037,50.935009,0,0,0,35.286369,0,35.433723,3.74248,7.0856161,29.920227,69.17704,0,5.513495,68.183556,0,0,71.839996,0.65002245,4.5849624,2.3698092,6.881063,142.57663,160.0574,0,0,0,17.742489,90.903091,33.931049,17.742489,174.106,187,17,58
O=C(N(N1C(=O)OCC1)c1c(C)cccc1C)COC,oxadixyl,,3.1199999,77732-09-3,42.050274,1,0,0,1,3,0,6,0,38,0,3,20,12,61.059628,1.6068323,0,0,14,0,0,18,0,2,4,0,0,2.2049816,-2.4850581,-0.33067739,0.12655874,2.5764246,-2.643337,-0.18649527,0.26544452,2.4989741,-2.1998985,-0.066483423,0.36013347,2.8343482,28.065725,5,0.23809524,6,39,2,21,3,5,0.23809524,31,0,14.698306,11.880792,9.3533716,10.129392,9.5577497,6.3825893,3.5975704,4.5461121,0,0,0.82339209,8,0,-0.82838464,-0.35704011,-0.096552901,2.5686662,-1.0321325,-0.25340244,-0.037,2.5989552,-0.51343763,-0.14206681,0.024217583,2.8396833,5.7486424,7.7515831,7.7515831,2.2044773,2.2044773,-3.1608672,0,5.6379905,7.4836826,0,14,14,1,0,16.371881,7.3198571,3.6213019,12.377276,5.4457355,2.6625817,3.3701687,6,0,1,0,1.5599999,-2.3487201,7.4287996,0,1,11,1,2,4,0,0,0,1.561317,-1.561317,0.24587098,0.21874806,58.816898,6.6995511,0,78.016411,22.058474,12.949531,19.199511,51.842564,0,0,0,13.566921,16.070677,2.503756,0.69349867,0.29810676,0.11408798,0.30650133,0.70189321,0.19241336,195.37543,83.983917,32.141354,86.348869,197.74037,54.207516,0.5,1,0,0,0,0,1,0,0,0,1,0,281.7243,0,0,0,281.7243,0,4,0,2,0,0,0.30000001,1.65004,3.0017917,15.577212,45.861992,60.292095,6.37115,35.383869,0,52.929554,0,93.270996,7.3332,69.724205,3.0017917,3.0017917,6.37115,2.7567475,52.929554,72.867516,102.0359,59.080002,0.48464775,5.3923173,2.7686613,8.4069357,281.7243,315.96613,29.637598,0,0,0,217.4339,34.652798,29.637598,278.30798,735,31,100
O=C(O)COc1ccccc1,phenoxyacetic acid,,3.3399999,122-59-8,21.820345,1,1,0,0,3,0,6,0,19,2,5,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.0736187,-2.2608914,-0.64369935,0.63289946,2.3081126,-2.4032693,-0.53807992,0.75213814,2.3450372,-2.0044012,-0.4491488,0.8137235,2.5395129,11.619656,3,0.27272728,6,19,1,11,2,3,0.27272728,12,0,8.1044483,5.8575683,4.5938582,5.3973413,5.2876935,3.1847672,2.2642369,3.2247448,0,0,0.83265799,7,0,-0.76317751,-0.41057286,0.082157604,2.0228369,-0.94297302,-0.39226079,0.15449014,2.147949,-0.46866217,-0.21605732,0.19305076,2.2979896,3.0111499,6.1772165,3.1582313,1.0848068,1.2030482,-1.5041105,0,4.2060266,4.0607996,-0.99919468,3.906333,14,1.0065639,4.2472191,9.090909,4.7928996,3.7869823,6.5231295,3.3107662,2.5274951,1.9633234,3,1,1,0,1.367,-1.4311,4.0935459,0,1,6,1,1,3,0,0,0,0.72509331,-0.72509331,0.45735392,0.44097286,79.042473,8.458519,0,0,22.058474,0,14.708499,0,0,13.566921,0,0,13.566921,2.503756,0.65668786,0.19257002,0.10441907,0.34331214,0.80742997,0.23889308,101.06792,29.637598,16.070677,52.83765,124.26797,36.766975,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,4,0,1,0,0,0.63636363,1.15,10.999887,7.7454643,23.862217,46.311485,0,0,0,88.215919,0,5.2434282,3.9572799,23.862217,10.999887,25.385227,5.2434282,0,88.215919,28.671722,0,46.529999,0.68403846,4.4594316,2.6487896,6.559793,153.90556,173.04224,2.503756,0,0,0,109.55946,14.708499,29.637598,152.149,174,10,48
Clc1cc(S)ccc1,3-Chlorothiophenol,,5.0300002,2037-31-2,18.973965,1,1,0,0,0,0,6,0,13,0,0,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,0,0,1,2.3050578,-2.1471875,-0.66620284,0.68716103,2.109545,-1.9308945,-0.49595627,0.98112202,2.3488472,-1.8070105,-0.46079651,0.98779029,2.4688766,8.1660347,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7849355,3.309401,3.9831276,3.7876937,3.0591342,1.8213673,2.6329932,0,0,0.92730987,4,0,-0.73637408,-0.40466473,0.073394261,1.8515388,-0.53690773,-0.24615175,0.41217294,2.0870819,-0.40112871,-0.13412432,0.41225886,2.1981587,0.86894715,1.9216764,0.48450735,2.5574486,2.6223683,-2.6556365,0,3.5369601,3.7475812,-0.70234573,6.627161,14,1.8383412,0.72244596,6.125,2.52,1.8,6.5781727,2.7369907,1.9741603,2.2505498,0,0,1,0,3.0239999,-3.13715,3.9343021,0,1,6,1,1,0,0,0,0,0.13291389,-0.13291389,0.43775553,0.61865431,67.418579,4.5197463,0,0,0,0,0,0,60.966457,0,0,0,0,0,1,0.45872283,0,0,0.54127717,0,132.90479,60.966457,0,0,71.938324,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,132.90479,0,0,0,132.90479,0,3,1,1,0,0,1,2.6287,0,0,0,0,0,1.5507339,3.5006065,70.572739,46.107109,39.148643,3.8705001,0,0,1.5507339,3.5006065,0,70.572739,0,85.255753,38.799999,0.8112781,4,1.892153,5.6637831,132.90479,150.52681,0,0,0,0,101.52027,31.384512,0,144.625,61,7,36
O1CCOCC1,1 4-dioxane,,2.1199999,123-91-1,13.978344,1,1,0,0,2,0,0,0,14,0,2,6,4,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2,-2.5883143,-0.15970507,0.058260176,2.5547957,-2.6818323,0.026012713,0.123,2.4500775,-2.3515859,0.1057,0.10710025,2.7747483,12.577656,0,0,0,14,0,6,0,0,0,14,0,4.2426405,3.6449237,2.8284271,2.8284271,3,2.1547005,1,1,0,0,0.83872741,3,0,-0.80097163,-0.33677033,-0.10173982,2.007849,-0.88192695,-0.19431752,-0.037,1.9501584,-0.51410812,-0.10251064,-0.054299999,2.2071021,2.6909049,3.0552888,3.0552888,-0.26208508,-0.26208508,-0.004765707,0,0,2.177737,0,14,14,1,0,4.1666665,2.2222223,1.3333334,4.1666665,2.2222223,1.3333334,1.5432099,2,0,1,0,-0.226,-0.024660001,2.2725201,0,1,6,1,1,2,0,0,0,0.69685858,-0.69685858,0.25,0.5,0,0,0,88.233894,0,0,0,0,0,0,0,0,0,5.0075121,0.9462952,0.053704809,0.053704809,0.053704809,0.9462952,0,88.233894,5.0075121,5.0075121,5.0075121,88.233894,0,0,0,0,0,0,0,1,0,0,0,1,0,93.241409,0,0,0,93.241409,0,3,0,1,0,0,1,0.033199999,0,0,21.999775,83.705032,0,0,0,0,0,0,2.1638,21.999775,0,0,0,0,0,83.705032,0,18.459999,0.91829586,3.5849626,1.5219281,4.7821221,93.241409,95.432671,5.0075121,0,0,0,88.233894,0,5.0075121,88.105995,27,3,24
Oc1c(C)cc(C)cc1C,2 4 6-trimethylphenol,,3.8199999,527-60-6,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.5427721,-2.3710375,0.015257935,0.027833167,2.3267879,-2.2092915,0.123,0.1295003,2.5030553,-2.0795639,0.1057,0.22884445,2.6279883,13.118484,0,0,6,22,0,10,1,0,0,16,0,7.7236147,6.6019139,6.1547008,6.7236147,4.6090608,3.3783073,3.1547005,4.0317106,0,0,0.71391344,5,0,-0.76445007,-0.22777969,-0.13216683,2.2212489,-0.76208335,-0.1161482,-0.037,2.3899996,-0.4846575,-0.054299999,-0.017524838,2.504555,0.87821019,3.6165087,1.8277476,2.3020737,2.3015435,-2.0423982,0,3.251956,4.1967182,-0.00254202,9.5937157,14,1.0178849,0.001517392,8.1000004,2.9387755,1.75,6.2298064,2.1862013,1.2665572,1.3619611,1,1,1,0,2.562,-1.81779,4.2370505,0,1,6,1,1,0,0,0,0,0.22595674,-0.22595674,0.54378957,0.84361309,92.642426,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.31915528,0,0,0.68084472,0,148.49339,47.392448,0,0,101.10094,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,0,2.3174601,25.385227,0,0,0,9.5567245,0,0,35.286369,0,105.22147,4.2317801,0,25.385227,0,14.800153,0,35.286369,0,99.978043,20.23,0.72192812,4.321928,2.0634208,6.3502398,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,110,13,48
FCC(=O)O,Fluoroacetic acid,,3.51,144-49-0,7.6813788,1,1,0,0,2,0,0,0,8,2,4,5,2,15.245112,1.9056391,0,0,2,0,1,3,0,0,2,0,0,2.6693285,-2.0678518,-0.39795515,0.34213167,2.2606626,-2.2804511,-0.29302856,0.38716972,2.0693364,-1.8994792,-0.17485076,0.43986419,2.4189184,5.4406209,1,0.25,0,7,1,4,2,1,0.25,6,0,4.2844572,2.4405332,1.2071068,1.2844571,2.2700555,1.0485456,0.35355338,0.40824831,0,0,1.1487597,3,0,-0.69594026,-0.41857693,0.053186685,1.5298266,-0.91445565,-0.33178875,0.12471803,1.41421,-0.45538282,-0.17835969,0.13463634,1.6988223,2.4835184,5.2516513,2.1468999,-0.31110105,-0.23518378,0.15055108,0,0.95477289,1.4373279,-0.99971074,3.4613724,14,1.0026494,4.8577175,5,2.25,4,3.8458428,1.5875103,2.4518409,1.2210631,2,1,1,0,-0.090000004,0.089929998,1.4632192,0,1,0,1,0,1,0,0,0,0.62748808,-0.62748808,0.53692704,0.4119451,0,0,0,0,0,22.6208,14.708499,0,0,13.566921,0,11.908636,13.566921,0,0.17764312,0.51121604,0.33357292,0.82235688,0.48878396,0.48878396,13.566921,39.042477,25.475557,62.804855,37.3293,37.3293,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,76.37178,0,0,0,76.37178,0,2,0,0,0,0,0.2,0.0405,0,7.7454643,23.862217,50.189075,0,0,0,0,0,14.960114,1.3610801,23.862217,14.960114,25.385227,0,0,0,32.549313,0,37.299999,0.90438145,3,1.5219281,4.1971598,76.37178,65.303474,0,0,0,0,34.529434,14.708499,27.133842,78.042,18,2,16
[As](=O)(O)(O)c1cc([N+](=O)[O-])c(O)cc1,4-hydroxy-3-nitrobenzenearsonic acid,,2.4400001,121-19-7,24.782759,0,0,1,2,4,0,6,0,20,3,7,14,7,39.909237,1.9954618,0,0,6,0,0,6,0,1,6,0,0,2.6502705,-2.2354298,-0.7387501,0.76184976,2.4303315,-2.6962619,-1.0507096,0.6208846,2.3538065,-1.9853895,-0.56308848,0.91286677,2.6621053,18.973242,2,0.14285715,6,20,1,14,2,2,0.14285715,13,0,10.930721,8.5694399,3.2320509,3.8533711,6.3203859,6.7394352,1.7380339,2.4663265,0,0,1.2997766,6,0,-0.73792815,-0.45530272,0.17748509,2.2099309,-1.3910881,-0.47402331,0.029970545,2.1777291,-0.49092931,-0.248353,0.29073209,2.437624,6.925621,11.142374,2.4779158,0.19417019,0.14598414,-1.5578469,1.2889538,4.4493432,5.1096892,-2.7491741,-1.9740701,14,1.7618685,18.099396,12.071428,4.2448978,2.994329,11.168709,3.9023681,2.7392449,3.1131723,7,3,1,0,0.73299998,-1.26966,4.7812362,1,1,6,1,1,2,0,0,0,1.4048011,-1.4048011,0.34144226,0.1838278,31.616989,4.0280342,19.321493,8.458519,0,0,26.200365,0,0,0,13.566921,47.641205,33.931049,0,0.41670302,0.51492107,0.44149292,0.58329695,0.48507893,0.14180405,76.991959,95.139175,81.57225,107.77262,89.625404,26.200365,0.5,1,0,0,0,0,1,0,0,0,1,0,184.76457,0,0,0,184.76457,0,3,1,1,0,0,0.2857143,-2.2088001,98.116005,23.683472,0,50.935009,0,0,0,52.929554,0,8.0001755,4.4586802,31.640291,72.265686,50.935009,5.2434282,4.0523906,52.929554,0,16.597857,123.58,0.59167278,4.8073549,2.5235829,7.3327398,184.76457,197.71783,15.880402,0,0,0,70.124588,53.431862,61.208126,263.03699,289,20,70
SCCO,mercaptoethanol_2,,1.13,60-24-2,11.222758,1,1,0,0,1,0,0,0,10,1,2,4,2,15.709506,1.5709506,0,0,2,0,0,6,0,0,1,0,1,1.9747449,-2.3803227,-0.65560174,0.7194013,2.3574166,-2.4620254,-0.71317595,0.58034039,2.3273954,-2.1174953,-0.46169269,0.83727628,2.639668,8.839242,1,0.33333334,0,9,0,3,3,1,0.33333334,9,0,3.4142137,3.203068,1.4142135,1.4142135,1.9142135,1.7649111,0.5,0.5,0,0,0.99313867,3,0,-0.79662865,-0.39253914,0.16082624,1.6486009,-0.90210372,-0.4448601,-0.00037488,1.6723355,-0.50556904,-0.09266299,0.24689859,1.9248084,2.6477957,2.5673661,0.9880867,0.12458303,0.12538049,-0.25496945,0,0,1.9099225,-0.002482139,9.6040945,14,1.0175202,0.001481603,4,3,4,6.125,5.4687495,9.374999,8.3740225,1,1,1,0,0.046999998,-0.37645999,2.0532663,0,1,0,1,0,1,0,0,0,0.29871276,-0.29871276,0.65137494,0.73452944,0,0,17.784555,22.058474,0,0,0,0,31.384512,0,0,13.566921,0,0,0.8400023,0.53012228,0.15999772,0.15999772,0.46987775,0,71.227539,44.951431,13.566921,13.566921,39.843029,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,84.794464,0,0,0,84.794464,0,2,1,0,0,0,1,-0.091499999,25.385227,0,0,38.159824,0,0,0,0,46.107109,0,2.0939801,0,25.385227,0,0,0,0,38.159824,46.107109,59.029999,0.95443398,2.5849626,1.4591479,3.4464393,84.794464,72.58503,0,0,0,0,39.843029,31.384512,13.566921,78.135002,10,1,10
Clc1c([N+](=O)[O-])c(Cl)c(Cl)cc1Cl,2 3 5 6-tetrachloronitrobenzene,,4.5700002,117-18-0,22.650793,0,0,1,1,0,0,6,0,14,0,0,13,11,27.793194,1.9852282,0,0,6,4,0,1,0,1,2,0,0,2.7963035,-2.0611837,-0.64959675,0.61600202,2.247272,-1.9355119,-0.16733801,1.141752,2.4385586,-1.8020161,-0.17626244,1.103622,2.5070887,4.0292072,1,0.07692308,6,14,1,13,1,1,0.07692308,7,0,10.171208,8.8766346,3.0773504,3.5938582,5.9472647,4.4338923,1.5773503,2.1498299,0,0,1.2164252,5,0,-0.67545074,-0.41656029,0.006797342,1.990368,-0.80902576,-0.10757439,0.5610714,2.2215657,-0.49053019,-0.00532683,0.53345144,2.2852168,3.7943854,0.48228994,0.48228994,4.9829335,4.9829335,-4.9374628,0,5.0902395,5.0410886,0,14,14,1,0,11.076923,4.0221605,2.0833333,13.085627,4.8200426,2.5267131,4.8517909,3,0,1,0,4.2379999,-5.1122699,5.0353713,1,1,6,1,1,1,0,0,0,0.82859182,-0.82859182,0.37437072,0.31167647,15.808495,13.067527,9.0394926,0,0,0,6.6995511,0,118.32779,0,0,0,33.931049,0,0.79362118,0.77338254,0.17234914,0.2063788,0.22661747,0.034029655,156.2433,152.25883,33.931049,40.6306,44.615067,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,196.8739,0,0,0,196.8739,0,3,0,1,0,0,1,4.2083998,0,7.0856161,0,50.935009,0,0,14.002426,17.643185,0,159.35132,5.3136401,7.0856161,0,50.935009,14.002426,2.7567475,17.643185,0,156.59457,45.82,0.6193822,4.7004399,2.2528141,7.1424799,196.8739,213.64487,0,0,0,0,162.94286,33.931049,0,260.89099,222,21,64
Clc1c(C)cc(O)cc1C,p-chloro-m-xylenol,,4.29,88-04-0,23.063137,1,1,0,0,1,0,6,0,19,1,2,10,9,28.181297,1.4832262,0,0,8,1,0,9,0,0,1,0,0,2.5427721,-2.3197205,-0.031573169,0.11272462,2.2929292,-2.1559532,0.11156289,0.35945731,2.4788001,-2.0314155,0.1057,0.40337998,2.5972238,10.258863,0,0,6,19,0,10,1,0,0,13,0,7.7236147,6.7358074,5.1547008,5.7236147,4.6090608,3.4452541,2.6547005,3.4543605,0,0,0.84692299,5,0,-0.76422513,-0.25403222,-0.1131615,2.1196845,-0.76175249,-0.1161482,0.11229878,2.3169611,-0.4846575,-0.054299999,0.19826989,2.4172444,1.1795738,3.2224662,1.5246123,2.4970467,2.497097,-2.3650844,0,3.4598866,4.1748772,-0.000710464,10.148149,14,1.005878,0.000423704,8.1000004,2.9387755,1.75,7.2831273,2.6080396,1.5364743,1.8994684,1,1,1,0,2.8559999,-2.07816,4.2849317,0,1,6,1,1,0,0,0,0,0.29192951,-0.29192951,0.44638872,0.65075499,94.953636,0,8.458519,0,0,0,0,4.4170794,29.581947,0,13.566921,0,0,0,1,0.31505197,0,0,0.68494803,0,150.9781,47.565948,0,0,103.41216,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,150.9781,0,0,0,150.9781,0,3,0,1,0,0,0,2.6624401,25.385227,0,0,0,6.37115,0,3.5006065,35.286369,0,111.04411,4.2590799,0,25.385227,0,15.115185,0,35.286369,0,105.80067,20.23,0.72192812,4.321928,2.0634208,6.3502398,150.9781,174.20711,0,0,0,0,137.41118,0,13.566921,156.612,110,13,48
C1CCCCC1,Cyclohexane,,3.3099999,110-82-7,18.561516,1,1,0,0,0,0,0,0,18,0,0,6,6,16.529325,0.91829586,0,0,6,0,0,12,0,0,0,0,0,2,-2.76859,-0.22319753,0.2650395,2.696121,-2.5924313,-0.11953773,0.36851043,2.8717132,-2.5133388,-0.12845843,0.3602463,2.9527752,13.118484,0,0,0,18,0,6,0,0,0,18,0,4.2426405,4.2426405,4.2426405,4.2426405,3,3,3,3,0,0,0.6482805,3,0,-0.79948467,-0.22674184,-0.040144987,2.2932022,-0.61544013,-0.11727784,0.060697339,2.4513817,-0.52932274,-0.11943489,0.05009155,2.5121527,0,0.4075875,0.4075875,2.8281024,2.8281024,-2.8784759,0,0,2.7263141,0,14,14,1,0,4.1666665,2.2222223,1.3333334,4.1666665,2.2222223,1.3333334,1.5432099,0,0,1,0,3.6154001,-2.8306999,2.8077815,0,1,6,1,1,2,0,0,0,0,0,0,0,94.850967,0,0,0,0,0,0,94.850967,0,0,0,0,0,0,1,0,0,0,1,0,94.850967,0,0,0,94.850967,0,0,0,0,0,0,0,1,0,0,0,1,0,94.850967,0,0,0,94.850967,0,3,0,1,0,0,0,2.3406,0,0,0,0,0,0,0,0,113.21043,0,2.7702,0,0,0,0,0,113.21043,0,0,0,0.91829586,3.5849626,1.5219281,4.7821221,94.850967,111.16484,0,0,0,0,94.850967,0,0,84.161995,27,3,24
Clc1c(N)c(Cl)cc(Cl)c1,2 4 6-Trichloroaniline,,4.4299998,634-93-5,20.867172,0,0,1,1,0,0,6,0,14,1,1,10,9,25.038307,1.7884505,0,0,6,3,0,4,0,1,0,0,0,2.5427721,-2.1827204,-0.63357812,0.63348317,2.1631989,-2.3131034,-0.29947215,0.97737956,2.3983943,-1.828333,-0.29684496,0.98139614,2.5188663,4.9728279,0,0,6,14,0,10,1,0,0,8,0,7.7236147,7.1337309,3.1547005,3.7236147,4.6090608,3.6442158,1.6547005,2.2996597,0,0,1.0826681,5,0,-0.80075228,-0.39293039,0.031848636,1.9180695,-1.3341588,-0.10924751,0.44620994,2.1725042,-0.40411544,-0.07908655,0.41944519,2.269176,1.9522574,2.8849225,0.43757802,3.1373088,3.1373088,-3.173173,0,3.9060242,4.2870941,0,14,14,1,0,8.1000004,2.9387755,1.75,9.2396278,3.404613,2.0530882,3.1457357,1,2,1,0,3.0799999,-3.30863,4.3885794,1,1,6,1,1,0,0,0,0,0.34301627,-0.34301627,0.26562735,0.28755382,31.616989,20.258791,0,0,0,0,0,0,106.48833,0,0,0,0,0,1,0.67242718,0,0,0.32757282,0,158.36411,106.48833,0,0,51.875778,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,158.36411,0,0,0,158.36411,0,3,0,1,0,0,0,3.2290001,32.897186,0,0,0,0,0,10.50182,35.286369,0,120.20268,4.5884399,0,0,0,10.50182,2.7567475,68.183556,0,117.44593,26.02,0.72192812,4.321928,2.0634208,6.3502398,158.36411,177.73868,0,0,0,17.742489,140.62163,0,17.742489,196.46399,110,13,48
O=C(O)CCCCCC1CCCCC1,6-cyclohexylhexanoic,,4.4000001,4354-56-7,37.393448,0,0,1,2,2,0,0,0,36,2,4,14,11,42.990253,1.1941737,0,0,12,0,0,22,0,0,2,0,0,1.8739983,-2.8289027,-0.52882963,0.49275485,2.7599661,-2.6782303,-0.4648248,0.48816845,2.912663,-2.5728014,-0.34832007,0.62171251,3.0172131,25.008554,6,0.42857143,0,36,1,14,6,6,0.42857143,35,0,10.225768,9.0038795,8.1484184,8.2257681,6.7876935,6.0060291,5.5782981,5.6329932,0,0,0.74476486,10,0,-0.80154192,-0.38661993,0.065861717,2.6657395,-0.87253755,-0.2693406,0.074030563,2.7997236,-0.53339404,-0.21758988,0.1748893,2.8827877,2.2712555,5.163693,2.3562799,3.9404247,4.0200529,-4.0283184,0,0.95450449,5.7711535,-0.9902876,4.9915662,14,1.0561982,2.7628357,12.071428,7.3125,6.1875,11.273842,6.7910275,5.7215743,5.4686408,2,1,1,0,3.796,-4.3304501,5.8553886,0,1,6,1,1,8,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,144.48499,15.808495,0,0,0,0,14.708499,79.042473,0,13.566921,0,0,13.566921,0,0.86011672,0.1342357,0.067117848,0.13988326,0.86576432,0.072765425,173.86041,27.133842,13.566921,28.275419,175.00198,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,202.13583,0,0,0,202.13583,0,5,0,1,0,0,0,3.6018,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,188.68405,0,5.7295799,23.862217,0,29.796022,0,0,188.68405,7.7454643,0,37.299999,0.59167278,4.8073549,3.1663671,7.2364488,202.13583,236.49074,0,0,0,0,160.29349,14.708499,27.133842,198.306,388,13,60
Fc1cc(N)ccc1,fluoroaniline_3,,3.6199999,372-19-0,16.217758,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,0,1,6,0,1,0,0,0,2.3050578,-2.20186,-0.64260578,0.6373412,2.1458626,-2.3266807,-0.46465975,0.82069027,2.2927773,-1.8673644,-0.46270987,0.80796224,2.4724917,7.102242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,4.2647157,3.309401,3.9831276,3.7876937,2.2990246,1.8213673,2.6329932,0,0,0.82660556,4,0,-0.8114627,-0.4125635,0.050776184,1.9058274,-1.3342409,-0.23310927,0.24806412,2.054595,-0.4063217,-0.20339692,0.18185987,2.2026796,1.3741868,4.0242572,1.2359864,1.228004,1.228004,-1.3072077,0,3.4458601,3.0515954,0,14,14,1,0,6.125,2.52,1.8,3.920979,1.4925125,0.99427557,0.73151374,1,2,1,0,1.424,-1.40074,3.0772784,1,1,6,1,1,0,0,0,0,0.304461,-0.304461,0.46373653,0.67048591,63.233978,6.6995511,9.0208454,0,0,0,0,0,0,17.742489,0,11.908636,0,0,0.89034963,0.27301678,0.10965039,0.10965039,0.72698319,0,96.696861,29.651125,11.908636,11.908636,78.954376,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,108.6055,0,0,0,108.6055,0,3,0,1,0,0,1,1.4079,32.897186,0,9.1210184,0,0,0,0,70.572739,0,17.716862,3.0812399,0,14.960114,9.1210184,0,2.7567475,103.46992,0,0,26.02,0.8112781,4,1.892153,5.6637831,108.6055,127.11141,0,0,0,17.742489,90.863014,0,17.742489,111.119,61,7,36
BrCCC#N,3-Bromopropionitril,,2.3,2417-90-5,12.097172,1,1,0,0,1,0,0,0,9,0,1,5,3,15.774438,1.7527152,0,1,3,0,0,4,0,1,0,0,0,2.2644565,-2.2856805,-0.21087173,0.16508448,2.3398602,-2.26739,-0.057798021,0.51720554,2.3966854,-2.0532663,-0.00811999,0.63002419,2.6003983,6.3228278,1,0.25,0,8,0,4,3,2,0.5,7,1,4.1213202,4.325388,1.9142135,2.1213202,2.4142137,2.4658904,0.85355341,1,0,0,1.2332318,4,0,-0.70684183,-0.29224601,-0.04520965,1.6150148,-0.75587547,-0.14311442,0.22723354,1.7355833,-0.48668846,-0.095777482,0.33022615,1.8974178,2.1530328,2.3816941,2.3816941,1.2796727,1.2796727,-1.2382039,0,1.0982995,2.2727196,0,14,14,1,0,5,4,4,6.1224575,5.2004337,5.6830645,6.367887,1,0,1,0,0.62599999,-0.94335997,2.5282741,1,1,0,1,0,2,0,0,0,0.27544817,-0.27544817,0.42695358,0.71096754,0,36.151669,15.808495,0,0,0,0,0,43.624847,0,17.742489,0,0,0,1,0.54150438,0,0,0.45849562,0,113.3275,61.36734,0,0,51.960163,0,0.5,1,0,0,0,0,1,0,0,0,1,0,113.3275,0,0,0,113.3275,0,2,1,0,0,0,1,1.294984,0,0,0,66.39904,0,0,0,0,18.868406,45.954094,2.4024,0,31.059357,0,16.601746,0,18.868406,18.737934,45.954094,23.790001,0.90438145,3,1.8464394,4.1464396,113.3275,105.36868,17.742489,0,0,0,75.285507,20.299505,17.742489,133.976,20,2,14
Clc1c(Cl)ccc(C=O)c1,3 4-Dichlorobenzaldehyde,,4.6799998,6287-38-3,20.149172,1,1,0,0,1,0,6,0,14,0,1,10,8,23.651484,1.6893917,0,0,7,2,0,4,0,0,1,0,0,2.3826747,-2.1323738,-0.63161099,0.63505077,2.1584163,-2.0232129,-0.3431755,0.96102661,2.3415344,-1.8070848,-0.33272403,0.97524291,2.4912629,6.1708279,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,6.4854364,3.809401,4.5604777,4.736382,3.3963046,2.0267091,2.8745749,0,0,0.97935456,6,0,-0.71437669,-0.39662647,0.039569285,1.9248121,-0.77290481,-0.16983564,0.3817766,2.11378,-0.38651976,-0.14539534,0.41386789,2.2528775,2.160521,2.0546091,2.0546091,3.2489848,3.2489848,-3.1337311,0,4.4136539,4.0833492,0,14,14,1,0,8.1000004,3.4082839,1.9911112,7.6687832,3.2053838,1.8623857,2.4581394,1,0,1,0,3.052,-2.85957,4.2525563,0,1,6,1,1,1,0,0,0,0.44587246,-0.44587246,0.52521497,0.63503438,49.634022,9.0394926,0,0,22.058474,0,0,0,59.163895,0,0,0,13.566921,0,0.76785648,0.47393122,0.088405274,0.23214352,0.52606881,0.14373824,117.83741,72.730812,13.566921,35.625397,80.731987,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,153.4628,0,0,0,153.4628,0,3,1,1,0,0,0,2.8059001,0,0,20.14522,0,27.047791,0,7.0012131,52.929554,0,78.297287,4.1849499,23.862217,0,0,10.186788,0,52.929554,0,98.442505,17.07,0.72192812,4.321928,2.2783151,6.3199601,153.4628,174.58641,13.566921,0,0,0,117.83741,22.058474,13.566921,175.01399,117,12,46
Sc1ccc([N+](=O)[O-])cc1,4-nitrothiophenol,,5.6599998,1849-36-1,19.497965,1,1,0,0,0,0,6,0,15,0,0,10,7,29.483944,1.9655962,0,0,6,0,0,5,0,1,2,0,1,2.3101141,-2.1317542,-0.701976,0.76261312,2.2052186,-2.0036604,-0.61240083,0.85724473,2.3616526,-1.8598452,-0.52900755,0.94362968,2.4797614,9.0020351,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,5.914752,3.309401,3.9831276,4.6983771,3.0809429,1.8213673,2.6329932,0,0,0.94739848,6,0,-0.72355092,-0.43834302,0.12928167,1.9804492,-0.80911112,-0.30603722,0.21814016,2.1369658,-0.49113742,-0.15813854,0.28253698,2.256947,3.4929051,3.683527,1.9782462,2.0552332,1.8489606,-2.3836699,0,4.5180368,3.9969797,-0.94207942,5.7887454,14,1.247582,1.6982838,8.1000004,3.4082839,2.2857144,6.5870485,2.7006607,1.7728717,1.7789384,3,0,1,0,2.3299999,-3.19309,4.0166388,1,1,6,1,1,1,0,0,0,0.56730348,-0.56730348,0.50778365,0.45530769,35.80159,35.645023,0,0,0,6.6995511,0,0,31.384512,0,0,0,33.931049,0,0.71678442,0.45528212,0.23651639,0.28321561,0.54471785,0.046699222,102.83112,65.315559,33.931049,40.6306,78.146164,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,143.46173,0,0,0,143.46173,0,3,1,1,0,0,1,1.8835,0,7.0856161,0,50.935009,0,1.5507339,0,70.572739,46.107109,2.7567475,4.0349398,7.0856161,0,52.485741,0,2.7567475,70.572739,0,46.107109,84.620003,0.72192812,4.321928,2.3442218,6.3056221,143.46173,158.47292,0,0,0,0,78.146164,65.315559,0,155.177,120,11,46
Clc1ccc(CC(=O)C)cc1,4-chlorophenyl-acetone,,4.46,5586-88-9,24.823137,1,1,0,0,1,0,6,0,20,0,1,11,9,29.379911,1.4689956,0,0,9,1,0,9,0,0,1,0,0,2.2054572,-2.3455107,-0.6132592,0.5199883,2.3861387,-2.3620842,-0.43791118,0.67161655,2.4134173,-2.0848758,-0.33445263,0.80303895,2.6546347,11.216863,2,0.18181819,6,20,1,11,3,2,0.18181819,13,0,8.2675848,7.0586495,5.5165076,6.2675848,5.1815405,3.7995448,3.0284741,4.0268402,0,0,0.82782757,7,0,-0.74480748,-0.38091272,0.025379369,2.1320441,-0.84079516,-0.20659599,0.10936978,2.2485585,-0.46838164,-0.16640829,0.23741278,2.4201303,1.899484,3.1204975,3.1204975,2.7595677,2.7595677,-2.7308304,0,3.9787204,4.5290966,0,14,14,1,0,9.090909,4.1326532,3.2653062,7.538136,3.3559635,2.6024599,2.2997916,1,0,1,0,2.4389999,-2.4929099,4.7240252,0,1,6,1,1,2,0,0,0,0.39864343,-0.39864343,0.38996327,0.74174911,31.616989,49.736691,0,8.458519,0,0,0,33.825527,29.581947,0,0,0,13.566921,0,0.918657,0.46151429,0.081342995,0.081342995,0.53848571,0,153.21968,76.974396,13.566921,13.566921,89.812202,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,166.78659,0,0,0,166.78659,0,4,1,1,0,0,1,2.4714701,0,5.6876111,23.862217,0,3.185575,18.868406,3.5006065,70.572739,0,72.474655,4.5837002,23.862217,0,0,6.6861815,0,89.441139,5.6876111,72.474655,17.07,0.68403846,4.4594316,2.5872664,6.5690522,166.78659,192.73457,13.566921,0,0,0,144.76115,8.458519,13.566921,168.623,166,11,50
Clc1ccc([N+](=O)[O-])cc1,4-Chloronitrobenzene,,3.8299999,100-00-5,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.3101141,-2.1013751,-0.60203868,0.65936297,2.2010074,-1.991564,-0.43733087,0.83142531,2.3474009,-1.8458022,-0.41258562,0.86692184,2.456687,6.0488281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,5.7070045,3.309401,3.9831276,4.6983771,2.9770691,1.8213673,2.6329932,0,0,0.97833025,6,0,-0.69738764,-0.40046841,0.065739997,1.9552151,-0.80909842,-0.21807425,0.26785186,2.112762,-0.49103999,-0.16640767,0.31086391,2.2195392,3.187216,2.3899112,2.3899112,2.5172529,2.5172529,-2.6348166,0,4.4849114,3.7459338,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.4872184,2.6544197,1.7396255,1.72198,3,0,1,0,2.4330001,-2.9094,3.7758367,1,1,6,1,1,1,0,0,0,0.59883451,-0.59883451,0.48108217,0.43133393,31.616989,40.164768,0,0,0,6.6995511,0,0,29.581947,0,0,0,33.931049,0,0.71385753,0.44729257,0.23896062,0.28614247,0.55270743,0.04718183,101.36371,63.512997,33.931049,40.6306,78.481308,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,141.99431,0,0,0,141.99431,0,3,1,1,0,0,1,2.2481999,0,7.0856161,0,50.935009,0,0,3.5006065,70.572739,0,41.905392,3.8106401,7.0856161,0,50.935009,3.5006065,2.7567475,70.572739,0,39.148643,45.82,0.72192812,4.321928,2.3442218,6.3056221,141.99431,156.92451,0,0,0,0,108.06326,33.931049,0,157.556,120,11,46
BrC(Br)(Br)CO,2 2 2-Tribromoethanol,,3.9000001,75-80-9,15.472379,1,1,0,0,1,0,0,0,9,1,2,6,4,17.01955,1.8910611,0,3,2,0,0,3,0,0,1,0,0,3.1684899,-2.3077736,-0.28410646,0.29944536,2.3805835,-2.3970275,-0.18583131,0.84560001,2.4313638,-2.0374014,-0.11859979,0.89270002,2.7215278,7.149621,0,0,0,8,0,5,3,1,0.2,8,0,5.2071066,7.5462036,1.2071068,1.2071068,2.5606601,3.6157227,0.35355338,0.35355338,0,0,1.8907896,3,0,-0.78282732,-0.28673705,0.006801326,1.6215192,-0.8949638,-0.18255225,0.68559998,1.8282437,-0.49547556,-0.093926072,0.73269999,2.0342984,2.1135848,2.3786688,1.0260592,2.7980735,2.7980812,-2.3425331,0,0,3.0586774,-2.30E-05,11.639117,14,1.0002682,1.37E-05,6,1.6326531,5.3333335,17.960459,6.0163388,23.828239,18.009367,1,1,1,0,1.72208,-2.7805099,3.4084246,1,1,0,1,0,0,0,0,0,0.38640618,-0.38640618,0.55342716,0.5631091,0,0,0,0,22.058474,0,0,0,130.87454,0,0,13.566921,0,0,0.78603357,0.86751664,0.081483036,0.21396641,0.13248338,0.13248338,130.87454,144.44147,13.566921,35.625397,22.058474,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,166.49994,0,0,0,166.49994,0,2,1,0,0,0,1,1.8171999,25.385227,0,0,20.926258,0,0,0,0,0,137.86227,3.65978,0,25.385227,0,0,0,0,20.926258,137.86227,20.23,0.85240519,3.321928,1.5058231,4.7979026,166.49994,147.94507,0,0,0,0,152.93301,0,13.566921,282.75699,28,3,24
BrCCO,2-Bromoethano,,1.6900001,540-51-2,10.705965,1,1,0,0,1,0,0,0,9,1,2,4,3,14.919684,1.6577427,0,1,2,0,0,5,0,0,1,0,0,1.9747449,-2.3427572,-0.27745673,0.29742825,2.340009,-2.4413054,-0.20344467,0.5670985,2.2961125,-2.096348,-0.13186562,0.69689137,2.6051643,6.7560349,1,0.33333334,0,8,0,3,3,1,0.33333334,8,0,3.4142137,3.8253882,1.4142135,1.4142135,1.9142135,2.204958,0.5,0.5,0,0,1.4265194,3,0,-0.79492617,-0.2819787,0.005132041,1.5964917,-0.90123224,-0.20535196,0.092102528,1.6424966,-0.50501615,-0.12857951,0.29501039,1.8730841,1.6387602,2.5124383,1.3370197,0.92302471,0.92302614,-0.61824143,0,0,1.8586915,-4.58E-06,12.338844,14,1.0000609,2.73E-06,4,3,4,7.585433,7.2991118,13.746187,13.841731,1,1,1,0,0.35600001,-0.48153001,2.0685737,1,1,0,1,0,1,0,0,0,0.29736832,-0.29736832,0.65335983,0.73793876,0,0,15.852162,22.058474,0,0,0,0,43.624847,0,0,13.566921,0,0,0.85734409,0.60137039,0.14265591,0.14265591,0.39862964,0,81.535484,57.191769,13.566921,13.566921,37.910637,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,95.102409,0,0,0,95.102409,0,2,1,0,0,0,1,0.37360001,25.385227,0,0,39.664192,0,0,0,0,0,45.954094,2.08798,0,25.385227,0,0,0,0,39.664192,45.954094,20.23,0.95443398,2.5849626,1.4591479,3.4464393,95.102409,84.068253,0,0,0,0,81.535484,0,13.566921,124.965,10,1,10
O=[N+]([O-])c1cc([N+](=O)[O-])ccc1,1 3-Dinitrobenzene,,4.3299999,99-65-0,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.4419808,-2.0883729,-0.56768858,0.65288174,2.2755198,-2.0349731,-0.47662768,0.74219555,2.3661799,-1.8854861,-0.44347602,0.78984362,2.471307,6.8848281,2,0.16666667,6,16,2,12,0,2,0.16666667,8,0,9.1378279,5.8368216,3.309401,3.9831276,5.6090608,2.9988775,1.8213673,2.6329932,0,0,0.99518037,6,0,-0.68752474,-0.41832727,0.078948908,2.0710635,-0.81282771,-0.23888841,0.15391922,2.1662474,-0.49550107,-0.19761939,0.17827418,2.2808137,5.7092276,3.558471,3.558471,1.9259195,1.9259195,-2.4706404,0,5.4353623,3.9912202,0,14,14,1,0,10.083333,4.296875,2.7777777,6.6615434,2.7178416,1.6972353,1.5087517,6,0,1,0,1.813,-2.9653399,3.7676835,1,1,6,1,1,2,0,0,0,1.0331819,-1.0331819,0.28474748,0.25,15.808495,39.673058,0,15.808495,0,13.399102,0,0,0,0,0,0,67.862099,0,0.46731868,0.44484788,0.44484788,0.53268135,0.55515212,0.087833449,71.290047,67.862099,67.862099,81.2612,84.689148,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,152.55124,0,0,0,152.55124,0,3,1,1,0,0,1,1.503,0,14.171232,0,101.87002,0,0,0,70.572739,0,5.513495,3.97508,14.171232,0,101.87002,0,5.513495,70.572739,0,0,91.639999,0.65002245,4.5849624,2.4735358,6.8644905,152.55124,164.87062,0,0,0,0,84.689148,67.862099,0,168.108,197,15,56
BrCCCCCCCCO,8-Bromo-1-octanol,,4.5599999,50816-19-8,29.267481,1,0,0,1,1,0,0,0,27,1,2,10,9,34.895096,1.2924109,0,1,8,0,0,17,0,0,1,0,0,2.6476049,-2.6896176,-0.26314715,0.28484339,2.6314123,-2.5597289,-0.12909997,0.56906825,2.7813194,-2.4396179,-0.12180346,0.67982596,2.8849802,19.874519,7,0.77777779,0,26,0,9,9,7,0.77777779,26,0,7.6568542,8.0680285,5.6568542,5.6568542,4.9142137,5.204958,3.5,3.5,0,0,0.98339367,9,0,-0.80283475,-0.27336916,-0.023193752,2.3561954,-0.87370825,-0.12176733,0.079073407,2.4878187,-0.53120053,-0.11981345,0.2429214,2.5808241,1.6834835,3.0303519,1.9332322,2.9215426,2.9215426,-2.168395,0,0,4.5850058,0,14,14,1,0,10,9,9.1428576,12.727278,11.777784,12.237185,14.989913,1,1,1,0,3.0079999,-2.3190501,4.877594,1,1,0,1,0,7,0,0,0,0.30120847,-0.30120847,0.60457605,0.73180544,94.850967,15.852162,0,22.058474,0,0,0,0,43.624847,0,0,13.566921,0,0,0.9285776,0.30108321,0.071422376,0.071422376,0.69891679,0,176.38646,57.191769,13.566921,13.566921,132.76161,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,189.95337,0,0,0,189.95337,0,5,1,0,0,0,1,2.7142,25.385227,0,0,39.664192,0,0,0,0,113.21043,45.954094,4.85818,0,25.385227,0,0,0,113.21043,39.664192,45.954094,20.23,0.68007702,4.1699252,2.9572949,6.2278051,189.95337,195.23309,0,0,0,0,176.38646,0,13.566921,209.127,165,7,34
ClC(Cl)C(Cl)Cl,1 1 2 2-Tetrachloroethane,,4.1599998,79-34-5,13.573586,1,1,0,0,0,0,0,0,8,0,0,6,4,12,1.5,0,0,2,4,0,2,0,0,0,0,0,2.9934971,-2.2348058,-0.10175978,0.01105273,2.3770125,-2.290555,0.29445869,0.68949997,2.4017718,-1.9839084,0.26097062,0.58530003,2.6406534,3.8664141,1,0.2,0,7,0,5,3,1,0.2,7,0,5.1547008,5.6902742,1.1547005,1.1547005,2.6427345,2.9519479,0.33333334,0.33333334,0,0,1.3742032,3,0,-0.64782149,-0.26175979,-0.1463688,1.5767562,-0.82589507,0.10021715,0.52950001,1.7753901,-0.44199145,0.097464822,0.4253,1.8989403,1.2132436,1.2819049,1.2819049,2.9153423,2.9153423,-2.4236944,0,0,2.6971045,0,14,14,1,0,6,2.2222223,3,14.570714,6.4280481,10.223921,15.610209,0,0,1,0,2.49472,-2.41312,2.9282894,1,1,0,1,0,1,0,0,0,0.3775236,-0.3775236,0.5,0.25,0,0,0,13.661906,0,0,0,0,118.32779,0,0,0,0,0,1,0.8964926,0,0,0.10350737,0,131.9897,118.32779,0,0,13.661906,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,131.9897,0,0,0,131.9897,0,2,1,0,0,0,1,2.5938001,0,0,10.081718,0,0,0,0,0,0,156.59457,3.0987999,0,0,0,10.081718,0,0,0,156.59457,0,0.85240519,3.321928,1.5655962,4.7883415,131.9897,120.67647,0,0,0,0,118.32779,13.661906,0,167.84999,29,4,22
O=C(NN)c1ccccc1,benzhydrazide,,3.3199999,613-94-5,20.656343,1,1,0,0,2,0,6,0,18,2,4,10,6,29.407166,1.6337314,0,0,7,0,0,8,0,2,1,0,0,2.2869501,-2.2630229,-0.60604608,0.66438341,2.2058647,-2.6703718,-0.55290622,0.73149049,2.2675309,-1.9291698,-0.45731214,0.79665112,2.5259638,8.3836555,1,0.1,6,18,1,10,1,2,0.2,11,0,7.3973413,5.3723497,3.8867514,4.6902347,4.842535,2.9034829,2.1606836,3.1498299,0,0,0.8095842,6,0,-0.8642906,-0.41725147,0.099237345,2.0138535,-1.4448875,-0.32310089,0.16735557,2.0822003,-0.47260523,-0.2226133,0.19094478,2.3101816,3.2891521,7.6394491,1.7264147,0.3298586,0.3298586,-1.0806404,0,4.3522863,3.9297202,0,14,14,1,0,8.1000004,4,2.2857144,5.2554688,2.4521484,1.336655,1.2887189,3,3,1,0,0.435,-1.61693,3.9202747,1,1,6,1,1,1,0,0,0,0.38294449,-0.38294449,0.76453048,0.68947864,100.52343,2.2085397,0,0,0,12.949531,0,0,0,9.4210396,0,0,13.566921,0,0.80877942,0.16577522,0.097836405,0.19122057,0.83422476,0.093384162,112.15301,22.987961,13.566921,26.516451,115.6815,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,138.66946,0,0,0,138.66946,0,3,1,1,0,0,0.80000001,0.29010001,50.662895,5.2587838,0,0,27.047791,0,0,88.215919,0,0,3.8095601,23.862217,0,17.888229,3.185575,32.774666,88.215919,5.2587838,0,55.119999,0.72192812,4.321928,2.3375406,6.3134742,138.66946,158.21703,13.566921,0,0,9.4210396,81.251015,12.949531,44.468914,136.15399,121,11,44
Brc1ccc(C(=O)O)cc1,4-Bromobenzoic acid,,4.8299999,586-76-5,20.307964,1,1,0,0,2,0,6,0,15,2,4,10,7,25.342234,1.6894822,0,1,7,0,0,5,0,0,2,0,0,2.3101141,-2.1509876,-0.64127403,0.68428087,2.1707673,-2.099659,-0.52625126,0.85550714,2.3081541,-1.8343349,-0.43600044,0.91189945,2.4923286,7.714035,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,6.6288238,3.809401,4.5604777,4.6983771,3.4810786,2.0713673,2.9663265,0,0,1.114836,6,0,-0.7249009,-0.42146474,0.11090741,1.9487858,-0.85408938,-0.3060202,0.27377051,2.0944426,-0.40195996,-0.22359177,0.33257776,2.2675221,2.5936279,4.729063,1.9057927,1.9084095,2.1957641,-2.361737,0,4.3384423,4.0440893,-0.99515921,4.6870222,14,1.0311077,3.1779637,8.1000004,3.4082839,2.2857144,7.3404922,3.0515344,2.0262625,2.2399764,2,1,1,0,2.381,-2.44467,4.1793952,0,1,6,1,1,1,0,0,0,0.44989783,-0.44989783,0.72071022,0.57037646,65.486183,2.2085397,0,0,0,0,14.708499,43.624847,0,13.566921,0,0,13.566921,0,0.81538868,0.46198618,0.088578947,0.18461129,0.53801382,0.096032351,124.8865,70.75869,13.566921,28.275419,82.403229,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,153.16191,0,0,0,153.16191,0,3,0,1,0,0,0.69999999,2.1473,0,7.7454643,0,25.385227,27.047791,3.0551045,0,70.572739,0,45.954094,4.1101298,23.862217,0,28.440331,3.185575,0,70.572739,7.7454643,45.954094,37.299999,0.72192812,4.321928,2.3442218,6.3056221,153.16191,175.79178,0,0,0,0,111.31957,14.708499,27.133842,201.019,120,11,46
O=C(OC)C(N(C(=O)COC)c1c(C)cccc1C)C,metalaxyl,,2.95,57837-19-1,44.710651,1,0,0,1,3,0,6,0,41,0,3,20,13,60.817608,1.4833562,0,0,15,0,0,21,0,1,4,0,0,2.9633145,-2.5310352,-0.22267398,0.061567754,2.5536699,-2.6684916,-0.089395843,0.12733354,2.5189664,-2.2542479,0.06476745,0.19860911,2.8228414,30.685347,6,0.30000001,6,41,2,20,3,7,0.34999999,33,0,15.284093,12.596715,10.516508,11.292529,9.4339581,6.3865523,3.9635956,4.9567957,1,1,0.78626341,8,0,-0.80339766,-0.3535811,-0.09843225,2.5999966,-1.0058541,-0.25914714,-0.037,2.638773,-0.50328022,-0.12674306,-0.035332419,2.8696828,5.4285431,8.1318111,8.1318111,2.6830733,2.6830733,-3.2306108,0,5.2389832,7.7223926,0,14,14,1,0,18.049999,8.4444447,4.4963264,14.045177,6.477385,3.412905,4.5488009,5,0,1,0,2.0090001,-2.67994,7.7784452,0,1,6,1,1,5,0,0,0,1.479152,-1.479152,0.19794652,0.23092884,88.225349,6.6995511,0,78.016411,22.058474,27.65803,0,51.842564,0,0,0,0,29.637598,2.503756,0.73305047,0.27388287,0.10481729,0.2669495,0.72611713,0.16213222,224.78387,83.983917,32.141354,81.857857,222.65782,49.716503,0.5,1,0,0,0,0,1,0,0,0,1,0,306.64172,0,0,0,306.64172,0,4,0,1,0,0,0.25,1.84434,3.1243138,13.004248,73.706177,20.926258,6.37115,70.767738,0,52.929554,0,102.73479,7.6756001,69.724205,0,3.1243138,10.353119,2.7567475,52.929554,33.930508,170.74577,55.84,0.4689956,5.321928,2.827554,8.4055576,306.64172,328.34796,29.637598,0,0,0,246.84235,30.161787,29.637598,279.336,754,32,94
BrCCCCCCC#N,7-Bromoheptanonitrile,,4.71,20965-27-9,24.471516,1,0,0,1,1,0,0,0,21,0,1,9,7,29.567631,1.4079825,0,1,7,0,0,12,0,1,0,0,0,2.6038775,-2.6407003,-0.21001419,0.1639118,2.597357,-2.5013208,-0.056450136,0.51608789,2.7454545,-2.3943043,-0.008011039,0.62627435,2.8498163,15.068484,5,0.625,0,20,0,8,7,6,0.75,19,1,6.9497476,7.1538153,4.7426405,4.9497476,4.4142137,4.4658904,2.8535533,3,0,0,0.99169499,8,0,-0.79221857,-0.27923036,-0.048011959,2.2097075,-0.75506771,-0.12307547,0.20576212,2.3510494,-0.52975345,-0.095571153,0.2591615,2.441752,2.2159986,2.9164398,2.9164398,2.4642141,2.4642141,-2.2007451,0,1.0982976,4.0902619,0,14,14,1,0,9,8,8,10.008526,9.024579,9.1483927,10.03586,1,0,1,0,2.3940001,-2.06389,4.4083838,1,1,0,1,0,6,0,0,0,0.27664539,-0.27664539,0.38101929,0.70799267,63.233978,36.151669,15.808495,0,0,0,0,0,43.624847,0,17.742489,0,0,0,1,0.34756923,0,0,0.65243077,0,176.56148,61.36734,0,0,115.19415,0,0.5,1,0,0,0,0,1,0,0,0,1,0,176.56148,0,0,0,176.56148,0,4,1,0,0,0,1,2.8553841,0,0,0,66.39904,0,0,0,0,94.342026,45.954094,4.2491999,0,31.059357,0,16.601746,0,94.342026,18.737934,45.954094,23.790001,0.71696228,4,2.7942088,5.9168892,176.56148,179.47858,17.742489,0,0,0,138.51949,20.299505,17.742489,190.084,120,6,30
Fc1ccc(C(=O)CC)cc1,4'-fluoropropiophenone,,4.02,456-03-1,23.200136,1,1,0,0,1,0,6,0,20,0,1,11,9,29.379911,1.4689956,0,0,9,0,1,9,0,0,1,0,0,2.3070953,-2.3777363,-0.61663216,0.63979632,2.4035146,-2.3157587,-0.47263947,0.75919127,2.4815133,-2.1417232,-0.45655638,0.79809141,2.6585169,11.999863,2,0.18181819,6,20,1,11,2,2,0.18181819,13,0,8.2675848,6.3027205,5.5165076,6.2675848,5.236382,3.5251338,3.1320274,4.0816817,0,0,0.79532731,7,0,-0.74369991,-0.4098478,0.056183446,2.1272604,-0.77819872,-0.23822142,0.17977601,2.2218847,-0.5091508,-0.20394786,0.18093725,2.3970737,2.0705354,3.5789304,3.5789304,2.3096485,2.3096485,-2.325202,0,4.1159701,4.183064,0,14,14,1,0,9.090909,4.1326532,2.5,6.3992066,2.7938972,1.6294783,1.6253386,1,0,1,0,2.3870001,-2.1939001,4.3000655,0,1,6,1,1,2,0,0,0,0.4955107,-0.4955107,0.34921277,0.58795679,94.850967,15.808495,9.0208454,8.458519,0,0,0,0,0,0,0,11.908636,13.566921,0,0.83415902,0.16584095,0.16584095,0.16584095,0.83415902,0,128.13882,25.475557,25.475557,25.475557,128.13882,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.61438,0,0,0,153.61438,0,4,1,1,0,0,0.63636363,2.4184,0,5.6876111,9.1210184,0,27.047791,0,0,70.572739,18.868406,48.286129,4.10215,23.862217,14.960114,9.1210184,3.185575,0,89.441139,5.6876111,33.326015,17.07,0.68403846,4.4594316,2.5117786,6.5841622,153.61438,179.92088,13.566921,0,0,0,131.58894,8.458519,13.566921,152.168,160,13,50
Sc1c(C)cccc1C,2 6-Dimethylthiophenol,,4.6399999,118-72-9,23.64793,1,1,0,0,0,0,6,0,19,0,0,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,0,0,1,2.4796133,-2.3368053,-0.42171627,0.49172598,2.284636,-2.1714389,-0.37850219,0.56269234,2.4625399,-2.0388091,-0.25165746,0.65078819,2.6041555,13.21207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,6.5736914,5.2320509,5.8533711,4.2152143,3.4148374,2.7440169,3.6378639,0,0,0.7597689,4,0,-0.7564466,-0.32139155,0.022149913,2.1121917,-0.60650319,-0.22432151,0.1029493,2.2934468,-0.4846575,-0.093990751,0.14073819,2.4252579,0.58498627,2.3185875,0.84531111,2.4806128,2.4362578,-2.4805455,0,3.3187642,4.2224298,-0.74943507,6.5241861,14,1.7558533,0.82511413,7.1111112,2.7222223,1.4693878,6.4160252,2.4209919,1.2887043,1.7259051,0,0,1,0,2.987,-2.7237999,4.3505836,0,1,6,1,1,0,0,0,0,0.090868622,-0.090868622,0.34726748,0.5652774,63.001499,0,0,0,0,0,0,51.842564,31.384512,0,0,0,0,0,1,0.56915742,0,0,0.43084261,0,146.22858,83.227074,0,0,63.001499,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,146.22858,0,0,0,146.22858,0,3,1,1,0,0,0,2.59214,0,0,0,0,6.37115,1.5507339,0,52.929554,46.107109,66.652031,4.3168998,0,0,1.5507339,6.37115,0,52.929554,0,112.75914,38.799999,0.7642045,4.1699252,1.9031855,6.0367746,146.22858,168.67497,0,0,0,0,114.84406,31.384512,0,138.23399,82,11,42
O=C(O)c1ccc(C(=O)C)cc1,4-acetylbenzoic acid,,3.22,586-89-0,23.580343,1,1,0,0,3,0,6,0,20,2,5,12,7,29.15435,1.4577174,0,0,9,0,0,8,0,0,3,0,0,2.3313606,-2.2330084,-0.62525958,0.66887289,2.2802613,-2.2086346,-0.52152252,0.72591275,2.3298147,-1.9565008,-0.46216121,0.81672716,2.571039,10.661656,2,0.16666667,6,20,2,12,1,2,0.16666667,12,0,9.1378279,6.5731111,5.309401,6.1378284,5.6090608,3.4532223,2.8213673,3.8770101,0,0,0.83034712,7,0,-0.72385484,-0.45748872,0.10248441,2.1136162,-0.85419893,-0.34025609,0.18484706,2.1889489,-0.46799198,-0.2297646,0.23598717,2.400732,3.9332623,6.356246,3.5022616,1.2561316,1.52205,-1.9816343,0,5.1192389,4.4679723,-0.99686021,4.4982696,14,1.0214585,3.4360504,10.083333,4.296875,2.7777777,6.8251495,2.7922201,1.7475294,1.58811,3,1,1,0,1.436,-1.66655,4.4476428,0,1,6,1,1,2,0,0,0,0.69222504,-0.69222504,0.46841061,0.42085463,65.44252,31.616989,0,8.458519,0,0,14.708499,0,0,13.566921,0,0,27.133842,0,0.73999226,0.25291398,0.16860932,0.26000774,0.74708599,0.091398418,119.08495,40.700764,27.133842,41.842342,120.22652,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,160.92729,0,0,0,160.92729,0,4,1,1,0,0,0,1.5874,0,13.433075,0,25.385227,54.095581,0,0,70.572739,0,33.326015,4.34058,47.724434,0,25.385227,6.37115,0,70.572739,13.433075,33.326015,54.369999,0.65002245,4.5849624,2.6133058,6.8320513,160.92729,187.98885,13.566921,0,0,0,97.059509,23.167019,40.700764,164.15999,206,15,56
O(C)c1nc(NC(C)(C)C)nc(NCC)n1,terbumeton,,3.4000001,33693-04-8,36.571068,1,0,0,1,3,0,6,0,35,2,5,16,7,53.985363,1.5424389,0,0,10,0,0,19,0,5,1,0,0,2.5153475,-2.6463788,-0.12703255,0.055600803,2.5914607,-2.6620264,-0.18868993,0.123,2.6213343,-2.3813403,0.1057,0.16199519,2.8574901,27.966932,4,0.25,6,35,0,16,2,5,0.3125,29,0,12.181798,10.456996,7.7071066,7.9391575,7.4420013,5.2646732,2.2071068,2.2071068,0,0,0.79916286,8,0,-0.80775392,-0.35355437,-0.10702976,2.4037163,-0.98515707,-0.3755534,-0.037,2.4474785,-0.51841992,-0.083097585,-0.054299999,2.6534948,8.6742792,8.110939,4.4723864,0.067252703,0.067252703,-1.6887984,0,3.8271861,6.3879952,0,14,14,1,0,14.0625,6.0743804,5.2644629,10.916496,4.6288638,3.956064,3.158186,6,2,1,0,0.37599999,-3.2075601,6.1809578,0,1,6,1,1,5,0,0,0,1.1493613,-1.1493613,0.23887157,0.25834852,117.6338,20.299505,0,35.658428,31.363148,17.440542,0,0,0,0,28.41288,0,2.503756,0,0.79745358,0.1220496,0.009884078,0.2025464,0.87795037,0.19266233,202.00461,30.916637,2.503756,51.307446,222.39543,48.803692,0.375,0.60000002,0,0,0,0,1,0,0,0,1,0,253.31206,0,0,0,253.31206,0,5,0,1,0,0,0.8125,1.5224,10.999887,86.37809,0,18.439579,0,35.383869,0,0,0,141.48802,6.39184,0,61.356476,0,4.3857732,39.819687,0,18.439579,168.68793,71.959999,0.54356444,5,2.8560424,7.7105212,253.31206,257.94992,17.047728,0,0,11.365152,173.59174,51.307446,28.41288,225.29599,452,19,76
Oc1cc(CC)ccc1,3-ethylphenol,,4.2399998,620-17-7,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.2859735,-2.4199965,-0.57930171,0.64278579,2.367816,-2.3104985,-0.47885692,0.7301898,2.4927433,-2.1590588,-0.4448081,0.78326589,2.6410496,10.93207,1,0.11111111,6,19,0,9,2,1,0.11111111,13,0,6.6902347,5.4637213,5.0165076,5.6902347,4.3256984,3.1056342,2.8820274,3.7483482,0,0,0.72174352,5,0,-0.77325839,-0.35942295,0.071161501,2.1061373,-0.7618674,-0.24323489,0.14652292,2.2686942,-0.51293826,-0.19897167,0.17612749,2.386224,0.8688364,3.3091786,1.515242,2.366514,2.3663688,-1.9095167,0,3.251967,3.7423339,-0.002657266,9.5744095,14,1.0185831,0.001586277,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,1,1,1,0,2.408,-2.0120699,3.8190002,0,1,6,1,1,1,0,0,0,0.21423748,-0.21423748,0.60948741,0.88670212,92.642426,0,8.458519,0,0,0,0,18.017035,0,0,13.566921,0,0,0,1,0.23803729,0,0,0.76196271,0,132.68491,31.583956,0,0,101.10094,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0,1.9545701,25.385227,0,0,0,3.185575,18.868406,0,70.572739,0,38.569443,3.7484801,0,25.385227,0,8.4290028,0,89.441139,0,33.326015,20.23,0.7642045,4.1699252,2.1498685,6.0047355,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,88,9,40
FC(F)(F)c1cnc(Oc2ccc(OC(C(=O)OCCCC)C)cc2)cc1,Fluazifopbutyl;Fusilade,,4.8299999,69806-50-4,52.75486,0,0,2,3,3,0,12,0,47,0,3,27,20,81.161606,1.7268426,0,0,19,0,3,20,0,1,4,0,0,1.6175575,-2.5735576,-0.5552038,0.57909685,2.5514426,-2.5653262,-0.47404975,0.63494802,2.6392949,-2.3381393,-0.40327662,0.74917656,2.7817895,33.499142,8,0.2857143,12,48,1,28,4,10,0.35714287,35,0,19.863596,14.954223,11.740123,13.03517,12.791043,8.4376087,5.8438582,7.2642035,1,1,0.87778759,18,0,-0.78567964,-0.37378266,0.017955482,2.4425123,-0.93333286,-0.29352781,0.16404228,2.5504222,-0.52898133,-0.19973308,0.15529843,2.6879709,6.6484857,7.9558344,7.9558344,4.7478614,4.7478623,-5.2639041,0,7.6374826,9.4729862,2.77E-06,14,12.557194,1.0000383,1.65E-06,23.280613,11.253463,8.0995131,18.194662,8.7060471,6.2188387,5.8667994,5,0,1,1,4.9584999,-5.1072202,9.5840759,0,1,12,1,2,8,1,0,0,1.8907878,-1.8907878,0.22214141,0.17074148,185.28485,10.667059,28.758026,35.008007,8.458519,14.708499,9.0455017,0,0,0,35.725906,5.6825762,18.574432,2.503756,0.83360487,0.17630827,0.075506411,0.16639513,0.82369173,0.090888724,295.44385,62.486671,26.760765,58.973286,291.93048,32.212521,0.5,1,0,0,0,0,1,0,0,0,1,0,354.41714,0,0,0,354.41714,0,9,0,2,0,0,0.74074072,5.3147998,21.999775,24.530994,41.330753,20.926258,3.185575,0,7.7595162,123.07346,37.736813,126.83382,9.1829004,34.862103,83.665642,7.7595162,24.955681,0,160.81027,28.671722,66.652031,57.650002,0.39086518,5.8073549,3.9235232,9.1541262,354.41714,413.77435,21.753254,0,0,0,299.99835,32.665543,21.753254,383.366,2356,37,132
Clc1c(Cl)ccc(NC(=O)N(C)C)c1,diuron,,3.6300001,330-54-1,29.86993,0,0,1,1,1,0,6,0,24,1,2,14,10,44.290493,1.8454373,0,0,9,2,0,10,0,2,1,0,0,2.347157,-2.4679551,-0.58818877,0.57827425,2.372102,-2.594326,-0.21504366,0.80121166,2.3918123,-2.1674027,-0.22249332,0.85737514,2.6731753,15.37007,2,0.14285715,6,24,1,14,2,3,0.21428572,17,0,10.715178,9.3552999,5.7320509,6.4307213,6.5029078,4.6940856,1.7380339,2.4663265,0,0,0.93314469,8,0,-0.84230947,-0.3999747,0.010690744,2.1638072,-1.0109186,-0.21328841,0.27631834,2.2888417,-0.49894574,-0.12731726,0.27067789,2.4702706,3.4462831,6.023921,3.6149771,2.8232994,2.8232994,-3.227401,0,4.9777493,5.7317238,0,14,14,1,0,12.071428,5.1855955,3.5918367,10.741385,4.5697246,3.1418352,3.5060837,3,1,1,0,2.257,-2.7907801,5.8077283,0,1,6,1,1,1,0,0,0,0.89684957,-0.89684957,0.38620007,0.33100209,47.425484,15.739044,67.79892,0,0,0,17.440542,0,59.163895,0,5.6825762,13.566921,0,0,0.86329329,0.34571156,0.059814289,0.13670674,0.65428847,0.076892443,195.80992,78.413391,13.566921,31.007463,148.40399,17.440542,0.5,1,0,0,0,0,1,0,0,0,1,0,226.81738,0,0,0,226.81738,0,4,0,1,0,0,0.2857143,3.0869,0,25.965021,0,0,0,65.794373,7.0012131,52.929554,0,104.91625,5.91677,23.862217,3.1243138,0,7.0012131,20.767498,52.929554,4.8299561,144.09166,32.34,0.59167278,4.8073549,2.813458,7.2928128,226.81738,238.99615,13.566921,0,0,5.6825762,190.12735,17.440542,19.249496,233.09799,321,18,66
O=[N+]([O-])c1cc2c([nH]cc2)cc1,5-nitroindole,,6.2600002,6146-52-7,21.884758,1,1,0,0,0,0,9,0,18,1,1,12,9,31.548876,1.7527152,0,0,8,0,0,6,0,2,2,0,0,1.9518368,-2.0939226,-0.64363647,0.76964492,2.2308383,-1.9879522,-0.55523252,0.85039002,2.379921,-1.8236215,-0.50465292,0.93979543,2.5290406,8.4752417,1,0.07692308,10,19,1,13,0,1,0.07692308,8,0,8.552042,6.1504617,4.3867512,5.2675848,5.7708569,3.4874725,2.3600423,3.3745749,0,0,0.86972964,6,0,-0.86339617,-0.43118575,0.14507209,2.167038,-0.80913609,-0.2770603,0.22353742,2.3147931,-0.49113414,-0.21695709,0.27488688,2.4612777,2.971278,4.825798,2.282773,1.8871158,1.8871158,-2.4272993,0,5.8087583,4.4201031,0,14,14,1,0,8.5917158,3.3950617,1.7013233,5.5219593,2.0825729,1.005574,0.9583236,4,1,1,0,2.082,-2.4650099,4.3397388,1,1,10,1,2,1,0,0,0,0.76042658,-0.76042658,0.37891036,0.33967462,33.825527,62.644081,0,0,0,6.6995511,0,0,0,0,0,5.6825762,33.931049,0,0.67563891,0.27743977,0.27743977,0.32436106,0.72256023,0.046921279,96.469612,39.613625,39.613625,46.313175,103.16916,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,142.78279,0,0,0,142.78279,0,3,1,2,0,0,1,2.0761001,0,7.0856161,16.78553,50.935009,0,0,0,92.504196,0,2.7567475,4.4953098,7.0856161,0,67.720535,0,7.4738488,87.787094,0,0,61.610001,0.68129086,4.7004399,2.4308066,6.8576727,142.78279,179.48105,0,0,0,5.6825762,103.16916,33.931049,5.6825762,162.14799,188,15,62
C(=C)c1ccncc1,4-vinylpyridine,,4.04,100-43-6,18.087551,1,1,0,0,1,0,6,0,15,0,1,8,7,19.30039,1.2866926,0,0,7,0,0,7,0,1,0,0,0,2.199559,-2.1551547,-0.69681025,0.76573879,2.1042585,-2.0013094,-0.59587896,0.86404687,2.2746646,-1.8195953,-0.54594374,0.92534775,2.4451017,8.9724493,1,0.125,6,15,1,8,0,1,0.125,8,0,5.8199911,4.5410719,4.0938582,5.112884,3.9318516,2.4573381,1.9409404,2.9318516,0,0,0.69027025,5,0,-0.75068742,-0.39323887,0.1165234,1.8959335,-0.72432202,-0.27515173,0.19871916,2.0462933,-0.40235135,-0.21929906,0.23689888,2.209626,2.0915134,2.2358148,2.2358148,1.6908638,1.7111536,-1.7419307,0,3.96,3.3650196,0.046266794,14,8.3141575,1.2060767,0.028241102,6.125,3.1111112,1.8,3.789392,1.7691591,0.94889086,0.83800465,1,0,1,0,1.8498,-1.22343,3.4641557,0,1,6,1,1,1,0,0,0,0.24231824,-0.24231824,0.40807402,1,79.042473,40.59901,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95465696,0.045343056,0.045343056,0.045343056,0.95465696,0,119.64149,5.6825762,5.6825762,5.6825762,119.64149,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.32406,0,0,0,125.32406,0,3,0,1,0,0,0.125,1.7246,0,16.78553,0,0,3.185575,0,0,69.71508,17.643185,32.100792,3.4328001,0,16.78553,0,3.185575,0,69.71508,17.643185,32.100792,12.89,0.8112781,4,2.0596514,5.6422834,125.32406,142.09508,5.6825762,0,0,0,119.64149,0,5.6825762,105.14,64,7,34
O=[N+]([O-])c1c(O)c(C)cc([N+](=O)[O-])c1,4 6-dinitro-o-cresol,,4.5300002,534-52-1,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.6951237,-2.2412415,-0.39413607,0.42674467,2.3523717,-2.1296716,-0.26443756,0.41387776,2.4822376,-2.0084627,-0.15176894,0.62093765,2.5680203,9.0712423,2,0.14285715,6,20,2,14,1,2,0.14285715,12,0,10.878315,7.1293344,4.1547008,4.7236147,6.430428,3.5558176,2.1547005,2.8770101,0,0,1.0084387,6,0,-0.7384159,-0.41830409,0.054134864,2.2206385,-0.81299859,-0.19718592,0.036011115,2.3359647,-0.4952409,-0.13589866,0.23495579,2.4308274,6.381186,5.4242725,3.037106,1.8938674,1.7830602,-2.4994605,0,5.6409154,4.6533027,-0.97983217,5.3135076,14,1.1037258,2.3272283,12.071428,4.6799998,2.75,8.5202646,3.2049928,1.8399546,1.9505275,7,1,1,0,1.836,-2.76386,4.3550324,1,1,6,1,1,2,0,0,0,1.2168837,-1.2168837,0.26190642,0.21225989,31.616989,23.864563,0,24.267014,0,6.6995511,6.6995511,0,0,0,13.566921,0,67.862099,0,0.53452432,0.46643695,0.3887237,0.46547568,0.53356302,0.076751955,93.315483,81.429016,67.862099,81.2612,93.147667,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,174.57669,0,0,0,174.57669,0,4,1,1,0,0,0,1.51702,25.385227,14.171232,0,101.87002,3.185575,0,0,35.286369,0,44.082939,4.6152601,14.171232,25.385227,101.87002,8.4290028,5.513495,35.286369,0,33.326015,111.87,0.59167278,4.8073549,2.4958985,7.3422608,174.57669,190.47861,0,0,0,0,93.147667,67.862099,13.566921,198.134,286,21,68
OC(CCC(O)C)C,2 5-hexanediol,,2.6900001,2935-44-6,21.499102,1,1,0,0,2,0,0,0,22,2,4,8,6,27.294752,1.2406706,0,0,6,0,0,14,0,0,2,0,0,2.9278193,-2.649992,-0.48025814,0.59131253,2.6252491,-2.6326272,-0.52391493,0.47986832,2.6680779,-2.4171817,-0.39486814,0.66205263,2.8545506,15.304898,3,0.42857143,0,21,0,7,5,3,0.42857143,21,0,6.5689139,5.4633412,4.5689139,4.5689139,3.6258976,2.9875948,2.4711971,2.4711971,2,2,0.78055644,5,0,-0.80609214,-0.32717416,0.094584718,2.2518504,-0.88022745,-0.31348613,-0.00908488,2.2939632,-0.52984959,-0.20554975,0.1535688,2.4527557,2.6827512,4.2248015,2.0702028,0.50990945,0.50990945,-0.36884978,0,0,3.2563384,0,14,14,1,0,8,3.9375,7.1999998,8,3.9375,7.1999998,3.9375,2,2,1,0,0.70999998,-0.24342,3.2801952,0,1,0,1,0,3,0,0,0,0.4462961,-0.4462961,0.34098396,0.5,90.433891,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0.79823858,0.20176145,0.20176145,0.20176145,0.79823858,0,107.35093,27.133842,27.133842,27.133842,107.35093,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,0,0,0,0,0,0.52819997,50.770454,0,12.937299,0,0,0,0,0,37.736813,66.652031,3.2595601,0,50.770454,0,12.937299,0,37.736813,0,66.652031,40.459999,0.75787848,3.8073549,2.2623148,5.6119804,134.48477,133.32027,0,0,0,0,107.35093,0,27.133842,118.17599,74,5,30
Clc1ccc(N)cc1,4-Chloroaniline,,4.0900002,106-47-8,17.840757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.2646422,-2.2104795,-0.61183769,0.65238082,2.1332836,-2.3240738,-0.43730956,0.84399366,2.3340938,-1.8568128,-0.41289493,0.86714721,2.4859781,6.319242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.0206447,3.309401,3.9831276,3.7876937,2.6769891,1.8213673,2.6329932,0,0,0.8685075,5,0,-0.81276596,-0.37719342,0.061107501,1.8956436,-1.3342489,-0.2060571,0.28745154,2.0963948,-0.40626591,-0.16641596,0.30293822,2.2244127,1.3489729,3.114677,0.73509586,1.8522346,1.8522346,-1.8654102,0,3.5094683,3.424597,0,14,14,1,0,6.125,2.52,1.8,4.9640274,1.9722414,1.3659465,1.2237825,1,2,1,0,1.826,-1.84005,3.5084054,1,1,6,1,1,0,0,0,0,0.182641,-0.182641,0.38374186,0.549698,63.233978,11.219297,0,0,0,0,0,0,29.581947,17.742489,0,0,0,0,1,0.38861328,0,0,0.61138672,0,121.77771,47.324436,0,0,74.453278,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.77771,0,0,0,121.77771,0,3,0,1,0,0,1,1.9222,32.897186,0,0,0,0,0,3.5006065,70.572739,0,41.905392,3.5864401,0,0,0,3.5006065,2.7567475,103.46992,0,39.148643,26.02,0.8112781,4,1.9905418,5.649457,121.77771,139.92509,0,0,0,17.742489,104.03522,0,17.742489,127.574,62,7,36
SCc1ccccc1,benzyl mercaptan,,5.0999999,100-53-8,20.554344,1,1,0,0,0,0,6,0,16,0,0,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,0,0,1,2.1889248,-2.2975917,-0.64926285,0.69741595,2.2482071,-2.0858514,-0.53807992,0.80591482,2.4818668,-1.9663608,-0.49666369,0.85431087,2.5984743,11.025656,1,0.125,6,16,0,8,2,1,0.125,10,0,5.8199911,5.4354987,4.0938582,4.8199911,3.9318516,3.2129202,2.2642369,3.2247448,0,0,0.77352607,5,0,-0.75860131,-0.38983706,0.079335235,1.9838727,-0.55926615,-0.26386139,0.16445385,2.1817689,-0.43670362,-0.18007876,0.19305076,2.3093412,1.3343534,1.8411082,1.4241943,2.0809221,2.0815907,-2.1368008,0,3.0649536,3.7339649,-0.001968507,9.7050076,14,1.014333,0.001174711,6.125,3.1111112,1.8,5.4472318,2.7144153,1.5443084,1.8482562,0,0,1,0,2.529,-2.3469,3.9271383,0,1,6,1,1,1,0,0,0,0.094868697,-0.094868697,1,0.81165725,0,17.784555,0,0,0,0,0,81.251015,31.384512,0,0,0,0,0,1,0.86363637,0,0,0.13636364,0,130.42007,112.63552,0,0,17.784555,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.42007,0,0,0,130.42007,0,3,1,1,0,0,1,2.3828001,0,0,0,0,3.185575,0,0,88.215919,46.107109,17.233564,3.9338,0,0,0,3.185575,0,105.44949,0,46.107109,38.799999,0.8112781,4,2.0596514,5.6422834,130.42007,150.14749,0,0,0,0,99.035568,31.384512,0,124.207,64,7,34
C(CC)CC,n-Pentane,,2.71,109-66-0,16.801516,1,1,0,0,0,0,0,0,17,0,0,5,5,14.857677,0.87398106,0,0,5,0,0,12,0,0,0,0,0,2.1906097,-2.6202269,0.022977512,0.026429275,2.5468833,-2.4443996,0.123,0.123,2.7220116,-2.3703456,0.1057,0.1057,2.7983375,13.118484,2,0.5,0,16,0,4,4,2,0.5,16,0,4.1213202,4.1213202,4.1213202,4.1213202,2.4142137,2.4142137,2.4142137,2.4142137,0,0,0.59677988,4,0,-0.80133414,-0.1370225,-0.13357073,2.0663414,-0.6154412,-0.037,-0.037,2.2233558,-0.53157902,-0.054299999,-0.054299999,2.2787788,0,0.31326729,0.31326729,2.862222,2.862222,-2.5514369,0,0,2.4417584,0,14,14,1,0,5,4,4,5,4,4,4,0,0,1,0,3.4965,-2.41752,2.5332947,0,1,0,1,0,2,0,0,0,0,0,0,0,106.24239,0,0,0,0,0,0,106.24239,0,0,0,0,0,0,1,0,0,0,1,0,106.24239,0,0,0,106.24239,0,0.5,1,0,0,0,0,1,0,0,0,1,0,106.24239,0,0,0,106.24239,0,2,0,0,0,0,0,2.1965001,0,0,0,0,0,0,0,0,56.605217,66.652031,2.5199001,0,0,0,0,0,56.605217,0,66.652031,0,0.90438145,3,1.8464394,4.1464396,106.24239,100.63174,0,0,0,0,106.24239,0,0,72.151001,20,2,14
Clc1ccc(NC(=O)N(C)C)cc1,monuron,,3.47,150-68-5,28.356724,1,1,0,0,1,0,6,0,24,1,2,13,9,41.456028,1.7273345,0,0,9,1,0,11,0,2,1,0,0,2.2418609,-2.4683104,-0.57139957,0.59709883,2.3714993,-2.5943892,-0.33597007,0.77427447,2.3651321,-2.1674955,-0.32518858,0.8221125,2.6720839,16.043278,2,0.15384616,6,24,1,13,2,3,0.23076923,17,0,9.8449354,8.2987566,5.809401,6.5604777,6.0922241,4.2104721,1.8213673,2.6329932,0,0,0.85222197,8,0,-0.84232575,-0.38660863,0.039680444,2.1584289,-1.0109332,-0.23112677,0.20074263,2.2623725,-0.49896654,-0.1427045,0.21574543,2.458252,3.1943839,6.3193011,3.9035747,2.1111839,2.1111839,-2.5341008,0,4.7747583,5.2998424,0,14,14,1,0,11.076923,5.0242214,3.7037036,8.6737194,3.8460979,2.781014,2.5661519,3,1,1,0,1.63,-2.0564899,5.3449116,0,1,6,1,1,1,0,0,0,0.81644237,-0.81644237,0.42423454,0.36360079,63.233978,11.219297,67.79892,0,0,0,17.440542,0,29.581947,0,5.6825762,13.566921,0,0,0.85130042,0.2341764,0.065061621,0.1486996,0.7658236,0.083637983,177.51672,48.831444,13.566921,31.007463,159.69273,17.440542,0.5,1,0,0,0,0,1,0,0,0,1,0,208.52419,0,0,0,208.52419,0,4,0,1,0,0,0.84615386,2.4335001,0,25.965021,0,0,0,65.794373,3.5006065,70.572739,0,65.767609,5.4157701,23.862217,3.1243138,0,3.5006065,20.767498,70.572739,4.8299561,104.94302,32.34,0.6193822,4.7004399,2.7945561,7.0638723,208.52419,220.08937,13.566921,0,0,5.6825762,171.83415,17.440542,19.249496,198.653,268,15,60
Clc1c(N)ccc(-c2cc(Cl)c(N)cc2)c1,3 3-dichlorobenzidine,,6.6199999,91-94-1,34.347931,0,0,1,1,0,0,12,0,26,2,2,16,14,41.972603,1.6143309,0,0,12,2,0,10,0,2,0,0,0,1.902185,-2.2725093,-0.66149342,0.68771732,2.2249103,-2.3247426,-0.43800527,0.90816885,2.4509726,-1.9134145,-0.41635245,0.94339877,2.5870738,10.45207,1,0.05882353,12,27,0,17,1,1,0.05882353,15,0,11.706742,9.8865891,6.4641018,7.7067423,7.5753875,5.4373116,3.7260678,5.2659864,0,0,0.89404738,9,0,-0.80710125,-0.39943501,0.062492546,2.26739,-1.3344991,-0.18833345,0.32229593,2.4842844,-0.40625349,-0.15502603,0.33134204,2.608382,2.5164094,6.4482074,0.98964185,3.510184,3.510184,-3.9542482,0,7.2227283,6.706727,0,14,14,1,0,12.456747,5.1041665,2.8311112,10.198108,4.118535,2.2596269,2.6250789,2,4,1,0,3.776,-4.7216001,6.7283869,1,1,12,1,2,1,0,0,0,0.36133906,-0.36133906,0.2229217,0.27541515,99.268044,22.438595,0,0,0,0,0,0,94.648872,0,0,0,0,0,1,0.43746918,0,0,0.56253082,0,216.35551,94.648872,0,0,121.70664,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,216.35551,0,0,0,216.35551,0,5,0,2,0,0,0,3.8248,65.794373,0,0,0,0,0,7.0012131,112.23026,0,83.810783,7.0722799,0,0,0,7.0012131,11.884645,171.65349,0,78.297287,52.040001,0.56510133,5.0874629,2.8911607,7.6892896,216.35551,271.85583,0,0,0,35.484978,180.87053,0,35.484978,253.13199,440,24,82
S(C)C=1N(N)C(=O)C(C(C)(C)C)=NN=1,metribuzin,,3.29,21087-64-9,31.517101,0,0,1,1,4,0,0,0,28,1,5,14,6,49.302967,1.7608203,0,0,8,0,0,14,0,4,1,0,1,2.7109814,-2.6136487,-0.14455411,0.1434827,2.6165032,-2.6821728,0.017155087,0.2142,2.6700172,-2.3667445,0.096270002,0.2283503,2.8773592,19.862898,0,0,0,28,3,14,2,2,0.14285715,25,0,10.930721,9.5519838,6,6.2320509,6.3752275,5.3938675,2,2.1220086,0,0,0.88705134,7,0,-0.83002782,-0.34238419,-0.12551962,2.387507,-1.3751384,-0.19883046,-0.018253475,2.3956361,-0.52304286,-0.063730001,0.025437402,2.659508,7.6670027,7.790731,2.896009,0.12531345,0.12563159,-1.9163318,0,3.7204833,5.7841897,0.000968642,12.32681,10.011257,1.0084922,0.000620069,12.071428,4.2448978,2.5344,10.586739,3.6823494,2.180202,2.7845764,5,2,1,0,1.765,-2.57251,5.5726118,1,1,6,1,1,2,0,0,0,0.78354073,-0.78354073,0.37502101,0.33706254,109.7063,31.384512,6.6995511,0,13.166624,12.949531,0,0,19.760618,18.842079,0,0,13.566921,0,0.82447028,0.23076127,0.060010407,0.1755297,0.76923871,0.11551929,186.39307,52.169617,13.566921,39.683075,173.90652,26.116156,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,226.07614,0,0,0,226.07614,0,4,1,1,0,0,0.42857143,0.82340002,32.774666,11.710402,23.862217,0,0,65.017189,0,0,0,132.19759,5.8874402,23.862217,36.327808,0,0,32.774666,0,8.7086105,163.88876,71.050003,0.59167278,4.8073549,2.5518386,7.3325362,226.07614,225.67014,32.409,0,0,0,139.37048,32.815708,53.889954,214.293,284,22,70
Nc1ccncc1,4-aminopyridine,,3.5999999,504-24-5,15.000758,1,1,0,0,1,0,6,0,13,1,2,7,5,18.986301,1.4604846,0,0,5,0,0,6,0,2,0,0,0,2.2149367,-2.1846659,-0.62066168,0.72343338,2.1004972,-2.3257601,-0.53807992,0.80591482,2.2392633,-1.8399254,-0.49986199,0.85431087,2.4388223,7.2192421,0,0,6,13,0,7,0,0,0,7,0,5.112884,3.8339648,2.809401,3.4057775,3.3938468,2.0490899,1.2440169,1.8164966,0,0,0.76652658,4,0,-0.81156737,-0.35492325,0.097623609,1.8265626,-1.3342613,-0.26386139,0.16445385,1.9570466,-0.40650916,-0.21605732,0.19305076,2.1321106,3.0899959,4.2431989,1.1803988,-0.42459893,0.32887346,-0.80090296,0,3.3185408,2.8718808,0.84014845,14,6.2793608,1.5518125,1.0930738,5.1428571,2.34375,1.5,3.078604,1.2587703,0.70923597,0.55360794,2,2,1,0,0.002,0.15238,2.850877,1,1,6,1,1,0,0,0,0,0.34254515,-0.34254515,0.29182291,0.70720351,31.616989,47.298565,0,0,0,0,0,0,0,17.742489,0,5.6825762,0,0,0.94447392,0.22889315,0.055526108,0.055526108,0.77110684,0,96.658043,23.425066,5.6825762,5.6825762,78.91555,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,102.34062,0,0,0,102.34062,0,3,0,1,0,0,0.85714287,0.6638,32.897186,16.78553,0,0,0,0,0,69.71508,0,2.7567475,2.8649399,0,16.78553,0,0,2.7567475,102.61227,0,0,38.91,0.86312056,3.8073549,1.7608353,5.2548308,102.34062,114.8936,5.6825762,0,0,17.742489,78.91555,0,23.425066,94.116997,42,5,30
Clc1c(O)c(Cl)cc(C(=O)OC(C)C)c1,3 5-dichloro-4-hydroxybenzoic acid isopropyl ester,,4.98,15533-29-6,31.03393,0,0,1,1,2,0,6,0,25,1,3,15,11,42.902954,1.7161182,0,0,10,2,0,10,0,0,3,0,0,2.5180399,-2.497045,-0.67380142,0.67625982,2.4870715,-2.4944942,-0.33550924,0.80000234,2.5110703,-2.2698054,-0.32925081,0.95676047,2.7153866,14.64607,2,0.13333334,6,25,1,15,2,3,0.2,18,0,11.585422,9.7635479,6.2320509,6.878315,6.9135914,5.0608521,3.059401,3.7876937,0,0,0.96410906,8,0,-0.76930863,-0.40640399,0.04097807,2.2096903,-0.83246022,-0.16495021,0.18917949,2.3336728,-0.52185488,-0.1105874,0.28714901,2.4804101,3.767482,5.0239978,3.0110817,3.2359123,3.3487427,-3.5656343,0,4.8245363,5.8618698,-0.92130244,5.9315591,14,1.3173339,1.5155582,13.066667,5.3650794,3.5,12.611464,5.1643038,3.3616629,4.3419619,3,1,1,0,3.596,-3.5276599,5.9435282,0,1,6,1,1,2,0,0,0,0.90803075,-0.90803075,0.32567155,0.33101678,90.433891,11.248033,8.458519,8.458519,0,14.708499,0,0,59.163895,0,13.566921,0,13.566921,2.503756,0.86142308,0.39981049,0.072354928,0.13857692,0.60018951,0.066222005,191.32977,88.801491,16.070677,30.779177,133.30746,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,222.10895,0,0,0,222.10895,0,4,0,1,0,0,0.26666668,3.2642,25.385227,7.7454643,17.468536,0,27.047791,0,7.0012131,35.286369,0,150.19275,5.8678298,34.862103,25.385227,0,21.898865,0,35.286369,7.7454643,144.94931,46.529999,0.56650949,4.9068904,2.8013494,7.512475,222.10895,247.91075,13.566921,0,0,0,177.76285,17.212255,27.133842,249.09299,372,21,72
O=C(O)C(CCCC(CCCC(C)C)C)C,2 6 10-trimethylundecanoic acid,,4.8200002,1115-94-2,44.914204,0,0,1,2,2,0,0,0,44,2,4,16,13,50.306084,1.1433201,0,0,14,0,0,28,0,0,2,0,0,3.3992167,-2.7672257,-0.30275077,0.26702303,2.7058659,-2.633147,-0.23024686,0.28087369,2.8431637,-2.514775,-0.1441737,0.37959561,2.9579499,31.567797,9,0.60000002,0,43,1,15,10,9,0.60000002,42,0,12.552042,11.330153,10.474691,10.552042,7.430428,6.6588001,6.2310696,6.2757277,2,2,0.71091837,11,0,-0.80512118,-0.2899217,-0.024591789,2.6935923,-0.88347888,-0.18439503,0.004177702,2.8126619,-0.53769994,-0.15537456,0.073758565,2.9067128,2.2831459,5.3286762,2.5269465,5.1931286,5.3101063,-4.9831138,0,0.95449919,6.8497543,-0.98958921,5.0220275,14,1.0595884,2.7214415,16,9.0740738,9.953125,15.07828,8.5155649,9.3111839,8.0250044,2,1,1,0,5.0180001,-5.1494799,6.9047508,0,1,0,1,0,9,0,0,0,0.41094089,-0.41094089,0.73237562,0.63661534,216.90184,2.2085397,0,0,0,0,14.708499,92.642426,0,13.566921,0,0,13.566921,0,0.89164543,0.10397992,0.051989958,0.10835457,0.89602011,0.056364611,232.67731,27.133842,13.566921,28.275419,233.81888,14.708499,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,260.95273,0,0,0,260.95273,0,6,0,0,0,0,0,4.3397999,0,7.7454643,23.862217,25.385227,13.232388,0,0,0,113.21043,133.30406,6.8503799,23.862217,0,38.617615,0,0,113.21043,7.7454643,133.30406,37.299999,0.521222,4.9068904,3.3336964,7.6418986,260.95273,281.54007,0,0,0,0,219.11038,14.708499,27.133842,228.37599,573,16,66
Brc1ccc(C#N)cc1,4-bromobenzonitrile,,4.3400002,623-00-7,19.137173,1,1,0,0,1,0,6,0,13,0,1,9,7,20.454231,1.5734024,0,1,7,0,0,4,0,1,0,0,0,2.242151,-2.1191723,-0.64363247,0.7024262,2.1088619,-1.951576,-0.53807992,0.80591482,2.3006918,-1.7950006,-0.49813664,0.863226,2.4493275,6.3228278,0,0,6,13,0,9,1,1,0.11111111,6,1,6.6902347,6.2205758,3.809401,4.6902347,4.3256984,3.2769544,2.0713673,3.0412414,0,0,1.0379266,6,0,-0.7234959,-0.38264757,0.082165949,1.8632809,-0.57956189,-0.26386139,0.27100125,2.0518591,-0.39472046,-0.21605732,0.40307879,2.1973207,2.112457,1.9698725,1.9698725,2.7748318,2.7748318,-2.8439109,0,4.4534774,3.8614419,0,14,14,1,0,7.1111112,3.2396693,2,5.9469233,2.6412854,1.5907685,1.7452801,1,0,1,0,2.3640001,-2.8262,4.0783224,0,1,6,1,1,1,0,0,0,0.23982906,-0.23982906,0.41868818,0.79569447,65.486183,2.2085397,20.299505,0,0,0,0,43.624847,0,0,17.742489,0,0,0,1,0.41086432,0,0,0.58913571,0,149.36157,61.36734,0,0,87.994232,0,0.5,1,0,0,0,0,1,0,0,0,1,0,149.36157,0,0,0,149.36157,0,3,0,1,0,0,0,2.3207841,0,0,0,47.661102,3.185575,3.0551045,0,70.572739,0,45.954094,3.8857,0,31.059357,3.0551045,19.787321,0,70.572739,0,45.954094,23.790001,0.7642045,4.1699252,2.2501361,5.9860415,149.36157,171.48419,17.742489,0,0,0,111.31957,20.299505,17.742489,182.02,90,9,40
Sc1c(F)c(F)cc(F)c1F,2 3 5 6-Tetrafluorothiophenol,,4.8600001,769-40-4,17.021585,1,1,0,0,0,0,6,0,13,0,0,11,10,22.595942,1.7381493,0,0,6,0,4,2,0,0,0,0,1,2.6751878,-2.0600653,-0.77121806,0.5996412,2.2067597,-2.0088713,-0.40109408,0.97758746,2.2816551,-1.8262484,-0.49864382,0.85426205,2.4497082,9.2784138,0,0,6,13,0,11,1,0,0,7,0,8.5938578,5.9308491,3.0773504,3.5938582,5.036581,3.0040996,1.5773503,2.1498299,0,0,1.1546972,5,0,-0.64469296,-0.48541772,-0.007801315,1.9290315,-0.63558906,-0.19465292,0.40945238,2.0322614,-0.41169113,-0.18459401,0.19393083,2.172019,1.8219336,3.0714684,0.84860998,2.6851678,2.6282382,-2.7779517,0,3.8286412,3.542779,-0.99631453,4.5680952,14,1.024628,3.3405256,9.090909,3.1640625,1.6,7.7950444,2.6672115,1.3283525,1.8900939,0,0,1,0,3.036,-3.5827799,3.4944389,0,1,6,1,1,0,0,0,0,0.85163796,-0.85163796,0.20675497,0.2368412,0,19.993095,0,36.083382,0,0,0,31.384512,0,0,0,47.634544,0,0,0.64740103,0.58491242,0.35259897,0.35259897,0.41508758,0,87.460991,79.019051,47.634544,47.634544,56.076477,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.09554,0,0,0,135.09554,0,3,1,1,0,0,1,2.5316999,0,0,36.484074,0,0,1.5507339,0,17.643185,46.107109,59.840454,3.3527,0,59.840454,38.034805,0,0,17.643185,0,46.107109,38.799999,0.68403846,4.4594316,2.1073608,6.6431947,135.09554,155.99242,0,0,0,0,103.71102,31.384512,0,182.14,140,17,54
Brc1c(C)cc([N+](=O)[O-])c(Cl)c1,2-bromo-4-chloro-5-nitrotoluene,,4.1500001,40371-64-0,23.587965,0,0,1,1,0,0,6,0,17,0,0,12,10,36.225742,2.1309261,0,1,7,1,0,5,0,1,2,0,0,2.5932245,-2.2431643,-0.48761347,0.4327094,2.2889352,-2.1081669,-0.21047218,0.77850777,2.4479692,-1.9801937,-0.16606121,0.82578629,2.5653207,8.4320354,1,0.083333336,6,17,1,12,1,1,0.083333336,10,0,9.3009653,8.5162649,4.1547008,4.7236147,5.5197444,4.2923827,2.1547005,2.8770101,0,0,1.1834637,6,0,-0.73598087,-0.40266216,-0.012602305,2.0878847,-0.80912733,-0.14620495,0.35397589,2.2688391,-0.49214506,-0.098666959,0.40274858,2.3751779,3.3952127,1.8814719,1.8814719,3.7962453,3.7962453,-3.8495331,0,4.6054573,4.8164983,0,14,14,1,0,10.083333,3.8062284,2.25,10.394734,3.9353209,2.3316734,3.4088845,3,0,1,0,3.599,-4.1602602,4.9717503,1,1,6,1,1,1,0,0,0,0.65114349,-0.65114349,0.45766038,0.39664915,47.469151,19.836529,4.5197463,0,0,6.6995511,0,45.833389,29.581947,0,0,0,33.931049,0,0.78373182,0.58202797,0.18060789,0.2162682,0.41797206,0.035660312,147.24077,109.34638,33.931049,40.6306,78.524979,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,187.87137,0,0,0,187.87137,0,3,1,1,0,0,0,3.3191199,0,7.0856161,0,50.935009,3.185575,3.0551045,3.5006065,35.286369,0,121.1855,5.0543399,7.0856161,0,53.990112,6.6861815,2.7567475,35.286369,0,118.42875,45.82,0.65002245,4.5849624,2.3698092,6.881063,187.87137,207.3904,0,0,0,0,153.94031,33.931049,0,250.47899,187,17,58
O=[N+]([O-])CCCC,1-nitrobutane,,3.3199999,627-05-4,15.745137,1,1,0,0,0,0,0,0,16,0,0,7,5,25.470675,1.5919172,0,0,4,0,0,9,0,1,2,0,0,2.7140133,-2.5328186,-0.26432985,0.10858679,2.5814109,-2.5120232,0.033500001,0.123,2.6357598,-2.3385925,0.1057,0.33669999,2.7619486,11.094863,3,0.5,0,15,1,6,4,3,0.5,14,0,5.6986704,4.3850307,3.1213202,3.1213202,3.2700555,2.3884828,1.7071068,1.7071068,0,0,0.86317414,5,0,-0.77499801,-0.37967771,-0.051413212,2.0578127,-0.90686017,-0.1265,-0.037,2.1022141,-0.54263067,-0.054299999,0.1767,2.2245185,2.9503605,3.5703592,3.5703592,0.91651666,0.91685873,-0.88824898,0,1.0226133,2.6469743,-0.002099708,9.6769285,14,1.015311,0.001260404,7,4.1666665,6,5.9265862,3.4141748,4.7386937,2.8906288,3,0,1,0,1.584,-1.39545,2.6646821,1,1,0,1,0,3,0,0,0,0.52649909,-0.52649909,0.72833008,0.5,49.24498,15.808495,0,0,0,0,20.299505,0,0,0,0,0,33.931049,0,0.54536617,0.28445593,0.28445593,0.45463383,0.7155441,0.17017791,65.053474,33.931049,33.931049,54.230553,85.352982,20.299505,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,119.28403,0,0,0,119.28403,0,3,1,0,0,0,0,1.0632,0,7.0856161,0,69.374588,0,0,0,0,37.736813,33.326015,2.67694,7.0856161,0,50.935009,0,0,37.736813,18.439579,33.326015,45.82,0.80309099,3.5849626,2.2125823,5.195847,119.28403,108.95715,0,0,0,0,85.352982,33.931049,0,103.12099,52,4,24
Clc1c(C)ccc(NC(=O)N(C)C)c1,chlortoluron,,3.3499999,15545-48-9,31.45031,1,1,0,0,1,0,6,0,27,1,2,14,10,45.056965,1.6687765,0,0,10,1,0,13,0,2,1,0,0,2.347157,-2.4690514,-0.36347705,0.28833205,2.3738363,-2.5944245,-0.065117985,0.43955755,2.4326999,-2.1679025,-0.076908603,0.5013411,2.676934,18.229691,2,0.14285715,6,27,1,14,2,3,0.21428572,20,0,10.715178,9.221406,6.7320509,7.4307213,6.5029078,4.6271386,2.2380338,3.0436769,0,0,0.83638686,8,0,-0.84232628,-0.39923656,-0.055995859,2.2320943,-1.0109298,-0.2136427,0.11841018,2.3528495,-0.49903342,-0.12375627,0.14005952,2.5326426,3.1649909,6.3725104,3.9020123,2.3888295,2.3888295,-2.7999253,0,4.7870674,5.7558808,0,14,14,1,0,12.071428,5.1855955,3.5918367,9.6347446,4.0605497,2.7716036,2.7944546,3,1,1,0,1.9630001,-2.21696,5.7971177,0,1,6,1,1,1,0,0,0,0.8297438,-0.8297438,0.41743413,0.35777199,61.02544,11.219297,67.79892,0,0,0,17.440542,18.017035,29.581947,0,5.6825762,13.566921,0,0,0.86177909,0.29798815,0.060476791,0.13822089,0.70201188,0.077744104,193.32521,66.84848,13.566921,31.007463,157.48421,17.440542,0.5,1,0,0,0,0,1,0,0,0,1,0,224.33267,0,0,0,224.33267,0,4,0,1,0,0,0.2857143,2.74192,0,25.965021,0,0,3.185575,65.794373,3.5006065,52.929554,0,99.09362,5.8894701,23.862217,3.1243138,0,6.6861815,20.767498,52.929554,4.8299561,138.26903,32.34,0.59167278,4.8073549,2.813458,7.2928128,224.33267,238.61685,13.566921,0,0,5.6825762,187.64264,17.440542,19.249496,212.67999,321,18,66
Nc1c(CC)cccc1,2-ethylaniline,,3.3299999,578-54-1,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.3545578,-2.4318254,-0.45672867,0.52234578,2.3755512,-2.3902249,-0.33838117,0.6403147,2.4957905,-2.1624081,-0.31115463,0.67099017,2.6597056,11.365277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.5938582,5.0165076,5.6902347,4.342535,3.1766856,2.8880105,3.7651849,0,0,0.69648081,5,0,-0.81190687,-0.3301836,0.028886974,2.1437287,-1.3344474,-0.20411524,0.13055494,2.2892611,-0.51298064,-0.16307671,0.14325297,2.4379199,0.99692929,3.5201044,0.91263413,1.9510894,1.9510894,-1.7985859,0,3.3093593,3.9018738,0,14,14,1,0,7.1111112,3.2396693,1.704142,4.9395695,2.1326251,1.0638617,1.1704721,1,2,1,0,2.0050001,-1.78145,3.9442208,1,1,6,1,1,1,0,0,0,0.11334256,-0.11334256,0.58273607,0.8886916,76.833931,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.38169834,0,0,0.61830169,0,135.1015,51.56802,0,0,83.533485,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,1,1.83117,32.897186,0,0,0,3.185575,18.868406,0,70.572739,0,36.082764,4.0232401,0,0,0,3.185575,2.7567475,122.33833,0,33.326015,26.02,0.7642045,4.1699252,2.0751474,6.0174446,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,86,10,40
O=C1C(O)=C(c2ccccc2)C(=O)C1,4-hydroxy-5-phenyl-4-cyclopentene-1 3-dione,,3.6400001,36394-22-6,27.100344,1,1,0,0,3,0,6,0,22,2,5,14,9,31.298861,1.4226755,0,0,11,0,0,8,0,0,3,0,0,2.0305204,-2.2011883,-0.6484412,0.69813848,2.4791911,-2.2320867,-0.53807992,0.75056946,2.4431982,-1.9171776,-0.46611038,0.85431087,2.7470665,10.661656,1,0.06666667,6,23,3,15,0,1,0.06666667,14,0,10.129392,7.3575683,6.0938582,7.1293921,6.6983771,4.2496457,3.6177905,4.9663267,0,0,0.82984787,7,0,-0.75209826,-0.46213731,0.079744078,2.2581301,-0.82996517,-0.31795213,0.16445385,2.3221829,-0.44851023,-0.21605732,0.19305076,2.5496163,3.7080021,5.7969832,3.1157823,2.0312004,1.9946406,-2.6231465,0,6.0742764,5.1653166,-0.00044363,10.352787,14,1.0039021,10.032121,10.515555,4.2448978,2.0204082,7.0891247,2.7647715,1.281384,1.3999865,3,1,1,0,1.322,-2.24139,5.1281147,0,1,11,1,2,1,0,0,0,0.76629025,-0.76629025,0.26883006,0.37948385,81.251015,2.2085397,15.808495,16.917038,8.458519,0,0,0,0,0,13.566921,0,27.133842,0,0.784738,0.24615754,0.16410503,0.21526201,0.75384247,0.051156987,129.75201,40.700764,27.133842,35.592361,124.64361,8.458519,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.34436,0,0,0,165.34436,0,4,1,2,0,0,1,1.4976,0,11.375222,47.724434,25.385227,3.185575,5.2434282,0,91.401497,18.868406,0,5.06218,47.724434,0,25.385227,8.4290028,3.185575,107.08433,11.375222,0,54.369999,0.61744827,4.9068904,2.5538397,7.3288894,165.34436,217.04941,13.566921,0,0,0,107.72657,16.917038,40.700764,188.18199,284,20,72
Brc1ccc(F)cc1,1-bromo-4-fluorobenzene,,3.8599999,460-00-4,16.834171,1,1,0,0,0,0,6,0,12,0,0,8,8,19.509775,1.6258146,0,1,6,0,1,4,0,0,0,0,0,2.2646422,-2.109036,-0.66504675,0.6675629,2.1092362,-1.9510695,-0.43732357,0.89494663,2.2939038,-1.8025329,-0.4458288,0.93844056,2.4343643,6.865828,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.6513267,3.309401,3.9831276,3.7876937,2.9923298,1.8213673,2.6329932,0,0,1.1459261,5,0,-0.71562648,-0.4032158,0.045585297,1.8279527,-0.58983153,-0.21411629,0.34394518,2.0239592,-0.40444344,-0.19266656,0.31280276,2.1486237,0.70523727,1.8719015,1.8719015,2.7295852,2.7295852,-2.4619644,0,3.3162708,3.3022573,0,14,14,1,0,6.125,2.52,1.8,5.9767523,2.4493744,1.7435627,1.829913,0,0,1,0,2.8570001,-2.7702501,3.5154502,0,1,6,1,1,0,0,0,0,0.25316852,-0.25316852,0.55368233,0.80646455,65.486183,0,9.0208454,0,0,0,0,43.624847,0,0,0,11.908636,0,0,0.90842366,0.42704755,0.091576345,0.091576345,0.57295245,0,118.13188,55.533485,11.908636,11.908636,74.507034,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.04051,0,0,0,130.04051,0,3,0,1,0,0,1,2.5882001,0,0,9.1210184,0,0,3.0551045,0,70.572739,0,60.914207,3.4100001,0,14.960114,12.176123,0,0,70.572739,0,45.954094,0,0.8112781,4,1.9905418,5.649457,130.04051,149.19635,0,0,0,0,130.04051,0,0,175,62,7,36
Clc1c([N+](=O)[O-])c([N+](=O)[O-])cc(Cl)c1,1 5-dichloro-2 3-dinitrobenzene,,5.9899998,28689-08-9,21.661587,1,1,0,0,0,0,6,0,16,0,0,14,10,34.490227,2.1556392,0,0,6,2,0,2,0,2,4,0,0,2.7886784,-2.0623946,-0.55943871,0.56322116,2.3292325,-2.0147667,-0.23158,0.9322201,2.4282081,-1.8692099,-0.23349315,0.92412788,2.5046201,5.538414,2,0.14285715,6,16,2,14,1,2,0.14285715,8,0,10.878315,7.9499078,3.1547005,3.7236147,6.430428,3.9661043,1.6547005,2.2996597,0,0,1.1593504,6,0,-0.67358714,-0.41814524,0.02161942,2.1078105,-0.81511807,-0.1265,0.38619465,2.238838,-0.49077061,-0.0664896,0.41920897,2.3250754,6.0089202,1.5803096,1.5803096,3.8343856,3.8343856,-4.1622052,0,5.9052458,4.8635631,0,14,14,1,0,12.071428,4.6799998,2.75,10.641063,4.0824018,2.3796439,3.1029353,6,0,1,0,3.03,-4.4339199,4.6672812,1,1,6,1,1,2,0,0,0,1.1900612,-1.1900612,0.30775633,0.21690413,15.808495,28.38431,4.5197463,0,0,0,13.399102,0,59.163895,0,0,0,67.862099,0,0.57035947,0.67160606,0.3587974,0.42964053,0.32839394,0.07084313,107.87644,127.02599,67.862099,81.2612,62.111652,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,189.13765,0,0,0,189.13765,0,3,1,1,0,0,0,2.8097999,0,14.171232,0,101.87002,0,0,7.0012131,35.286369,0,83.810783,4.9770799,14.171232,0,101.87002,7.0012131,5.513495,35.286369,0,78.297287,91.639999,0.59167278,4.8073549,2.3943377,7.3570795,189.13765,202.68419,0,0,0,0,121.27554,67.862099,0,236.998,278,21,68
Cc1cc(C)ccc1,3-Xylene,,3.6500001,108-38-3,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.3050578,-2.3325312,-0.19631399,0.23302582,2.2681015,-2.1743319,-0.078829408,0.33554894,2.4265826,-2.0363185,-0.079113841,0.41633356,2.5755301,10.93207,0,0,6,18,0,8,1,0,0,12,0,5.9831276,5.309401,5.309401,5.9831276,3.7876937,2.8213673,2.8213673,3.7876937,0,0,0.6482805,4,0,-0.76646835,-0.28330657,-0.065014221,2.073765,-0.60650319,-0.15941934,0.025982227,2.2322659,-0.4846575,-0.10290321,0.050325282,2.366982,0,1.5035326,1.5035326,2.8493903,2.8493903,-3.1757865,0,3.0649538,3.5371265,0,14,14,1,0,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,0,0,1,0,2.8808,-2.33272,3.6256495,0,1,6,1,1,0,0,0,0,0.062032863,-0.062032863,0.5,0.35725874,58.816898,0,0,0,0,0,0,67.651054,0,0,0,0,0,0,1,0.53492647,0,0,0.46507353,0,126.46796,67.651054,0,0,58.816898,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,0,2.3034401,0,0,0,0,6.37115,0,0,70.572739,0,66.652031,3.5915999,0,0,0,6.37115,0,70.572739,0,66.652031,0,0.8112781,4,1.892153,5.6637831,126.46796,148.21979,0,0,0,0,126.46796,0,0,106.168,61,7,36
S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)Cc1c(C(=O)OC)cccc1,Bensulfuron methyl,,4.3400002,83055-99-6,53.076275,0,0,2,4,6,0,12,0,46,2,8,28,11,87.373718,1.8994286,0,0,16,0,0,18,0,4,7,0,1,1.8777056,-2.3593726,-0.52631062,0.43779182,2.643523,-2.6286266,-0.42773199,0.61642146,2.5054514,-2.1235025,-0.29941928,0.64853537,2.8571565,37.777725,7,0.24137931,12,47,2,29,3,10,0.34482759,33,0,20.733841,16.070768,10.093858,11.284093,13.273519,9.3764448,3.0082538,4.2079082,0,0,0.92765749,14,0,-0.84093589,-0.44192487,0.050112966,2.5006974,-1.1479586,-0.40038326,0.11234358,2.4926157,-0.48722208,-0.18420994,0.15621401,2.7519085,12.668798,18.442196,10.40554,0.80146986,0.80147076,-3.5739887,1.3591636,9.2037325,10.217113,2.32E-06,14,12.633986,1.0000324,1.38E-06,24.271107,11.4075,7.6505208,19.139698,8.9114914,5.9366474,6.0915451,11,2,1,1,0.87599999,-4.02879,9.9811964,0,1,12,1,2,6,1,0,0,2.5734901,-2.5734901,0.19807723,0.15080933,79.042473,68.199333,89.20697,35.658428,0,32.14904,27.890165,0,0,0,0,0,33.118404,18.574432,0.70890927,0.13467315,0.13467315,0.29109073,0.86532688,0.15641758,272.10721,51.692837,51.692837,111.73205,332.14642,60.039207,0.5,1,0,0,0,0,1,0,0,0,1,0,383.83926,0,0,0,383.83926,0,7,0,2,0,0,0.5714286,1.1983,38.404774,112.32892,17.640631,0,30.233366,106.1516,0,88.215919,0,52.624073,9.7900696,106.89601,55.570835,16.404997,16.000351,19.909843,105.44949,12.57542,112.79234,145.81,0.38060221,5.8579812,3.6342223,9.3166494,383.83926,422.85327,70.515518,0,0,13.757783,208.21939,91.346558,84.2733,410.40698,2240,41,138
O=C=Nc1c2c(ccc1)cccc2,1-naphthvlisocvanate,,5.0300002,86-84-0,25.92955,1,1,0,0,2,0,10,0,20,0,2,13,10,28.73333,1.4366665,0,0,11,0,0,7,0,1,1,0,0,1.971653,-2.2023814,-0.63066614,0.67979431,2.1670318,-1.9767982,-0.52689302,0.74940777,2.4084508,-1.8505654,-0.46012658,0.85654789,2.5276854,9.9304485,1,0.071428575,11,21,2,14,0,1,0.071428575,8,0,9.0960121,6.896914,6.0414519,7.388905,6.4150147,3.9727049,3.3213673,4.7996597,0,0,0.75305939,7,0,-0.74613905,-0.42309028,0.081302755,2.1772087,-0.72860616,-0.25445762,0.1712576,2.393347,-0.40075526,-0.20107856,0.211174,2.5155866,3.0116796,2.3452439,2.3452439,3.1400607,3.1400607,-3.4279246,0,6.8566184,5.072268,0,14,14,1,0,9.5510206,4.4814816,2.0833333,5.8439302,2.61448,1.166445,1.1752954,2,0,1,0,3.753,-3.1930699,5.2130842,0,1,12,1,2,1,0,0,0,0.37653109,-0.37653109,0.63730621,0.55733085,115.07654,6.6995511,0,0,26.549486,0,0,0,0,0,5.6825762,13.566921,0,0,0.76060635,0.11487088,0.080960251,0.23939364,0.88512909,0.15843338,127.45867,19.249496,13.566921,40.116405,148.32558,26.549486,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,167.57507,0,0,0,167.57507,0,4,1,2,0,0,0,2.8071001,0,18.491173,23.862217,0,0,16.78553,0,128.64822,0,2.7567475,5.1729498,23.862217,16.78553,0,0,7.9026761,123.50229,18.491173,0,29.43,0.64772749,4.8073549,2.525754,7.1039762,167.57507,215.29112,19.249496,0,0,0,121.77609,26.549486,19.249496,169.183,236,18,64
FC(F)(F)c1ccc(C(=O)c2ccccc2)cc1,4-(trifluoromethyl)benzophenone,,6.1300001,728-86-9,33.114136,0,0,1,1,1,0,12,0,27,0,1,18,16,41.794781,1.5479548,0,0,14,0,3,9,0,0,1,0,0,1.8253818,-2.2345436,-0.64642358,0.6992591,2.3576105,-2.1540012,-0.53807992,0.80591482,2.4622025,-1.984197,-0.49986199,0.85431087,2.5844784,14.405863,2,0.10526316,12,28,1,19,2,3,0.15789473,15,0,13.173362,9.2382946,7.6961522,9.1733618,8.4821815,5.2531219,4.4820509,6.4048314,0,0,0.87135297,10,0,-0.74874461,-0.38615265,0.080322117,2.2905908,-0.77660286,-0.26386139,0.25488946,2.411278,-0.46422189,-0.21605732,0.19305076,2.5761876,2.5955012,4.165977,4.165977,4.3261065,4.3261065,-4.3197212,0,7.2304316,6.2741809,0,14,14,1,0,14.409972,5.9698215,3.75,9.9012442,4.002183,2.4683895,2.2014773,1,0,1,0,4.3557601,-4.5142398,6.3462329,0,1,12,1,2,2,0,0,0,0.78414631,-0.78414631,0.5338009,0.36545852,146.69353,2.2085397,0,8.458519,0,0,9.0455017,0,0,0,35.725906,0,13.566921,0,0.89516675,0.22852607,0.062897488,0.10483327,0.77147394,0.041935779,193.0865,49.292828,13.566921,22.612423,166.4061,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,215.69891,0,0,0,215.69891,0,5,1,2,0,0,0.33333334,4.2479,0,5.6876111,0,0,33.418941,0,7.7595162,158.78867,0,44.880341,6.1435499,23.862217,44.880341,7.7595162,9.5567245,0,158.78867,5.6876111,0,17.07,0.52150291,5.2479277,3.1292593,8.0146084,215.69891,276.75006,13.566921,0,0,0,193.67348,8.458519,13.566921,250.21899,642,26,92
O=Cc1ccccc1,benzaldehyde,,4.3200002,100-52-7,17.122759,1,1,0,0,1,0,6,0,14,0,1,8,6,18.14171,1.2958364,0,0,7,0,0,6,0,0,1,0,0,2.199559,-2.1588614,-0.60389555,0.65897268,2.1352415,-2.0468574,-0.4972057,0.76218277,2.2666988,-1.833891,-0.46279588,0.80659723,2.4626851,7.517242,1,0.125,6,14,1,8,0,1,0.125,7,0,5.8199911,4.3723497,3.9641016,4.8199911,3.9318516,2.435061,2.1993587,3.2247448,0,0,0.73169494,5,0,-0.74834514,-0.37476543,0.072976321,1.9052583,-0.77297968,-0.24981527,0.15576386,2.0341697,-0.40177795,-0.20422445,0.18127945,2.2114689,1.6420363,2.6963189,2.6963189,1.7951399,1.7951399,-1.7382686,0,3.9672744,3.2141626,0,14,14,1,0,6.125,3.1111112,1.8,3.789392,1.7691591,0.94889086,0.83800465,1,0,1,0,1.8329999,-1.39099,3.3331447,0,1,6,1,1,1,0,0,0,0.28314468,-0.28314468,0.8269673,1,81.251015,0,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.69518745,0.11607921,0.11607921,0.30481255,0.88392079,0.18873334,81.251015,13.566921,13.566921,35.625397,103.30949,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,116.87641,0,0,0,116.87641,0,3,1,1,0,0,0.75,1.4991,0,0,20.14522,0,27.047791,0,0,88.215919,0,0,3.18295,23.862217,0,0,3.185575,0,88.215919,0,20.14522,17.07,0.8112781,4,2.0596514,5.6422834,116.87641,136.77284,13.566921,0,0,0,81.251015,22.058474,13.566921,106.124,64,7,34
O=C(O)Cc1ccc(-c2ccccc2)cc1,4-biphenylacetic acid,,4.0100002,5728-52-9,34.245518,1,1,0,0,2,0,12,0,28,2,4,16,13,36.283421,1.2958364,0,0,14,0,0,12,0,0,2,0,0,1.7286123,-2.3110368,-0.64772004,0.69811022,2.3389685,-2.3192406,-0.53807992,0.80591482,2.4280536,-2.026994,-0.49986199,0.85431087,2.6177013,14.076484,3,0.17647059,12,29,1,17,2,3,0.17647059,16,0,11.380469,8.7587214,7.9032593,9.3804693,7.7540202,5.1168885,4.6891575,6.5993195,0,0,0.75372249,10,0,-0.7539776,-0.38882184,0.080110736,2.3085151,-0.88939476,-0.26386139,0.16445385,2.4655414,-0.45914549,-0.21605732,0.19305076,2.6186509,2.2435844,6.4256678,3.5736084,2.9733801,3.0850646,-3.9033487,0,7.2739792,6.3396301,-0.9943217,4.7566895,14,1.0356457,3.0828323,12.456747,6.0743804,3.7692308,8.4477739,4.0011735,2.4287112,2.1125631,2,1,1,0,3.631,-3.8421299,6.407515,0,1,12,1,2,3,0,0,0,0.43051955,-0.43051955,0.71037847,0.60677111,47.425484,0,15.808495,0,0,0,14.708499,148.90207,0,13.566921,0,0,13.566921,0,0.8631081,0.62265128,0.065682545,0.1368919,0.37734872,0.071209356,178.27748,128.61043,13.566921,28.275419,77.942474,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.5529,0,0,0,206.5529,0,5,0,2,0,0,0.75,2.98067,0,7.7454643,23.862217,25.385227,3.185575,18.868406,0,165.15981,0,0,6.3217802,23.862217,0,25.385227,3.185575,6.37115,177.65706,7.7454643,0,37.299999,0.56510133,5.0874629,3.0880182,7.6552868,206.5529,265.5513,0,0,0,0,164.71057,14.708499,27.133842,212.248,483,20,78
ClCC(O)C,1 -Chloro-2-propanol,,1.61,127-00-4,12.929551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,0,3,1,0,7,0,0,1,0,0,2.5395389,-2.4787021,-0.21499935,0.23963557,2.4793947,-2.5464101,-0.11837281,0.47405744,2.4489021,-2.2483859,-0.069070436,0.51490873,2.7083313,8.0724487,1,0.25,0,11,0,4,3,1,0.25,11,0,4.2844572,3.8655641,2.284457,2.284457,2.2700555,2.0455811,0.98559856,0.98559856,1,1,0.97678632,3,0,-0.79547018,-0.2652835,-0.036059588,1.8331027,-0.90241694,-0.16233799,0.067570321,1.8559446,-0.52000672,-0.1099182,0.19432254,2.0512743,1.6659122,2.6711404,1.5181009,0.85095656,0.85095769,-0.59202665,0,0,2.1177099,-3.83E-06,12.417008,14,1.0000516,2.28E-06,5,2.25,4,6.7703705,3.326072,6.7187557,4.5037479,1,1,1,0,0.61199999,-0.48049,2.2648854,1,1,0,1,0,1,0,0,0,0.33272007,-0.33272007,0.50571948,0.66658455,29.408449,0,18.119701,8.458519,0,0,0,0,0,29.581947,0,13.566921,0,0,0.86314774,0.43525127,0.13685225,0.13685225,0.56474876,0,85.568619,43.148869,13.566921,13.566921,55.986671,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.135536,0,0,0,99.135536,0,2,1,0,0,0,0.40000001,0.60600001,25.385227,0,6.4686494,19.183437,0,0,0,0,0,72.474655,2.2400801,0,25.385227,0,6.4686494,0,0,19.183437,72.474655,20.23,0.90438145,3,1.5219281,4.1971598,99.135536,89.56411,0,0,0,0,85.568619,0,13.566921,94.541,18,2,16
Fc1cc([N+](=O)[O-])c(OC)cc1,4-fluoro-2-nitroquiniline,,3.5,445-83-0,20.383759,1,1,0,0,0,0,6,0,18,0,0,12,9,35.142502,1.9523612,0,0,7,0,1,6,0,1,3,0,0,2.5549762,-2.2157137,-0.59196305,0.57005608,2.2794657,-2.2466042,-0.42884585,0.74115843,2.3914771,-1.9745356,-0.40415689,0.75081736,2.5033481,10.934242,2,0.16666667,6,18,1,12,1,2,0.16666667,11,0,9.1378279,6.2819738,4.2320509,4.8533711,5.6470656,3.1281438,1.7380339,2.4663265,0,0,0.9525637,6,0,-0.77322865,-0.42947233,0.015768932,2.0871007,-0.88704276,-0.23552069,0.19599,2.2038758,-0.49159709,-0.19180556,0.17476396,2.3126605,4.0197668,3.8008633,3.8008633,2.0463679,2.0463679,-2.2908511,0,4.580246,4.0287561,0,14,14,1,0,10.083333,4.296875,2.4930749,7.2483478,2.9852216,1.685846,1.8031603,4,0,1,0,1.985,-2.5204699,3.9895155,1,1,6,1,1,2,0,0,0,1.0423806,-1.0423806,0.29934439,0.30884755,31.616989,4.0280342,24.82934,44.116947,0,0,6.6995511,0,0,0,0,11.908636,33.931049,2.503756,0.65519321,0.30283868,0.30283868,0.34480679,0.69716132,0.041968118,104.59131,48.343441,48.343441,55.042992,111.29086,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,159.63431,0,0,0,159.63431,0,3,1,1,0,0,1,1.7424999,10.999887,7.0856161,9.1210184,50.935009,0,35.383869,0,52.929554,0,22.960289,3.96064,7.0856161,25.960001,60.056026,5.2434282,2.7567475,52.929554,0,35.383869,55.049999,0.65002245,4.5849624,2.360678,6.8831973,159.63431,173.29968,0,0,0,0,123.1995,36.434803,0,171.127,190,16,56
S(=O)(=O)(O)c1c(O)c(O)cc(S(=O)(=O)O)c1,Tiron,,2.8499999,149-45-1,26.776758,0,0,2,3,8,0,6,0,22,8,16,16,6,41.087944,1.8676339,0,0,6,0,0,6,0,0,8,0,2,2.8790014,-2.2717335,-0.87096226,0.73220497,2.4523695,-2.3181384,-0.8435002,0.81951725,2.4770803,-1.9865927,-0.61314964,0.95254642,2.7270241,19.511242,2,0.125,6,22,0,16,2,2,0.125,16,0,12.723615,9.0260382,3.1547005,3.7236147,7.0317106,6.4221044,1.6547005,2.2996597,0,0,1.2210749,6,0,-0.75056493,-0.45762017,0.13313758,2.3006284,-0.80923986,-0.4939,0.19929969,2.3370755,-0.43357685,-0.19599307,0.34370336,2.5291872,8.1733418,16.181801,2.4560487,0.20061432,-0.79945374,-1.0542356,2.8828874,3.4337394,5.4210968,-2.5692911,-2.6728837,14,2.4800584,26.706291,14.0625,4.3491125,3.25,14.677097,4.55268,3.4096875,4.1762581,8,4,1,0,-0.84600002,-0.76112002,4.9913998,0,1,6,1,1,2,0,0,0,1.675692,-1.675692,0.20943864,0.13040417,0,0,38.834061,8.458519,15.808495,8.458519,8.3692026,0,0,0,27.133842,96.049568,0,0,0.36643007,0.60647959,0.47288921,0.6335699,0.39352039,0.16068073,74.426422,123.18341,96.049568,128.68579,79.928795,32.636215,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,203.11221,0,0,0,203.11221,0,4,0,1,0,0,0,-1.5402,96.631958,96.343376,17.166298,0,0,3.1014678,0,35.286369,0,10.486856,4.8580799,96.343376,96.631958,3.1014678,10.486856,0,35.286369,0,17.166298,149.2,0.54356444,5,2.5390115,7.7432261,203.11221,216.35854,0,0,0,0,56.903233,23.025566,123.18341,270.23801,398,25,84
Clc1nc(NC(C)(C)C)nc(NCC)n1,terbuthylazine,,3.74,5915-41-3,34.188686,1,0,0,1,3,0,6,0,31,2,5,15,7,49.44112,1.5948749,0,0,9,1,0,16,0,5,0,0,0,2.4586718,-2.6463358,-0.11696758,0.056917302,2.5912583,-2.6619742,0.035616934,0.17216881,2.621146,-2.3812459,0.1057,0.39049742,2.8573887,23.191313,3,0.2,6,31,0,15,2,4,0.26666668,25,0,11.474691,10.182641,6.7071066,6.9391575,6.9039969,5.2192478,2.2071068,2.2071068,0,0,0.86239296,8,0,-0.8077994,-0.28432566,-0.11740403,2.3574812,-0.98515707,-0.23181652,0.081386052,2.4079573,-0.51838648,-0.058409959,0.18563357,2.613507,8.1007299,6.279273,2.7451751,0.90701926,0.90701926,-2.3361471,0,3.8592372,6.1624417,0,14,14,1,0,13.066667,5.3650794,5.04,11.035287,4.4720564,4.1562634,3.2900283,5,2,1,0,1.012,-3.89147,5.9985094,0,1,6,1,1,4,0,0,0,0.91673976,-0.91673976,0.24893056,0.20268492,117.6338,20.299505,0,0,44.864918,0,0,29.581947,0,0,28.41288,0,0,0,0.8136785,0.24084926,0,0.18632148,0.75915074,0.18632148,195.92813,57.994827,0,44.864918,182.79822,44.864918,0.5,1,0,0,0,0,1,0,0,0,1,0,240.79305,0,0,0,240.79305,0,4,1,1,0,0,0.80000001,2.1672001,0,86.37809,0,18.439579,0,0,2.6429517,0,0,176.25089,6.2376399,0,50.35659,0,2.6429517,39.819687,0,18.439579,172.4527,62.73,0.56650949,4.9068904,2.8137586,7.5130105,240.79305,247.66783,17.047728,0,0,11.365152,167.51526,44.864918,28.41288,229.715,380,17,72
Clc1ccccc1,Chlorobenzene,,3.8699999,108-90-7,16.073965,1,1,0,0,0,0,6,0,12,0,0,7,7,15.900134,1.3250113,0,0,6,1,0,5,0,0,0,0,0,2.2149367,-2.1326063,-0.65560663,0.68532974,2.0845187,-1.9327102,-0.4844422,0.86617982,2.2989411,-1.8024557,-0.45391199,0.90128922,2.4236262,5.886035,0,0,6,12,0,7,1,0,0,6,0,5.112884,4.5206447,3.3867514,4.112884,3.3938468,2.4776304,1.9106836,2.8164966,0,0,0.82661378,4,0,-0.74583143,-0.39442632,0.07002636,1.8085179,-0.54523396,-0.23547041,0.25038514,2.0198426,-0.40136775,-0.19356447,0.26627553,2.1317339,0.25779423,1.0626122,1.0626122,2.5539899,2.5539899,-2.2095332,0,3.288691,3.0630221,0,14,14,1,0,5.1428571,2.34375,1.5,4.3891392,1.9390123,1.1983305,1.2157993,0,0,1,0,2.4979999,-2.11917,3.2256713,0,1,6,1,1,0,0,0,0,0.082244456,-0.082244456,0.7012217,1,79.042473,4.5197463,0,0,0,0,0,0,29.581947,0,0,0,0,0,1,0.26145357,0,0,0.73854643,0,113.14417,29.581947,0,0,83.562218,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,113.14417,0,0,0,113.14417,0,3,0,1,0,0,1,2.3399999,0,0,0,0,0,0,3.5006065,88.215919,0,39.148643,3.1452,0,0,0,3.5006065,0,88.215919,0,39.148643,0,0.86312056,3.8073549,1.7608353,5.2548308,113.14417,130.07162,0,0,0,0,113.14417,0,0,112.559,42,5,30
Clc1nc(NCC)nc(NCC)n1,simazine,,3.5999999,122-34-9,28.001516,1,0,0,1,3,0,6,0,25,2,5,13,5,41.815731,1.6726292,0,0,7,1,0,12,0,5,0,0,0,2.3531728,-2.4568288,-0.53556401,0.51415765,2.3933401,-2.5137906,-0.5917086,0.56107271,2.3969693,-2.182857,-0.29710317,0.6970861,2.6694107,18.818483,4,0.30769232,6,25,0,13,2,4,0.30769232,19,0,9.681798,8.3897476,4.9142137,5.1462646,6.2575502,4.5299077,1.4142135,1.4142135,0,0,0.90006357,8,0,-0.80389863,-0.4516905,0.06333214,2.1420543,-0.98505741,-0.44577527,0.1615649,2.1823103,-0.50821751,-0.20438236,0.18572329,2.4126399,8.0791912,6.3111129,2.7218153,0.35644159,0.35644159,-1.8353314,0,3.8592277,5.2536688,0,14,14,1,0,11.076923,5.671875,3.7037036,9.0929546,4.5724111,2.9401011,3.1982095,5,2,1,0,0.14300001,-3.2370501,5.1315184,0,1,6,1,1,4,0,0,0,0.9139595,-0.9139595,0.24968781,0.20330049,58.816898,40.59901,0,0,44.864918,0,0,29.581947,0,0,28.41288,0,0,0,0.77819914,0.28671184,0,0.22180088,0.71328813,0.22180088,157.41074,57.994827,0,44.864918,144.28082,44.864918,0.5,1,0,0,0,0,1,0,0,0,1,0,202.27565,0,0,0,202.27565,0,4,1,1,0,0,0.76923078,1.3886,0,86.37809,0,36.879158,0,0,2.6429517,0,0,109.59886,5.3164401,0,50.35659,0,2.6429517,39.819687,0,36.879158,105.80067,62.73,0.6193822,4.7004399,2.7099817,7.0866327,202.27565,210.61288,17.047728,0,0,11.365152,128.99786,44.864918,28.41288,201.661,260,15,58
O=C1NCCC1,2-pyrrolidinone,,2.0999999,616-45-5,13.609551,1,1,0,0,1,0,0,0,13,1,2,6,3,20.454231,1.5734024,0,0,4,0,0,7,0,1,1,0,0,2.2356269,-2.4219031,-0.5039835,0.41262397,2.6072671,-2.524698,-0.48087785,0.36757794,2.5895712,-2.1946924,-0.3041096,0.55134887,2.8609173,9.2704487,0,0,0,13,1,6,0,0,0,12,0,4.4057775,3.5295687,2.6213202,2.6986706,2.8938468,2.161231,1.3535534,1.4082483,0,0,0.83392829,3,0,-0.84743094,-0.41714808,0.053093534,2.0343549,-1.1654902,-0.34246147,0.016158475,2.0078773,-0.52240324,-0.21967815,0.14959785,2.2625525,2.0011773,4.6474586,2.5469499,-0.27458835,-0.27458835,-0.22737682,0,1.0135922,2.2958357,0,14,14,1,0,4.1666665,1.6326531,0.97959185,3.1522384,1.1519974,0.64338934,0.60522842,2,1,1,0,-0.405,0.00436,2.3251252,0,1,5,1,1,0,0,0,0,0.5083583,-0.5083583,0.4947387,0.53222632,15.808495,15.808495,20.299505,0,0,12.949531,0,0,0,0,0,5.6825762,13.566921,0,0.61720467,0.22884595,0.22884595,0.3827953,0.77115405,0.15394937,51.916496,19.249496,19.249496,32.199028,64.866028,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,84.115524,0,0,0,84.115524,0,2,0,1,0,0,0,-0.1036,18.01075,5.2587838,23.862217,18.439579,0,0,0,0,37.736813,0,2.22437,23.862217,0,18.01075,0,0,37.736813,23.698362,0,29.1,0.91829586,3.5849626,1.4294733,4.7962174,84.115524,93.593178,13.566921,0,0,5.6825762,51.916496,12.949531,19.249496,85.105995,26,2,26
[O-][n+]1ccc(C#N)cc1,4-cyanopyridine N-oxide,,2.5799999,14906-59-3,16.229172,1,1,0,0,2,0,6,0,13,0,2,9,5,22.595942,1.7381493,0,0,6,0,0,4,0,2,1,0,0,2.242151,-2.1078572,-0.58243626,0.77028394,2.156646,-2.3499482,-0.53807992,0.79390395,2.1623855,-1.8573298,-0.49986199,0.85431087,2.3899109,6.6508279,0,0,6,13,0,9,0,1,0.11111111,6,1,6.6902347,4.6120768,3.309401,4.112884,4.3256984,2.4165957,1.4940169,2.2247448,0,0,0.81791401,6,0,-0.90072781,-0.46024787,0.13453071,1.9017994,-1.4380282,-0.28551793,0.16445385,1.9055616,-0.52767885,-0.21605732,0.24572437,2.133065,3.7696829,3.6557729,3.6557729,1.2173877,1.2173877,-1.7173246,0,4.5859909,3.3368838,0,14,14,1,0,7.1111112,3.2396693,2,4.2673211,1.799033,1.0277987,0.85300571,3,0,1,0,0.551,-0.81095999,3.331465,0,1,6,1,1,1,0,0,0,0.9409799,-0.9409799,0.31145751,0.5834524,0,33.825527,20.299505,0,0,40.59901,0,0,0,0,17.742489,0,0,16.965525,0.55525285,0.26815623,0.13107668,0.44474712,0.73184377,0.31367046,71.867523,34.708015,16.965525,57.564537,94.724045,40.59901,0.5,1,0,0,0,0,1,0,0,0,1,0,129.43207,0,0,0,129.43207,0,3,0,1,0,0,0.22222222,0.19168399,4.0465865,0,0,74.497238,3.185575,0,0,69.71508,0,0,3.0116999,4.0465865,31.059357,26.836138,19.787321,0,69.71508,0,0,49.25,0.7642045,4.1699252,2.2501361,5.9860415,129.43207,141.92078,34.708015,0,0,0,74.424538,20.299505,34.708015,120.111,90,9,40
O=[N+]([O-])c1c(OC)ccc(C)c1,4-methyl-2-nitroanisole,,4.1799998,119-10-8,23.587137,1,1,0,0,0,0,6,0,21,0,0,12,9,34.954453,1.6644977,0,0,8,0,0,9,0,1,3,0,0,2.5549762,-2.2815304,-0.36961424,0.23314866,2.3102224,-2.2515824,-0.1518936,0.31955889,2.4488263,-2.0209603,-0.065407462,0.48012492,2.5641224,13.010863,2,0.16666667,6,21,1,12,1,2,0.16666667,14,0,9.1378279,6.9040093,5.2320509,5.8533711,5.6470656,3.4391615,2.2380338,3.0436769,0,0,0.85117394,6,0,-0.77408981,-0.41976181,-0.058775652,2.1750538,-0.88704824,-0.18708576,0.02804788,2.3082659,-0.49235466,-0.10448436,0.16746144,2.4197829,3.6945009,3.6323829,3.6323829,2.3866611,2.3866611,-2.4674804,0,4.4477944,4.4251928,0,14,14,1,0,10.083333,4.296875,2.4930749,7.3753104,3.043287,1.721254,1.8704321,4,0,1,0,2.1300001,-2.69941,4.3951421,1,1,6,1,1,2,0,0,0,0.855878,-0.855878,0.36156994,0.37614971,45.216946,19.836529,0,44.116947,0,0,6.6995511,18.017035,0,0,0,0,33.931049,2.503756,0.74674791,0.31969973,0.21391743,0.25325209,0.68030024,0.039334662,127.18745,54.451839,36.434803,43.134354,115.86997,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,170.32181,0,0,0,170.32181,0,3,1,1,0,0,0.083333336,1.9118201,10.999887,7.0856161,0,50.935009,3.185575,35.383869,0,52.929554,0,41.326191,4.43854,7.0856161,10.999887,50.935009,8.4290028,2.7567475,52.929554,0,68.709885,55.049999,0.65002245,4.5849624,2.360678,6.8831973,170.32181,185.73407,0,0,0,0,133.88701,36.434803,0,167.164,190,16,56
ON=Cc1ccncc1,4-pyridinealdoxime,,3.74,696-54-8,17.562757,1,1,0,0,3,0,6,0,15,1,4,9,5,25.583809,1.7055873,0,0,6,0,0,6,0,2,1,0,0,2.1326787,-2.1278718,-0.71776307,0.79741955,2.1110227,-2.0679669,-0.66170204,0.85428041,2.1988018,-1.8059431,-0.56798244,0.9522965,2.4392288,7.8792419,1,0.11111111,6,15,1,9,0,1,0.11111111,8,0,6.5270977,4.7283921,3.3867514,4.112884,4.4318519,2.5072887,1.5326921,2.2247448,0,0,0.81791401,6,0,-0.75672954,-0.40635246,0.14929007,1.8844911,-0.77379334,-0.33936706,0.20061685,1.9696193,-0.44942066,-0.22634313,0.26514632,2.1907289,4.694869,4.8360801,2.2358766,0.60881108,0.54876596,-1.1206129,0,4.2108345,3.4563417,0.005345636,12.641078,9.2694864,2.0594969,10.612095,7.1111112,3.9200001,2.3801653,4.6048775,2.3787186,1.354075,1.2170787,3,1,1,0,0.847,0.051929999,3.4839046,0,1,7,1,1,1,0,0,0,0.39759022,-0.39759022,0.32831705,0.60946405,33.825527,40.59901,20.299505,0,0,0,0,0,27.850786,0,0,5.6825762,0,0,0.95569396,0.2614536,0.044306025,0.044306025,0.73854637,0,122.57484,33.533363,5.6825762,5.6825762,94.724045,0,0.5,1,0,0,0,0,1,0,0,0,1,0,128.25742,0,0,0,128.25742,0,3,0,1,0,0,0.33333334,0.8897,0,16.78553,42.818459,0,3.185575,19.399862,0,69.71508,0,0,3.4459801,0,36.18539,25.604103,3.185575,0,69.71508,0,17.214357,45.48,0.7642045,4.1699252,2.3334491,5.9761019,128.25742,141.92078,16.567839,0,0,0,74.424538,20.299505,33.533363,122.127,94,8,38
O=CC=CCCC,2-Hexenal,,4.0500002,6728-26-3,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.5021515,-2.5169516,-0.42425334,0.41720834,2.4550364,-2.3484693,-0.3307592,0.49564523,2.6237359,-2.2651641,-0.26937458,0.52994776,2.711971,11.89007,3,0.5,0,16,2,6,3,3,0.5,14,0,5.5355339,4.5545125,4.1462646,4.5355339,3.4142137,2.517724,2.2820218,2.7071068,0,0,0.6976012,6,0,-0.78881311,-0.31404832,0.005076484,1.9872452,-0.80509049,-0.2211407,0.086248912,2.1211941,-0.52387869,-0.1582457,0.10080548,2.2289286,1.6468718,2.4412506,2.4412506,2.1988089,2.1988089,-1.5191394,0,1.6113269,2.952934,0,14,14,1,0,7,6,6,5.2939663,4.2896795,4.0234241,3.2442026,1,0,1,0,1.732,-1.48016,3.1201973,1,1,1,1,0,3,0,0,0,0.30590656,-0.30590656,0.76467764,0.92562366,76.833931,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.72225773,0.22901624,0.10577026,0.27774227,0.77098376,0.17197201,92.642426,29.375416,13.566921,35.625397,98.89241,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.5416,0,0,44.007435,0,0,0,0,35.286369,37.736813,33.326015,3.0112,23.862217,0,0,0,0,73.023178,0,53.471233,17.07,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,13.566921,0,0,0,92.642426,22.058474,13.566921,98.144997,56,4,22
N(CC)CC,diethylamine,,3.53,109-89-7,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.1906097,-2.5700223,0.02419265,0.042128142,2.4571717,-2.6950135,0.123,0.123,2.4276237,-2.2912982,0.1057,0.1057,2.7274051,12.685277,2,0.5,0,15,0,4,4,2,0.5,15,0,4.1213202,3.9142137,3.4142137,3.4142137,2.4142137,2.1213202,1.4142135,1.4142135,0,0,0.6565755,4,0,-0.85418075,-0.13580735,-0.11787186,1.9573853,-1.152323,-0.037,-0.037,1.9561789,-0.51639658,-0.054299999,-0.054299999,2.1832972,2.1326804,1.0406272,0.74716645,-2.5024748,0.68925273,-0.54189527,0,0,2.3193038,0.99944699,14,3.7429805,1.0047116,4.4713054,5,4,4,5,4,4,4,1,1,1,0,0.58099997,-0.0119,2.3930736,0,1,0,1,0,2,0,0,0,0.21804962,-0.21804962,0.40698567,1,58.816898,40.59901,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.94593096,0.054069057,0.054069057,0.054069057,0.94593096,0,99.415909,5.6825762,5.6825762,5.6825762,99.415909,0,0.5,1,0,0,0,0,1,0,0,0,1,0,105.09849,0,0,0,105.09849,0,2,0,0,0,0,1,0.61580002,18.01075,0,0,36.879158,0,0,0,0,0,66.652031,2.4217701,0,0,18.01075,0,0,0,36.879158,66.652031,12.03,0.90438145,3,1.8464394,4.1464396,105.09849,94.507027,0,0,0,0,99.415909,0,5.6825762,73.139,20,2,14
Oc1ccc(-n2cncc2)cc1,4-(imidazol-1-yl)phenol,,5.75,10041-02-8,24.176344,1,1,0,0,2,0,11,0,20,1,3,12,8,31.909237,1.5954618,0,0,9,0,0,8,0,2,1,0,0,1.8268257,-2.2133338,-0.66570228,0.82220584,2.1792765,-2.0699642,-0.59379447,0.84498137,2.3601105,-1.8775493,-0.54243386,0.98349071,2.510633,12.045656,1,0.07692308,11,21,0,13,0,1,0.07692308,10,0,8.3889055,6.3830929,5.0414519,6.1044478,5.8601732,3.6347096,2.1547005,3.1329932,0,0,0.78737724,7,0,-0.83342665,-0.37927648,0.16733077,2.1214707,-0.80317128,-0.30781153,0.16936485,2.2690873,-0.43461302,-0.22755577,0.29721722,2.4259925,3.2097306,4.5648184,2.7728882,1.6426402,1.7277145,-2.1696205,0,5.7825665,4.6908751,0.18097021,9.6291313,7.649086,1.6501161,0.12298349,8.5917158,3.8062284,2.0408163,5.5901208,2.3669209,1.2242175,1.1026145,3,1,1,0,1.378,-1.3450201,4.6733727,0,1,11,1,2,1,0,0,0,0.69837832,-0.69837832,0.26181877,0.41011888,63.233978,6.6995511,49.057533,24.790518,0,0,0,0,0,0,13.566921,5.6825762,0,0,0.96514422,0.11807256,0.034855783,0.034855783,0.88192743,0,157.3485,19.249496,5.6825762,5.6825762,143.78159,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.03108,0,0,0,163.03108,0,4,0,2,0,0,0.91666669,1.5779001,25.385227,18.684622,0,0,0,0,0,124.54373,0,5.2434282,4.5228801,0,44.069847,0,5.2434282,2.7567475,121.78698,0,0,38.049999,0.68129086,4.7004399,2.5812263,6.8355036,163.03108,193.18822,5.6825762,0,0,0,118.99106,24.790518,19.249496,160.17599,199,13,60
Cc1c(C)nc2c(n1)cccc2,2 3-dimethylquinoxaline,,3.1099999,2379-55-7,26.46793,1,1,0,0,2,0,10,0,22,0,2,12,10,29.668934,1.3485879,0,0,10,0,0,10,0,2,0,0,0,2.0104208,-2.2841582,-0.51014549,0.52988893,2.2844648,-2.1989391,-0.4178879,0.64003986,2.3808293,-2.0258315,-0.36303765,0.71910238,2.5573947,13.57207,0,0,11,23,0,13,1,0,0,12,0,8.552042,7.2038283,6.309401,7.1378284,5.7708569,3.9717774,3.0773504,4.1378636,0,0,0.73297548,6,0,-0.73624718,-0.35915124,0.000714296,2.2046685,-0.72575432,-0.2546936,0.099542208,2.3242681,-0.48017091,-0.17581031,0.15721919,2.5050957,4.0087895,3.2039924,3.2039924,1.9407356,1.946431,-2.5814586,0,5.2705536,4.8964157,0.013551819,14,8.8620768,1.0743858,0.00813436,8.5917158,3.3950617,1.7013233,5.8155122,2.2061985,1.0703205,1.0691812,2,0,1,0,2.14133,-1.31086,4.930182,0,1,11,1,2,0,0,0,0,0.49391678,-0.49391678,0.19940729,0.5,63.233978,85.615105,0,0,0,0,0,0,0,0,0,11.365152,0,0,0.92906278,0.070937216,0.070937216,0.070937216,0.92906278,0,148.84908,11.365152,11.365152,11.365152,148.84908,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,160.21423,0,0,0,160.21423,0,4,0,2,0,0,0.5,2.24664,0,33.57106,0,0,5.513495,0,0,74.861008,0,66.652031,4.9011998,0,33.57106,0,5.513495,4.2882738,70.572739,0,66.652031,25.780001,0.68129086,4.7004399,2.3568139,6.8731217,160.21423,202.08588,11.365152,0,0,0,148.84908,0,11.365152,158.20399,182,17,62
O=C(O)Cc1ccc(N)cc1,4-aminophenylacetic acid,,3.0799999,1197-55-3,22.785137,1,1,0,0,2,0,6,0,20,3,5,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2054572,-2.3083177,-0.60465723,0.6208837,2.3373048,-2.3553476,-0.52291113,0.67029989,2.379498,-2.0272651,-0.43623596,0.76830989,2.607094,10.136863,2,0.18181819,6,20,1,11,2,2,0.18181819,13,0,8.2675848,5.9493198,4.5165076,5.2675848,5.1815405,3.24488,2.5284741,3.4494898,0,0,0.8249982,7,0,-0.81300473,-0.45044085,0.093541197,2.1203487,-1.3342768,-0.34044513,0.12770256,2.2224867,-0.4592329,-0.23192221,0.20740628,2.4098535,3.2391355,7.3889804,1.9081581,0.61437541,0.73325098,-1.2517604,0,4.2642274,4.220448,-0.9934938,4.8161635,14,1.040024,3.0016878,9.090909,4.1326532,3.2653062,6.1692924,2.6813617,2.0340402,1.5038276,3,3,1,0,0.99900001,-1.1366301,4.215095,1,1,6,1,1,2,0,0,0,0.52806091,-0.52806091,0.57916009,0.49469072,31.616989,6.6995511,15.808495,0,0,0,14.708499,33.825527,0,31.30941,0,0,13.566921,0,0.80834824,0.53344393,0.091957055,0.19165178,0.46655607,0.099694714,119.25997,78.701859,13.566921,28.275419,68.833534,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.5354,0,0,0,147.5354,0,4,0,1,0,0,0.63636363,0.89586997,32.897186,7.7454643,23.862217,25.385227,3.185575,18.868406,0,70.572739,0,2.7567475,4.21942,23.862217,0,25.385227,3.185575,2.7567475,122.33833,7.7454643,0,63.32,0.68403846,4.4594316,2.5872664,6.5690522,147.5354,172.23431,0,0,0,17.742489,87.950562,14.708499,44.876331,151.16499,166,11,50
O=[N+]([O-])c1c(O)cccc1,2-Nitrophenol,,3.53,88-75-5,17.399965,1,1,0,0,1,0,6,0,15,1,2,10,7,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.4522195,-2.127727,-0.63561308,0.69078392,2.2249188,-2.0075336,-0.5478794,0.75403023,2.3849325,-1.8739637,-0.49112445,0.83688265,2.4615264,6.7220349,1,0.1,6,15,1,10,0,1,0.1,8,0,7.5604777,5.0203247,3.309401,3.9831276,4.7152143,2.6397123,1.8273503,2.6498299,0,0,0.92399454,5,0,-0.73815262,-0.43895987,0.11644185,1.9949198,-0.80970997,-0.25817806,0.15567772,2.1455317,-0.49079698,-0.21168457,0.23721187,2.2371597,3.6042497,4.3191743,2.0798719,1.6004971,1.4304138,-1.7317758,0,4.447443,3.5163743,-0.74676037,6.5303507,14,1.7609727,0.81878394,8.1000004,3.4082839,1.9911112,5.5139828,2.2070715,1.2370057,1.2169753,4,1,1,0,1.531,-1.8131599,3.4237249,1,1,6,1,1,1,0,0,0,0.69996387,-0.69996387,0.44697899,0.36893743,47.425484,19.836529,0,8.458519,0,0,6.6995511,0,0,0,13.566921,0,33.931049,0,0.68725979,0.36559945,0.26117271,0.31274021,0.63440055,0.051567517,89.287453,47.497971,33.931049,40.6306,82.420082,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.91805,0,0,0,129.91805,0,3,1,1,0,0,0,1.3004,25.385227,7.0856161,0,50.935009,0,0,0,70.572739,0,8.0001755,3.47612,7.0856161,25.385227,50.935009,5.2434282,2.7567475,70.572739,0,0,66.050003,0.72192812,4.321928,2.1508632,6.3392239,129.91805,145.09825,0,0,0,0,82.420082,33.931049,13.566921,139.11,114,12,46
Brc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1,2 4-Dinitrobromobenzene,,5,584-48-5,21.018379,1,1,0,0,0,0,6,0,16,0,0,13,9,33.735336,2.1084585,0,1,6,0,0,3,0,2,4,0,0,2.5624354,-2.0783215,-0.57843786,0.64433098,2.2849977,-2.0229199,-0.379379,0.84587455,2.3981519,-1.873899,-0.33416462,0.91670072,2.4960356,7.0816212,2,0.15384616,6,16,2,13,1,2,0.15384616,8,0,10.008072,7.7234321,3.2320509,3.8533711,6.0197444,3.8975248,1.7380339,2.4663265,0,0,1.239679,6,0,-0.67804885,-0.41832727,0.066984504,2.0787399,-0.81282413,-0.17877163,0.27338237,2.2066581,-0.49541071,-0.13932878,0.38641259,2.3144972,5.9069409,2.8554873,2.8554873,2.9903142,2.9903142,-3.4570041,0,5.5631409,4.6083703,0,14,14,1,0,11.076923,4.4814816,2.7210884,9.3400888,3.7203922,2.2292681,2.6729841,6,0,1,0,2.609,-4.0557299,4.4866414,1,1,6,1,1,2,0,0,0,1.075766,-1.075766,0.2790035,0.24010378,15.808495,23.864563,2.2522078,15.808495,0,6.6995511,6.6995511,43.624847,0,0,0,0,67.862099,0,0.55502528,0.61048663,0.37160316,0.44497472,0.3895134,0.073371574,101.35861,111.48695,67.862099,81.2612,71.132858,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,182.61981,0,0,0,182.61981,0,3,1,1,0,0,0,2.2655001,0,14.171232,0,101.87002,0,3.0551045,0,52.929554,0,51.46759,4.74508,14.171232,0,104.92512,0,5.513495,52.929554,0,45.954094,91.639999,0.6193822,4.7004399,2.4961061,7.1105013,182.61981,196.80902,0,0,0,0,114.75771,67.862099,0,247.004,240,18,62
Clc1c(Cl)cccc1-c1ccccc1,2 3-Dichlorobiphenyl,,7.1199999,16605-91-7,30.814344,0,0,1,1,0,0,12,0,22,0,0,14,14,29.087946,1.3221793,0,0,12,2,0,8,0,0,0,0,0,1.9582384,-2.2317247,-0.64846647,0.6737119,2.1995525,-2.011755,-0.45653036,0.81056893,2.4386449,-1.8825406,-0.4293949,0.85431087,2.5576196,9.5856562,1,0.06666667,12,23,0,15,1,1,0.06666667,11,0,9.9662552,8.8865891,6.6188021,7.9662552,6.7876935,5.0385938,3.9047005,5.6329932,0,0,0.85282153,7,0,-0.75285172,-0.38881132,0.066343717,2.1894715,-0.54629976,-0.22239044,0.25364509,2.4194233,-0.40270561,-0.18227169,0.26660275,2.5295758,0.49385327,1.779211,1.779211,4.9962215,4.9962215,-4.6899362,0,6.7576265,5.9804153,0,14,14,1,0,10.515555,4.6799998,2.3431952,9.0534515,3.9792001,1.9733061,2.5732496,0,0,1,0,5.046,-5.27984,6.1610761,0,1,12,1,2,1,1,0,0,0.16272978,-0.16272978,0.41908437,0.50000101,130.88504,9.0394926,0,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.29717395,0,0,0.70282602,0,199.08842,59.163895,0,0,139.92453,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,199.08842,0,0,0,199.08842,0,4,0,2,0,0,0,4.6603999,0,0,0,0,0,0,7.0012131,147.51663,0,78.297287,6.1897998,0,0,0,7.0012131,6.37115,141.14548,0,78.297287,0,0.61744827,4.9068904,2.6093893,7.3213534,199.08842,252.14888,0,0,0,0,199.08842,0,0,223.10199,291,20,70
Sc1cc(OC)c(OC)cc1,3 4-Dimethoxythiophenol,,4.7199998,700-96-9,25.25193,1,1,0,0,2,0,6,0,21,0,2,11,8,33.019386,1.5723517,0,0,8,0,0,10,0,0,2,0,1,2.450489,-2.2919996,-0.5935179,0.45314816,2.2441947,-2.2773776,-0.5426296,0.57215095,2.442363,-2.0076752,-0.34809265,0.69771814,2.5438948,17.044069,2,0.18181819,6,21,0,11,1,2,0.18181819,15,0,8.2675848,7.3901882,5.2320509,5.8533711,5.2743869,3.633599,1.7380339,2.4663265,0,0,0.84291524,6,0,-0.78352511,-0.43339813,-0.055264615,2.0895522,-0.88998067,-0.35245445,0.0921207,2.2870042,-0.48455316,-0.15415081,0.11054023,2.3866165,2.6061692,4.6675348,3.2156727,1.6801032,1.6910689,-2.1004953,0,3.6584134,4.6282287,-0.72096622,6.5877419,14,1.8076695,0.76095802,9.090909,4.1326532,2.2145329,8.3703175,3.7708838,2.0044858,2.8694086,2,0,1,0,2.09374,-2.5036199,4.7637329,0,1,6,1,1,2,0,0,0,0.70206147,-0.70206147,0.25814721,0.46394217,51.610085,0,16.917038,71.316856,0,0,0,0,31.384512,0,0,0,0,5.0075121,0.97158635,0.20649596,0.028413674,0.028413674,0.79350406,0,171.2285,36.392025,5.0075121,5.0075121,139.84398,0,0.5,1,0,0,0,0,1,0,0,0,1,0,176.23601,0,0,0,176.23601,0,3,1,1,0,0,1,1.9924999,21.999775,0,0,0,0,72.318466,0,52.929554,46.107109,10.486856,4.6799002,0,21.999775,1.5507339,10.486856,0,52.929554,0,116.87485,57.259998,0.68403846,4.4594316,2.3361123,6.6155171,176.23601,189.99776,5.0075121,0,0,0,139.84398,31.384512,5.0075121,170.23199,152,14,50
ClC(Cl)(Cl)SN1C(=O)C2C(C1=O)CC=CC2,captan,,6.3000002,133-06-2,33.318344,0,0,1,1,2,0,0,0,24,0,2,16,9,50.754887,2.1147869,0,0,9,3,0,8,0,1,2,0,1,2.0954227,-2.5998623,-0.56364614,0.45445603,2.752584,-2.576133,-0.47929123,0.69818717,2.7410445,-2.3723145,-0.37394989,0.72619832,2.9979081,16.181656,1,0.05882353,0,25,3,17,3,2,0.11764706,22,0,11.922285,11.11375,5.2236147,5.6378284,7.3996654,6.5934072,2.8770101,3.3164966,2,2,1.0975432,7,0,-0.76439458,-0.41598278,0.019637164,2.4925301,-0.95586962,-0.32521108,0.26173568,2.5226321,-0.51129073,-0.20118521,0.4253,2.7543063,4.9187875,3.1270494,3.1270494,3.2556458,3.2556458,-4.2596707,0,2.7555768,6.3373685,0,14,14,1,0,12.456747,4.3491125,2.4882813,14.613858,5.1579132,2.9750369,4.7110634,3,0,1,0,2.6110799,-3.69225,6.6023502,1,1,10,1,2,1,0,0,0,1.0309854,-1.0309854,0.24907538,0.26286131,54.970417,4.4170794,0,0,25.899061,0,0,31.616989,88.745842,0,0,0,27.133842,0,0.77217901,0.63362241,0.1165627,0.22782098,0.36637759,0.11125828,179.75032,147.49667,27.133842,53.032902,85.28656,25.899061,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,232.78323,0,0,0,232.78323,0,4,1,2,0,0,0.375,2.9135001,0,12.036128,47.724434,0,8.8215923,0,0,35.286369,37.736813,149.42696,6.5089002,47.724434,1.5185606,8.8215923,0,0,73.023178,10.517568,149.42696,37.380001,0.56510133,5.0874629,2.6690199,7.7233143,232.78323,266.53073,27.133842,0,0,0,156.3969,49.252491,27.133842,300.59299,405,24,86
Sc1cc(C)ccc1,m-Methylthiophenol,,4.5999999,108-40-7,20.554344,1,1,0,0,0,0,6,0,16,0,0,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,0,0,1,2.3050578,-2.2806017,-0.58306336,0.64138651,2.2225769,-2.1151814,-0.48172161,0.74314255,2.4015777,-1.984512,-0.44334474,0.78755051,2.5414331,11.025656,0,0,6,16,0,8,1,0,0,10,0,5.9831276,5.651042,4.309401,4.9831276,3.7876937,2.9921875,2.3213673,3.2103434,0,0,0.77352607,4,0,-0.75975579,-0.36333004,0.070015833,1.9853339,-0.60393965,-0.24651261,0.1517549,2.1741176,-0.47893533,-0.13238178,0.17625746,2.3042305,0.58023161,2.1501794,0.6826629,2.4674096,2.4617102,-2.3477213,0,3.3187535,3.7680426,-0.74186432,6.5415235,14,1.7702094,0.80736792,6.125,2.52,1.8,5.4472318,2.1986763,1.5443084,1.4970876,0,0,1,0,2.73,-2.87678,3.9017854,0,1,6,1,1,0,0,0,0,0.076285735,-0.076285735,0.46364936,0.66491485,81.018532,0,0,0,0,0,0,18.017035,31.384512,0,0,0,0,0,1,0.37878788,0,0,0.62121212,0,130.42007,49.401546,0,0,81.018532,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,130.42007,0,0,0,130.42007,0,3,1,1,0,0,0,2.28372,0,0,0,0,3.185575,1.5507339,0,70.572739,46.107109,33.326015,3.8432,0,0,1.5507339,3.185575,0,70.572739,0,79.433128,38.799999,0.8112781,4,1.892153,5.6637831,130.42007,150.14749,0,0,0,0,99.035568,31.384512,0,124.207,61,7,36
O=C(O)CC1CCC(CCCCC)CC1,4-n-pentylcyclohexylethanoic acid,,4.52,84219-03-4,40.487034,0,0,1,2,2,0,0,0,39,2,4,15,12,45.98587,1.1791248,0,0,13,0,0,24,0,0,2,0,0,2.0720212,-2.8469455,-0.51363242,0.48405123,2.7917252,-2.7206032,-0.44030812,0.48151234,2.9212642,-2.5943918,-0.340574,0.61055189,3.0444479,27.194967,6,0.40000001,0,39,1,15,5,6,0.40000001,38,0,11.096012,9.8741236,9.0186615,9.0960121,7.2195454,6.437881,6.01015,6.0648446,0,0,0.73775512,11,0,-0.80226684,-0.36459517,0.05218697,2.7545011,-0.87271994,-0.26026303,0.07337936,2.8737819,-0.53500009,-0.20968226,0.15781444,2.9708176,2.2691078,5.1442175,2.3339007,4.4599571,4.5539699,-4.1890244,0,0.95450711,6.2255397,-0.99065298,4.974751,14,1.0544075,2.7856982,13.066667,7.3024693,5.5844874,12.262413,6.8199782,5.1949944,5.5752931,2,1,1,0,4.1539998,-4.8456702,6.2985353,0,1,6,1,1,8,0,0,0,0.41091272,-0.41091272,0.73365128,0.63662475,160.29349,15.808495,0,0,0,0,14.708499,76.833931,0,13.566921,0,0,13.566921,0,0.8702631,0.12449896,0.062249482,0.1297369,0.87550104,0.067487419,189.6689,27.133842,13.566921,28.275419,190.81049,14.708499,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,217.94432,0,0,0,217.94432,0,6,0,1,0,0,0,3.8478,0,7.7454643,23.862217,25.385227,8.8215923,0,0,0,169.81564,33.326015,6.1842799,23.862217,0,34.206818,0,0,169.81564,7.7454643,33.326015,37.299999,0.56650949,4.9068904,3.2044373,7.4456873,217.94432,255.0182,0,0,0,0,176.10197,14.708499,27.133842,212.33299,446,16,66
C(c1cnccc1)c1ccccc1,3-benzylpyridine,,5.0100002,620-95-1,29.554724,1,1,0,0,1,0,12,0,24,0,1,13,12,28.965803,1.2069085,0,0,12,0,0,11,0,1,0,0,0,1.7073818,-2.3480694,-0.60285556,0.66998035,2.3113284,-2.2483478,-0.5061844,0.76576006,2.4209189,-2.0513635,-0.46719441,0.81308687,2.6133182,13.345277,2,0.14285715,12,25,0,14,2,2,0.14285715,13,0,8.9328747,7.3504729,6.9032593,8.2257681,6.4494896,4.3782053,3.8618073,5.4494896,0,0,0.69745237,8,0,-0.76035327,-0.36549512,0.078765832,2.2293291,-0.72480583,-0.25817207,0.15575936,2.36129,-0.46678036,-0.2055646,0.18201724,2.5258603,2.0920315,3.1774278,3.1774278,2.8696907,2.8793397,-3.145515,0,6.1279697,5.418551,0.022270499,14,8.6424885,1.1126544,0.01342696,9.5510206,5.0242214,3,6.2909389,3.1797371,1.83456,1.5387331,1,0,1,0,2.8919001,-1.92967,5.5454354,0,1,12,1,2,2,0,0,0,0.26969603,-0.26969603,0.36656874,0.89967191,18.017035,56.407505,0,0,0,0,0,97.059509,0,0,0,5.6825762,0,0,0.96792525,0.57991785,0.032074757,0.032074757,0.42008218,0,171.48405,102.74208,5.6825762,5.6825762,74.424538,0,0.5,1,0,0,0,0,1,0,0,0,1,0,177.16663,0,0,0,177.16663,0,4,0,2,0,0,1,2.67237,0,16.78553,0,0,6.37115,18.868406,0,157.931,0,0,5.3484998,0,16.78553,0,6.37115,0,176.79941,0,0,12.89,0.64772749,4.8073549,2.7657692,7.0620117,177.16663,226.73807,5.6825762,0,0,0,171.48405,0,5.6825762,169.22699,264,14,62
BrCC(CO)(C)C,3-Bromo-2 2-dimethyl-1-propanol,,3.6500001,40894-00-6,19.986723,1,1,0,0,1,0,0,0,18,1,2,7,6,25.395262,1.4108479,0,1,5,0,0,11,0,0,1,0,0,3.3604352,-2.6674163,-0.002837909,0.044612776,2.6439657,-2.6608105,0.10748092,0.27609462,2.6830492,-2.4226072,0.1057,0.32163486,2.8963115,13.315277,2,0.33333334,0,17,0,6,4,2,0.33333334,17,0,5.9142137,6.325388,3.9142137,3.9142137,3.1213202,3.4120648,1.7071068,1.7071068,0,0,1.1167722,4,0,-0.79934782,-0.20933656,-0.11538722,2.1964815,-0.88172597,-0.083623521,-0.02452313,2.2659864,-0.52773166,-0.058951963,0.059768569,2.43523,1.6729549,2.8170266,1.6911541,1.6526388,1.6526397,-1.3012905,0,0,3.2218485,-3.04E-06,12.517375,14,1.0000416,1.81E-06,7,2.34375,2.6666667,9.9318075,3.5381751,4.3016829,5.0200677,1,1,1,0,1.5549999,-1.08684,3.4099565,1,1,0,1,0,2,0,0,0,0.30109623,-0.30109623,0.60709,0.73198706,58.816898,15.852162,0,22.058474,0,0,0,0,43.624847,0,0,13.566921,0,0,0.91185695,0.37156981,0.088143073,0.088143073,0.62843019,0,140.35239,57.191769,13.566921,13.566921,96.727539,0,0.5,1,0,0,0,0,1,0,0,0,1,0,153.91931,0,0,0,153.91931,0,2,1,0,0,0,1,1.3997999,25.385227,0,0,39.664192,0,0,0,0,0,112.60612,3.46608,0,25.385227,0,0,0,0,39.664192,112.60612,20.23,0.80309099,3.5849626,1.7723389,5.2655835,153.91931,139.65068,0,0,0,0,140.35239,0,13.566921,167.04599,44,6,28
Cc1nccc(C)c1,2 4-lutidine,,3.77,108-47-4,19.421137,1,1,0,0,1,0,6,0,17,0,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3050578,-2.2990623,-0.2648434,0.27598587,2.2599862,-2.177237,-0.1964893,0.34424922,2.3875203,-2.0213463,-0.10845374,0.46505135,2.5462823,11.158863,0,0,6,17,0,8,1,0,0,11,0,5.9831276,5.1792645,4.7320509,5.276021,3.7876937,2.6811645,2.1993587,2.8794453,0,0,0.69027025,4,0,-0.75579596,-0.27662796,-0.081458464,2.0205331,-0.7304486,-0.18811625,-0.01332865,2.1409554,-0.48526204,-0.1229386,0.065153733,2.2992387,2.1189487,2.1719978,2.1719978,1.6846687,1.7765163,-1.7332916,0,3.0630116,3.4144111,0.19325146,14,7.6206155,1.6337916,0.12802236,6.125,2.52,1.8,4.2847099,1.6582423,1.1215943,0.88813591,1,0,1,0,1.6098,-0.91404998,3.4878969,0,1,6,1,1,0,0,0,0,0.26729554,-0.26729554,0.36709502,0.92840803,61.02544,56.407505,0,0,0,0,0,2.2085397,0,0,0,5.6825762,0,0,0.95465696,0.062965691,0.045343056,0.045343056,0.93703431,0,119.64149,7.8911157,5.6825762,5.6825762,117.43295,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,125.32406,0,0,0,125.32406,0,3,0,1,0,0,1,1.69844,0,16.78553,0,0,5.9423227,0,0,52.500725,0,66.652031,3.3710999,0,16.78553,0,5.9423227,0,52.500725,0,66.652031,12.89,0.8112781,4,1.892153,5.6637831,125.32406,142.09508,5.6825762,0,0,0,119.64149,0,5.6825762,107.156,61,7,36
N#CCCN1CCOCC1,4-morpholinepropionitrile,,2.3699999,4542-47-6,23.323517,1,0,0,1,3,0,0,0,22,0,3,10,6,33.436462,1.5198392,0,0,7,0,0,12,0,2,1,0,0,2.0220304,-2.7138696,-0.1576827,0.057243191,2.6387339,-2.821202,-0.054830704,0.123,2.5408974,-2.4478948,0.1057,0.13701762,2.8926115,17.674484,2,0.2,0,22,0,10,3,3,0.30000001,21,1,7.2342043,6.0453162,4.7426405,4.9497476,4.9318519,3.6031938,1.8535534,2,0,0,0.77555466,7,0,-0.84580857,-0.33904362,-0.10275681,2.3206141,-0.95819646,-0.28827065,-0.037,2.2682593,-0.5157131,-0.10120989,-0.054299999,2.5416522,5.2457914,4.3210368,4.3210368,-0.18703994,-0.13681965,-0.67917097,0,1.0982993,3.8324673,0.10933766,14,7.9109435,1.4121711,0.069029845,8.1000004,4.7603307,3.1111112,6.9106059,3.9818959,2.5604765,2.7517314,3,0,1,0,-0.69099998,-0.0392,3.9639201,0,1,6,1,1,5,0,0,0,0.81413478,-0.81413478,0.19589952,0.43090326,0,40.59901,56.407505,44.116947,0,0,0,0,0,0,17.742489,0,0,2.503756,0.98448437,0.12546496,0.015515651,0.015515651,0.87453502,0,158.86595,20.246246,2.503756,2.503756,141.12347,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,161.36972,0,0,0,161.36972,0,4,0,1,0,0,1,0.23228399,0,3.1243138,10.999887,144.83235,0,0,0,0,18.868406,0,3.7488999,10.999887,34.18367,0,16.601746,0,18.868406,97.171249,0,36.259998,0.72192812,4.321928,2.5657051,6.2731547,161.36972,165.15923,20.246246,0,0,0,120.82396,20.299505,20.246246,140.186,133,9,42
Cc1c(C)ccnc1,3 4-lutidine,,4.0999999,583-58-4,19.421137,1,1,0,0,1,0,6,0,17,0,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3570278,-2.3301756,-0.26223025,0.27467182,2.2854075,-2.1985106,-0.19101337,0.37995028,2.4196422,-2.0496686,-0.076311298,0.44649267,2.5758035,11.158863,0,0,6,17,0,8,1,0,0,11,0,5.9831276,5.1792645,4.7320509,5.276021,3.8045304,2.6770813,2.1606836,2.8045304,0,0,0.69027025,4,0,-0.7578153,-0.28294024,-0.082997799,2.0404615,-0.72495538,-0.20376289,0.016520726,2.1643021,-0.47903469,-0.11230972,0.058888353,2.3197827,2.101958,2.1725097,2.1725097,1.7680842,1.7825792,-1.7327622,0,3.0630107,3.4144111,0.033252902,14,8.4634829,1.1570501,0.020161306,6.125,2.52,1.4876033,4.2847099,1.6582423,0.92693746,0.88813591,1,0,1,0,1.6088001,-0.76112998,3.4922352,0,1,6,1,1,0,0,0,0,0.27205268,-0.27205268,0.36220434,0.89199203,74.625397,40.59901,0,0,0,0,0,4.4170794,0,0,0,5.6825762,0,0,0.95465696,0.080588318,0.045343056,0.045343056,0.91941166,0,119.64149,10.099655,5.6825762,5.6825762,115.2244,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,125.32406,0,0,0,125.32406,0,3,0,1,0,0,0.75,1.69844,0,16.78553,0,0,6.37115,0,0,52.071899,0,66.652031,3.3710999,0,16.78553,0,6.37115,0,52.071899,0,66.652031,12.89,0.8112781,4,1.8352377,5.6729054,125.32406,142.09508,5.6825762,0,0,0,119.64149,0,5.6825762,107.156,60,8,36
Clc1c(Cl)c(Cl)cc(O)c1Cl,2 3 4 5-tetrachlorophenol,,6.0500002,4901-51-3,21.415586,0,0,1,1,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,4,0,2,0,0,1,0,0,2.6751878,-2.1064537,-0.68798548,0.66250193,2.1603537,-1.8840098,-0.25498715,1.1678703,2.4421494,-1.7815902,-0.25636414,1.122993,2.4948466,3.8664141,0,0,6,13,0,11,1,0,0,7,0,8.5938578,8.0601377,3.0773504,3.5938582,5.036581,4.0687437,1.5773503,2.1498299,0,0,1.1857121,5,0,-0.7536906,-0.41357237,0.021577787,1.8917385,-0.76159233,-0.096089393,0.62103862,2.1952019,-0.42719531,-0.054103795,0.57178938,2.2382512,1.9446245,2.0718396,0.32282346,4.1229372,4.1338181,-3.9687436,0,4.0342236,4.5570993,-0.040156923,8.3784399,14,1.1834602,0.02443409,9.090909,3.1640625,1.6,12.139036,4.3515167,2.2579994,4.8021107,1,1,1,0,3.9949999,-3.9600899,4.6652713,0,1,6,1,1,0,0,0,0,0.51029468,-0.51029468,0.28037125,0.37038818,15.808495,18.078985,8.458519,0,0,0,0,0,118.32779,0,13.566921,0,0,0,1,0.75696838,0,0,0.24303161,0,174.24071,131.89471,0,0,42.346001,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,174.24071,0,0,0,174.24071,0,3,0,1,0,0,0,4.0057998,25.385227,0,0,0,0,0,14.002426,17.643185,0,161.838,4.8146801,0,25.385227,0,19.245853,0,17.643185,0,156.59457,20.23,0.68403846,4.4594316,2.1073608,6.6431947,174.24071,193.87251,0,0,0,0,160.67378,0,13.566921,231.89299,140,17,54
O=CCCCC,Valeraldehyde,,3.1500001,110-62-3,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.366889,-2.5695698,-0.15713541,0.033870585,2.5311272,-2.4333005,-0.062084936,0.123,2.6741979,-2.3275509,0.036070101,0.1057,2.775985,11.89007,3,0.60000002,0,15,1,5,4,3,0.60000002,14,0,4.8284273,4.1069188,3.6986706,3.8284271,2.9142137,2.3510573,2.115355,2.2071068,0,0,0.70608479,5,0,-0.78978026,-0.22212556,-0.12612942,2.0262723,-0.80803144,-0.18335183,-0.037,2.1399624,-0.52807879,-0.099733651,-0.054299999,2.2414808,1.6185127,2.3372753,2.3372753,1.5017909,1.5017909,-1.0325773,0,0.6898253,2.5446484,0,14,14,1,0,6,5,5.3333335,5.03652,4.0214376,4.1069999,3.375675,1,0,1,0,1.53,-0.86265999,2.6916287,0,1,0,1,0,3,0,0,0,0.28829727,-0.28829727,0.71934009,1,61.02544,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.68321532,0.12063847,0.12063847,0.31678471,0.87936151,0.19614623,76.833931,13.566921,13.566921,35.625397,98.89241,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,1,0,0,0,1,1.3755,0,0,44.007435,0,0,0,0,0,56.605217,33.326015,2.5589001,23.862217,0,0,0,0,56.605217,0,53.471233,17.07,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,86.133995,35,3,18
ClC(C(=O)OC)C(=O)C,methyl-2-chloro acetoacetate,,4.96,4755-81-1,18.053551,1,1,0,0,2,0,0,0,16,0,2,9,4,27.983988,1.7489992,0,0,5,1,0,7,0,0,3,0,0,3.6298389,-2.2888141,-0.24645242,0.052962754,2.450891,-2.4633422,-0.099985532,0.30146641,2.3156495,-2.0637128,0.044302683,0.32155821,2.6778502,11.904449,2,0.25,0,15,2,8,3,3,0.375,13,0,7.4391575,5.9359884,3.5773504,3.7320509,4.091423,2.7526248,1.0773503,1.2440169,1,1,0.99407059,5,0,-0.74743712,-0.41997057,-0.10703725,1.9423203,-0.92038512,-0.28306183,-0.007747689,1.8706725,-0.48247647,-0.13749784,0.10624033,2.1747332,4.0182157,4.5545721,4.5545721,1.1335404,1.1337177,-1.3500494,0,1.6451975,3.267916,-0.003730335,9.3769894,10.346772,1.0314416,0.002764378,9,3.9200001,2.8800001,8.5396843,3.6925101,2.6938887,3.5036521,3,0,1,0,0.41499999,-1.1027,3.4039235,1,1,0,1,0,2,0,0,0,0.95025647,-0.95025647,0.30952764,0.31296593,0,29.408449,0,44.116947,4.5197463,14.708499,0,0,29.581947,0,0,0,29.637598,0,0.6784575,0.389671,0.19501859,0.32154253,0.61032897,0.12652393,103.10735,59.219543,29.637598,48.865845,92.753647,19.228245,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,151.97319,0,0,0,151.97319,0,3,1,0,0,0,0.22222222,0.3558,0,13.433075,63.45015,0,0,35.383869,0,0,0,72.474655,3.2337999,58.724319,0,0,4.7258277,0,0,13.433075,107.85853,43.369999,0.71696228,4,2.17136,6.0152125,151.97319,144.36098,27.133842,0,0,0,99.168571,25.670774,27.133842,150.56099,92,10,36
Brc1ccc(CC#N)cc1,4-bromophenylacetonitrile,,6.1100001,16532-79-9,22.230759,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,1,8,0,0,6,0,1,0,0,0,2.1749735,-2.2506418,-0.57830667,0.5596509,2.2591069,-2.1721137,-0.44798514,0.80591482,2.3704417,-1.9710298,-0.2452957,0.85431087,2.548502,8.5092421,1,0.1,6,16,0,10,2,2,0.2,9,1,7.3973413,6.9276824,4.5165076,5.3973413,4.8256984,3.7340612,2.5284741,3.5412414,0,0,0.9999333,7,0,-0.74258083,-0.38607156,0.080804005,2.0010381,-0.70082253,-0.26386139,0.19467983,2.1645825,-0.46076599,-0.18303171,0.3297886,2.3153794,2.149426,2.8015532,2.8015532,2.7192945,2.7192945,-2.8210852,0,4.2789779,4.2923975,0,14,14,1,0,8.1000004,4,2.6508875,6.909225,3.3451443,2.1811697,2.3112354,1,0,1,0,2.4519999,-2.88767,4.5600739,0,1,6,1,1,2,0,0,0,0.25697505,-0.25697505,0.51230091,0.7608254,33.869198,20.299505,15.808495,0,0,0,0,77.450378,0,0,17.742489,0,0,0,1,0.57633245,0,0,0.42366755,0,165.17006,95.192871,0,0,69.977196,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.17006,0,0,0,165.17006,0,4,0,1,0,0,0.2,2.5151539,0,0,0,47.661102,3.185575,21.92351,0,70.572739,0,45.954094,4.3459001,0,31.059357,3.0551045,19.787321,0,89.441139,0,45.954094,23.790001,0.72192812,4.321928,2.4925668,6.2827125,165.17006,190.01167,17.742489,0,0,0,127.12807,20.299505,17.742489,196.047,127,10,44
Oc1c(O)cccn1,2 3-dihydroxypyridine,,2.6199999,16867-04-2,14.837965,1,1,0,0,3,0,6,0,13,2,5,8,4,22.886435,1.7604951,0,0,5,0,0,5,0,1,2,0,0,2.3570278,-2.1152446,-0.70617336,0.74071264,2.1067326,-1.9707155,-0.7084713,0.73725647,2.3233421,-1.8204579,-0.52981073,0.88197029,2.3943837,6.7860351,0,0,6,13,0,8,0,0,0,7,0,5.9831276,4.0736914,2.7320509,3.2760208,3.8045304,2.134361,1.2053418,1.7415817,0,0,0.88975626,4,0,-0.74598587,-0.47433174,0.19742773,1.832096,-0.76656908,-0.34324086,0.14619775,2.0099823,-0.43316045,-0.23917404,0.27225268,2.105021,3.6328773,5.643548,1.3392981,0.012655202,0.12905623,-0.62669593,0,3.4404013,2.9165061,-0.20802782,7.5805855,12.956251,1.8044527,2.8593447,6.125,2.52,1.4876033,4.2847099,1.6582423,0.92693746,0.88813591,3,2,1,0,0.461,0.2859,2.8829246,0,1,6,1,1,0,0,0,0,0.5694418,-0.5694418,0.41825953,0.38036177,31.616989,0,20.299505,8.458519,12.949531,0,0,0,0,0,27.133842,5.6825762,0,0,0.82445884,0.3091777,0.05353801,0.17554115,0.6908223,0.12200314,87.508858,32.816418,5.6825762,18.632107,73.324547,12.949531,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,106.14096,0,0,0,106.14096,0,3,0,1,0,0,0.25,0.4928,50.770454,16.78553,0,0,0,0,0,52.500725,0,10.058029,2.75666,0,67.555984,0,10.058029,0,52.500725,0,0,53.349998,0.8112781,4,1.8352377,5.6729054,106.14096,119.20118,5.6825762,0,0,0,60.375015,12.949531,32.816418,111.1,60,8,36
O=[N+]([O-])c1ccc(Cc2ccncc2)cc1,4-(4-nitrobenzyl)pyridine,,4.9200001,1083-48-3,31.59193,1,1,0,0,1,0,12,0,26,0,1,16,13,41.972603,1.6143309,0,0,12,0,0,10,0,2,2,0,0,1.6929849,-2.3447034,-0.62970656,0.71760297,2.3302033,-2.2488792,-0.53807992,0.80591482,2.4380748,-2.0555274,-0.49986199,0.85431087,2.6205976,13.50807,3,0.17647059,12,27,1,17,2,3,0.17647059,14,0,11.380469,8.5368328,6.8259091,8.0960121,7.7540202,4.8776441,3.772491,5.2659864,0,0,0.80501294,10,0,-0.75489748,-0.40155134,0.093150556,2.2963552,-0.80915898,-0.26386139,0.16445385,2.4144769,-0.49178022,-0.21605732,0.19305076,2.5707531,4.9939461,4.4543948,4.4543948,3.1039541,3.1136694,-3.5818453,0,7.3135467,6.1000338,0.02241182,14,8.639679,1.1132488,0.013513136,12.456747,6.0743804,3.7692308,8.298008,3.9245732,2.379595,2.0353837,4,0,1,0,2.6570001,-3.03335,6.1129751,1,1,12,1,2,3,0,0,0,0.79101992,-0.79101992,0.36410537,0.32653746,63.233978,92.052528,0,0,0,6.6995511,0,4.4170794,0,0,0,5.6825762,33.931049,0,0.77519703,0.21372388,0.1922835,0.22480294,0.7862761,0.032519449,159.70358,44.030704,39.613625,46.313175,161.98605,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,206.01677,0,0,0,206.01677,0,5,1,2,0,0,0.3125,2.58057,0,23.871145,0,50.935009,6.37115,18.868406,0,140.28783,0,2.7567475,6.0139399,7.0856161,16.78553,50.935009,6.37115,2.7567475,159.15622,0,0,58.709999,0.56510133,5.0874629,3.1064167,7.6536751,206.01677,253.59094,5.6825762,0,0,0,166.40314,33.931049,5.6825762,214.224,489,20,78
N#Cc1cc(C#N)ccc1,isophthalonitrile,,3.03,626-17-5,18.947172,1,1,0,0,2,0,6,0,14,0,2,10,6,19.302969,1.3787835,0,0,8,0,0,4,0,2,0,0,0,2.3029571,-2.1147783,-0.69915992,0.72986078,2.1250756,-1.9832953,-0.61829674,0.79816347,2.2548745,-1.8061428,-0.48678711,0.94055063,2.4363563,5.6928282,0,0,6,14,0,10,0,2,0.2,6,2,7.3973413,5.2038283,4.309401,5.3973413,4.8637033,2.7685809,2.3213673,3.4494898,0,0,0.73902464,6,0,-0.726345,-0.47359788,0.17343825,1.909564,-0.5845046,-0.36454982,0.25440818,2.0281637,-0.39617479,-0.21455781,0.3707408,2.2077014,3.5793271,2.5150564,2.5150564,2.0872993,2.0872993,-2.5232186,0,5.603406,3.8625062,0,14,14,1,0,8.1000004,4,2.2857144,4.3536477,1.9757081,1.0516672,0.86015373,2,0,1,0,1.263,-2.08674,3.9276388,0,1,6,1,1,2,0,0,0,0.38166082,-0.38166082,0.26314881,0.5,63.233978,4.4170794,40.59901,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.2468777,0,0,0.75312227,0,143.73505,35.484978,0,0,108.25007,0,0.5,1,0,0,0,0,1,0,0,0,1,0,143.73505,0,0,0,143.73505,0,3,0,1,0,0,0,1.429968,0,0,0,95.322205,6.37115,0,0,70.572739,0,0,3.5871999,0,62.118713,0,39.574642,0,70.572739,0,0,47.580002,0.72192812,4.321928,2.3375406,6.3134742,143.73505,167.92674,35.484978,0,0,0,67.651054,40.59901,35.484978,128.134,121,11,44
Fc1c([N+](=O)[O-])cc([N+](=O)[O-])c(F)c1,1 5-difluoro-2 4-dinitrobenzene,,6.1399999,327-92-4,18.415586,1,1,0,0,0,0,6,0,16,0,0,14,10,34.490227,2.1556392,0,0,6,0,2,2,0,2,4,0,0,2.6860769,-2.0431075,-0.62889272,0.62155461,2.322623,-2.0537198,-0.42170662,0.83010316,2.3470809,-1.8870845,-0.44274598,0.79004669,2.4693663,7.104414,2,0.14285715,6,16,2,14,1,2,0.14285715,8,0,10.878315,6.4380498,3.1547005,3.7236147,6.430428,3.2101753,1.6547005,2.2996597,0,0,1.1412834,6,0,-0.67486966,-0.4182519,0.04914213,2.1102581,-0.8128491,-0.21540973,0.29373884,2.1586478,-0.49564043,-0.19724166,0.17873076,2.2791719,6.076005,2.6013937,2.6013937,2.7734084,2.7734084,-3.1618872,0,5.7343545,4.1116958,0,14,14,1,0,12.071428,4.6799998,2.75,8.2691135,3.1018953,1.7769222,1.8321373,6,0,1,0,2.152,-3.5553,3.805027,1,1,6,1,1,2,0,0,0,1.4281558,-1.4281558,0.2249507,0.18081765,0,23.864563,0,15.808495,18.041691,0,13.399102,0,0,0,23.817272,0,67.862099,0,0.39000598,0.56316453,0.4168607,0.60999399,0.43683547,0.19313331,63.49033,91.679367,67.862099,99.302887,71.113853,31.440794,0.5,1,0,0,0,0,1,0,0,0,1,0,162.79321,0,0,0,162.79321,0,3,1,1,0,0,0,1.7812001,0,14.171232,18.242037,101.87002,0,0,0,35.286369,0,35.433723,3.96668,14.171232,29.920227,120.11205,0,5.513495,35.286369,0,0,91.639999,0.59167278,4.8073549,2.5049582,7.3390279,162.79321,177.05681,0,0,0,0,94.931122,67.862099,0,204.088,287,21,68
O=C=NCCCCCCN=C=O,1 6-diisocyanatohexane,,3.8199999,822-06-0,25.885515,0,0,1,2,4,0,0,0,24,0,4,12,6,39.01955,1.6258146,0,0,8,0,0,12,0,2,2,0,0,2.7405686,-2.6398518,-0.35418108,0.29723385,2.6043158,-2.5359354,-0.1924938,0.33021572,2.723561,-2.4004192,-0.12222929,0.40590608,2.8442762,17.674484,7,0.63636363,0,23,4,11,7,7,0.63636363,19,0,9.0710678,6.9535646,5.2426405,5.6568542,5.9142137,3.9879174,2.5,2.5,0,0,0.79977155,11,0,-0.78826696,-0.3739849,-0.022736154,2.2588806,-0.78544497,-0.20244324,0.053137183,2.350714,-0.52940273,-0.11880535,0.057012621,2.4735823,6.1636019,3.4095438,3.4095438,1.4063847,1.4063847,-1.9915415,0,2.7655356,4.5209799,0,14,14,1,0,12,11,11.111111,8.7772284,7.7908149,7.6712675,5.6984801,4,0,1,0,3.2360001,-0.1992,4.7639318,0,1,2,1,0,7,0,0,0,0.8064245,-0.8064245,0.29172891,0.2606667,63.233978,0,40.59901,0,53.098972,0,0,0,0,0,11.365152,27.133842,0,0,0.58945698,0.19699538,0.13884106,0.41054302,0.80300462,0.27170196,115.19814,38.498993,27.133842,80.232811,156.93196,53.098972,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,195.43095,0,0,0,195.43095,0,6,1,0,0,0,0,1.2184,0,36.982346,47.724434,36.879158,0,33.57106,0,0,75.473625,0,4.4445,47.724434,33.57106,0,0,0,75.473625,73.861504,0,58.860001,0.61674827,4.4594316,3.236392,6.7631655,195.43095,195.18074,38.498993,0,0,0,103.83299,53.098972,38.498993,168.196,286,9,42
ClC(Cl)=CC1C(C)(C)C1C(=O)OCc1cc(Oc2ccccc2)ccc1,Permethrin,,4.1500001,52645-53-1,57.061859,0,0,2,3,1,0,12,0,46,0,1,26,21,68.651733,1.492429,0,0,21,2,0,20,0,0,3,0,0,1.3992646,-2.4684293,-0.64360768,0.63656932,2.8988717,-2.3869653,-0.49873239,0.74128556,2.9234695,-2.2295868,-0.45777562,0.78287423,3.1336191,27.494141,6,0.21428572,12,48,2,28,2,7,0.25,34,0,18.733841,16.127842,12.63531,14.319627,12.375048,9.1460361,6.9069715,8.918252,2,2,0.84482062,15,0,-0.7645312,-0.40558714,0.062656112,2.579668,-0.84548301,-0.26326945,0.16445385,2.6860924,-0.50986302,-0.19812118,0.19305076,2.832207,3.5878429,5.7934661,5.7934661,6.5354671,6.5354671,-6.6760197,0,8.5906191,10.346804,0,14,14,1,0,20.727041,9,5.0934258,17.899656,7.7243614,4.352191,5.3178234,3,0,1,1,6.0953598,-6.6012201,10.546975,0,1,16,1,3,6,1,0,0,1.0125332,-1.0125332,0.26862866,0.30299798,189.70193,19.125578,6.8309531,22.058474,0,14.708499,0,31.616989,59.163895,0,0,0,16.070677,2.503756,0.9080025,0.30226958,0.051341683,0.091997519,0.69773042,0.040655836,328.49783,109.35532,18.574432,33.282932,252.42545,14.708499,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,361.78076,0,0,0,361.78076,0,8,1,3,0,0,0.34615386,6.3797002,10.999887,7.7454643,34.862103,0,12.007167,3.8156381,0,176.43184,0,176.36243,10.3509,34.862103,10.999887,8.8215923,17.48807,0,197.35811,7.7454643,144.94931,35.529999,0.41210872,5.8073549,3.6983342,9.0788803,361.78076,439.30505,13.566921,0,0,0,321.66687,26.546965,13.566921,391.29398,1945,34,136
Clc1ccc(S)cc1,4-chloro-thiophenol,,5.1900001,106-54-7,18.973965,1,1,0,0,0,0,6,0,13,0,0,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,0,0,1,2.2646422,-2.1474962,-0.64352292,0.70253092,2.1090362,-1.9308296,-0.53807992,0.84041041,2.3468003,-1.8071188,-0.49986199,0.85998476,2.4679248,8.1660347,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7849355,3.309401,3.9831276,3.7876937,3.0591342,1.8213673,2.6329932,0,0,0.92730987,5,0,-0.73470074,-0.38252661,0.08225961,1.8513254,-0.53181982,-0.26386139,0.32850417,2.0859149,-0.4010227,-0.1293902,0.3546249,2.1974967,0.9273898,2.0042412,0.65945774,2.5125127,2.5684764,-2.6234396,0,3.5175476,3.7449746,-0.56889307,6.8795543,14,1.9810449,0.50161242,6.125,2.52,1.8,6.5781727,2.7369907,1.9741603,2.2505498,0,0,1,0,2.987,-3.13715,3.9343021,0,1,6,1,1,0,0,0,0,0.13295674,-0.13295674,0.43400595,0.61857742,67.418579,4.5197463,0,0,0,0,0,0,60.966457,0,0,0,0,0,1,0.45872283,0,0,0.54127717,0,132.90479,60.966457,0,0,71.938324,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.90479,0,0,0,132.90479,0,3,1,1,0,0,1,2.6287,0,0,0,0,0,1.5507339,3.5006065,70.572739,46.107109,39.148643,3.8705001,0,0,1.5507339,3.5006065,0,70.572739,0,85.255753,38.799999,0.8112781,4,1.9905418,5.649457,132.90479,150.52681,0,0,0,0,101.52027,31.384512,0,144.625,62,7,36
OCc1ccc(CO)cc1,1 4-benzenedimethanol,,2.9000001,589-29-7,22.351931,1,1,0,0,2,0,6,0,20,2,4,10,8,27.21928,1.3609641,0,0,8,0,0,10,0,0,2,0,0,2.2137659,-2.3447468,-0.7120958,0.75695068,2.3061886,-2.2118602,-0.67936158,0.61636323,2.4522352,-2.0624821,-0.5727278,0.87600839,2.5925803,10.93207,2,0.2,6,20,0,10,2,2,0.2,14,0,7.3973413,5.618042,4.7236147,5.3973413,4.8637033,3.1609294,2.5284741,3.4494898,0,0,0.78879994,7,0,-0.79131323,-0.4253087,0.16455029,2.1259334,-0.78041929,-0.34094074,0.002373951,2.2650075,-0.49769154,-0.25568941,0.24299514,2.4055715,2.6116757,5.038631,2.6180596,1.1090614,1.1090614,-1.1447208,0,3.0649529,3.8973207,0,14,14,1,0,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,2,2,1,0,0.86199999,-0.92692,3.9959807,0,1,6,1,1,2,0,0,0,0.43829763,-0.43829763,0.47591951,0.49092689,4.4170794,0,0,0,44.116947,0,0,63.233978,0,0,0,27.133842,0,0,0.48704216,0.65058762,0.19534543,0.51295781,0.34941241,0.31761241,67.651054,90.367821,27.133842,71.250793,48.534027,44.116947,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,138.90186,0,0,0,138.90186,0,4,0,1,0,0,0.2,1.204,50.770454,0,0,0,6.37115,0,0,70.572739,0,41.852516,3.86976,0,50.770454,0,6.37115,0,112.42525,0,0,40.459999,0.72192812,4.321928,2.4572477,6.2873545,138.90186,162.38084,0,0,0,0,111.76801,0,27.133842,138.166,125,11,44
Clc1c(O)ccc(Cl)c1,2 4-dichlorophenol,,4.3400002,120-83-2,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4091668,-2.1319625,-0.65705264,0.6920951,2.1314161,-1.9226794,-0.44029063,0.95521683,2.388423,-1.8096361,-0.41477719,0.96111214,2.4615366,5.2128282,0,0,6,13,0,9,1,0,0,7,0,6.8533711,5.947051,3.2320509,3.8533711,4.1983771,3.0955341,1.7380339,2.4663265,0,0,1.0186599,5,0,-0.75597537,-0.39357585,0.066373147,1.8691847,-0.76166183,-0.1870243,0.44704607,2.1253152,-0.42732018,-0.15202068,0.42036501,2.1938405,1.4316164,2.6641095,0.92193151,2.7249591,2.7323,-2.5813153,0,3.6659718,3.6984024,-0.042261023,8.3553076,14,1.1913229,0.025742397,7.1111112,2.7222223,1.704142,7.4548569,2.872211,1.809127,2.3791022,1,1,1,0,2.8169999,-2.4915099,3.8243356,0,1,6,1,1,0,0,0,0,0.35134348,-0.35134348,0.40245959,0.53811586,47.425484,9.0394926,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.5283584,0,0,0.47164157,0,137.65431,72.730812,0,0,64.923492,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.65431,0,0,0,137.65431,0,3,0,1,0,0,0,2.6989999,25.385227,0,0,0,0,0,7.0012131,52.929554,0,83.540718,3.81268,0,25.385227,0,12.244641,0,52.929554,0,78.297287,20.23,0.7642045,4.1699252,2.0374763,6.0213828,137.65431,156.05894,0,0,0,0,124.08739,0,13.566921,163.00299,84,10,42
Oc1c2c(c(O)ccc2)ccc1,1 5-dihydroxynaphthalene,,4.79,83-56-7,24.538343,1,1,0,0,2,0,10,0,20,2,4,12,10,27.21928,1.3609641,0,0,10,0,0,8,0,0,2,0,0,2.0895414,-2.2187436,-0.74764729,0.78004515,2.1874874,-1.997944,-0.66398329,0.77403021,2.4446917,-1.8768671,-0.56214529,0.94370025,2.5363951,8.745656,0,0,11,21,0,13,0,0,0,10,0,8.552042,6.3585286,5.4641018,6.5520415,5.7876935,3.6852474,3.2380338,4.6329932,0,0,0.7945407,5,0,-0.76553369,-0.46757826,0.16805775,2.1908867,-0.76268607,-0.29212281,0.14828165,2.4211106,-0.43126634,-0.22820452,0.28635728,2.5168421,1.651775,5.5919218,1.7840985,2.0239599,2.0044947,-2.1772523,0,5.68118,4.6478825,-0.077992067,8.0739498,14,1.3157318,0.048339069,8.5917158,3.3950617,1.5625,5.9571776,2.2660277,1.0118282,1.1249275,2,2,1,0,2.5079999,-2.5388601,4.6472063,0,1,11,1,2,0,0,0,0,0.37990877,-0.37990877,0.34452659,0.5,99.268044,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.1893249,0,0,0.81067508,0,143.31892,27.133842,0,0,116.18509,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.31892,0,0,0,143.31892,0,3,0,2,0,0,0,2.2509999,50.770454,0,0,0,0,0,0,111.00504,0,10.486856,4.7277598,0,50.770454,0,10.486856,5.1459289,105.85911,0,0,40.459999,0.68129086,4.7004399,2.2133,6.8933167,143.31892,191.44141,0,0,0,0,116.18509,0,27.133842,160.172,176,18,62
Clc1c(O)c(Cl)cc(C(=O)OCC)c1,Ethyl 3 5-Dichloro-4-hydroxybenzoate   ,,4.8099999,17302-82-8,27.940344,1,1,0,0,2,0,6,0,22,1,3,14,10,38.823284,1.7646947,0,0,9,2,0,8,0,0,3,0,0,2.5105658,-2.3703527,-0.67380142,0.67625982,2.3655009,-2.3860807,-0.33550924,0.94033438,2.4147756,-2.1442647,-0.32925081,1.0203836,2.6028817,12.459656,2,0.14285715,6,22,1,14,2,3,0.21428572,15,0,10.715178,8.8933039,5.3618073,6.0080719,6.5577493,4.6662312,2.6118073,3.3401,0,0,0.98961878,8,0,-0.76138669,-0.40640402,0.040978063,2.1212869,-0.83153284,-0.18576062,0.29622376,2.2687788,-0.51355082,-0.12341764,0.40666747,2.4080036,3.7515144,4.9883018,2.9752049,2.9792495,3.0893307,-3.3147502,0,4.8244953,5.4074788,-0.92150074,5.9303699,14,1.3166891,1.5170617,12.071428,5.1855955,2.994329,11.619683,4.9759755,2.8664384,4.1299472,3,1,1,0,3.1340001,-3.2004499,5.4997377,0,1,6,1,1,2,0,0,0,0.90549958,-0.90549958,0.32666323,0.32914791,61.02544,11.248033,0,30.516994,0,14.708499,0,0,59.163895,0,13.566921,0,16.070677,0,0.85080415,0.43044737,0.077899374,0.14919586,0.5695526,0.071296491,175.52129,88.801491,16.070677,30.779177,117.49896,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.30046,0,0,0,206.30046,0,4,0,1,0,0,0.21428572,2.8757,25.385227,7.7454643,10.999887,20.926258,27.047791,0,7.0012131,35.286369,0,116.86673,5.40833,34.862103,25.385227,0,15.430216,0,35.286369,28.671722,111.62331,46.529999,0.59167278,4.8073549,2.7192149,7.3117533,206.30046,229.38327,13.566921,0,0,0,161.95436,17.212255,27.133842,235.06599,305,20,66
Ic1ccc(Br)cc1,1-bromo-4-iodobenzene,,5.3000002,589-87-7,21.627172,0,0,1,1,0,0,6,0,12,0,0,8,8,19.509775,1.6258146,0,1,6,0,0,4,1,0,0,0,0,2.2646422,-2.124568,-0.6571418,0.67718518,2.0914192,-1.9396931,-0.37467501,0.94893622,2.3122129,-1.7765912,-0.28705522,1.0880628,2.5100055,9.2528276,0,0,6,12,0,8,1,0,0,6,0,5.9831276,7.808825,3.309401,3.9831276,3.7876937,4.0710793,1.8213673,2.6329932,0,0,1.561273,5,0,-0.7303068,-0.39355728,0.048734695,1.8137605,-0.58013093,-0.1914079,0.46698964,2.055167,-0.39541936,-0.11069731,0.60410327,2.2493026,0.54296505,0.95382321,0.95382321,3.7253425,3.7253425,-3.6515172,0,3.3968053,4.3893867,0,14,14,1,0,6.125,2.52,1.8,9.1905928,4.0145068,3.0181332,4.6119618,0,0,1,0,3.8940001,-3.46679,4.7853589,0,1,6,1,1,0,0,0,0,0.091521263,-0.091521263,0.37797368,0.53537899,68.526283,0,0,0,0,0,0,90.614861,0,0,0,0,0,0,1,0.56939936,0,0,0.43060064,0,159.14114,90.614861,0,0,68.526283,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,159.14114,0,0,0,159.14114,0,3,0,1,0,0,1,3.0537,0,0,1.6596429,0,0,3.0551045,0,70.572739,0,102.7361,4.6859002,0,0,4.7147474,0,0,70.572739,0,102.7361,0,0.8112781,4,1.9905418,5.649457,159.14114,178.61963,0,0,0,0,159.14114,0,0,282.90601,62,7,36
S(=O)(=O)(Oc1ccc([N+](=O)[O-])cc1)O,4-nitrophenylsulfate potassium salt,,3.8199999,6217-68-1,22.705965,0,0,1,1,4,0,6,0,19,3,7,14,7,38.081432,2.0042858,0,0,6,0,0,5,0,1,6,0,1,2.3109686,-2.2085054,-0.6311323,0.713377,2.2885561,-2.3223774,-0.53859329,0.80591482,2.3824069,-1.9155978,-0.49986199,0.85431087,2.610209,15.114035,3,0.21428572,6,19,1,14,2,3,0.21428572,12,0,10.767585,7.4698148,3.309401,3.9831276,6.3828287,4.6619692,1.8213673,2.6329932,0,0,1.1063966,8,0,-0.70473349,-0.4183296,0.088614926,2.0798991,-0.85347378,-0.48542565,0.16445385,2.1993539,-0.49111301,-0.21605732,0.19305076,2.3470659,6.2498975,8.0178213,3.1861386,1.8086126,1.3478186,-2.2610629,1.525412,4.4350801,4.7062297,-1,-4.332376,14,1,15.556179,12.071428,4.6799998,4.3878117,10.462641,4.0081611,3.7236998,2.995425,7,1,1,0,0.88,-2.35796,4.4555278,1,1,6,1,1,3,0,0,0,0.89145201,-0.89145201,0.32310122,0.28974935,31.616989,44.103542,0,0,0,23.212318,0,0,48.024784,0,4.945097,0,33.931049,0,0.6925028,0.4676272,0.18258816,0.3074972,0.53237277,0.12490904,128.69041,86.900932,33.931049,57.143368,98.932854,23.212318,0.5,1,0,0,0,0,1,0,0,0,1,0,185.83379,0,0,0,185.83379,0,4,1,1,0,0,0.64285713,0.21070001,31.476166,55.257305,10.28703,50.935009,0,0,0,70.572739,0,8.0001755,4.4863,55.257305,31.476166,50.935009,5.2434282,2.7567475,70.572739,0,10.28703,109.42,0.59167278,4.8073549,2.8496301,7.2751937,185.83379,193.54091,4.945097,0,0,0,82.420082,50.443813,52.969883,219.173,327,16,68
Clc1c(Cl)cc(N)c([N+](=O)[O-])c1,4 5-dichloro-2-nitroaniline,,4.4000001,6641-64-1,21.391172,1,1,0,0,0,0,6,0,16,1,1,12,9,34.490227,2.1556392,0,0,6,2,0,4,0,2,2,0,0,2.5932245,-2.167089,-0.58558035,0.53619957,2.2545373,-2.3235216,-0.089084789,1.0066853,2.4124627,-1.8812174,-0.11323337,1.0082095,2.52812,5.8088279,1,0.083333336,6,16,1,12,1,1,0.083333336,9,0,9.3009653,7.2635479,3.1547005,3.7236147,5.5197444,3.6660242,1.6547005,2.2996597,0,0,1.0931644,6,0,-0.79169345,-0.41828683,-0.005999991,2.0463624,-1.3342292,-0.1265,0.41757905,2.221055,-0.49061701,-0.091370903,0.47700894,2.3277652,4.3576808,4.4243517,1.1356344,2.5240905,2.5240905,-3.0039601,0,4.9254737,4.5416451,0,14,14,1,0,10.083333,3.8062284,2.25,9.1054821,3.4025795,1.995472,2.5818439,4,2,1,0,2.4230001,-3.3645699,4.4858027,1,1,6,1,1,1,0,0,0,0.77298731,-0.77298731,0.39022416,0.3341189,15.808495,28.876022,6.6995511,0,0,0,6.6995511,0,76.90638,0,0,0,33.931049,0,0.75946987,0.65614933,0.20086928,0.24053012,0.34385067,0.039660841,128.29045,110.83743,33.931049,40.6306,58.083618,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,168.92105,0,0,0,168.92105,0,3,1,1,0,0,0,2.4837999,32.897186,7.0856161,0,50.935009,0,0,7.0012131,35.286369,0,83.810783,4.7528801,7.0856161,0,50.935009,7.0012131,5.513495,68.183556,0,78.297287,71.839996,0.65002245,4.5849624,2.3698092,6.881063,168.92105,185.68477,0,0,0,17.742489,117.24751,33.931049,17.742489,207.01599,187,17,58
Clc1c(Cl)cccc1N,2 3-Dichloroaniline,,4.4499998,608-27-5,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4796133,-2.1960814,-0.63210607,0.63677734,2.1499329,-2.3180468,-0.36453244,0.95417762,2.374342,-1.8429211,-0.35156545,0.96985203,2.5051785,5.6460352,0,0,6,14,0,9,1,0,0,8,0,6.8533711,6.077188,3.2320509,3.8533711,4.2152143,3.1665854,1.7440169,2.4831634,0,0,0.98833424,4,0,-0.80611074,-0.39033926,0.045866452,1.9075927,-1.3341887,-0.16242678,0.35762087,2.1386154,-0.40534559,-0.14139293,0.37951517,2.2485774,1.5805213,2.9225593,0.34808728,2.5422518,2.5422518,-2.5551639,0,3.7095528,3.8560882,0,14,14,1,0,7.1111112,2.7222223,1.4693878,7.0133772,2.6796961,1.4437864,2.088191,1,2,1,0,2.414,-2.5743401,3.9603846,1,1,6,1,1,0,0,0,0,0.26108971,-0.26108971,0.31168586,0.38105878,47.425484,15.739044,0,0,0,0,0,0,76.90638,0,0,0,0,0,1,0.54905319,0,0,0.45094678,0,140.07091,76.90638,0,0,63.164528,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,140.07091,0,0,0,140.07091,0,3,0,1,0,0,0,2.5755999,32.897186,0,0,0,0,0,7.0012131,52.929554,0,81.054039,4.08744,0,0,0,7.0012131,2.7567475,85.826744,0,78.297287,26.02,0.7642045,4.1699252,1.9031855,6.0367746,140.07091,158.83189,0,0,0,17.742489,122.32842,0,17.742489,162.019,82,11,42
Clc1ccc(C(=O)c2ccccc2)cc1,4-chlorobenzophenone,,5.25,134-85-0,31.863136,0,0,1,1,1,0,12,0,24,0,1,15,13,33.40406,1.3918358,0,0,13,1,0,9,0,0,1,0,0,1.828325,-2.2119913,-0.64537108,0.69973463,2.2279105,-2.1345372,-0.53807992,0.80872029,2.3391335,-1.8859745,-0.49986199,0.85493457,2.5568986,11.216863,2,0.125,12,25,1,16,1,2,0.125,12,0,10.673362,8.7382946,7.1961522,8.6733618,7.2708569,5.0031219,4.2320509,6.1161566,0,0,0.80198926,9,0,-0.74878871,-0.38484138,0.0806216,2.2096405,-0.77652282,-0.26386139,0.19190878,2.3411844,-0.40403149,-0.21605732,0.24147318,2.5233502,1.986879,3.3324709,3.3324709,4.2383504,4.2383504,-4.2581787,0,7.4722414,6.136394,0,14,14,1,0,11.484375,5.3650794,2.9822485,8.4260616,3.8405869,2.0919733,2.1574016,1,0,1,0,4.013,-4.1919799,6.2871513,0,1,12,1,2,2,0,0,0,0.36881739,-0.36881739,0.53019714,0.77700496,146.69353,4.5197463,0,8.458519,0,0,0,0,29.581947,0,0,0,13.566921,0,0.93310881,0.21274394,0.066891216,0.066891216,0.78725606,0,189.25374,43.148869,13.566921,13.566921,159.6718,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,202.82066,0,0,0,202.82066,0,5,1,2,0,0,0.86666667,3.5710001,0,5.6876111,0,0,30.233366,0,3.5006065,158.78867,0,39.148643,6.1326499,23.862217,0,0,9.8717566,0,158.78867,5.6876111,39.148643,17.07,0.59002918,5,2.8773861,7.494626,202.82066,258.8501,13.566921,0,0,0,180.79523,8.458519,13.566921,216.66699,378,20,74
O=C([O-])C.[N+H2]=C1C=C2Sc3c(N=C2C=C1)ccc(N)c3,thionin,,5.48,78338-22-4,41.112309,1,0,0,1,1,2,6,1,33,1,2,20,12,58.301434,1.76671,0,0,14,0,0,13,0,3,2,0,1,1.0428364,-2.2996273,-0.70910186,0.68276,2.3270373,-2.8780503,-0.50375134,0.69790238,2.4936769,-1.9437577,-0.43300137,0.95689553,2.6952617,18.40769,0,0,6,34,5,21,1,0,0,23,0,14.698306,11.607257,7.9641018,9.2840929,9.4523973,6.6336246,3.9760678,5.5100031,0,0,0.85687929,20,0,-0.85276711,-0.51875538,0.10601654,2.3266346,-2.1867476,-0.30818188,0.13600281,2.4632928,-0.55959767,-0.17286053,0.29248157,2.6616988,8.8486013,11.793929,3.4568114,1.1037157,1.1034893,-3.2720082,0,9.0715322,8.0581751,0.009407802,14,9.0224066,1.0547062,0.005635148,16.371881,7.3198571,4.7647057,12.063517,5.2994413,3.4052565,3.1964951,5,4,1,0,1.726,-3.9844899,7.9018254,1,2,16,1,3,0,0,0,0,1.5266975,-1.5266975,0.28405502,0.35970086,96.827026,70.608742,0,0,0,0,24.442041,0,19.760618,17.742489,0,5.6825762,0,27.133842,0.78162074,0.26819313,0.12515923,0.21837924,0.73180687,0.093220018,204.93887,70.319527,32.816418,57.258457,191.87781,24.442041,0,0,0,0,0,0,1,0,0,0,1,0,262.19733,0,0,0,262.19733,0,20,1,3,0,0,0.1,-0.14300001,107.25249,6.9775033,23.862217,0,0,19.886997,0,105.85911,0,71.059052,7.8643799,66.545563,48.457497,1.5507339,1.5507339,5.513495,138.75629,6.9775033,65.545555,104.1,0.48464775,5.3923173,2.7537394,7.9959521,262.19733,320.04391,32.816418,27.133842,17.742489,35.484978,165.78835,28.107601,68.301399,287.34299,1702,25,100
NCc1ccccc1,benzylamine,,3.5999999,100-46-9,19.421137,1,1,0,0,1,0,6,0,17,1,2,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-2.3670304,-0.60462832,0.65848708,2.2783453,-2.4781792,-0.49731547,0.76327157,2.394546,-2.0651174,-0.46319628,0.80704516,2.5819438,9.1788626,1,0.125,6,17,0,8,2,1,0.125,11,0,5.8199911,4.6712084,4.0938582,4.8199911,3.9318516,2.6724854,2.2642369,3.2247448,0,0,0.70288038,5,0,-0.8318519,-0.37187287,0.07251215,2.0201211,-1.3370605,-0.24948946,0.15574215,2.1598325,-0.48873961,-0.2040772,0.18118192,2.3147163,2.0340986,2.3578212,1.4734311,-1.0011677,1.4368331,-1.4340899,0,3.0649536,3.4146719,0.9963631,14,4.562315,1.0243491,3.3484313,6.125,3.1111112,1.8,4.3645353,2.0924079,1.1498824,1.1415485,1,2,1,0,1.1619999,-1.0498,3.5053768,0,1,6,1,1,1,0,0,0,0.13561945,-0.13561945,1,0.93066484,0,0,20.299505,0,0,0,0,81.251015,0,17.742489,0,0,0,0,1,0.82983488,0,0,0.17016509,0,119.29301,98.9935,0,0,20.299505,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,119.29301,0,0,0,119.29301,0,3,0,1,0,0,1,1.4117,32.897186,0,0,0,3.185575,0,0,88.215919,0,18.439579,3.45384,0,0,0,3.185575,32.897186,106.6555,0,0,26.02,0.8112781,4,2.0596514,5.6422834,119.29301,139.54579,0,0,0,0,101.55052,0,17.742489,107.156,64,7,34
S=C=NCc1ccccc1,benzylisothiocyanate,,7.1100001,622-78-6,22.747551,1,1,0,0,2,0,6,0,17,0,2,10,7,25.835384,1.5197284,0,0,8,0,0,7,0,1,0,0,1,2.0570743,-2.2732124,-0.60504657,0.65903807,2.2492051,-2.0976214,-0.49773622,0.76430595,2.4196453,-1.9821823,-0.42377532,0.80885333,2.5421274,10.112449,2,0.2,6,17,2,10,2,2,0.2,9,0,7.2342043,6.2658167,4.5938582,5.5270977,4.9318519,3.4164441,2.2642369,3.2247448,0,0,0.78508276,7,0,-0.75656861,-0.37235546,0.072580926,2.0057006,-0.63491988,-0.24974273,0.15585969,2.1766462,-0.45886216,-0.17054096,0.23590927,2.3125126,3.1787105,2.0584452,2.0584452,2.4076753,2.407676,-2.7085216,0,4.4496403,4.3665433,1.50E-06,14,12.82427,1.0000216,8.94E-07,8.1000004,4.7603307,3.1111112,6.1425581,3.4851127,2.2124572,2.1407506,1,0,1,0,3.3210001,-2.5125101,4.632719,0,1,7,1,1,2,0,0,0,0.32433391,-0.32433391,0.49576414,0.72834688,2.2085397,0,0,51.684017,0,0,0,79.042473,22.275568,0,0,5.6825762,0,0,0.96468109,0.66504139,0.035318937,0.035318937,0.33495864,0,155.2106,107.00062,5.6825762,5.6825762,53.892555,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,160.89317,0,0,0,160.89317,0,4,1,1,0,0,1,2.5558,0,13.945737,0,0,3.185575,16.78553,0,88.215919,0,63.631607,4.5377998,0,16.78553,0,3.185575,0,106.6555,13.945737,45.192028,44.450001,0.72192812,4.321928,2.5657051,6.2731547,160.89317,181.07773,37.067089,0,0,0,101.55052,22.275568,37.067089,149.217,133,9,42
O=C(CC)c1ccc(OC)cc1,4'-methoxypropiophenone,,4.3899999,121-97-1,27.205517,1,1,0,0,2,0,6,0,24,0,2,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.2855363,-2.3809552,-0.578605,0.52464724,2.4041488,-2.3185692,-0.49931419,0.62067747,2.4864504,-2.1423995,-0.37958404,0.71638191,2.6617274,15.992484,3,0.25,6,24,1,12,2,3,0.25,17,0,8.9746914,7.3330045,6.5165076,7.2675848,5.7743869,3.948524,3.1320274,4.0816817,0,0,0.74923903,8,0,-0.78918314,-0.40491644,-0.011974586,2.1900065,-0.88676214,-0.28993309,0.12660918,2.3102973,-0.50916743,-0.2020925,0.14032897,2.4675508,2.5980561,4.3567028,4.3567028,2.1530342,2.1530342,-2.2762613,0,4.1707945,4.7847433,0,14,14,1,0,10.083333,4.8888888,2.7777777,7.4624853,3.5079942,1.9449564,2.1815295,2,0,1,0,2.1900001,-1.9493001,4.8805079,0,1,6,1,1,3,0,0,0,0.61902368,-0.61902368,0.29263273,0.52935749,94.850967,24.267014,0,44.116947,0,0,0,0,0,0,0,0,13.566921,2.503756,0.91037267,0.089627296,0.089627296,0.089627296,0.91037267,0,163.23492,16.070677,16.070677,16.070677,163.23492,0,0.5,1,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,1,1,0,0,0.66666669,2.2879,10.999887,5.6876111,0,0,27.047791,35.383869,0,70.572739,18.868406,38.569443,4.7615499,23.862217,10.999887,0,8.4290028,0,89.441139,5.6876111,68.709885,26.299999,0.65002245,4.5849624,2.6851485,6.8286514,179.3056,203.01665,16.070677,0,0,0,154.77641,8.458519,16.070677,164.20399,210,15,54
ClC(Cl)(Cl)CO,2 2 2-trichloroethanol,,3.23,115-20-8,12.862379,1,1,0,0,1,0,0,0,9,1,2,6,4,17.01955,1.8910611,0,0,2,3,0,3,0,0,1,0,0,3.1684899,-2.2933836,-0.29951248,0.3004804,2.3990204,-2.4085138,-0.19107443,0.68949997,2.3743234,-2.0651932,-0.12580949,0.68506473,2.637445,4.5396209,0,0,0,8,0,5,3,1,0.2,8,0,5.2071066,5.0560007,1.2071068,1.2071068,2.5606601,2.3706212,0.35355338,0.35355338,0,0,1.3447838,3,0,-0.77820474,-0.30126312,0.007827262,1.6337683,-0.8960886,-0.18789272,0.52950001,1.7458603,-0.49757326,-0.1106434,0.4253,1.9115719,2.107132,2.5282984,1.1235497,1.8777939,1.8778057,-1.5829502,0,0,2.4725759,-3.69E-05,11.43279,14,1.0004138,2.20E-05,6,1.6326531,5.3333335,11.949418,3.7441289,13.982117,7.4566941,1,1,1,0,1.10408,-1.79576,2.6592185,1,1,0,1,0,0,0,0,0,0.45600814,-0.45600814,0.50050235,0.47434193,0,0,0,0,22.058474,0,0,0,88.745842,0,0,13.566921,0,0,0.71355599,0.82264006,0.10908407,0.28644401,0.17735994,0.17735994,88.745842,102.31276,13.566921,35.625397,22.058474,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,124.37124,0,0,0,124.37124,0,2,1,0,0,0,1,1.3489,25.385227,0,0,20.926258,0,0,0,0,0,117.44593,2.7375801,0,25.385227,0,0,0,0,20.926258,117.44593,20.23,0.85240519,3.321928,1.5058231,4.7979026,124.37124,108.85021,0,0,0,0,110.80431,0,13.566921,149.40399,28,3,24
ClCc1ccc(C(=O)O)cc1,4-(chloromethyl)benzoic acid,,3.6199999,1642-81-5,22.531551,1,1,0,0,2,0,6,0,18,2,4,11,8,29.407166,1.6337314,0,0,8,1,0,7,0,0,2,0,0,2.2813592,-2.2615187,-0.60984319,0.65357202,2.2598925,-2.1377757,-0.51407295,0.71172285,2.4444411,-1.9593229,-0.42952991,0.79160309,2.5675778,9.0304489,2,0.18181819,6,18,1,11,2,2,0.18181819,11,0,8.2675848,6.5058632,4.5165076,5.2675848,5.236382,3.6544352,2.4249206,3.3745749,0,0,0.90209687,7,0,-0.74283856,-0.42225724,0.10575829,2.0671265,-0.854114,-0.30101949,0.23903382,2.2079473,-0.44028845,-0.22332822,0.25684759,2.3643427,2.6361928,5.3098688,2.4786651,1.7973909,2.0649531,-2.2287843,0,4.2130008,4.2862649,-0.99557763,4.6475811,14,1.0287933,3.2318552,9.090909,4.1326532,2.5,7.538136,3.3559635,1.9925083,2.2997916,2,1,1,0,2.309,-2.0931201,4.4132829,1,1,6,1,1,2,0,0,0,0.52108073,-0.52108073,0.62225544,0.49245945,31.616989,2.2085397,18.119701,0,0,0,14.708499,33.825527,0,43.148869,0,0,13.566921,0,0.82012522,0.57598072,0.086306289,0.17987475,0.42401928,0.093568467,128.91963,90.541321,13.566921,28.275419,66.653732,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,157.19505,0,0,0,157.19505,0,4,1,1,0,0,0,2.3900001,0,7.7454643,0,25.385227,30.233366,0,0,70.572739,0,58.332081,4.31633,23.862217,0,25.385227,6.37115,0,89.756172,7.7454643,39.148643,37.299999,0.68403846,4.4594316,2.5410447,6.5738969,157.19505,181.28763,0,0,0,0,115.35271,14.708499,27.133842,170.595,162,13,50
C(=C)n1c2c(c3c1cccc3)cccc2,9-vinylcarbazole,,4.9699998,1484-13-5,33.074722,0,0,1,1,0,0,13,0,26,0,0,15,14,30.854715,1.1867199,0,0,14,0,0,11,0,1,0,0,0,1.8523164,-2.1681714,-0.56961292,0.63162404,2.2162585,-2.0099645,-0.4586992,0.7457366,2.4230268,-1.7938879,-0.41597363,0.80312544,2.599977,14.005277,1,0.05882353,15,28,1,17,0,1,0.05882353,12,0,10.250712,8.3504725,7.9032593,9.6733618,7.4150147,5.0183611,4.3129487,6.3400998,0,0,0.70509952,6,0,-0.84691936,-0.37696502,0.06288968,2.3914702,-0.76609641,-0.23998813,0.1469159,2.5861568,-0.39952284,-0.18663831,0.18493663,2.7462151,0,2.5458856,2.5458856,4.1430445,4.1430445,-4.110405,0,7.7768669,6.2090597,0,14,14,1,0,10.173011,4.1076388,1.5555556,6.4933,2.5275233,0.92855185,1.0941311,1,0,1,0,4.3390002,-3.6784501,6.2699485,1,1,15,1,3,1,0,0,0,0.30491114,-0.30491114,0.26272252,1,160.29349,33.698608,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,193.9921,0,0,0,193.9921,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,193.9921,0,0,0,193.9921,0,4,1,3,0,0,1,3.895,0,1.8990928,0,0,0,0,0,150.57968,17.214357,32.100792,6.5830998,0,1.8990928,0,0,9.4342031,141.14548,17.214357,32.100792,4.9299998,0.61261392,5.0874629,2.4516132,7.5514364,193.9921,258.34793,0,0,0,0,193.9921,0,0,193.24899,319,25,82
O=[N+]([O-])c1cnc(N)cc1,2-amino-5-nitropoyridine,,3.26,4214-76-0,17.037966,1,1,0,0,1,0,6,0,15,1,2,10,5,28.62919,1.9086127,0,0,5,0,0,5,0,3,2,0,0,2.3101141,-2.1420224,-0.54771501,0.56756467,2.1998341,-2.3282874,-0.48854917,0.65407127,2.2805653,-1.8588074,-0.35054916,0.76102191,2.4471605,7.3820348,1,0.1,6,15,1,10,0,1,0.1,8,0,7.5604777,5.0203247,2.7320509,3.2760208,4.6983771,2.5585947,1.1993587,1.7247449,0,0,0.94587177,6,0,-0.78917873,-0.43861628,0.048654038,1.9582919,-1.3346912,-0.28676024,0.16808799,2.0418558,-0.49110115,-0.18647379,0.25353655,2.2057688,5.6262302,5.8062968,2.1291637,0.37427413,0.37435925,-1.2821882,0,4.5198135,3.5554707,0.000198601,14,10.701932,1.0018933,0.000118411,8.1000004,3.4082839,2.2857144,5.1004658,2.0191116,1.2870003,1.0298409,5,2,1,0,0.34099999,-0.94910997,3.36534,1,1,6,1,1,1,0,0,0,0.81944221,-0.81944221,0.37471744,0.3151612,15.808495,19.836529,0,31.490068,0,0,6.6995511,0,17.742489,0,0,5.6825762,33.931049,0,0.64697838,0.43719631,0.30195439,0.35302162,0.56280369,0.051067252,84.877579,57.356113,39.613625,46.313175,73.834641,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,131.19075,0,0,0,131.19075,0,3,1,1,0,0,0.2,0.57200003,32.897186,23.871145,0,50.935009,0,0,0,52.500725,0,5.0846677,3.53038,7.0856161,16.78553,50.935009,0,5.0846677,85.397911,0,0,84.730003,0.72192812,4.321928,2.3442218,6.3056221,131.19075,141.74649,5.6825762,0,0,17.742489,62.644081,45.121613,23.425066,139.114,120,11,46
Cc1c(C)cc2c(nccc2)c1,6 7-dimethylquinoline,,4.9200001,20668-33-1,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.0104208,-2.3459325,-0.44918728,0.50334704,2.2973583,-2.1937068,-0.34756458,0.60962445,2.4558794,-2.05178,-0.27470478,0.67365015,2.6104059,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7708569,4.0918479,3.6100423,4.8626084,0,0,0.70182788,6,0,-0.76393223,-0.35295308,0.003204993,2.270318,-0.70638496,-0.24191469,0.09845116,2.4324355,-0.47901189,-0.15974371,0.14324079,2.5841143,2.0899756,2.7334168,2.7334168,3.1239612,3.1486144,-3.0682182,0,5.2783813,5.0199213,0.056424711,14,8.2233076,1.2423621,0.034624722,8.5917158,3.3950617,1.7013233,5.8860607,2.23598,1.0859476,1.0967596,1,0,1,0,3.1178,-2.9212601,5.0961561,0,1,11,1,2,0,0,0,0,0.29690468,-0.29690468,0.33285537,0.82130146,108.45092,26.999058,0,0,0,0,0,20.225574,0,0,0,5.6825762,0,0,0.96478283,0.16056302,0.035217166,0.035217166,0.83943695,0,155.67555,25.90815,5.6825762,5.6825762,135.44998,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,4,0,2,0,0,0.16666667,2.85164,0,16.78553,0,0,6.37115,0,0,92.504196,0,66.652031,5.1216998,0,16.78553,0,6.37115,4.7171016,87.787094,0,66.652031,12.89,0.68129086,4.7004399,2.3568139,6.8731217,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,182,17,62
O=C(OCCCC)c1ccc(O)cc1,Butyl 4-hydroxybenzoate,,5.21,94-26-8,31.101103,1,0,0,1,2,0,6,0,28,1,3,14,10,38.494335,1.3747976,0,0,11,0,0,14,0,0,3,0,0,2.1520786,-2.5679617,-0.64125735,0.70453554,2.5317049,-2.4941247,-0.53807992,0.80458993,2.6384737,-2.3317358,-0.49986199,0.85431087,2.7677352,18.178898,4,0.2857143,6,28,1,14,4,5,0.35714287,21,0,10.388906,8.1944313,6.9307213,7.6817985,6.736382,4.6990042,3.7784741,4.6734333,0,0,0.7878328,10,0,-0.78537291,-0.37958723,0.083391428,2.2442296,-0.83167523,-0.26386139,0.16445385,2.3378627,-0.52834237,-0.21605732,0.19305076,2.4927742,3.2591062,5.9010487,3.9424491,2.4067938,2.3741882,-2.4454284,0,4.4143491,5.4519281,-0.13687205,7.7997603,14,1.490698,0.087750874,12.071428,6.4775085,4.3878117,9.3661032,4.9183984,3.2767985,3.2904449,3,1,1,0,2.9360001,-2.4488599,5.4898767,0,1,6,1,1,4,0,0,0,0.74716109,-0.74716109,0.39581814,0.39890316,124.25941,2.2085397,8.458519,22.058474,0,14.708499,0,0,0,0,13.566921,0,16.070677,0,0.84712154,0.14720829,0.079822153,0.15287843,0.85279173,0.073056288,170.55186,29.637598,16.070677,30.779177,171.69345,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,201.33105,0,0,0,201.33105,0,5,0,1,0,0,0.85714287,2.3491001,25.385227,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,37.736813,38.569443,5.32973,34.862103,25.385227,0,8.4290028,0,108.30955,28.671722,33.326015,46.529999,0.59167278,4.8073549,3.0235333,7.262784,201.33105,228.62465,13.566921,0,0,0,156.98495,17.212255,27.133842,194.23,350,16,62
O=C1C=CC(=O)C=C1,1 4-benzoquinone,,6.73,106-51-4,14.831172,1,1,0,0,2,0,0,0,12,0,2,8,4,17.509775,1.4591479,0,0,6,0,0,4,0,0,2,0,0,2.2708447,-2.1444497,-0.59327322,0.49851274,2.2341306,-2.1873031,-0.52542406,0.50794101,2.2159705,-1.8380178,-0.38079596,0.68863338,2.5481751,6.2888279,0,0,0,12,4,8,0,0,0,8,0,5.9831276,4.1258979,3.309401,3.9831276,3.7876937,2.2296154,1.8213673,2.6329932,0,0,0.83034712,5,0,-0.67743421,-0.4359003,0.030120021,1.8571587,-0.82125956,-0.31932682,0.056497447,1.857401,-0.36728978,-0.2226499,0.19875295,2.1525631,3.1893208,3.1566596,3.1566596,1.1557171,1.1557171,-1.475089,0,3.7254961,2.9074104,0,14,14,1,0,6.125,2.52,1.8,3.716748,1.4002867,0.92399871,0.65056413,2,0,1,0,0.336,-1.41372,2.9204569,0,1,6,1,1,0,0,0,0,0.57313496,-0.57313496,0.34189248,0.5,63.233978,0,0,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.74708599,0.25291398,0.25291398,0.25291398,0.74708599,0,80.151016,27.133842,27.133842,27.133842,80.151016,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,0,1,0,0,1,0.25060001,0,11.375222,47.724434,0,0,0,0,70.572739,0,0,2.8294001,47.724434,0,0,0,0,70.572739,11.375222,0,34.139999,0.8112781,4,1.9905418,5.649457,107.28486,125.3259,27.133842,0,0,0,63.233978,16.917038,27.133842,108.096,62,7,36
Oc1ccc(N)cc1,4-aminophenol,,5.1300001,123-30-8,17.129551,1,1,0,0,1,0,6,0,15,2,3,8,6,23.442099,1.5628066,0,0,6,0,0,7,0,1,1,0,0,2.2646422,-2.2233341,-0.71749473,0.76537442,2.146174,-2.3241661,-0.62709647,0.81896698,2.3571827,-1.8790808,-0.56124043,0.91907454,2.4868972,6.9924488,0,0,6,15,0,8,0,0,0,9,0,5.9831276,4.3339648,3.309401,3.9831276,3.7876937,2.3336492,1.8213673,2.6329932,0,0,0.79682219,5,0,-0.81295288,-0.42972636,0.13674136,1.9291728,-1.3342574,-0.28899798,0.16792743,2.1211874,-0.42987373,-0.23561513,0.2473091,2.237819,1.9576319,5.0834804,0.91392171,0.68754631,0.6875537,-0.90569901,0,3.4774048,3.1957631,-0.000363426,10.439425,14,1.0032469,0.000216701,6.125,2.52,1.8,4.0319943,1.5429013,1.0328512,0.77762109,2,3,1,0,0.926,-0.74381,3.1872315,1,1,6,1,1,0,0,0,0,0.2903499,-0.2903499,0.45102555,0.65422279,63.233978,6.6995511,8.458519,0,0,0,0,0,0,17.742489,13.566921,0,0,0,1,0.28540561,0,0,0.71459442,0,109.70146,31.30941,0,0,78.392052,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,109.70146,0,0,0,109.70146,0,3,0,1,0,0,1,0.97439998,58.282413,0,0,0,0,0,0,70.572739,0,8.0001755,3.25192,0,25.385227,0,5.2434282,2.7567475,103.46992,0,0,46.25,0.8112781,4,1.9905418,5.649457,109.70146,128.09885,0,0,0,17.742489,78.392052,0,31.30941,109.128,62,7,36
Oc1c(C)cccc1,2-Methylphenol,,3.6099999,95-48-7,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3570278,-2.2787309,-0.52590424,0.59370512,2.2361045,-2.112051,-0.42788014,0.68649411,2.4235427,-1.991241,-0.40066308,0.72509223,2.5346923,8.745656,0,0,6,16,0,8,1,0,0,10,0,5.9831276,4.7566147,4.309401,4.9831276,3.8045304,2.550957,2.3273504,3.2271802,0,0,0.73169494,4,0,-0.76502132,-0.33592802,0.061813977,1.995406,-0.76188838,-0.22337985,0.13933696,2.1807983,-0.47862488,-0.18294433,0.16082628,2.2857056,0.87391162,3.3068266,1.5166491,1.5845782,1.5843452,-1.46657,0,3.25195,3.287946,-0.002533914,9.5951061,14,1.0178356,0.001512547,6.125,2.52,1.4876033,4.3645353,1.6948504,0.95031607,0.9246543,1,1,1,0,1.8940001,-1.1834,3.3518481,0,1,6,1,1,0,0,0,0,0.19269751,-0.19269751,0.65849721,0.98749197,63.233978,0,8.458519,0,0,0,0,31.616989,0,0,13.566921,0,0,0,1,0.38659564,0,0,0.61340433,0,116.87641,45.18391,0,0,71.692497,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,116.87641,0,0,0,116.87641,0,3,0,1,0,0,0,1.7006201,25.385227,0,0,0,3.185575,0,0,70.572739,0,38.569443,3.28438,0,25.385227,0,8.4290028,0,70.572739,0,33.326015,20.23,0.8112781,4,1.8352377,5.6729054,116.87641,136.77284,0,0,0,0,103.30949,0,13.566921,108.14,60,8,36
Oc1c(C)c(C)cc(C)c1,2 3 5-trimethylphenol,,4,697-82-5,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.5427721,-2.3793893,0.017200686,0.07085906,2.3328688,-2.2213173,0.11695304,0.12787536,2.5038791,-2.0881803,0.1057,0.22562136,2.6342919,13.118484,0,0,6,22,0,10,1,0,0,16,0,7.7236147,6.6019139,6.1547008,6.7236147,4.6090608,3.3783073,3.1547005,4.0317106,0,0,0.71391344,5,0,-0.76451176,-0.19486518,-0.13215871,2.2237506,-0.76196617,-0.10438316,-0.037,2.3913844,-0.48513898,-0.054299999,-0.015708124,2.5073946,0.87355435,3.553407,1.7621472,2.5737324,2.5733068,-2.150095,0,3.2519572,4.1967182,-0.002619858,9.5805826,14,1.018357,0.001563917,8.1000004,2.9387755,1.75,6.2298064,2.1862013,1.2665572,1.3619611,1,1,1,0,2.562,-2.1312399,4.2370505,0,1,6,1,1,0,0,0,0,0.24372149,-0.24372149,0.51811594,0.78084171,104.03384,0,8.458519,0,0,0,0,22.434114,0,0,13.566921,0,0,0,1,0.24244198,0,0,0.75755799,0,148.49339,36.001034,0,0,112.49236,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,0,2.3174601,25.385227,0,0,0,9.5567245,0,0,35.286369,0,105.22147,4.2317801,0,25.385227,0,14.800153,0,35.286369,0,99.978043,20.23,0.72192812,4.321928,2.0634208,6.3502398,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,110,13,48
Sc1ccc(N)cc1,4-Aminothiophenol,,4.6599998,1193-02-8,19.227551,1,1,0,0,0,0,6,0,15,1,1,8,6,23.442099,1.5628066,0,0,6,0,0,7,0,1,0,0,1,2.2646422,-2.2253478,-0.71629578,0.76236385,2.1402864,-2.3248982,-0.61592084,0.86815852,2.3500521,-1.8693731,-0.53262371,0.94957501,2.5036707,9.2724485,0,0,6,15,0,8,1,0,0,9,0,5.9831276,5.2283921,3.309401,3.9831276,3.7876937,2.7808628,1.8213673,2.6329932,0,0,0.83506101,5,0,-0.81287545,-0.4238914,0.12687139,1.9236765,-1.3342601,-0.30586538,0.22911435,2.1213408,-0.40637508,-0.15819693,0.27331632,2.2614007,1.772594,3.8559904,0.35761565,1.3006105,1.2863173,-1.6764635,0,3.5342674,3.674525,-0.48109555,7.032856,14,1.9985707,0.39110526,6.125,2.52,1.8,5.0611544,2.0175638,1.4015137,1.2764001,1,2,1,0,1.723,-2.12374,3.7409072,1,1,6,1,1,0,0,0,0,0.15111019,-0.15111019,0.46367595,0.66440028,67.418579,6.6995511,0,0,0,0,0,0,31.384512,17.742489,0,0,0,0,1,0.39861211,0,0,0.60138792,0,123.24513,49.126999,0,0,74.118134,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.24513,0,0,0,123.24513,0,3,1,1,0,0,1,1.5575,32.897186,0,0,0,0,1.5507339,0,70.572739,46.107109,2.7567475,3.81074,0,0,1.5507339,0,2.7567475,103.46992,0,46.107109,64.82,0.8112781,4,1.9905418,5.649457,123.24513,141.4735,0,0,0,17.742489,74.118134,31.384512,17.742489,125.195,62,7,36
Cc1c2ncc(C)cc2ccc1,3 8-dimethylquinoline,,4.4899998,20668-29-5,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.0273294,-2.2996063,-0.39538974,0.4181256,2.2626574,-2.1505671,-0.31518427,0.53128254,2.4234061,-2.0011926,-0.23660845,0.59424239,2.5811186,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7708569,4.0918479,3.6100423,4.8626084,0,0,0.70182788,6,0,-0.74957281,-0.3366996,-0.006145226,2.2589147,-0.70679325,-0.2322454,0.081342623,2.4197657,-0.48134661,-0.14325261,0.11054961,2.5743859,2.1046543,2.8124874,2.8124874,2.5851684,2.6159127,-2.8583598,0,5.2783818,5.0199213,0.070085123,14,8.122817,1.2889901,0.043318655,8.5917158,3.3950617,1.7013233,5.8860607,2.23598,1.0859476,1.0967596,1,0,1,0,3.0797999,-2.2943599,5.0961561,0,1,11,1,2,0,0,0,0,0.25561649,-0.25561649,0.36976227,0.95645756,76.833931,26.999058,0,0,0,0,0,51.842564,0,0,0,5.6825762,0,0,0.96478283,0.35650599,0.035217166,0.035217166,0.64349401,0,155.67555,57.525139,5.6825762,5.6825762,103.83299,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.25,2.85164,0,16.78553,0,0,6.37115,0,0,92.504196,0,66.652031,5.1216998,0,16.78553,0,6.37115,4.7171016,87.787094,0,66.652031,12.89,0.68129086,4.7004399,2.3426573,6.8760843,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,181,17,62
OCC(C)C,2-methyl-1-propanol,,1.78,78-83-1,14.50993,1,1,0,0,1,0,0,0,15,1,2,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.5395389,-2.5930526,-0.17786455,0.2512531,2.5487158,-2.5632324,-0.099736407,0.2717194,2.6094799,-2.3563275,-0.087256327,0.31792077,2.7835608,10.93207,1,0.25,0,14,0,4,3,1,0.25,14,0,4.2844572,3.7316706,3.284457,3.284457,2.2700555,1.8791766,1.5629488,1.5629488,0,0,0.71809322,3,0,-0.80283117,-0.21521054,-0.042186372,2.0071354,-0.88032442,-0.1334167,-0.024793467,2.0661614,-0.53116131,-0.11421165,0.022812601,2.2096722,1.3365308,2.2266006,1.1284294,0.65461713,0.65461713,-0.3683117,0,0,2.16747,0,14,14,1,0,5,2.25,4,5,2.25,4,2.25,1,1,1,0,0.90899998,-0.11875,2.2290709,0,1,0,1,0,1,0,0,0,0.22042713,-0.22042713,0.82576358,1,61.02544,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.85962957,0.14037044,0.14037044,0.14037044,0.85962957,0,83.083916,13.566921,13.566921,13.566921,83.083916,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.6347,25.385227,0,0,20.926258,4.4107962,0,0,0,0,66.652031,2.19238,0,25.385227,4.4107962,0,0,0,20.926258,66.652031,20.23,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,74.123001,18,2,16
Fc1c(O)ccc([N+](=O)[O-])c1,2-fluoro-4-nitrophenol,,4.2199998,403-19-0,17.290173,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,0,1,4,0,1,3,0,0,2.4406667,-2.1069002,-0.72937691,0.74979872,2.2338176,-2.0164292,-0.59790015,0.84587491,2.3585474,-1.8716562,-0.55339473,0.91673142,2.4569044,6.8318281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,5.3209391,3.2320509,3.8533711,5.1090608,2.739378,1.7380339,2.4663265,0,0,1.0124124,6,0,-0.74931598,-0.4424035,0.12163501,2.0053623,-0.80910462,-0.28253648,0.21797594,2.132848,-0.49126509,-0.23428912,0.25057864,2.2321663,4.0004048,4.72649,2.4947207,1.6086197,1.5263342,-1.8715369,0,4.5780091,3.5740702,-0.75515372,6.5108581,14,1.7447339,0.83887804,9.090909,3.5999999,2.2145329,6.3158407,2.3982153,1.4201926,1.3769768,4,1,1,0,1.721,-2.10814,3.4637687,1,1,6,1,1,1,0,0,0,0.90594953,-0.90594953,0.32057706,0.28511176,15.808495,19.836529,15.808495,17.479364,0,6.6995511,0,0,0,0,13.566921,11.908636,33.931049,0,0.61093301,0.43992171,0.33945504,0.38906702,0.56007826,0.04961196,82.499802,59.406605,45.839684,52.539234,75.632431,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,135.03903,0,0,0,135.03903,0,3,1,1,0,0,0,1.4395,25.385227,7.0856161,9.1210184,50.935009,0,0,0,52.929554,0,22.960289,3.47192,7.0856161,40.345341,60.056026,5.2434282,2.7567475,52.929554,0,0,66.050003,0.68403846,4.4594316,2.3710012,6.6055841,135.03903,151.19135,0,0,0,0,87.541069,33.931049,13.566921,157.09999,152,14,52
O=[N+]([O-])c1cc(C(=O)OC)c(C(=O)OC)cc1,dimethyl-4-nitrophthalate,,3.95,610-22-0,29.513138,1,1,0,0,2,0,6,0,26,0,2,17,9,44.953053,1.7289635,0,0,10,0,0,9,0,1,6,0,0,2.7409925,-2.2299931,-0.31324017,0.21827498,2.3249664,-2.2950721,-0.13670206,0.34003618,2.3405244,-1.9821565,-0.065754376,0.45593095,2.5771422,16.842863,3,0.17647059,6,26,3,17,1,5,0.29411766,17,0,12.999636,9.1287546,6.2320509,7.0080719,8.0064373,4.4597821,2.2380338,3.1329932,0,0,0.9293229,8,0,-0.74648571,-0.41897127,-0.092759199,2.2635634,-0.8349483,-0.22060017,0.025460681,2.2889633,-0.49175018,-0.14103331,0.14801726,2.5070715,7.4764123,6.7209916,6.7209916,2.1491077,2.1491077,-2.96752,0,6.5560465,5.8176703,0,14,14,1,0,15.058824,6.8052931,3.7288942,10.781568,4.7606769,2.5605245,3.0192683,7,0,1,0,1.758,-2.93857,5.6474071,1,1,6,1,1,3,0,0,0,1.6255244,-1.6255244,0.18220991,0.18166974,15.808495,40.062103,0,71.316856,0,36.11655,0,0,0,0,0,0,66.072403,0,0.55449229,0.28805229,0.28805229,0.44550768,0.71194768,0.15745538,127.18745,66.072403,66.072403,102.18895,163.304,36.11655,0.5,1,0,0,0,0,1,0,0,0,1,0,229.3764,0,0,0,229.3764,0,4,0,1,0,0,0.7647059,1.168,0,22.576544,21.999775,50.935009,54.095581,70.767738,0,52.929554,0,2.7567475,5.5775399,76.809822,0,50.935009,6.37115,2.7567475,52.929554,15.490929,70.767738,98.419998,0.52255934,5.0874629,2.8034823,7.9072642,229.3764,247.61145,27.133842,0,0,0,133.88701,68.35556,27.133842,239.183,504,26,80
C(C)c1c2c(ccc1)cccc2,1-ethylnaphthalene,,5.9099998,1127-76-0,29.121515,0,0,1,1,0,0,10,0,24,0,0,12,12,24,1,0,0,12,0,0,12,0,0,0,0,0,2.0203762,-2.4217205,-0.57309335,0.62878484,2.3690064,-2.3073509,-0.46427566,0.73583031,2.5010202,-2.154846,-0.43101832,0.78104299,2.6592162,13.118484,1,0.07692308,11,25,0,13,2,1,0.07692308,14,0,8.3889055,7.2485585,7.2485585,8.3889055,5.9150147,4.3820271,4.3820271,5.9150147,0,0,0.67246038,6,0,-0.77243525,-0.36601561,0.068365231,2.3102381,-0.69129533,-0.2383188,0.15186252,2.492317,-0.51293147,-0.19117226,0.17827432,2.6309798,0,2.1817944,2.1817944,3.9274275,3.9274275,-4.7419124,0,5.2825251,5.1429324,0,14,14,1,0,8.5917158,3.8062284,1.7013233,5.9571776,2.5404601,1.1017259,1.2611644,0,0,1,0,4.2407999,-4.2519002,5.2561812,0,1,11,1,2,1,0,0,0,0.03138575,-0.03138575,0.83999789,0.70661873,45.216946,0,0,0,0,0,0,117.28508,0,0,0,0,0,0,1,0.72174537,0,0,0.27825466,0,162.50203,117.28508,0,0,45.216946,0,0.5,1,0,0,0,0,1,0,0,0,1,0,162.50203,0,0,0,162.50203,0,3,0,2,0,0,0,3.4021699,0,0,0,0,3.185575,18.868406,0,128.64822,0,33.326015,5.3326001,0,0,0,3.185575,5.1459289,142.3707,0,33.326015,0,0.68129086,4.7004399,2.3230491,6.8814173,162.50203,214.33531,0,0,0,0,162.50203,0,0,156.228,182,17,60
O=C(O)CCCCCCCC,n-nonanoic acid,,3.4400001,112-05-0,29.446274,1,0,0,1,2,0,0,0,29,2,4,11,8,35.293472,1.2170163,0,0,9,0,0,18,0,0,2,0,0,2.8027201,-2.692225,-0.33624497,0.31047317,2.6351192,-2.5316136,-0.27668923,0.30315164,2.7974484,-2.4429219,-0.16735956,0.42282993,2.8840032,20.635727,7,0.69999999,0,28,1,10,8,7,0.69999999,27,0,8.5270977,7.3052092,6.4497476,6.5270977,5.2700558,4.4883909,4.0606604,4.115355,0,0,0.7416358,9,0,-0.80213106,-0.32548475,0.017136684,2.3918049,-0.87253505,-0.20371461,0.012818377,2.5244157,-0.53182375,-0.17245631,0.11750174,2.6038845,2.2712862,4.9209347,2.1135626,2.9591401,3.0387177,-2.65572,0,0.95450443,4.5778265,-0.9902826,4.9917912,14,1.0562226,2.7625296,11,8.1000004,10,10.06763,7.3419299,8.9861403,6.7196212,2,1,1,0,3.0480001,-2.8868301,4.6742606,0,1,0,1,0,7,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,124.25941,15.808495,0,0,0,0,14.708499,45.216946,0,13.566921,0,0,13.566921,0,0.8445639,0.14916059,0.074580297,0.1554361,0.85083938,0.080855802,153.63483,27.133842,13.566921,28.275419,154.77641,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,181.91025,0,0,0,181.91025,0,5,0,0,0,0,0,2.8216,0,7.7454643,23.862217,25.385227,0,0,0,0,132.07884,33.326015,4.56288,23.862217,0,25.385227,0,0,132.07884,7.7454643,33.326015,37.299999,0.64681429,4.321928,3.0183716,6.5160789,181.91025,188.90269,0,0,0,0,140.06792,14.708499,27.133842,158.241,212,8,40
O=C(OCc1ccccc1)C,benzylacetate,,4.4200001,140-11-4,24.111931,1,1,0,0,1,0,6,0,21,0,1,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.0736187,-2.325546,-0.56122589,0.62020659,2.3314674,-2.2577715,-0.45783931,0.71944451,2.4347599,-2.0639081,-0.42688936,0.76100105,2.5895793,13.80607,2,0.18181819,6,21,1,11,2,3,0.27272728,14,0,8.1044483,6.4103546,5.5938582,6.3973413,5.2876935,3.4611604,2.7642369,3.8020952,0,0,0.75937784,7,0,-0.75376987,-0.39613864,0.065761991,2.0964622,-0.82963347,-0.26358944,0.14397505,2.2238314,-0.47667417,-0.1921088,0.16955161,2.3710258,2.3706808,4.2856307,4.2856307,1.9013332,1.9013332,-2.0039995,0,4.0198112,4.3100848,0,14,14,1,0,9.090909,4.7928996,3.7869823,6.5231295,3.3107662,2.5274951,1.9633234,2,0,1,0,1.973,-1.77397,4.4185634,0,1,6,1,1,2,0,0,0,0.56482798,-0.56482798,0.48280746,0.52482253,2.2085397,0,29.408449,22.058474,0,14.708499,0,79.042473,0,0,0,0,16.070677,0,0.81174481,0.58174205,0.098293334,0.18825516,0.41825792,0.089961827,132.71794,95.113152,16.070677,30.779177,68.383965,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,0.63636363,2.0160999,0,7.7454643,34.862103,0,3.185575,0,0,88.215919,0,54.252274,4.2117,34.862103,0,0,3.185575,0,109.14218,7.7454643,33.326015,26.299999,0.68403846,4.4594316,2.6487896,6.559793,163.49712,184.48918,13.566921,0,0,0,132.71794,17.212255,13.566921,150.177,174,10,48
Brc1ccc(S(=O)(=O)NN)cc1,4-bromobenzenesulfonichydrazide,,4.0300002,2297-64-5,24.98155,1,0,0,1,3,0,6,0,19,2,5,12,7,41.549362,2.1868086,0,1,6,0,0,7,0,2,2,0,1,2.4625676,-2.3792753,-0.6244176,0.68403894,2.3748131,-2.7211101,-0.53807992,0.80591482,2.3665721,-2.0152972,-0.49986199,0.85431087,2.7435217,14.098449,2,0.16666667,6,19,0,12,3,2,0.16666667,13,0,9.1902342,8.3919535,3.309401,3.9831276,5.5596786,5.3167677,1.8213673,2.6329932,0,0,1.2010281,7,0,-0.83827591,-0.3954604,0.092402227,2.1251013,-1.4429274,-0.44845626,0.16445385,2.1847768,-0.46905759,-0.19720189,0.2163662,2.4281142,6.037931,9.5050392,2.5566528,0.56494927,0.56273079,-1.8570678,1.4229267,3.1822712,4.9193807,-0.005237061,9.2786322,14,1.0332698,0.003130355,10.083333,3.8062284,2.4930749,11.47832,4.386395,2.9008112,4.1957035,4,3,1,0,1.029,-2.6818099,5.0353074,1,1,6,1,1,1,0,0,0,0.64109504,-0.64109504,0.46811238,0.36768043,33.869198,10.105608,31.616989,0,0,0,4.1846013,55.438519,0,21.480953,0,32.016521,0,0,0.80816776,0.57725936,0.16965777,0.19183226,0.42274064,0.022174491,152.51126,108.936,32.016521,36.201126,79.776398,4.1846013,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,188.71239,0,0,0,188.71239,0,4,1,1,0,0,0.75,0.60110003,49.05714,48.171688,6.6407428,0,0,4.6058383,0,70.572739,0,45.954094,4.8650899,48.171688,0,20.888313,0,32.774666,70.572739,0,52.594837,72.190002,0.65002245,4.5849624,2.5105233,6.8564243,188.71239,203.19923,32.016521,0,0,11.81367,113.29564,10.105608,65.31115,251.104,195,16,58
O=C(CCCCCCCC)C,2-Decanone,,4.4000001,693-54-9,31.73786,0,0,1,2,1,0,0,0,31,0,1,11,9,33.922241,1.0942659,0,0,10,0,0,20,0,0,1,0,0,2.8027201,-2.6954699,0.022977512,0.034142766,2.6362002,-2.5353413,0.123,0.123,2.7992597,-2.4445128,0.1057,0.1057,2.8885989,22.82214,7,0.69999999,0,30,1,10,9,7,0.69999999,29,0,8.5270977,7.857996,7.4497476,7.5270977,5.2700558,4.7647843,4.5606604,4.6927052,0,0,0.67935735,9,0,-0.80220431,-0.1370225,-0.12585723,2.4225104,-0.81082696,-0.037,-0.037,2.5561304,-0.53191751,-0.054299999,-0.054299999,2.6389439,1.6570899,2.7749107,2.7749107,3.7553115,3.7553115,-3.1736083,0,0.68980438,4.8165741,0,14,14,1,0,11,8.1000004,10,10.06763,7.3419299,8.9861403,6.7196212,1,0,1,0,3.224,-3.2297001,4.9695516,0,1,0,1,0,7,0,0,0,0.2960476,-0.2960476,0.51034415,1,124.25941,45.216946,0,8.458519,0,0,0,45.216946,0,0,0,0,13.566921,0,0.92915511,0.070844874,0.070844874,0.070844874,0.92915511,0,177.93488,13.566921,13.566921,13.566921,177.93488,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,1,0,0,0,1,3.326,0,5.6876111,23.862217,0,0,0,0,0,132.07884,66.652031,4.8674002,23.862217,0,0,0,0,132.07884,5.6876111,66.652031,17.07,0.64681429,4.321928,3.0183716,6.5160789,191.5018,200.34964,13.566921,0,0,0,169.47636,8.458519,13.566921,156.269,212,8,40
ClCCCCCCCCO,8-Chloro-1-octanol,,4.8400002,23144-52-7,28.397482,1,0,0,1,1,0,0,0,27,1,2,10,9,34.895096,1.2924109,0,0,8,1,0,17,0,0,1,0,0,2.6476049,-2.6888235,-0.27692693,0.28484637,2.6323133,-2.5602083,-0.12914273,0.51336378,2.780333,-2.4404235,-0.12180749,0.559506,2.8821115,19.004519,7,0.77777779,0,26,0,9,9,7,0.77777779,26,0,7.6568542,7.2379613,5.6568542,5.6568542,4.9142137,4.6180115,3.5,3.5,0,0,0.8097629,9,0,-0.80278015,-0.28634742,-0.023176344,2.3569577,-0.87370831,-0.12177449,0.074438974,2.4839869,-0.53120345,-0.11984738,0.22651255,2.5737021,1.6965072,3.1466568,2.0495229,2.5912294,2.5912294,-1.8948793,0,0,4.3896384,0,14,14,1,0,10,9,9.1428576,11.541966,10.564281,10.879798,12.193257,1,1,1,0,2.802,-1.9908,4.638103,1,1,0,1,0,7,0,0,0,0.33413923,-0.33413923,0.54499269,0.65968311,94.850967,18.119701,0,22.058474,0,0,0,0,0,29.581947,0,13.566921,0,0,0.92385751,0.24216719,0.076142512,0.076142512,0.75783283,0,164.61108,43.148869,13.566921,13.566921,135.02914,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,178.17801,0,0,0,178.17801,0,5,1,0,0,0,1,2.5581,25.385227,0,0,40.109695,0,0,0,0,113.21043,39.148643,4.5507798,0,25.385227,0,0,0,113.21043,40.109695,39.148643,20.23,0.68007702,4.1699252,2.9572949,6.2278051,178.17801,182.20148,0,0,0,0,164.61108,0,13.566921,164.67599,165,7,34
S(=O)(=O)(N)c1ccc(CCN)cc1,4-(2-aminoethyl)benzene sulfonamide,,3.6099999,35303-76-5,28.785517,1,0,0,1,3,0,6,0,25,2,5,13,8,45.076855,1.8030742,0,0,8,0,0,12,0,2,2,0,1,2.3265607,-2.4821169,-0.62646937,0.71708477,2.4338727,-2.6667359,-0.53807992,0.80591482,2.4323215,-2.208883,-0.49986199,0.85431087,2.7412612,18.274485,3,0.23076923,6,25,0,13,3,3,0.23076923,19,0,9.8973408,7.9195566,4.7236147,5.3973413,6.0370235,5.402648,2.6749206,3.5412414,0,0,0.91086906,8,0,-0.83916247,-0.3968057,0.091144443,2.2913747,-1.3632711,-0.42574358,0.16445385,2.3253438,-0.50845265,-0.20401703,0.19305076,2.5620081,6.1158481,10.253122,2.9506006,-2.7821884,-0.058080401,-1.2708704,1.426339,3.0648522,5.2123933,0.99762976,14,4.3758264,1.0180653,3.7420187,11.076923,4.4814816,3.3240998,10.338454,4.1569247,3.0672765,3.3058598,4,4,1,0,-0.322,-1.33788,5.2088394,0,1,6,1,1,3,0,0,0,0.71995944,-0.71995944,0.41424066,0.33010161,57.531094,0,51.916496,0,0,4.1846013,0,2.2085397,20.13512,17.742489,0,32.016521,0,0,0.80509245,0.38820216,0.17237757,0.19490753,0.61179787,0.022529973,149.53374,72.102669,32.016521,36.201126,113.63219,4.1846013,0.5,1,0,0,0,0,1,0,0,0,1,0,185.73486,0,0,0,185.73486,0,4,0,1,0,0,0.07692308,-0.16483,64.188622,48.171688,6.6407428,18.439579,3.185575,20.41914,0,70.572739,0,0,5.0573602,48.171688,0,1.5507339,3.185575,64.188622,89.441139,18.439579,6.6407428,86.18,0.6193822,4.7004399,2.7700186,7.0582304,185.73486,206.57854,32.016521,0,0,20.13512,105.73512,10.105608,69.894135,200.26199,262,16,62
O=[N+]([O-])c1c([N+](=O)[O-])ccc(CO)c1,3 4-dinitrobenzyl alcohol,,4.4499998,79544-31-3,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.6371307,-2.2729864,-0.5849306,0.66026312,2.363029,-2.1756487,-0.49333903,0.58260238,2.4544091,-2.0300882,-0.41073024,0.80402684,2.56917,9.0712423,3,0.21428572,6,20,2,14,2,3,0.21428572,12,0,10.715178,6.9137917,3.9391575,4.5604777,6.5577493,3.5853255,2.0915873,2.8745749,0,0,1.0084387,7,0,-0.7881552,-0.42300025,0.12832192,2.2154126,-0.81513345,-0.25500464,0.080357082,2.2988987,-0.49833548,-0.19593732,0.24445631,2.4200044,6.837327,4.7182736,3.4245472,1.8153807,1.8153807,-2.4444065,0,5.4393239,4.626235,0,14,14,1,0,12.071428,5.1855955,2.994329,8.5202646,3.5512383,2.0034289,2.1612494,7,1,1,0,1.289,-2.7363601,4.3876853,1,1,6,1,1,3,0,0,0,1.2476887,-1.2476887,0.28529698,0.20688647,18.017035,39.673058,0,0,22.058474,0,13.399102,0,0,0,0,13.566921,67.862099,0,0.33045703,0.46643695,0.46643695,0.66954297,0.53356302,0.20310603,57.69009,81.429016,81.429016,116.8866,93.147667,35.457577,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,174.57669,0,0,0,174.57669,0,4,1,1,0,0,0.071428575,1.2617,25.385227,14.171232,0,101.87002,3.185575,0,0,52.929554,0,26.439754,4.5878601,14.171232,25.385227,101.87002,3.185575,5.513495,73.855812,0,0,111.87,0.59167278,4.8073549,2.5822325,7.3351154,174.57669,190.47861,0,0,0,0,93.147667,67.862099,13.566921,198.134,293,20,66
OCCCCCCCCCC,1-decanol ,,5.4000001,112-30-1 ,33.071445,0,0,1,2,1,0,0,0,33,1,2,11,10,35.138229,1.0647948,0,0,10,0,0,22,0,0,1,0,0,2.6909156,-2.7153177,-0.21554419,0.28445131,2.6483204,-2.5640016,-0.12588163,0.27622572,2.814126,-2.4637592,-0.12173297,0.34987584,2.90062,24.050554,8,0.80000001,0,32,0,10,10,8,0.80000001,32,0,8.3639612,7.8111744,7.3639612,7.3639612,5.4142137,5.0233345,4.7071066,4.7071066,0,0,0.67935735,10,0,-0.80464542,-0.22584835,-0.024498237,2.4636335,-0.87370676,-0.1188841,-0.024761284,2.603812,-0.53375471,-0.11862968,0.042785246,2.6763337,1.3327054,2.6017675,1.5047138,3.9743183,3.9743183,-3.2167645,0,0,4.893784,0,14,14,1,0,11,10,10,11,10,10,10,1,1,1,0,3.645,-3.52352,5.0372152,0,1,0,1,0,8,0,0,0,0.22042599,-0.22042599,0.82614315,1,155.8764,0,0,22.058474,0,0,0,76.833931,0,0,0,13.566921,0,0,0.92915511,0.070844874,0.070844874,0.070844874,0.92915511,0,177.93488,13.566921,13.566921,13.566921,177.93488,0,0.5,1,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,0,0,0,0,1,3.1194,25.385227,0,0,20.926258,0,0,0,0,150.94725,33.326015,4.9695802,0,25.385227,0,0,0,150.94725,20.926258,33.326015,20.23,0.64681429,4.321928,3.1036434,6.5080428,191.5018,200.34964,0,0,0,0,177.93488,0,13.566921,158.285,220,8,38
O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(=O)O)c1,3 5-dinitrobenzoic acid,,2.9400001,99-34-3,21.999172,1,1,0,0,2,0,6,0,19,2,4,15,8,35.549362,1.8710191,0,0,7,0,0,4,0,2,6,0,0,2.6709969,-2.1070769,-0.60564363,0.66309261,2.3159897,-2.1254365,-0.53219718,0.68578243,2.3702374,-1.9018711,-0.41121328,0.78769881,2.5198505,7.8428278,3,0.2,6,19,3,15,0,3,0.2,10,0,11.585422,7.114933,3.7320509,4.4307213,6.9135914,3.5872922,1.9820508,2.7828231,0,0,1.0532795,6,0,-0.69599873,-0.49029005,0.17757317,2.1745486,-0.85460079,-0.4044345,0.21722755,2.2276015,-0.49550107,-0.24086788,0.26997957,2.3854113,7.8472252,6.4922385,3.5408614,1.3551633,1.6280295,-2.5887227,0,6.5820422,4.7899346,-0.99899948,4.0006523,14,1.0079421,4.1178613,13.066667,5.3650794,3.5,8.8159332,3.5065129,2.228224,2.060879,8,1,1,0,1.564,-2.9347401,4.4032984,1,1,6,1,1,3,0,0,0,1.4340694,-1.4340694,0.22638251,0.18011364,0,41.881596,0,15.808495,0,13.399102,14.708499,0,0,13.566921,0,0,81.429016,0,0.39413452,0.52543855,0.45039761,0.60586548,0.47456148,0.15546787,71.257011,94.995941,81.429016,109.53662,85.797691,28.107601,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,180.79362,0,0,0,180.79362,0,4,1,1,0,0,0.80000001,1.2012,0,21.916697,0,127.25524,27.047791,0,0,52.929554,0,5.513495,4.67101,38.033447,0,127.25524,3.185575,5.513495,52.929554,7.7454643,0,128.94,0.56650949,4.9068904,2.5597928,7.5440364,180.79362,197.55914,0,0,0,0,71.089195,82.570595,27.133842,212.11699,354,21,72
Oc1cnccc1,3-hydroxypyridine,,2.25,109-00-2,14.035965,1,1,0,0,2,0,6,0,12,1,3,7,5,19.800268,1.6500224,0,0,5,0,0,5,0,1,1,0,0,2.2149367,-2.1052003,-0.72055537,0.77262008,2.0730617,-1.9642198,-0.66059327,0.80107701,2.261744,-1.8009305,-0.57514447,0.91378075,2.3733675,6.7860351,0,0,6,12,0,7,0,0,0,6,0,5.112884,3.7038283,2.809401,3.4057775,3.3938468,1.9840215,1.2440169,1.8164966,0,0,0.80325073,4,0,-0.75729376,-0.41354024,0.15692054,1.7815139,-0.76219165,-0.30647385,0.16232511,1.940143,-0.42953688,-0.23775229,0.2510671,2.0652804,2.9064317,3.7194605,1.7656946,0.52268142,0.59103769,-0.86926776,0,3.2511265,2.710995,0.006386809,9.1776476,8.8808737,1.6803955,0.10709582,5.1428571,2.34375,1.5,3.3841679,1.4141724,0.81847239,0.68368524,2,1,1,0,0.36500001,0.23521,2.7560308,0,1,6,1,1,0,0,0,0,0.42846778,-0.42846778,0.35000938,0.56049842,31.616989,20.299505,28.758026,0,0,0,0,0,0,0,13.566921,5.6825762,0,0,0.94313103,0.19264135,0.05686897,0.05686897,0.80735868,0,94.24144,19.249496,5.6825762,5.6825762,80.674522,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,99.924019,0,0,0,99.924019,0,3,0,1,0,0,0.2857143,0.78719997,25.385227,16.78553,0,0,0,0,0,69.71508,0,5.2434282,2.5901799,0,42.170757,0,5.2434282,0,69.71508,0,0,33.119999,0.86312056,3.8073549,1.7608353,5.2548308,99.924019,112.12065,5.6825762,0,0,0,80.674522,0,19.249496,95.100998,42,5,30
O=[N+]([O-])c1ccc(C)cc1,4-Methylnitrobenzene,,4,99-99-0,19.691551,1,1,0,0,0,0,6,0,17,0,0,10,8,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3101141,-2.261477,-0.50806129,0.49553996,2.263509,-2.1242058,-0.34755325,0.60826105,2.4003286,-1.9903004,-0.29800799,0.6817739,2.5343034,8.9084492,1,0.1,6,17,1,10,1,1,0.1,10,0,7.5604777,5.5731111,4.309401,4.9831276,4.6983771,2.9101224,2.3213673,3.2103434,0,0,0.83095485,6,0,-0.75640368,-0.40158829,0.021802187,2.0654914,-0.80913919,-0.21807425,0.11733149,2.1955597,-0.4924292,-0.16213821,0.18760051,2.3211863,2.9085493,2.7447095,2.7447095,2.3102033,2.3102033,-2.2981336,0,4.2505288,3.7642231,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.5139828,2.2070715,1.420032,1.2169753,3,0,1,0,2.1389999,-2.64903,3.7593644,1,1,6,1,1,1,0,0,0,0.53804386,-0.53804386,0.535299,0.480068,61.02544,35.645023,0,0,0,6.6995511,0,2.2085397,0,0,0,0,33.931049,0,0.70876127,0.25904733,0.24321657,0.29123873,0.74095267,0.048022151,98.878998,36.139587,33.931049,40.6306,103.37001,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,139.5096,0,0,0,139.5096,0,3,1,1,0,0,0,1.9032201,0,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,36.082764,3.78334,7.0856161,0,50.935009,3.185575,2.7567475,70.572739,0,33.326015,45.82,0.72192812,4.321928,2.3442218,6.3056221,139.5096,156.5452,0,0,0,0,105.57855,33.931049,0,137.138,120,11,46
Nc1cnccc1,3-aminopyridine,,2.1800001,462-08-8,15.000758,1,1,0,0,1,0,6,0,13,1,2,7,5,18.986301,1.4604846,0,0,5,0,0,6,0,2,0,0,0,2.2149367,-2.1793838,-0.57701647,0.65768349,2.0984545,-2.3261192,-0.48871303,0.74664748,2.2337778,-1.8373485,-0.45025209,0.79176557,2.4343472,7.2192421,0,0,6,13,0,7,0,0,0,7,0,5.112884,3.8339648,2.809401,3.4057775,3.3938468,2.0490899,1.2440169,1.8164966,0,0,0.76652658,4,0,-0.80659223,-0.34991011,0.079744376,1.8236948,-1.334193,-0.25498033,0.15310618,1.952328,-0.40644106,-0.19966161,0.17682666,2.1285336,3.1289105,4.0850401,1.1929861,0.29650688,0.35233223,-0.81957263,0,3.308557,2.8705401,0.1223181,14,7.8558464,1.4499345,0.077782236,5.1428571,2.34375,1.5,3.078604,1.2587703,0.70923597,0.55360794,2,2,1,0,0.001,0.15238,2.850877,1,1,6,1,1,0,0,0,0,0.33999559,-0.33999559,0.3319965,0.70947939,31.616989,26.999058,20.299505,0,0,0,0,0,17.742489,0,0,5.6825762,0,0,0.94447392,0.22889315,0.055526108,0.055526108,0.77110684,0,96.658043,23.425066,5.6825762,5.6825762,78.91555,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,102.34062,0,0,0,102.34062,0,3,0,1,0,0,0.2857143,0.6638,32.897186,16.78553,0,0,0,0,0,69.71508,0,2.7567475,2.8649399,0,16.78553,0,0,2.7567475,102.61227,0,0,38.91,0.86312056,3.8073549,1.7608353,5.2548308,102.34062,114.8936,5.6825762,0,0,17.742489,78.91555,0,23.425066,94.116997,42,5,30
N#Cc1ccc(C)cc1,p-tolunitrile,,4.48,104-85-8,19.847551,1,1,0,0,1,0,6,0,16,0,1,9,7,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.242151,-2.270591,-0.64588809,0.70039052,2.2225797,-2.1200888,-0.53807992,0.78438485,2.3730776,-1.9818686,-0.47015509,0.85431087,2.5260324,8.3124495,0,0,6,16,0,9,1,1,0.11111111,9,1,6.6902347,5.2566147,4.809401,5.6902347,4.3256984,2.7949741,2.5713673,3.6185918,0,0,0.69648081,6,0,-0.76015842,-0.38548249,0.08101362,1.9940691,-0.6042636,-0.26386139,0.16445385,2.1368768,-0.4787485,-0.21605732,0.19305076,2.2891371,1.8158504,2.1490626,2.1490626,2.42099,2.42099,-2.3422704,0,4.3343887,3.6998444,0,14,14,1,0,7.1111112,3.2396693,2,4.3408594,1.835263,1.0516084,0.88517988,1,0,1,0,1.864,-2.2097299,3.8043706,0,1,6,1,1,1,0,0,0,0.21977571,-0.21977571,0.45688829,0.86829734,61.02544,2.2085397,20.299505,0,0,0,0,33.825527,0,0,17.742489,0,0,0,1,0.38169834,0,0,0.61830169,0,135.1015,51.56802,0,0,83.533485,0,0.5,1,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.866704,0,0,0,47.661102,6.37115,0,0,70.572739,0,33.326015,3.5894001,0,31.059357,0,22.972897,0,70.572739,0,33.326015,23.790001,0.7642045,4.1699252,2.2501361,5.9860415,135.1015,158.07326,17.742489,0,0,0,97.059509,20.299505,17.742489,117.151,90,9,40
Ic1ccc(OC)cc1,4-iodoanisole,,5.2600002,696-62-8,23.139551,1,1,0,0,1,0,6,0,16,0,1,9,8,24.697031,1.5435644,0,0,7,0,0,7,1,0,1,0,0,2.2327912,-2.2441862,-0.64103836,0.60750943,2.1838796,-2.24454,-0.53807992,0.80591482,2.3491881,-1.9591694,-0.34162909,0.85431087,2.5285983,13.158449,1,0.11111111,6,16,0,9,1,1,0.11111111,10,0,6.6902347,7.2531123,4.309401,4.9831276,4.3256984,3.7014711,1.8213673,2.6329932,0,0,1.2906117,6,0,-0.78896284,-0.37934065,0.027270803,1.9422567,-0.88675034,-0.26386139,0.16445385,2.1356461,-0.48334399,-0.19599518,0.19305076,2.3116984,1.223258,2.1916604,2.1916604,2.7971981,2.7971981,-2.8822823,0,3.4619205,4.4326196,0,14,14,1,0,7.1111112,3.2396693,2,7.8513646,3.6249802,2.2665362,3.1623378,1,0,1,0,3.052,-2.42678,4.7281027,0,1,6,1,1,1,0,0,0,0.37020591,-0.37020591,0.48931307,0.88514113,66.274071,8.458519,0,35.658428,0,0,0,46.990013,0,0,0,0,0,2.503756,0.98434025,0.30955896,0.015659751,0.015659751,0.69044101,0,157.38104,49.493771,2.503756,2.503756,110.39102,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.8848,0,0,0,159.8848,0,3,0,1,0,0,1,2.2997999,10.999887,0,1.6596429,0,0,35.383869,0,70.572739,0,62.025436,4.5711002,0,10.999887,1.6596429,5.2434282,0,70.572739,0,92.165878,9.2299995,0.7642045,4.1699252,2.2501361,5.9860415,159.8848,175.87007,2.503756,0,0,0,157.38104,0,2.503756,234.036,90,9,40
[nH]1nncn1,1-H-tetrazole,,3.1600001,288-94-8,7.4935861,0,0,1,1,4,0,5,0,7,2,6,5,0,9.6514845,1.3787835,0,0,1,0,0,2,0,4,0,0,0,2.2340245,-1.7163868,-0.41044286,0.56186748,1.8598609,-1.8652602,-0.50865626,0.38411549,1.7610769,-1.4477233,-0.277134,0.81959474,2.1078186,2.8464141,0,0,5,7,0,5,0,0,0,2,0,3.5355339,2.4189911,0.57735026,0.70710677,2.5,1.1636114,0,0,0,0,1.0355642,2,0,-0.78073478,-0.3139759,0.058686361,1.4250444,-0.96365744,-0.40508723,-0.050382357,1.3169184,-0.45625764,-0.18660234,0.2776812,1.6691822,5.6307778,4.564424,0.54548442,-2.2246132,-1.161908,0.062339522,0,2.4153554,1.7667594,-0.92756993,5.8925724,14,1.3005705,4.5466895,3.2,1.4400001,0.63999999,1.7055143,0.61198235,0.18069436,0.20874894,4,1,1,0,-0.73799998,0.66453999,1.5568362,0,1,5,1,1,0,0,0,0,0.24692634,-0.24692634,1,0.41554934,0,0,0,0,24.790518,0,0,26.319006,0,18.842079,0,0,0,0,0.64560473,0.64560473,0,0.35439527,0.35439527,0.35439527,45.161087,45.161087,0,24.790518,24.790518,24.790518,0,0,0,0,0,0,1,0,0,0,1,0,69.951607,0,0,0,69.951607,0,2,0,1,0,0,1,-0.8003,0,49.866501,16.540485,0,0,0,0,16.78553,0,0,1.41777,0,49.866501,16.540485,0,0,16.78553,0,0,54.459999,0.9709506,3.321928,1,4.2402239,69.951607,65.702347,22.580544,0,0,0,0,24.790518,45.161087,70.055,15,0,20
c12c3c4c5c6c1c(ccc2ccc3ccc4ccc5)ccc6,Benzo[ghi]perylene,,3.49,191-24-2,46.721516,0,0,1,1,0,0,22,0,34,0,0,22,22,31.846691,0.93666738,0,0,22,0,0,12,0,0,0,0,0,1.485598,-2.2974417,-0.67257917,0.71322793,2.2590244,-2.0464551,-0.53724754,0.84778476,2.5203052,-1.9065664,-0.49443367,0.91395825,2.6629472,13.118484,0,0,27,39,0,27,0,0,0,12,0,14.258784,11.928204,11.928204,14.258784,10.915816,7.7200847,7.7200847,10.915816,0,0,0.71876663,7,0,-0.75043976,-0.43444988,0.089237086,2.7082179,-0.53494406,-0.27092123,0.18348292,2.9519608,-0.39414871,-0.21261495,0.23100339,3.0872235,0,3.4967723,3.4967723,6.2114062,6.2114062,-8.6170835,0,12.288961,8.9292421,0,14,14,1,0,13.308642,4.7619047,1.6930274,8.6395073,3.0210669,1.0562716,1.1863877,0,0,1,1,6.6939998,-9.6772804,8.9103613,1,1,27,0,6,0,2,0,0,0,0,0,0,211.78734,0,0,0,0,0,0,211.78734,0,0,0,0,0,0,1,0,0,0,1,0,211.78734,0,0,0,211.78734,0,0.2857143,0.40000001,0,0,0,0,1,0,0,0,1,0,211.78734,0,0,0,211.78734,0,5,0,6,0,0,0,6.3281999,0,0,0,0,0,0,0,237.44786,0,0,9.6344004,0,0,0,0,25.729645,211.71822,0,0,0,0.5046342,5.7548876,2.6616139,8.6915483,211.78734,367.63254,0,0,0,0,211.78734,0,0,276.33798,815,49,138
O=C(Oc1ccc(C(=O)O)cc1)C,4-acetoxybenzoic acid,,3.5799999,2345-34-8,24.382343,1,1,0,0,3,0,6,0,21,2,5,13,7,31.709341,1.5099686,0,0,9,0,0,8,0,0,4,0,0,2.2511129,-2.2121317,-0.61105597,0.65778923,2.2571776,-2.2306371,-0.52202493,0.70804608,2.3444865,-1.9482287,-0.43093276,0.79485679,2.5276849,12.577656,2,0.15384616,6,21,2,13,1,3,0.23076923,13,0,9.8449354,6.9813595,5.309401,6.1378284,6.0922241,3.6114707,2.5713673,3.5436769,0,0,0.86632162,8,0,-0.72684181,-0.47655633,0.10880478,2.0870938,-0.91094828,-0.37820116,0.16714616,2.1921699,-0.46899965,-0.22393815,0.21715173,2.3655276,4.4466844,6.8995628,4.0818353,1.2416188,1.5318935,-2.0466647,0,5.3459368,4.6785083,-0.99488312,4.7112312,14,1.0326169,3.144897,11.076923,5.0242214,3.7037036,7.7547617,3.4007666,2.435533,2.0286257,4,1,1,0,1.516,-1.7078,4.6055541,0,1,6,1,1,2,0,0,0,0.94071227,-0.94071227,0.34468266,0.29335311,63.233978,2.2085397,37.86697,0,0,14.708499,14.708499,0,0,13.566921,0,0,29.637598,0,0.66433096,0.24557649,0.16846149,0.33566907,0.7544235,0.16720758,116.87641,43.204517,29.637598,59.054596,132.72649,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,175.931,0,0,0,175.931,0,4,0,1,0,0,0.46153846,1.3101,10.999887,15.490929,23.862217,25.385227,27.047791,0,0,70.572739,0,38.569443,4.4710302,47.724434,10.999887,25.385227,8.4290028,0,70.572739,15.490929,33.326015,63.599998,0.6193822,4.7004399,2.8132851,7.0532775,175.931,198.65022,13.566921,0,0,0,103.30949,31.920755,40.700764,180.159,270,15,60
O=C(O)C1CC2C(CC1)CCCC2,decalin-2-carboxylic acid,,3.6600001,13032-41-2,32.966274,1,1,0,0,2,0,0,0,31,2,4,13,10,38.46769,1.2408931,0,0,11,0,0,18,0,0,2,0,0,1.9120129,-2.8981349,-0.48369461,0.5012874,2.8513627,-2.7922208,-0.41913396,0.58653283,2.9630899,-2.6470778,-0.35374776,0.61413491,3.1020982,20.635727,1,0.071428575,0,32,1,14,1,1,0.071428575,31,0,9.2591486,8.0372601,7.1817985,7.2591486,6.2708569,5.499229,5.0714984,5.1161566,3,3,0.78163487,7,0,-0.79759073,-0.40420339,0.02645749,2.7887142,-0.88388199,-0.31588537,0.11438588,2.8885124,-0.52997386,-0.22864848,0.13329244,3.0062256,2.2794421,5.0877256,2.2810142,2.6730311,2.8076398,-2.5184989,0,0.95450383,5.1469378,-0.99023455,4.9939551,14,1.0564572,2.7595885,9.5510206,4.0221605,2.0833333,8.8699131,3.7106178,1.9112031,2.5317583,2,1,1,0,2.704,-3.39974,5.1667252,0,1,11,1,2,3,0,0,0,0.41094089,-0.41094089,0.73237526,0.63661534,115.07654,2.2085397,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.82230955,0.17051645,0.085258223,0.17769043,0.82948357,0.092432208,130.85201,27.133842,13.566921,28.275419,131.99358,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.12743,0,0,0,159.12743,0,4,0,2,0,0,0,2.6775,0,7.7454643,23.862217,25.385227,13.232388,0,0,0,132.07884,0,5.04248,23.862217,0,38.617615,0,0,132.07884,7.7454643,0,37.299999,0.64772749,4.8073549,2.5712812,7.0909653,159.12743,209.96889,0,0,0,0,117.28508,14.708499,27.133842,182.263,238,18,66
O=C(C(OC)=CC(=O)O)C(=C)C,penicillic acid,,4.6799998,90-65-3,23.955931,0,0,1,2,4,0,0,0,22,2,6,12,6,32.888214,1.4949188,0,0,8,0,0,10,0,0,4,0,0,4.0138955,-2.2760096,-0.46797204,0.37768415,2.3084731,-2.2822833,-0.40076894,0.35997677,2.3485329,-2.0120227,-0.26138759,0.52128208,2.5822678,14.76407,4,0.36363637,0,21,4,11,1,4,0.36363637,17,0,9.7236147,6.9564157,5.2844572,6.0165076,5.4852695,3.1751311,1.9309037,2.6378639,0,0,0.8509804,6,0,-0.77718341,-0.44069818,-0.084479734,2.0613847,-0.87185073,-0.32792214,-0.008842922,2.0722923,-0.48657599,-0.20664927,0.10880461,2.3169739,4.6289444,7.0490937,4.2386184,0.94389063,1.2184581,-1.5504917,0,3.9277594,4.373364,-0.99582618,4.6223483,14,1.0274018,3.2663436,12,5.6122451,4.5918369,8.7772284,3.9749055,3.1702688,2.907388,4,1,1,0,0.73500001,-1.02314,4.3316483,0,1,1,1,0,4,0,0,0,1.0111115,-1.0111115,0.32289648,0.32073998,31.616989,15.808495,8.458519,35.658428,8.458519,0,14.708499,29.408449,0,13.566921,0,0,27.133842,2.503756,0.71810842,0.3876363,0.15821703,0.28189161,0.6123637,0.12367456,134.51781,72.612968,29.637598,52.804615,114.70945,23.167019,0.5,1,0,0,0,0,1,0,0,0,1,0,187.32242,0,0,0,187.32242,0,3,1,0,0,0,0.25,0.74650002,0,13.433075,58.724319,25.385227,0,43.81287,0,17.643185,0,65.426811,4.25488,58.724319,0,25.385227,8.4290028,0,17.643185,13.433075,100.81068,63.599998,0.61674827,4.4594316,2.4991717,6.873661,187.32242,188.11713,16.070677,0,0,0,120.95088,23.167019,43.204517,170.164,207,14,50
ClC(=O)OCc1ccc([N+](=O)[O-])cc1,4-nitrobenzyl chloroformate,,4.4000001,4457-32-3,24.568758,1,1,0,0,1,0,6,0,20,0,1,14,9,38.928787,1.9464394,0,0,8,1,0,6,0,1,4,0,0,2.1760948,-2.2845135,-0.50777811,0.49582243,2.3164864,-2.1699874,-0.34755325,0.72212243,2.4416342,-2.0277507,-0.31103706,0.69089323,2.573282,11.109242,3,0.21428572,6,20,2,14,2,4,0.2857143,12,0,10.552042,7.730608,4.5165076,5.2675848,6.5922241,4.0275459,2.1749206,3.0412414,0,0,0.98971581,9,0,-0.73885787,-0.40831009,0.025803644,2.1363938,-0.80914003,-0.21807425,0.27681571,2.261132,-0.49217418,-0.18408762,0.22587007,2.3889999,5.4148331,4.0751867,4.0751867,2.7174792,2.7174792,-3.1582203,0,5.4737601,4.9778419,0,14,14,1,0,12.071428,5.7777777,4.3878117,9.6347446,4.5242548,3.3858092,3.1135743,5,0,1,0,2.8299999,-3.3780799,4.9686084,1,1,6,1,1,3,0,0,0,1.0583984,-1.0583984,0.33893859,0.26860985,33.825527,35.645023,0,22.058474,0,6.6995511,17.019707,29.581947,0,0,0,13.566921,36.434803,0,0.62161762,0.4084734,0.25664026,0.37838238,0.59152657,0.12174213,121.11098,79.583672,50.001724,73.720985,115.24828,23.719257,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,194.83195,0,0,0,194.83195,0,5,1,1,0,0,0.78571427,2.7365999,0,15.146112,10.999887,50.935009,3.185575,0,0,70.572739,0,86.693863,4.9339399,41.94772,0,50.935009,3.185575,2.7567475,91.498993,8.0604954,39.148643,72.120003,0.59167278,4.8073549,2.9890025,7.2583089,194.83195,211.72137,13.566921,0,0,0,127.81052,53.45451,13.566921,215.592,347,16,64
O=C1c2c(C(=O)C=3SC(C#N)=C(C#N)SC1=3)cccc2,dithianon,,6.4099998,3347-22-6,36.911171,0,0,2,3,4,0,6,0,24,0,4,20,12,42.73613,1.7806721,0,0,14,0,0,4,0,2,2,0,2,1.8258638,-2.2709436,-0.63757491,0.6271494,2.3812852,-2.2415411,-0.46819401,0.7446683,2.4884586,-1.9287901,-0.40479821,0.94526345,2.7486672,12.168828,0,0,6,26,4,22,0,2,0.090909094,14,2,14.275657,11.469814,7.309401,8.8614426,9.6682339,7.1323018,3.8273504,5.4663267,0,0,0.90767413,9,0,-0.74090457,-0.51598227,0.07089559,2.3279574,-0.78772229,-0.32197213,0.27683172,2.4380791,-0.3993355,-0.19162789,0.45528781,2.6781132,7.2782993,1.8249968,1.8249968,4.6653781,4.6653676,-6.2042661,0,10.181083,7.8471265,0.000144502,14,10.840064,1.0014232,8.62E-05,14.917356,6.0117188,2.4934359,11.010665,4.3603153,1.7854069,2.4004986,4,0,1,0,2.056,-5.1132998,7.7962952,0,1,16,1,3,2,0,0,0,1.0958511,-1.0958511,0.18450931,0.26100048,67.651054,8.3692026,48.968216,0,16.917038,0,0,0,39.521236,0,35.484978,0,27.133842,0,0.81949729,0.41852862,0.1111835,0.18050268,0.58147138,0.069319181,199.99469,102.14006,27.133842,44.05088,141.90552,16.917038,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,244.04558,0,0,0,244.04558,0,5,0,3,0,0,0,3.0159681,0,11.375222,0,95.322205,54.095581,6.2029357,0,70.572739,0,64.439079,7.5565,47.724434,62.118713,0,45.77758,0,70.572739,11.375222,64.439079,81.720001,0.49991596,5.4594316,2.8945825,8.3802481,244.04558,322.02966,62.61882,0,0,0,123.9107,57.516052,62.61882,296.32999,724,38,108
O=Cc1ccc(C#N)cc1,4-cyanobenzaldehyde,,3.98,105-07-7,19.315966,1,1,0,0,2,0,6,0,15,0,2,10,6,22.993719,1.5329145,0,0,8,0,0,5,0,1,1,0,0,2.2247849,-2.1442506,-0.66457909,0.70621186,2.1549318,-2.0538559,-0.56539083,0.78419554,2.2646365,-1.8287946,-0.47674665,0.88306487,2.4740288,7.0840349,1,0.1,6,15,1,10,0,2,0.2,7,1,7.3973413,5.2422132,4.3867512,5.3973413,4.8637033,2.8193514,2.3600423,3.4494898,0,0,0.76349443,7,0,-0.72321337,-0.42935267,0.11593427,1.9534587,-0.77302337,-0.31129435,0.19873217,2.0591352,-0.39305335,-0.21634808,0.26476106,2.2549381,3.4230623,3.2937355,3.2937355,1.9217224,1.9217224,-2.2368882,0,5.2393298,3.8316178,0,14,14,1,0,8.1000004,4,2.2857144,4.671844,2.1428027,1.151104,1.001084,2,0,1,0,1.493,-1.74192,3.9407077,0,1,6,1,1,2,0,0,0,0.47397536,-0.47397536,0.494017,0.59738272,65.44252,2.2085397,20.299505,0,22.058474,0,0,0,0,0,17.742489,0,13.566921,0,0.74790698,0.22155218,0.096002474,0.25209302,0.77844781,0.15609056,105.69305,31.30941,13.566921,35.625397,110.00904,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,141.31845,0,0,0,141.31845,0,4,1,1,0,0,0.80000001,1.370784,0,0,20.14522,47.661102,30.233366,0,0,70.572739,0,0,3.6544499,23.862217,31.059357,0,22.972897,0,70.572739,0,20.14522,40.860001,0.72192812,4.321928,2.4572477,6.2873545,141.31845,165.15379,31.30941,0,0,0,67.651054,42.357979,31.30941,131.134,125,11,44
Clc1c(Cl)cc(Cl)c(Cl)c1,1 2 4 5-Tetrachlorobenzene,,5.02,95-94-3,20.613586,0,0,1,1,0,0,6,0,12,0,0,10,10,17.509775,1.4591479,0,0,6,4,0,2,0,0,0,0,0,2.5164964,-2.0874438,-0.67888856,0.6534434,2.1292503,-1.8518021,-0.23428583,1.0611172,2.3922322,-1.7503579,-0.24221103,1.0521083,2.4767704,3.8664141,0,0,6,12,0,10,1,0,0,6,0,7.7236147,7.6902742,3.1547005,3.7236147,4.6090608,3.9224873,1.6547005,2.2996597,0,0,1.1450063,5,0,-0.68433368,-0.40894452,0.007847302,1.843069,-0.48818061,-0.057908583,0.5280503,2.1357265,-0.36856961,-0.036409937,0.48715919,2.2022245,1.0822989,0.65522265,0.65522265,4.5268984,4.5268984,-4.1813288,0,3.8814645,4.3564911,0,14,14,1,0,8.1000004,2.9387755,1.75,11.139882,4.1908894,2.569701,4.6686015,0,0,1,0,4.3439999,-4.3220401,4.5028396,0,1,6,1,1,0,0,0,0,0.32534608,-0.32534608,0.21236297,0.25,31.616989,18.078985,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.70423245,0,0,0.29576755,0,168.02376,118.32779,0,0,49.695976,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.02376,0,0,0,168.02376,0,3,0,1,0,0,0,4.3002,0,0,0,0,0,0,14.002426,35.286369,0,156.59457,4.6482,0,0,0,14.002426,0,35.286369,0,156.59457,0,0.72192812,4.321928,2.1110144,6.3436699,168.02376,186.79199,0,0,0,0,168.02376,0,0,215.894,111,13,48
Nc1cc2[n+](CC)c(-c3ccccc3)c3c(c2cc1)ccc(N)c3.[Br-],Ethidium bromide,,5.2199998,1239-45-8,56.645859,0,0,1,1,0,1,20,2,45,1,1,25,21,63.701275,1.4155838,0,1,21,0,0,20,0,3,0,0,0,1.6023815,-2.3717346,-0.69248003,0.64201289,2.4617,-2.9960001,-0.60538679,0.74050307,2.5006936,-2.192862,-0.43073171,0.79410392,2.6744547,22.524139,2,0.074074075,22,47,0,27,2,2,0.074074075,25,0,16.681435,15.623835,12.05796,14.104083,11.685872,8.1846495,6.8438582,9.4562559,0,0,0.85317546,25,0,-1.0000036,-0.39701742,0.066139273,2.7729821,-2.996002,-0.28754526,0.14731021,2.8857212,-0.55168164,-0.19511397,0.17560451,3.0512736,5.0235844,13.426761,7.3113084,3.8553038,3.8553038,-5.1689048,0,11.25644,10.611326,0,14,14,1,0,19.753086,8.3471403,3.7040815,14.862288,6.2003708,2.7250426,3.6860678,3,4,1,0,6.3379998,-6.9601402,10.812952,1,2,22,1,4,2,0,0,0,1.369969,-1.369969,0.23521924,0.72994357,160.29349,65.241669,0,0,13.399102,0,20.299505,0,0,35.484978,0,0,0,55.41769,0.74548119,0.25962073,0.15827456,0.25451878,0.74037927,0.096244223,261.02014,90.902672,55.41769,89.116295,259.23376,33.698608,0,0,0,0,0,0,1,0,0,0,1,0,350.13641,0,0,0,350.13641,0,25,1,4,0,0,0.36000001,1.4022,126.6493,0,0,0,0,0,0,209.88039,0,57.279087,10.17888,60.854923,0,0,0,21.318848,278.30899,0,33.326015,55.919998,0.42433795,5.7548876,3.1174238,8.7136154,350.13641,438.5452,0,55.41769,17.742489,35.484978,259.23376,0,35.484978,394.31598,1750,44,132
Clc1c([N+](=O)[O-])cc([N+](=O)[O-])cn1,2-chloro-3 5-dinitropyridine,,6.6399999,2578-45-2,18.821587,1,1,0,0,1,0,6,0,15,0,1,13,7,32.238831,2.1492555,0,0,5,1,0,2,0,3,4,0,0,2.5624354,-2.0220819,-0.52042991,0.4218497,2.2773931,-2.022213,-0.2850883,0.61987686,2.3374019,-1.8479816,-0.1064407,0.73819613,2.4441688,6.4384141,2,0.15384616,6,15,2,13,1,2,0.15384616,7,0,10.008072,6.7632279,2.6547005,3.1462643,6.0197444,3.3422883,1.1160254,1.5580782,0,0,1.1343763,6,0,-0.67822069,-0.43481615,0.049433332,2.0321405,-0.81282246,-0.20407312,0.25097972,2.106838,-0.49522886,-0.092300445,0.35892975,2.2313306,7.3970184,2.4158287,2.4158287,2.5071399,2.5071399,-3.1952164,0,5.6910715,4.3077254,0,14,14,1,0,11.076923,4.4814816,2.7210884,8.4916019,3.3516748,1.9926248,2.1893146,7,0,1,0,1.575,-2.7527499,4.0217276,1,1,6,1,1,2,0,0,0,1.3084035,-1.3084035,0.24622032,0.1973812,0,8.0560684,0,36.108002,9.0107584,0,13.399102,0,29.581947,0,0,5.6825762,67.862099,0,0.43456557,0.60769761,0.43337911,0.56543446,0.39230239,0.13205533,73.746017,103.12662,73.54467,95.954536,66.573929,22.409861,0.5,1,0,0,0,0,1,0,0,0,1,0,169.70055,0,0,0,169.70055,0,3,1,1,0,0,0.15384616,1.5513999,0,30.956762,0,101.87002,0,0,3.0717793,34.85754,0,44.66214,4.2555799,14.171232,16.78553,101.87002,3.0717793,5.513495,34.85754,0,39.148643,104.53,0.6193822,4.7004399,2.4961061,7.1105013,169.70055,177.65268,5.6825762,0,0,0,87.145119,76.872856,5.6825762,203.541,240,18,62
Sc1ccccc1,thiophenol,,5.4099998,108-98-5,17.460758,1,1,0,0,0,0,6,0,13,0,0,7,6,17.086166,1.3143204,0,0,6,0,0,6,0,0,0,0,1,2.2149367,-2.1608391,-0.64730853,0.69913566,2.09549,-1.9539098,-0.53807992,0.80591482,2.3198073,-1.8221046,-0.49986199,0.85431087,2.453706,8.839242,0,0,6,13,0,7,1,0,0,7,0,5.112884,4.7283921,3.3867514,4.112884,3.3938468,2.5815041,1.9106836,2.8164966,0,0,0.79115623,4,0,-0.75067276,-0.38731766,0.080324516,1.8406656,-0.54824936,-0.26386139,0.16445385,2.0479934,-0.40709421,-0.1851557,0.19305076,2.1757345,0.58079267,2.0278628,0.56236625,1.9471015,1.9668212,-2.0076742,0,3.3187413,3.3136551,-0.73893529,6.548142,14,1.7756519,0.80064142,5.1428571,2.34375,1.5,4.4870949,1.9911319,1.236807,1.2763425,0,0,1,0,2.395,-2.4028599,3.4585996,0,1,6,1,1,0,0,0,0,0.050713375,-0.050713375,0.703614,1,83.227074,0,0,0,0,0,0,0,31.384512,0,0,0,0,0,1,0.27383366,0,0,0.72616631,0,114.61159,31.384512,0,0,83.227074,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,114.61159,0,0,0,114.61159,0,3,1,1,0,0,1,1.9753,0,0,0,0,0,1.5507339,0,88.215919,46.107109,0,3.3694999,0,0,1.5507339,0,0,88.215919,0,46.107109,38.799999,0.86312056,3.8073549,1.7608353,5.2548308,114.61159,131.62003,0,0,0,0,83.227074,31.384512,0,110.18,42,5,30
Oc1ccc(C)cc1,4-Methylphenol,,4.0599999,106-44-5,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.2646422,-2.2781928,-0.64314246,0.70280874,2.2242036,-2.1145222,-0.53807992,0.80591482,2.4045694,-1.9867636,-0.49986199,0.85431087,2.5280378,8.745656,0,0,6,16,0,8,1,0,0,10,0,5.9831276,4.7566147,4.309401,4.9831276,3.7876937,2.5449741,2.3213673,3.2103434,0,0,0.73169494,5,0,-0.7653659,-0.38192928,0.08246544,1.9880942,-0.76172304,-0.26386139,0.16445385,2.1711168,-0.47905454,-0.21605732,0.19305076,2.2799408,0.86905694,3.2382908,1.4450587,1.8578451,1.8576645,-1.5730939,0,3.2519696,3.2879486,-0.002632167,9.5785418,14,1.0184314,0.001571274,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,1,1,1,0,1.896,-1.49685,3.3481097,0,1,6,1,1,0,0,0,0,0.21595095,-0.21595095,0.60601151,0.87961942,61.02544,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.40549201,0,0,0.59450799,0,116.87641,47.392448,0,0,69.483955,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,116.87641,0,0,0,116.87641,0,3,0,1,0,0,0,1.7006201,25.385227,0,0,0,3.185575,0,0,70.572739,0,38.569443,3.28438,0,25.385227,0,8.4290028,0,70.572739,0,33.326015,20.23,0.8112781,4,1.9905418,5.649457,116.87641,136.77284,0,0,0,0,103.30949,0,13.566921,108.14,62,7,36
Clc1ccc(OCC(=O)O)cc1,4-chloro-phenoxy acetic acid,,3.1900001,122-88-3,23.333551,1,1,0,0,3,0,6,0,19,2,5,12,8,32.304253,1.7002237,0,0,8,1,0,7,0,0,3,0,0,2.1151397,-2.2568295,-0.63996589,0.60420561,2.3092573,-2.4031031,-0.53807992,0.80591482,2.3686018,-2.003088,-0.37316209,0.85431087,2.5436559,10.946449,3,0.25,6,19,1,12,2,3,0.25,12,0,8.9746914,6.9141116,4.5165076,5.2675848,5.6815405,3.6623976,2.1749206,3.0412414,0,0,0.93534207,8,0,-0.76271605,-0.41576317,0.084132031,2.0296109,-0.94297057,-0.35901052,0.16445385,2.1786029,-0.46859422,-0.21605732,0.22471929,2.3139315,3.3156328,6.0511832,3.0361266,1.728971,1.8527093,-2.1512938,0,4.4141102,4.4933648,-0.99915373,3.927875,14,1.0068563,4.2176723,10.083333,4.8888888,4,8.5049677,4.0538421,3.272445,2.8731496,3,1,1,0,1.959,-2.16539,4.5762429,0,1,6,1,1,3,0,0,0,0.80733544,-0.80733544,0.41076395,0.39605072,63.233978,12.978266,0,0,22.058474,0,14.708499,0,29.581947,13.566921,0,0,13.566921,2.503756,0.69315892,0.34390226,0.093326323,0.30684105,0.65609771,0.21351475,119.36111,59.219543,16.070677,52.83765,112.97922,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,172.19876,0,0,0,172.19876,0,4,0,1,0,0,0.66666669,1.8034,10.999887,7.7454643,23.862217,46.311485,0,0,3.5006065,70.572739,0,44.392071,4.4582801,23.862217,10.999887,25.385227,8.7440348,0,70.572739,28.671722,39.148643,46.529999,0.65002245,4.5849624,2.7882257,6.8100977,172.19876,191.94902,2.503756,0,0,0,127.85267,14.708499,29.637598,186.59399,223,12,54
SCc1ccc(OC)cc1,4-methoxy-alpha-toluenethiol,,5.8299999,6258-60-2,24.44993,1,1,0,0,1,0,6,0,20,0,1,10,8,29.21928,1.4609641,0,0,8,0,0,10,0,0,1,0,1,2.2137659,-2.3167841,-0.61387265,0.61896986,2.2687802,-2.2480495,-0.52732217,0.728854,2.4956322,-2.0018306,-0.43809503,0.79124033,2.6089687,15.12807,2,0.2,6,20,0,10,2,2,0.2,14,0,7.3973413,6.766397,5.0165076,5.6902347,4.8637033,3.7359762,2.1749206,3.0412414,0,0,0.80381358,7,0,-0.78942269,-0.41404307,0.035246909,2.0837431,-0.88675243,-0.32060587,0.14570907,2.2771471,-0.48359481,-0.16155931,0.16700692,2.3939581,2.2905536,3.1307878,2.7170973,1.9809951,1.9816574,-2.1932869,0,3.2522502,4.3935957,-0.001928579,9.7139244,14,1.0140804,0.001150861,8.1000004,4,2.2857144,7.3909326,3.6090143,2.0433736,2.667398,1,0,1,0,2.4849999,-2.39728,4.5919404,0,1,6,1,1,2,0,0,0,0.41778854,-0.41778854,0.43358439,0.78433239,31.616989,26.243076,0,35.658428,0,0,0,33.825527,31.384512,0,0,0,0,2.503756,0.98447114,0.41997665,0.015528875,0.015528875,0.58002335,0,158.72853,67.713799,2.503756,2.503756,93.518494,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,161.23228,0,0,0,161.23228,0,4,1,1,0,0,1,2.3914001,10.999887,0,0,0,3.185575,35.383869,0,70.572739,46.107109,22.476992,4.5890002,0,10.999887,0,8.4290028,0,87.806305,0,81.490982,48.029999,0.72192812,4.321928,2.4572477,6.2873545,161.23228,179.33636,2.503756,0,0,0,127.34402,31.384512,2.503756,154.233,125,11,44
ClSc1c([N+](=O)[O-])cccc1,2-nitrobenzene sulfenylchloride,,4.75,7669-54-7,21.011171,1,1,0,0,0,0,6,0,15,0,0,11,8,33.093582,2.206239,0,0,6,1,0,4,0,1,2,0,1,2.4881821,-2.1211591,-0.6360085,0.68612128,2.2239368,-1.9984818,-0.47364274,0.80339992,2.4004653,-1.8581712,-0.44373554,0.87361193,2.4976776,7.4888282,2,0.18181819,6,15,1,11,2,2,0.18181819,8,0,8.2675848,6.9317493,3.309401,3.9831276,5.2532187,4.4172082,1.8273503,2.6498299,0,0,1.0363586,5,0,-0.72828096,-0.43662322,0.10124011,1.9936818,-0.80912519,-0.20213629,0.2626594,2.1699831,-0.49159986,-0.16664883,0.31435975,2.2749531,3.5144274,1.5771735,1.5771735,3.0568616,3.0568616,-3.3479106,0,4.5693369,4.4084935,0,14,14,1,0,9.090909,4.1326532,2.2145329,8.663743,3.9179339,2.0897353,3.0858157,3,0,1,0,3.3829999,-4.07371,4.4922066,1,1,6,1,1,2,0,0,0,0.56614846,-0.56614846,0.52027589,0.45621249,47.425484,19.836529,4.1846013,0,0,6.6995511,0,53.585243,0,0,0,0,33.931049,0,0.75473863,0.52828079,0.20482038,0.24526136,0.47171921,0.040440973,125.03186,87.516289,33.931049,40.6306,78.146164,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,165.66246,0,0,0,165.66246,0,3,1,1,0,0,0.18181819,2.8406999,0,7.0856161,0,50.935009,0,1.5507339,0,70.572739,0,72.74646,4.4807401,7.0856161,0,52.485741,0,2.7567475,70.572739,0,69.989716,45.82,0.68403846,4.4594316,2.2482128,6.6247077,165.66246,179.07895,0,0,0,0,109.74577,55.916687,0,189.62199,150,14,50
Nc1c(N)cccc1C,2 3-diaminotoluene,,3.79,2687-25-4,21.187929,1,1,0,0,0,0,6,0,19,2,2,9,7,25.839857,1.3599925,0,0,7,0,0,10,0,2,0,0,0,2.4796133,-2.3381491,-0.45449552,0.53537023,2.2637947,-2.412384,-0.30804554,0.66029012,2.4302261,-2.0123873,-0.29651433,0.68395698,2.5991759,9.6120701,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.3867512,4.2320509,4.8533711,4.2152143,2.8213673,2.2440169,3.0605135,0,0,0.75027812,4,0,-0.81066173,-0.32747659,0.035304613,2.1020341,-1.3353239,-0.18203513,0.14099607,2.2617736,-0.47884423,-0.15878902,0.15155829,2.416512,2.1346648,5.3473878,0.42939723,0.76488709,0.76488709,-1.1438552,0,3.5290616,3.8089187,0,14,14,1,0,7.1111112,2.7222223,1.4693878,4.6048775,1.651888,0.83593404,0.84519351,2,4,1,0,0.85600001,-0.98711002,3.7319505,1,1,6,1,1,0,0,0,0,0.20986368,-0.20986368,0.39413381,0.47475651,61.02544,13.399102,0,0,0,0,0,18.017035,35.484978,0,0,0,0,0,1,0.41822445,0,0,0.58177555,0,127.92655,53.502014,0,0,74.424538,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,127.92655,0,0,0,127.92655,0,3,0,1,0,0,0,1.15942,65.794373,0,0,0,3.185575,0,0,52.929554,0,38.839512,4.00038,0,0,0,3.185575,5.513495,118.72393,0,33.326015,52.040001,0.7642045,4.1699252,1.9031855,6.0367746,127.92655,149.39926,0,0,0,35.484978,92.441574,0,35.484978,122.171,82,11,42
Clc1ccc(-c2nc(N)sc2)cc1,2-amino-4-(4-chlorophenyl)thiazole,,4.5500002,2103-99-3,27.787552,0,0,1,1,1,0,11,0,20,1,2,13,10,36.257751,1.8128877,0,0,9,1,0,7,0,2,0,0,1,1.8335215,-2.170284,-0.62144768,0.70453101,2.1749256,-2.2957206,-0.44280946,0.83134329,2.3901403,-1.8274539,-0.41544425,0.94163555,2.5367866,11.012449,1,0.071428575,11,21,0,14,1,1,0.071428575,10,0,9.2591486,8.2699537,4.8867512,5.8449349,6.2540202,4.982357,2.3600423,3.3745749,0,0,0.91602832,8,0,-0.80459583,-0.38739955,0.082444407,2.0979872,-1.334502,-0.22222637,0.28629634,2.306376,-0.40590197,-0.17492837,0.3492389,2.4457731,3.6742399,4.7476239,1.4242723,2.4525936,2.4525936,-3.306128,0,6.0839162,5.60709,0,14,14,1,0,9.5510206,4.0221605,2.2684309,8.318943,3.4596512,1.9305394,2.2138956,2,2,1,0,2.727,-3.7066,5.6798291,1,1,11,1,2,1,0,0,0,0.46707276,-0.46707276,0.42411122,0.52315289,65.44252,24.385921,0,19.760618,0,0,0,17.784555,47.324436,0,0,5.6825762,0,0,0.96849674,0.39245662,0.031503249,0.031503249,0.60754341,0,174.69804,70.791573,5.6825762,5.6825762,109.58906,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.38063,0,0,0,180.38063,0,4,0,2,0,0,0.76923078,3.0457001,32.897186,16.78553,0,0,0,0,3.5006065,92.33107,0,70.927078,5.6972399,0,16.78553,0,3.5006065,6.443069,119.28593,0,70.426331,38.91,0.64772749,4.8073549,2.7025216,7.0678654,180.38063,222.2988,5.6825762,0,0,17.742489,143.78894,13.166624,23.425066,210.688,251,15,66
Nc1ccc(C)cc1,4-Methylaniline,,3.6900001,106-49-0,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.2646422,-2.2996533,-0.42528737,0.50834858,2.2285204,-2.3302844,-0.31771994,0.62302893,2.3928778,-1.9917687,-0.30115134,0.64021033,2.5487154,9.1788626,0,0,6,17,0,8,1,0,0,11,0,5.9831276,4.8867512,4.309401,4.9831276,3.7876937,2.6100423,2.3213673,3.2103434,0,0,0.70288038,5,0,-0.81315702,-0.32172176,0.042086225,2.0183036,-1.3342708,-0.20361437,0.12770256,2.1815543,-0.47878519,-0.16528155,0.12919104,2.3250914,0.99398398,3.400424,0.79910249,1.7097266,1.7097266,-1.5686784,0,3.3093686,3.4474895,0,14,14,1,0,6.125,2.52,1.8,4.0319943,1.5429013,1.0328512,0.77762109,1,2,1,0,1.5319999,-1.57968,3.4705915,1,1,6,1,1,0,0,0,0,0.12854308,-0.12854308,0.54467249,0.78104812,61.02544,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.4322803,0,0,0.5677197,0,119.29301,51.56802,0,0,67.724991,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,119.29301,0,0,0,119.29301,0,3,0,1,0,0,0,1.57722,32.897186,0,0,0,3.185575,0,0,70.572739,0,36.082764,3.55914,0,0,0,3.185575,2.7567475,103.46992,0,33.326015,26.02,0.8112781,4,1.9905418,5.649457,119.29301,139.54579,0,0,0,17.742489,101.55052,0,17.742489,107.156,62,7,36
Fc1c(F)ccc(O)c1,3 4-difluorophenol,,3.6500001,2713-33-9,15.143172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,0,2,4,0,0,1,0,0,2.4091668,-2.1153023,-0.68879771,0.69161516,2.1574609,-1.9891458,-0.5138191,0.86712784,2.3085203,-1.8400497,-0.49956024,0.85429859,2.4232061,6.7788281,0,0,6,13,0,9,1,0,0,7,0,6.8533711,4.4351935,3.2320509,3.8533711,4.1983771,2.3396051,1.7380339,2.4663265,0,0,0.96649152,5,0,-0.76202697,-0.4480041,0.070956051,1.8902236,-0.76181912,-0.2551308,0.23498365,2.0394192,-0.42922261,-0.21586183,0.19327664,2.1444345,1.5376287,3.8073425,1.8568062,1.6379874,1.6361152,-1.561085,0,3.5182385,2.9496446,-0.018739725,8.7190208,14,1.0975637,0.011277969,7.1111112,2.7222223,1.704142,5.0458069,1.8366838,1.0940988,1.0297279,1,1,1,0,1.939,-1.61289,2.9620814,0,1,6,1,1,0,0,0,0,0.59340328,-0.59340328,0.28553912,0.34006733,31.616989,15.808495,8.458519,18.041691,0,0,0,0,0,0,13.566921,23.817272,0,0,0.78602737,0.33585688,0.21397264,0.21397264,0.66414309,0,87.492615,37.384193,23.817272,23.817272,73.925697,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,111.30988,0,0,0,111.30988,0,3,0,1,0,0,0,1.6704,25.385227,0,18.242037,0,0,0,0,52.929554,0,35.163654,2.8022799,0,55.305454,18.242037,5.2434282,0,52.929554,0,0,20.23,0.7642045,4.1699252,2.0374763,6.0213828,111.30988,130.43156,0,0,0,0,97.742966,0,13.566921,130.093,84,10,42
Oc1c2c(ccc1)cccc2,1-naphthol,,4.6900001,90-15-3,23.736343,1,1,0,0,1,0,10,0,19,1,2,11,10,23.491343,1.2363864,0,0,10,0,0,8,0,0,1,0,0,2.0351064,-2.2147446,-0.61994416,0.68004495,2.1682215,-1.9957646,-0.51837909,0.74378252,2.4110813,-1.8662879,-0.47135535,0.83146608,2.5250261,8.745656,0,0,11,20,0,12,0,0,0,9,0,7.6817985,5.9886656,5.5414519,6.6817985,5.3770099,3.5449741,3.3213673,4.7996597,0,0,0.73827481,5,0,-0.76207113,-0.39202198,0.086442307,2.1565161,-0.76176792,-0.25430718,0.14885677,2.3762729,-0.42726976,-0.2060667,0.20462957,2.4895563,0.82531303,3.7799988,1.8812758,2.480406,2.4679558,-2.4536645,0,5.4831028,4.4411898,-0.042003185,8.3580818,14,1.1903638,0.025581921,7.6388888,3.1640625,1.4512472,5.0985627,2.0149336,0.88558501,0.9339332,1,1,1,0,2.8180001,-2.90081,4.5097013,0,1,11,1,2,0,0,0,0,0.18995523,-0.18995523,0.6887123,1,115.07654,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0,1,0.098954961,0,0,0.90104502,0,137.10197,13.566921,0,0,123.53506,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.10197,0,0,0,137.10197,0,3,0,2,0,0,1,2.5453999,25.385227,0,0,0,0,0,0,128.64822,0,5.2434282,4.5612798,0,25.385227,0,5.2434282,5.1459289,123.50229,0,0,20.23,0.71860999,4.5849624,2.1648667,6.6281958,137.10197,184.36089,0,0,0,0,123.53506,0,13.566921,144.17299,140,15,56
OCC,ethanol,,0.1,64-17-5,8.3227577,1,1,0,0,1,0,0,0,9,1,2,3,2,11.01955,1.2243944,0,0,2,0,0,6,0,0,1,0,0,1.6329932,-2.3613851,-0.23031633,0.29641473,2.3196595,-2.3782039,-0.20443316,0.27721819,2.3375793,-2.1351309,-0.13424273,0.36044881,2.5375211,6.5592418,0,0,0,8,0,2,2,0,0,8,0,2.7071068,2.1543205,1.7071068,1.7071068,1.4142135,1.0233345,0.70710677,0.70710677,0,0,0.76771754,2,0,-0.80301636,-0.23622845,0.00418645,1.5843509,-0.8735171,-0.17786309,-0.024753533,1.6047966,-0.51971358,-0.13065805,0.051119875,1.773644,1.3328327,2.0639029,0.97711152,0.15029076,0.15029076,0.097579233,0,0,1.2586986,0,14,14,1,0,3,2,0,3,2,0,2,1,1,1,0,-0.063000001,0.28479001,1.3310919,0,1,0,1,0,0,0,0,0,0.22042485,-0.22042485,0.82653278,1,29.408449,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.79138678,0.20861323,0.20861323,0.20861323,0.79138678,0,51.466923,13.566921,13.566921,13.566921,51.466923,0,0.5,1,0,0,0,0,1,0,0,0,1,0,65.033844,0,0,0,65.033844,0,1,0,0,0,0,1,-0.0014,25.385227,0,0,20.926258,0,0,0,0,0,33.326015,1.27598,0,25.385227,0,0,0,0,20.926258,33.326015,20.23,0.99107605,2,0.91829586,2.5,65.033844,52.129848,0,0,0,0,51.466923,0,13.566921,46.069,4,0,6
[nH]1ncnc1,1 2 4-triazole,,1.13,288-88-0,8.8203793,1,1,0,0,3,0,5,0,8,2,5,5,0,12.490225,1.5612781,0,0,2,0,0,3,0,3,0,0,0,2.2340245,-1.8296674,-0.4755829,0.63709491,1.9376781,-1.8691298,-0.49364063,0.61701429,1.9188306,-1.533924,-0.3384864,0.81814432,2.2111561,5.2596211,0,0,5,8,0,5,0,0,0,3,0,3.5355339,2.5491278,1.1547005,1.4142135,2.5,1.2868786,0,0,0,0,0.89914155,2,0,-0.81947559,-0.33562565,0.13500881,1.5244364,-0.89519155,-0.36986566,0.13717549,1.504236,-0.45241767,-0.18150151,0.26286906,1.7853011,4.1097641,4.4086204,1.036483,-1.0432045,-0.70911074,-0.068690374,0,2.3985307,1.886955,-6.98E-05,11.123775,12.2665,1.130469,2.1680856,3.2,1.4400001,0.63999999,1.7652466,0.64249867,0.19546668,0.22683373,3,1,1,0,-0.77399999,0.016620001,1.7939625,0,1,5,1,1,0,0,0,0,0.44613525,-0.44613525,0.5,0.44591597,0,0,0,0,49.581036,0,0,0,0,18.842079,5.6825762,0,0,0,0.33094159,0.33094159,0,0.66905838,0.66905838,0.66905838,24.524654,24.524654,0,49.581036,49.581036,49.581036,0,0,0,0,0,0,1,0,0,0,1,0,74.10569,0,0,0,74.10569,0,2,0,1,0,0,0.60000002,-0.1953,0,33.448536,16.663008,0,0,0,0,33.57106,0,0,1.63827,0,33.448536,16.663008,0,0,33.57106,0,0,41.57,0.9709506,3.321928,1,4.2402239,74.10569,73.451172,9.4210396,0,0,0,0,49.581036,24.524654,69.067001,15,0,20
ClCc1ccc(OC)cc1,4-methoxybenzyl chloride,,4.3899999,824-94-2,23.063137,1,1,0,0,1,0,6,0,19,0,1,10,9,28.181297,1.4832262,0,0,8,1,0,9,0,0,1,0,0,2.2137659,-2.2924423,-0.56211156,0.45159975,2.2585316,-2.247391,-0.50902885,0.58355761,2.4636567,-1.995607,-0.32904354,0.67206061,2.5652783,12.174863,2,0.2,6,19,0,10,2,2,0.2,13,0,7.3973413,6.5586495,5.0165076,5.6902347,4.8637033,3.5890768,2.1749206,3.0412414,0,0,0.82986492,7,0,-0.78925496,-0.38155431,-0.059388008,2.0621362,-0.88675064,-0.26386139,0.16445385,2.2532933,-0.48362398,-0.19505839,0.19305076,2.3588288,1.303628,3.1064904,3.1064904,2.4689677,2.4689677,-2.2996719,0,3.2523642,4.1470132,0,14,14,1,0,8.1000004,4,2.2857144,7.2831273,3.5498319,2.0068238,2.5853877,1,0,1,0,2.5880001,-2.1740999,4.3638859,1,1,6,1,1,2,0,0,0,0.44405934,-0.44405934,0.40793326,0.73793077,31.616989,8.458519,18.119701,35.658428,0,0,0,33.825527,0,29.581947,0,0,0,2.503756,0.98432851,0.41255146,0.015671507,0.015671507,0.58744854,0,157.26111,65.911232,2.503756,2.503756,93.853638,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.76488,0,0,0,159.76488,0,4,1,1,0,0,1,2.7004001,10.999887,0,0,0,3.185575,35.383869,0,70.572739,0,63.575508,4.2756,0,10.999887,0,8.4290028,0,89.756172,0,74.532509,9.2299995,0.72192812,4.321928,2.4572477,6.2873545,159.76488,177.78796,2.503756,0,0,0,157.26111,0,2.503756,156.612,125,11,44
Fc1cc([N+](=O)[O-])ccc1,1-fluoro-3-nitrobenzene,,3.28,402-67-5,16.488173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,0,1,4,0,1,2,0,0,2.3725212,-2.0913098,-0.63291311,0.64372665,2.2132466,-2.0152767,-0.46452406,0.8182776,2.3094826,-1.8575946,-0.46162266,0.80841303,2.4396546,6.8318281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,4.9510756,3.309401,3.9831276,4.6983771,2.5991046,1.8213673,2.6329932,0,0,0.95113599,5,0,-0.70254767,-0.42546666,0.054946132,1.9652572,-0.80914193,-0.2333952,0.24782503,2.0725517,-0.49114463,-0.2028653,0.18775117,2.1975324,3.240967,2.9288206,2.9288206,1.9665568,1.9665568,-2.1183047,0,4.3896561,3.3686831,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.3959842,2.1532969,1.3818893,1.1619157,3,0,1,0,2.0309999,-2.4700899,3.3447094,1,1,6,1,1,1,0,0,0,0.72055304,-0.72055304,0.40287197,0.35847032,31.616989,19.836529,24.82934,0,0,6.6995511,0,0,0,0,0,11.908636,33.931049,0,0.59215665,0.35583714,0.35583714,0.40784335,0.64416289,0.05200623,76.28286,45.839684,45.839684,52.539234,82.982407,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.8221,0,0,0,128.8221,0,3,1,1,0,0,1,1.7339,0,7.0856161,9.1210184,50.935009,0,0,0,70.572739,0,17.716862,3.3054399,7.0856161,14.960114,60.056026,0,2.7567475,70.572739,0,0,45.82,0.72192812,4.321928,2.2245147,6.3255587,128.8221,144.11082,0,0,0,0,94.891045,33.931049,0,141.101,117,11,46
O=C1OC(=O)C2=C1C(O)C(C(O)CCCCCC)C=1C(=O)OC(=O)C=1CC(C(O)C1OC(=O)C=CC1)C2,Rubratoxin B,,4.1700001,21794-01-4,74.585793,0,0,2,4,8,0,0,0,67,3,11,37,21,98.956078,1.4769564,0,0,26,0,0,30,0,0,11,0,0,1.6646887,-2.7080948,-0.56309491,0.58917725,2.7618299,-2.7439275,-0.49504644,0.57401949,2.7855389,-2.4707701,-0.40929767,0.73487282,2.991374,43.334209,8,0.2,0,70,8,40,7,8,0.2,62,0,26.852642,20.383284,15.775657,16.731321,17.633137,12.539687,9.4881468,10.564845,6,6,0.89368802,16,0,-0.80101103,-0.44026899,0.082458191,3.1210358,-0.91527307,-0.33889461,0.04528743,3.1099286,-0.53235251,-0.21656786,0.17946398,3.3417146,12.794262,13.051285,8.9052639,4.0041909,4.0041909,-6.0229611,0,7.9024987,12.988033,0,14,14,1,0,29.969999,13.109393,6.5025001,24.673733,10.731444,5.3011971,7.1563458,11,3,0,2,1.376,-5.8420801,12.682272,0,1,23,0,3,15,3,0,0,2.7457404,-2.7457404,0.10949854,0.10838693,148.90207,36.034069,0,33.834076,0,58.833996,14.708499,45.216946,0,0,0,45.708275,70.338364,0,0.55303276,0.31085601,0.2735866,0.44696724,0.68914396,0.17338064,234.5787,131.85513,116.04664,189.58913,292.31271,73.542496,0.5,1,0,0,0,0,1,0,0,0,1,0,424.16785,0,0,0,424.16785,0,8,0,4,0,0,0.081081077,0.69739997,76.155678,38.727322,178.18535,0,8.8215923,12.7423,0,35.286369,150.94725,33.326015,12.28804,152.31075,76.155678,8.8215923,38.616898,0,186.23361,38.727322,33.326015,173.73,0.32120815,6.321928,3.5668554,10.175853,424.16785,546.35956,67.834602,0,0,0,234.5787,81.053764,108.53537,518.51501,3894,67,196
FC(F)(F)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,3 5-bis(CF3)nitrobenzene,,3.8299999,328-75-6,22.126379,0,0,1,1,0,0,6,0,20,0,0,17,15,40.173901,2.0086949,0,0,8,0,6,3,0,1,2,0,0,2.8594372,-2.2064726,-0.22751935,0.055457838,2.4373553,-2.1166189,0.074072532,0.42019999,2.5284877,-2.0360007,0.1108,0.31942806,2.5946586,11.753621,1,0.05882353,6,20,1,17,2,3,0.17647059,13,0,13.430721,7.7635479,4.2320509,4.8533711,7.514874,3.9546993,2.2320509,3.02684,0,0,1.2100339,6,0,-0.67630363,-0.38751936,-0.12565279,2.2469203,-0.80912954,-0.10895631,0.26019999,2.3700535,-0.49217385,-0.049199998,0.12685251,2.4393067,4.5613565,3.2234609,3.2234609,3.6096165,3.6096165,-3.5745244,0,4.2503543,4.4595747,0,14,14,1,0,15.058824,4.9382715,4,11.338268,3.6463377,2.9077687,2.4319503,3,0,1,0,3.8215201,-4.2882099,4.2402091,0,1,6,1,1,1,0,0,0,1.5117247,-1.5117247,0.27701434,0.17086299,15.808495,40.062103,0,0,0,6.6995511,18.091003,0,0,0,71.451813,0,33.931049,0,0.68436712,0.56644046,0.18238184,0.31563285,0.43355951,0.13325103,127.32241,105.38286,33.931049,58.721603,80.661156,24.790556,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,186.04402,0,0,0,186.04402,0,4,1,1,0,0,0,4.2554002,0,7.0856161,0,50.935009,6.37115,0,15.519032,52.929554,0,92.517426,4.3334398,7.0856161,89.760681,66.454041,6.37115,2.7567475,52.929554,0,0,45.82,0.52255934,5.0874629,2.5701797,7.9210386,186.04402,211.63126,0,0,0,0,152.11296,33.931049,0,259.10498,480,25,88
Oc1c(C)cccc1,o-cresol,,3.6199999,95-84-7,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3570278,-2.2787309,-0.52590424,0.59370512,2.2361045,-2.112051,-0.42788014,0.68649411,2.4235427,-1.991241,-0.40066308,0.72509223,2.5346923,8.745656,0,0,6,16,0,8,1,0,0,10,0,5.9831276,4.7566147,4.309401,4.9831276,3.8045304,2.550957,2.3273504,3.2271802,0,0,0.73169494,4,0,-0.76502132,-0.33592802,0.061813977,1.995406,-0.76188838,-0.22337985,0.13933696,2.1807983,-0.47862488,-0.18294433,0.16082628,2.2857056,0.87391162,3.3068266,1.5166491,1.5845782,1.5843452,-1.46657,0,3.25195,3.287946,-0.002533914,9.5951061,14,1.0178356,0.001512547,6.125,2.52,1.4876033,4.3645353,1.6948504,0.95031607,0.9246543,1,1,1,0,1.8940001,-1.1834,3.3518481,0,1,6,1,1,0,0,0,0,0.19269751,-0.19269751,0.65849721,0.98749197,63.233978,0,8.458519,0,0,0,0,31.616989,0,0,13.566921,0,0,0,1,0.38659564,0,0,0.61340433,0,116.87641,45.18391,0,0,71.692497,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,116.87641,0,0,0,116.87641,0,3,0,1,0,0,0,1.7006201,25.385227,0,0,0,3.185575,0,0,70.572739,0,38.569443,3.28438,0,25.385227,0,8.4290028,0,70.572739,0,33.326015,20.23,0.8112781,4,1.8352377,5.6729054,116.87641,136.77284,0,0,0,0,103.30949,0,13.566921,108.14,60,8,36
s1c2c(nc1)cccc2,benzothiazole,,4.8499999,95-16-9,19.653965,1,1,0,0,1,0,9,0,14,0,1,9,8,22.041843,1.5744175,0,0,7,0,0,5,0,1,0,0,1,2.0252645,-2.0958138,-0.59822297,0.61471295,2.0982056,-1.8967042,-0.48526737,0.76644343,2.3239465,-1.7494261,-0.41081253,0.86987358,2.4754732,9.0660353,0,0,10,15,0,10,0,0,0,5,0,6.1044478,5.5587096,3.8867514,4.6902347,4.4663267,3.6286352,1.8273503,2.6498299,0,0,0.8317166,4,0,-0.76646394,-0.39095107,0.057093937,1.9596605,-0.70851058,-0.26369175,0.2272362,2.1764081,-0.3959828,-0.18171974,0.31222314,2.3237379,2.2944186,1.5360186,1.5360186,2.0362267,2.0362267,-2.5074241,0,4.6308131,3.9364836,0,14,14,1,0,5.7600002,2.3195267,0.99653977,4.6357489,1.8096194,0.75423145,0.93210459,1,0,1,0,2.0039999,-2.0699899,4.0544257,0,1,10,1,2,0,0,0,0,0.30803725,-0.30803725,0.60685706,0.83685702,53.892555,6.6995511,0,19.760618,0,0,0,35.80159,0,0,0,0,5.6825762,0,0.95335913,0.34048936,0.046640851,0.046640851,0.65951061,0,116.15432,41.484165,5.6825762,5.6825762,80.35273,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,121.83689,0,0,0,121.83689,0,3,0,2,0,0,0.11111111,2.2962999,0,16.78553,0,0,0,0,0,88.849846,0,31.277687,3.9619999,0,16.78553,0,0,2.8899276,85.959923,0,31.277687,12.89,0.80634952,4.321928,1.8961939,6.0279074,121.83689,156.48358,5.6825762,0,0,0,116.15432,0,5.6825762,135.19,79,9,46
OC1COCC1,3-hydroxytetrahydrofuran,,2.1700001,453-20-3,13.978344,1,1,0,0,2,0,0,0,14,1,3,6,4,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.1841056,-2.4468732,-0.38472542,0.42121962,2.6586597,-2.5451317,-0.37838203,0.36038545,2.5949445,-2.2416263,-0.23775554,0.47962424,2.8754423,10.661656,0,0,0,14,0,6,1,0,0,14,0,4.4057775,3.5541325,2.6986706,2.6986706,2.8938468,2.1520457,1.3164966,1.3164966,1,1,0.87142539,3,0,-0.81617689,-0.35214734,0.03281787,2.0838075,-0.91348922,-0.32096493,-0.017906986,2.045167,-0.52602333,-0.18205054,0.082948394,2.2803612,2.6748888,3.633877,2.3846264,-0.41315189,-0.41315189,0.12811036,0,0,2.177737,0,14,14,1,0,4.1666665,1.6326531,0.97959185,4.1666665,1.6326531,0.97959185,1.1337868,2,1,1,0,-0.27500001,0.11875,2.2208538,0,1,5,1,1,1,0,0,0,0.57135022,-0.57135022,0.32188752,0.6143111,0,15.808495,22.058474,30.516994,0,0,0,0,0,0,0,13.566921,0,2.503756,0.80971235,0.19028768,0.19028768,0.19028768,0.80971235,0,68.383965,16.070677,16.070677,16.070677,68.383965,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,84.454643,0,0,0,84.454643,0,2,0,1,0,0,1,-0.2324,25.385227,0,17.468536,41.852516,0,0,0,0,18.868406,0,2.14428,10.999887,25.385227,0,6.4686494,0,18.868406,41.852516,0,29.459999,0.91829586,3.5849626,1.4294733,4.7962174,84.454643,91.851807,2.503756,0,0,0,68.383965,0,16.070677,88.105995,26,2,26
Fc1c(OC)ccc([N+](=O)[O-])c1,2-fluoro-4-nitroanisole,,3.5999999,455-93-6,20.383759,1,1,0,0,1,0,6,0,18,0,1,12,9,35.142502,1.9523612,0,0,7,0,1,6,0,1,3,0,0,2.4388764,-2.2199099,-0.60678577,0.50675786,2.2612705,-2.2472413,-0.48025018,0.70910698,2.370136,-1.9688637,-0.38378185,0.73077977,2.4953079,10.934242,2,0.16666667,6,18,1,12,1,2,0.16666667,11,0,9.1378279,6.2819738,4.2320509,4.8533711,5.6470656,3.1281438,1.7380339,2.4663265,0,0,0.9525637,7,0,-0.7802434,-0.43085289,-0.045289829,2.072556,-0.88678485,-0.27792192,0.19051565,2.1897089,-0.49198139,-0.20030428,0.18222527,2.3023,4.0918851,3.9486032,3.9486032,1.9789699,1.9789699,-2.2593389,0,4.5783257,4.0284986,0,14,14,1,0,10.083333,4.296875,2.4930749,7.2483478,2.9852216,1.685846,1.8031603,4,0,1,0,1.985,-2.5204699,3.9895155,1,1,6,1,1,2,0,0,0,1.0439023,-1.0439023,0.27820984,0.31173676,15.808495,19.836529,24.267014,44.679276,0,6.6995511,0,0,0,0,0,11.908636,33.931049,2.503756,0.65519321,0.30283868,0.30283868,0.34480679,0.69716132,0.041968118,104.59131,48.343441,48.343441,55.042992,111.29086,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.63431,0,0,0,159.63431,0,4,1,1,0,0,0.083333336,1.7424999,10.999887,7.0856161,9.1210184,50.935009,0,35.383869,0,52.929554,0,22.960289,3.96064,7.0856161,25.960001,60.056026,5.2434282,2.7567475,52.929554,0,35.383869,55.049999,0.65002245,4.5849624,2.5392735,6.8537588,159.63431,173.29968,2.503756,0,0,0,123.1995,33.931049,2.503756,171.127,198,16,56
O=Cc1c(O)ccc(O)c1,2 5-dihydroxybenzaldehyde,,3.54,1194-98-5,18.726757,1,1,0,0,3,0,6,0,16,2,5,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.4306309,-2.1779611,-0.74895489,0.80027443,2.1882381,-2.0451155,-0.6907531,0.78138751,2.379662,-1.8678417,-0.58754587,0.94250518,2.4962358,7.517242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.736382,2.7096248,2.0267091,2.8745749,0,0,0.8750453,5,0,-0.76473254,-0.48238119,0.18888539,1.9936063,-0.77515525,-0.31619915,0.15256904,2.1639636,-0.43202615,-0.24966376,0.29166058,2.2829435,3.2792978,6.3145142,2.4371481,0.94950646,0.86800402,-1.1787382,0,4.3491788,3.6256349,-0.29464373,7.3791456,14,1.8649629,0.20809317,8.1000004,3.4082839,1.9911112,5.5951948,2.2441437,1.2599444,1.2556422,3,2,1,0,1.252,-0.66709,3.5808024,0,1,6,1,1,1,0,0,0,0.66286987,-0.66286987,0.35644972,0.42704076,47.425484,2.2085397,16.917038,0,22.058474,0,0,0,0,0,27.133842,0,13.566921,0,0.72449684,0.31475267,0.10491756,0.27550316,0.6852473,0.1705856,93.684906,40.700764,13.566921,35.625397,88.609535,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.3103,0,0,0,129.3103,0,3,1,1,0,0,0.80000001,0.91030002,50.770454,0,20.14522,0,27.047791,0,0,52.929554,0,10.486856,3.5159099,23.862217,50.770454,0,13.672431,0,52.929554,0,20.14522,57.529999,0.72192812,4.321928,2.1862772,6.3334241,129.3103,150.9339,13.566921,0,0,0,66.551064,22.058474,40.700764,138.12199,115,12,46
n1cc2c(cc1)cccc2,isoquinoline,,4.77,119-65-3,21.607552,1,1,0,0,1,0,10,0,17,0,1,10,9,21.306059,1.2532976,0,0,9,0,0,7,0,1,0,0,0,1.973451,-2.179812,-0.65908784,0.72137362,2.1332707,-1.9939691,-0.55872405,0.82050979,2.33553,-1.8324916,-0.5129928,0.87567216,2.4888504,8.9724493,0,0,11,18,0,11,0,0,0,7,0,6.8115549,5.4886656,5.0414519,6.1044478,4.9663267,3.2544317,2.7380338,3.9663265,0,0,0.71342081,5,0,-0.74805242,-0.39276746,0.099205732,2.0802743,-0.72414738,-0.27560654,0.17912725,2.2632225,-0.40147886,-0.21691805,0.21301816,2.4131689,2.0757189,2.433856,2.433856,2.1634817,2.1770337,-2.3785558,0,5.2739406,4.1105537,0.031240983,14,8.4914913,1.1491584,0.018921906,6.6942148,2.9387755,1.3827161,4.1994271,1.7334893,0.774854,0.72796619,1,0,1,0,1.895,-2.0046201,4.2050285,0,1,11,1,2,0,0,0,0,0.24231887,-0.24231887,0.40807295,1,83.459549,40.59901,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95620066,0.043799337,0.043799337,0.043799337,0.95620066,0,124.05856,5.6825762,5.6825762,5.6825762,124.05856,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.74113,0,0,0,129.74113,0,3,0,2,0,0,0.1,2.2348001,0,16.78553,0,0,0,0,0,127.79057,0,0,4.1743002,0,16.78553,0,0,5.1459289,122.64464,0,0,12.89,0.76016748,4.4594316,2.1166077,6.3344417,129.74113,171.15564,5.6825762,0,0,0,124.05856,0,5.6825762,129.162,109,12,50
O=C(CC(=O)C)CCCC,2.4-Octanedione,,3.6700001,14090-87-0,25.019102,1,0,0,1,2,0,0,0,24,0,2,10,6,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,3.1911488,-2.5826957,-0.17538194,0.15285473,2.5738201,-2.4914551,-0.087189712,0.20125932,2.6857843,-2.3414237,-0.038116414,0.2668522,2.8186872,17.220898,5,0.55555558,0,23,2,9,7,5,0.55555558,21,0,7.9831276,6.6449237,5.8284273,5.9831276,4.6639023,3.6760151,3.267767,3.509202,0,0,0.75178772,7,0,-0.78971732,-0.24127203,-0.078604013,2.2441657,-0.82455754,-0.13083914,-0.02634863,2.3082852,-0.5285241,-0.11213676,0.030194275,2.4651761,3.1970034,4.2150764,4.2150764,1.7791861,1.7791861,-1.6234488,0,1.3796802,4.0106993,0,14,14,1,0,10,5.7600002,7,8.1884441,4.5998402,5.4759998,3.7665534,2,0,1,0,1.099,-1.38209,4.1506886,0,1,0,1,0,5,0,0,0,0.5911938,-0.5911938,0.26806545,0.50001061,61.02544,45.216946,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.83664328,0.16335674,0.16335674,0.16335674,0.83664328,0,138.96791,27.133842,27.133842,27.133842,138.96791,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,166.10176,0,0,0,166.10176,0,4,1,0,0,0,1,1.7248,0,11.375222,47.724434,0,0,0,0,0,75.473625,66.652031,3.983,47.724434,0,0,0,0,75.473625,11.375222,66.652031,34.139999,0.68007702,4.1699252,2.6448946,6.2770739,166.10176,170.37521,27.133842,0,0,0,122.05088,16.917038,27.133842,142.198,142,8,38
S=P(OCC)(OCC)Oc1ccc([N+](=O)[O-])cc1,parathion_ethyl,,3.9300001,56-38-2,38.575104,0,0,1,2,3,0,6,0,32,0,3,18,11,61.868111,1.9333785,0,0,10,0,0,14,0,1,5,1,1,2.4274604,-2.4573791,-0.4588519,0.32931417,2.4984648,-2.4135706,-0.31823775,0.44876575,2.6689808,-2.2089028,-0.15160914,0.63438481,2.7979348,28.648897,7,0.3888889,6,32,1,18,6,7,0.3888889,25,0,13.596012,11.778456,6.7236147,7.3973413,8.5041494,7.8921456,3.2355807,4.0472069,0,0,0.95445025,10,0,-0.72655761,-0.40291294,-0.064338334,2.3159502,-0.80908972,-0.2575846,0.079794906,2.4673674,-0.51723373,-0.15922302,0.18760051,2.5863137,7.0460482,6.9973755,6.9973755,2.7036908,2.7036908,-3.7092218,1.3030394,4.4374242,7.2440577,0,14,14,1,0,16.055555,7.5555553,5.2674899,15.84546,7.4506521,5.1912494,6.5588341,6,0,1,0,3.066,-4.2659502,7.2789721,1,1,6,1,1,7,0,0,0,1.5562057,-1.5562057,0.21395598,0.2941438,90.433891,35.645023,0,8.458519,44.116947,6.6995511,15.590208,0,0,0,4.6659718,9.3319435,33.931049,33.008488,0.49383643,0.2871328,0.27057984,0.50616354,0.7128672,0.23558369,139.2034,80.937454,76.271477,142.67819,200.94414,66.406708,0.5,1,0,0,0,0,1,0,0,0,1,0,281.88159,0,0,0,281.88159,0,5,1,1,0,0,0.8888889,3.2711,6.9216304,7.0856161,56.537235,92.787521,0,0,0,70.572739,0,87.579338,7.1261401,20.928877,6.9216304,50.935009,5.2434282,2.7567475,70.572739,41.852516,122.27314,105.6,0.50325835,5.1699252,3.155273,8.0266657,281.88159,290.37869,13.997915,0,0,0,185.35393,82.529739,13.997915,291.26401,661,24,84
ClC(C(=O)C)C(=O)C,3-chloro-2 4-pentanedione,,4.6900001,1694-29-7,17.251551,1,1,0,0,2,0,0,0,15,0,2,8,4,25.342234,1.6894822,0,0,5,1,0,7,0,0,2,0,0,3.534889,-2.3160772,-0.21365617,0.1463014,2.4660923,-2.4664817,-0.086818978,0.33325949,2.364464,-2.0847712,-0.031755313,0.4491576,2.7112923,9.9884491,2,0.2857143,0,14,2,7,4,2,0.2857143,12,0,6.7320509,5.5277405,3.5773504,3.7320509,3.5534179,2.6402521,1.5773503,1.8213673,0,0,0.95367533,4,0,-0.68758166,-0.28959319,-0.085353158,1.9531718,-0.91533571,-0.1728145,-0.00717426,1.9180831,-0.47316033,-0.11085968,0.18101703,2.1987252,3.3946934,3.8111567,3.8111567,1.1981078,1.1980306,-1.3564312,0,1.3797383,3.0521758,-0.000188291,10.725088,14,1.0018049,0.000112263,8,3.1111112,2.8125,7.5357347,2.9024384,2.6017938,2.7340009,2,0,1,0,0.32699999,-1.03324,3.2285872,1,1,0,1,0,2,0,0,0,0.68761343,-0.68761343,0.28173974,0.42801613,0,58.816898,0,21.436785,0,0,0,0,29.581947,0,0,0,27.133842,0,0.8018986,0.41407612,0.19810139,0.19810139,0.58592385,0,109.83563,56.71579,27.133842,27.133842,80.253685,0,0.5,1,0,0,0,0,1,0,0,0,1,0,136.96947,0,0,0,136.96947,0,2,1,0,0,0,1,0.77179998,0,11.375222,52.45026,0,0,0,0,0,0,105.80067,3.1003001,47.724434,0,0,4.7258277,0,0,11.375222,105.80067,34.139999,0.75787848,3.8073549,1.9437546,5.6679201,136.96947,133.69958,27.133842,0,0,0,92.918594,16.917038,27.133842,134.562,65,8,32
Sc1ccc(OC)cc1,4-methoxythiophenol,,5.6100001,696-63-9,21.356344,1,1,0,0,1,0,6,0,17,0,1,9,7,25.835384,1.5197284,0,0,7,0,0,8,0,0,1,0,1,2.2327912,-2.251142,-0.61057103,0.61988646,2.1887455,-2.24403,-0.52785605,0.72753543,2.378406,-1.9633353,-0.44165081,0.79011691,2.5027177,12.941656,1,0.11111111,6,17,0,9,1,1,0.11111111,11,0,6.6902347,6.0592899,4.309401,4.9831276,4.3256984,3.1045601,1.8213673,2.6329932,0,0,0.82173318,6,0,-0.78903866,-0.4178046,0.035969574,1.9701649,-0.88674104,-0.33388123,0.14561673,2.1690762,-0.483408,-0.17585661,0.16677125,2.2828548,1.6385436,3.4058399,1.9829954,1.7999778,1.7950778,-2.0270174,0,3.4854264,3.9705188,-0.68414694,6.6643357,14,1.8658262,0.68706685,7.1111112,3.2396693,2,6.4160252,2.8811805,1.7540697,2.0539696,1,0,1,0,2.3510001,-2.4532399,4.1215057,0,1,6,1,1,1,0,0,0,0.37839612,-0.37839612,0.47872213,0.86598247,67.418579,8.458519,0,35.658428,0,0,0,0,31.384512,0,0,0,0,2.503756,0.98278302,0.23303111,0.017216964,0.017216964,0.76696891,0,142.92004,33.888268,2.503756,2.503756,111.53553,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.4238,0,0,0,145.4238,0,3,1,1,0,0,1,1.9839,10.999887,0,0,0,0,36.934601,0,70.572739,46.107109,5.2434282,4.0247002,0,10.999887,1.5507339,5.2434282,0,70.572739,0,81.490982,48.029999,0.7642045,4.1699252,2.2501361,5.9860415,145.4238,160.80888,2.503756,0,0,0,111.53553,31.384512,2.503756,140.20599,90,9,40
Clc1cc(Cl)ccc1,1 3-Dichlorobenzene,,4.4099998,541-73-1,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.3050578,-2.1175179,-0.66566169,0.6760152,2.0994003,-1.9072648,-0.3916935,0.97254086,2.3322446,-1.7858974,-0.37643164,0.9792552,2.4421685,5.2128282,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.577188,3.309401,3.9831276,3.7876937,2.9552605,1.8213673,2.6329932,0,0,0.95968264,4,0,-0.7286067,-0.40258613,0.048135515,1.8199013,-0.53341341,-0.16175514,0.41838336,2.0608335,-0.3942838,-0.12392616,0.41126287,2.1560984,0.52205598,0.89564264,0.89564264,3.2354164,3.2354164,-2.8741441,0,3.5081959,3.4971209,0,14,14,1,0,6.125,2.52,1.8,6.4624743,2.6814394,1.9294685,2.1660917,0,0,1,0,3.1270001,-2.8534601,3.665642,0,1,6,1,1,0,0,0,0,0.16443406,-0.16443406,0.35583678,0.5,63.233978,9.0394926,0,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.45012996,0,0,0.54987007,0,131.43736,59.163895,0,0,72.273468,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,131.43736,0,0,0,131.43736,0,3,0,1,0,0,1,2.9934001,0,0,0,0,0,0,7.0012131,70.572739,0,78.297287,3.6461999,0,0,0,7.0012131,0,70.572739,0,78.297287,0,0.8112781,4,1.892153,5.6637831,131.43736,148.97841,0,0,0,0,131.43736,0,0,147.004,61,7,36
O=C(O)c1ccccc1,Benzoic acid,,4.0900002,65-85-0,17.924759,1,1,0,0,2,0,6,0,15,2,4,9,6,21.442099,1.4294733,0,0,7,0,0,6,0,0,2,0,0,2.2906082,-2.1609256,-0.63632387,0.6890161,2.1639042,-2.1051879,-0.54315341,0.76243216,2.2676179,-1.8467311,-0.46584502,0.83215487,2.4730387,7.517242,1,0.11111111,6,15,1,9,0,1,0.11111111,8,0,6.6902347,4.7422132,3.8867514,4.6902347,4.3045306,2.5884144,2.1606836,3.1498299,0,0,0.806898,5,0,-0.74657285,-0.42395213,0.1107562,1.9421742,-0.85410458,-0.3109673,0.18222699,2.0490565,-0.40451828,-0.22441636,0.21903294,2.2351949,2.2947249,4.812336,1.98517,1.0787467,1.3375965,-1.5128956,0,4.2130013,3.4272532,-0.99534768,4.669693,14,1.0300694,3.2016389,7.1111112,3.2396693,2,4.6822257,2.0043066,1.163252,1.0427351,2,1,1,0,1.5829999,-1.35428,3.4539573,0,1,6,1,1,1,0,0,0,0.40089893,-0.40089893,0.80879623,0.64008933,79.042473,2.2085397,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.77029288,0.22043304,0.11021652,0.22970712,0.77956694,0.1194906,94.817932,27.133842,13.566921,28.275419,95.959511,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,0,1,0,0,0.66666669,1.3848,0,7.7454643,0,25.385227,27.047791,0,0,88.215919,0,0,3.3401301,23.862217,0,25.385227,3.185575,0,88.215919,7.7454643,0,37.299999,0.7642045,4.1699252,2.1498685,6.0047355,123.09335,143.85336,0,0,0,0,81.251015,14.708499,27.133842,122.12299,88,9,40
C(c1ccncc1)c1ccccc1,4-benzylpyridine,,4.6599998,2116-65-6,29.554724,1,1,0,0,1,0,12,0,24,0,1,13,12,28.965803,1.2069085,0,0,12,0,0,11,0,1,0,0,0,1.7073818,-2.3520536,-0.63209224,0.70508051,2.3108416,-2.2480099,-0.53807992,0.80591482,2.4242389,-2.0528915,-0.49986199,0.85431087,2.6156886,13.345277,2,0.14285715,12,25,0,14,2,2,0.14285715,13,0,8.9328747,7.3504729,6.9032593,8.2257681,6.4494896,4.3782053,3.8618073,5.4494896,0,0,0.69745237,8,0,-0.76143849,-0.36865377,0.084820986,2.2343695,-0.72600263,-0.26386139,0.16445385,2.36831,-0.46665078,-0.21605732,0.19305076,2.5312567,2.0887611,3.1431074,3.1431074,3.132683,3.1427934,-3.4401627,0,6.1279736,5.4185514,0.02331196,14,8.6221771,1.1170182,0.014062322,9.5510206,5.0242214,3,6.2909389,3.1797371,1.83456,1.5387331,1,0,1,0,2.8929,-2.24312,5.5454354,0,1,12,1,2,2,0,0,0,0.2833423,-0.2833423,0.34788513,0.85528576,31.616989,56.407505,0,0,0,0,0,83.459549,0,0,0,5.6825762,0,0,0.96792525,0.50315416,0.032074757,0.032074757,0.49684581,0,171.48405,89.142128,5.6825762,5.6825762,88.024498,0,0.5,1,0,0,0,0,1,0,0,0,1,0,177.16663,0,0,0,177.16663,0,4,0,2,0,0,0.84615386,2.67237,0,16.78553,0,0,6.37115,18.868406,0,157.931,0,0,5.3484998,0,16.78553,0,6.37115,0,176.79941,0,0,12.89,0.64772749,4.8073549,2.7657692,7.0620117,177.16663,226.73807,5.6825762,0,0,0,171.48405,0,5.6825762,169.22699,264,14,62
O=[N+]([O-])c1ccc(OCCO)cc1,2-(4-nitroophenoxy)ethanol,,3.1900001,16365-27-8,24.389137,1,0,0,1,2,0,6,0,22,1,3,13,9,37.578171,1.7080986,0,0,8,0,0,9,0,1,4,0,0,2.1709037,-2.4002602,-0.62752497,0.71695358,2.3945897,-2.5307198,-0.53807992,0.59208947,2.3952358,-2.1710176,-0.49986199,0.85431087,2.6138008,13.010863,4,0.30769232,6,22,1,13,3,4,0.30769232,15,0,9.681798,6.8427868,4.7236147,5.3973413,6.236382,3.7191494,2.3213673,3.1329932,0,0,0.90289325,9,0,-0.79324615,-0.41832957,0.090846539,2.1438692,-0.93163085,-0.3253285,0.10941164,2.2494953,-0.51520157,-0.21605732,0.19305076,2.3853047,5.086987,5.7555375,4.4702597,1.3878081,1.3878081,-1.8314227,0,4.4466119,4.6051311,0,14,14,1,0,11.076923,5.671875,3.7037036,8.3212299,4.148612,2.6479502,2.6555042,5,1,1,0,1.103,-2.0229499,4.5574322,1,1,6,1,1,4,0,0,0,1.0617648,-1.0617648,0.27140203,0.30852175,31.616989,44.103542,0,22.058474,22.058474,6.6995511,0,0,0,0,0,13.566921,33.931049,2.503756,0.5538671,0.2832337,0.2832337,0.44613293,0.7167663,0.16289923,97.779007,50.001724,50.001724,78.75975,126.53703,28.758026,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,176.53876,0,0,0,176.53876,0,5,1,1,0,0,0.23076923,0.9659,36.385113,7.0856161,0,92.787521,0,0,0,70.572739,0,8.0001755,4.5677199,7.0856161,36.385113,50.935009,5.2434282,2.7567475,70.572739,41.852516,0,75.279999,0.6193822,4.7004399,2.913255,7.0402699,176.53876,192.81459,2.503756,0,0,0,126.53703,33.931049,16.070677,183.16299,280,15,58
Clc1c(Cl)cc([N+](=O)[O-])c([N+](=O)[O-])c1,1 2-dichloro-4 5-dinitrobenzene,,5.8600001,6306-39-4,21.661587,1,1,0,0,0,0,6,0,16,0,0,14,10,34.490227,2.1556392,0,0,6,2,0,2,0,2,4,0,0,2.7327805,-2.0617173,-0.5817067,0.5373227,2.3240325,-2.0190866,-0.097697988,1.0006578,2.4242156,-1.872152,-0.11272077,1.0071942,2.5030501,5.538414,2,0.14285715,6,16,2,14,1,2,0.14285715,8,0,10.878315,7.9499078,3.1547005,3.7236147,6.430428,3.9661043,1.6547005,2.2996597,0,0,1.1593504,6,0,-0.67101336,-0.41814578,0.019493828,2.1053696,-0.81511873,-0.1265,0.41414219,2.2359383,-0.49102205,-0.077330515,0.48246142,2.3233411,6.0693746,1.9334158,1.9334158,3.7074368,3.7074368,-4.0836725,0,5.8878345,4.8612251,0,14,14,1,0,12.071428,4.6799998,2.75,10.641063,4.0824018,2.3796439,3.1029353,6,0,1,0,3.03,-4.4339199,4.6672812,1,1,6,1,1,2,0,0,0,1.1948202,-1.1948202,0.29869303,0.21604045,0,48.712551,0,0,0,0,13.399102,0,59.163895,0,0,0,67.862099,0,0.57035947,0.67160606,0.3587974,0.42964053,0.32839394,0.07084313,107.87644,127.02599,67.862099,81.2612,62.111652,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,189.13765,0,0,0,189.13765,0,4,1,1,0,0,0,2.8097999,0,14.171232,0,101.87002,0,0,7.0012131,35.286369,0,83.810783,4.9770799,14.171232,0,101.87002,7.0012131,5.513495,35.286369,0,78.297287,91.639999,0.59167278,4.8073549,2.4600823,7.3480973,189.13765,202.68419,0,0,0,0,121.27554,67.862099,0,236.998,283,21,68
O=C(O)c1cc(N)c(N)cc1,3 4-diaminobenzoic acid,,3.1199999,619-05-6,21.458344,0,0,1,2,2,0,6,0,19,4,6,11,6,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4406667,-2.2719183,-0.5911749,0.63451189,2.2226913,-2.4042597,-0.50150746,0.66916275,2.3504512,-1.9169908,-0.39794636,0.76116604,2.5628052,8.3836555,1,0.090909094,6,19,1,11,0,1,0.090909094,12,0,8.4307213,5.7422132,3.7320509,4.4307213,5.1090608,2.9931152,1.9880339,2.7996597,0,0,0.88095331,6,0,-0.81103855,-0.49069855,0.1480633,2.0849192,-1.3352212,-0.31569174,0.21121883,2.2006903,-0.40805,-0.23609518,0.26116508,2.3944657,4.3562031,9.2101202,0.9275133,-0.35582533,-0.080018431,-0.8325178,0,4.6954365,4.1558919,-0.98379022,5.2168746,14,1.0864296,2.4574747,9.090909,3.5999999,2.2145329,5.8284721,2.191004,1.2854087,1.1609278,4,5,1,0,0.27399999,-0.79604,4.0052319,1,1,6,1,1,1,0,0,0,0.59950536,-0.59950536,0.54091191,0.42803732,47.425484,15.607642,0,0,0,0,14.708499,0,35.484978,13.566921,0,0,13.566921,0,0.79855138,0.4461287,0.096657723,0.20144863,0.55387133,0.10479091,112.08503,62.61882,13.566921,28.275419,77.741623,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,140.36044,0,0,0,140.36044,0,3,0,1,0,0,0,0.5492,65.794373,7.7454643,0,25.385227,27.047791,0,0,52.929554,0,5.513495,4.22261,23.862217,0,25.385227,3.185575,5.513495,118.72393,7.7454643,0,89.339996,0.68403846,4.4594316,2.3710012,6.6055841,140.36044,163.56032,0,0,0,35.484978,63.033127,14.708499,62.61882,152.153,152,14,52
S(SC(=S)N(CCC)CCC)C(=S)N(CCC)CCC,TPTD;tetra-n-propylthiuramdisulfide,,3.55,2556-42-5,57.110203,0,0,2,4,2,0,0,0,48,0,2,20,14,70.169296,1.4618603,0,0,14,0,0,28,0,2,0,0,4,4.2022667,-2.6591349,0.002894838,0.04301253,2.5644977,-2.6763368,0.123,0.21818808,2.6124136,-2.3751702,0.1057,0.44387603,2.8698118,39.129795,11,0.57894737,0,47,2,19,6,13,0.68421054,45,0,15.380469,16.45026,10.656855,10.811555,9.5992842,10.490042,4.8284273,4.8284273,0,0,0.84760606,11,0,-0.84500754,-0.24059899,-0.11698747,2.5051064,-0.95797533,-0.099334277,0.048460387,2.5935097,-0.52522135,-0.054299999,0.19425759,2.819808,6.6662035,4.1127892,4.1127892,4.0426817,4.0426817,-5.1481733,0,2.5648413,9.8047085,0,14,14,1,0,20,12.719008,8.8128004,23.61388,15.150167,10.564898,17.887711,2,0,1,1,5.7719998,-6.9910202,10.058827,0,1,0,0,0,11,2,0,0,0.6195128,-0.6195128,0.18679915,0.41486096,202.17113,81.198021,62.769024,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.1115813,0,0,0.88841873,0,389.61154,43.473358,0,0,346.13818,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,389.61154,0,0,0,389.61154,0,6,1,0,0,0,0.89999998,5.1816001,0,6.2486277,0,73.758316,0,0,0,0,75.473625,284.05161,10.4692,0,6.2486277,0,0,0,75.473625,73.758316,284.05161,70.660004,0.45294255,5.2479277,3.3317332,8.3451624,389.61154,382.76273,62.769024,0,0,0,305.53915,21.303349,62.769024,352.65601,942,25,82
S=C(Nc1ccccc1)Nc1ccccc1,N N-diphenylthiourea,,4.3600001,102-08-9,35.981518,0,0,1,1,1,0,12,0,28,2,3,16,12,41.480671,1.4814526,0,0,13,0,0,12,0,2,0,0,1,1.6495332,-2.3421545,-0.64622754,0.700086,2.2076597,-2.4005387,-0.53807992,0.80591482,2.3535929,-1.9360482,-0.49986199,0.85431087,2.6162405,15.578484,2,0.11764706,12,29,1,17,0,4,0.23529412,16,0,11.217332,9.4982471,7.2735028,8.8031187,7.8433366,5.4337397,3.8213673,5.6329932,0,0,0.77743524,10,0,-0.82458627,-0.38592049,0.080885373,2.1934309,-1.0349711,-0.26386139,0.16445385,2.3505347,-0.4023127,-0.21605732,0.19305076,2.548418,1.7197399,6.167016,2.028847,3.7318234,3.7318234,-4.0227885,0,7.7975006,6.9104295,0,14,14,1,0,12.456747,6.6666665,4.4236112,8.7913103,4.5844479,2.9829457,2.5189567,2,2,1,0,3.1789999,-4.4686899,6.9909048,0,1,12,1,2,2,0,0,0,0.33538854,-0.33538854,0.3667475,0.5,171.25157,13.399102,31.384512,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.049978606,0,0,0.95002139,0,227.40033,11.365152,0,0,216.03519,0,0.5,1,0,0,0,0,1,0,0,0,1,0,227.40033,0,0,0,227.40033,0,5,0,2,0,0,0.9375,3.4955001,0,36.306023,0,0,0,0,0,176.43184,0,50.705524,7.27284,0,0,0,0,41.534996,176.43184,0.28452146,45.192028,56.150002,0.56510133,5.0874629,3.0991461,7.6642308,227.40033,278.12347,31.384512,0,0,11.365152,171.48405,13.166624,42.749664,228.319,495,18,76
c12c3cccc1-c1c(-c2ccc3)cccc1,fluoranthene,,4.98,206-44-0,34.82793,0,0,1,1,0,0,16,0,26,0,0,16,16,24.992151,0.9612366,0,0,16,0,0,10,0,0,0,0,0,1.6972517,-2.1917841,-0.61779684,0.66593909,2.3024409,-1.9627953,-0.49760357,0.7947365,2.5526714,-1.8300085,-0.45879215,0.85408783,2.6861634,10.93207,0,0,17,29,0,19,0,0,0,12,0,10.53517,8.7735023,8.7735023,10.53517,7.9494896,5.5653839,5.5653839,7.9494896,0,0,0.70534575,6,0,-0.74971199,-0.38787469,0.070649549,2.4642053,-0.54226345,-0.24695645,0.15818745,2.6911006,-0.40087759,-0.19796993,0.19293334,2.8196406,0,2.9403584,2.9403584,4.2360797,4.2360797,-5.9997396,0,8.7540741,6.5774493,0,14,14,1,0,9.9722996,3.75,1.3780422,6.4366078,2.3415258,0.83914739,0.94196779,0,0,1,0,5.0739999,-6.4700198,6.569407,1,1,19,1,4,0,0,0,0,0,0,0,0,171.33618,0,0,0,0,0,0,171.33618,0,0,0,0,0,0,1,0,0,0,1,0,171.33618,0,0,0,171.33618,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,171.33618,0,0,0,171.33618,0,4,0,4,0,0,0,4.4871998,0,0,0,0,0,0,0,194.32007,0,0,6.8378,0,0,0,0,17.888229,176.43184,0,0,0,0.60591632,5.2479277,2.4481418,7.7454724,171.33618,272.45645,0,0,0,0,171.33618,0,0,202.256,364,29,94
O=Nc1ccc(N(C)C)cc1,4-nitroso-N N-dimethylaniline,,6.5599999,138-89-6,23.749929,1,1,0,0,2,0,6,0,21,0,2,11,8,33.019386,1.5723517,0,0,8,0,0,10,0,2,1,0,0,2.2785854,-2.4703696,-0.53501827,0.51496267,2.346555,-2.5368581,-0.47085428,0.6215961,2.4194951,-2.1454151,-0.32791674,0.72085124,2.6723878,13.87007,2,0.18181819,6,21,1,11,2,2,0.18181819,14,0,8.2675848,6.6120768,5.309401,5.9831276,5.236382,3.3455822,1.8213673,2.6329932,0,0,0.77179998,7,0,-0.84282827,-0.39259741,-0.027672417,2.1457765,-0.98069489,-0.28331548,0.10939003,2.2920532,-0.47981769,-0.17172067,0.15149951,2.4464414,4.3601971,3.4251297,3.4251297,1.5605427,1.5605427,-2.0213845,0,4.2196097,4.3662915,0,14,14,1,0,9.090909,4.1326532,2.5,6.0879374,2.641623,1.5318747,1.4620032,3,0,1,0,1.84,-1.76923,4.3903995,1,1,6,1,1,2,0,0,0,0.42195919,-0.42195919,0.29436183,0.59097314,69.933533,67.79892,6.6995511,0,0,0,0,10.885262,0,16.965525,0,0,0,0,1,0.16165739,0,0,0.83834261,0,172.28279,27.850786,0,0,144.43201,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,172.28279,0,0,0,172.28279,0,4,1,1,0,0,1,2.1505001,3.1243138,0,0,24.098869,0,85.618935,0,70.572739,0,5.513495,4.6223998,0,19.82456,27.223183,0,5.513495,70.572739,0,65.794373,32.669998,0.68403846,4.4594316,2.5410447,6.5738969,172.28279,181.52501,27.850786,0,0,0,144.43201,0,27.850786,150.181,162,13,50
Clc1ccc(C(=O)OC)cc1,methyl-4-chlorobenzoate,,4.6999998,1126-46-1,22.531551,1,1,0,0,1,0,6,0,18,0,1,11,8,29.407166,1.6337314,0,0,8,1,0,7,0,0,2,0,0,2.3070953,-2.2095704,-0.58170974,0.59742779,2.2264516,-2.2524273,-0.33769226,0.81256694,2.3119428,-1.9476761,-0.32574779,0.85639977,2.5145395,10.946449,1,0.090909094,6,18,1,11,1,2,0.18181819,11,0,8.2675848,6.7597909,4.809401,5.5604777,5.236382,3.4548104,2.0713673,2.9663265,0,0,0.88462341,7,0,-0.74642056,-0.39462313,0.039121449,2.0154183,-0.83107442,-0.22070681,0.20351121,2.1336088,-0.48248884,-0.15812244,0.24554515,2.3098123,2.7045105,3.6188021,3.6188021,2.529794,2.529794,-2.5987868,0,4.4527211,4.3184519,0,14,14,1,0,9.090909,4.1326532,2.5,7.538136,3.3559635,1.9925083,2.2997916,2,0,1,0,2.4389999,-2.5009,4.4438801,0,1,6,1,1,1,0,0,0,0.63671547,-0.63671547,0.46459571,0.46380255,63.233978,6.7282863,0,35.658428,0,14.708499,0,0,29.581947,0,0,0,16.070677,0,0.81456298,0.27504593,0.096821912,0.18543704,0.72495407,0.088615127,135.20264,45.652622,16.070677,30.779177,120.32919,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.98181,0,0,0,165.98181,0,4,0,1,0,0,0.81818181,2.1266,0,7.7454643,10.999887,0,27.047791,35.383869,3.5006065,70.572739,0,39.148643,4.27915,34.862103,0,0,6.6861815,0,70.572739,7.7454643,74.532509,26.299999,0.68403846,4.4594316,2.5117786,6.5841622,165.98181,184.86848,13.566921,0,0,0,135.20264,17.212255,13.566921,170.595,160,13,50
[SeH0](=O)(O)c1ccccc1,benzeneseleninic acid,,3.9400001,6996-92-5,19.934757,1,1,0,0,2,0,6,0,15,1,3,9,6,25.583809,1.7055873,0,0,6,0,0,6,0,0,2,0,0,2.2770474,-2.1579447,-0.68764251,0.68366933,2.2382314,-2.3758204,-0.60996711,0.72930622,2.2017133,-1.8555979,-0.51039582,0.85519356,2.5282514,13.547242,1,0.11111111,6,15,0,9,2,1,0.11111111,9,0,6.6902347,6.3635335,3.3867514,4.112884,4.3045306,4.7860527,1.9106836,2.8164966,1,1,1.1769992,5,0,-0.75039577,-0.42794302,0.095334917,1.9672796,-1.0672208,-0.35182104,0.146704,1.9698654,-0.40997219,-0.20842598,0.21494003,2.2507918,3.1039689,5.5960412,2.1963925,-0.44892442,0.54915226,-1.4395348,0.91365272,3.0627842,3.8348494,-0.99999994,-0.26839504,14,1.000001,9.9774714,7.1111112,3.2396693,2,7.1474257,3.2584903,2.012969,2.5877573,2,1,1,0,1.395,-1.06238,3.9555333,0,1,6,1,1,1,0,0,0,0.63362646,-0.63362646,0.6050545,0.5,79.042473,0,3.5804653,0,0,0,26.083487,0,0,0,0,0,0,31.898739,0.58762378,0.22686748,0.22686748,0.41237622,0.7731325,0.18550874,82.62294,31.898739,31.898739,57.982227,108.70643,26.083487,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.60516,0,0,0,140.60516,0,3,1,1,0,0,1,-0.1954,29.127605,24.785059,27.462076,0,0,0,0,88.215919,0,0,3.4735301,27.462076,26.329576,0,0,2.7980287,88.215919,0,24.785059,37.299999,0.7642045,4.1699252,2.1498685,6.0047355,140.60516,155.50307,15.949369,0,0,0,82.62294,26.083487,31.898739,189.075,88,9,40
Fc1ccc(CC(=O)C)cc1,(4-fluorophenyl) acetone,,3.9000001,459-03-0,23.200136,1,1,0,0,1,0,6,0,20,0,1,11,9,29.379911,1.4689956,0,0,9,0,1,9,0,0,1,0,0,2.2054572,-2.3435962,-0.62137675,0.50615144,2.3872724,-2.3631892,-0.4753896,0.64930713,2.400522,-2.0858688,-0.39113826,0.72357965,2.6526618,11.999863,2,0.18181819,6,20,1,11,3,2,0.18181819,13,0,8.2675848,6.3027205,5.5165076,6.2675848,5.1815405,3.4215803,3.0284741,4.0268402,0,0,0.79532731,7,0,-0.74071777,-0.40586746,0.019856343,2.1374385,-0.84083211,-0.23873845,0.10936976,2.2206411,-0.46842727,-0.20382787,0.18139805,2.4070218,2.038676,3.9116502,3.9116502,2.1146219,2.1146219,-2.1579037,0,3.8936749,4.1532164,0,14,14,1,0,9.090909,4.1326532,3.2653062,6.3992066,2.7938972,2.1282983,1.6253386,1,0,1,0,2,-2.0536001,4.2928982,0,1,6,1,1,2,0,0,0,0.51760328,-0.51760328,0.30033869,0.57127422,31.616989,45.216946,9.0208454,8.458519,0,0,0,33.825527,0,0,0,11.908636,13.566921,0,0.83415902,0.38603863,0.16584095,0.16584095,0.6139614,0,128.13882,59.301086,25.475557,25.475557,94.313301,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.61438,0,0,0,153.61438,0,4,1,1,0,0,1,1.95717,0,5.6876111,32.983234,0,3.185575,18.868406,0,70.572739,0,48.286129,4.0784998,23.862217,14.960114,9.1210184,3.185575,0,89.441139,5.6876111,33.326015,17.07,0.68403846,4.4594316,2.5872664,6.5690522,153.61438,179.92088,13.566921,0,0,0,131.58894,8.458519,13.566921,152.168,166,11,50
Brc1cc([N+](=O)[O-])c(O)cc1,4-bromo-2-nitrophenol,,4.3000002,7693-52-9,19.783173,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,1,6,0,0,4,0,1,3,0,0,2.5185201,-2.1178937,-0.65188354,0.67474258,2.2326047,-1.9957849,-0.40597567,0.88314867,2.4085109,-1.8632313,-0.33812141,1.0004221,2.4846141,6.918828,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.9069357,3.2320509,3.8533711,5.1090608,3.5323763,1.7380339,2.4663265,0,0,1.2086422,5,0,-0.73785681,-0.43780923,0.095893435,2.0018201,-0.80968046,-0.19427347,0.24858068,2.1836596,-0.49074686,-0.15186645,0.41251472,2.2712257,3.8801949,4.1205111,1.8763121,2.3861079,2.3199499,-2.6036634,0,4.5570254,4.1310811,-0.7652272,6.4868574,14,1.7245729,0.86392432,9.090909,3.5999999,2.2145329,8.219573,3.2191777,1.9608469,2.4054787,4,1,1,0,2.3659999,-2.9035499,4.1446309,1,1,6,1,1,1,0,0,0,0.7487542,-0.7487542,0.4185136,0.34489653,33.869198,19.836529,0,8.458519,0,0,6.6995511,43.624847,0,0,13.566921,0,33.931049,0,0.74603748,0.56956524,0.2120868,0.25396249,0.43043473,0.041875698,119.35602,91.122818,33.931049,40.6306,68.8638,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,159.98662,0,0,0,159.98662,0,3,1,1,0,0,1,2.0629001,25.385227,7.0856161,0,50.935009,0,3.0551045,0,52.929554,0,53.954269,4.24612,7.0856161,25.385227,53.990112,5.2434282,2.7567475,52.929554,0,45.954094,66.050003,0.68403846,4.4594316,2.2397416,6.6242061,159.98662,177.03667,0,0,0,0,112.48865,33.931049,13.566921,218.006,148,14,52
ClC(Cl)c1ccccc1,1' 1'-dichlorotoluene,,4.6700001,98-87-3,20.680758,0,0,1,1,0,0,6,0,15,0,0,9,8,21.442099,1.4294733,0,0,7,2,0,6,0,0,0,0,0,2.2770474,-2.2432442,-0.56262243,0.62103689,2.2558095,-2.0479209,-0.45683464,0.72830492,2.4856045,-1.930624,-0.42678276,0.76625144,2.5695951,7.3992419,1,0.11111111,6,15,0,9,2,1,0.11111111,9,0,6.6902347,6.2318883,3.9641016,4.6902347,4.3045306,3.508666,2.1993587,3.1498299,0,0,0.92523909,5,0,-0.75156689,-0.35654733,0.065801874,1.9656352,-0.55785871,-0.23383471,0.28613591,2.1788173,-0.41297141,-0.19162555,0.27046716,2.2835915,0.64443362,1.8469417,1.8469417,3.1642869,3.1642869,-2.8217559,0,3.0649521,3.8919921,0,14,14,1,0,7.1111112,3.2396693,2,7.4548569,3.4181683,2.1232116,2.8313284,0,0,1,0,3.1803601,-2.7697301,4.1402731,1,1,6,1,1,1,0,0,0,0.18852089,-0.18852089,0.95899707,0.48868918,2.2085397,0,0,6.8309531,0,0,0,79.042473,59.163895,0,0,0,0,0,1,0.93860954,0,0,0.061390474,0,147.24586,138.20636,0,0,9.0394926,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,147.24586,0,0,0,147.24586,0,3,1,1,0,0,0.8888889,3.2583001,0,0,0,0,3.185575,0,0,88.215919,5.0408592,78.297287,4.0999999,0,0,0,8.2264338,0,88.215919,0,78.297287,0,0.7642045,4.1699252,2.1498685,6.0047355,147.24586,167.50589,0,0,0,0,140.4149,6.8309531,0,161.03099,88,9,40
O=[N+]([O-])c1cc2c(cc1)cccc2,2-nitronaphthalene,,5.8099999,581-89-5,24.971552,1,1,0,0,0,0,10,0,20,0,0,13,11,31.567797,1.5783899,0,0,10,0,0,7,0,1,2,0,0,1.9373349,-2.1912587,-0.65382832,0.71355295,2.2233074,-2.0214455,-0.54776508,0.81553239,2.3973422,-1.8766998,-0.50631821,0.87177712,2.5287399,8.9084492,1,0.071428575,11,21,1,14,0,1,0.071428575,9,0,9.2591486,6.805162,5.5414519,6.6817985,6.2708569,3.9041393,3.3153841,4.7828231,0,0,0.81375766,7,0,-0.74814767,-0.41732717,0.095794618,2.2108998,-0.80908674,-0.26667169,0.17984751,2.3868897,-0.49116611,-0.2150299,0.21842977,2.5148365,2.906961,3.1254673,3.1254673,2.9426665,2.9426665,-3.1870615,0,6.4700341,4.9159031,0,14,14,1,0,9.5510206,4.0221605,2.0833333,6.220736,2.5142257,1.2570422,1.2031026,3,0,1,0,3.0999999,-4.05299,4.9209785,1,1,11,1,2,1,0,0,0,0.51659524,-0.51659524,0.55756313,0.5,83.459549,35.645023,0,0,0,6.6995511,0,0,0,0,0,0,33.931049,0,0.74563777,0.21242064,0.21242064,0.25436226,0.78757936,0.041941613,119.10458,33.931049,33.931049,40.6306,125.80412,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.73517,0,0,0,159.73517,0,4,1,2,0,0,0,2.7479999,0,7.0856161,0,50.935009,0,0,0,128.64822,0,2.7567475,5.0602398,7.0856161,0,50.935009,0,7.9026761,123.50229,0,0,45.82,0.64772749,4.8073549,2.5712812,7.0909653,159.73517,204.13324,0,0,0,0,125.80412,33.931049,0,173.17099,238,18,66
O=Cc1cc(OCC)c(O)cc1,3-ethoxy-4-hydroxybenzaldehyde,,3.6199999,121-32-4,24.913931,1,1,0,0,3,0,6,0,22,1,4,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.3901348,-2.3890965,-0.61189389,0.61656231,2.3558249,-2.3965602,-0.53747183,0.71318716,2.4437246,-2.1488583,-0.42379743,0.79439986,2.6016624,13.80607,3,0.25,6,22,1,12,2,3,0.25,15,0,8.9746914,6.7802181,5.5165076,6.2675848,5.7743869,3.6859241,2.7338157,3.5816815,0,0,0.81482613,7,0,-0.78619277,-0.41176754,0.034253106,2.1382272,-0.88756728,-0.31100181,0.13531356,2.2872529,-0.51356125,-0.21085209,0.1638329,2.4133565,3.3946092,5.8521743,3.790417,1.6067699,1.499023,-1.7834778,0,4.3452158,4.533874,-0.44825673,7.0902104,14,1.9900135,0.35455889,10.083333,4.8888888,2.7777777,7.4624853,3.5079942,1.9449564,2.1815295,3,1,1,0,1.857,-1.40663,4.5599418,0,1,6,1,1,3,0,0,0,0.79933625,-0.79933625,0.29301542,0.41072598,79.042473,0,30.516994,8.458519,22.058474,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.77533299,0.17463255,0.09469267,0.22466701,0.82536745,0.12997435,131.5849,29.637598,16.070677,38.12915,140.07646,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,1,1,0,0,0.16666667,1.6034,36.385113,0,20.14522,20.926258,27.047791,0,0,52.929554,0,43.81287,4.4663301,23.862217,36.385113,0,13.672431,0,52.929554,20.926258,53.471233,46.529999,0.65002245,4.5849624,2.5553029,6.856771,169.71407,191.5697,16.070677,0,0,0,118.01799,22.058474,29.637598,166.17599,202,15,54
Clc1c(O)c(Cl)c(Cl)cc1Cl,2 3 5 6-tetrachlorophenol,,4.96,935-95-5,21.415586,0,0,1,1,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,4,0,2,0,0,1,0,0,2.6751878,-2.1038301,-0.70586997,0.64269382,2.1615784,-1.8773382,-0.18796168,1.1164085,2.445673,-1.7774154,-0.18441771,1.1909693,2.494956,3.8664141,0,0,6,13,0,11,1,0,0,7,0,8.5938578,8.0601377,3.0773504,3.5938582,5.036581,4.0687437,1.5773503,2.1498299,0,0,1.1857121,5,0,-0.74634856,-0.42437315,0.011914338,1.8924091,-0.76159483,-0.10456119,0.53351647,2.1966662,-0.4253307,-0.056739286,0.55015814,2.2386465,1.9374835,2.1947494,0.33682343,4.0649934,4.1034231,-3.9546578,0,4.0348563,4.5571842,-0.14351405,7.775826,14,1.5087652,0.092356272,9.090909,3.1640625,1.6,12.139036,4.3515167,2.2579994,4.8021107,1,1,1,0,3.9949999,-3.9600899,4.6652713,0,1,6,1,1,0,0,0,0,0.50900829,-0.50900829,0.3014842,0.3695721,15.808495,18.078985,0,8.458519,0,0,0,0,118.32779,0,13.566921,0,0,0,1,0.75696838,0,0,0.24303161,0,174.24071,131.89471,0,0,42.346001,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,174.24071,0,0,0,174.24071,0,3,0,1,0,0,0,4.0057998,25.385227,0,0,0,0,0,14.002426,17.643185,0,161.838,4.8146801,0,25.385227,0,19.245853,0,17.643185,0,156.59457,20.23,0.68403846,4.4594316,2.1073608,6.6431947,174.24071,193.87251,0,0,0,0,160.67378,0,13.566921,231.89299,140,17,54
O=C(OC1C2(C)C(C)(C)C(C1)CC2)C,(-)-bornylacetate,,5.6700001,5655-61-8,36.05986,1,1,0,0,1,0,0,0,34,0,1,14,11,41.515625,1.2210478,0,0,12,0,0,20,0,0,2,0,0,2.1883271,-2.7263246,-0.17538016,0.033023108,2.9660294,-2.68736,-0.061077241,0.123,3.0334196,-2.4849319,0.05523999,0.1057,3.2140925,24.73814,1,0.06666667,0,35,1,15,2,2,0.13333334,34,0,10.560478,9.5925179,8.776021,8.8533716,6.3768458,5.5495992,4.9056487,4.9829988,3,3,0.75892842,6,0,-0.8072409,-0.30418098,-0.12697689,2.9100471,-0.8514235,-0.23848872,-0.037,2.9842637,-0.54465592,-0.11799677,-0.054299999,3.128901,2.4087651,4.0109119,4.0109119,2.3856001,2.3856001,-2.4190202,0,0.95508504,5.6014013,0,14,14,1,0,10.515555,2.9951999,1.2930613,9.8207693,2.7816048,1.1956923,1.9512498,2,0,1,0,3.0999999,-2.80915,5.5535655,0,1,8,1,2,3,0,0,0,0.56811088,-0.56811088,0.47933772,0.53489912,137.85938,0,37.86697,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.85095227,0.077822022,0.077822022,0.14904772,0.92217797,0.071225695,175.72633,16.070677,16.070677,30.779177,190.43484,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,3,0,2,0,0,0,2.7643001,0,7.7454643,41.330753,0,4.4107962,0,0,0,56.605217,133.30406,5.4783001,34.862103,0,4.4107962,6.4686494,0,56.605217,7.7454643,133.30406,26.299999,0.61744827,4.9068904,2.437916,7.331213,206.50552,232.07722,13.566921,0,0,0,175.72633,17.212255,13.566921,196.28999,269,23,80
O=[N+]([O-])CCC,1-Nitropropane ,,3.2,108-03-2,12.651551,1,1,0,0,0,0,0,0,13,0,0,6,4,21.699345,1.6691804,0,0,3,0,0,7,0,1,2,0,0,2.6925194,-2.4374189,-0.26432997,0.10857739,2.531805,-2.4768722,0.033500001,0.123,2.5320425,-2.2721102,0.1057,0.33669999,2.686413,8.9084492,2,0.40000001,0,12,1,5,3,2,0.40000001,11,0,4.9915638,3.6779237,2.4142137,2.4142137,2.7700555,1.8884829,1.2071068,1.2071068,0,0,0.90720212,4,0,-0.74190974,-0.38451904,-0.051422607,1.9184666,-0.90680695,-0.1265,-0.037,1.9240069,-0.54280239,-0.054299999,0.1767,2.0703955,2.9510546,3.5432255,3.5432255,0.39580655,0.39611465,-0.54971337,0,1.0226145,2.1925888,-0.001984245,9.7015419,14,1.0145793,0.001191114,6,3.2,5.3333335,4.9164119,2.4969399,3.9591441,2.0459974,3,0,1,0,1.142,-0.88023001,2.1896152,1,1,0,1,0,2,0,0,0,0.52649909,-0.52649909,0.72833014,0.5,33.436485,15.808495,0,0,0,0,20.299505,0,0,0,0,0,33.931049,0,0.47590938,0.32791373,0.32791373,0.52409059,0.67208624,0.19617687,49.24498,33.931049,33.931049,54.230553,69.544487,20.299505,0.5,1,0,0,0,0,1,0,0,0,1,0,103.47553,0,0,0,103.47553,0,2,1,0,0,0,1,0.67309999,0,7.0856161,0,69.374588,0,0,0,0,18.868406,33.326015,2.21524,7.0856161,0,50.935009,0,0,18.868406,18.439579,33.326015,45.82,0.85240519,3.321928,1.9086127,4.7417293,103.47553,90.42968,0,0,0,0,69.544487,33.931049,0,89.094002,32,3,20
o1c2c(cc1)cccc2,2 3-benzofuran,,4.5300002,271-89-6,18.882757,1,1,0,0,0,0,9,0,15,0,0,9,6,19.093584,1.2729056,0,0,8,0,0,6,0,0,1,0,0,2.0252645,-2.0932002,-0.6220175,0.69987005,2.145401,-1.9001329,-0.50736082,0.82866085,2.3442419,-1.7651799,-0.47283241,0.87911069,2.4780707,8.4752417,0,0,10,16,0,10,0,0,0,6,0,6.1044478,4.8723497,4.4641018,5.3973413,4.4663267,2.8891852,2.4493587,3.5580783,0,0,0.74285489,4,0,-0.84020859,-0.38418037,0.10267185,2.0265646,-0.53892696,-0.25178087,0.19968511,2.2200804,-0.42266586,-0.20417355,0.23364817,2.3422296,0.46740794,2.0197039,2.0197039,2.2048168,2.2048168,-2.1740894,0,4.5110106,3.5717256,0,14,14,1,0,5.7600002,2.3195267,0.99653977,3.8559513,1.4629014,0.59248143,0.62676406,1,0,1,0,2.1760001,-2.83021,3.6780984,0,1,10,1,2,0,0,0,0,0.45041114,-0.45041114,0.39877048,1,81.251015,0,8.458519,22.058474,0,0,0,0,0,0,0,0,0,2.503756,0.97808945,0.021910541,0.021910541,0.021910541,0.97808945,0,111.76801,2.503756,2.503756,2.503756,111.76801,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,114.27176,0,0,0,114.27176,0,3,0,2,0,0,1,2.4328001,0,0,0,0,0,9.5073462,0,115.53152,0,0,3.6214001,9.5073462,0,0,0,7.4091749,108.12235,0,0,13.14,0.80634952,4.321928,1.8961939,6.0279074,114.27176,150.8868,0,0,0,0,81.251015,33.020748,0,118.13499,79,9,46
Clc1nc(NC(C)C)nc(NCC)n1,atrazine,,3.98,1912-24-9,31.095102,1,0,0,1,3,0,6,0,28,2,5,14,6,45.693329,1.6319046,0,0,8,1,0,14,0,5,0,0,0,2.3877809,-2.5558128,-0.47753814,0.49533015,2.4969776,-2.5873909,-0.49571955,0.54114443,2.5179267,-2.290328,-0.28576091,0.64260083,2.7637918,21.004898,4,0.2857143,6,28,0,14,2,4,0.2857143,22,0,10.552042,9.2599916,5.7844572,6.0165076,6.6133924,4.9126234,1.8618073,1.8618073,0,0,0.87970531,8,0,-0.80597574,-0.37315589,0.0577241,2.2387769,-0.98522443,-0.36646158,0.13634099,2.2830887,-0.51534885,-0.19533531,0.18563391,2.5020885,8.0900822,6.2992883,2.7379508,0.63057578,0.63057578,-2.085413,0,3.8592329,5.7080555,0,14,14,1,0,12.071428,5.7777777,4.3878117,10.062126,4.7429299,3.5598817,3.4088545,5,2,1,0,0.60500002,-3.56426,5.572866,0,1,6,1,1,4,0,0,0,0.91539979,-0.91539979,0.24929495,0.20298113,88.225349,26.999058,0,0,44.864918,0,0,29.581947,0,0,28.41288,0,0,0,0.79427701,0.26592866,0,0.20572296,0.73407131,0.20572296,173.21924,57.994827,0,44.864918,160.08932,44.864918,0.5,1,0,0,0,0,1,0,0,0,1,0,218.08415,0,0,0,218.08415,0,4,1,1,0,0,0.78571427,1.7771,0,86.37809,3.9819686,18.439579,0,0,2.6429517,0,0,142.92488,5.7759399,0,50.35659,0,6.6249204,39.819687,0,18.439579,139.12669,62.73,0.59167278,4.8073549,2.778615,7.3066096,218.08415,229.14037,17.047728,0,0,11.365152,144.80635,44.864918,28.41288,215.688,319,16,64
Brc1cc(S)ccc1,3-Bromothiophenol,,4.5700002,6320-01-0,19.843966,1,1,0,0,0,0,6,0,13,0,0,8,7,20.986301,1.6143309,0,1,6,0,0,5,0,0,0,0,1,2.3050578,-2.1501725,-0.66083103,0.68916273,2.1061847,-1.9336883,-0.49462372,1.0379658,2.3510108,-1.8059828,-0.45612478,1.1039759,2.4773545,9.0360346,0,0,6,13,0,8,1,0,0,7,0,5.9831276,6.6150031,3.309401,3.9831276,3.7876937,3.4741681,1.8213673,2.6329932,0,0,1.1252003,4,0,-0.73858529,-0.39809698,0.073558539,1.8488914,-0.53923851,-0.24650516,0.43754521,2.0936282,-0.40263939,-0.13377367,0.53064102,2.2134497,0.90383732,2.1535976,0.6594243,2.73348,2.7525859,-2.8125768,0,3.4309928,3.9287202,-0.77149653,6.471559,14,1.7116567,0.88006061,6.125,2.52,1.8,7.4690142,3.167928,2.323081,2.9576626,0,0,1,0,3.23,-3.4932499,4.1840372,0,1,6,1,1,0,0,0,0,0.09967982,-0.09967982,0.36289024,0.50860363,69.670784,0,0,0,0,0,0,43.624847,31.384512,0,0,0,0,0,1,0.51844954,0,0,0.48155043,0,144.68015,75.009361,0,0,69.670784,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,144.68015,0,0,0,144.68015,0,3,1,1,0,0,1,2.7377999,0,0,0,0,0,4.6058383,0,70.572739,46.107109,45.954094,4.1395001,0,0,4.6058383,0,0,70.572739,0,92.061203,38.799999,0.8112781,4,1.892153,5.6637831,144.68015,163.55843,0,0,0,0,113.29564,31.384512,0,189.076,61,7,36
Fc1ccc(CO)cc1,4-fluorobenzyl alcohol,,2.9200001,459-56-3,18.346552,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,0,1,7,0,0,1,0,0,2.2327912,-2.2905831,-0.64162767,0.70413911,2.2642524,-2.1705284,-0.53807992,0.77829224,2.3987801,-2.0193346,-0.49986199,0.85431087,2.5401843,8.8554487,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,4.8416858,4.0165076,4.6902347,4.3256984,2.6801305,2.1749206,3.0412414,0,0,0.83346665,6,0,-0.7888279,-0.40710422,0.08317285,2.0033019,-0.77983201,-0.26386139,0.16445385,2.1359379,-0.49488819,-0.21605732,0.19305076,2.2752852,1.7003517,3.7641044,2.541276,1.529037,1.529037,-1.4360671,0,3.2038927,3.3216581,0,14,14,1,0,7.1111112,3.2396693,2,5.1669765,2.2466028,1.3247054,1.2897938,1,1,1,0,1.5369999,-1.4508801,3.4360714,0,1,6,1,1,1,0,0,0,0.41934416,-0.41934416,0.49743488,0.5131157,65.44252,0,9.0208454,0,22.058474,0,0,0,0,0,0,25.475557,0,0,0.61036849,0.20882049,0.20882049,0.38963154,0.79117948,0.18081103,74.463364,25.475557,25.475557,47.534031,96.521835,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,121.99739,0,0,0,121.99739,0,3,0,1,0,0,1,1.5844001,25.385227,0,9.1210184,0,3.185575,0,0,70.572739,0,35.886372,3.25278,0,40.345341,9.1210184,3.185575,0,91.498993,0,0,20.23,0.7642045,4.1699252,2.2501361,5.9860415,121.99739,142.86594,0,0,0,0,108.43047,0,13.566921,126.13,90,9,40
Clc1c([N+](=O)[O-])cccn1,2-chloro-3-nitropyridine,,3.6700001,5470-18-8,16.784378,1,1,0,0,1,0,6,0,13,0,1,10,6,27.741188,2.1339376,0,0,5,1,0,3,0,2,2,0,0,2.4522195,-2.0454106,-0.57684445,0.6580919,2.1926472,-1.9870909,-0.45559683,0.77026075,2.2909911,-1.8110455,-0.42785975,0.82871133,2.4116962,6.2756209,1,0.1,6,13,1,10,1,1,0.1,6,0,7.5604777,5.5768681,2.7320509,3.2760208,4.7152143,2.8428493,1.2053418,1.7415817,0,0,1.0313011,5,0,-0.71434695,-0.41824999,0.080101572,1.9027569,-0.80926114,-0.2226367,0.23691586,2.0159824,-0.49080184,-0.18119447,0.29621232,2.1470568,4.8413029,1.9051197,1.9051197,2.1871088,2.1871088,-2.5566599,0,4.4969611,3.625097,0,14,14,1,0,8.1000004,3.4082839,1.9911112,6.3975811,2.6129525,1.4894631,1.6716576,4,0,1,0,1.604,-1.96252,3.5869308,1,1,6,1,1,1,0,0,0,0.79838741,-0.79838741,0.39578739,0.32344437,15.808495,19.836529,20.299505,0,9.0107584,0,6.6995511,0,29.581947,0,0,5.6825762,33.931049,0,0.60721499,0.49126995,0.28124607,0.39278504,0.50873005,0.11153897,85.526474,69.195572,39.613625,55.323933,71.654839,15.710309,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.8504,0,0,0,140.8504,0,3,1,1,0,0,0.5,1.6432,0,23.871145,0,50.935009,0,0,3.0717793,52.500725,0,41.905392,3.5901401,7.0856161,16.78553,50.935009,3.0717793,2.7567475,52.500725,0,39.148643,58.709999,0.72192812,4.321928,2.1508632,6.3392239,140.8504,150.7998,5.6825762,0,0,0,92.226028,42.941807,5.6825762,158.54399,114,12,46
Oc1c(C)c(C)ccc1C,2 3 6-trimethylphenol,,4.0999999,2416-94-6,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.5725961,-2.3792665,-0.20935048,0.27676836,2.3365655,-2.2196739,-0.11294695,0.34568912,2.5107987,-2.0893116,-0.019054445,0.45794982,2.6364758,13.118484,0,0,6,22,0,10,1,0,0,16,0,7.7236147,6.6019139,6.1547008,6.7236147,4.6258979,3.3842905,3.1606836,4.0485473,0,0,0.71391344,5,0,-0.76414937,-0.28110704,-0.11662653,2.2268095,-0.76210529,-0.17017375,-0.037,2.3955297,-0.48516592,-0.098952778,0.066751771,2.509846,0.87829822,3.6322055,1.8436669,2.2977622,2.2972496,-2.0415382,0,3.2519469,4.1967168,-0.002532199,9.5954008,14,1.0178251,0.001511522,8.1000004,2.9387755,1.550173,6.2298064,2.1862013,1.121933,1.3619611,1,1,1,0,2.4860001,-1.81779,4.2407889,0,1,6,1,1,0,0,0,0,0.22254275,-0.22254275,0.55086541,0.85659957,90.433891,0,8.458519,0,0,0,0,36.034069,0,0,13.566921,0,0,0,1,0.33402824,0,0,0.66597176,0,148.49339,49.60099,0,0,98.89241,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,0,2.3174601,25.385227,0,0,0,9.5567245,0,0,35.286369,0,105.22147,4.2317801,0,25.385227,0,14.800153,0,35.286369,0,99.978043,20.23,0.72192812,4.321928,2.0399644,6.3537068,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,109,14,48
OCCO,ethylene glycol,,1.98,107-21-1,9.1247578,1,1,0,0,2,0,0,0,10,2,4,4,2,13.709506,1.3709506,0,0,2,0,0,6,0,0,2,0,0,1.9747449,-2.3786757,-0.65052992,0.73472339,2.3682199,-2.5199423,-0.77192611,0.5608682,2.2227862,-2.1603873,-0.55022359,0.80959857,2.5690897,6.5592418,1,0.33333334,0,9,0,3,3,1,0.33333334,9,0,3.4142137,2.3086407,1.4142135,1.4142135,1.9142135,1.1324556,0.5,0.5,0,0,0.94611794,3,0,-0.79919016,-0.38546661,0.19574647,1.6552707,-0.92227626,-0.52242559,-0.002252233,1.5435183,-0.51986909,-0.26009667,0.22996436,1.8353372,2.5924561,4.0274739,1.5413728,-0.50321496,-0.50321496,0.56782758,0,0,1.4387957,0,14,14,1,0,4,3,4,4,3,4,3,2,2,1,0,-1.098,0.81454003,1.4794291,0,1,0,1,0,1,0,0,0,0.43497437,-0.43497437,0.5,0.5,0,0,0,0,44.116947,0,0,0,0,0,0,27.133842,0,0,0,0.38082162,0.38082162,1,0.61917835,0.61917835,0,27.133842,27.133842,71.250793,44.116947,44.116947,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,71.250793,0,0,0,71.250793,0,2,0,0,0,0,1,-1.029,50.770454,0,0,41.852516,0,0,0,0,0,0,1.41716,0,50.770454,0,0,0,0,41.852516,0,40.459999,0.95443398,2.5849626,1.4591479,3.4464393,71.250793,59.210377,0,0,0,0,44.116947,0,27.133842,62.067997,10,1,10
O=[N+]([O-])c1cc([N+](=O)[O-])cc(C#N)c1,3 5-dinitrobenzonitrile,,5.1700001,4110-35-4,20.828379,1,1,0,0,1,0,6,0,17,0,1,14,8,32.325607,1.9015064,0,0,7,0,0,3,0,3,4,0,0,2.5984786,-2.0738988,-0.59820408,0.56633794,2.2914736,-2.04245,-0.46419269,0.6437583,2.3644722,-1.8815973,-0.28689694,0.81217021,2.4835551,6.4516211,2,0.14285715,6,17,2,14,0,3,0.21428572,8,1,10.715178,6.7066846,3.7320509,4.5604777,6.5409126,3.383168,1.9820508,2.857738,0,0,0.98366088,6,0,-0.67832524,-0.47213256,0.13700183,2.1136487,-0.81282771,-0.31688663,0.21471527,2.1886885,-0.49550107,-0.15319052,0.37814143,2.323355,7.3789463,3.5901108,3.5901108,2.244637,2.244637,-3.0938938,0,6.7037244,4.60818,0,14,14,1,0,12.071428,5.1855955,3.2727273,7.5266461,3.1005867,1.894431,1.66693,7,0,1,0,1.5470001,-3.3162701,4.3281875,1,1,6,1,1,3,0,0,0,1.2240067,-1.2240067,0.24090718,0.2110244,0,41.881596,20.299505,15.808495,0,13.399102,0,0,0,0,17.742489,0,67.862099,0,0.54087979,0.48366007,0.38341621,0.45912024,0.5163399,0.075704016,95.732086,85.604584,67.862099,81.2612,91.388702,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,176.99329,0,0,0,176.99329,0,4,1,1,0,0,0,1.374684,0,14.171232,0,149.53111,3.185575,0,0,52.929554,0,5.513495,4.4465799,14.171232,31.059357,101.87002,19.787321,5.513495,52.929554,0,0,115.43,0.59167278,4.8073549,2.5371621,7.3359208,176.99329,193.25156,17.742489,0,0,0,71.089195,88.161606,17.742489,193.118,296,19,66
Ic1ccc(C(=O)O)cc1,4-iodobenzoic acid,,3.4400001,519-58-9,22.607965,1,1,0,0,2,0,6,0,15,2,4,10,7,25.342234,1.6894822,0,0,7,0,0,5,1,0,2,0,0,2.3101141,-2.1515353,-0.64090091,0.68448478,2.1703494,-2.107084,-0.52990884,0.85916233,2.2805691,-1.8301313,-0.43391293,0.95549572,2.5303769,10.014035,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,7.2003255,3.809401,4.5604777,4.6983771,3.7668295,2.0713673,2.9663265,0,0,1.3546264,6,0,-0.72594398,-0.42161423,0.11087313,1.9483806,-0.8541435,-0.31104952,0.27209389,2.0762212,-0.40191722,-0.22354324,0.35160384,2.3176076,2.5502949,4.3065481,1.5552365,2.1269212,2.4369831,-2.834765,0,4.456512,4.5764303,-0.98868304,5.0586715,14,1.0639293,2.6716857,8.1000004,3.4082839,2.2857144,8.0448551,3.3822868,2.2667513,2.7210007,2,1,1,0,2.773,-2.3457999,4.7684417,0,1,6,1,1,1,0,0,0,0.44342202,-0.44342202,0.73123544,0.57870632,66.274071,2.2085397,0,0,0,0,14.708499,46.990013,0,13.566921,0,0,13.566921,0,0.82026237,0.47118121,0.086240493,0.17973764,0.52881879,0.093497142,129.03955,74.123856,13.566921,28.275419,83.191109,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,157.31497,0,0,0,157.31497,0,3,0,1,0,0,0.69999999,1.9894,0,7.7454643,1.6596429,25.385227,27.047791,0,0,70.572739,0,56.782009,4.6118302,23.862217,0,27.044868,3.185575,0,70.572739,7.7454643,56.782009,37.299999,0.72192812,4.321928,2.3442218,6.3056221,157.31497,179.36974,0,0,0,0,115.47263,14.708499,27.133842,248.019,120,11,46
O=C(O)Cc1ccc(CCC)cc1,4-n-prohylphenylethanoic acid,,3.4000001,26114-12-5,30.299103,1,0,0,1,2,0,6,0,27,2,4,13,10,35.025246,1.2972313,0,0,11,0,0,14,0,0,2,0,0,2.1692662,-2.5247428,-0.56478292,0.54015106,2.4674945,-2.4055355,-0.50784469,0.53463477,2.5945134,-2.2694223,-0.37261274,0.68227142,2.7320657,16.262897,4,0.30769232,6,27,1,13,3,4,0.30769232,20,0,9.681798,7.7861834,6.9307213,7.6817985,6.2195454,4.5168653,4.0891342,5.0648446,0,0,0.75296634,9,0,-0.78639269,-0.41820756,0.086298533,2.3096089,-0.88940871,-0.29764023,0.08041586,2.4208493,-0.52435583,-0.2239801,0.20019917,2.5797787,2.2444513,5.5743818,2.7234206,2.7962499,2.9063866,-3.1536691,0,4.0194964,5.2188144,-0.99424243,4.7627487,14,1.0360695,3.0745616,11.076923,5.671875,4.1522493,8.4107523,4.197648,3.0064535,2.7157981,2,1,1,0,2.8859999,-2.92011,5.3109393,0,1,6,1,1,4,0,0,0,0.46190482,-0.46190482,0.66211003,0.56554258,61.02544,0,15.808495,0,0,0,14.708499,67.651054,0,13.566921,0,0,13.566921,0,0.84824866,0.50870097,0.072812296,0.15175132,0.491299,0.078939036,158.05191,94.784897,13.566921,28.275419,91.542435,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,186.32733,0,0,0,186.32733,0,5,0,1,0,0,0.69230771,2.26614,0,7.7454643,23.862217,25.385227,6.37115,37.736813,0,70.572739,18.868406,33.326015,5.17768,23.862217,0,25.385227,6.37115,0,127.17796,7.7454643,33.326015,37.299999,0.6193822,4.7004399,2.9094779,7.0426092,186.32733,217.96326,0,0,0,0,144.48499,14.708499,27.133842,178.231,280,14,58
c1ccccc1,Benzene  ,,2.78,71-43-2,14.560758,1,1,0,0,0,0,6,0,12,0,0,6,6,12,1,0,0,6,0,0,6,0,0,0,0,0,2.1176472,-2.1474104,-0.65007842,0.69669789,2.0693455,-1.9559137,-0.53807992,0.80591482,2.2592115,-1.817862,-0.49986199,0.85431087,2.4032412,6.5592418,0,0,6,12,0,6,0,0,0,6,0,4.2426405,3.4641016,3.4641016,4.2426405,3,2,2,3,0,0,0.6482805,3,0,-0.75899506,-0.39088586,0.078933202,1.7970871,-0.55409592,-0.26386139,0.16445385,1.9748272,-0.40650788,-0.21605732,0.19305076,2.1060863,0,1.2614005,1.2614005,1.8593565,1.8593565,-2.1115119,0,3.0649538,2.6283553,0,14,14,1,0,4.1666665,2.2222223,1.3333334,2.5822179,1.2154069,0.63938469,0.52307427,0,0,1,0,1.906,-1.3848799,2.7499685,0,1,6,1,1,0,0,0,0,0,0,0,0,94.850967,0,0,0,0,0,0,94.850967,0,0,0,0,0,0,1,0,0,0,1,0,94.850967,0,0,0,94.850967,0,0,0,0,0,0,0,1,0,0,0,1,0,94.850967,0,0,0,94.850967,0,3,0,1,0,0,1,1.6866,0,0,0,0,0,0,0,105.85911,0,0,2.6442001,0,0,0,0,0,105.85911,0,0,0,0.91829586,3.5849626,1.5219281,4.7821221,94.850967,111.16484,0,0,0,0,94.850967,0,0,78.113998,27,3,24
Clc1c(N)c([N+](=O)[O-])cc([N+](=O)[O-])c1,6-chloro-2 4-dinitroaniline,,4.04,3531-19-9,21.915173,1,1,0,0,0,0,6,0,18,1,1,14,9,38.793987,2.1552215,0,0,6,1,0,4,0,3,4,0,0,2.6951237,-2.1524394,-0.46923482,0.54041797,2.3153901,-2.3209853,-0.20112881,0.78328431,2.428093,-1.9070909,-0.17760098,0.8415364,2.5392051,6.6448278,2,0.14285715,6,18,2,14,1,2,0.14285715,10,0,10.878315,7.3933644,3.1547005,3.7236147,6.430428,3.6878328,1.6547005,2.2996597,0,0,1.1027993,6,0,-0.78745407,-0.43053827,0.040703516,2.149404,-1.3342148,-0.15809928,0.30962017,2.269172,-0.49502787,-0.10995593,0.34428582,2.3816202,6.7809482,5.8820624,1.9303071,1.909053,1.909053,-2.8354609,0,5.9115715,4.7917175,0,14,14,1,0,12.071428,4.6799998,2.75,9.1516266,3.4649756,1.9992895,2.2650115,7,2,1,0,1.766,-3.4205101,4.5027146,1,1,6,1,1,2,0,0,0,1.2069535,-1.2069535,0.25496659,0.21400592,0,28.38431,6.6995511,15.808495,0,6.6995511,6.6995511,0,47.324436,0,0,0,67.862099,0,0.54723585,0.6417864,0.37810817,0.45276415,0.3582136,0.074655965,98.216789,115.18653,67.862099,81.2612,64.291458,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,179.478,0,0,0,179.478,0,4,1,1,0,0,0,1.7386,32.897186,14.171232,0,101.87002,0,0,3.5006065,35.286369,0,47.418888,4.9173198,14.171232,0,101.87002,3.5006065,8.2702427,68.183556,0,39.148643,117.66,0.59167278,4.8073549,2.4958985,7.3422608,179.478,193.63087,0,0,0,17.742489,93.873405,67.862099,17.742489,217.56799,286,21,68
N(C)(C)c1ccc(N)cc1,4-amino-N N-dimethylaniline,,5.1399999,99-98-9,24.281515,1,1,0,0,0,0,6,0,22,1,1,10,8,29.087946,1.3221793,0,0,8,0,0,12,0,2,0,0,0,2.3010066,-2.4734201,-0.48967797,0.42438507,2.3463798,-2.5381632,-0.44870198,0.5393483,2.410641,-2.1464369,-0.24527846,0.66173667,2.6757915,14.438484,1,0.1,6,22,0,10,2,1,0.1,16,0,7.5604777,6.3339648,5.309401,5.9831276,4.6983771,3.2280762,1.8213673,2.6329932,0,0,0.71724766,6,0,-0.84345669,-0.38133222,-0.036079239,2.1618931,-1.3342702,-0.26386139,0.083374612,2.2937965,-0.47991571,-0.15056956,0.12912188,2.471355,2.3094516,4.1517696,1.8769193,1.2987549,1.2987549,-1.5521238,0,3.5262327,4.2629247,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.5139828,2.2070715,1.420032,1.2169753,2,2,1,0,1.149,-1.03317,4.2180028,1,1,6,1,1,1,0,0,0,0.34976414,-0.34976414,0.26930222,0.71295732,69.933533,74.498474,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.1094037,0,0,0.89059627,0,162.1745,17.742489,0,0,144.43201,0,0.5,1,0,0,0,0,1,0,0,0,1,0,162.1745,0,0,0,162.1745,0,3,0,1,0,0,1,1.3348,36.0215,0,0,0,0,65.794373,0,70.572739,0,5.513495,4.5181398,0,0,3.1243138,0,5.513495,103.46992,0,65.794373,29.26,0.72192812,4.321928,2.3442218,6.3056221,162.1745,173.0253,0,0,0,17.742489,144.43201,0,17.742489,136.198,120,11,46
Clc1c(Cl)c(O)ccc1Cl,2 3 4-trichlorophenol,,5.2199998,15950-66-0,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5725961,-2.11974,-0.67750627,0.68069071,2.1465366,-1.9053276,-0.39590296,1.1205949,2.4190903,-1.7967335,-0.37844065,1.1199178,2.4796529,4.5396209,0,0,6,13,0,10,1,0,0,7,0,7.7236147,7.0035944,3.1547005,3.7236147,4.6258979,3.5851305,1.6606836,2.3164966,0,0,1.1112119,5,0,-0.75520492,-0.40755022,0.057497479,1.8807287,-0.76162833,-0.16294748,0.46290714,2.1624298,-0.42730245,-0.12895153,0.51592451,2.216902,1.6748598,2.2642927,0.52091521,3.4560099,3.4655416,-3.2981761,0,3.8491874,4.1276288,-0.039747491,8.3830757,14,1.1819206,0.024179844,8.1000004,2.9387755,1.550173,9.73248,3.6074834,1.9362332,3.5109761,1,1,1,0,3.368,-3.2258,4.2543201,0,1,6,1,1,0,0,0,0,0.42996463,-0.42996463,0.33079541,0.43965298,31.616989,13.559239,8.458519,0,0,0,0,0,88.745842,0,13.566921,0,0,0,1,0.65607178,0,0,0.34392822,0,155.94751,102.31276,0,0,53.634747,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.94751,0,0,0,155.94751,0,3,0,1,0,0,0,3.3524001,25.385227,0,0,0,0,0,10.50182,35.286369,0,122.68936,4.3136802,0,25.385227,0,15.745248,0,35.286369,0,117.44593,20.23,0.72192812,4.321928,2.0399644,6.3537068,155.94751,174.96573,0,0,0,0,142.38058,0,13.566921,197.448,109,14,48
Clc1c(O)cc(Cl)cc1,2 5-dichlorophenol,,4.2199998,583-78-8,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4091668,-2.1313677,-0.67733186,0.67545348,2.1317449,-1.9213575,-0.39646566,0.93099231,2.3893003,-1.808748,-0.37146765,1.0310926,2.4615691,5.2128282,0,0,6,13,0,9,1,0,0,7,0,6.8533711,5.947051,3.2320509,3.8533711,4.1983771,3.0955341,1.7380339,2.4663265,0,0,1.0186599,5,0,-0.7546519,-0.4107095,0.057898674,1.869361,-0.76164502,-0.17979844,0.34200543,2.1257312,-0.42732295,-0.14625864,0.41392571,2.193964,1.4134997,2.7571349,0.93645257,2.6989009,2.7118475,-2.5680573,0,3.6624637,3.6979315,-0.10039361,7.9523463,14,1.3853419,0.063073009,7.1111112,2.7222223,1.704142,7.4548569,2.872211,1.809127,2.3791022,1,1,1,0,2.8169999,-2.4915099,3.8243356,0,1,6,1,1,0,0,0,0,0.35130388,-0.35130388,0.4047474,0.53809857,47.425484,9.0394926,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.5283584,0,0,0.47164157,0,137.65431,72.730812,0,0,64.923492,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.65431,0,0,0,137.65431,0,3,0,1,0,0,0,2.6989999,25.385227,0,0,0,0,0,7.0012131,52.929554,0,83.540718,3.81268,0,25.385227,0,12.244641,0,52.929554,0,78.297287,20.23,0.7642045,4.1699252,2.0374763,6.0213828,137.65431,156.05894,0,0,0,0,124.08739,0,13.566921,163.00299,84,10,42
FC(F)(F)c1c([N+](=O)[O-])ccc(N)c1,5-amino-2-nitrobenzotrifluoride,,5.5900002,393-11-3,21.128965,1,1,0,0,0,0,6,0,19,1,1,14,11,40.694611,2.1418216,0,0,7,0,3,5,0,2,2,0,0,2.7674665,-2.2216332,-0.30041689,0.40879068,2.415961,-2.3301117,-0.1592468,0.53317714,2.5000758,-2.0020633,-0.10865112,0.5977155,2.57728,9.6710348,1,0.071428575,6,19,1,14,2,2,0.14285715,12,0,10.930721,6.7070045,3.7320509,4.3533711,6.3203859,3.432411,1.9880339,2.7550015,0,0,1.0888305,6,0,-0.81201833,-0.41831928,-0.00705946,2.1863911,-1.3342696,-0.15139028,0.26019999,2.3070996,-0.49114212,-0.11723363,0.1767,2.4070585,4.6019697,5.1137404,1.8949864,2.0748281,2.0748281,-2.4745262,0,4.5090537,4.2513609,0,14,14,1,0,12.071428,4.2448978,2.994329,8.506321,2.9018266,1.9996126,1.7631334,4,2,1,0,2.1387601,-2.9525399,4.0921788,0,1,6,1,1,1,0,0,0,1.1138684,-1.1138684,0.38090944,0.23189732,31.616989,26.536079,2.2085397,0,0,6.6995511,9.0455017,0,0,17.742489,35.725906,0,33.931049,0,0.69618195,0.5345332,0.2075216,0.30381802,0.4654668,0.096296422,113.83,87.399445,33.931049,49.676102,76.106659,15.745053,0.5,1,0,0,0,0,1,0,0,0,1,0,163.5061,0,0,0,163.5061,0,3,0,1,0,0,0,2.5072999,32.897186,7.0856161,0,50.935009,3.185575,0,7.7595162,52.929554,0,50.393833,4.2627802,7.0856161,44.880341,58.694523,3.185575,5.513495,85.826744,0,0,71.839996,0.59167278,4.8073549,2.4056609,7.3525734,163.5061,184.67796,0,0,0,17.742489,111.83257,33.931049,17.742489,206.123,279,20,70
[nH]1c2c(cc1)cccc2,indole,,4.6900001,120-72-9,19.847551,1,1,0,0,0,0,9,0,16,1,1,9,8,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.0252645,-2.1222298,-0.600191,0.68841451,2.1510334,-1.9387392,-0.51177853,0.7786786,2.3437026,-1.7742555,-0.46924937,0.83178753,2.5117245,8.3124495,0,0,10,17,0,10,0,0,0,7,0,6.1044478,4.9641018,4.4641018,5.3973413,4.4663267,2.9880338,2.4493587,3.5580783,0,0,0.72132814,4,0,-0.86358082,-0.36495399,0.10060626,2.0675187,-0.78415447,-0.25781384,0.17073028,2.246984,-0.4353793,-0.20383647,0.19200507,2.4024742,0,3.387224,0.99871457,1.9722117,1.9722117,-2.0235577,0,4.6180797,3.7379355,0,14,14,1,0,5.7600002,2.3195267,0.99653977,3.5915093,1.346915,0.53906727,0.53749532,1,1,1,0,2.1099999,-1.67478,3.8003795,0,1,10,1,2,0,0,0,0,0.2438366,-0.2438366,0.40549579,1,81.251015,26.999058,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95012337,0.049876627,0.049876627,0.049876627,0.95012337,0,108.25007,5.6825762,5.6825762,5.6825762,108.25007,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,113.93265,0,0,0,113.93265,0,3,0,2,0,0,1,2.1679001,0,0,16.78553,0,0,0,0,110.14738,0,0,3.82987,0,0,16.78553,0,4.7171016,105.43027,0,0,15.79,0.80634952,4.321928,1.8961939,6.0279074,113.93265,152.62817,0,0,0,5.6825762,108.25007,0,5.6825762,117.151,79,9,46
O=[N+]([O-])c1c(OC)ccc(N)c1,4-methoxy-3-nitroaniline,,3.73,577-72-0,22.260344,1,1,0,0,0,0,6,0,20,1,1,12,8,36.032188,1.8016095,0,0,7,0,0,8,0,2,3,0,0,2.5549762,-2.2472026,-0.47875625,0.4378047,2.2827618,-2.3306355,-0.33469191,0.55689335,2.4211204,-1.9818128,-0.23933285,0.62315285,2.5389225,11.257656,2,0.16666667,6,20,1,12,1,2,0.16666667,13,0,9.1378279,6.4813595,4.2320509,4.8533711,5.6470656,3.2278366,1.7380339,2.4663265,0,0,0.90414512,6,0,-0.81011683,-0.41799414,0.013778631,2.1329672,-1.3342911,-0.23859984,0.11632504,2.2680638,-0.4916594,-0.15738335,0.17211543,2.3857675,4.7359076,5.7054901,2.8844075,1.1719756,1.1719756,-1.7806425,0,4.673265,4.3330121,0,14,14,1,0,10.083333,4.296875,2.4930749,7.0123801,2.8775015,1.6202555,1.6815112,5,2,1,0,1.16,-1.94637,4.2028165,1,1,6,1,1,2,0,0,0,0.938613,-0.938613,0.33115709,0.34299275,31.616989,26.536079,0,44.116947,0,0,6.6995511,0,0,17.742489,0,0,33.931049,2.503756,0.73561025,0.33207685,0.22332519,0.26438972,0.66792315,0.041064542,120.0125,54.177296,36.434803,43.134354,108.96957,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,163.14687,0,0,0,163.14687,0,3,1,1,0,0,0.083333336,1.1856,43.897076,7.0856161,0,50.935009,0,35.383869,0,52.929554,0,10.756924,4.4060798,7.0856161,10.999887,50.935009,5.2434282,5.513495,85.826744,0,35.383869,81.07,0.65002245,4.5849624,2.360678,6.8831973,163.14687,177.06006,0,0,0,17.742489,108.96957,36.434803,17.742489,168.15199,190,16,56
O=C(O)CC12CC3(C)CC(C)(C1)CC(C2)C3,3 5-dimethyl adamantane ethanoic acid,,3.47,14202-14-3,40.913445,0,0,1,1,2,0,0,0,38,2,4,16,13,46.01078,1.2108101,0,0,14,0,0,22,0,0,2,0,0,1.9203897,-3.0415506,0.003439297,0.033963837,2.9882028,-2.9315634,0.071082823,0.123,3.0998859,-2.7842607,0.1057,0.16386986,3.2459843,25.008554,2,0.11111111,0,40,1,18,2,2,0.11111111,39,0,11.604448,10.38256,9.5270977,9.6044483,7.3232274,6.541563,6.113832,6.1685271,2,2,0.77711749,6,0,-0.8001579,-0.27533072,-0.12603617,3.1205752,-0.87285006,-0.19768654,-0.037,3.2249644,-0.53635597,-0.10537048,-0.033776481,3.3431597,2.2664011,5.1656346,2.351655,4.2418499,4.3528748,-3.3619888,0,0.95451039,6.3402658,-0.99108583,4.953969,14,1.0522704,2.8139658,11.111111,3.0593133,1.7645429,10.471027,2.8710124,1.6507361,1.8789033,2,1,1,0,3.3110001,-5.1568098,6.2316656,0,1,12,1,3,2,0,0,0,0.41091272,-0.41091272,0.73365092,0.63662475,155.8764,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.86757934,0.12707438,0.063537188,0.13242067,0.87292564,0.068883479,185.25182,27.133842,13.566921,28.275419,186.3934,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,213.52724,0,0,0,213.52724,0,3,0,3,0,0,0,3.4577,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,132.07884,66.652031,6.2091799,23.862217,0,29.796022,0,0,132.07884,7.7454643,66.652031,37.299999,0.58587331,5.1699252,2.4722047,7.7376914,213.52724,257.55692,0,0,0,0,171.68491,14.708499,27.133842,222.32799,369,26,98
o1c2c(c3c1cccc3)cccc2,dibenzofuran,,5.29,132-64-9,27.256344,0,0,1,1,0,0,13,0,21,0,0,13,10,25.219116,1.2009103,0,0,12,0,0,8,0,0,1,0,0,1.788191,-2.1160188,-0.62744355,0.64605594,2.1907179,-1.9216762,-0.48595896,0.7827754,2.4073339,-1.784199,-0.45267031,0.83260697,2.5412745,10.661656,0,0,15,23,0,15,0,0,0,8,0,8.6733618,7.0270505,6.6188021,7.9662552,6.4494896,4.3129487,3.9047005,5.6329932,0,0,0.73792297,6,0,-0.82836396,-0.41037565,0.064205073,2.2607212,-0.54150224,-0.25187904,0.16326031,2.4696116,-0.39987811,-0.20515707,0.19647439,2.5939403,0.56694156,2.4376314,2.4376314,3.2595811,3.2595811,-3.4173255,0,6.7851391,5.1851254,0,14,14,1,0,8.3199997,3.2925169,1.3333334,5.541719,2.1096282,0.82630974,0.89930511,1,0,1,0,3.608,-4.6768899,5.2777343,1,1,15,1,3,0,0,0,0,0.45349666,-0.45349666,0.32039431,1,130.88504,0,16.917038,0,0,0,0,0,0,0,0,0,0,2.503756,0.98334223,0.016657744,0.016657744,0.016657744,0.98334223,0,147.80208,2.503756,2.503756,2.503756,147.80208,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,150.30583,0,0,0,150.30583,0,4,0,3,0,0,0,3.586,0,0,0,0,0,9.5073462,0,155.96382,0,0,5.3720002,9.5073462,0,0,0,14.81835,141.14548,0,0,13.14,0.67461002,4.9068904,2.3871365,7.1120486,150.30583,217.00232,0,0,0,0,130.88504,19.420795,0,168.19499,219,19,72
O(C)c1ccc(CC#N)cc1,4-methoxyphenyl acetonitrile,,5.9099998,104-47-2,23.743137,1,1,0,0,2,0,6,0,20,0,2,11,8,29.379911,1.4689956,0,0,9,0,0,9,0,1,1,0,0,2.1702178,-2.2905099,-0.56738859,0.44585806,2.2751596,-2.2547748,-0.49331525,0.55420941,2.3940148,-2.0064363,-0.30159876,0.70571512,2.5591803,12.414863,2,0.18181819,6,20,0,11,2,3,0.27272728,13,1,8.1044483,6.3719697,5.5165076,6.3973413,5.3637033,3.3644533,2.5284741,3.5412414,0,0,0.7374956,8,0,-0.78920645,-0.42273527,0.03526517,2.0924644,-0.88676077,-0.32337213,0.14562909,2.2348986,-0.48388955,-0.19125162,0.16697368,2.3759646,2.7883506,4.0703754,4.0703754,1.8014121,1.8014121,-2.0537882,0,4.3508997,4.336544,0,14,14,1,0,9.090909,4.7928996,2.8444445,6.1488862,3.0981801,1.7646099,1.7318506,2,0,1,0,1.61,-1.8476599,4.4981756,0,1,6,1,1,3,0,0,0,0.5325467,-0.5325467,0.34015158,0.61531705,31.616989,28.758026,15.808495,35.658428,0,0,0,33.825527,0,0,17.742489,0,0,2.503756,0.9849093,0.325903,0.015090712,0.015090712,0.674097,0,163.40996,54.071774,2.503756,2.503756,111.84194,0,0.5,1,0,0,0,0,1,0,0,0,1,0,165.91371,0,0,0,165.91371,0,4,0,1,0,0,1,1.761254,10.999887,0,0,47.661102,3.185575,54.252274,0,70.572739,0,5.2434282,4.2311001,0,42.059242,0,25.03075,0,89.441139,0,35.383869,33.02,0.68403846,4.4594316,2.6623862,6.5568075,165.91371,187.26213,20.246246,0,0,0,125.36796,20.299505,20.246246,147.177,170,12,48
O=[N+]([O-])c1oc(C(OC(=O)C)OC(=O)C)cc1,5-nitro-2-furaldehyde diacetate,,5.8600001,92-55-7,28.555138,1,0,0,1,2,0,5,0,26,0,2,17,5,45.501297,1.7500499,0,0,9,0,0,9,0,1,7,0,0,2.5365038,-2.2923579,-0.48965752,0.45963484,2.4675832,-2.3249805,-0.31533432,0.48775515,2.4602678,-2.106066,-0.24532197,0.67525142,2.6295521,18.758863,4,0.23529412,5,26,3,17,2,6,0.35294119,18,0,12.999636,9.0370026,5.7320509,6.3009648,7.8967547,4.4842634,2.1993587,2.8045304,0,0,0.97644848,8,0,-0.7505908,-0.49120188,0.049982,2.2592361,-0.83352238,-0.29434779,0.059052445,2.2772279,-0.4947331,-0.1869937,0.2403433,2.4356952,7.3384485,6.3706799,6.3706799,1.9048851,1.9048851,-2.750716,0,5.3808894,5.5554237,0,14,14,1,0,15.058824,6.8052931,5.0176001,11.367946,5.0390196,3.6583011,3.369606,8,0,1,0,0.92799997,-2.92329,5.3556261,1,1,5,1,1,4,0,0,0,2.0629995,-2.0629995,0.21949996,0.17286275,0,15.808495,74.625397,0,0,37.875519,27.65803,4.0280342,0,0,0,0,34.645111,33.931049,0.41327056,0.31764308,0.30002043,0.58672947,0.68235695,0.28670901,94.461922,72.604195,68.576157,134.10971,155.96744,65.533546,0.5,1,0,0,0,0,1,0,0,0,1,0,228.57162,0,0,0,228.57162,0,4,1,1,0,0,0.05882353,1.4081,0,22.576544,69.724205,50.935009,5.4488211,9.5073462,0,35.286369,8.5265026,71.67202,5.1746402,86.317169,0,50.935009,13.975324,5.0199933,35.286369,15.490929,66.652031,111.56,0.52255934,5.0874629,2.9141388,7.8892093,228.57162,239.74538,27.133842,0,0,0,94.461922,106.97587,27.133842,243.17099,539,20,80
O=Cc1c(OC)ccc(OC)c1,2 5-dimethoxybenzaldehyde,,2.76,1993/2/7,24.913931,1,1,0,0,3,0,6,0,22,0,3,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.4481759,-2.2825236,-0.53905237,0.46851772,2.2516677,-2.2715127,-0.47469944,0.59362751,2.3991284,-1.9963238,-0.33916789,0.67702848,2.5480421,15.72207,3,0.25,6,22,1,12,1,3,0.25,15,0,8.9746914,7.0341458,5.809401,6.5604777,5.8123918,3.4871562,2.0267091,2.8745749,0,0,0.79987466,7,0,-0.79055732,-0.40502024,-0.060007524,2.1301661,-0.88707632,-0.29450303,0.11233179,2.273329,-0.48425537,-0.19172455,0.11968291,2.4127855,3.4568813,5.0463347,5.0463347,1.6971471,1.6971471,-1.9209851,0,4.3496299,4.5344667,0,14,14,1,0,10.083333,4.8888888,2.4930749,7.4624853,3.5079942,1.7456119,2.1815295,3,0,1,0,1.78,-1.49175,4.5997314,0,1,6,1,1,3,0,0,0,0.93833506,-0.93833506,0.25169584,0.34921619,47.425484,19.125578,0,71.316856,22.058474,0,0,0,0,0,0,0,13.566921,5.0075121,0.77236575,0.10405797,0.10405797,0.22763428,0.89594203,0.12357631,137.86792,18.574432,18.574432,40.632908,159.92639,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,178.50082,0,0,0,178.50082,0,4,1,1,0,0,0.83333331,1.5163,21.999775,0,20.14522,0,27.047791,70.767738,0,52.929554,0,10.486856,4.49335,23.862217,21.999775,0,13.672431,0,52.929554,0,90.912956,35.529999,0.65002245,4.5849624,2.5133512,6.8640714,178.50082,195.15057,18.574432,0,0,0,137.86792,22.058474,18.574432,166.17599,198,16,54
O(C)c1c2c(OC(=O)C=3C(=O)OCCC2=3)c2c(OC3OC=CC23)c1,Aflatoxin-G1,,3.9300001,1165-39-5,43.535515,0,0,2,2,5,0,6,0,36,0,5,24,14,53.959396,1.4988722,0,0,17,0,0,12,0,0,7,0,0,1.5017381,-2.4814963,-0.59346801,0.57114238,2.6226513,-2.4853103,-0.52701253,0.65779018,2.6860614,-2.2264812,-0.36265561,0.77201736,2.8696294,24.614485,1,0.035714287,6,40,4,28,1,1,0.035714287,30,0,16.421921,12.658703,9.8009653,10.886387,11.685872,7.5524778,4.7195787,5.9663267,2,2,0.902192,9,0,-0.78732079,-0.4703505,0.003671008,2.6934583,-0.91244793,-0.37905622,0.11645813,2.790956,-0.51463354,-0.21160981,0.18403059,2.9598255,6.8434105,6.9749494,6.9749494,2.4037001,2.4037001,-4.2075992,0,7.8409925,8.1699152,0,14,14,1,0,16.193878,6.0205517,2.3333333,12.549925,4.6103897,1.7714856,2.4108353,7,0,1,0,1.342,-3.7112999,7.8915448,1,1,24,1,5,1,1,0,0,2.0283887,-2.0283887,0.15032536,0.16149013,36.034069,32.725533,34.934074,57.716904,0,14.708499,29.416998,2.2085397,0,0,0,0,32.141354,7.5112681,0.66136193,0.16920626,0.16027917,0.33863807,0.83079374,0.1783589,163.61913,41.86116,39.652622,83.778122,205.53607,44.125496,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,247.39723,0,0,0,247.39723,0,5,0,5,0,0,0.16666667,1.6607,32.999664,15.490929,78.25071,20.926258,6.37115,38.569443,4.4107962,58.172981,18.868406,15.730285,7.8506999,69.724205,32.999664,0,38.224308,3.185575,73.855812,36.417187,35.383869,80.290001,0.46012789,5.8073549,2.9623196,8.9246864,247.39723,350.45755,34.645111,0,0,0,163.61913,49.133011,34.645111,328.276,1124,47,142
Oc1c2ncccc2ccc1,8-hydroxyquinoline,,4.27,148-24-3,22.409552,1,1,0,0,2,0,10,0,18,1,3,11,9,26.87784,1.4932134,0,0,9,0,0,7,0,1,1,0,0,2.0351064,-2.1779611,-0.70728427,0.74331772,2.1532257,-1.9965744,-0.62320006,0.78265452,2.3692155,-1.8430812,-0.54142594,0.89940065,2.4931853,8.9724493,0,0,11,19,0,12,0,0,0,8,0,7.6817985,5.8585286,4.9641018,5.9746914,5.3770099,3.4047713,2.6993587,3.8914115,0,0,0.77484274,5,0,-0.75468707,-0.42998916,0.1398724,2.1082833,-0.76200068,-0.29326004,0.15903614,2.2975285,-0.42718968,-0.22454688,0.24906418,2.4302082,2.8649549,4.2666187,2.2713854,1.7115855,1.7243503,-2.1284075,0,5.4774423,4.317975,-0.07810545,8.0098858,8.9531431,1.7933758,0.10539263,7.6388888,3.1640625,1.4512472,5.0309548,1.9848856,0.87101924,0.90780634,2,1,1,0,1.798,-1.61147,4.370698,0,1,11,1,2,0,0,0,0,0.43011987,-0.43011987,0.34493205,0.56206119,81.251015,20.299505,15.158071,0,0,0,0,0,0,0,13.566921,5.6825762,0,0,0.95820349,0.14158405,0.041796528,0.041796528,0.85841596,0,130.27551,19.249496,5.6825762,5.6825762,116.70859,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.95808,0,0,0,135.95808,0,3,0,2,0,0,0.18181819,1.9404,25.385227,16.78553,0,0,0,0,0,110.14738,0,5.2434282,4.3407798,0,42.170757,0,5.2434282,4.7171016,105.43027,0,0,33.119999,0.71860999,4.5849624,2.1648667,6.6281958,135.95808,178.23618,5.6825762,0,0,0,116.70859,0,19.249496,145.161,140,15,56
O=[N+]([O-])c1c(C)cccc1,2-Nitrotoluene,,4.2399998,88-72-2,19.691551,1,1,0,0,0,0,6,0,17,0,0,10,8,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.4522195,-2.2437398,-0.45041969,0.52669257,2.2978122,-2.132344,-0.34463406,0.62949616,2.4171247,-1.9987135,-0.30178291,0.68180567,2.5448616,8.9084492,1,0.1,6,17,1,10,1,1,0.1,10,0,7.5604777,5.5731111,4.309401,4.9831276,4.7152143,2.9161055,2.3273504,3.2271802,0,0,0.83095485,5,0,-0.73382962,-0.38905743,0.035756033,2.0844369,-0.80929995,-0.20653281,0.1260366,2.2085166,-0.49128714,-0.15973505,0.17172633,2.3332074,2.9117465,2.7182777,2.7182777,2.0632589,2.0632589,-2.203913,0,4.2505369,3.7642243,0,14,14,1,0,8.1000004,3.4082839,1.9911112,5.5139828,2.2070715,1.2370057,1.2169753,3,0,1,0,2.1370001,-2.3355801,3.7631028,1,1,6,1,1,1,0,0,0,0.51661187,-0.51661187,0.54958922,0.5,79.042473,19.836529,0,0,0,6.6995511,0,0,0,0,0,0,33.931049,0,0.70876127,0.24321657,0.24321657,0.29123873,0.75678343,0.048022151,98.878998,33.931049,33.931049,40.6306,105.57855,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,139.5096,0,0,0,139.5096,0,3,1,1,0,0,0,1.9032201,0,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,36.082764,3.78334,7.0856161,0,50.935009,3.185575,2.7567475,70.572739,0,33.326015,45.82,0.72192812,4.321928,2.1508632,6.3392239,139.5096,156.5452,0,0,0,0,105.57855,33.931049,0,137.138,114,12,46
FC(F)(F)c1cc([N+](=O)[O-])c(C#N)cc1,2-nitro-4-(trifluoromethyl)benzonitrile,,6.3899999,778-94-9,21.55538,1,1,0,0,1,0,6,0,18,0,1,15,11,37.548874,2.0860486,0,0,8,0,3,3,0,2,2,0,0,2.686137,-2.164129,-0.4022373,0.39443409,2.3823345,-2.0788782,-0.26966181,0.54552007,2.474082,-1.9835238,-0.15348031,0.63656968,2.5484433,8.8046207,1,0.06666667,6,18,1,15,2,3,0.2,10,1,11.637828,7.0768681,4.2320509,5.0604777,6.8583908,3.6173425,2.2380338,3.16325,0,0,1.0486628,7,0,-0.69775492,-0.43668088,0.026908534,2.1543348,-0.80919582,-0.23039387,0.26019999,2.2596009,-0.49157435,-0.1333961,0.23780644,2.368005,5.3709064,2.8171337,2.8171337,3.0829973,3.0829973,-3.424463,0,5.5228353,4.5022068,0,14,14,1,0,13.066667,4.8884296,3.2256,8.7812853,3.1813405,2.0441761,1.8624172,4,0,1,0,2.4707601,-3.5825901,4.3918219,0,1,6,1,1,2,0,0,0,1.2047542,-1.2047542,0.34760311,0.21438482,31.616989,22.045069,22.508045,0,0,6.6995511,9.0455017,0,0,0,53.468395,0,33.931049,0,0.72296679,0.4874084,0.18922636,0.27703321,0.5125916,0.087806866,129.6385,87.399445,33.931049,49.676102,91.915154,15.745053,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,179.31461,0,0,0,179.31461,0,4,1,1,0,0,0.13333334,2.7967839,0,7.0856161,0,98.596107,6.37115,0,7.7595162,52.929554,0,47.637089,4.2930398,7.0856161,75.939697,58.694523,22.972897,2.7567475,52.929554,0,0,69.610001,0.56650949,4.9068904,2.6494255,7.535583,179.31461,203.20544,17.742489,0,0,0,107.34156,54.230553,17.742489,216.118,352,22,74
O=C(O)CCC(CCCC)C,4-methyloctanoic acid,,3.3199999,54947-74-9,29.446274,1,0,0,1,2,0,0,0,29,2,4,11,8,35.293472,1.2170163,0,0,9,0,0,18,0,0,2,0,0,3.1567991,-2.7209878,-0.33508942,0.3102327,2.6684239,-2.5914967,-0.26910928,0.3031399,2.8024809,-2.4723639,-0.16723569,0.42239803,2.9167171,20.635727,6,0.60000002,0,28,1,10,7,6,0.60000002,27,0,8.6902342,7.4683461,6.612884,6.6902347,5.1639023,4.3822379,3.9545071,4.009202,1,1,0.7416358,8,0,-0.80281532,-0.29709566,-0.001179367,2.4503405,-0.8726052,-0.19207093,0.012817198,2.5654342,-0.53407162,-0.16335696,0.093067616,2.6626618,2.2707436,4.9059834,2.0978782,2.9620953,3.0429709,-2.470444,0,0.95450509,4.5778265,-0.99037242,4.9877176,14,1.0557834,2.7680676,11,6.6942148,7.9012346,10.06763,6.0677109,7.1001606,5.5534062,2,1,1,0,2.964,-2.8868301,4.6474633,0,1,0,1,0,6,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,124.25941,15.808495,0,0,0,0,14.708499,29.408449,0,13.566921,0,0,13.566921,0,0.8445639,0.14916059,0.074580297,0.1554361,0.85083938,0.080855802,153.63483,27.133842,13.566921,28.275419,154.77641,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,181.91025,0,0,0,181.91025,0,4,0,0,0,0,0,2.6775,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,94.342026,66.652031,4.5558801,23.862217,0,29.796022,0,0,94.342026,7.7454643,66.652031,37.299999,0.64681429,4.321928,2.8257735,6.5502505,181.91025,188.90269,0,0,0,0,140.06792,14.708499,27.133842,158.241,192,9,42
O=Cc1cc(OC)c(OC)c(OC)c1,3 4 5-trimethoxybenzaldehyde,,2.52,86-81-7,28.809517,0,0,1,2,4,0,6,0,26,0,4,14,9,37.972603,1.4604846,0,0,10,0,0,12,0,0,4,0,0,2.6590011,-2.3156688,-0.4572511,0.22006476,2.2922311,-2.3000281,-0.34222326,0.31456015,2.4745009,-2.0353293,-0.16461611,0.47168773,2.5781858,19.824484,4,0.2857143,6,26,1,14,1,4,0.2857143,19,0,10.552042,8.3650436,6.7320509,7.4307213,6.7610803,4.0161953,1.9433757,2.7079082,0,0,0.82065821,7,0,-0.78677028,-0.41130286,-0.1071277,2.2318184,-0.89022559,-0.29447046,0.005621652,2.3878961,-0.4870806,-0.16787183,0.03269691,2.5046968,4.3771906,6.1489906,6.1489906,1.6510658,1.6510658,-2.0344954,0,4.5178895,5.1915421,0,14,14,1,0,12.071428,5.7777777,2.75,9.3661032,4.3870897,2.053688,2.9349954,4,0,1,0,1.27448,-1.54213,5.2292385,0,1,6,1,1,4,0,0,0,1.258175,-1.258175,0.18620832,0.25882518,33.825527,0,25.375559,106.97529,22.058474,0,0,0,0,0,0,0,13.566921,7.5112681,0.79391319,0.10070175,0.10070175,0.20608684,0.89929825,0.10538509,166.17638,21.07819,21.07819,43.136665,188.23485,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,209.31303,0,0,0,209.31303,0,4,1,1,0,0,0.85714287,1.5249,32.999664,0,20.14522,0,27.047791,106.1516,0,35.286369,0,15.730285,5.14855,23.862217,32.999664,0,18.915859,0,35.286369,0,126.29682,44.759998,0.59167278,4.8073549,2.540473,7.3430252,209.31303,224.33943,21.07819,0,0,0,166.17638,22.058474,21.07819,196.202,291,21,64
O=C(O)CCC(CCCCCCCC)C,4-methyldodecanoic acid,,4.9200001,19998-93-7,41.820618,0,0,1,2,2,0,0,0,41,2,4,15,12,47.342484,1.1546947,0,0,13,0,0,26,0,0,2,0,0,3.1296868,-2.7465003,-0.33508867,0.3102327,2.6866896,-2.6039059,-0.2690801,0.3031399,2.8366525,-2.4950538,-0.16723569,0.422398,2.9380531,29.381382,10,0.71428573,0,40,1,14,11,10,0.71428573,39,0,11.518661,10.296773,9.4413109,9.5186615,7.1639023,6.3822379,5.9545069,6.009202,1,1,0.71533078,12,0,-0.80330038,-0.29605666,-0.001181043,2.6156781,-0.87260616,-0.18879311,0.012817084,2.7466114,-0.53652984,-0.16206954,0.093062282,2.82902,2.2707343,5.1771793,2.3690617,4.9999394,5.0808258,-4.5566316,0,0.95450509,6.3953695,-0.99037391,4.9876499,14,1.0557761,2.7681596,15,10.515555,11.928994,14.07675,9.8207693,11.097,9.216301,2,1,1,0,4.7319999,-4.94771,6.5003638,0,1,0,1,0,10,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,187.49339,15.808495,0,0,0,0,14.708499,92.642426,0,13.566921,0,0,13.566921,0,0.88465804,0.11068521,0.055342607,0.11534198,0.88931477,0.059999369,216.8688,27.133842,13.566921,28.275419,218.01039,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,245.14423,0,0,0,245.14423,0,6,0,0,0,0,0,4.2378998,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,169.81564,66.652031,6.4026799,23.862217,0,29.796022,0,0,169.81564,7.7454643,66.652031,37.299999,0.54200274,4.8073549,3.3952301,7.4371443,245.14423,263.01257,0,0,0,0,203.3019,14.708499,27.133842,214.349,508,13,58
Clc1c(S)cccc1,2-Chlorothiophenol,,4.9000001,6320/3/2,18.973965,1,1,0,0,0,0,6,0,13,0,0,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,0,0,1,2.3570278,-2.1461985,-0.66399014,0.68538314,2.111026,-1.9310797,-0.45928854,0.90957844,2.3557856,-1.8066924,-0.43229109,0.94396943,2.4720285,8.1660347,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7849355,3.309401,3.9831276,3.8045304,3.0651174,1.8273503,2.6498299,0,0,0.92730987,4,0,-0.73977143,-0.40194222,0.06569124,1.8521608,-0.54191083,-0.22435436,0.30493847,2.0897861,-0.40190887,-0.1810731,0.33649802,2.1995962,0.88209903,1.914762,0.43396083,2.5289481,2.6102974,-2.6556399,0,3.5194981,3.7452366,-0.75457883,6.5122075,14,1.7458625,0.83747995,6.125,2.52,1.4876033,6.5781727,2.7369907,1.6315374,2.2505498,0,0,1,0,2.9849999,-3.13715,3.9380405,0,1,6,1,1,0,0,0,0,0.1315461,-0.1315461,0.48730978,0.6211375,67.418579,4.5197463,0,0,0,0,0,31.384512,29.581947,0,0,0,0,0,1,0.45872283,0,0,0.54127717,0,132.90479,60.966457,0,0,71.938324,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,132.90479,0,0,0,132.90479,0,3,1,1,0,0,0,2.6287,0,0,0,0,0,1.5507339,3.5006065,70.572739,46.107109,39.148643,3.8705001,0,0,1.5507339,3.5006065,0,70.572739,0,85.255753,38.799999,0.8112781,4,1.8352377,5.6729054,132.90479,150.52681,0,0,0,0,101.52027,31.384512,0,144.625,60,8,36
Clc1cc(Cl)cc(N2C(=O)C3(C)C(C)(C2=O)C3)c1,procimidone,,3.9200001,32809-16-8,37.278725,0,0,1,1,2,0,6,0,29,0,2,18,13,50.721985,1.7490339,0,0,13,2,0,11,0,1,2,0,0,1.8199551,-2.3466761,-0.52536315,0.53987116,2.9673879,-2.432687,-0.35809043,0.69298059,2.9495361,-2.1326416,-0.2229881,0.84493971,3.197612,16.761276,1,0.050000001,6,31,2,20,1,1,0.050000001,23,0,13.292529,11.470654,7.9391575,8.7151785,8.2933483,6.4021196,4.1891575,4.9839468,2,2,0.93577313,7,0,-0.7650876,-0.4288736,-0.013820792,2.5845735,-1.0142648,-0.30035871,0.11783614,2.6184726,-0.49646926,-0.14407374,0.3086915,2.8444149,3.9356861,3.8368952,3.8368952,3.6591864,3.6591864,-4.5326061,0,5.6559401,6.979003,0,14,14,1,0,13.005,3.7647059,1.4763552,11.619679,3.3400619,1.3030158,2.156136,3,0,1,0,2.7539999,-3.75282,6.9820209,0,1,13,1,3,1,0,0,0,0.95620006,-0.95620006,0.25390249,0.28399467,122.05088,15.739044,0,0,25.899061,0,0,0,59.163895,0,0,0,27.133842,0,0.78785712,0.34520927,0.10854113,0.21214288,0.6547907,0.10360175,196.95381,86.297737,27.133842,53.032902,163.68898,25.899061,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,249.98672,0,0,0,249.98672,0,4,0,3,0,0,0.5,3.2829001,3.1243138,10.517568,47.724434,0,0,0,7.0012131,52.929554,18.868406,147.70607,6.9786,47.724434,0,3.1243138,7.0012131,2.7567475,71.797958,10.517568,144.94931,37.380001,0.53921634,5.321928,2.7236338,8.0717545,249.98672,291.79507,27.133842,0,0,0,196.95381,25.899061,27.133842,284.142,542,31,108
S=C(NC)NC,N N-dimethylthiourea,,1.95,6972-05-0,15.714344,1,1,0,0,1,0,0,0,14,2,3,6,2,22.548082,1.6105772,0,0,3,0,0,8,0,2,0,0,1,2.8371687,-2.422471,-0.18617691,0.32335201,2.2570064,-2.6686504,-0.084264472,0.51907694,2.0950186,-2.0835371,0.041816801,0.6033172,2.6007569,11.205656,0,0,0,13,1,5,1,2,0.40000001,12,0,4.9915638,4.7247448,2.5,2.5773504,2.8080604,2.1123724,0,0,0,0,0.88308722,4,0,-0.85133564,-0.25009608,0.033247683,1.7568386,-1.1859457,-0.23961306,0.14170176,1.6818899,-0.48983192,-0.054299999,0.18576729,2.082232,3.9126458,4.5560265,1.960433,-0.095073253,-0.095073253,-0.51077694,0,1.2359118,2.8441889,0,14,14,1,0,6,3.2,3,5.6011467,2.9386189,2.7097919,2.7432725,2,2,1,0,-0.29100001,-0.82097,2.892143,0,1,0,1,0,0,0,0,0,0.38386217,-0.38386217,0.31857014,0.5,13.166624,0,99.183434,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.091865443,0,0,0.90813458,0,123.71521,11.365152,0,0,112.35006,0,0.5,1,0,0,0,0,1,0,0,0,1,0,123.71521,0,0,0,123.71521,0,2,1,0,0,0,0.83333331,-0.2899,36.0215,0.28452146,0,0,0,65.794373,0,0,0,45.192028,3.07184,0,0,36.0215,0,0,0,0.28452146,110.9864,56.150002,0.85240519,3.321928,1.8256052,4.7600174,123.71521,108.83749,31.384512,0,0,11.365152,67.79892,13.166624,42.749664,104.177,31,4,20
O=CC=CCCCCCC,2-Nonenal,,4.8699999,18829-56-6,27.310688,1,0,0,1,1,0,0,0,26,0,1,10,8,29.682108,1.1416196,0,0,9,0,0,16,0,0,1,0,0,2.6630898,-2.6605456,-0.42394125,0.41687286,2.592216,-2.4869425,-0.330356,0.4955149,2.7652845,-2.4076991,-0.26923782,0.52938735,2.8474491,18.449312,6,0.66666669,0,25,2,9,6,6,0.66666669,23,0,7.6568542,6.6758332,6.2675848,6.6568542,4.9142137,4.017724,3.7820218,4.2071066,0,0,0.68252403,9,0,-0.80074072,-0.3132214,0.005028301,2.2893717,-0.80509573,-0.22016326,0.086237244,2.4365792,-0.53152257,-0.15781076,0.10064895,2.5170281,1.6467718,2.6360991,2.6360991,3.7295523,3.7295523,-3.0854237,0,1.6113262,4.3160911,0,14,14,1,0,10,9,9.1428576,8.3017921,7.2997561,7.2750444,6.0601058,1,0,1,0,3.0580001,-3.02582,4.5081182,1,1,1,1,0,6,0,0,0,0.30590656,-0.30590656,0.76467764,0.92562366,124.25941,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.79722965,0.16719712,0.077219337,0.20277037,0.83280289,0.12555103,140.06792,29.375416,13.566921,35.625397,146.31789,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,5,1,0,0,0,1,2.7119,0,0,44.007435,0,0,0,0,35.286369,94.342026,33.326015,4.3962998,23.862217,0,0,0,0,129.6284,0,53.471233,17.07,0.68007702,4.1699252,2.9572949,6.2278051,175.69331,181.82216,13.566921,0,0,0,140.06792,22.058474,13.566921,140.226,165,7,34
O=C(NO)N,hydroxyurea,,2.05,127-07-1,8.2311716,1,1,0,0,2,0,0,0,9,3,5,5,0,16.529325,1.8365917,0,0,1,0,0,4,0,2,2,0,0,2.6693285,-2.1643813,-0.54191089,0.60059547,2.0842886,-2.5917985,-0.45178732,0.69749159,1.741908,-1.8590882,-0.39963815,0.66775149,2.3666582,4.010828,0,0,0,8,1,4,1,1,0.25,7,0,4.2844572,2.4328122,0.5,0.57735026,2.2700555,0.96640611,0,0,0,0,1.1652504,3,0,-0.81157011,-0.43210179,0.18463774,1.4810158,-1.3708168,-0.4350383,0.28063175,1.2969987,-0.48323238,-0.23954074,0.20527792,1.7125956,3.6983759,9.8111038,0,-2.0467644,-2.0545278,1.118066,0,1.3285506,1.6568265,-0.008639375,9.0597496,14,1.0509046,0.005172868,5,2.25,4,3.076416,1.169616,1.553664,0.71964508,4,4,1,0,-1.47,0.38029999,1.4876536,1,1,0,1,0,0,0,0,0,0.41066539,-0.41066539,1,0.58172679,0,0,0,0,0,0,17.440542,10.885262,34.708015,0,0,13.566921,0,0,0.59520674,0.7723189,0.17711215,0.40479326,0.22768113,0.22768113,45.593277,59.160194,13.566921,31.007463,17.440542,17.440542,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,76.600739,0,0,0,76.600739,0,2,0,0,0,0,0.60000002,-0.95609999,53.52227,4.8299561,25.604103,0,0,0,0,0,0,23.862217,1.53479,23.862217,0,46.229187,0,32.897186,0,4.8299561,0,75.349998,0.90438145,3,1.5219281,4.1971598,76.600739,61.809032,13.566921,0,0,28.627752,0,17.440542,59.160194,76.055,18,2,16
BrC(C(=O)OC)CC,DL-methyl-2-bromobutyrate,,3.9200001,69043-96-5,19.455137,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,3.3330352,-2.4778905,-0.16901793,0.052962475,2.5142379,-2.4832158,-0.025628211,0.31122887,2.5641847,-2.239826,0.064772278,0.33470929,2.7696633,14.002863,2,0.2857143,0,16,1,7,3,3,0.42857143,15,0,6.5689139,6.5649147,3.784457,3.8618073,3.718744,3.3544202,1.4040302,1.4486884,1,1,1.1439999,5,0,-0.76305813,-0.33815211,-0.10703752,2.0038459,-0.89105773,-0.20100488,0.037242543,2.059288,-0.51719457,-0.10979138,0.085941777,2.2583928,2.628552,3.5769479,3.5769479,1.6618742,1.6618742,-1.579945,0,0.95513266,3.3603613,0,14,14,1,0,8,3.9375,2.8125,9.6806507,4.9063511,3.5943894,5.9370837,2,0,1,0,1.895,-1.62122,3.5797367,1,1,0,1,0,2,0,0,0,0.63233376,-0.63233376,0.44632435,0.47127095,45.216946,0,2.2522078,35.658428,0,14.708499,0,0,43.624847,0,0,0,16.070677,0,0.80461586,0.37894318,0.10201557,0.19538413,0.62105685,0.09336856,126.75243,59.695526,16.070677,30.779177,97.836082,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,157.5316,0,0,0,157.5316,0,3,1,0,0,0,0.25,1.3329,0,7.7454643,39.142429,0,0,35.383869,0,0,18.868406,79.280106,3.5021999,34.862103,0,0,4.2803254,0,18.868406,7.7454643,114.66398,26.299999,0.75787848,3.8073549,2.1055162,5.6514521,157.5316,150.31207,13.566921,0,0,0,126.75243,17.212255,13.566921,181.02899,68,8,30
C(#C)c1ccccc1,phenylacetylene,,4.3499999,536-74-3,18.080757,1,1,0,0,0,0,6,0,14,0,0,8,8,13.793194,0.98522812,0,0,8,0,0,6,0,0,0,0,0,2.2032294,-2.1423192,-0.6305089,0.68008107,2.0885956,-1.9727452,-0.52689612,0.78224319,2.2582088,-1.812996,-0.47493026,0.84947187,2.4232876,6.5592418,0,0,6,14,0,8,0,1,0.125,7,1,5.8199911,4.4641018,4.4641018,5.8199911,3.9318516,2.4493587,2.4493587,3.9318516,0,0,0.6482805,5,0,-0.74756694,-0.37955385,0.074052028,1.8658806,-0.59411311,-0.2647891,0.15647712,2.0213838,-0.40210709,-0.20513365,0.18943492,2.1851516,0,2.2109737,2.2109737,2.2664778,2.2664778,-2.583482,0,4.3340154,3.3678632,0,14,14,1,0,6.125,3.1111112,1.8,3.5392025,1.6304168,0.86366951,0.72129685,0,0,1,0,2.3840001,-2.2770901,3.5061245,0,1,6,1,1,1,0,0,0,0.060389832,-0.060389832,0.70491868,0.84797299,81.251015,0,0,0,0,0,0,29.408449,15.808495,0,0,0,0,0,1,0.35753676,0,0,0.64246321,0,126.46796,45.216946,0,0,81.251015,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,0,1.667908,0,0,0,17.030573,34.673759,0,0,88.215919,0,0,3.4377,0,0,0,20.216148,0,88.215919,31.488184,0,0,0.8112781,4,2.0596514,5.6422834,126.46796,148.21979,0,0,0,0,126.46796,0,0,102.13599,64,7,34
O=[N+]([O-])c1cc(N)ccc1,3-Nitroaniline,,3.75,1999/9/2,18.364758,1,1,0,0,0,0,6,0,16,1,1,10,7,28.98045,1.8112781,0,0,6,0,0,6,0,2,2,0,0,2.3725212,-2.1949112,-0.57484269,0.64967978,2.221875,-2.3255274,-0.47700053,0.74556679,2.353308,-1.8926125,-0.44514549,0.78958863,2.4984198,7.155242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1504617,3.309401,3.9831276,4.6983771,2.6987975,1.8213673,2.6329932,0,0,0.89319623,5,0,-0.80999243,-0.41832906,0.075074352,2.0199699,-1.3342826,-0.23859893,0.15445146,2.1506884,-0.49127209,-0.19829884,0.17773741,2.2852345,3.8609855,4.7986317,1.8863235,1.1433005,1.1433005,-1.6356649,0,4.4952893,3.6746325,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.1775813,2.0540581,1.3116715,1.0635052,4,2,1,0,1.206,-1.89599,3.5626523,1,1,6,1,1,1,0,0,0,0.61678463,-0.61678463,0.46870127,0.41878036,31.616989,42.344574,0,0,0,6.6995511,0,0,0,17.742489,0,0,33.931049,0,0.69297081,0.39047623,0.25640336,0.30702919,0.60952377,0.050625827,91.704056,51.673538,33.931049,40.6306,80.661118,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.33466,0,0,0,132.33466,0,3,1,1,0,0,1,1.177,32.897186,7.0856161,0,50.935009,0,0,0,70.572739,0,5.513495,3.75088,7.0856161,0,50.935009,0,5.513495,103.46992,0,0,71.839996,0.72192812,4.321928,2.2245147,6.3255587,132.33466,147.8712,0,0,0,17.742489,80.661118,33.931049,17.742489,138.12599,117,11,46
OCCCCCCCCCCCC,1-dodecanol,,6.6399999,112-53-8,39.258617,0,0,1,2,1,0,0,0,39,1,2,13,12,40.899704,1.0487103,0,0,12,0,0,26,0,0,1,0,0,2.7581499,-2.7292335,-0.21552955,0.28424966,2.6604888,-2.5706079,-0.12400259,0.27622572,2.8297124,-2.4765255,-0.12171038,0.34986502,2.9141417,28.423382,10,0.83333331,0,38,0,12,12,10,0.83333331,38,0,9.7781744,9.2253885,8.7781744,8.7781744,6.4142137,6.0233345,5.7071066,5.7071066,0,0,0.67450678,12,0,-0.80469197,-0.22547394,-0.025159739,2.5469763,-0.87370706,-0.11725104,-0.02476134,2.6914134,-0.53462821,-0.11749867,0.04272496,2.7602379,1.3327049,2.7376249,1.6405703,4.9931741,4.9931741,-4.2598076,0,0,5.8025551,0,14,14,1,0,13,12,12,13,12,12,12,1,1,1,0,4.5289998,-4.5539598,5.9595623,0,1,0,1,0,10,0,0,0,0.22042599,-0.22042599,0.82614315,1,187.49339,0,0,22.058474,0,0,0,108.45092,0,0,0,13.566921,0,0,0.9391942,0.06080582,0.06080582,0.06080582,0.9391942,0,209.55186,13.566921,13.566921,13.566921,209.55186,0,0.5,1,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,6,0,0,0,0,1,3.8996,25.385227,0,0,20.926258,0,0,0,0,188.68405,33.326015,5.8929801,0,25.385227,0,0,0,188.68405,20.926258,33.326015,20.23,0.5894835,4.5849624,3.3578677,6.9973397,223.11879,237.40459,0,0,0,0,209.55186,0,13.566921,186.33899,364,10,46
BrC(C(=O)OCC)CCCC,Ethyl-2-bromohexanoate,,4.7199998,615-96-3,28.735895,1,0,0,1,1,0,0,0,26,0,1,11,8,37.608074,1.4464644,0,1,8,0,0,15,0,0,2,0,0,3.3907361,-2.6125178,-0.15724482,0.04689417,2.5973349,-2.5427773,-0.018586595,0.30980092,2.7097404,-2.3676853,0.066837795,0.33354884,2.8504202,20.562105,5,0.5,0,25,1,10,5,6,0.60000002,24,0,8.6902342,8.6862354,5.9057775,5.9831276,5.2187438,4.9419537,3.1111369,3.1557951,1,1,1.0101776,8,0,-0.79395586,-0.312518,-0.11310583,2.2634704,-0.89112276,-0.19130784,0.035403021,2.3510914,-0.53011847,-0.10545478,0.084300146,2.5027962,2.6441436,3.713378,3.713378,2.9498169,2.9498169,-2.5014448,0,0.95519751,4.723527,0,14,14,1,0,11,6.6942148,5.2892561,12.606469,7.782414,6.2270594,8.9189777,2,0,1,0,3.1199999,-2.9788699,4.9832811,1,1,0,1,0,5,0,0,0,0.63506818,-0.63506818,0.4442825,0.47354588,106.24239,0,2.2522078,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.84982622,0.29125866,0.078409955,0.15017375,0.70874137,0.071763799,174.17792,59.695526,16.070677,30.779177,145.26157,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,204.95709,0,0,0,204.95709,0,4,1,0,0,0,0.27272728,2.5032001,0,7.7454643,39.142429,20.926258,0,0,0,0,56.605217,112.60612,4.8873,34.862103,0,0,4.2803254,0,56.605217,28.671722,112.60612,26.299999,0.64681429,4.321928,2.7357671,6.5687103,204.95709,205.89449,13.566921,0,0,0,174.17792,17.212255,13.566921,223.11,182,11,42
S=C(NN)Nc1ccccc1,4-phenyl thiosemicarbazide,,4.5700002,5351-69-9,24.521137,1,0,0,1,2,0,6,0,20,3,5,11,6,33.502865,1.6751432,0,0,7,0,0,9,0,3,0,0,1,2.1631775,-2.3421044,-0.60195267,0.66128063,2.1816018,-2.6969786,-0.49650002,0.77456284,2.3288918,-1.9480249,-0.46245328,0.85193855,2.5779085,10.318863,1,0.090909094,6,20,1,11,1,3,0.27272728,13,0,8.1044483,6.6888466,3.8867514,4.6902347,5.3256984,3.5617311,1.9106836,2.8164966,0,0,0.85961294,7,0,-0.86036813,-0.37038857,0.11133701,2.0212409,-1.4448787,-0.31665155,0.21552937,2.1573405,-0.47207159,-0.20341876,0.25821176,2.369235,3.2526248,7.1573982,0.98729074,1.0588264,1.0588264,-1.7763839,0,4.5630159,4.7610726,0,14,14,1,0,9.090909,4.7928996,3.2653062,6.9122396,3.5328462,2.3404644,2.2199891,3,4,1,0,0.56400001,-2.54918,4.7556062,1,1,6,1,1,1,0,0,0,0.26827213,-0.26827213,0.46258292,0.62059778,79.042473,19.866175,31.384512,0,0,0,0,21.480953,9.4210396,0,5.6825762,0,0,0,1,0.21922979,0,0,0.78077024,0,166.87773,36.584568,0,0,130.29317,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,166.87773,0,0,0,166.87773,0,4,1,1,0,0,0.90909094,0.84670001,50.662895,18.295273,0,0,0,0,0,88.215919,0,47.948776,4.9986801,0,0,17.888229,0,53.542164,88.215919,0.28452146,45.192028,82.169998,0.68403846,4.4594316,2.5838199,6.5752826,166.87773,183.99443,31.384512,0,0,15.103616,85.742027,13.166624,67.969078,167.23599,168,11,48
ClCCCCl,1 3-Dichloropropane,,2.8699999,142-28-9,13.640758,1,1,0,0,0,0,0,0,11,0,0,5,5,15.789085,1.4353714,0,0,3,2,0,6,0,0,0,0,0,2.1906097,-2.4482381,-0.068993412,0.042979397,2.4519999,-2.4274552,0.123,0.48050451,2.5038092,-2.205646,0.1057,0.42105657,2.7042854,7.3992419,2,0.5,0,10,0,4,4,2,0.5,10,0,4.1213202,4.3891072,2.1213202,2.1213202,2.4142137,2.6035674,1,1,0,0,1.0547254,4,0,-0.74612635,-0.22730722,-0.1170206,1.7772483,-0.77749425,-0.037,0.24745019,1.8954571,-0.50550139,-0.054299999,0.23713875,2.0292668,0.71483165,1.4943248,1.4943248,1.8905017,1.8905017,-1.4548945,0,0,2.3422387,0,14,14,1,0,5,4,4,8.9139929,8.3510389,10.410944,14.888219,0,0,1,0,1.84,-1.32287,2.589654,1,1,0,1,0,2,0,0,0,0.2273414,-0.2273414,0.42302105,0.5,15.808495,36.239403,0,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.53199297,0,0,0.468007,0,111.21179,59.163895,0,0,52.047897,0,0.5,1,0,0,0,0,1,0,0,0,1,0,111.21179,0,0,0,111.21179,0,2,1,0,0,0,1,1.8541,0,0,0,38.366875,0,0,0,0,18.868406,78.297287,2.6057,0,0,0,0,0,18.868406,38.366875,78.297287,0,0.90438145,3,1.8464394,4.1464396,111.21179,101.39037,0,0,0,0,111.21179,0,0,112.987,20,2,14
Brc1ccc([N+](=O)[O-])cc1,4-Bromonitrobenzene,,4.4000001,586-78-7,18.981173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,1,6,0,0,4,0,1,2,0,0,2.3101141,-2.1045969,-0.5997299,0.66097981,2.1987441,-1.9932902,-0.42881444,0.85485387,2.3495715,-1.8451617,-0.39030418,0.93020564,2.4657679,6.918828,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,6.5370722,3.309401,3.9831276,4.6983771,3.392103,1.8213673,2.6329932,0,0,1.1648594,6,0,-0.7048105,-0.40079126,0.06793306,1.9530283,-0.80910611,-0.21807425,0.27589661,2.1187758,-0.49106017,-0.1631033,0.36886236,2.233885,3.1999164,2.5242538,2.5242538,2.6784272,2.6784272,-2.8088422,0,4.3720584,3.9261482,0,14,14,1,0,8.1000004,3.4082839,2.2857144,7.2431498,3.0060246,1.9932907,2.1773086,3,0,1,0,2.6389999,-3.2655001,4.0255718,1,1,6,1,1,1,0,0,0,0.56558901,-0.56558901,0.50932038,0.45668787,33.869198,35.645023,0,0,0,6.6995511,0,43.624847,0,0,0,0,33.931049,0,0.73576975,0.50436407,0.22066152,0.26423025,0.49563593,0.043568742,113.13907,77.555901,33.931049,40.6306,76.213768,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,153.76967,0,0,0,153.76967,0,3,1,1,0,0,1,2.3573,0,7.0856161,0,50.935009,0,3.0551045,0,70.572739,0,48.710842,4.0796399,7.0856161,0,53.990112,0,2.7567475,70.572739,0,45.954094,45.82,0.72192812,4.321928,2.3442218,6.3056221,153.76967,169.95613,0,0,0,0,119.83862,33.931049,0,202.007,120,11,46
O(c1ccc(N)cc1)c1ccc(N)cc1,4 4'-diaminodiphenyl ether,,4.75,101-80-4,32.123516,1,1,0,0,0,0,12,0,27,2,2,15,12,40.342861,1.4941801,0,0,12,0,0,12,0,2,1,0,0,1.6962402,-2.2647769,-0.65648079,0.70575386,2.1961024,-2.3275313,-0.5633384,0.80591482,2.4187655,-1.9220961,-0.49986199,0.85431087,2.5347412,13.714484,2,0.125,12,28,0,16,0,2,0.125,16,0,10.673362,8.1817513,6.6188021,7.9662552,7.2371836,4.6283331,3.6427345,5.2659864,0,0,0.7688688,10,0,-0.81320083,-0.41377339,0.084176421,2.2061574,-1.3347847,-0.28304738,0.16445385,2.4091251,-0.40920579,-0.21701427,0.19305076,2.517477,2.8975632,7.1369305,2.0354371,2.0319026,2.0319026,-2.6249604,0,6.9497809,6.0409241,0,14,14,1,0,11.484375,5.3650794,3.5,7.492074,3.3805919,2.1429183,1.6885097,3,4,1,0,2.1719999,-2.60935,5.9838185,1,1,12,1,2,2,0,0,0,0.50757742,-0.50757742,0.19690892,0.60440952,126.46796,30.316141,0,0,0,0,0,0,0,35.484978,0,0,0,2.503756,0.98714525,0.19504124,0.01285475,0.01285475,0.80495876,0,192.26907,37.988735,2.503756,2.503756,156.7841,0,0.5,1,0,0,0,0,1,0,0,0,1,0,194.77283,0,0,0,194.77283,0,5,0,2,0,0,1,2.6433001,76.794266,0,0,0,0,0,0,141.14548,0,16.000351,6.1782799,0,10.999887,0,10.486856,5.513495,206.93985,0,0,61.27,0.59002918,5,3.0174327,7.4664016,194.77283,244.70364,0,0,0,35.484978,156.7841,2.503756,35.484978,200.241,404,18,74
ClC(CCl)C,1 2-Dichloropropane,,3.1900001,78-87-5,13.640758,1,1,0,0,0,0,0,0,11,0,0,5,5,15.789085,1.4353714,0,0,3,2,0,6,0,0,0,0,0,2.5395389,-2.4414904,-0.057236217,0.037716091,2.4597168,-2.4605086,0.123,0.45133233,2.4856334,-2.1972826,0.1057,0.39689979,2.7156684,7.3992419,1,0.25,0,10,0,4,3,1,0.25,10,0,4.2844572,4.5522437,2.284457,2.284457,2.2700555,2.4420359,0.98559856,0.98559856,1,1,1.0547254,3,0,-0.74021262,-0.21662579,-0.12228391,1.7807499,-0.84775698,-0.037,0.23477161,1.891082,-0.50123203,-0.054299999,0.22165421,2.0384121,0.7044583,1.4006585,1.4006585,1.9196906,1.9196906,-1.4866133,0,0,2.3422387,0,14,14,1,0,5,2.25,4,8.9139929,4.6974592,10.410944,8.3746233,0,0,1,0,1.86,-1.44831,2.5569139,1,1,0,1,0,1,0,0,0,0.22603859,-0.22603859,0.4911733,0.50287843,29.408449,4.5197463,18.119701,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.53199297,0,0,0.468007,0,111.21179,59.163895,0,0,52.047897,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,111.21179,0,0,0,111.21179,0,2,1,0,0,0,0.40000001,1.8525,0,0,4.7258277,19.183437,0,0,0,0,0,111.62331,2.6034999,0,0,0,4.7258277,0,0,19.183437,111.62331,0,0.90438145,3,1.5219281,4.1971598,111.21179,101.39037,0,0,0,0,111.21179,0,0,112.987,18,2,16
OCCc1ccc(N(C)C)cc1,4-(dimethylamino)phenethyl alcohol,,4.27,50438-75-0,29.503895,1,1,0,0,1,0,6,0,27,1,2,12,10,36.559322,1.354049,0,0,10,0,0,15,0,1,1,0,0,2.2258236,-2.4866259,-0.54218137,0.51594454,2.4131427,-2.5395956,-0.48044264,0.5511114,2.4551108,-2.1905239,-0.33025041,0.72475553,2.7016394,18.378105,3,0.25,6,27,0,12,3,3,0.25,21,0,8.9746914,7.618042,6.7236147,7.3973413,5.736382,4.1091824,2.6749206,3.5412414,0,0,0.72412306,8,0,-0.84311944,-0.39488104,-0.028418299,2.2920141,-0.98072582,-0.29650894,0.026515625,2.3944442,-0.51501554,-0.17253797,0.14966495,2.5799966,2.4371839,4.3236303,3.1974473,1.8431994,1.8431994,-1.8860537,0,3.309545,4.9907675,0,14,14,1,0,10.083333,4.8888888,3.1141868,7.7505388,3.6583116,2.2813673,2.362824,2,1,1,0,1.387,-1.14478,5.0719309,0,1,6,1,1,3,0,0,0,0.49530736,-0.49530736,0.37706178,0.50346071,38.31654,83.607414,0,22.058474,0,0,0,33.825527,0,0,0,13.566921,0,0,0.92910814,0.24764195,0.070891857,0.070891857,0.75235802,0,177.80795,47.392448,13.566921,13.566921,143.98244,0,0.5,1,0,0,0,0,1,0,0,0,1,0,191.37488,0,0,0,191.37488,0,4,0,1,0,0,1,1.28737,28.509541,0,0,20.926258,3.185575,84.662781,0,70.572739,0,2.7567475,5.15588,0,25.385227,3.1243138,3.185575,2.7567475,89.441139,20.926258,65.794373,23.469999,0.65002245,4.5849624,2.7351544,6.8169379,191.37488,207.3073,0,0,0,0,177.80795,0,13.566921,165.23599,215,14,54
O=[N+]([O-])c1cc2n[nH]nc2cc1,5-nitrobenzotriazole,,4.0599999,2338/12/7,19.231173,1,1,0,0,2,0,9,0,16,1,3,12,7,30.490225,1.9056391,0,0,6,0,0,4,0,4,2,0,0,1.9520264,-2.0421891,-0.60265946,0.61689359,2.2182999,-1.9754986,-0.55122292,0.6904701,2.320796,-1.8111006,-0.43605596,0.76692259,2.4698753,6.2888279,1,0.07692308,10,17,1,13,0,1,0.07692308,6,0,8.552042,5.8901882,3.2320509,3.8533711,5.7708569,3.2212162,1.7380339,2.4663265,0,0,0.96669519,6,0,-0.80981326,-0.41832888,0.062237464,2.0832577,-0.94259614,-0.31654072,0.12964003,2.1718659,-0.4910627,-0.20242377,0.20075582,2.3490641,6.3718791,6.0576167,1.9402796,0.50482124,0.60069627,-1.9058164,0,5.8416939,4.179616,-0.061589237,8.182888,14,2.3509922,3.7414913,8.5917158,3.3950617,1.7013233,5.387301,2.0260282,0.97602904,0.90956867,6,1,1,0,1.448,-1.94689,3.938715,1,1,10,1,2,1,0,0,0,0.81265205,-0.81265205,0.35649541,0.31784466,15.808495,35.645023,13.399102,0,0,6.6995511,0,13.159503,0,18.842079,0,0,33.931049,0,0.70447206,0.47956306,0.24679855,0.29552794,0.52043694,0.048729394,96.854202,65.932632,33.931049,40.6306,71.55217,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,137.4848,0,0,0,137.4848,0,3,1,2,0,0,1,0.86610001,0,40.411633,16.540485,50.935009,0,0,0,57.217827,0,2.7567475,4.0543098,7.0856161,33.326015,67.475494,0,7.0450215,52.929554,0,0,87.389999,0.68129086,4.7004399,2.4308066,6.8576727,137.4848,165.60751,18.842079,0,0,13.159503,71.55217,33.931049,32.001583,164.12399,188,15,62
O=C(C)c1c(O)ccc(O)c1,2 5-dihydroxyacetophenone,,4.3600001,490-78-8,21.820345,1,1,0,0,3,0,6,0,19,2,5,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.5185201,-2.2361467,-0.72287107,0.75399435,2.2888322,-2.1862082,-0.64176255,0.77420336,2.4097171,-1.9622763,-0.53730696,0.92172843,2.5709949,9.7036562,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0347261,4.7320509,5.4307213,5.1090608,3.1393716,2.4880338,3.3770101,0,0,0.85025275,5,0,-0.76478285,-0.48111305,0.1215609,2.0939415,-0.77972078,-0.31318364,0.1520551,2.2454498,-0.46833566,-0.24240792,0.27701178,2.3753915,3.327323,6.5942841,2.7323976,1.1247169,1.0494127,-1.407035,0,4.3490124,4.0799985,-0.26828438,7.4357791,14,1.8182409,0.18621312,9.090909,3.5999999,2.2145329,6.5231295,2.4867532,1.4780163,1.474674,3,2,1,0,1.178,-0.97324997,4.0272126,0,1,6,1,1,1,0,0,0,0.67106628,-0.67106628,0.26159206,0.43401992,47.425484,31.616989,16.917038,8.458519,0,0,0,0,0,0,27.133842,0,13.566921,0,0.9065116,0.28046513,0.09348838,0.09348838,0.71953487,0,131.55188,40.700764,13.566921,13.566921,104.41803,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.11879,0,0,0,145.11879,0,3,1,1,0,0,0.72727275,1.3004,50.770454,5.6876111,0,0,27.047791,0,0,52.929554,0,43.81287,3.9776101,23.862217,50.770454,0,13.672431,0,52.929554,5.6876111,33.326015,57.529999,0.68403846,4.4594316,2.2397416,6.6242061,145.11879,169.46136,13.566921,0,0,0,95.959511,8.458519,40.700764,152.149,148,14,52
Brc1c(C=O)cc(Br)cc1,2 5-dibromobenzaldehyde,,4.4099998,74553-29-0,21.889172,0,0,1,1,1,0,6,0,14,0,1,10,8,23.651484,1.6893917,0,2,7,0,0,4,0,0,1,0,0,2.4306309,-2.1365502,-0.62544698,0.63899523,2.1556177,-2.0174475,-0.33665931,0.99368262,2.3407354,-1.8017842,-0.29006785,1.0771836,2.5097733,7.9108281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,8.1455717,3.809401,4.5604777,4.736382,4.2263722,2.0267091,2.8745749,0,0,1.2952127,5,0,-0.71954387,-0.38859037,0.04708904,1.9210422,-0.77279234,-0.17633954,0.40934482,2.1264882,-0.39042395,-0.13631341,0.51847899,2.2827435,2.2029159,2.3617263,2.3617263,3.5657229,3.5657229,-3.4750695,0,4.2089806,4.4466023,0,14,14,1,0,8.1000004,3.4082839,1.9911112,9.4150238,4.0321708,2.3895822,3.7962985,1,0,1,0,3.464,-3.57177,4.752027,0,1,6,1,1,1,0,0,0,0.38101915,-0.38101915,0.61587262,0.74307978,54.138439,0,0,0,22.058474,0,0,87.249695,0,0,0,0,13.566921,0,0.798742,0.56954187,0.076643407,0.20125803,0.43045813,0.12461462,141.38814,100.81662,13.566921,35.625397,76.196915,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,177.01353,0,0,0,177.01353,0,3,1,1,0,0,0.80000001,3.0241001,0,0,20.14522,0,27.047791,6.110209,0,52.929554,0,91.908188,4.72295,23.862217,0,6.110209,3.185575,0,52.929554,0,112.05341,17.07,0.72192812,4.321928,2.1862772,6.3334241,177.01353,200.64966,13.566921,0,0,0,141.38814,22.058474,13.566921,263.91599,115,12,46
O=C(O)C=Cc1ccccc1,trans-cinnamic acid,,3.3499999,140-10-3,22.778343,1,1,0,0,2,0,6,0,19,2,4,11,8,26.181297,1.3779631,0,0,9,0,0,8,0,0,2,0,0,2.0822308,-2.1982403,-0.64857769,0.69802099,2.1555319,-2.0775023,-0.53807992,0.80591482,2.3225603,-1.8582009,-0.49986199,0.85431087,2.4966416,9.7036562,2,0.18181819,6,19,2,11,0,2,0.18181819,11,0,8.1044483,5.896914,5.0414519,6.1044478,5.2876935,3.2490981,2.8213673,4.1329932,0,0,0.77440882,7,0,-0.7552371,-0.40285686,0.079686232,2.0226946,-0.87125212,-0.27273348,0.16445385,2.1697481,-0.40643537,-0.21605732,0.19305076,2.336324,2.3155468,5.3544407,2.5765619,1.7632045,1.945792,-2.1380346,0,5.1446166,4.2912827,-0.99274641,4.8637128,14,1.0438963,2.9368641,9.090909,4.7928996,3.7869823,5.9872522,3.0066905,2.2728965,1.6365285,2,1,1,0,2.227,-1.8601,4.3442001,0,1,7,1,1,2,0,0,0,0.40089414,-0.40089414,0.80923033,0.640091,97.059509,15.808495,0,0,0,0,14.708499,15.808495,0,13.566921,0,0,13.566921,0,0.81723642,0.17538479,0.087692395,0.18276361,0.82461518,0.095071211,126.43492,27.133842,13.566921,28.275419,127.5765,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,154.71034,0,0,0,154.71034,0,4,0,1,0,0,0.54545456,1.7844,0,7.7454643,23.862217,25.385227,3.185575,0,0,105.85911,17.643185,0,4.3111801,23.862217,0,25.385227,3.185575,0,105.85911,25.388649,0,37.299999,0.68403846,4.4594316,2.6487896,6.559793,154.71034,180.90831,0,0,0,0,112.868,14.708499,27.133842,148.161,174,10,48
Fc1c(F)cc(F)c(F)n1,2 3 5 6-tetrafluoropyridine,,2.5799999,2875-18-5,12.794793,1,1,0,0,1,0,6,0,11,0,1,10,9,18.444107,1.6767371,0,0,5,0,4,1,0,1,0,0,0,2.5164964,-1.9800334,-0.70226282,0.59239495,2.1515176,-2.0133879,-0.38987806,0.91874951,2.1380408,-1.7790741,-0.46442661,0.80969787,2.3407025,7.2252069,0,0,6,11,0,10,1,0,0,5,0,7.7236147,4.5364218,2.5773504,3.0165079,4.6090608,2.2804928,1.0773503,1.4831632,0,0,1.1595014,5,0,-0.62201178,-0.44467998,-0.015327626,1.8235804,-0.78150761,-0.21432567,0.37210819,1.8427659,-0.41226381,-0.20350264,0.1822564,2.0169013,2.7222099,1.1787789,1.1787789,2.4483712,2.4483712,-2.3715513,0,3.6262903,2.7419307,0,14,14,1,0,8.1000004,2.9387755,1.75,5.6457505,1.9549221,1.1199486,1.1037003,1,0,1,0,2.1289999,-1.92918,2.6004741,0,1,6,1,1,0,0,0,0,0.94729412,-0.94729412,0.26589608,0.21117312,0,15.808495,0,18.041691,0,27.023714,0,0,0,0,29.499847,23.817272,0,0,0.5547725,0.46691167,0.20857395,0.44522753,0.53308833,0.23665358,63.350033,53.31712,23.817272,50.840984,60.873898,27.023714,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,114.19102,0,0,0,114.19102,0,3,0,1,0,0,0.5,1.638,0,16.78553,35.626419,0,0,0,0,17.643185,0,59.840454,2.4068999,0,76.625984,35.626419,0,0,17.643185,0,0,12.89,0.72192812,4.321928,2.1110144,6.3436699,114.19102,129.41252,5.6825762,0,0,0,108.50844,0,5.6825762,151.062,111,13,48
Clc1cc(Cl)cc(Cl)c1,1 3 5-trichlorobenzene,,4.1100001,108-70-3,19.10038,0,0,1,1,0,0,6,0,12,0,0,9,9,18,1.5,0,0,6,3,0,3,0,0,0,0,0,2.4033213,-2.1021335,-0.67784965,0.67079526,2.1140025,-1.8788584,-0.33550924,1.007872,2.3613362,-1.7679262,-0.32925081,1.0203836,2.4592502,4.5396209,0,0,6,12,0,9,1,0,0,6,0,6.8533711,6.6337309,3.2320509,3.8533711,4.1815405,3.4328909,1.7320508,2.4494898,0,0,1.0627798,4,0,-0.7016831,-0.41101086,0.036217205,1.8312359,-0.50437105,-0.12002235,0.43085444,2.0986927,-0.37775189,-0.085293293,0.41463634,2.1793499,0.79007983,0.7430861,0.7430861,3.9095991,3.9095991,-3.5366461,0,3.7239547,3.9307165,0,14,14,1,0,7.1111112,2.7222223,2,8.7292194,3.4334121,2.588048,3.3301117,0,0,1,0,3.793,-3.58775,4.08815,0,1,6,1,1,0,0,0,0,0.24656878,-0.24656878,0.24071081,0.33333334,47.425484,13.559239,0,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.59270358,0,0,0.40729642,0,149.73056,88.745842,0,0,60.984722,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,149.73056,0,0,0,149.73056,0,3,0,1,0,0,1,3.6468,0,0,0,0,0,0,10.50182,52.929554,0,117.44593,4.1472001,0,0,0,10.50182,0,52.929554,0,117.44593,0,0.7642045,4.1699252,1.9591479,6.0257225,149.73056,167.88519,0,0,0,0,149.73056,0,0,181.44899,84,9,42
O=CCCCCCCCCCCC,Dodecylaldehydea,,5.1700001,112-54-9,37.925034,0,0,1,2,1,0,0,0,37,0,1,13,11,39.691124,1.072733,0,0,12,0,0,24,0,0,1,0,0,2.7600317,-2.7235613,-0.15713541,0.033870693,2.6560533,-2.5526531,-0.062084936,0.123,2.8271847,-2.4705672,0.036070101,0.1057,2.9103417,27.194967,10,0.83333331,0,36,1,12,11,10,0.83333331,35,0,9.7781744,9.0566664,8.6484184,8.7781744,6.4142137,5.8510575,5.615355,5.7071066,0,0,0.67450678,12,0,-0.80277187,-0.22212419,-0.1261293,2.522999,-0.80805117,-0.18335168,-0.037,2.6698148,-0.53421038,-0.099730149,-0.054299999,2.7384501,1.618288,2.8058145,2.8058145,5.0697551,5.0697551,-4.4935422,0,0.68982548,5.725348,0,14,14,1,0,13,12,12,12.072938,11.07052,11.00853,10.281054,1,0,1,0,4.6240001,-4.4692001,5.9253793,0,1,0,1,0,10,0,0,0,0.28829727,-0.28829727,0.71934009,1,171.68491,15.808495,0,0,22.058474,0,0,92.642426,0,0,0,0,13.566921,0,0.84032995,0.06080582,0.06080582,0.15967008,0.9391942,0.098864265,187.49339,13.566921,13.566921,35.625397,209.55186,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,6,1,0,0,0,1,4.1062002,0,0,44.007435,0,0,0,0,0,188.68405,33.326015,5.7908001,23.862217,0,0,0,0,188.68405,0,53.471233,17.07,0.5894835,4.5849624,3.3578677,6.9973397,223.11879,237.40459,13.566921,0,0,0,187.49339,22.058474,13.566921,184.323,364,10,46
O=C(CC)c1ccc(O)cc1,4-hydroxy propiophenone,,4.3200002,70-70-2,24.111931,1,1,0,0,2,0,6,0,21,1,3,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.3070953,-2.3789723,-0.65650153,0.66837925,2.4034157,-2.3147361,-0.55477571,0.72415119,2.4857781,-2.1418536,-0.47515064,0.84549022,2.6599324,11.89007,2,0.18181819,6,21,1,11,2,2,0.18181819,14,0,8.2675848,6.3719697,5.5165076,6.2675848,5.236382,3.5597584,3.1320274,4.0816817,0,0,0.77440882,7,0,-0.76548928,-0.42072833,0.088086426,2.1427119,-0.77823889,-0.29229549,0.16166297,2.2666073,-0.50914603,-0.2259299,0.22195713,2.4205208,2.5117736,4.9985547,3.0448477,1.8003955,1.7353981,-1.9033437,0,4.170486,4.3303161,-0.16604906,7.7009039,14,1.5676315,0.10825201,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,2,1,1,0,1.926,-1.53697,4.3780613,0,1,6,1,1,2,0,0,0,0.48129323,-0.48129323,0.35952824,0.60532504,94.850967,15.808495,8.458519,8.458519,0,0,0,0,0,0,13.566921,0,13.566921,0,0.91230762,0.17538479,0.087692395,0.087692395,0.82461518,0,141.14342,27.133842,13.566921,13.566921,127.5765,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,154.71034,0,0,0,154.71034,0,4,1,1,0,0,0.63636363,1.9849,25.385227,5.6876111,0,0,27.047791,0,0,70.572739,18.868406,38.569443,4.27283,23.862217,25.385227,0,8.4290028,0,89.441139,5.6876111,33.326015,37.299999,0.68403846,4.4594316,2.5117786,6.5841622,154.71034,180.90831,13.566921,0,0,0,119.11798,8.458519,27.133842,150.177,160,13,50
o1cccc1,furan,,2.6800001,110-00-9,10.509172,1,1,0,0,0,0,5,0,9,0,0,5,2,12.529325,1.3921472,0,0,4,0,0,4,0,0,1,0,0,2.2340245,-1.8375767,-0.64199477,0.7544533,2.0394692,-1.7089005,-0.5327419,0.85835785,2.1959798,-1.5795152,-0.49782312,0.90091789,2.3197765,6.2888279,0,0,5,9,0,5,0,0,0,4,0,3.5355339,2.7176495,2.309401,2.8284271,2.5,1.4714046,1,1.5,0,0,0.75547987,2,0,-0.85168517,-0.37774134,0.14895241,1.6380341,-0.54883218,-0.26199931,0.23836119,1.7950066,-0.43700972,-0.21572703,0.26829016,1.9046676,0.37244153,1.4616541,1.4616541,1.2035543,1.2035543,-0.96633768,0,2.2696626,1.9627273,0,14,14,1,0,3.2,1.4400001,0.63999999,2.1701837,0.85613567,0.30490369,0.37159434,1,0,1,0,0.74199998,-0.98352998,2.0753572,0,1,5,1,1,0,0,0,0,0.44732565,-0.44732565,0.40185899,1,31.616989,0,0,44.116947,0,0,0,0,0,0,0,0,0,2.503756,0.96799809,0.032001916,0.032001916,0.032001916,0.96799809,0,75.73394,2.503756,2.503756,2.503756,75.73394,0,0,0,0,0,0,0,1,0,0,0,1,0,78.237694,0,0,0,78.237694,0,2,0,1,0,0,1,1.2796,0,0,0,0,0,9.5073462,0,75.099228,0,0,1.8708,9.5073462,0,0,0,0,75.099228,0,0,13.14,0.9709506,3.321928,1,4.2402239,78.237694,84.771286,0,0,0,0,31.616989,46.620705,0,68.074997,15,0,20
OCc1ccc(C)cc1,p-methylbenzyl alcohol,,3.9300001,589-18-4,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.2327912,-2.3369827,-0.6483838,0.69819349,2.287869,-2.1952851,-0.53807992,0.61473918,2.4387217,-2.0491767,-0.49986199,0.85431087,2.5824311,10.93207,1,0.11111111,6,19,0,9,2,1,0.11111111,13,0,6.6902347,5.4637213,5.0165076,5.6902347,4.3256984,2.9911485,2.6749206,3.6185918,0,0,0.72174352,6,0,-0.78923088,-0.38871107,0.079768158,2.0976162,-0.77981949,-0.26386139,0.001866398,2.2461476,-0.49534184,-0.21605732,0.19305076,2.3838594,1.3078362,3.2730279,2.0675907,1.9779683,1.9779683,-1.6822156,0,3.0649529,3.7172234,0,14,14,1,0,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,1,1,1,0,1.682,-1.62982,3.8258226,0,1,6,1,1,1,0,0,0,0.25017327,-0.25017327,0.8337996,0.86009222,31.616989,0,0,0,22.058474,0,0,65.44252,0,0,0,13.566921,0,0,0.73150378,0.59546667,0.10224917,0.26849622,0.40453333,0.16624705,97.059509,79.009438,13.566921,35.625397,53.675465,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0.11111111,1.75372,25.385227,0,0,0,6.37115,0,0,70.572739,0,54.252274,3.73068,0,25.385227,0,6.37115,0,91.498993,0,33.326015,20.23,0.7642045,4.1699252,2.2501361,5.9860415,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,90,9,40
Cc1cc2c(nccc2)cc1,6-methylquinoline,,4.71,91-62-3,24.701138,1,1,0,0,1,0,10,0,20,0,1,11,10,24.689957,1.2344978,0,0,10,0,0,9,0,1,0,0,0,1.97184,-2.2761621,-0.58046371,0.63007063,2.2283943,-2.1160328,-0.48832133,0.72900069,2.3978314,-1.9780923,-0.42152208,0.79108524,2.5501626,11.158863,0,0,11,21,0,12,1,0,0,10,0,7.6817985,6.4113154,5.9641018,6.9746914,5.3601732,3.6751814,3.1933756,4.4519253,0,0,0.70705819,6,0,-0.75836933,-0.37581721,0.061634913,2.1705599,-0.70634043,-0.2671797,0.144958,2.3394353,-0.47893885,-0.19134955,0.18179381,2.4918795,2.0900395,2.5997858,2.5997858,2.6331778,2.6569819,-2.7271185,0,5.2783813,4.5655355,0.054518212,14,8.2391119,1.2356657,0.033421382,7.6388888,3.1640625,1.6,5.0309548,1.9848856,0.96029872,0.90780634,1,0,1,0,2.6138999,-2.44734,4.6495109,0,1,11,1,2,0,0,0,0,0.27106163,-0.27106163,0.36459041,0.89956701,79.042473,26.999058,0,0,0,0,0,33.825527,0,0,0,5.6825762,0,0,0.96095783,0.27144077,0.039042186,0.039042186,0.72855926,0,139.86707,39.508106,5.6825762,5.6825762,106.04153,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.54964,0,0,0,145.54964,0,3,0,2,0,0,0.18181819,2.54322,0,16.78553,0,0,3.185575,0,0,110.14738,0,33.326015,4.6479998,0,16.78553,0,3.185575,4.7171016,105.43027,0,33.326015,12.89,0.71860999,4.5849624,2.2845867,6.6107807,145.54964,189.68312,5.6825762,0,0,0,139.86707,0,5.6825762,143.189,144,14,56
FC(F)(F)c1ccc(C#N)cc1,1' 1' 1'-trifluoro-p-tolunitrile,,4.3600001,455-18-5,19.518171,1,1,0,0,1,0,6,0,16,0,1,12,10,27.245113,1.7028196,0,0,8,0,3,4,0,1,0,0,0,2.3898108,-2.1872163,-0.64430058,0.70180488,2.349211,-2.0586212,-0.53807992,0.78786826,2.4580939,-1.9743227,-0.47009596,0.85431087,2.5308034,8.6418276,0,0,6,16,0,12,2,2,0.16666667,9,1,9.1902342,5.8905082,4.309401,5.1902347,5.5370235,3.1119206,2.3213673,3.3299165,0,0,0.94747138,7,0,-0.71568561,-0.38344091,0.081728071,2.0403152,-0.57997322,-0.26386139,0.26019999,2.1813247,-0.46420673,-0.21605732,0.19305076,2.2913454,2.6966145,2.6503692,2.6503692,2.7159154,2.7159154,-2.7396343,0,4.3343453,3.8203332,0,14,14,1,0,10.083333,3.8062284,2.7777777,6.7093883,2.426755,1.7119263,1.3568368,1,0,1,0,2.5007601,-2.7923601,3.8627112,0,1,6,1,1,1,0,0,0,0.68840402,-0.68840402,0.60804188,0.27720737,63.233978,4.4170794,20.299505,0,0,0,9.0455017,0,0,0,53.468395,0,0,0,0.93988281,0.35535565,0,0.0601172,0.64464438,0.0601172,141.41896,53.468395,0,9.0455017,96.996063,9.0455017,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.46446,0,0,0,150.46446,0,4,0,1,0,0,0.16666667,2.8885839,0,0,0,47.661102,6.37115,0,7.7595162,70.572739,0,44.880341,3.6276,0,75.939697,7.7595162,22.972897,0,70.572739,0,0,23.790001,0.65002245,4.5849624,2.5793397,6.8382902,150.46446,176.35255,17.742489,0,0,0,112.42247,20.299505,17.742489,171.121,201,15,58
S=C1Nc2c(N1)cccc2,2-mercaptobenzimidazole,,3.29,583-39-1,21.420757,1,1,0,0,1,0,6,0,16,2,3,10,6,26.838741,1.6774213,0,0,7,0,0,6,0,2,0,0,1,2.0153861,-2.1795263,-0.53371787,0.59088302,2.2871976,-2.3041508,-0.4306097,0.81637841,2.4332056,-1.8267804,-0.4019987,0.9311232,2.7034359,9.0192423,0,0,6,17,1,11,0,0,0,10,0,6.9746914,6.0341458,3.809401,4.5604777,4.8601732,3.4397228,1.8273503,2.6498299,0,0,0.86342943,5,0,-0.82668132,-0.35606411,0.11645818,2.0641053,-1.0458694,-0.33512756,0.29666492,2.2325466,-0.39677206,-0.18226154,0.40105149,2.4323716,1.8014656,5.132771,0.74877179,1.5738741,1.5738741,-2.2074153,0,4.7732239,4.2875361,0,14,14,1,0,6.6942148,2.5599999,1.2409972,4.9343057,1.81476,0.8518033,0.89545804,2,2,1,0,1.209,-2.82319,4.25598,0,1,10,1,2,0,0,0,0,0.33335719,-0.33335719,0.36898479,0.5,76.400604,13.399102,31.384512,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.085742787,0,0,0.91425723,0,132.54936,11.365152,0,0,121.18422,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.54936,0,0,0,132.54936,0,3,0,2,0,0,0.2,1.8089,0,36.306023,0,0,0,0,0,70.572739,0,50.705524,4.6286402,0,0,0,0,41.534996,70.572739,0.28452146,45.192028,56.150002,0.76016748,4.4594316,2.1091723,6.3333778,132.54936,166.95863,31.384512,0,0,11.365152,76.63308,13.166624,42.749664,150.205,108,11,52
[SH0](=O)(C)C,dimethylsulfoxide,,-0.23,67-68-5,11.222758,1,1,0,0,1,0,0,0,10,0,1,4,2,15.709506,1.5709506,0,0,2,0,0,6,0,0,1,0,1,2.3237901,-2.3309755,0.080356285,0.080356285,2.3664989,-2.4176769,0.123,0.123,2.2625725,-2.0168529,0.1057,0.1057,2.6982155,10.937242,0,0,0,9,0,3,2,0,0,9,0,3.5773504,3.6329932,2,2,1.7320508,2.9494898,0,0,0,0,0.95119244,2,0,-0.88105184,-0.095451437,-0.079643711,1.671315,-0.83276701,-0.037,-0.037,1.6084609,-0.45229715,-0.054299999,-0.054299999,1.9657699,2.8682103,4.4808836,4.4808836,-0.64900976,-0.64900976,0.009459103,0.86201519,0,1.9099225,0,14,14,1,0,4,1.3333334,0,6.125,2.4305553,0,3.7217879,1,0,1,0,-1.143,0.14881,1.9507171,0,1,0,1,0,0,0,0,0,0.62142557,-0.62142557,0.5,0.99184686,0,0,0,0,0,0,62.769024,13.136708,0,0,0,0,0,16.008261,0.14292392,0.31708959,0.17416567,0.85707605,0.68291038,0.68291038,13.136708,29.14497,16.008261,78.777283,62.769024,62.769024,0.5,1,0,0,0,0,1,0,0,0,1,0,91.913994,0,0,0,91.913994,0,1,0,0,0,0,0,-0.0053,0,24.085844,19.549404,0,0,63.382347,0,0,0,0,1.99904,24.085844,0,0,0,0,0,0,82.931755,36.279999,0.95443398,2.5849626,1,3.5032582,91.913994,75.785927,16.008261,0,0,0,62.769024,13.136708,16.008261,78.135002,9,0,12
O=C(OC)c1c(C(=O)OC)cccc1,dimethylphthalate,,4.0300002,131-11-3,27.475929,1,1,0,0,2,0,6,0,24,0,2,14,8,35.600536,1.4833558,0,0,10,0,0,10,0,0,4,0,0,2.6121175,-2.2419326,-0.40112773,0.38869256,2.2879157,-2.2946136,-0.28643417,0.4932209,2.2945771,-1.9773448,-0.21526748,0.57856089,2.5657589,16.680071,2,0.14285715,6,24,2,14,1,4,0.2857143,16,0,10.552042,7.9423943,6.309401,7.1378284,6.7019072,3.9603434,2.3273504,3.3164966,0,0,0.83396989,7,0,-0.74929386,-0.41801274,-0.038849365,2.1780341,-0.834894,-0.22916025,0.062182896,2.215358,-0.4824709,-0.15738463,0.11048198,2.4503572,4.7044406,5.9282641,5.9282641,1.9877945,1.9877945,-2.4221616,0,5.3682265,5.1358867,0,14,14,1,0,12.071428,5.7777777,2.994329,8.6939182,4.0449219,2.051013,2.5118728,4,0,1,0,1.786,-2.14834,5.1368742,0,1,6,1,1,2,0,0,0,1.108934,-1.108934,0.26690894,0.26629955,63.233978,4.4170794,0,71.316856,0,29.416998,0,0,0,0,0,0,32.141354,0,0.69301599,0.16028501,0.16028501,0.30698398,0.839715,0.14669898,138.96791,32.141354,32.141354,61.558353,168.38492,29.416998,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,200.52628,0,0,0,200.52628,0,4,0,1,0,0,0.71428573,1.2598,0,15.490929,21.999775,0,54.095581,70.767738,0,70.572739,0,0,4.9120998,69.724205,0,0,6.37115,0,70.572739,15.490929,70.767738,52.599998,0.59167278,4.8073549,2.5663488,7.3390021,200.52628,220.75856,27.133842,0,0,0,138.96791,34.424511,27.133842,194.18599,295,20,64
S(=O)(=O)(CCO)c1cc([N+](=O)[O-])ccc1,2-(3-nitrophenylsulfonyl)ethanol,,3.5599999,41687-30-3,28.091137,1,0,0,1,3,0,6,0,24,1,4,15,9,45.900135,1.9125056,0,0,8,0,0,9,0,1,5,0,1,2.5665541,-2.4916351,-0.60322917,0.69333881,2.5676732,-2.6068711,-0.58966416,0.63399595,2.4678531,-2.2042859,-0.49163705,0.80856472,2.8615878,17.570864,4,0.26666668,6,24,1,15,4,4,0.26666668,17,0,11.474691,8.4757795,4.7236147,5.3973413,6.9703622,5.7047482,2.3213673,3.1329932,0,0,1.0041243,8,0,-0.88452154,-0.44760245,0.097480394,2.323118,-0.90847832,-0.43788216,0.065523192,2.3337409,-0.50649166,-0.19987448,0.20084122,2.5709071,7.1918306,9.1753798,7.7747216,0.8556897,0.8556897,-2.0049915,1.3507446,4.2503476,5.4101,0,14,14,1,0,13.066667,5.3650794,3.5,11.441648,4.6500626,3.0082793,3.5469587,6,1,1,0,0.382,-2.11326,5.2971292,1,1,6,1,1,4,0,0,0,1.7561266,-1.7561266,0.24739565,0.26850423,15.808495,19.836529,15.808495,15.808495,0,10.884152,39.843029,0,6.5127993,0,0,13.566921,33.931049,32.016521,0.36161202,0.42166832,0.38974541,0.63838798,0.57833165,0.24864256,73.774811,86.02729,79.514496,130.24167,117.9892,50.727184,0.5,1,0,0,0,0,1,0,0,0,1,0,204.01648,0,0,0,204.01648,0,4,1,1,0,0,1,0.3608,25.385227,55.257305,6.8792672,89.094833,0,1.5507339,0,70.572739,0,2.7567475,5.2234998,55.257305,25.385227,52.485741,0,2.7567475,70.572739,38.159824,6.8792672,100.19,0.56650949,4.9068904,2.7650876,7.520915,204.01648,221.24352,32.016521,0,0,0,117.9892,40.443848,45.583443,231.228,366,21,72
c12c(cccc1)cccc2,naphthalene,,4.6999998,91-20-3,22.934343,1,1,0,0,0,0,10,0,18,0,0,10,10,17.839369,0.99107605,0,0,10,0,0,8,0,0,0,0,0,1.973451,-2.2102127,-0.62344694,0.67490977,2.1464629,-1.9932275,-0.51233274,0.78393066,2.3681228,-1.8540707,-0.47606608,0.8313455,2.5125337,8.745656,0,0,11,19,0,11,0,0,0,8,0,6.8115549,5.6188021,5.6188021,6.8115549,4.9663267,3.4047005,3.4047005,4.9663267,0,0,0.67751443,5,0,-0.75145823,-0.38043374,0.081343263,2.1205337,-0.54482317,-0.25029066,0.16647808,2.3278518,-0.40280271,-0.20207374,0.19503319,2.4613335,0,1.9626491,1.9626491,2.9311595,2.9311595,-3.6851635,0,5.2825246,4.2341609,0,14,14,1,0,6.6942148,2.9387755,1.3827161,4.263,1.7635357,0.7897315,0.75179529,0,0,1,0,3.128,-3.2627599,4.3421812,0,1,11,1,2,0,0,0,0,0,0,0,0,130.88504,0,0,0,0,0,0,130.88504,0,0,0,0,0,0,1,0,0,0,1,0,130.88504,0,0,0,130.88504,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.88504,0,0,0,130.88504,0,3,0,2,0,0,1,2.8397999,0,0,0,0,0,0,0,146.2914,0,0,4.3948002,0,0,0,0,5.1459289,141.14548,0,0,0,0.76016748,4.4594316,2.1166077,6.3344417,130.88504,177.28036,0,0,0,0,130.88504,0,0,128.174,109,12,50
ClCc1ccccc1,benzyl chloride,,4.75,100-44-7,19.167551,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,0,7,1,0,7,0,0,0,0,0,2.1889248,-2.2593451,-0.56282878,0.62086058,2.2336905,-2.0652173,-0.4577623,0.72592562,2.4434574,-1.9526559,-0.42736298,0.76544625,2.5455,8.0724487,1,0.125,6,15,0,8,2,1,0.125,9,0,5.8199911,5.2277517,4.0938582,4.8199911,3.9318516,3.0660207,2.2642369,3.2247448,0,0,0.80437899,5,0,-0.755063,-0.35734224,0.065738261,1.957469,-0.55915993,-0.23532219,0.21210356,2.1525915,-0.44027984,-0.19206803,0.21633457,2.2665823,0.35068557,1.8192109,1.8192109,2.5670011,2.5670011,-2.2419641,0,3.0649533,3.4873664,0,14,14,1,0,6.125,3.1111112,1.8,5.345221,2.6551583,1.5063654,1.7740511,0,0,1,0,2.632,-2.1237199,3.698925,1,1,6,1,1,1,0,0,0,0.12111761,-0.12111761,1,0.89607978,0,0,18.119701,0,0,0,0,81.251015,0,29.581947,0,0,0,0,1,0.85948563,0,0,0.14051436,0,128.95267,110.83296,0,0,18.119701,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.95267,0,0,0,128.95267,0,3,1,1,0,0,1,2.6918001,0,0,0,0,3.185575,0,0,88.215919,0,58.332081,3.6204,0,0,0,3.185575,0,107.39936,0,39.148643,0,0.8112781,4,2.0596514,5.6422834,128.95267,148.59911,0,0,0,0,128.95267,0,0,126.586,64,7,34
O(C)c1c(O)ccc(CO)c1,4-hydroxy-3-methoxybenzyl alcohol,,3.03,498-00-0,23.153931,1,1,0,0,3,0,6,0,21,2,5,11,8,30.264498,1.4411665,0,0,8,0,0,10,0,0,3,0,0,2.4119363,-2.3197563,-0.68723053,0.68393254,2.291265,-2.2533176,-0.6358977,0.65472978,2.4706342,-2.0416155,-0.50270367,0.84584302,2.5730979,12.84807,2,0.18181819,6,21,0,11,2,2,0.18181819,15,0,8.2675848,6.2418332,4.9391575,5.5604777,5.2743869,3.2437942,2.0915873,2.8745749,0,0,0.83265799,6,0,-0.78970945,-0.44430789,0.092979163,2.1295409,-0.88685673,-0.34368509,0.047546037,2.3035312,-0.49529004,-0.23522553,0.20488009,2.4033935,3.1062188,6.2567306,3.120887,0.90191197,0.90112168,-1.1191179,0,3.4277232,4.1261268,-0.012210414,8.9079342,14,1.0681499,0.007324225,9.090909,4.1326532,2.2145329,7.1800485,3.1784728,1.6630583,2.0746899,3,2,1,0,1.067,-0.84433001,4.144958,0,1,6,1,1,2,0,0,0,0.72867614,-0.72867614,0.28635544,0.44686577,49.634022,0,8.458519,44.116947,22.058474,0,0,0,0,0,13.566921,13.566921,0,2.503756,0.75225621,0.19257002,0.10441907,0.24774382,0.80742997,0.14332473,115.77641,29.637598,16.070677,38.12915,124.26797,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,3,0,1,0,0,1,1.1595,61.77034,0,0,0,3.185575,35.383869,0,52.929554,0,31.413115,4.07866,0,61.77034,0,13.672431,0,73.855812,0,35.383869,49.689999,0.68403846,4.4594316,2.3850205,6.6068115,153.90556,173.04224,2.503756,0,0,0,124.26797,0,29.637598,154.16499,154,14,50
FC(F)(F)C(=O)Oc1ccc([N+](=O)[O-])cc1,4-nitrophenyl trifluoroacetate,,4.25,658-78-6,22.726171,1,1,0,0,1,0,6,0,20,0,1,16,11,41.683674,2.0841837,0,0,8,0,3,4,0,1,4,0,0,2.3387039,-2.1524758,-0.5620814,0.57796693,2.402904,-2.2837052,-0.48424998,0.67734325,2.3748343,-1.9435019,-0.39976808,0.73345006,2.5183063,12.111828,2,0.125,6,20,2,16,2,4,0.25,12,0,12.344935,7.5235014,4.309401,5.0604777,7.3035488,3.8394415,2.0713673,2.9216683,0,0,1.0947025,9,0,-0.7126562,-0.43517083,0.034036301,2.1142659,-0.93695062,-0.30746001,0.24657233,2.2132695,-0.49116206,-0.2089607,0.18760051,2.3396153,5.338614,3.0543571,3.0543571,3.3605232,3.3605232,-3.5159616,0,5.3795547,4.6810617,0,14,14,1,0,14.0625,5.5576558,4.4236112,10.108047,3.8981097,3.0458419,2.4626424,5,0,1,0,2.4107599,-3.60426,4.5198488,1,1,6,1,1,2,0,0,0,1.5252208,-1.5252208,0.31428006,0.17683801,31.616989,35.645023,8.458519,0,0,6.6995511,23.754002,0,0,0,35.725906,0,50.001724,0,0.58074749,0.44672677,0.26055902,0.41925251,0.55327326,0.15869349,111.44644,85.727631,50.001724,80.455276,106.17409,30.453552,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,191.90172,0,0,0,191.90172,0,5,1,1,0,0,0.5625,2.0625,10.999887,22.590597,23.862217,50.935009,0,0,0,70.572739,0,52.880516,4.4786401,30.947832,55.880226,58.694523,5.2434282,2.7567475,70.572739,7.7454643,0,72.120003,0.54356444,5,3.0314455,7.6657834,191.90172,211.09389,13.566921,0,0,0,127.19149,51.143303,13.566921,235.11699,480,21,78
N#CCc1ccncc1,4-pyridylacetonitrile hydrochloride,,3.6099999,13121-99-8,18.520758,1,1,0,0,2,0,6,0,15,0,2,9,6,21.442099,1.4294733,0,0,7,0,0,6,0,2,0,0,0,2.128998,-2.2295108,-0.57752293,0.52575147,2.2524629,-2.1764109,-0.47737339,0.60550117,2.3137989,-1.9649017,-0.32971492,0.76100981,2.5190198,8.5392418,1,0.11111111,6,15,0,9,2,2,0.22222222,8,1,6.5270977,4.9109349,4.0165076,4.8199911,4.4318519,2.6911283,1.9511237,2.7247448,0,0,0.73769051,6,0,-0.74949527,-0.40096164,0.10149308,1.9484124,-0.72683245,-0.31058553,0.17447509,2.038908,-0.46078011,-0.19404078,0.24051695,2.2257812,3.8944287,3.3293757,3.3293757,1.1295387,1.1344347,-1.6305816,0,4.1613574,3.5541568,0.011356698,14,8.9397879,1.0641184,0.006809202,7.1111112,3.9200001,2.3801653,4.2673211,2.1768301,1.2231653,1.0321369,2,0,1,0,0.42199999,-0.53913999,3.6566944,0,1,6,1,1,2,0,0,0,0.44182798,-0.44182798,0.29818434,0.54848975,31.616989,60.898518,15.808495,0,0,0,0,2.2085397,0,0,17.742489,5.6825762,0,0,0.95757931,0.19135609,0.042420704,0.042420704,0.80864388,0,128.27502,25.633606,5.6825762,5.6825762,108.32401,0,0.5,1,0,0,0,0,1,0,0,0,1,0,133.95761,0,0,0,133.95761,0,3,0,1,0,0,0.77777779,1.1476541,0,16.78553,0,47.661102,3.185575,18.868406,0,69.71508,0,0,3.3554001,0,47.844887,0,19.787321,0,88.583488,0,0,36.68,0.7642045,4.1699252,2.3334491,5.9761019,133.95761,151.94855,23.425066,0,0,0,90.233032,20.299505,23.425066,118.139,94,8,38
O=C(OC1C(C)C2(C)C(=CC(=O)C3(C(C=O)(C)O3)C2)C2OC12)C,PR Toxin,,5.1999998,56299-00-4,48.06786,0,0,2,2,5,0,0,0,43,0,5,23,14,61.89418,1.4393995,0,0,17,0,0,20,0,0,6,0,0,1.641102,-2.7758992,-0.40851757,0.35297617,2.955626,-2.8006866,-0.40844858,0.38942575,2.8982513,-2.546068,-0.18993425,0.49977919,3.1786232,30.486139,2,0.07692308,0,46,4,26,2,3,0.11538462,42,0,16.784092,13.620698,11.171208,11.662772,10.683124,7.9412627,5.9778328,6.481216,7,7,0.8720876,10,0,-0.77369934,-0.41451561,-0.079364091,2.989346,-0.90646338,-0.39566839,-0.02246909,2.9736011,-0.52939254,-0.20815454,0.058204181,3.2078362,7.961462,8.9534636,8.9534636,0.70582497,0.70582497,-2.7497361,0,3.2559259,8.0535021,0,14,14,1,0,16.467455,4.791111,1.7959183,14.031412,4.0509419,1.5096054,2.4713233,6,0,1,0,1.1059999,-2.9702401,7.9118061,1,1,16,1,4,2,0,0,0,1.8424474,-1.8424474,0.14784229,0.18819773,122.05088,0,29.408449,33.834076,22.058474,14.708499,0,2.2085397,0,0,0,0,40.700764,7.5112681,0.68812865,0.18504256,0.17693725,0.31187135,0.81495744,0.13493411,187.50194,50.42057,48.212032,84.979004,222.06038,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,272.48096,0,0,0,272.48096,0,5,1,4,0,0,0,0.9673,0,13.433075,144.13748,0,4.4107962,3.185575,0,17.643185,18.868406,133.30406,7.7477999,104.58631,0,4.4107962,22.591522,0,36.511589,13.433075,153.44928,85.5,0.46357921,5.7004399,3.0367882,8.7844715,272.48096,344.20966,45.708275,0,0,0,179.04343,47.729248,45.708275,320.341,1044,46,142
S(=O)(=O)(O)c1ccc(N)cc1,sulfanilic acid,,3.46,121-57-3,21.633551,0,0,1,2,3,0,6,0,18,4,7,11,6,35.142502,1.9523612,0,0,6,0,0,7,0,1,3,0,1,2.4274511,-2.2663298,-0.69641763,0.72104728,2.3382704,-2.344146,-0.62682253,0.80913579,2.3687847,-1.9414266,-0.53199458,0.88438219,2.6699154,13.468449,1,0.090909094,6,18,0,11,2,1,0.090909094,12,0,8.4831276,6.3752065,3.309401,3.9831276,4.9990187,4.2701373,1.8213673,2.6329932,0,0,0.99760628,6,0,-0.8123191,-0.41693914,0.10342969,2.1058536,-1.33428,-0.42543206,0.17975503,2.1783526,-0.40668479,-0.20446116,0.24126306,2.3858452,4.4195614,9.4328547,2.164192,0.67120439,0.16321033,-1.1400176,1.4506594,3.3120623,4.1849809,-1,-2.1025512,14,1,12.495255,9.090909,3.1640625,2.5,7.9519534,2.7270658,2.1264603,1.9714092,4,3,1,0,0.131,-1.15583,4.1086268,1,1,6,1,1,1,0,0,0,0.75595659,-0.75595659,0.41601545,0.2890673,31.616989,6.6995511,43.129772,0,0,0,4.1846013,0,0,17.742489,0,48.024784,0,0,0.65515184,0.43439934,0.31720844,0.34484816,0.56560063,0.027639706,99.188805,65.767273,48.024784,52.209385,85.630913,4.1846013,0.5,1,0,0,0,0,1,0,0,0,1,0,151.39819,0,0,0,151.39819,0,3,0,1,0,0,0.63636363,-0.0502,55.827938,48.171688,8.583149,0,0,1.5507339,0,70.572739,0,2.7567475,4.0258999,48.171688,22.930752,1.5507339,0,2.7567475,103.46992,0,8.583149,80.389999,0.68403846,4.4594316,2.3829169,6.5980496,151.39819,166.53464,0,0,0,17.742489,74.118134,11.512783,65.767273,173.192,152,13,54
Fc1cc([N+](=O)[O-])c(O)cc1,4-fluoro-2-nitrophenol,,3.9000001,394-33-2,17.290173,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,0,1,4,0,1,3,0,0,2.5185201,-2.1058469,-0.67894286,0.65811038,2.2444744,-2.0166371,-0.50406832,0.8079713,2.3779042,-1.8747008,-0.49059296,0.83706844,2.4606431,6.8318281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,5.3209391,3.2320509,3.8533711,5.1090608,2.739378,1.7380339,2.4663265,0,0,1.0124124,5,0,-0.73755044,-0.43834218,0.087997049,2.0127244,-0.80972743,-0.23891217,0.2127237,2.1420295,-0.49079704,-0.21134475,0.23716463,2.2363408,3.9292102,4.6055822,2.319227,1.6773371,1.5861152,-1.8996605,0,4.5799236,3.5743275,-0.84791392,6.2537374,14,1.5315964,1.1227622,9.090909,3.5999999,2.2145329,6.3158407,2.3982153,1.4201926,1.3769768,4,1,1,0,1.721,-2.10814,3.4637687,1,1,6,1,1,1,0,0,0,0.90391779,-0.90391779,0.34862062,0.28569204,31.616989,4.0280342,24.82934,8.458519,0,0,6.6995511,0,0,0,13.566921,11.908636,33.931049,0,0.61093301,0.43992171,0.33945504,0.38906702,0.56007826,0.04961196,82.499802,59.406605,45.839684,52.539234,75.632431,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.03903,0,0,0,135.03903,0,3,1,1,0,0,1,1.4395,25.385227,7.0856161,9.1210184,50.935009,0,0,0,52.929554,0,22.960289,3.47192,7.0856161,40.345341,60.056026,5.2434282,2.7567475,52.929554,0,0,66.050003,0.68403846,4.4594316,2.2397416,6.6242061,135.03903,151.19135,0,0,0,0,87.541069,33.931049,13.566921,157.09999,148,14,52
BrCCCCC(=O)OC,Methyl-5-bromovalerate,,3.6199999,5454-83-1,22.548723,1,0,0,1,1,0,0,0,20,0,1,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,2.8958488,-2.5587676,-0.18151958,0.052962035,2.5574875,-2.4843621,-0.025770558,0.41583636,2.6550982,-2.319401,0.064731307,0.43556929,2.804523,16.189278,4,0.5,0,19,1,8,5,5,0.625,18,0,7.112884,7.1088848,4.3284273,4.4057775,4.3080606,4.0587802,1.8535534,1.9082483,0,0,1.0896026,7,0,-0.77256829,-0.34966359,-0.10703796,2.1187921,-0.84530157,-0.20104843,0.080643959,2.2007301,-0.52232027,-0.10978355,0.15206167,2.3523512,2.7322958,4.2104712,4.2104712,1.7270403,1.7270403,-1.656303,0,0.95503181,3.8147333,0,14,14,1,0,9,6.125,5.8775511,10.64959,7.4117479,7.2650867,8.7702303,2,0,1,0,1.791,-1.3777,4.0678439,1,1,0,1,0,4,0,0,0,0.64364749,-0.64364749,0.42248607,0.46395585,31.616989,31.660658,0,35.658428,0,14.708499,0,0,43.624847,0,0,0,16.070677,0,0.82243478,0.34438381,0.092711821,0.17756523,0.65561616,0.084853411,142.56093,59.695526,16.070677,30.779177,113.64458,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,173.3401,0,0,0,173.3401,0,4,1,0,0,0,0.22222222,1.7246,0,7.7454643,34.862103,18.737934,0,35.383869,0,0,56.605217,45.954094,3.9661,34.862103,0,0,0,0,56.605217,26.483398,81.337959,26.299999,0.71696228,4,2.6139247,5.9458728,173.3401,168.83954,13.566921,0,0,0,142.56093,17.212255,13.566921,195.056,110,7,32
O=C(O)c1c(O)cccn1,3-hydroxypicolinic acid,,3.8499999,874-24-8,17.399965,0,0,1,1,4,0,6,0,15,3,7,10,5,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.4522195,-2.1188843,-0.69071341,0.74134284,2.1717987,-2.1040983,-0.63687766,0.76172662,2.2694998,-1.829167,-0.5247373,0.8778342,2.4432278,7.7440348,1,0.1,6,15,1,10,0,1,0.1,8,0,7.5604777,4.9819398,3.2320509,3.8533711,4.7152143,2.5884852,1.4553418,2.0749149,0,0,0.92583907,5,0,-0.75133759,-0.49241915,0.17222406,1.9275868,-0.85559911,-0.39426771,0.17265616,2.0123904,-0.42789078,-0.24469353,0.27537775,2.1949131,4.8342333,6.8890548,1.6453737,-0.10584762,0.31686863,-1.0180758,0,4.4187131,3.5125167,-1.077449,4.6299314,11.790573,2.1149647,3.7824211,8.1000004,3.4082839,1.9911112,5.5139828,2.2070715,1.2370057,1.2169753,4,2,1,0,0.002,0.11289,3.4239504,0,1,6,1,1,1,0,0,0,0.82192016,-0.82192016,0.41813642,0.31008303,31.616989,20.299505,0,15.158071,0,0,14.708499,0,0,13.566921,13.566921,5.6825762,13.566921,0,0.73504758,0.36189935,0.15019144,0.26495239,0.63810062,0.11476096,94.208405,46.383339,19.249496,33.957996,81.783066,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.1664,0,0,0,128.1664,0,3,0,1,0,0,0.2,0.48539999,25.385227,24.530994,0,25.385227,26.618963,0,0,52.500725,0,5.2434282,3.2861099,23.862217,42.170757,25.385227,8.0001755,0,52.500725,7.7454643,0,70.419998,0.72192812,4.321928,2.1508632,6.3392239,128.1664,144.80917,5.6825762,0,0,0,67.07457,14.708499,46.383339,139.11,114,12,46
Cc1c2ncccc2cc(C)c1,6 8-dimethylquinoline,,4.8200002,2436-93-3,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,2.0505328,-2.325006,-0.38137525,0.42266792,2.2827053,-2.1703932,-0.30047941,0.53336346,2.4447327,-2.0271707,-0.2301375,0.58809948,2.5999384,13.345277,0,0,11,24,0,13,1,0,0,13,0,8.552042,7.3339648,6.8867512,7.8449349,5.7708569,4.0918479,3.6100423,4.8626084,0,0,0.70182788,6,0,-0.75796187,-0.33132839,-0.001067232,2.2731421,-0.70661056,-0.22614175,0.082937978,2.4352338,-0.48415047,-0.13941041,0.11091135,2.587919,2.0970397,2.7787182,2.7787182,2.8556678,2.880801,-2.9623253,0,5.2783828,5.0199213,0.057560522,14,8.2141285,1.2463282,0.035342779,8.5917158,3.3950617,1.7013233,5.8860607,2.23598,1.0859476,1.0967596,1,0,1,0,3.1178,-2.60781,5.0961561,0,1,11,1,2,0,0,0,0,0.28054941,-0.28054941,0.3522189,0.87027955,92.642426,26.999058,0,0,0,0,0,36.034069,0,0,0,5.6825762,0,0,0.96478283,0.25853452,0.035217166,0.035217166,0.74146551,0,155.67555,41.716644,5.6825762,5.6825762,119.64149,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,3,0,2,0,0,0.16666667,2.85164,0,16.78553,0,0,6.37115,0,0,92.504196,0,66.652031,5.1216998,0,16.78553,0,6.37115,4.7171016,87.787094,0,66.652031,12.89,0.68129086,4.7004399,2.2977209,6.8838658,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,157.216,179,17,62
O=C(N)c1ccc(O)cc1,4-hydroxybenzamide,,3.3,619-57-8,19.691551,1,1,0,0,2,0,6,0,17,2,4,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3101141,-2.201519,-0.66262192,0.69965345,2.1946325,-2.4577262,-0.59936774,0.76334256,2.3288004,-1.8815364,-0.48963791,0.8535735,2.5106704,7.950449,1,0.1,6,17,1,10,0,1,0.1,10,0,7.5604777,5.2422132,3.809401,4.5604777,4.6983771,2.7877734,2.0713673,2.9663265,0,0,0.84629935,6,0,-0.81690359,-0.46728563,0.1303679,2.0074322,-1.3703295,-0.33330122,0.16353467,2.1231315,-0.4320704,-0.23780872,0.26457673,2.3000646,2.8099585,8.1847572,1.7553785,0.51300567,0.50539142,-1.0513862,0,4.4669895,3.7932873,-0.074717127,8.0928545,14,1.3043088,0.046295639,8.1000004,3.4082839,2.2857144,5.2554688,2.0894046,1.336655,1.09808,3,3,1,0,0.54100001,-1.27505,3.7422845,0,1,6,1,1,1,0,0,0,0.55605209,-0.55605209,0.5336827,0.47412163,63.233978,2.2085397,8.458519,0,0,12.949531,0,0,0,17.742489,13.566921,0,13.566921,0,0.79870129,0.34067705,0.10299279,0.20129868,0.65932298,0.098305896,105.21045,44.876331,13.566921,26.516451,86.850571,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,131.7269,0,0,0,131.7269,0,3,0,1,0,0,0.80000001,0.49110001,58.282413,5.2587838,0,0,27.047791,0,0,70.572739,0,5.2434282,3.6624701,23.862217,25.385227,0,8.4290028,32.897186,70.572739,5.2587838,0,63.32,0.72192812,4.321928,2.3442218,6.3056221,131.7269,153.70685,13.566921,0,0,17.742489,73.901039,12.949531,44.876331,137.138,120,11,46
O=[N+]([O-])c1ccc(NC)cc1,N-methyl-4-nitroaniline,,5.0799999,100-15-2,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.2813592,-2.3447595,-0.62995225,0.71455669,2.2683237,-2.3907313,-0.53807992,0.80591482,2.385287,-2.0209341,-0.49986199,0.85431087,2.5772336,10.661656,2,0.18181819,6,19,1,11,1,2,0.18181819,12,0,8.2675848,6.0731111,4.309401,4.9831276,5.236382,3.1601224,1.8213673,2.6329932,0,0,0.85286021,7,0,-0.83098155,-0.41832957,0.089424826,2.0966656,-0.9813168,-0.26386139,0.16445385,2.2253976,-0.49136519,-0.21605732,0.19305076,2.3678725,3.9313421,4.3887253,3.0069449,1.5106822,1.5106822,-1.9423972,0,4.5086503,4.1308122,0,14,14,1,0,9.090909,4.1326532,2.5,6.0879374,2.641623,1.5318747,1.4620032,4,1,1,0,1.488,-1.97157,4.0699363,1,1,6,1,1,2,0,0,0,0.70790803,-0.70790803,0.40697461,0.36487457,31.616989,42.344574,33.89946,0,0,6.6995511,0,0,0,0,5.6825762,0,33.931049,0,0.73646307,0.25694069,0.22008254,0.26353696,0.74305934,0.043454424,113.5436,39.613625,33.931049,40.6306,114.56058,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,154.17419,0,0,0,154.17419,0,4,1,1,0,0,1,1.6365,0,25.096367,0,50.935009,0,32.897186,0,70.572739,0,5.513495,4.2643099,7.0856161,0,50.935009,0,23.524246,70.572739,0,32.897186,57.849998,0.68403846,4.4594316,2.5410447,6.5738969,154.17419,168.94795,0,0,0,5.6825762,114.56058,33.931049,5.6825762,152.153,162,13,50
ClCc1ccc(F)cc1,4-fluorobenzyl chloride,,4.4699998,352-11-4,19.057758,1,1,0,0,0,0,6,0,15,0,0,9,9,23.442099,1.5628066,0,0,7,1,1,6,0,0,0,0,0,2.2327912,-2.2476349,-0.60847503,0.58752233,2.2436965,-2.071981,-0.41335702,0.7878173,2.4407444,-1.95301,-0.42674673,0.76578236,2.5450921,8.1822424,1,0.11111111,6,15,0,9,2,1,0.11111111,9,0,6.6902347,5.5283656,4.0165076,4.6902347,4.3256984,3.1656866,2.1749206,3.0412414,0,0,0.89550734,6,0,-0.73770332,-0.39444381,0.028437844,1.9740827,-0.59057778,-0.21320984,0.27504009,2.1495967,-0.44029996,-0.19159986,0.21633077,2.2658627,0.74761999,2.4193621,2.4193621,2.6146934,2.6146934,-2.3379865,0,3.2038317,3.5461786,0,14,14,1,0,7.1111112,3.2396693,2,6.1723232,2.7563345,1.6689478,1.8903319,0,0,1,0,2.7850001,-2.4187,3.7472692,1,1,6,1,1,1,0,0,0,0.31995031,-0.31995031,0.43795809,0.63813686,31.616989,0,27.140547,0,0,0,0,33.825527,0,29.581947,0,11.908636,0,0,0.91117841,0.56175178,0.088821597,0.088821597,0.43824822,0,122.16501,75.316109,11.908636,11.908636,58.757538,0,0.5,1,0,0,0,0,1,0,0,0,1,0,134.07365,0,0,0,134.07365,0,3,1,1,0,0,1,2.8309,0,0,9.1210184,0,3.185575,0,0,70.572739,0,73.292198,3.6162,0,14.960114,9.1210184,3.185575,0,89.756172,0,39.148643,0,0.7642045,4.1699252,2.2501361,5.9860415,134.07365,154.6922,0,0,0,0,134.07365,0,0,144.57599,90,9,40
OCCCCCCCCCCCCC,1-Tridecanol,,6.1900001,112-70-9,42.352203,0,0,1,2,1,0,0,0,42,1,2,14,13,43.765678,1.04204,0,0,13,0,0,28,0,0,1,0,0,2.7847655,-2.7342379,-0.21552734,0.28418496,2.6648943,-2.5730324,-0.12336154,0.27622572,2.835238,-2.4811366,-0.12170634,0.34986338,2.9190121,30.609797,11,0.84615386,0,41,0,13,13,11,0.84615386,41,0,10.485281,9.9324951,9.485281,9.485281,6.9142137,6.5233345,6.2071066,6.2071066,0,0,0.6726082,13,0,-0.80462217,-0.22531174,-0.025373697,2.5816004,-0.87370718,-0.11661488,-0.024761355,2.7275434,-0.53478491,-0.1170159,0.042708524,2.7950156,1.3327049,2.8055561,1.7085011,5.5026011,5.5026011,-4.7813287,0,0,6.2569408,0,14,14,1,0,14,13,13.090909,14,13,13.090909,13,1,1,1,0,4.9710002,-5.06918,6.420505,0,1,0,1,0,11,1,0,0,0.22042599,-0.22042599,0.82614315,1,203.3019,0,0,22.058474,0,0,0,124.25941,0,0,0,13.566921,0,0,0.94321734,0.056782637,0.056782637,0.056782637,0.94321734,0,225.36037,13.566921,13.566921,13.566921,225.36037,0,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,238.92729,0,0,0,238.92729,0,7,0,0,0,0,1,4.2897,25.385227,0,0,20.926258,0,0,0,0,207.55246,33.326015,6.3546801,0,25.385227,0,0,0,207.55246,20.926258,33.326015,20.23,0.56466961,4.7004399,3.4698451,7.213769,238.92729,255.93205,0,0,0,0,225.36037,0,13.566921,200.366,455,11,50
ClC(C#N)C,2-Chloropropionitril,,1.8200001,1617-17-0,11.227172,1,1,0,0,1,0,0,0,9,0,1,5,3,15.774438,1.7527152,0,0,3,1,0,4,0,1,0,0,0,2.6395078,-2.2812984,-0.19705643,0.15283896,2.3473742,-2.2787228,-0.050649408,0.4287037,2.3798275,-2.0665414,-0.000469217,0.47756666,2.5733187,5.4528279,0,0,0,8,0,4,2,1,0.25,7,1,4.2844572,3.6584573,2.0773504,2.284457,2.2700555,1.7442858,0.86602539,0.98559856,1,1,0.9258796,3,0,-0.70855379,-0.27850351,-0.058194567,1.6206892,-0.77606946,-0.15009348,0.18838251,1.7056916,-0.49501997,-0.092692219,0.2513631,1.8575032,2.0902901,2.0391061,2.0391061,1.1014712,1.1014712,-1.1002368,0,1.0983051,2.0773532,0,14,14,1,0,5,2.25,4,4.91606,2.2006199,3.8805716,2.163676,1,0,1,0,0.79400003,-1.0604,2.2544415,1,1,0,1,0,1,0,0,0,0.29307237,-0.29307237,0.58097011,0.66407543,29.408449,20.299505,0,4.5197463,0,0,0,0,29.581947,0,17.742489,0,0,0,1,0.46601123,0,0,0.53398877,0,101.55214,47.324436,0,0,54.227703,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,101.55214,0,0,0,101.55214,0,2,1,0,0,0,1,1.137284,0,0,4.7258277,47.661102,0,0,0,0,0,72.474655,2.0927999,0,31.059357,0,21.327574,0,0,0,72.474655,23.790001,0.90438145,3,1.5219281,4.1971598,101.55214,92.337059,17.742489,0,0,0,63.510143,20.299505,17.742489,89.525002,18,2,16
S=C([S-])N(C)C.[Na+],NaDMDC;sodiumdimethyldithiocarbamate,,5.4499998,128-04-1,39.780758,1,0,0,1,0,2,0,1,13,0,0,7,2,25.841053,1.9877734,0,0,3,0,0,6,0,1,0,0,2,0,-2.5021968,-0.020219494,0.039333276,2.2836177,-2.544842,0,0.123,2.231149,-2.140131,0.1057,0.3273026,2.6346841,10.819242,1,0.2,0,11,1,5,2,1,0.2,10,0,5.1547008,8.3967037,2.5,2.5773504,2.6427345,2.3427789,0,0,0,0,0.80177999,7,0,-1.0330083,-0.28341952,-0.12066672,1.6897352,-0.95796561,-0.037,-0.000198823,1.7169282,-0.49868032,-0.054299999,0.13334611,2.0718651,8.291153,0.334409,0.334409,2.1537547,1.8358722,-5.4240956,0,1.2846797,8.3847313,0.31374064,14,7.3399177,1.8627633,0.22445582,10.08,4.1666665,6,15.528957,6.9218602,10.798381,15.35561,1,0,1,0,0.81900001,-2.30724,9.3307695,0,2,0,1,0,0,0,0,0,1.261618,-1.261618,0.79263294,0.60259086,0,99.183434,0,0,0,0,67.055405,0,0,0,0,10.651674,0,31.384512,0.47621375,0.20183018,0.20183018,0.52378625,0.79816979,0.32195607,99.183434,42.036186,42.036186,109.09159,166.23885,67.055405,0,0,0,0,0,0,1,0,0,0,1,0,208.27502,0,0,0,208.27502,0,7,1,0,0,0,0.85714287,0.37979999,0,3.1243138,113.16252,0,0,65.794373,0,0,0,45.192028,3.3650999,67.055412,3.1243138,0,0,0,0,0,157.09352,35.330002,0.73001665,3.321928,1.9814036,5.0521631,208.27502,171.07187,62.769024,62.769024,67.055405,0,67.79892,10.651674,62.769024,143.21001,71,4,22
n1ccncc1,pyrazine,,2.0599999,290-37-9,11.907172,1,1,0,0,2,0,6,0,10,0,2,6,4,15.219281,1.5219281,0,0,4,0,0,4,0,2,0,0,0,2.1176472,-2.0101881,-0.59962153,0.74442798,1.9831575,-1.9561965,-0.53807992,0.80591482,2.0534561,-1.7178526,-0.49986199,0.85431087,2.2660894,7.0128279,0,0,6,10,0,6,0,0,0,4,0,4.2426405,3.2038283,2.309401,2.8284271,3,1.6994622,0.66666669,1,0,0,0.76891959,3,0,-0.74002272,-0.33154434,0.11348952,1.6474221,-0.73334336,-0.26386139,0.16445385,1.7114443,-0.40909985,-0.21605732,0.19305076,1.9240543,3.9105396,2.2560844,2.2560844,0.43181372,0.43190971,-0.85416585,0,3.0612385,2.382947,0.000224868,14,10.647975,1.002116,0.000134073,4.1666665,2.2222223,1.3333334,2.447154,1.133854,0.58609843,0.46245256,2,0,1,0,-0.36247,1.1314,2.4177234,0,1,6,1,1,0,0,0,0,0.47812065,-0.47812065,0.25,0.5,0,0,81.198021,0,0,0,0,0,0,0,0,11.365152,0,0,0.87721735,0.12278265,0.12278265,0.12278265,0.87721735,0,81.198021,11.365152,11.365152,11.365152,81.198021,0,0,0,0,0,0,0,1,0,0,0,1,0,92.563179,0,0,0,92.563179,0,3,0,1,0,0,1,0.47659999,0,33.57106,0,0,0,0,0,68.85743,0,0,2.2032001,0,33.57106,0,0,0,68.85743,0,0,25.780001,0.91829586,3.5849626,1.5219281,4.7821221,92.563179,98.915413,11.365152,0,0,0,81.198021,0,11.365152,80.089996,27,3,24
O=[N+]([O-])c1c([N+](=O)[O-])ccc(C#N)c1,3 4-dinitrobenzonitrile,,6.0599999,4248-33-3,20.828379,1,1,0,0,1,0,6,0,17,0,1,14,8,32.325607,1.9015064,0,0,7,0,0,3,0,3,4,0,0,2.640058,-2.0738616,-0.54360628,0.61042058,2.3204865,-2.0460742,-0.4337523,0.69002151,2.3756268,-1.8860602,-0.32691601,0.82272339,2.486939,6.4516211,2,0.14285715,6,17,2,14,0,3,0.21428572,8,1,10.715178,6.7066846,3.7320509,4.5604777,6.5577493,3.3891511,1.9880339,2.8745749,0,0,0.98366088,7,0,-0.68051898,-0.42907748,0.11651578,2.128197,-0.81513,-0.25508296,0.20900393,2.1947911,-0.49104342,-0.1710045,0.32052124,2.3269854,7.2690916,3.0989587,3.0989587,2.4211643,2.4211643,-3.2052135,0,6.7098851,4.6090069,0,14,14,1,0,12.071428,5.1855955,2.994329,7.5266461,3.1005867,1.733279,1.66693,7,0,1,0,1.471,-3.3162701,4.3319259,1,1,6,1,1,3,0,0,0,1.2233468,-1.2233468,0.29154137,0.21100295,15.808495,41.881596,20.299505,0,0,0,13.399102,0,0,0,17.742489,0,67.862099,0,0.54087979,0.48366007,0.38341621,0.45912024,0.5163399,0.075704016,95.732086,85.604584,67.862099,81.2612,91.388702,13.399102,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,176.99329,0,0,0,176.99329,0,4,1,1,0,0,0.14285715,1.374684,0,14.171232,0,149.53111,3.185575,0,0,52.929554,0,5.513495,4.4465799,14.171232,31.059357,101.87002,19.787321,5.513495,52.929554,0,0,115.43,0.59167278,4.8073549,2.5822325,7.3351154,176.99329,193.25156,17.742489,0,0,0,71.089195,88.161606,17.742489,193.118,293,20,66
O=[N+]([O-])c1ccc(CCO)cc1,2-(4-nitrophenyl)ethanol,,3.6099999,100-27-6,23.587137,1,1,0,0,1,0,6,0,21,1,2,12,9,34.954453,1.6644977,0,0,8,0,0,9,0,1,3,0,0,2.2302315,-2.426502,-0.66154981,0.73052567,2.4102328,-2.4637294,-0.61264813,0.65802586,2.4344718,-2.1805482,-0.53179508,0.85629493,2.6593044,11.094863,3,0.25,6,21,1,12,3,3,0.25,14,0,8.9746914,6.4345384,4.7236147,5.3973413,5.736382,3.5799036,2.6749206,3.5412414,0,0,0.86790675,8,0,-0.7986148,-0.420618,0.12345486,2.1895883,-0.88430011,-0.30171689,0.070270851,2.2762337,-0.51528686,-0.23502514,0.21306743,2.4375203,4.2213488,4.637043,3.4915416,1.6785543,1.6785543,-1.967164,0,4.2505245,4.3987055,0,14,14,1,0,10.083333,4.8888888,3.1141868,7.3753104,3.4625843,2.1500785,2.1281362,4,1,1,0,1.4069999,-2.0076001,4.3932214,1,1,6,1,1,3,0,0,0,0.75579417,-0.75579417,0.38107511,0.34175658,31.616989,51.453518,0,22.058474,0,6.6995511,0,2.2085397,0,0,0,13.566921,33.931049,0,0.66448444,0.30771348,0.29404128,0.33551556,0.69228655,0.04147429,107.33752,49.706509,47.497971,54.197521,111.82853,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,161.53503,0,0,0,161.53503,0,4,1,1,0,0,0,1.12957,25.385227,7.0856161,0,71.861267,3.185575,18.868406,0,70.572739,0,2.7567475,4.3886199,7.0856161,25.385227,50.935009,3.185575,2.7567475,89.441139,20.926258,0,66.050003,0.65002245,4.5849624,2.7351544,6.8169379,161.53503,182.1532,0,0,0,0,114.03707,33.931049,13.566921,167.164,215,14,54
O=C(O)c1cc(C(=O)O)ccc1,3-Phthalic acid,,4.23,121-91-5,21.288757,0,0,2,2,4,0,6,0,18,4,8,12,6,27.548876,1.530493,0,0,8,0,0,6,0,0,4,0,0,2.4419808,-2.1718247,-0.62965137,0.68473178,2.2201293,-2.1611204,-0.5511592,0.73233581,2.2753613,-1.8689029,-0.44497851,0.81983525,2.5186491,8.4752417,2,0.16666667,6,18,2,12,0,2,0.16666667,10,0,9.1378279,6.0203247,4.309401,5.1378284,5.6090608,3.1768291,2.3213673,3.2996597,0,0,0.90677625,6,0,-0.72931278,-0.49575612,0.17229418,2.0602188,-0.85798925,-0.40486243,0.21670371,2.1187336,-0.40475893,-0.24030352,0.27009422,2.3433104,4.5278149,8.1439629,2.4106112,0.33623689,0.89745766,-1.5394367,0,5.360373,4.2260609,-1.9920895,4.1557164,14,1.0472766,6.7912869,10.083333,4.296875,2.7777777,6.8251495,2.7922201,1.7475294,1.58811,4,2,1,0,1.2970001,-1.32368,4.1059151,0,1,6,1,1,2,0,0,0,0.80179787,-0.80179787,0.40440086,0.32004467,63.233978,4.4170794,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.62632197,0.35859132,0.17929566,0.37367803,0.64140868,0.19438235,94.784897,54.267685,27.133842,56.550838,97.068054,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,151.33574,0,0,0,151.33574,0,3,0,1,0,0,0.5,1.0829999,0,15.490929,0,50.770454,54.095581,0,0,70.572739,0,0,4.0360599,47.724434,0,50.770454,6.37115,0,70.572739,15.490929,0,74.599998,0.65002245,4.5849624,2.4735358,6.8644905,151.33574,176.5419,0,0,0,0,67.651054,29.416998,54.267685,166.13199,197,15,56
O=C(OC)c1ccc(OC)cc1,methyl-p-anisate,,5,121-98-2,24.913931,1,1,0,0,2,0,6,0,22,0,2,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.2855363,-2.2615821,-0.557428,0.44935936,2.2462249,-2.2684541,-0.50565195,0.57119709,2.3507068,-1.9810383,-0.32733172,0.66271573,2.5336285,15.72207,2,0.16666667,6,22,1,12,1,3,0.25,15,0,8.9746914,7.0341458,5.809401,6.5604777,5.7743869,3.5002363,2.0713673,2.9663265,0,0,0.79987466,8,0,-0.78924602,-0.41834882,-0.059414756,2.1017914,-0.88678044,-0.26386139,0.1079219,2.2125611,-0.48462331,-0.19533335,0.11442088,2.3803599,3.3278182,5.1229806,5.1229806,1.7575016,1.7575016,-1.992291,0,4.4146037,4.543191,0,14,14,1,0,10.083333,4.8888888,2.7777777,7.4624853,3.5079942,1.9449564,2.1815295,3,0,1,0,1.803,-1.81699,4.5897088,0,1,6,1,1,2,0,0,0,0.88215578,-0.88215578,0.33533335,0.3714591,63.233978,10.667059,0,71.316856,0,14.708499,0,0,0,0,0,0,16.070677,2.503756,0.81354189,0.10405797,0.10405797,0.18645814,0.89594203,0.082400173,145.2179,18.574432,18.574432,33.282932,159.92639,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,178.50082,0,0,0,178.50082,0,4,0,1,0,0,0.83333331,1.4818,10.999887,7.7454643,10.999887,0,27.047791,70.767738,0,70.572739,0,5.2434282,4.4333501,34.862103,10.999887,0,8.4290028,0,70.572739,7.7454643,70.767738,35.529999,0.65002245,4.5849624,2.6851485,6.8286514,178.50082,195.15057,16.070677,0,0,0,145.2179,17.212255,16.070677,166.17599,210,15,54
Clc1ncc(C(F)(F)F)cc1,2-chloro-5-trifluoromethyl-pyridine,,3.6800001,52334-81-3,17.511379,0,0,1,1,1,0,6,0,14,0,1,11,9,28.283419,2.0202441,0,0,6,1,3,3,0,1,0,0,0,2.4274511,-2.1481411,-0.44844514,0.4468213,2.347569,-2.0429277,-0.26089144,0.70134848,2.4442358,-1.9606175,-0.22471446,0.68296272,2.5042291,8.6286211,0,0,6,14,0,11,2,1,0.090909094,8,0,8.4831276,5.947051,3.2320509,3.7760208,4.9990187,3.0650578,1.4493587,2.0134201,0,0,1.1105189,6,0,-0.71393311,-0.34707534,-0.008532289,1.9574069,-0.71086591,-0.18694268,0.27410045,2.1025209,-0.4641391,-0.12946463,0.23403421,2.1987705,3.0170062,1.955091,1.955091,2.7274075,2.7274094,-2.6927764,0,3.3011708,3.5171235,4.12E-06,14,12.385229,1.0000552,2.46E-06,9.090909,3.1640625,2.5,7.7348189,2.6442621,2.0560484,1.8593534,1,0,1,0,2.6047599,-2.2288401,3.5700645,0,1,6,1,1,0,0,0,0,0.79122823,-0.79122823,0.53084713,0.29383698,31.616989,2.2085397,29.310265,0,0,0,9.0455017,0,29.581947,0,35.725906,5.6825762,0,0,0.89712995,0.49584112,0.039690632,0.10287002,0.50415885,0.063179389,128.44365,70.990433,5.6825762,14.728078,72.181297,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,143.17172,0,0,0,143.17172,0,3,0,1,0,0,0.81818181,3.0653,0,16.78553,0,0,3.185575,0,10.831295,52.500725,0,84.028984,3.4366,0,61.665871,7.7595162,6.2573543,0,52.500725,0,39.148643,12.89,0.68403846,4.4594316,2.3829169,6.5980496,143.17172,160.75368,5.6825762,0,0,0,128.47839,9.0107584,5.6825762,181.54399,152,13,54
Clc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,4-chloro-2 6-dinitroaniline,,4.73,5388-62-5,21.915173,1,1,0,0,0,0,6,0,18,1,1,14,9,38.793987,2.1552215,0,0,6,1,0,4,0,3,4,0,0,2.7391841,-2.1456044,-0.52888513,0.60131955,2.3274186,-2.3261855,-0.27940786,0.8131336,2.4312117,-1.914147,-0.2635197,0.88536018,2.5422187,6.6448278,2,0.14285715,6,18,2,14,1,2,0.14285715,10,0,10.878315,7.3933644,3.1547005,3.7236147,6.430428,3.6878328,1.6547005,2.2996597,0,0,1.1027993,6,0,-0.77688682,-0.41849491,0.070801131,2.1592438,-1.3342433,-0.13939179,0.31939825,2.27332,-0.49550107,-0.10242745,0.37308747,2.3870509,6.72121,5.8935833,1.7030469,1.9276508,1.9276508,-2.8488531,0,5.9114113,4.7916961,0,14,14,1,0,12.071428,4.6799998,2.75,9.1516266,3.4649756,1.9992895,2.2650115,7,2,1,0,1.766,-3.4205101,4.5027146,1,1,6,1,1,2,0,0,0,1.2024846,-1.2024846,0.25584888,0.2147782,0,44.192802,0,0,6.6995511,0,13.399102,0,47.324436,0,0,0,67.862099,0,0.5099079,0.6417864,0.37810817,0.49009213,0.3582136,0.11198395,91.517242,115.18653,67.862099,87.960747,64.291458,20.098654,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,179.478,0,0,0,179.478,0,4,1,1,0,0,1,1.7386,32.897186,14.171232,0,101.87002,0,0,3.5006065,35.286369,0,47.418888,4.9173198,14.171232,0,101.87002,3.5006065,8.2702427,68.183556,0,39.148643,117.66,0.59167278,4.8073549,2.4550855,7.3494201,179.478,193.63087,0,0,0,17.742489,93.873405,67.862099,17.742489,217.56799,282,21,68
Clc1c(O)c2c(c(Cl)c1)cccc2,2 4-dichloro-1-naphthol,,6.0999999,2050-76-2,26.762758,0,0,1,1,1,0,10,0,19,1,2,13,12,29.981567,1.5779772,0,0,10,2,0,6,0,0,1,0,0,2.1321476,-2.1974292,-0.63381898,0.67266423,2.188199,-1.9714981,-0.46269295,0.9474768,2.4520733,-1.8489118,-0.41008058,0.95033205,2.5453782,7.3992419,0,0,11,20,0,14,1,0,0,9,0,9.4222851,8.1017513,5.3867512,6.4222851,6.1983771,4.5122008,3.1547005,4.4663267,0,0,0.93176776,6,0,-0.75317466,-0.39550108,0.073934503,2.1711588,-0.76173627,-0.22546597,0.40994897,2.4231451,-0.42492419,-0.17716636,0.41856778,2.5170906,1.4011258,3.1640146,1.3957157,3.8601358,3.8808198,-3.8366437,0,5.9045119,5.3070235,-0.23733275,7.5069776,14,1.7297655,0.16152096,9.5510206,3.6300001,1.6460905,8.6759338,3.2689891,1.4715565,2.1816564,1,1,1,0,4.0349998,-4.36939,5.4481463,0,1,11,1,2,0,0,0,0,0.3513447,-0.3513447,0.4022727,0.53811646,83.459549,9.0394926,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.41874313,0,0,0.58125687,0,173.68839,72.730812,0,0,100.95757,0,0.5,1,0,0,0,0,1,0,0,0,1,0,173.68839,0,0,0,173.68839,0,3,0,2,0,0,0,3.8522,25.385227,0,0,0,0,0,7.0012131,93.361847,0,83.540718,5.5632801,0,25.385227,0,12.244641,5.1459289,88.215919,0,78.297287,20.23,0.64772749,4.8073549,2.3080299,7.1322675,173.68839,222.17445,0,0,0,0,160.12146,0,13.566921,213.06299,218,21,68
S(P(=O)(OC)NC(=O)C)C,acephate,,2.54,30560-19-1,23.743931,1,1,0,0,3,0,0,0,20,1,4,10,3,40.464394,2.0232196,0,0,4,0,0,10,0,1,3,1,1,3.8188972,-2.4060254,-0.12354971,0.042580798,2.4908195,-2.4942403,-0.19896999,0.24015817,2.6772771,-2.0877206,0.075513788,0.31917951,2.8517208,22.90407,3,0.33333334,0,19,1,9,4,4,0.44444445,18,0,8.1986704,7.7911305,3.5,3.5773504,4.5378227,5.9965506,0.5,0.57735026,1,1,1.0320482,5,0,-0.76366812,-0.31192002,-0.11741921,2.0513079,-1.2977538,-0.20494303,0.000647829,2.1659801,-0.48153535,-0.10990325,0.086056732,2.3637192,5.3919864,8.5395565,5.1573639,-0.023690471,-0.023690471,-1.1367345,1.2343117,1.0074849,4.3763318,0,14,14,1,0,10,4,3.7024794,11.96621,4.8878193,4.6017766,5.8488669,4,1,1,0,-0.086000003,-0.75247002,4.374311,0,1,0,1,0,3,0,0,0,0.98826766,-0.98826766,0.38257083,0.41733164,0,50.793045,31.384512,48.60796,0,0,14.170063,0,0,15.729136,7.7478561,0,4.6659718,13.566921,0.8264116,0.22344725,0.097676843,0.17358838,0.77655274,0.075911537,154.26251,41.709885,18.232893,32.402954,144.95558,14.170063,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,186.66547,0,0,0,186.66547,0,3,0,0,0,0,0.5,0.1698,36.524284,5.2587838,30.783846,0,0,67.075043,0,0,0,71.994751,4.1261702,53.217613,0,14.090521,0,0,0,5.2587838,139.06979,55.400002,0.68007702,4.1699252,2.2444766,6.3344889,186.66547,167.7131,33.962029,0,0,7.7478561,96.451393,48.504189,41.709885,183.168,122,11,42
N#CCc1ccc(N)cc1,4-aminobenzyl cyanide,,5.5300002,3544-25-0,21.614344,1,1,0,0,1,0,6,0,18,1,2,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,2,0,0,0,2.1749735,-2.2836106,-0.5841887,0.51904446,2.2666919,-2.333292,-0.47601941,0.60568571,2.3718224,-1.9841532,-0.32967013,0.76069832,2.5625393,8.745656,1,0.1,6,18,0,10,2,2,0.2,11,1,7.3973413,5.5410719,4.5165076,5.3973413,4.8256984,3.040756,2.5284741,3.5412414,0,0,0.73902464,7,0,-0.81300563,-0.41697067,0.09161099,2.0581164,-1.3342726,-0.29868525,0.17494763,2.1923854,-0.46094149,-0.19402477,0.23925823,2.3581407,2.8309808,4.8729253,2.2210166,1.2348304,1.2348304,-1.6733702,0,4.4081006,4.0416727,0,14,14,1,0,8.1000004,4,2.6508875,4.9110298,2.2691548,1.4226538,1.1143887,2,2,1,0,0.98199999,-1.51816,4.0875006,1,1,6,1,1,2,0,0,0,0.30719844,-0.30719844,0.42854708,0.63643926,31.616989,26.999058,15.808495,0,0,0,0,33.825527,0,17.742489,17.742489,0,0,0,1,0.48221022,0,0,0.51778978,0,143.73505,69.310509,0,0,74.424538,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,143.73505,0,0,0,143.73505,0,4,0,1,0,0,1,1.334854,32.897186,0,0,47.661102,3.185575,18.868406,0,70.572739,0,2.7567475,4.0171399,0,31.059357,0,19.787321,2.7567475,122.33833,0,0,49.810001,0.72192812,4.321928,2.4925668,6.2827125,143.73505,167.92674,17.742489,0,0,17.742489,87.950562,20.299505,35.484978,132.166,127,10,44
O=[N+]([O-])c1cc(N)c(N)cc1,4-nitro-phenylenediamine,,3.8399999,99-56-9,20.131552,1,1,0,0,0,0,6,0,18,2,2,11,7,33.142502,1.8412502,0,0,6,0,0,7,0,3,2,0,0,2.4406667,-2.2508836,-0.47233325,0.56437004,2.248837,-2.3998482,-0.29062584,0.70144194,2.3878219,-1.9226184,-0.29416227,0.74360955,2.5488605,7.588449,1,0.090909094,6,18,1,11,0,1,0.090909094,11,0,8.4307213,5.6504617,3.2320509,3.8533711,5.1090608,2.9041393,1.7380339,2.4663265,0,0,0.92620254,6,0,-0.80980903,-0.44167742,0.046130177,2.0897682,-1.3352166,-0.18676484,0.19436888,2.221426,-0.49128342,-0.15972121,0.2436289,2.3670559,4.9597273,7.081677,1.4554107,0.38267437,0.38267437,-1.2716757,0,4.7285385,4.0378819,0,14,14,1,0,9.090909,3.5999999,2.2145329,5.7501445,2.1578341,1.2639081,1.127987,5,4,1,0,0.53200001,-1.61687,3.8144739,1,1,6,1,1,1,0,0,0,0.71499008,-0.71499008,0.40441903,0.36125997,15.808495,49.044125,0,0,0,6.6995511,0,0,35.484978,0,0,0,33.931049,0,0.71177471,0.49242333,0.24070002,0.28822529,0.5075767,0.047525268,100.3376,69.416031,33.931049,40.6306,71.55217,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,140.9682,0,0,0,140.9682,0,3,1,1,0,0,1,0.75919998,65.794373,7.0856161,0,50.935009,0,0,0,52.929554,0,8.2702427,4.1921201,7.0856161,0,50.935009,0,8.2702427,118.72393,0,0,97.860001,0.68403846,4.4594316,2.3710012,6.6055841,140.9682,157.72467,0,0,0,35.484978,71.55217,33.931049,35.484978,153.14099,152,14,52
Brc1ccc(NC(=O)N(OC)C)cc1,metobromuron,,3.4300001,3060-89-7,30.028723,1,1,0,0,2,0,6,0,25,1,3,14,9,45.513332,1.8205333,0,1,9,0,0,11,0,2,2,0,0,2.2505085,-2.4062345,-0.5504505,0.55377579,2.3403759,-2.5383837,-0.27237242,0.80202186,2.3630817,-2.1285374,-0.2500079,0.85431087,2.6270163,17.509277,3,0.21428572,6,25,1,14,3,4,0.2857143,18,0,10.552042,9.5370722,5.809401,6.5604777,6.630229,4.7691145,1.8213673,2.6329932,0,0,1.0221004,9,0,-0.82385844,-0.38088584,0.025319245,2.1478095,-1.0086904,-0.26386139,0.16445385,2.2578707,-0.50911242,-0.21479382,0.19305076,2.4508848,3.4658234,7.3228626,4.7079711,2.1952515,2.1952515,-2.6683073,0,4.7138329,5.6671262,0,14,14,1,0,12.071428,5.7777777,3.96,10.411825,4.9222593,3.3418489,3.6606932,4,1,1,0,1.978,-2.66715,5.7902045,0,1,6,1,1,2,0,0,0,0.91894716,-0.91894716,0.40193281,0.27269959,65.486183,6.6995511,0,33.89946,35.658428,0,17.440542,43.624847,0,0,5.6825762,13.566921,5.9023595,0,0.68166357,0.30170399,0.085406236,0.31833643,0.69829601,0.2329302,155.39262,68.776703,19.46928,72.568253,159.18417,53.098972,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,227.96088,0,0,0,227.96088,0,5,0,1,0,0,0.85714287,2.4742,0,28.579353,11.218763,0,0,71.336159,0,70.572739,0,72.573059,5.7932701,35.080978,5.7386465,3.0551045,0,20.767498,70.572739,4.8299561,114.23515,41.57,0.59167278,4.8073549,2.9065225,7.2815847,227.96088,242.65228,19.46928,0,0,5.6825762,185.36848,17.440542,25.151855,259.103,333,17,64
O=[N+]([O-])c1cc2[nH]cnc2cc1,5-nitrobenzimidazole,,4.1799998,94-52-0,20.557964,1,1,0,0,2,0,9,0,17,2,4,12,7,31.470856,1.8512268,0,0,7,0,0,5,0,3,2,0,0,1.9514949,-2.074285,-0.6270752,0.76677281,2.2235885,-1.9908398,-0.55870438,0.82448047,2.3404965,-1.8206732,-0.47825319,0.95769912,2.4962699,8.702035,1,0.07692308,10,18,1,13,0,1,0.07692308,7,0,8.552042,6.0203247,3.809401,4.5604777,5.7708569,3.3472698,1.7380339,2.4663265,0,0,0.91197121,6,0,-0.83759224,-0.43034521,0.15395591,2.1250553,-0.80998123,-0.29600078,0.2123372,2.2379751,-0.49118596,-0.21184605,0.29047361,2.4040716,5.1140337,5.5792341,2.6204112,1.0353237,1.0371592,-2.0524948,0,5.8100648,4.2978239,0.002102069,13.327946,9.6764393,1.9512016,0.6064344,8.5917158,3.3950617,1.7013233,5.4543533,2.0541711,0.9907282,0.93368125,5,1,1,0,1.095,-2.59481,4.1466889,1,1,10,1,2,1,0,0,0,0.96131939,-0.96131939,0.30130082,0.2686902,15.808495,35.645023,13.399102,24.790518,0,6.6995511,0,0,0,0,0,11.365152,33.931049,0,0.63289917,0.31980059,0.31980059,0.36710081,0.68019938,0.047300223,89.643135,45.2962,45.2962,51.99575,96.34269,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,141.63889,0,0,0,141.63889,0,3,1,2,0,0,0.083333336,1.4711,0,23.871145,16.78553,50.935009,0,0,0,74.003357,0,2.7567475,4.2748098,7.0856161,16.78553,67.720535,0,7.0450215,69.71508,0,0,74.5,0.68129086,4.7004399,2.4308066,6.8576727,141.63889,173.35634,0,0,0,0,71.55217,58.721565,11.365152,163.136,188,15,62
Clc1c(O)cc(C)cc1,2-chloro-5-methylphenol,,5.1100001,615-74-7,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.4091668,-2.2720571,-0.59685802,0.6324814,2.2336042,-2.1084135,-0.39296621,0.83382356,2.4297116,-1.984063,-0.36632654,0.86684602,2.5384519,8.0724487,0,0,6,16,0,9,1,0,0,10,0,6.8533711,5.813158,4.2320509,4.8533711,4.1983771,3.0285873,2.2380338,3.0436769,0,0,0.87056345,5,0,-0.75655144,-0.37533143,0.056782573,1.9994965,-0.7617256,-0.1797099,0.18279095,2.2071638,-0.47893408,-0.14597274,0.28221789,2.3007526,1.1274047,2.9428139,1.1160191,2.5625191,2.5700924,-2.2699521,0,3.4600017,3.7205069,-0.11492661,7.8865585,14,1.4285976,0.072782598,7.1111112,2.7222223,1.704142,6.310812,2.375654,1.4632158,1.6658117,1,1,1,0,2.523,-2.2311399,3.8345454,0,1,6,1,1,0,0,0,0,0.29217145,-0.29217145,0.48271146,0.64713609,61.02544,4.5197463,8.458519,0,0,0,0,18.017035,29.581947,0,13.566921,0,0,0,1,0.45251223,0,0,0.54748774,0,135.1696,61.165901,0,0,74.003708,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,0,1,0,0,0,2.3540201,25.385227,0,0,0,3.185575,0,3.5006065,52.929554,0,77.718086,3.7853799,0,25.385227,0,11.929609,0,52.929554,0,72.474655,20.23,0.7642045,4.1699252,2.0374763,6.0213828,135.1696,155.67963,0,0,0,0,121.60268,0,13.566921,142.58499,84,10,42
N#[C-].[Na+],sodium cyanide,,4.2399998,143-33-9,26.459999,1,1,0,0,1,1,0,1,3,0,1,3,0,4.7548876,1.5849625,0,0,1,0,0,0,0,1,0,0,0,0,-1.0775429,-0.3074857,0.38502863,1,-0.53011358,-0.17670454,0.20882787,0.62648362,-0.33391792,-0.11130597,0.27690595,0.83071792,0.66000003,0,0,0,1,0,1,0,0,0,0,1,2,3.9472136,0.5,1,1,0.2236068,0,0,0,0,0.55685854,3,0,-0.94469833,-0.36703226,0.28883302,1.0228976,-0.39758286,-0.16293396,0.14944778,0.53956234,-0.20347798,-0.089470044,0.22260396,0.73274404,10.284112,0,0,1.9137303,-0.30182278,-3.5868375,0,1.0935254,5.9780154,0.9765467,14,5.3805108,1.1176076,2.2372537,12,0,0,11.163434,0,0,0,1,0,1,0,-0.23,-0.042330001,6.8485804,0,2,0,1,0,0,0,0,0,1,-1,1,0.51491636,0,0,0,0,0,0,67.055405,0,0,0,0,0,0,51.641953,0,0.43507245,0.43507245,1,0.56492752,0.56492752,0,51.641953,51.641953,118.69736,67.055405,67.055405,0,0,0,0,0,0,1,0,0,0,1,0,118.69736,0,0,0,118.69736,0,3,1,0,0,0,1,0.096369997,0,0,67.055412,62.118713,0,0,0,0,0,0,0.49680001,67.055412,31.059357,31.059357,0,0,0,0,0,23.790001,0.7642045,1,0.91829586,2.4488156,118.69736,88.007988,17.742489,33.89946,67.055405,0,0,0,17.742489,49.007999,7,2,2
O=C(O)c1cc(N)ccc1,3-Aminobenzoic acid,,3.8699999,1999/5/8,19.691551,1,1,0,0,2,0,6,0,17,3,5,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3725212,-2.2243841,-0.60842574,0.6635344,2.194077,-2.3323245,-0.52041966,0.7329824,2.3085787,-1.8851075,-0.44178835,0.80050927,2.5197377,7.950449,1,0.1,6,17,1,10,0,1,0.1,10,0,7.5604777,5.2422132,3.809401,4.5604777,4.6983771,2.7877734,2.0713673,2.9663265,0,0,0.84629935,5,0,-0.81248587,-0.45185375,0.13860972,2.0153043,-1.334286,-0.35029814,0.19603482,2.1265452,-0.40850979,-0.2271615,0.23892207,2.3171277,3.269845,6.923811,1.3208628,0.40784252,0.67444617,-1.1955163,0,4.4573636,3.7919948,-0.99421871,4.7645416,14,1.0361959,3.0721152,8.1000004,3.4082839,2.2857144,5.2554688,2.0894046,1.336655,1.09808,3,3,1,0,0.94800001,-1.07516,3.7422845,0,1,6,1,1,1,0,0,0,0.5012939,-0.5012939,0.64688343,0.51189667,63.233978,8.9080906,0,0,0,0,14.708499,0,0,31.30941,0,0,13.566921,0,0.78534818,0.34067705,0.10299279,0.21465182,0.65932298,0.11165904,103.45148,44.876331,13.566921,28.275419,86.850571,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.7269,0,0,0,131.7269,0,3,0,1,0,0,0,0.96700001,32.897186,7.7454643,0,25.385227,27.047791,0,0,70.572739,0,2.7567475,3.7813699,23.862217,0,25.385227,3.185575,2.7567475,103.46992,7.7454643,0,63.32,0.72192812,4.321928,2.2245147,6.3255587,131.7269,153.70685,0,0,0,17.742489,72.142067,14.708499,44.876331,137.138,117,11,46
O=C(C)c1ncccc1,2-acetylpyridine,,2.46,1122-62-9,18.889551,1,1,0,0,2,0,6,0,16,0,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.2906082,-2.1898408,-0.53007364,0.59253007,2.2589505,-2.1950471,-0.43968046,0.68050784,2.2752829,-1.9369328,-0.40101504,0.72450441,2.5216293,9.9304485,1,0.11111111,6,16,1,9,1,1,0.11111111,9,0,6.6902347,5.1648631,4.309401,4.9831276,4.3045306,2.7246051,2.0386751,2.8189318,0,0,0.76475644,5,0,-0.73582727,-0.34698409,0.064180247,1.9580808,-0.78629041,-0.25381261,0.14019303,2.0242889,-0.46798933,-0.1829287,0.16037296,2.2370241,3.6009741,3.3596163,3.3596163,1.3109337,1.3110507,-1.6734337,0,3.967479,3.5461209,0.000274553,14,10.561255,1.0025291,0.000163701,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,2,0,1,0,0.48800001,-0.59192997,3.6295838,0,1,6,1,1,1,0,0,0,0.53067541,-0.53067541,0.35982317,0.54595369,47.425484,49.707954,6.6995511,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.85366166,0.14633837,0.14633837,0.14633837,0.85366166,0,112.29151,19.249496,19.249496,19.249496,112.29151,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.541,0,0,0,131.541,0,3,1,1,0,0,0.55555558,1.2842,0,22.473141,0,0,26.618963,0,0,70.143913,0,33.326015,3.42415,23.862217,16.78553,0,2.7567475,0,70.143913,5.6876111,33.326015,29.959999,0.7642045,4.1699252,2.1498685,6.0047355,131.541,149.1756,19.249496,0,0,0,103.83299,8.458519,19.249496,121.139,88,9,40
S=C1Oc2c(N1)cccc2,2-mercaptobenzoxazole,,4.4200001,2382-96-9,20.455965,1,1,0,0,1,0,6,0,15,1,2,10,6,27.342234,1.8228157,0,0,7,0,0,5,0,1,1,0,1,2.0153861,-2.1600933,-0.60879183,0.68498772,2.2569246,-2.2139356,-0.51768249,0.82262439,2.4280753,-1.8193575,-0.45700589,0.94938415,2.6327422,9.1820354,0,0,6,16,1,11,0,0,0,9,0,6.9746914,5.9423943,3.809401,4.5604777,4.8601732,3.347971,1.8273503,2.6498299,0,0,0.88458669,5,0,-0.7960726,-0.38802776,0.1088179,2.0172589,-1.0158824,-0.28160661,0.21501704,2.1985903,-0.39912418,-0.20093043,0.31496257,2.3617327,2.2381582,3.7175906,1.178735,1.8327103,1.8327103,-2.4144988,0,4.6701527,4.1218629,0,14,14,1,0,6.6942148,2.5599999,1.2409972,5.2396874,1.9426377,0.91797143,1.0178814,2,1,1,0,1.437,-3.39732,4.160708,0,1,10,1,2,0,0,0,0,0.46005714,-0.46005714,0.2919448,0.66483742,63.233978,21.625143,39.843029,0,0,0,0,0,0,0,5.6825762,0,0,2.503756,0.98115897,0.061603021,0.018841032,0.018841032,0.93839699,0,130.38474,8.1863317,2.503756,2.503756,124.70216,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.88849,0,0,0,132.88849,0,3,0,2,0,0,0.2,1.7758,10.999887,20.781952,0,0,0,0,0,70.572739,0,53.192204,4.3291702,0,10.999887,0,5.2434282,20.767498,70.572739,2.7712021,45.192028,53.349998,0.76016748,4.4594316,2.1091723,6.3333778,132.88849,165.21727,31.384512,0,0,5.6825762,78.392052,17.429348,37.067089,151.189,108,11,52
Oc1cc(C)c(C)cc1,3 4-dimethylphenol,,5,95-65-8,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4091668,-2.3500779,-0.36774305,0.38985643,2.2976067,-2.1940281,-0.24914247,0.50653803,2.4654508,-2.0596478,-0.16498131,0.59088057,2.5993619,10.93207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.6792645,5.2320509,5.8533711,4.1983771,2.9616406,2.7380338,3.621027,0,0,0.72174352,5,0,-0.76511896,-0.33152905,-0.066866569,2.1194348,-0.76176417,-0.21394767,0.040323325,2.2911768,-0.47906867,-0.13977395,0.11001561,2.4063084,0.86889207,3.3736031,1.5798736,2.3491609,2.3488796,-1.9136263,0,3.2519727,3.7423346,-0.002675671,9.5714035,14,1.0186942,0.001597279,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,1,1,1,0,2.2290001,-1.97077,3.7931695,0,1,6,1,1,0,0,0,0,0.24181192,-0.24181192,0.53990513,0.78559023,90.433891,0,8.458519,0,0,0,0,20.225574,0,0,13.566921,0,0,0,1,0.2546823,0,0,0.7453177,0,132.68491,33.792496,0,0,98.89241,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0,2.0090401,25.385227,0,0,0,6.37115,0,0,52.929554,0,71.895454,3.75808,0,25.385227,0,11.614578,0,52.929554,0,66.652031,20.23,0.7642045,4.1699252,2.0374763,6.0213828,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,84,10,42
ClC=1C(=O)N(c2ccccc2)N=CC=1N,chloridazon,,3.6700001,1698-60-8,29.216345,1,1,0,0,2,0,6,0,23,1,3,15,9,42.067757,1.8290329,0,0,10,1,0,8,0,3,1,0,0,1.9779338,-2.3008947,-0.60943824,0.66223341,2.3003445,-2.4617977,-0.49906287,0.76574427,2.3550777,-1.951584,-0.46237627,0.81739068,2.6371691,11.443656,1,0.0625,6,24,3,16,1,1,0.0625,15,0,10.836499,8.4780207,5.4641018,6.5520415,7.1983771,4.6645174,2.6993587,3.8914115,0,0,0.89117718,8,0,-0.80057657,-0.43302727,0.07432273,2.1911747,-1.3395736,-0.32303134,0.16116536,2.2782176,-0.43944484,-0.20472042,0.2299622,2.5122857,4.8764291,5.8623958,2.3324552,2.3582525,2.3582525,-3.2435932,0,6.9470263,5.8683395,0,14,14,1,0,11.484375,4.8884296,2.3971462,8.1933174,3.3946741,1.6280079,1.8542428,4,2,1,0,2.3380001,-2.96262,5.7776251,0,1,12,1,2,1,0,0,0,0.79135382,-0.79135382,0.36897027,0.33383676,79.042473,6.6995511,31.518805,0,0,12.949531,0,0,47.324436,0,9.4210396,0,13.566921,0,0.8677634,0.35064548,0.067657761,0.13223661,0.64935452,0.064578861,174.0063,70.312393,13.566921,26.516451,130.21036,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,200.52275,0,0,0,200.52275,0,4,0,2,0,0,0.60000002,1.4281,35.898979,5.2587838,41.076572,0,0,22.920362,0,88.215919,0,41.905392,5.9486399,23.862217,16.663008,3.0017917,6.2573543,35.653934,88.215919,5.2587838,56.363003,58.689999,0.59002918,5,2.7116613,7.5205631,200.52275,239.66389,22.987961,0,0,17.742489,126.54327,33.249039,40.73045,221.64699,352,23,76
Clc1c(C)cc(Cl)cc1,2 5-Dichlorotoluene,,4.3800001,19398-61-9,20.680758,0,0,1,1,0,0,6,0,15,0,0,9,9,21.442099,1.4294733,0,0,7,2,0,6,0,0,0,0,0,2.4091668,-2.2572639,-0.5867855,0.59797496,2.2317455,-2.0945024,-0.30565786,0.87787575,2.4181676,-1.9707915,-0.29725188,0.88770723,2.5428038,7.3992419,0,0,6,15,0,9,1,0,0,9,0,6.8533711,6.4998379,4.2320509,4.8533711,4.1983771,3.3719273,2.2380338,3.0436769,0,0,0.92523909,5,0,-0.74028617,-0.37224776,0.030381512,1.9690807,-0.60080552,-0.13232957,0.33974203,2.1863456,-0.47873318,-0.097392455,0.34541565,2.2898719,0.55062932,1.1971015,1.1971015,3.4098148,3.4098148,-3.0753424,0,3.4923177,3.9493744,0,14,14,1,0,7.1111112,2.7222223,1.704142,7.4548569,2.872211,1.809127,2.3791022,0,0,1,0,3.4230001,-3.0139301,4.1230178,0,1,6,1,1,0,0,0,0,0.17525753,-0.17525753,0.32758278,0.47114667,76.833931,9.0394926,0,0,0,0,0,2.2085397,59.163895,0,0,0,0,0,1,0.41680244,0,0,0.58319753,0,147.24586,61.372433,0,0,85.873428,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,147.24586,0,0,0,147.24586,0,3,0,1,0,0,0,3.30182,0,0,0,0,3.185575,0,7.0012131,52.929554,0,111.62331,4.1199002,0,0,0,10.186788,0,52.929554,0,111.62331,0,0.7642045,4.1699252,2.0374763,6.0213828,147.24586,167.50589,0,0,0,0,147.24586,0,0,161.03099,84,10,42
S=C1NC=CN1,2-mercaptoimidazole,,2.5999999,872-35-5,13.047172,1,1,0,0,1,0,0,0,10,2,3,6,2,18.464394,1.8464394,0,0,3,0,0,4,0,2,0,0,1,2.2757349,-2.1513507,-0.65661633,0.57634777,2.204896,-2.4343903,-0.58985484,0.69032258,2.1169369,-1.7450877,-0.4683513,0.80990028,2.595505,6.832828,0,0,0,10,2,6,0,0,0,8,0,4.4057775,3.8794453,1.6547005,1.9915638,2.8938468,2.023056,0.33333334,0.5,0,0,0.9530943,3,0,-0.83296579,-0.40122288,0.10301487,1.6926696,-1.1780216,-0.41236255,0.26511294,1.6797557,-0.43088725,-0.18960188,0.38721666,2.057184,1.9171114,4.7970896,0.81940383,0.38652006,0.38652006,-0.90160328,0,2.4384968,2.6659999,0,14,14,1,0,4.1666665,1.6326531,0.97959185,3.332098,1.2355577,0.70068419,0.68616652,2,2,1,0,-0.67699999,-1.00913,2.6387651,0,1,5,1,1,0,0,0,0,0.33118382,-0.33118382,0.37140873,0.5,13.166624,40.59901,31.384512,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.11775493,0,0,0.88224506,0,96.515297,11.365152,0,0,85.150146,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.515297,0,0,0,96.515297,0,2,0,1,0,0,0.83333331,-0.0647,36.0215,0.28452146,0,0,0,0,0,34.428715,0,45.192028,2.8010399,0,0,36.0215,0,0,34.428715,0.28452146,45.192028,56.150002,0.91829586,3.5849626,1.4294733,4.7962174,96.515297,100.84312,31.384512,0,0,11.365152,40.59901,13.166624,42.749664,100.145,26,2,26
Clc1c(Cl)cc(Cl)cc1Cl,1 2 3 5-tetrachlorobenzene,,4.79,634-90-2,20.613586,0,0,1,1,0,0,6,0,12,0,0,10,10,17.509775,1.4591479,0,0,6,4,0,2,0,0,0,0,0,2.5427721,-2.0877488,-0.68335372,0.65895748,2.1295772,-1.8529297,-0.28910899,1.0752159,2.39364,-1.7508411,-0.28812945,1.0675554,2.4772177,3.8664141,0,0,6,12,0,10,1,0,0,6,0,7.7236147,7.6902742,3.1547005,3.7236147,4.6090608,3.9224873,1.6547005,2.2996597,0,0,1.1450063,5,0,-0.68969858,-0.4129003,0.027400391,1.8431884,-0.49484342,-0.10076986,0.53549767,2.1363926,-0.37166417,-0.073100455,0.47790259,2.2024791,1.0621281,0.53173661,0.53173661,4.5739636,4.5739636,-4.210741,0,3.893327,4.3580837,0,14,14,1,0,8.1000004,2.9387755,1.75,11.139882,4.1908894,2.569701,4.6686015,0,0,1,0,4.3439999,-4.3220401,4.5028396,0,1,6,1,1,0,0,0,0,0.32529017,-0.32529017,0.24215809,0.25266334,31.616989,18.078985,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.70423245,0,0,0.29576755,0,168.02376,118.32779,0,0,49.695976,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.02376,0,0,0,168.02376,0,3,0,1,0,0,1,4.3002,0,0,0,0,0,0,14.002426,35.286369,0,156.59457,4.6482,0,0,0,14.002426,0,35.286369,0,156.59457,0,0.72192812,4.321928,2.0634208,6.3502398,168.02376,186.79199,0,0,0,0,168.02376,0,0,215.894,110,13,48
Oc1c(C)c(C)ccc1,2 3-dimethylphenol,,4.3099999,526-75-0,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4796133,-2.349354,-0.47126949,0.5329302,2.3045938,-2.1916854,-0.37153846,0.60219949,2.4772997,-2.0616279,-0.30877945,0.68615687,2.6030979,10.93207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.6792645,5.2320509,5.8533711,4.2152143,2.9676237,2.7440169,3.6378639,0,0,0.72174352,4,0,-0.76480979,-0.33437595,0.032722127,2.1250751,-0.76192892,-0.22140397,0.054548595,2.2987244,-0.47909242,-0.16941959,0.14877781,2.4108169,0.87373251,3.4429064,1.6521851,2.0756934,2.0753577,-1.8069288,0,3.2519536,3.742332,-0.002575749,9.5879765,14,1.0180898,0.001537552,7.1111112,2.7222223,1.4693878,5.2900672,1.9397933,1.0037421,1.1401819,1,1,1,0,2.1900001,-1.65732,3.7969079,0,1,6,1,1,0,0,0,0,0.2189896,-0.2189896,0.57806164,0.86897945,90.433891,0,8.458519,0,0,0,0,20.225574,0,0,13.566921,0,0,0,1,0.2546823,0,0,0.7453177,0,132.68491,33.792496,0,0,98.89241,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0,2.0090401,25.385227,0,0,0,6.37115,0,0,52.929554,0,71.895454,3.75808,0,25.385227,0,11.614578,0,52.929554,0,66.652031,20.23,0.7642045,4.1699252,1.9031855,6.0367746,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,82,11,42
O=C(O)Cc1ccc(CCCCCC)cc1,4-n-hexylphenylethanoic acid,,4.6399999,14377-22-1,39.579861,0,0,1,2,2,0,6,0,36,2,4,16,13,44.375771,1.2326603,0,0,14,0,0,20,0,0,2,0,0,2.0397079,-2.6612244,-0.56478214,0.540151,2.5945385,-2.5072248,-0.50784039,0.53463477,2.7535527,-2.4082332,-0.37261271,0.68227106,2.8506999,22.82214,7,0.4375,6,36,1,16,6,7,0.4375,29,0,11.803119,9.9075041,9.052042,9.8031187,7.7195454,6.0168653,5.5891342,6.5648446,0,0,0.73169494,12,0,-0.80060655,-0.40502626,0.086297691,2.4719777,-0.88940901,-0.27709904,0.080415763,2.5987849,-0.53169489,-0.22394753,0.200197,2.7246702,2.2444408,5.7690921,2.9181173,4.3269577,4.4371352,-4.7199578,0,4.0194964,6.5819712,-0.99424338,4.7626758,14,1.0360644,3.0746613,14.0625,8.1440439,6.3699999,11.292948,6.4366078,4.9744067,4.5430174,2,1,1,0,4.2119999,-4.4657698,6.7055092,0,1,6,1,1,7,0,0,0,0.46190482,-0.46190482,0.66211003,0.56554258,108.45092,0,15.808495,0,0,0,14.708499,67.651054,0,13.566921,0,0,13.566921,0,0.87903708,0.40549201,0.058039606,0.12096291,0.59450799,0.062923305,205.4774,94.784897,13.566921,28.275419,138.96791,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,233.75282,0,0,0,233.75282,0,6,0,1,0,0,0.75,3.43644,0,7.7454643,23.862217,25.385227,6.37115,37.736813,0,70.572739,75.473625,33.326015,6.5627799,23.862217,0,25.385227,6.37115,0,183.78317,7.7454643,33.326015,37.299999,0.54356444,5,3.3346307,7.6277895,233.75282,273.54568,0,0,0,0,191.91048,14.708499,27.133842,220.312,551,17,70
O=C(O)CCCCC,n-hexanoic acid,,3.1500001,142-62-1,20.165516,1,0,0,1,2,0,0,0,20,2,4,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.7370529,-2.6165919,-0.33624694,0.31047332,2.5808623,-2.4799213,-0.27670753,0.30315164,2.7242286,-2.3753994,-0.16735965,0.42283043,2.8208926,14.076484,4,0.5714286,0,19,1,7,5,4,0.5714286,18,0,6.4057775,5.1838889,4.3284273,4.4057775,3.7700555,2.9883912,2.5606601,2.615355,0,0,0.78055644,6,0,-0.79565233,-0.33491322,0.017150979,2.1672609,-0.87253088,-0.21642041,0.012818721,2.277194,-0.53048742,-0.17339982,0.11755919,2.3759241,2.2713914,4.7200155,1.9127855,1.4301628,1.5096186,-1.0905768,0,0.95450425,3.2146695,-0.99026549,4.9925618,14,1.056306,2.7614822,8,5.1428571,7.1999998,7.054143,4.4425101,6.10812,3.9172628,2,1,1,0,1.722,-1.34117,3.2791646,0,1,0,1,0,4,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,76.833931,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.78975004,0.20176145,0.10088073,0.21024998,0.79823858,0.10936926,106.20935,27.133842,13.566921,28.275419,107.35093,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,0,0,0,0,0,1.6513,0,7.7454643,23.862217,25.385227,0,0,0,0,75.473625,33.326015,3.1777799,23.862217,0,25.385227,0,0,75.473625,7.7454643,33.326015,37.299999,0.75787848,3.8073549,2.4620872,5.5870352,134.48477,133.32027,0,0,0,0,92.642426,14.708499,27.133842,116.16,79,5,28
BrCCc1ccccc1,(2-bromoethyl)benzene,,5.4200001,103-63-9,23.131138,1,1,0,0,0,0,6,0,18,0,0,9,9,22.529325,1.2516291,0,1,8,0,0,9,0,0,0,0,0,2.1212187,-2.4058805,-0.56080472,0.61921346,2.3796585,-2.3753033,-0.45692915,0.72119308,2.4494662,-2.12556,-0.42658553,0.76119679,2.6790931,11.128863,2,0.22222222,6,18,0,9,3,2,0.22222222,12,0,6.5270977,6.764926,4.8009648,5.5270977,4.4318519,4.152967,2.7642369,3.7247448,0,0,0.97687477,6,0,-0.76353735,-0.35536599,0.065570951,2.0776496,-0.79791373,-0.23566803,0.19588192,2.2227347,-0.49049997,-0.19209781,0.23401299,2.384311,0.34403315,1.9275756,1.9275756,3.1089582,3.1089582,-2.7117269,0,3.0649536,4.1371193,0,14,14,1,0,7.1111112,3.9200001,2.3801653,7.109601,3.9190531,2.3795238,3.0958781,0,0,1,0,2.9260001,-2.5134399,4.4050217,1,1,6,1,1,2,0,0,0,0.11086226,-0.11086226,0.65200704,0.72537625,15.808495,15.852162,0,0,0,0,0,81.251015,43.624847,0,0,0,0,0,1,0.79774266,0,0,0.20225732,0,156.53651,124.87586,0,0,31.660658,0,0.5,1,0,0,0,0,1,0,0,0,1,0,156.53651,0,0,0,156.53651,0,3,1,1,0,0,1,2.62397,0,0,0,18.737934,3.185575,18.868406,0,88.215919,0,45.954094,4.3940001,0,0,0,3.185575,0,107.08433,18.737934,45.954094,0,0.7642045,4.1699252,2.3334491,5.9761019,156.53651,180.15819,0,0,0,0,156.53651,0,0,185.064,94,8,38
Clc1ccc(OC)cc1,4-chloro-anisole,,4.6100001,623-12-1,19.969551,1,1,0,0,1,0,6,0,16,0,1,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.2327912,-2.242857,-0.63997096,0.60007465,2.1856635,-2.2433977,-0.53807992,0.80591482,2.3666315,-1.9601036,-0.36224356,0.85431087,2.4870896,9.9884491,1,0.11111111,6,16,0,9,1,1,0.11111111,10,0,6.6902347,5.8515429,4.309401,4.9831276,4.3256984,3.0006864,1.8213673,2.6329932,0,0,0.85098946,6,0,-0.78893179,-0.37801966,0.017963169,1.944782,-0.88672799,-0.26386139,0.16445385,2.146251,-0.48331982,-0.19710077,0.19305076,2.247684,1.2621653,2.4238265,2.4238265,2.4087272,2.4087272,-2.242794,0,3.460053,3.7205136,0,14,14,1,0,7.1111112,3.2396693,2,6.310812,2.8272245,1.7172463,1.9824536,1,0,1,0,2.454,-2.1695499,3.8893211,0,1,6,1,1,1,0,0,0,0.40992692,-0.40992692,0.44189972,0.79937208,63.233978,12.978266,0,35.658428,0,0,0,0,29.581947,0,0,0,0,2.503756,0.98260754,0.22288491,0.017392464,0.017392464,0.77711511,0,141.45262,32.085705,2.503756,2.503756,111.87067,0,0.5,1,0,0,0,0,1,0,0,0,1,0,143.95638,0,0,0,143.95638,0,3,0,1,0,0,1,2.3485999,10.999887,0,0,0,0,35.383869,3.5006065,70.572739,0,44.392071,3.8004,0,10.999887,0,8.7440348,0,70.572739,0,74.532509,9.2299995,0.7642045,4.1699252,2.2501361,5.9860415,143.95638,159.26048,2.503756,0,0,0,141.45262,0,2.503756,142.58499,90,9,40
Fc1ccc(C(=O)O)cc1,4-Fluorobenzoic acid,,4.3899999,456-22-4,17.814964,1,1,0,0,2,0,6,0,15,2,4,10,7,25.342234,1.6894822,0,0,7,0,1,5,0,0,2,0,0,2.3101141,-2.1387479,-0.64731956,0.68122798,2.1815917,-2.1100173,-0.53844631,0.8084963,2.2576365,-1.8475577,-0.46555173,0.83218861,2.472306,7.6270351,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,5.0428276,3.809401,4.5604777,4.6983771,2.6880803,2.0713673,2.9663265,0,0,0.90080816,6,0,-0.70597446,-0.44709918,0.11224816,1.959313,-0.85415035,-0.31214628,0.22895479,2.0453751,-0.40573141,-0.22442247,0.21901943,2.2344239,2.6693251,5.285675,2.4476423,1.151463,1.4324013,-1.6386769,0,4.3606024,3.4872365,-0.9959709,4.6069608,14,1.0265855,3.2873797,8.1000004,3.4082839,2.2857144,5.4760385,2.1897676,1.4077512,1.1991251,2,1,1,0,1.7359999,-1.64926,3.4985328,0,1,6,1,1,1,0,0,0,0.60507077,-0.60507077,0.53588343,0.42410102,63.233978,2.2085397,9.0208454,0,0,0,14.708499,0,0,13.566921,0,11.908636,13.566921,0,0.68658686,0.30450943,0.19869506,0.31341311,0.69549054,0.11471805,88.030281,39.042477,25.475557,40.184055,89.17186,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,128.21434,0,0,0,128.21434,0,3,0,1,0,0,0.69999999,1.5239,0,7.7454643,9.1210184,25.385227,27.047791,0,0,70.572739,0,14.960114,3.3359301,23.862217,14.960114,34.506245,3.185575,0,70.572739,7.7454643,0,37.299999,0.72192812,4.321928,2.3442218,6.3056221,128.21434,149.94646,0,0,0,0,86.372002,14.708499,27.133842,140.11299,120,11,46
N(CC)c1ccccc1,N-ethylaniline,,4.1399999,103-69-5,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.1212187,-2.4698632,-0.59942842,0.65819108,2.3751261,-2.4959524,-0.49460161,0.759826,2.4254,-2.1781077,-0.46118912,0.80331796,2.6704874,12.685277,2,0.22222222,6,20,0,9,2,2,0.22222222,14,0,6.5270977,5.5938582,5.0938582,5.8199911,4.4318519,3.2213438,2.6177905,3.5236034,0,0,0.68542677,6,0,-0.83130819,-0.3672564,0.073591515,2.0877941,-0.98122102,-0.24625957,0.15663742,2.2291784,-0.50698292,-0.20343587,0.18079732,2.3872774,1.0642954,2.7489743,1.5823461,1.8826894,1.8826894,-1.8070453,0,3.3093789,3.9018764,0,14,14,1,0,7.1111112,3.9200001,2.3801653,4.9395695,2.5804763,1.4858894,1.4162713,1,1,1,0,1.8940001,-1.50855,3.9826026,0,1,6,1,1,2,0,0,0,0.19285344,-0.19285344,0.48842099,1,108.45092,26.999058,0,0,0,0,0,0,0,0,5.6825762,0,0,0,1,0.040264104,0,0,0.95973587,0,141.13255,5.6825762,0,0,135.44998,0,0.5,1,0,0,0,0,1,0,0,0,1,0,141.13255,0,0,0,141.13255,0,3,0,1,0,0,1,2.1184001,0,18.01075,0,18.439579,0,0,0,88.215919,0,36.082764,4.0605698,0,0,0,0,20.767498,88.215919,18.439579,33.326015,12.03,0.7642045,4.1699252,2.3334491,5.9761019,141.13255,160.62254,0,0,0,5.6825762,135.44998,0,5.6825762,121.183,94,8,38
Clc1c(O)c(Cl)cc(Cl)c1,2 4 6-Trichlorophenol,,4.3299999,1988/6/2,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5427721,-2.1171465,-0.67253357,0.67739183,2.1467197,-1.8985258,-0.33550924,1.007872,2.4187088,-1.7927182,-0.32925081,1.0203836,2.4785147,4.5396209,0,0,6,13,0,10,1,0,0,7,0,7.7236147,7.0035944,3.1547005,3.7236147,4.6090608,3.5791476,1.6547005,2.2996597,0,0,1.1112119,5,0,-0.74759185,-0.40496871,0.041665427,1.8808463,-0.76164693,-0.12002235,0.45367905,2.1621792,-0.42523336,-0.085293293,0.4254207,2.2166567,1.6933333,2.4029794,0.62145823,3.4150465,3.4310479,-3.2741954,0,3.868017,4.130157,-0.066897795,8.1445169,14,1.2783109,0.041278768,8.1000004,2.9387755,1.75,9.73248,3.6074834,2.1858258,3.5109761,1,1,1,0,3.444,-3.2258,4.2505817,0,1,6,1,1,0,0,0,0,0.43043157,-0.43043157,0.352797,0.43716878,31.616989,13.559239,0,8.458519,0,0,0,0,88.745842,0,13.566921,0,0,0,1,0.65607178,0,0,0.34392822,0,155.94751,102.31276,0,0,53.634747,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.94751,0,0,0,155.94751,0,3,0,1,0,0,0,3.3524001,25.385227,0,0,0,0,0,10.50182,35.286369,0,122.68936,4.3136802,0,25.385227,0,15.745248,0,35.286369,0,117.44593,20.23,0.72192812,4.321928,2.0634208,6.3502398,155.94751,174.96573,0,0,0,0,142.38058,0,13.566921,197.448,110,13,48
BrC(C(=O)OCC)CCC,Ethyl-2-bromovalerate,,4.1900001,615-83-8,25.642309,1,0,0,1,1,0,0,0,23,0,1,10,7,34.284725,1.4906402,0,1,7,0,0,13,0,0,2,0,0,3.3971822,-2.5617352,-0.15724486,0.046891384,2.5678604,-2.5277569,-0.018586595,0.3098017,2.6538303,-2.3201027,0.066837795,0.33355176,2.8212066,18.37569,4,0.44444445,0,22,1,9,4,5,0.55555558,21,0,7.9831276,7.9791284,5.1986704,5.276021,4.7187438,4.4419537,2.6111369,2.6557951,1,1,1.0459632,7,0,-0.78448427,-0.31253976,-0.11310862,2.1793389,-0.8911103,-0.19133511,0.035402995,2.2498126,-0.52677274,-0.10546207,0.084369056,2.4228249,2.6445448,3.6560955,3.6560955,2.4373553,2.4373553,-2.1688702,0,0.95519716,4.2691412,0,14,14,1,0,10,5.7600002,4.48,11.625581,6.8157372,5.3777289,7.9236908,2,0,1,0,2.678,-2.46365,4.515203,1,1,0,1,0,4,0,0,0,0.63506818,-0.63506818,0.4442825,0.47354588,90.433891,0,2.2522078,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.83727515,0.3156012,0.08496324,0.16272485,0.68439877,0.077761613,158.36942,59.695526,16.070677,30.779177,129.45306,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,189.14859,0,0,0,189.14859,0,4,1,0,0,0,0.30000001,2.1131001,0,7.7454643,39.142429,20.926258,0,0,0,0,37.736813,112.60612,4.4256001,34.862103,0,0,4.2803254,0,37.736813,28.671722,112.60612,26.299999,0.68007702,4.1699252,2.5456858,6.2970519,189.14859,187.36702,13.566921,0,0,0,158.36942,17.212255,13.566921,209.08299,135,10,38
S=C([S-])N(C)C.S=C([S-])N(C)C.S=C([S-])N(C)C.[Fe+3],Ferbam；ferric dimethyldithiocarbamate,,6.3200002,14484-64-1,56.942272,0,0,1,2,0,6,0,1,37,0,0,19,6,68.897141,1.8620847,0,0,9,0,0,18,0,3,0,0,6,-0.44050187,-2.5021968,-0.020219494,0.039333276,3,-2.544842,-0.0025,0.123,2.231149,-2.140131,0.1057,0.3273026,2.6346841,32.457726,3,0.2,0,33,3,15,2,3,0.2,30,0,15.464102,19.581276,7.5,7.7320509,7.9282031,7.0283365,0,0,0,0,1.0513698,19,0,-1.0331179,-0.28359041,-0.12066672,3.0000141,-0.9579711,-0.037,-0.002508984,1.7336054,-0.49880999,-0.054299999,0.13392057,2.0876796,24.873465,1.0032307,1.0032307,1.8598104,0.90616822,-5.687326,0,3.8540392,11.141649,0.94121844,14,6.8627877,6.4635596,0.67337096,27.360001,16.055555,32,40.858936,24.50079,49.650696,52.688221,3,0,1,0,2.5810001,-7.4429598,11.999968,0,4,0,1,0,0,0,0,0,3.7848542,-3.7848542,0.79263294,0.20086361,0,297.55029,0,0,0,0,36.316814,0,0,0,0,31.955023,0,94.153534,0.64688271,0.27416354,0.27416354,0.35311732,0.72583646,0.078953773,297.55029,126.10856,126.10856,162.42537,333.86713,36.316814,0,0,0,0,0,0,1,0,0,0,1,0,459.97568,0,0,0,459.97568,0,19,1,0,0,0,0.84210527,1.1368999,0,9.372942,174.63814,0,0,197.38312,0,0,0,135.57608,10.0953,36.316811,9.372942,0,0,0,0,0,471.28055,105.99,0.41301778,4.9068904,1.2434734,8.1402302,459.97568,378.89713,188.30707,188.30707,36.316814,0,203.39676,31.955023,188.30707,416.505,2481,12,66
Clc1cc(Cl)cc([N+](=O)[O-])c1,3 5-Dichloronitrobenzene,,4.02,618-62-2,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.4734974,-2.0875647,-0.62791032,0.6353808,2.2139418,-1.9753084,-0.2932035,0.98099029,2.37713,-1.8329383,-0.29032862,0.9867366,2.4731967,5.3756208,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,6.7635479,3.2320509,3.8533711,5.0922241,3.4546993,1.7320508,2.4494898,0,0,1.0747631,5,0,-0.68334866,-0.41020435,0.033104874,1.9656631,-0.80904591,-0.12434078,0.39622337,2.1496768,-0.49105164,-0.077098772,0.4150278,2.2414761,3.3783722,1.8595477,1.8595477,3.318634,3.318634,-3.3775976,0,4.6943278,4.178678,0,14,14,1,0,9.090909,3.5999999,2.5,8.551239,3.3638031,2.3221629,2.6149712,3,0,1,0,3.1359999,-3.6436901,4.2101207,1,1,6,1,1,1,0,0,0,0.68061334,-0.68061334,0.42568946,0.37950632,15.808495,44.684517,0,0,0,6.6995511,0,0,59.163895,0,0,0,33.931049,0,0.74651426,0.58079976,0.21168867,0.25348577,0.41920024,0.04179709,119.65691,93.09494,33.931049,40.6306,67.192558,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,160.28751,0,0,0,160.28751,0,3,1,1,0,0,0,2.9015999,0,7.0856161,0,50.935009,0,0,7.0012131,52.929554,0,81.054039,4.3116398,7.0856161,0,50.935009,7.0012131,2.7567475,52.929554,0,78.297287,45.82,0.68403846,4.4594316,2.2633255,6.6190095,160.28751,175.8313,0,0,0,0,126.35645,33.931049,0,192.00099,150,13,52
O=[N+]([O-])c1c(O)ccc(N)c1,4-amino-2-nitrophenol,,3.5599999,119-34-6,19.166758,1,1,0,0,1,0,6,0,17,2,3,11,7,31.712431,1.8654372,0,0,6,0,0,6,0,2,3,0,0,2.5185201,-2.1982603,-0.60048771,0.67967945,2.2506015,-2.324501,-0.50781047,0.69358504,2.4108627,-1.9046507,-0.42171001,0.83777177,2.512527,7.155242,1,0.090909094,6,17,1,11,0,1,0.090909094,10,0,8.4307213,5.5203247,3.2320509,3.8533711,5.1090608,2.839071,1.7380339,2.4663265,0,0,0.9556331,5,0,-0.8099454,-0.44546172,0.13109572,2.063976,-1.3342887,-0.24679874,0.13077193,2.2122219,-0.49091721,-0.19908391,0.27036226,2.3192263,4.6441951,6.4189301,1.5001726,0.78898561,0.73693502,-1.4006768,0,4.6730103,3.8785923,-0.37462315,7.2225471,14,1.9374456,0.27984023,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,5,3,1,0,0.89600003,-1.53404,3.6846206,1,1,6,1,1,1,0,0,0,0.80015051,-0.80015051,0.39232868,0.32274243,31.616989,26.536079,0,8.458519,0,0,6.6995511,0,0,17.742489,13.566921,0,33.931049,0,0.70674753,0.47087482,0.24489827,0.29325247,0.52912515,0.048354197,97.920998,65.240456,33.931049,40.6306,73.311142,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,138.55161,0,0,0,138.55161,0,3,1,1,0,0,0,0.88260001,58.282413,7.0856161,0,50.935009,0,0,0,52.929554,0,10.756924,3.9173601,7.0856161,25.385227,50.935009,5.2434282,5.513495,85.826744,0,0,92.07,0.68403846,4.4594316,2.2397416,6.6242061,138.55161,154.95172,0,0,0,17.742489,73.311142,33.931049,31.30941,154.125,148,14,52
O=[N+]([O-])c1ccc([N+](=O)[O-])cc1,1 4-Dinitrobenzene,,5.9099998,100-25-4,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.3313606,-2.0875547,-0.61794138,0.72624457,2.2655256,-2.0335915,-0.53807992,0.80591482,2.3630364,-1.8842336,-0.49986199,0.85431087,2.4699974,6.8848281,2,0.16666667,6,16,2,12,0,2,0.16666667,8,0,9.1378279,5.8368216,3.309401,3.9831276,5.6090608,2.9988775,1.8213673,2.6329932,0,0,0.99518037,7,0,-0.67589551,-0.41832957,0.096510664,2.0644827,-0.81049097,-0.26386139,0.16445385,2.1626878,-0.49533585,-0.21605732,0.19305076,2.2779021,5.7406435,3.6964018,3.6964018,1.8786064,1.8786064,-2.4400675,0,5.438344,3.9916205,0,14,14,1,0,10.083333,4.296875,2.7777777,6.6615434,2.7178416,1.6972353,1.5087517,6,0,1,0,1.776,-2.9653399,3.7676835,1,1,6,1,1,2,0,0,0,1.0331905,-1.0331905,0.27917746,0.25,0,71.290047,0,0,0,13.399102,0,0,0,0,0,0,67.862099,0,0.46731868,0.44484788,0.44484788,0.53268135,0.55515212,0.087833449,71.290047,67.862099,67.862099,81.2612,84.689148,13.399102,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,152.55124,0,0,0,152.55124,0,4,0,1,0,0,1,1.503,0,14.171232,0,101.87002,0,0,0,70.572739,0,5.513495,3.97508,14.171232,0,101.87002,0,5.513495,70.572739,0,0,91.639999,0.65002245,4.5849624,2.6133058,6.8320513,152.55124,164.87062,0,0,0,0,84.689148,67.862099,0,168.108,206,15,56
C(C)c1c(CC)nccn1,2 3-diethylpyrazine,,3,15707-24-1,24.281515,1,1,0,0,2,0,6,0,22,0,2,10,8,29.087946,1.3221793,0,0,8,0,0,12,0,2,0,0,0,2.3848798,-2.4460094,-0.29617125,0.23486653,2.432332,-2.3841546,-0.27133784,0.25004458,2.5016882,-2.2035661,-0.092851959,0.46121079,2.6802843,15.758484,2,0.2,6,22,0,10,2,2,0.2,16,0,7.3973413,6.4633412,5.5689139,5.9831276,4.8805399,3.6682651,2.7046537,3.0640435,0,0,0.71724766,5,0,-0.76156539,-0.27188098,-0.12739237,2.1907983,-0.74701524,-0.21794724,-0.037,2.2549579,-0.51775134,-0.13317625,0.061364096,2.4399168,4.0010667,2.8759475,2.8759475,1.328737,1.330354,-1.7876419,0,3.0612311,4.2004886,0.003804724,14,9.4180212,1.0253105,0.002272568,8.1000004,4,1.9911112,6.0561275,2.8817635,1.3911766,1.7452327,2,0,1,0,1.78713,0.10108,4.2649245,0,1,6,1,1,2,0,0,0,0.49068233,-0.49068233,0.24265237,0.5,90.433891,13.399102,40.59901,0,0,0,0,0,0,0,0,11.365152,0,0,0.9270516,0.072948396,0.072948396,0.072948396,0.9270516,0,144.43201,11.365152,11.365152,11.365152,144.43201,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.79715,0,0,0,155.79715,0,3,0,1,0,0,0.2,1.6013401,0,33.57106,0,0,5.513495,37.736813,0,34.428715,0,66.652031,4.0788002,0,33.57106,0,5.513495,0,72.165527,0,66.652031,25.780001,0.72192812,4.321928,2.2026694,6.3328643,155.79715,173.0253,11.365152,0,0,0,144.43201,0,11.365152,136.198,117,12,44
Clc1c(Cl)c(Cl)c(O)c(Cl)c1Cl,Pentachlorophenol,,5.48,87-86-5,22.928793,0,0,1,1,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,0,6,5,0,1,0,0,1,0,0,2.8055034,-2.0916369,-0.7025851,0.64664632,2.1755345,-1.8585424,-0.14165232,1.2108802,2.4684286,-1.7632357,-0.16316724,1.1909693,2.5102179,3.193207,0,0,6,13,0,12,1,0,0,7,0,9.4641018,9.1166811,3,3.4641016,5.4641018,4.5583405,1.5,2,0,0,1.2469728,5,0,-0.74613202,-0.42088753,-0.009828062,1.9035548,-0.76157892,-0.041689668,0.66552299,2.2284169,-0.42520386,0.082133621,0.5794028,2.2595592,2.207268,1.8034874,0,4.7951612,4.8188381,-4.6647096,0,4.2069626,4.9849186,-0.074695863,8.092988,14,1.304239,0.046281938,10.083333,3.3950617,1.5625,14.64642,5.1014757,2.4104257,6.2265296,1,1,1,0,4.546,-4.6943798,5.0624981,0,1,6,1,1,0,1,0,0,0.58761287,-0.58761287,0.26124719,0.32013345,0,22.598732,0,8.458519,0,0,0,0,147.90973,0,13.566921,0,0,0,1,0.83869207,0,0,0.16130796,0,192.53391,161.47665,0,0,31.057251,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,192.53391,0,0,0,192.53391,0,4,0,1,0,0,0,4.6592002,25.385227,0,0,0,0,0,17.503033,0,0,200.98665,5.31568,0,25.385227,0,22.74646,0,0,0,195.74323,20.23,0.65002245,4.5849624,2.1339197,6.9102907,192.53391,212.7793,0,0,0,0,178.96698,0,13.566921,266.33798,174,21,60
O=C(OC)c1ccc(C)cc1,methyl-4-methylbenzoate,,5.0100002,99-75-2,24.111931,1,1,0,0,1,0,6,0,21,0,1,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.3070953,-2.2877245,-0.37831864,0.26847756,2.2631819,-2.2586718,-0.1519838,0.35388848,2.3789556,-2.0000448,-0.13105564,0.41712689,2.5599303,13.80607,1,0.090909094,6,21,1,11,1,2,0.18181819,14,0,8.2675848,6.6258979,5.809401,6.5604777,5.236382,3.3878639,2.5713673,3.5436769,0,0,0.75937784,7,0,-0.76185077,-0.39730701,-0.044529844,2.1120558,-0.83110964,-0.22074497,0.030151285,2.2145457,-0.48255089,-0.15810156,0.052746736,2.3959279,2.4126344,3.9600887,3.9600887,2.3286948,2.3286948,-2.2654717,0,4.2134967,4.336091,0,14,14,1,0,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,2,0,1,0,2.145,-2.24053,4.4070063,0,1,6,1,1,1,0,0,0,0.58448678,-0.58448678,0.50610954,0.50524706,61.02544,2.2085397,0,35.658428,0,14.708499,0,33.825527,0,0,0,0,16.070677,0,0.81174481,0.30518097,0.098293334,0.18825516,0.69481903,0.089961827,132.71794,49.896206,16.070677,30.779177,113.60091,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,0.18181819,1.78162,0,7.7454643,10.999887,0,30.233366,35.383869,0,70.572739,0,33.326015,4.2518501,34.862103,0,0,6.37115,0,70.572739,7.7454643,68.709885,26.299999,0.68403846,4.4594316,2.5117786,6.5841622,163.49712,184.48918,13.566921,0,0,0,132.71794,17.212255,13.566921,150.177,160,13,50
OCCC,1-propanol,,0.83999997,71-23-8,11.416344,1,1,0,0,1,0,0,0,12,1,2,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,1,0,0,1.9747449,-2.4910085,-0.22094086,0.29043701,2.4479842,-2.4541495,-0.17216027,0.2762987,2.5271406,-2.258446,-0.12633213,0.35361892,2.6769664,8.745656,1,0.33333334,0,11,0,3,3,1,0.33333334,11,0,3.4142137,2.8614271,2.4142137,2.4142137,1.9142135,1.5233345,1.2071068,1.2071068,0,0,0.73639923,3,0,-0.80282605,-0.23101611,-0.005909198,1.8087028,-0.8736071,-0.14917958,-0.024759943,1.8745154,-0.52601194,-0.1267231,0.046271637,2.0066707,1.3344746,2.1494431,1.056484,0.40139291,0.40139291,-0.13439853,0,0,1.7130842,0,14,14,1,0,4,3,4,4,3,4,3,1,1,1,0,0.551,0.083020002,1.7979497,0,1,0,1,0,1,0,0,0,0.22042599,-0.22042599,0.82614321,1,45.216946,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.8321805,0.1678195,0.1678195,0.1678195,0.8321805,0,67.275421,13.566921,13.566921,13.566921,67.275421,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,2,0,0,0,0,1,0.38870001,25.385227,0,0,20.926258,0,0,0,0,18.868406,33.326015,1.73768,0,25.385227,0,0,0,18.868406,20.926258,33.326015,20.23,0.95443398,2.5849626,1.4591479,3.4464393,80.842339,70.657326,0,0,0,0,67.275421,0,13.566921,60.095997,10,1,10
Clc1cc(N)ccc1,3-Chloroaniline,,3.3800001,108-42-9,17.840757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.3050578,-2.2093868,-0.62121874,0.64575297,2.1341796,-2.323391,-0.41410151,0.89879453,2.3358271,-1.8559922,-0.39333308,0.91435325,2.4871807,6.319242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.0206447,3.309401,3.9831276,3.7876937,2.6769891,1.8213673,2.6329932,0,0,0.8685075,4,0,-0.81211811,-0.3842454,0.056281921,1.8960124,-1.3342338,-0.19351497,0.32369754,2.097697,-0.40624824,-0.15727587,0.33337432,2.2252753,1.2817072,3.1082101,0.56291771,1.8881701,1.8881701,-1.8870821,0,3.5278513,3.4270651,0,14,14,1,0,6.125,2.52,1.8,4.9640274,1.9722414,1.3659465,1.2237825,1,2,1,0,1.863,-1.84005,3.5084054,1,1,6,1,1,0,0,0,0,0.18258086,-0.18258086,0.38817909,0.54973215,63.233978,11.219297,0,0,0,0,0,0,29.581947,17.742489,0,0,0,0,1,0.38861328,0,0,0.61138672,0,121.77771,47.324436,0,0,74.453278,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,121.77771,0,0,0,121.77771,0,3,0,1,0,0,1,1.9222,32.897186,0,0,0,0,0,3.5006065,70.572739,0,41.905392,3.5864401,0,0,0,3.5006065,2.7567475,103.46992,0,39.148643,26.02,0.8112781,4,1.892153,5.6637831,121.77771,139.92509,0,0,0,17.742489,104.03522,0,17.742489,127.574,61,7,36
O=[N+]([O-])c1cc2c([nH]nc2)cc1,5-nitroindazole,,4.98,5401-94-5,20.557964,1,1,0,0,2,0,9,0,17,2,4,12,8,31.470856,1.8512268,0,0,7,0,0,5,0,3,2,0,0,1.9518368,-2.0805159,-0.59484881,0.73095447,2.2256753,-1.9880108,-0.4918212,0.81679058,2.3546357,-1.823604,-0.43162224,0.95312762,2.5040162,7.3820348,1,0.07692308,10,18,1,13,0,1,0.07692308,7,0,8.552042,6.0203247,3.809401,4.5604777,5.7708569,3.3472698,2.0267091,2.8745749,0,0,0.91626328,6,0,-0.83784711,-0.43024129,0.12782918,2.1305447,-0.88926774,-0.28534669,0.2257126,2.2522676,-0.49113035,-0.19405022,0.33703446,2.4125392,4.8330655,5.262949,2.2261641,1.2005478,1.2343018,-2.1522653,0,5.8268757,4.3000813,-4.47E-05,11.266137,12.022326,1.6575469,0.13538022,8.5917158,3.3950617,1.7013233,5.4543533,2.0541711,0.9907282,0.93368125,5,1,1,0,1.742,-2.45783,4.1466889,1,1,10,1,2,1,0,0,0,0.81084365,-0.81084365,0.35541365,0.31855416,18.017035,35.645023,26.999058,0,0,6.6995511,0,0,0,18.842079,0,0,33.931049,0,0.71005851,0.37659103,0.24213323,0.28994149,0.62340897,0.047808249,99.503197,52.773129,33.931049,40.6306,87.360664,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,140.13379,0,0,0,140.13379,0,3,1,2,0,0,0.91666669,1.4711,0,23.748623,16.663008,50.935009,0,0,0,74.861008,0,2.7567475,4.2748098,7.0856161,16.663008,67.598015,0,7.4738488,70.143913,0,0,74.5,0.68129086,4.7004399,2.4308066,6.8576727,140.13379,172.54428,0,0,0,0,87.360664,33.931049,18.842079,163.136,188,15,62
OCCCCCC,1-hexanol,,3.1800001,111-27-3,20.697102,1,0,0,1,1,0,0,0,21,1,2,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,2.4474728,-2.6518385,-0.21592902,0.28565875,2.5932729,-2.5345507,-0.13614866,0.27622575,2.7393668,-2.4060318,-0.12215307,0.35015813,2.8388693,15.304898,4,0.66666669,0,20,0,6,6,4,0.66666669,20,0,5.5355339,4.9827476,4.5355339,4.5355339,3.4142137,3.0233345,2.7071068,2.7071068,0,0,0.6976012,6,0,-0.80255413,-0.22709291,-0.020408893,2.2013202,-0.87370288,-0.12570161,-0.024761001,2.3212845,-0.5313403,-0.12191336,0.04332697,2.4103374,1.332761,2.3307035,1.2337785,1.9364105,1.9364105,-1.1305386,0,0,3.0762413,0,14,14,1,0,7,6,6,7,6,6,6,1,1,1,0,1.877,-1.46264,3.1895673,0,1,0,1,0,4,0,0,0,0.22042599,-0.22042599,0.82614315,1,92.642426,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,1,1.559,25.385227,0,0,20.926258,0,0,0,0,75.473625,33.326015,3.1227801,0,25.385227,0,0,0,75.473625,20.926258,33.326015,20.23,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,102.17699,56,4,22
S(C(=O)N(CCC)CCC)CC,EPTC;S-ethyldipropylthiocarbamate,,3.6500001,759-94-4,33.311066,1,0,0,1,1,0,0,0,31,0,1,12,9,44.340137,1.4303271,0,0,9,0,0,19,0,1,1,0,1,3.735352,-2.6484339,-0.08548826,0.048857328,2.5743923,-2.6750903,0.123,0.123,2.6077247,-2.3757298,0.1057,0.1057,2.8542089,25.988934,6,0.54545456,0,30,1,11,6,7,0.63636363,29,0,9.3973408,9.1157408,7.0355339,7.112884,5.7567487,5.6599045,3.1213202,3.1213202,0,0,0.77647954,7,0,-0.8458221,-0.29418242,-0.11114267,2.371011,-0.95556378,-0.037,-0.037,2.4280496,-0.52522135,-0.054299999,-0.054299999,2.6278608,3.4826767,4.2750726,4.2750726,1.7394197,1.7394197,-2.1594675,0,1.2971328,5.4268894,0,14,14,1,0,12,7.6388888,5.3254437,12.095708,7.7057495,5.3753023,7.7672076,2,0,1,0,3.085,-2.0901301,5.5741653,0,1,0,1,0,6,0,0,0,0.62625754,-0.62625754,0.45395681,0.49721053,119.84234,17.784555,40.59901,0,0,14.925592,0,0,19.760618,0,0,0,13.566921,0,0.87419361,0.14715508,0.059903648,0.12580641,0.85284495,0.065902755,197.98653,33.327538,13.566921,28.492514,193.1515,14.925592,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,226.47903,0,0,0,226.47903,0,4,0,0,0,0,0.83333331,2.9814999,0,6.7482567,0,54.11272,0,0,0,0,37.736813,156.0598,5.5683999,23.862217,3.1243138,0,0,0,37.736813,57.736664,132.19759,20.309999,0.61674827,4.4594316,2.6487327,6.8597155,226.47903,219.1571,13.566921,0,0,0,197.98653,14.925592,13.566921,189.323,220,13,46
Clc1cc(C=O)ccc1,3-Chlorobenzaldehyde,,3.71,587-04-2,18.635965,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,1,0,5,0,0,1,0,0,2.2936482,-2.1452065,-0.62250811,0.64386868,2.1470659,-2.0336163,-0.41572353,0.89649516,2.3045774,-1.8201603,-0.39309645,0.91317499,2.477325,6.8440351,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,5.4288931,3.8867514,4.6902347,4.3256984,2.9126914,2.1100423,3.0412414,0,0,0.87056345,5,0,-0.73167861,-0.38913953,0.05565697,1.91509,-0.77295339,-0.20263104,0.31985879,2.0751433,-0.3947652,-0.16580933,0.33330774,2.2327466,1.8886052,2.3975821,2.3975821,2.52087,2.52087,-2.4296103,0,4.1908078,3.648802,0,14,14,1,0,7.1111112,3.2396693,2,5.6256604,2.478045,1.4803042,1.54896,1,0,1,0,2.4619999,-2.1252799,3.8088472,0,1,6,1,1,1,0,0,0,0.36538747,-0.36538747,0.64090377,0.77491522,65.44252,4.5197463,0,0,22.058474,0,0,0,29.581947,0,0,0,13.566921,0,0.73643929,0.31922019,0.10036961,0.26356068,0.68077981,0.16319108,99.544212,43.148869,13.566921,35.625397,92.020737,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,1,1,0,0,0,2.1524999,0,0,20.14522,0,27.047791,0,3.5006065,70.572739,0,39.148643,3.6839499,23.862217,0,0,6.6861815,0,70.572739,0,59.293865,17.07,0.7642045,4.1699252,2.1498685,6.0047355,135.1696,155.67963,13.566921,0,0,0,99.544212,22.058474,13.566921,140.569,88,9,40
O=[N+]([O-])c1cc(B(O)O)ccc1,3-nitrophenylboronic acid,,4.75,13331-27-6,21.898758,1,1,0,0,2,0,6,0,18,2,4,12,7,36.039101,2.0021722,1,0,6,0,0,6,0,1,4,0,0,2.4364116,-2.1805241,-0.76413906,0.74855149,2.2936668,-2.4371672,-0.72318643,0.72832316,2.2718077,-1.8978951,-0.59321547,0.90471709,2.560853,11.625242,2,0.16666667,6,18,1,12,2,2,0.16666667,11,0,9.1378279,6.0448885,3.309401,3.9831276,5.6090608,3.2151952,1.8213673,2.6329932,0,0,0.89433146,6,0,-0.74686939,-0.46651152,0.18571216,2.0923884,-1.075633,-0.43948054,0.065977775,2.0836186,-0.49122939,-0.23903164,0.25733888,2.3503509,3.8126838,7.1162972,2.5122807,1.4291549,1.4291549,-2.0253508,0,5.3450022,4.5823188,0,14,14,1,0,10.083333,4.296875,2.7777777,7.8646035,3.2677259,2.070668,2.141614,5,2,1,0,0.89300001,-1.78109,4.3431039,1,1,6,1,1,2,0,0,0,1.0505719,-1.0505719,0.52947283,0.24751012,15.808495,35.645023,0,0,0,6.6995511,26.810539,15.808495,0,0,0,0,58.058395,0,0.42348298,0.46506742,0.36553684,0.57651705,0.53493255,0.21098019,67.262009,73.86689,58.058395,91.568489,84.963608,33.51009,0.5,1,0,0,0,0,1,0,0,0,1,0,158.83051,0,0,0,158.83051,0,3,1,1,0,0,0,-0.72539997,47.154236,21.48209,0,50.935009,0,0,0,70.572739,0,2.7567475,4.2922001,7.0856161,45.60701,50.935009,0,4.3039722,70.572739,0,14.396473,86.279999,0.65002245,4.5849624,2.4735358,6.8644905,158.83051,179.88855,0,0,0,0,73.961563,60.741589,24.127348,166.92799,197,15,56