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 Clc1c(C(=O)O)c(Cl)ccc1,Benzoic acid 2 6-dichloro-,DSSTox2DMolFile,2.3299999,50-30-6,20.951172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,0,7,2,0,4,0,0,2,0,0,2.602212,-2.1327095,-0.64821976,0.67439693,2.1934111,-2.0758047,-0.40441,0.85684097,2.3388693,-1.8175147,-0.36745653,0.91198081,2.5067067,6.1708279,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.8552995,3.7320509,4.4307213,5.1258979,3.5556414,1.9940169,2.8164966,0,0,1.0292517,5,0,-0.72612095,-0.44121999,0.089769766,1.9639009,-0.8539868,-0.26460382,0.35562411,2.1304071,-0.40318516,-0.19312802,0.36769357,2.2797031,2.7773478,3.773428,0.98461151,2.5327518,2.9306529,-3.0004947,0,4.6945148,4.3011575,-0.99926776,3.8649764,14,1.0060365,4.3039465,9.090909,3.5999999,1.9753087,8.6532011,3.4083481,1.8612543,2.6811929,2,1,1,0,2.763,-2.82286,4.3771076,0,1,6,1,1,1,0,0,0,0.56486452,-0.56486452,0.57692277,0.45418331,47.425484,11.248033,0,0,0,0,14.708499,0,59.163895,13.566921,0,0,13.566921,0,0.8229242,0.54044259,0.084963314,0.1770758,0.45955741,0.092112489,131.40433,86.297737,13.566921,28.275419,73.382019,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,159.67975,0,0,0,159.67975,0,3,0,1,0,0,0.72727275,2.6916001,0,7.7454643,0,25.385227,27.047791,0,7.0012131,52.929554,0,78.297287,4.3421302,23.862217,0,25.385227,10.186788,0,52.929554,7.7454643,78.297287,37.299999,0.68403846,4.4594316,2.139905,6.6383791,159.67975,181.66695,0,0,0,0,117.83741,14.708499,27.133842,191.013,144,15,52 Clc1c(C(=O)O)c(Cl)cc(Cl)c1,2 4 6-trichlorobenzoic acid,Chemidplus3DMolFile,2.5899999,50-43-1,22.464378,0,0,1,1,2,0,6,0,15,2,4,12,9,27.442099,1.8294733,0,0,7,3,0,3,0,0,2,0,0,2.6456125,-2.1196871,-0.65373898,0.67139524,2.2022991,-2.0697105,-0.37676328,0.95278043,2.3664773,-1.8043995,-0.34262076,0.96187246,2.5175812,5.4976211,1,0.083333336,6,15,1,12,1,1,0.083333336,8,0,9.3009653,7.9118428,3.6547005,4.3009648,5.5197444,4.0332718,1.9047005,2.6329932,0,0,1.1089886,6,0,-0.69743317,-0.43810102,0.078126557,1.9726045,-0.85396343,-0.19360135,0.42631581,2.1637297,-0.40180394,-0.12998302,0.41316628,2.2976291,3.0740421,3.5300131,0.7989397,3.1840308,3.6266003,-3.6790075,0,4.9247646,4.7366991,-0.99866223,4.1269598,14,1.0102406,3.9446778,10.083333,3.8062284,2.25,10.872091,4.133688,2.4574111,3.7451527,2,1,1,0,3.4289999,-3.5571499,4.7996154,0,1,6,1,1,1,0,0,0,0.64699918,-0.64699918,0.50368518,0.39652607,31.616989,15.767779,0,0,0,0,14.708499,0,88.745842,13.566921,0,0,13.566921,0,0.84112519,0.65110838,0.076230243,0.15887482,0.34889162,0.082644574,149.69753,115.87968,13.566921,28.275419,62.093269,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,177.97295,0,0,0,177.97295,0,3,0,1,0,0,0.75,3.345,0,7.7454643,0,25.385227,27.047791,0,10.50182,35.286369,0,117.44593,4.8431301,23.862217,0,25.385227,13.687394,0,35.286369,7.7454643,117.44593,37.299999,0.65002245,4.5849624,2.2966437,6.8894229,177.97295,200.57373,0,0,0,0,136.13062,14.708499,27.133842,225.45799,184,17,58 Clc1c(Cl)cccc1C(=O)O,Benzoic acid 2 3-dichloro-,DSSTox2DMolFile,2.5899999,50-45-3,20.951172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,0,7,2,0,4,0,0,2,0,0,2.5577297,-2.1344314,-0.65011525,0.67668957,2.1896157,-2.0835562,-0.47827885,0.88900214,2.343025,-1.8205523,-0.41874948,0.92926979,2.5041687,6.1708279,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.8552995,3.7320509,4.4307213,5.1258979,3.5556414,1.9940169,2.8164966,0,0,1.0292517,5,0,-0.72546804,-0.44181487,0.10054786,1.9625918,-0.85402352,-0.27069864,0.3367677,2.1298389,-0.40246725,-0.19839785,0.36034065,2.277941,2.7709572,3.8603492,1.0537431,2.5291152,2.8921497,-2.9779992,0,4.6615534,4.2967319,-0.99937117,3.7987976,14,1.005278,4.3947296,9.090909,3.5999999,1.9753087,8.6532011,3.4083481,1.8612543,2.6811929,2,1,1,0,2.763,-2.82286,4.3771076,0,1,6,1,1,1,0,0,0,0.56339079,-0.56339079,0.5770244,0.45542321,47.425484,11.248033,0,0,0,0,14.708499,0,59.163895,13.566921,0,0,13.566921,0,0.8229242,0.54044259,0.084963314,0.1770758,0.45955741,0.092112489,131.40433,86.297737,13.566921,28.275419,73.382019,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,159.67975,0,0,0,159.67975,0,3,0,1,0,0,0,2.6916001,0,7.7454643,0,25.385227,27.047791,0,7.0012131,52.929554,0,78.297287,4.3421302,23.862217,0,25.385227,10.186788,0,52.929554,7.7454643,78.297287,37.299999,0.68403846,4.4594316,2.2090006,6.6298118,159.67975,181.66695,0,0,0,0,117.83741,14.708499,27.133842,191.013,146,15,52 Clc1c(C(=O)O)cc(Cl)cc1,Benzoic acid 2 5-dichloro-,DSSTox2DMolFile,2.54,50-79-3,20.951172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,0,7,2,0,4,0,0,2,0,0,2.5185201,-2.1334734,-0.64757138,0.67059481,2.1888175,-2.0824859,-0.42259303,0.88180369,2.3365297,-1.8192666,-0.36966208,0.90795881,2.5028172,6.1708279,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.8552995,3.7320509,4.4307213,5.1090608,3.5496583,1.9880339,2.7996597,0,0,1.0292517,5,0,-0.7112776,-0.44307655,0.090093687,1.9621913,-0.85402632,-0.26351404,0.36538845,2.1275713,-0.4023388,-0.18526283,0.36800516,2.277283,2.8054206,4.1355467,1.3261921,2.446213,2.8038213,-2.9152219,0,4.6594253,4.2964463,-0.9993934,3.7831628,14,1.0051129,4.4161787,9.090909,3.5999999,2.2145329,8.6532011,3.4083481,2.0866659,2.6811929,2,1,1,0,2.802,-2.82286,4.3733692,0,1,6,1,1,1,0,0,0,0.56514949,-0.56514949,0.57522851,0.45400599,47.425484,11.248033,0,0,0,0,14.708499,0,59.163895,13.566921,0,0,13.566921,0,0.8229242,0.54044259,0.084963314,0.1770758,0.45955741,0.092112489,131.40433,86.297737,13.566921,28.275419,73.382019,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,159.67975,0,0,0,159.67975,0,3,0,1,0,0,0.72727275,2.6916001,0,7.7454643,0,25.385227,27.047791,0,7.0012131,52.929554,0,78.297287,4.3421302,23.862217,0,25.385227,10.186788,0,52.929554,7.7454643,78.297287,37.299999,0.68403846,4.4594316,2.2397416,6.6242061,159.67975,181.66695,0,0,0,0,117.83741,14.708499,27.133842,191.013,148,14,52 O=[N+]([O-])c1c(O)ccc([N+](=O)[O-])c1,Phenol 2 4-dinitro-,DSSTox2DMolFile,4.0599999,51-28-5,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.5624354,-2.1022849,-0.59006065,0.6782434,2.2992206,-2.0348594,-0.50420791,0.68712831,2.4202695,-1.8986069,-0.41552839,0.83646965,2.4884942,6.8848281,2,0.15384616,6,17,2,13,0,2,0.15384616,9,0,10.008072,6.2066846,3.2320509,3.8533711,6.0197444,3.1391511,1.7380339,2.4663265,0,0,1.0472451,6,0,-0.73729002,-0.42974278,0.1318897,2.1118491,-0.81299841,-0.24703147,0.1257048,2.22609,-0.49524021,-0.19770668,0.27520615,2.3150966,6.3708129,5.2713776,2.8713064,1.6918525,1.5534241,-2.2570186,0,5.6409388,4.1989202,-0.98271364,5.2452769,14,1.0912037,2.4191391,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,7,1,1,0,1.503,-2.60339,3.8763177,1,1,6,1,1,2,0,0,0,1.2165447,-1.2165447,0.26224107,0.21231893,15.808495,23.864563,0,15.808495,8.458519,6.6995511,6.6995511,0,0,0,13.566921,0,67.862099,0,0.43490118,0.51287991,0.42742878,0.56509882,0.48712009,0.13767003,69.04847,81.429016,67.862099,89.719719,77.339172,21.857622,0.5,1,0,0,0,0,1,0,0,0,1,0,158.76819,0,0,0,158.76819,0,3,1,1,0,0,0,1.2086,25.385227,14.171232,0,101.87002,0,0,0,52.929554,0,10.756924,4.1415601,14.171232,25.385227,101.87002,5.2434282,5.513495,52.929554,0,0,111.87,0.6193822,4.7004399,2.4961061,7.1105013,158.76819,171.95114,0,0,0,0,77.339172,67.862099,13.566921,184.10699,240,18,62 Clc1cc(Cl)cc(C(=O)O)c1,Benzoic acid 3 5-dichloro-,DSSTox2DMolFile,3.27,51-36-5,20.951172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,0,7,2,0,4,0,0,2,0,0,2.4734974,-2.1348407,-0.65049303,0.67352527,2.1847241,-2.0894513,-0.40412843,0.96366495,2.337224,-1.821699,-0.36033693,0.96476555,2.4995477,6.1708279,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.8552995,3.7320509,4.4307213,5.0922241,3.5436752,1.9820508,2.7828231,0,0,1.0292517,5,0,-0.7000463,-0.44036493,0.081549242,1.9606693,-0.85406506,-0.2150455,0.41464308,2.1260777,-0.40197161,-0.13720196,0.4109256,2.2752678,2.7876208,4.1957183,1.3670378,2.4733891,2.7923183,-2.9017909,0,4.6562133,4.2960148,-0.99526465,4.677412,14,1.0305276,3.1910927,9.090909,3.5999999,2.5,8.6532011,3.4083481,2.3556499,2.6811929,2,1,1,0,2.878,-2.82286,4.3696308,0,1,6,1,1,1,0,0,0,0.56532711,-0.56532711,0.5736481,0.45391488,47.425484,11.248033,0,0,0,0,14.708499,0,59.163895,13.566921,0,0,13.566921,0,0.8229242,0.54044259,0.084963314,0.1770758,0.45955741,0.092112489,131.40433,86.297737,13.566921,28.275419,73.382019,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,159.67975,0,0,0,159.67975,0,3,0,1,0,0,0,2.6916001,0,7.7454643,0,25.385227,27.047791,0,7.0012131,52.929554,0,78.297287,4.3421302,23.862217,0,25.385227,10.186788,0,52.929554,7.7454643,78.297287,37.299999,0.68403846,4.4594316,2.2633255,6.6190095,159.67975,181.66695,0,0,0,0,117.83741,14.708499,27.133842,191.013,150,13,52 Clc1c(Cl)ccc(C(=O)O)c1,Benzoic acid 3 4-dichloro-,DSSTox2DMolFile,3.3099999,51-44-5,20.951172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,0,7,2,0,4,0,0,2,0,0,2.4406667,-2.1358335,-0.65025246,0.67811316,2.1839371,-2.091579,-0.48662925,0.92381984,2.3419647,-1.8231983,-0.41877514,0.94652838,2.4994147,6.1708279,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.8552995,3.7320509,4.4307213,5.1090608,3.5496583,1.9880339,2.7996597,0,0,1.0292517,6,0,-0.7075792,-0.4350605,0.10287789,1.9604552,-0.85406351,-0.2678895,0.35548303,2.1266317,-0.40175959,-0.19308975,0.36570114,2.2747056,2.8211048,4.1356335,1.3663923,2.4621141,2.7963142,-2.9117706,0,4.6560674,4.2959952,-0.99070531,4.9722915,14,1.0541502,2.7890432,9.090909,3.5999999,2.2145329,8.6532011,3.4083481,2.0866659,2.6811929,2,1,1,0,2.802,-2.82286,4.3733692,0,1,6,1,1,1,0,0,0,0.5636254,-0.5636254,0.57533401,0.455286,47.425484,11.248033,0,0,0,0,14.708499,0,59.163895,13.566921,0,0,13.566921,0,0.8229242,0.54044259,0.084963314,0.1770758,0.45955741,0.092112489,131.40433,86.297737,13.566921,28.275419,73.382019,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.67975,0,0,0,159.67975,0,3,0,1,0,0,0,2.6916001,0,7.7454643,0,25.385227,27.047791,0,7.0012131,52.929554,0,78.297287,4.3421302,23.862217,0,25.385227,10.186788,0,52.929554,7.7454643,78.297287,37.299999,0.68403846,4.4594316,2.3710012,6.6055841,159.67975,181.66695,0,0,0,0,117.83741,14.708499,27.133842,191.013,152,14,52 O=C(N)c1ccccc1,Benzamide,DSSTox2DMolFile,2.0899999,55-21-0,18.889551,1,1,0,0,1,0,6,0,16,1,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.2906082,-2.1963778,-0.64762491,0.69884193,2.1785934,-2.4580374,-0.53807992,0.76804841,2.265321,-1.8703184,-0.49986199,0.85431087,2.5005538,7.950449,1,0.11111111,6,16,1,9,0,1,0.11111111,9,0,6.6902347,4.8723497,3.8867514,4.6902347,4.3045306,2.6534829,2.1606836,3.1498299,0,0,0.77805269,5,0,-0.8169657,-0.3876867,0.080098078,1.9705637,-1.3703277,-0.26386139,0.16445385,2.0601146,-0.42881867,-0.21605732,0.19305076,2.2698753,1.981679,6.3138399,1.7640638,0.98498118,0.98498118,-1.3489712,0,4.2678924,3.5864575,0,14,14,1,0,7.1111112,3.2396693,2,4.359375,1.8443956,1.0576172,0.89337915,2,2,1,0,0.84899998,-1.637,3.6122785,0,1,6,1,1,1,0,0,0,0.36609772,-0.36609772,0.81058604,0.72012556,79.042473,2.2085397,0,0,0,12.949531,0,0,0,17.742489,0,0,13.566921,0,0.78873026,0.24945758,0.10809438,0.21126971,0.7505424,0.10317533,98.9935,31.30941,13.566921,26.516451,94.200546,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.50996,0,0,0,125.50996,0,3,0,1,0,0,0.77777779,0.78549999,32.897186,5.2587838,0,0,27.047791,0,0,88.215919,0,0,3.49599,23.862217,0,0,3.185575,32.897186,88.215919,5.2587838,0,43.09,0.7642045,4.1699252,2.1498685,6.0047355,125.50996,146.62631,13.566921,0,0,17.742489,81.251015,12.949531,31.30941,121.139,88,9,40 ClC(Cl)(Cl)Cl,Methane tetrachloro-,DSSTox2DMolFile,2.98,56-23-5,10.48,1,1,0,0,0,0,0,0,5,0,0,5,4,3.6096404,0.72192812,0,0,1,4,0,0,0,0,0,0,0,3.0237157,-1.9070747,-0.066556633,-0.066556633,2.1067445,-1.807209,0.68949997,0.68949997,2.291609,-1.5768826,0.58530003,0.58530003,2.4352825,1.6799999,0,0,0,4,0,4,2,0,0,4,0,4.5,5.0355735,0.5,0.5,2,2.2677867,0,0,0,0,1.5058689,2,0,-0.55209649,-0.22655663,-0.22655663,1.2317663,-0.64141238,0.52950001,0.52950001,1.6058123,-0.30394885,0.4253,0.4253,1.6423489,1.0470349,0,0,3.0487661,3.0487661,-2.5102973,0,0,2.2427187,0,14,14,1,0,5,1,0,14.463108,3.7636881,0,10.886926,0,0,1,0,2.42116,-2.81954,2.3550787,1,1,0,1,0,0,0,0,0,0.26622653,-0.26622653,1,0.25,0,0,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,1,0,0,0,0,118.32779,118.32779,0,0,0,0,0.5,1,0,0,0,0,1,0,0,0,1,0,118.32779,0,0,0,118.32779,0,1,1,0,0,0,1,2.5529001,0,0,0,0,0,0,0,0,0,156.59457,2.6143,0,0,0,0,0,0,0,156.59457,0,0.90438145,3,0.9709506,4.25,118.32779,102.14899,0,0,0,0,118.32779,0,0,153.823,16,0,20 S=C=NCC=C,Isothiocyanic acid allyl ester,DSSTox2DMolFile,5.0609999,57-06-7,14.373965,1,1,0,0,2,0,0,0,11,0,2,6,3,18.444107,1.6767371,0,0,4,0,0,5,0,1,0,0,1,2.4487805,-2.1990368,-0.46225721,0.51027828,2.1790569,-2.1867111,-0.35625529,0.68094712,2.2083845,-1.9306314,-0.23103134,0.76453418,2.4464495,7.9260349,2,0.40000001,0,10,3,5,2,2,0.40000001,7,0,4.8284273,4.1635222,2.4915638,3.1213202,2.9142137,1.9687036,0.81649661,1.2071068,0,0,0.81867772,5,0,-0.76219249,-0.34022939,0.046333186,1.621091,-0.7772671,-0.20129548,0.16967851,1.7161211,-0.45792356,-0.11569762,0.27433476,1.919492,3.1960711,1.3827227,1.3827227,1.3289983,1.3289993,-1.5160025,0,2.0778353,2.7400286,2.398278e-006,14,12.620099,1.0000334,1.4297705e-006,6,5,5.3333335,5.03652,4.0214372,4.1069999,3.375675,1,0,1,0,2.1949999,-1.24084,3.0047517,0,1,1,1,0,2,0,0,0,0.32201305,-0.32201305,0.49933726,0.73362672,15.808495,0,0,51.684017,0,0,0,29.408449,22.275568,0,0,5.6825762,0,0,0.9544881,0.45945063,0.045511909,0.045511909,0.5405494,0,119.17653,57.366592,5.6825762,5.6825762,67.492516,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,124.85911,0,0,0,124.85911,0,3,1,0,0,0,0,1.2752,0,13.945737,0,18.439579,0,16.78553,0,17.643185,0,77.292824,3.0091,0,16.78553,0,0,0,17.643185,32.385315,77.292824,44.450001,0.85240519,3.321928,2.1492555,4.7043028,124.85911,114.96221,37.067089,0,0,0,65.516449,22.275568,37.067089,99.156998,35,3,18 OC(CO)C,1 2-Propylene glycol,DSSTox2DMolFile,0.49000001,57-55-6,12.218344,1,1,0,0,2,0,0,0,13,2,4,5,3,17.350828,1.3346791,0,0,3,0,0,8,0,0,2,0,0,2.5395389,-2.4994161,-0.47544527,0.60839319,2.4935732,-2.5990858,-0.57227945,0.4758231,2.4260721,-2.2787199,-0.39932597,0.66776508,2.7032907,8.745656,1,0.25,0,12,0,4,3,1,0.25,12,0,4.2844572,3.1788843,2.284457,2.284457,2.2700555,1.5600252,0.98559856,0.98559856,1,1,0.87513351,3,0,-0.7988084,-0.32177269,0.11451183,1.8746544,-0.92257667,-0.41017962,-0.0087453928,1.8260105,-0.52565068,-0.2149085,0.15761356,2.0624852,2.6169329,4.089324,1.6536386,-0.25402343,-0.25402343,0.32306921,0,0,1.8931813,0,14,14,1,0,5,2.25,4,5,2.25,4,2.25,2,2,1,0,-0.63599998,0.48732999,1.914418,0,1,0,1,0,1,0,0,0,0.4379144,-0.4379144,0.49031675,0.5031352,29.408449,0,0,8.458519,22.058474,0,0,0,0,0,0,27.133842,0,0,0.43495613,0.31167084,0.31167084,0.56504387,0.68832916,0.25337303,37.86697,27.133842,27.133842,49.192318,59.925442,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,87.059288,0,0,0,87.059288,0,2,0,0,0,0,0.40000001,-0.64050001,50.770454,0,6.4686494,20.926258,0,0,0,0,0,33.326015,1.87666,0,50.770454,0,6.4686494,0,0,20.926258,33.326015,40.459999,0.90438145,3,1.5219281,4.1971598,87.059288,77.737846,0,0,0,0,59.925442,0,27.133842,76.095001,18,2,16 O=C1OCC1,Propiolactone,DSSTox2DMolFile,2.875,57-57-8,9.5511723,1,1,0,0,1,0,0,0,9,0,1,5,2,13.774438,1.530493,0,0,3,0,0,4,0,0,2,0,0,2.1640987,-2.4801831,-0.46157202,0.33079937,2.5526302,-2.5646806,-0.3674911,0.3456032,2.4760849,-2.2661555,-0.19640921,0.4360247,2.7618253,7.2468281,0,0,0,9,1,5,0,0,0,8,0,3.6986706,2.73071,1.9142135,1.9915638,2.3938468,1.5504768,0.85355341,0.90824831,0,0,0.92780924,3,0,-0.79813063,-0.42381614,0.012404498,1.7318407,-0.90993714,-0.31919819,0.043109659,1.677604,-0.5446707,-0.1854232,0.10396219,1.9274226,2.31248,3.0484333,3.0484333,-0.17179589,-0.17179589,-0.2063576,0,0.95486903,1.6817315,0,14,14,1,0,3.2,1,0.44444445,2.57372,0.74924999,0.29702777,0.38567194,2,0,1,0,-0.205,-0.02947,1.7026919,1,1,4,1,1,0,0,0,0,0.56488675,-0.56488675,0.4858799,0.53238243,0,0,15.808495,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.55162555,0.23410895,0.23410895,0.44837442,0.76589108,0.21426548,37.86697,16.070677,16.070677,30.779177,52.57547,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,68.646149,0,0,0,68.646149,0,2,1,1,0,0,0,-0.066699997,0,7.7454643,34.862103,20.926258,0,0,0,0,18.868406,0,1.5576,34.862103,0,0,0,0,18.868406,28.671722,0,26.299999,0.9709506,3.321928,1.3609641,4.2028193,68.646149,73.324333,13.566921,0,0,0,37.86697,17.212255,13.566921,72.062996,16,1,22 O=C1C(C)=CC(=O)c2c1cccc2,1 4-Naphthalenedione 2-methyl-,DSSTox2DMolFile,4.54,58-27-5,26.298344,1,1,0,0,2,0,6,0,21,0,2,13,9,28.184917,1.342139,0,0,11,0,0,8,0,0,2,0,0,2.1339419,-2.3076305,-0.57194775,0.61688763,2.3660643,-2.2841961,-0.46908891,0.70390201,2.4101591,-2.0179975,-0.41848809,0.76782793,2.6737003,10.661656,0,0,6,22,3,14,1,0,0,13,0,9.4222851,7.203248,6.3867512,7.4222851,6.1983771,4.0629487,3.6547005,5.0436769,0,0,0.78163487,6,0,-0.74295598,-0.4019984,0.068347484,2.2531574,-0.78861105,-0.26357368,0.14981909,2.3220556,-0.47596583,-0.20183878,0.18987156,2.5522974,3.2517018,3.6349294,3.6349294,2.5902827,2.5902827,-3.0202494,0,6.0388446,4.9804616,0,14,14,1,0,9.5510206,3.6300001,1.6460905,6.220736,2.2690887,0.99321848,1.0858001,2,0,1,0,1.694,-2.6663101,4.9777861,0,1,11,1,2,0,0,0,0,0.57348698,-0.57348698,0.34095237,0.50028592,115.07654,0,0,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.82948357,0.17051645,0.17051645,0.17051645,0.82948357,0,131.99358,27.133842,27.133842,27.133842,131.99358,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.12743,0,0,0,159.12743,0,3,1,2,0,0,0,2.0118999,0,11.375222,0,0,54.095581,3.185575,0,88.215919,0,33.326015,4.8860002,47.724434,0,0,9.5567245,0,88.215919,11.375222,33.326015,34.139999,0.64772749,4.8073549,2.3080299,7.1322675,159.12743,209.96889,27.133842,0,0,0,115.07654,16.917038,27.133842,172.183,218,21,68 Clc1c(C)cc(O)cc1,Phenol 4-chloro-3-methyl-,DSSTox2DMolFile,3.8,59-50-7,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.4091668,-2.2662504,-0.59232241,0.63381368,2.2386284,-2.1001432,-0.40641987,0.78333032,2.4327114,-1.9796983,-0.38011912,0.84988761,2.5433884,8.0724487,0,0,6,16,0,9,1,0,0,10,0,6.8533711,5.813158,4.2320509,4.8533711,4.1983771,3.0285873,2.2380338,3.0436769,0,0,0.87056345,5,0,-0.76449388,-0.36914602,0.053646315,2.0003715,-0.76171559,-0.21421483,0.16614285,2.2092299,-0.47899991,-0.15776888,0.28466949,2.3032081,1.1769558,3.0810003,1.3825134,2.2614698,2.2615221,-2.1254904,0,3.4598935,3.7204924,-0.00070942973,10.148783,14,1.0058705,0.00042308707,7.1111112,2.7222223,1.704142,6.310812,2.375654,1.4632158,1.6658117,1,1,1,0,2.523,-1.91769,3.8345454,0,1,6,1,1,0,0,0,0,0.28175494,-0.28175494,0.46362299,0.67421752,76.833931,4.5197463,8.458519,0,0,0,0,2.2085397,29.581947,0,13.566921,0,0,0,1,0.33555922,0,0,0.66444081,0,135.1696,45.357407,0,0,89.812202,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,0,1,0,0,0,2.3540201,25.385227,0,0,0,3.185575,0,3.5006065,52.929554,0,77.718086,3.7853799,0,25.385227,0,11.929609,0,52.929554,0,72.474655,20.23,0.7642045,4.1699252,2.0374763,6.0213828,135.1696,155.67963,0,0,0,0,121.60268,0,13.566921,142.58499,84,10,42 OCCc1ccccc1,Phenethyl alcohol,DSSTox2DMolFile,2.4100001,60-12-8,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.1212187,-2.4306264,-0.64939398,0.6973024,2.4017334,-2.4637947,-0.53807992,0.67847842,2.4186795,-2.1799586,-0.49986199,0.85431087,2.6558611,10.93207,2,0.22222222,6,19,0,9,3,2,0.22222222,13,0,6.5270977,5.2481785,4.8009648,5.5270977,4.4318519,3.0804648,2.7642369,3.7247448,0,0,0.72174352,6,0,-0.79875213,-0.39001039,0.079278126,2.1043737,-0.88429642,-0.26386139,0.13827582,2.2079165,-0.51500005,-0.21605732,0.19305076,2.3806393,1.319597,3.2974608,2.1631558,1.7140994,1.7140994,-1.5434483,0,3.0649536,3.7172236,0,14,14,1,0,7.1111112,3.9200001,2.3801653,5.2900672,2.7933025,1.6258962,1.641862,1,1,1,0,1.472,-1.21737,3.8497632,0,1,6,1,1,2,0,0,0,0.24863203,-0.24863203,0.75115615,0.88504004,0,15.808495,0,22.058474,0,0,0,81.251015,0,0,0,13.566921,0,0,0.89775085,0.7146098,0.10224917,0.10224917,0.2853902,0,119.11798,94.817932,13.566921,13.566921,37.86697,0,0.5,1,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,1,1.22137,25.385227,0,0,20.926258,3.185575,18.868406,0,88.215919,0,0,3.7231801,0,25.385227,0,3.185575,0,107.08433,20.926258,0,20.23,0.7642045,4.1699252,2.3334491,5.9761019,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,94,8,38 O=C(N)C,Acetamide,DSSTox2DMolFile,0.67799997,60-35-5,8.7559652,1,1,0,0,1,0,0,0,9,1,2,4,1,14.919684,1.6577427,0,0,2,0,0,5,0,1,1,0,0,2.5914834,-2.2025192,-0.18126895,0.27150834,2.2228899,-2.5004091,-0.12967549,0.27840707,2.1719277,-1.9480163,-0.061111975,0.29824367,2.4695678,5.7640352,0,0,0,8,1,3,1,0,0,7,0,3.5773504,2.4855986,1.5,1.5773503,1.7320508,0.99279928,0.5,0.57735026,0,0,0.8716538,2,0,-0.82296968,-0.25672248,0.029749345,1.5563843,-1.3702093,-0.1825088,0.027699215,1.4852927,-0.46815515,-0.12625381,0.05248772,1.7835518,1.9883857,5.7559857,1.2205971,-0.5840497,-0.5840497,0.27591941,0,1.0134239,1.5568719,0,14,14,1,0,4,1.3333334,0,2.5105753,0.65805298,0,0.41302288,2,2,1,0,-0.81300002,0.12354,1.5447072,0,1,0,1,0,0,0,0,0,0.37573367,-0.37573367,0.73007256,0.71486408,0,0,29.408449,0,0,12.949531,0,0,0,17.742489,0,0,13.566921,0,0.64005172,0.42501044,0.18416454,0.35994831,0.57498956,0.17578375,47.15094,31.30941,13.566921,26.516451,42.357979,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,73.667389,0,0,0,73.667389,0,1,0,0,0,0,0.25,-0.50840002,32.897186,5.2587838,23.862217,0,0,0,0,0,0,33.326015,1.48684,23.862217,0,0,0,32.897186,0,5.2587838,33.326015,43.09,0.95443398,2.5849626,1,3.5032582,73.667389,61.983322,13.566921,0,0,17.742489,29.408449,12.949531,31.30941,59.068001,9,0,12 Nc1ccccc1,Benzenamine,DSSTox2DMolFile,2.77,62-53-3,16.327551,1,1,0,0,0,0,6,0,14,1,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-2.2193856,-0.60249561,0.6608144,2.1216803,-2.3251739,-0.49616909,0.76531422,2.3023057,-1.866601,-0.46310386,0.80786794,2.4733222,6.9924488,0,0,6,14,0,7,0,0,0,8,0,5.112884,3.9641016,3.3867514,4.112884,3.3938468,2.1993587,1.9106836,2.8164966,0,0,0.71123946,4,0,-0.81291151,-0.36854309,0.073664434,1.8858012,-1.3342513,-0.24641877,0.1570453,2.0584912,-0.40628976,-0.20365492,0.1815546,2.2035499,0.99468476,3.2664731,0.66832691,1.2179339,1.2179339,-1.2305871,0,3.309341,2.9931002,0,14,14,1,0,5.1428571,2.34375,1.5,3.148778,1.2942598,0.73402542,0.58219099,1,2,1,0,1.234,-1.10576,3.0289345,1,1,6,1,1,0,0,0,0,0.10039807,-0.10039807,0.69756043,1,79.042473,6.6995511,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.17145067,0,0,0.82854933,0,103.48451,17.742489,0,0,85.742027,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,103.48451,0,0,0,103.48451,0,3,0,1,0,0,1,1.2688,32.897186,0,0,0,0,0,0,88.215919,0,2.7567475,3.0854399,0,0,0,0,2.7567475,121.11311,0,0,26.02,0.86312056,3.8073549,1.7608353,5.2548308,103.48451,121.01832,0,0,0,17.742489,85.742027,0,17.742489,93.128998,42,5,30 S=C(N)N,Urea thio- (8CI),DSSTox2DMolFile,1.6799999,62-56-6,9.5271721,1,0,0,1,1,0,0,0,8,2,3,4,0,14,1.75,0,0,1,0,0,4,0,2,0,0,1,2.5914834,-2.1875985,-0.23099872,0.41828224,1.9619801,-2.6309624,-0.14893107,0.63116974,1.6869043,-1.7894877,0.018051153,0.70873207,2.3779528,4.1928282,0,0,0,7,1,3,0,0,0,6,0,3.5773504,2.8794453,0.5,0.57735026,1.7320508,1.1897227,0,0,0,0,1.0810843,2,0,-0.8417927,-0.25654596,0.10506806,1.3643165,-1.3836296,-0.27359593,0.33027756,1.2860544,-0.43050537,-0.063730001,0.42874363,1.7542237,3.7503886,5.7248693,0,-0.90268755,-0.90268755,0.16235292,0,1.2358112,1.9354041,0,14,14,1,0,4,1.3333334,0,3.5758078,1.1310079,0,1.0110668,2,4,1,0,-0.92900002,-0.66981,1.8714799,0,1,0,1,0,0,0,0,0,0.19870764,-0.19870764,0.62973064,0.5,0,13.166624,31.384512,0,0,0,0,0,35.484978,0,0,0,0,0,1,0.44336209,0,0,0.55663788,0,80.036118,35.484978,0,0,44.551136,0,0.5,1,0,0,0,0,1,0,0,0,1,0,80.036118,0,0,0,80.036118,0,1,0,0,0,0,0.75,-0.81129998,65.794373,0.28452146,0,0,0,0,0,0,0,45.192028,2.0973799,0,0,0,0,65.794373,0,0.28452146,45.192028,84.129997,0.95443398,2.5849626,1,3.5032582,80.036118,66.683983,31.384512,0,0,35.484978,0,13.166624,66.869492,76.123001,9,0,12 OCC,Ethyl alcohol,DSSTox2DMolFile,1.0089999,64-17-5,8.3227577,1,1,0,0,1,0,0,0,9,1,2,3,2,11.01955,1.2243944,0,0,2,0,0,6,0,0,1,0,0,1.6329932,-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 S(=O)(=O)(OCC)OCC,Sulfuric acid diethyl ester,DSSTox2DMolFile,2.302,64-67-5,19.815929,0,0,1,2,4,0,0,0,19,0,4,9,4,31.491343,1.657439,0,0,4,0,0,10,0,0,4,0,1,3.4310513,-2.4484651,-0.09776824,0.03554133,2.4614558,-2.4982109,-0.13515246,0.123,2.4302857,-2.2029657,0.095678844,0.1057,2.7403378,21.24007,4,0.5,0,18,0,8,6,4,0.5,18,0,7.3284273,6.2719517,3.4142137,3.4142137,4.1213202,3.9915638,1.4142135,1.4142135,0,0,1.0205206,6,0,-0.75035709,-0.28559887,-0.12445867,1.9897684,-0.81467986,-0.32660511,-0.037,1.9737866,-0.51723373,-0.095187724,-0.054299999,2.2334626,4.0100808,5.8543768,5.8543768,0.59389341,0.59389341,-0.91555589,1.5434681,0,3.3589852,0,14,14,1,0,9,3.9200001,4.5,10.724609,4.78125,5.6113281,5.6974487,4,0,1,0,0.41600001,-0.86524999,3.3691518,0,1,0,1,0,4,0,0,0,0.50749284,-0.50749284,0.53701997,0.35483992,58.816898,0,44.116947,0,0,16.512768,0,0,32.016521,0,9.8901939,0,0,0,0.89766085,0.25972018,0,0.10233918,0.74027979,0.10233918,144.84056,41.906715,0,16.512768,119.44662,16.512768,0.5,1,0,0,0,0,1,0,0,0,1,0,161.35333,0,0,0,161.35333,0,3,0,0,0,0,0.66666669,0.30419999,0,48.171688,27.377857,41.852516,0,0,0,0,0,66.652031,3.21718,65.262512,0,0,0,0,0,41.852516,76.939056,52.599998,0.71696228,4,2.3124037,5.9936275,161.35333,141.20833,41.906715,0,0,0,102.93385,16.512768,41.906715,154.186,96,8,36 O=C(N)c1c(O)cccc1,Benzamide 2-hydroxy-,DSSTox2DMolFile,2.76,65-45-2,19.691551,1,1,0,0,2,0,6,0,17,2,4,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.4522195,-2.2027767,-0.65055907,0.69603491,2.2059813,-2.4557157,-0.58408511,0.73457515,2.3302615,-1.8849934,-0.47917178,0.85186768,2.5167747,7.950449,1,0.1,6,17,1,10,0,1,0.1,10,0,7.5604777,5.2422132,3.809401,4.5604777,4.7152143,2.7937562,2.0773504,2.9831634,0,0,0.84629935,5,0,-0.81692779,-0.45078516,0.11772886,2.0157318,-1.3703424,-0.31586617,0.16726157,2.1292465,-0.43142635,-0.22720179,0.24721609,2.3062906,2.7533555,8.1365528,1.5079808,0.55775648,0.54074103,-1.0849361,0,4.4700727,3.7937014,-0.17911328,7.6611552,14,1.6000682,0.11766513,8.1000004,3.4082839,1.9911112,5.2554688,2.0894046,1.1643749,1.09808,3,3,1,0,0.53899997,-1.27505,3.7460229,0,1,6,1,1,1,0,0,0,0.55574745,-0.55574745,0.53756708,0.47425196,63.233978,2.2085397,8.458519,0,0,12.949531,0,0,0,17.742489,13.566921,0,13.566921,0,0.79870129,0.34067705,0.10299279,0.20129868,0.65932298,0.098305896,105.21045,44.876331,13.566921,26.516451,86.850571,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.7269,0,0,0,131.7269,0,3,0,1,0,0,0.80000001,0.49110001,58.282413,5.2587838,0,0,27.047791,0,0,70.572739,0,5.2434282,3.6624701,23.862217,25.385227,0,8.4290028,32.897186,70.572739,5.2587838,0,63.32,0.72192812,4.321928,2.1508632,6.3392239,131.7269,153.70685,13.566921,0,0,17.742489,73.901039,12.949531,44.876331,137.138,114,12,46 O=Cc1c2c(ccc1)cccc2,1-Naphthalenecarboxaldehyde,DougDB3DMolFile,3.4230001,66-77-3,25.496344,1,1,0,0,1,0,10,0,20,0,1,12,10,24.384813,1.2192407,0,0,11,0,0,8,0,0,1,0,0,2.0232754,-2.2154989,-0.60493541,0.65678424,2.1871178,-2.0553391,-0.49387214,0.76129228,2.3713865,-1.8635337,-0.45391449,0.81612259,2.5453458,9.7036562,1,0.07692308,11,21,1,13,0,1,0.07692308,9,0,8.3889055,6.5270505,6.1188021,7.388905,5.9150147,3.8457446,3.6100423,5.2079082,0,0,0.73005664,6,0,-0.74773812,-0.39146215,0.076241165,2.1957633,-0.77265626,-0.25593057,0.1614925,2.371105,-0.40097198,-0.20104589,0.193526,2.5322416,1.6461178,3.2385046,3.2385046,2.915715,2.915715,-2.9659188,0,6.1984477,4.8217945,0,14,14,1,0,8.5917158,3.8062284,1.7013233,5.4375386,2.2950311,0.98703969,1.0399433,1,0,1,0,3.053,-3.2688701,4.9353938,0,1,11,1,2,1,0,0,0,0.28314468,-0.28314468,0.82696724,1,117.28508,0,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.76701796,0.088724598,0.088724598,0.23298204,0.91127539,0.14425744,117.28508,13.566921,13.566921,35.625397,139.34355,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,152.91048,0,0,0,152.91048,0,3,1,2,0,0,1,2.6522999,0,0,20.14522,0,27.047791,0,0,128.64822,0,0,4.9335499,23.862217,0,0,3.185575,5.1459289,123.50229,0,20.14522,17.07,0.68129086,4.7004399,2.3230491,6.8814173,152.91048,202.88835,13.566921,0,0,0,117.28508,22.058474,13.566921,156.18399,182,17,60 O=Cc1ccc(Oc2ccccc2)cc1,Benzaldehyde 4-phenoxy- (9CI),DSSTox2DMolFile,4.2600002,67-36-7,31.15193,0,0,1,1,1,0,12,0,25,0,1,15,12,32.771408,1.3108563,0,0,13,0,0,10,0,0,2,0,0,1.6824347,-2.226326,-0.64360768,0.70236534,2.1904817,-2.0663471,-0.53807992,0.80591482,2.3974595,-1.8997666,-0.49986199,0.85431087,2.5148032,13.80607,3,0.1875,12,26,1,16,0,3,0.1875,13,0,10.510225,8.0899992,7.2735028,8.8031187,7.3813415,4.6646767,4.0207257,5.857738,0,0,0.7507481,10,0,-0.75959724,-0.38246748,0.082197174,2.1775966,-0.77291834,-0.26386139,0.16445385,2.367274,-0.40551978,-0.21605732,0.19305076,2.4817164,2.3647776,4.2865548,4.2865548,3.4178162,3.4178162,-3.5333354,0,7.4110026,5.9036427,0,14,14,1,0,11.484375,5.915,3.5,7.5647187,3.7664227,2.1670659,1.8994619,2,0,1,0,3.4430001,-3.1737001,5.9867592,0,1,12,1,2,3,0,0,0,0.58993101,-0.58993101,0.39691597,0.52003765,144.48499,16.917038,0,0,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.80890632,0.080542184,0.080542184,0.1910937,0.91945779,0.11055151,161.40202,16.070677,16.070677,38.12915,183.46051,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,199.53119,0,0,0,199.53119,0,5,1,2,0,0,0.86666667,3.2914,10.999887,0,20.14522,0,27.047791,0,0,158.78867,0,10.486856,5.8345499,23.862217,10.999887,0,13.672431,0,158.78867,0,20.14522,26.299999,0.59002918,5,3.0394096,7.4656386,199.53119,250.60469,13.566921,0,0,0,161.40202,24.562231,13.566921,198.22099,408,18,72 OC,Methanol,DSSTox2DMolFile,0.33399999,67-56-1,5.2291722,1,1,0,0,1,0,0,0,6,1,2,2,1,7.5097752,1.2516291,0,0,1,0,0,4,0,0,1,0,0,1,-2.1208301,-0.25895673,0.31579092,2.0544915,-2.2057691,-0.26203239,0.29174978,1.971117,-1.8959461,-0.16761988,0.38912594,2.257108,4.372828,0,0,0,5,0,1,1,0,0,5,0,2,1.4472136,1,1,1,0.44721359,0,0,0,0,0.83357197,1,0,-0.79947412,-0.24217759,0.018489556,1.2547024,-0.87318265,-0.23848191,-0.023556227,1.1937971,-0.49949074,-0.14240223,0.06795232,1.4285204,1.318568,2.0318065,0.91229153,-0.11069764,-0.11069764,0.34379137,0,0,0.80431288,0,14,14,1,0,2,0,-0,2,0,-0,0,1,1,1,0,-0.40400001,0.61199999,0.88550556,0,1,0,1,0,0,0,0,0,0.21748719,-0.21748719,1,1,0,0,0,0,35.658428,0,0,0,0,0,0,13.566921,0,0,0,0.27560842,0.27560842,1,0.72439158,0.72439158,0,13.566921,13.566921,49.225349,35.658428,35.658428,0,0,0,0,0,0,1,0,0,0,1,0,49.225349,0,0,0,49.225349,0,1,0,0,0,0,1,-0.3915,25.385227,0,0,0,0,35.383869,0,0,0,0,0.81427997,0,25.385227,0,0,0,0,0,35.383869,20.23,1,1,-0,1,49.225349,33.602375,0,0,0,0,35.658428,0,13.566921,32.042,1,0,2 OC(C)C,Isopropyl alcohol,DSSTox2DMolFile,1.118,67-63-0,11.416344,1,1,0,0,1,0,0,0,12,1,2,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,1,0,0,2.3237901,-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 O=C(C)C,2-Propanone,DSSTox2DMolFile,0.796,67-64-1,10.082758,1,1,0,0,1,0,0,0,10,0,1,4,2,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.5914834,-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 [SH0](=O)(C)C,Sulfinylbis-methane (9CI),DSSTox2DMolFile,0.54799998,67-68-5,11.222758,1,1,0,0,1,0,0,0,10,0,1,4,2,15.709506,1.5709506,0,0,2,0,0,6,0,0,1,0,1,2.3237901,-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,-0.64900976,0.0094591025,0.86201519,0,1.9099225,0,14,14,1,0,4,1.3333334,0,6.125,2.4305553,0,3.7217879,1,0,1,0,-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,-0.0052999998,0,24.085844,19.549404,0,0,63.382347,0,0,0,0,1.99904,24.085844,0,0,0,0,0,0,82.931755,36.279999,0.95443398,2.5849626,1,3.5032582,91.913994,75.785927,16.008261,0,0,0,62.769024,13.136708,16.008261,78.135002,9,0,12 S(=O)(=O)(C)C,Methane sulfonylbis-,NIST3DMolFile,0.80000001,67-71-0,12.024758,1,1,0,0,2,0,0,0,11,0,2,5,2,18.543972,1.6858157,0,0,2,0,0,6,0,0,2,0,1,3.0237157,-2.4905143,-0.27440691,0.13485776,2.4671137,-2.5465729,-0.1816,0.123,2.3647397,-2.1115627,0.087059997,0.1057,2.8335414,13.035242,0,0,0,10,0,4,2,0,0,10,0,4.5,4.0412416,2,2,2,3.4494898,0,0,0,0,1.0469025,2,0,-0.9151265,-0.34654158,-0.025142239,1.7956506,-0.85419613,-0.3416,-0.037,1.7163097,-0.45229715,-0.072939999,-0.054299999,2.0941455,3.2436569,7.441843,7.441843,-0.84950638,-0.84950638,0.17245664,1.3583624,0,2.0900197,0,14,14,1,0,5,1,0,6.9609375,1.53125,0,2.1317871,2,0,1,0,-0.55000001,0.29829001,2.0147543,0,1,0,1,0,0,0,0,0,1.0369416,-1.0369416,0.5,0.45933557,0,0,0,0,0,0,62.769024,0,6.5127993,0,0,0,0,32.016521,0.064293243,0.38035491,0.31606168,0.93570673,0.61964512,0.61964512,6.5127993,38.529324,32.016521,94.785545,62.769024,62.769024,0.5,1,0,0,0,0,1,0,0,0,1,0,101.29835,0,0,0,101.29835,0,1,0,0,0,0,1,-0.33919999,0,48.171688,6.8792672,0,0,63.382347,0,0,0,0,2.0767801,48.171688,0,0,0,0,0,0,70.261612,34.139999,0.90438145,3,0.9709506,4.25,101.29835,84.139641,32.016521,0,0,0,62.769024,6.5127993,32.016521,94.134003,16,0,20 O=C(O)c1c(O)cccc1,Benzoic acid 2-hydroxy-,DSSTox2DMolFile,2.49,69-72-7,18.726757,1,1,0,0,3,0,6,0,16,3,6,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.4522195,-2.1709793,-0.62934113,0.68945879,2.1936312,-2.1012006,-0.55085629,0.7430222,2.3323722,-1.8643987,-0.4516463,0.82462782,2.4917603,7.517242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.7152143,2.728688,2.0773504,2.9831634,0,0,0.8750453,5,0,-0.75821775,-0.48944166,0.15040919,1.9886007,-0.85426527,-0.35058248,0.1821873,2.1185956,-0.42783704,-0.23844305,0.25775439,2.2727766,3.0430934,6.6146646,1.6588919,0.64015943,0.90837193,-1.2585945,0,4.4170513,3.6347482,-1.0069259,4.9767804,14,1.1925596,2.792654,8.1000004,3.4082839,1.9911112,5.5951948,2.2441437,1.2599444,1.2556422,3,2,1,0,1.273,-0.99233001,3.5745182,0,1,6,1,1,1,0,0,0,0.5905295,-0.5905295,0.5524615,0.43442106,63.233978,2.2085397,8.458519,0,0,0,14.708499,0,0,13.566921,13.566921,0,13.566921,0,0.78133667,0.31475267,0.10491756,0.21866332,0.6852473,0.11374577,101.03488,40.700764,13.566921,28.275419,88.609535,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.3103,0,0,0,129.3103,0,3,0,1,0,0,0.69999999,1.0904,25.385227,7.7454643,0,25.385227,27.047791,0,0,70.572739,0,5.2434282,3.5066099,23.862217,25.385227,25.385227,8.4290028,0,70.572739,7.7454643,0,57.529999,0.72192812,4.321928,2.1508632,6.3392239,129.3103,150.9339,0,0,0,0,73.901039,14.708499,40.700764,138.12199,114,12,46 BrCC(=O)c1ccccc1,Acetophenone 2-bromo- (8CI),Chemidplus3DMolFile,5.8239999,70-11-1,22.59955,1,1,0,0,1,0,6,0,17,0,1,10,8,25.835384,1.5197284,0,1,8,0,0,7,0,0,1,0,0,2.2869501,-2.2200429,-0.60171217,0.65077096,2.2810965,-2.2626815,-0.49321437,0.75742108,2.3103373,-1.9136431,-0.45733726,0.80348897,2.5974474,9.9004488,2,0.2,6,17,1,10,2,2,0.2,10,0,7.3973413,6.9660673,4.5938582,5.3973413,4.842535,4.1070914,2.5142369,3.5580783,0,0,1.0253808,6,0,-0.74817365,-0.37378854,0.072349817,2.0217912,-0.86227697,-0.24923216,0.17894123,2.13469,-0.41906404,-0.20418455,0.25699002,2.3373766,1.9445856,2.9578621,2.9578621,2.8947239,2.8947239,-2.7839861,0,3.9672804,4.2685418,0,14,14,1,0,8.1000004,4,2.2857144,7.3404922,3.5813148,2.0262625,2.6288612,1,0,1,0,2.3929999,-2.78332,4.5214429,1,1,6,1,1,2,0,0,0,0.36237699,-0.36237699,0.50908375,0.80138886,81.251015,0,15.852162,8.458519,0,0,0,0,43.624847,0,0,0,13.566921,0,0.91664129,0.35140124,0.08335872,0.08335872,0.64859873,0,149.18654,57.191769,13.566921,13.566921,105.56169,0,0.5,1,0,0,0,0,1,0,0,0,1,0,162.75346,0,0,0,162.75346,0,3,1,1,0,0,0.60000002,2.2642,0,5.6876111,0,18.737934,27.047791,0,0,88.215919,0,45.954094,4.4566498,23.862217,0,0,3.185575,0,88.215919,24.425547,45.954094,17.07,0.72192812,4.321928,2.3375406,6.3134742,162.75346,187.23872,13.566921,0,0,0,140.72803,8.458519,13.566921,199.047,121,11,44 Fc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1,Benzene 1-fluoro-2 4-dinitro-,DSSTox2DMolFile,4.71,70-34-8,18.525379,1,1,0,0,0,0,6,0,16,0,0,13,9,33.735336,2.1084585,0,0,6,0,1,3,0,2,4,0,0,2.5624354,-2.0658691,-0.59760588,0.63700992,2.2995436,-2.0443888,-0.44849774,0.78337342,2.3566954,-1.886286,-0.44311127,0.7899453,2.4703379,6.9946208,2,0.15384616,6,16,2,13,1,2,0.15384616,8,0,10.008072,6.1374354,3.2320509,3.8533711,6.0197444,3.1045265,1.7380339,2.4663265,0,0,1.0708354,6,0,-0.67710376,-0.41832727,0.062961057,2.090766,-0.81283867,-0.2282982,0.21758157,2.1624329,-0.49557126,-0.19743259,0.17850277,2.2799933,5.9121728,3.2100189,3.2100189,2.3072875,2.3072875,-2.7880547,0,5.5849376,4.0514688,0,14,14,1,0,11.076923,4.4814816,2.7210884,7.4631085,2.9079671,1.7095572,1.6694211,6,0,1,0,1.964,-3.2603199,3.805779,1,1,6,1,1,2,0,0,0,1.230746,-1.230746,0.26090577,0.20986904,15.808495,23.864563,0,15.808495,9.0208454,6.6995511,6.6995511,0,0,0,11.908636,0,67.862099,0,0.42740682,0.50592756,0.43039981,0.57259315,0.49407241,0.14219338,67.39019,79.770729,67.862099,90.282043,77.901497,22.419949,0.5,1,0,0,0,0,1,0,0,0,1,0,157.67223,0,0,0,157.67223,0,3,1,1,0,0,0,1.6421,0,14.171232,9.1210184,101.87002,0,0,0,52.929554,0,20.473608,3.97088,14.171232,14.960114,110.99104,0,5.513495,52.929554,0,0,91.639999,0.6193822,4.7004399,2.4961061,7.1105013,157.67223,170.96371,0,0,0,0,89.810135,67.862099,0,186.09799,240,18,62 O=C(CC)c1ccc(O)cc1,1-Propanone 1-(4-hydroxyphenyl)-,DSSTox2DMolFile,3.1199999,70-70-2,24.111931,1,1,0,0,2,0,6,0,21,1,3,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.3070953,-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,-0.2259299,0.22195713,2.4205208,2.5117736,4.9985542,3.0448475,1.8003955,1.7353981,-1.9033437,0,4.170486,4.3303161,-0.16604894,7.7009044,14,1.5676311,0.10825193,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,2,1,1,0,1.926,-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 OCCC,Propyl alcohol,DSSTox2DMolFile,1.2539999,71-23-8,11.416344,1,1,0,0,1,0,0,0,12,1,2,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,1,0,0,1.9747449,-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,-0.0059091984,1.8087028,-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 OCCCCC,Pentyl alcohol,DSSTox2DMolFile,1.97,71-41-0,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,2.3390923,-2.6183162,-0.21643239,0.28645083,2.563967,-2.5187557,-0.14262672,0.27622613,2.6976855,-2.3755929,-0.12262645,0.35052034,2.8059387,13.118484,3,0.60000002,0,17,0,5,5,3,0.60000002,17,0,4.8284273,4.2756405,3.8284271,3.8284271,2.9142137,2.5233345,2.2071068,2.2071068,0,0,0.70608479,5,0,-0.80258715,-0.22771914,-0.017662955,2.1000438,-0.87369984,-0.12956975,-0.024760753,2.2090032,-0.53068727,-0.1231001,0.0437355,2.306824,1.3328846,2.2642844,1.1676373,1.4265283,1.4265283,-0.79976505,0,0,2.6218555,0,14,14,1,0,6,5,5.3333335,6,5,5.3333335,5,1,1,1,0,1.4349999,-0.94742,2.7265885,0,1,0,1,0,3,0,0,0,0.22042599,-0.22042599,0.82614315,1,76.833931,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,0,0,0,0,1,1.1689,25.385227,0,0,20.926258,0,0,0,0,56.605217,33.326015,2.6610799,0,25.385227,0,0,0,56.605217,20.926258,33.326015,20.23,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,88.150002,35,3,18 c1ccccc1,Benzene pure,DSSTox2DMolFile,2.8800001,71-43-2,14.560758,1,1,0,0,0,0,6,0,12,0,0,6,6,12,1,0,0,6,0,0,6,0,0,0,0,0,2.1176472,-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 Clc1ccc(C(=O)O)cc1,Benzoic acid 4-chloro-,DSSTox2DMolFile,3.1099999,74-11-3,19.437965,1,1,0,0,2,0,6,0,15,2,4,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,0,2,0,0,2.3101141,-2.1482244,-0.64339185,0.68334568,2.1729543,-2.0987673,-0.52716708,0.8401674,2.3048825,-1.8350458,-0.43871009,0.88027,2.485405,6.8440351,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,5.7987566,3.809401,4.5604777,4.6983771,3.0660448,2.0713673,2.9663265,0,0,0.9309895,6,0,-0.71990442,-0.42070416,0.11111356,1.9509106,-0.85408163,-0.30472085,0.26326239,2.0879037,-0.40184882,-0.22356884,0.29926881,2.2545083,2.5859082,4.5423222,1.7784796,1.7415274,2.0475061,-2.1948819,0,4.4522963,3.8640091,-0.99022537,4.9943657,14,1.0565019,2.7590306,8.1000004,3.4082839,2.2857144,6.5776882,2.6963224,1.7697511,1.7735568,2,1,1,0,2.175,-2.0885701,3.9296601,0,1,6,1,1,1,0,0,0,0.48314336,-0.48314336,0.67111802,0.53112835,63.233978,6.7282863,0,0,0,0,14.708499,0,29.581947,13.566921,0,0,13.566921,0,0.80001336,0.40113991,0.095956229,0.19998664,0.59886009,0.1040304,113.11113,56.71579,13.566921,28.275419,84.670761,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,141.38655,0,0,0,141.38655,0,3,0,1,0,0,0.69999999,2.0381999,0,7.7454643,0,25.385227,27.047791,0,3.5006065,70.572739,0,39.148643,3.84113,23.862217,0,25.385227,6.6861815,0,70.572739,7.7454643,39.148643,37.299999,0.72192812,4.321928,2.3442218,6.3056221,141.38655,162.76015,0,0,0,0,99.544212,14.708499,27.133842,156.56799,120,11,46 N#CC,Acetonitrile,DSSTox2DMolFile,0.72299999,75-05-8,6.620379,1,1,0,0,1,0,0,0,6,0,1,3,1,8.7548876,1.4591479,0,0,2,0,0,3,0,1,0,0,0,2.1338935,-1.9913052,-0.16748865,0.17222041,2.0534635,-1.9084399,-0.073576674,0.25565678,2.1380835,-1.8091146,-0.015355899,0.31717566,2.2437553,3.939621,0,0,0,5,0,2,1,0,0,4,1,2.7071068,1.9472136,1.5,1.7071068,1.4142135,0.72360682,0.5,0.70710677,0,0,0.69266051,2,0,-0.66857392,-0.25056693,-0.036484219,1.286081,-0.5898878,-0.15760729,0.051016603,1.3655438,-0.47100025,-0.097863324,0.099456452,1.4863209,1.8538809,2.0807157,2.0807157,0.18954581,0.18954581,-0.23269081,0,1.0982983,1.2183409,0,14,14,1,0,3,2,0,1.455552,0.411008,0,0.19941451,1,0,1,0,-0.096000001,0.024730001,1.3295102,0,1,0,1,0,0,0,0,0,0.19582969,-0.19582969,0.62062538,1,0,20.299505,29.408449,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.2630448,0,0,0.73695517,0,67.450447,17.742489,0,0,49.707954,0,0.5,1,0,0,0,0,1,0,0,0,1,0,67.450447,0,0,0,67.450447,0,1,0,0,0,0,1,0.52988398,0,0,0,47.661102,0,0,0,0,0,33.326015,1.1287,0,31.059357,0,16.601746,0,0,0,33.326015,23.790001,0.99107605,2,0.91829586,2.5,67.450447,54.902798,17.742489,0,0,0,29.408449,20.299505,17.742489,41.052998,4,0,6 NC(C)C,2-Aminopropane,DSSTox2DMolFile,2.1370001,75-31-0,12.381137,1,1,0,0,1,0,0,0,13,1,2,4,3,14.821504,1.1401157,0,0,3,0,0,9,0,1,0,0,0,2.3237901,-2.5540972,0.024451068,0.11845256,2.4704275,-2.6961145,0.123,0.2142,2.4806538,-2.2908499,0.096270002,0.1057,2.7280548,9.1788626,0,0,0,12,0,3,2,0,0,12,0,3.5773504,3.1547005,2.5773504,2.5773504,1.7320508,1.4880339,1.1547005,1.1547005,0,0,0.68146282,2,0,-0.84214652,-0.13554893,-0.041547444,1.8755,-1.3632258,-0.037,0.054200001,1.8984251,-0.51999837,-0.063730001,-0.054299999,2.0945027,2.0741651,1.0670074,0.4114266,-2.7846432,0.42855823,-0.27915227,0,0,1.8649181,0.99939626,14,3.781126,1.0050918,4.418973,4,1.3333334,0,4,1.3333334,0,1.3333334,1,2,1,0,0.177,0.063680001,1.8685523,0,1,0,1,0,0,0,0,0,0.13291439,-0.13291439,0.69155943,1,58.816898,6.6995511,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.21310012,0,0,0.78689986,0,83.258942,17.742489,0,0,65.516449,0,0.5,1,0,0,0,0,1,0,0,0,1,0,83.258942,0,0,0,83.258942,0,1,0,0,0,0,1,0.35350001,32.897186,0,3.9819686,0,0,0,0,0,0,66.652031,1.93234,0,0,0,3.9819686,32.897186,0,0,66.652031,26.02,0.95443398,2.5849626,1,3.5032582,83.258942,73.430267,0,0,0,0,65.516449,0,17.742489,59.112,9,0,12 NC(C)(C)C,2-Propanamine 2-methyl-,DSSTox2DMolFile,2.1029999,75-64-9,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,3.0237157,-2.6476543,0.024717076,0.03657829,2.5711322,-2.7571764,0.123,0.123,2.5913563,-2.3829279,0.1057,0.1057,2.8319228,11.365277,0,0,0,15,0,4,2,0,0,15,0,4.5,4.0773501,3.5,3.5,2,1.7886752,1.5,1.5,0,0,0.67477733,2,0,-0.84162992,-0.13528292,-0.13528292,2.074156,-1.3632241,-0.037,-0.037,2.111033,-0.52226675,-0.0574411,-0.054299999,2.2955673,2.0838382,1.0846634,0.4525508,-2.5469415,0.69513899,-0.51986223,0,0,2.3193038,0.99943733,14,3.7505045,1.0047843,4.4609828,5,1,0,5,1,0,1,1,2,1,0,0.58399999,-0.26352999,2.2793231,0,1,0,1,0,0,0,0,0,0.13433827,-0.13433827,0.57418275,1,88.225349,0,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.16743279,0,0,0.83256721,0,105.96783,17.742489,0,0,88.225349,0,0.5,1,0,0,0,0,1,0,0,0,1,0,105.96783,0,0,0,105.96783,0,1,0,0,0,0,1,0.74360001,32.897186,0,0,0,0,0,0,0,0,99.978043,2.3940401,0,0,0,0,32.897186,0,0,99.978043,26.02,0.90438145,3,0.9709506,4.25,105.96783,91.957741,0,0,0,0,88.225349,0,17.742489,73.139,16,0,20 OC(C)(C)C,2-Propanol 2-methyl-,DSSTox2DMolFile,1.209,75-65-0,14.50993,1,1,0,0,1,0,0,0,15,1,2,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,3.0237157,-2.5979302,0.025702963,0.049062133,2.5651371,-2.5873539,0.043244351,0.123,2.5996594,-2.3625805,0.1057,0.1280573,2.7966135,10.93207,0,0,0,14,0,4,2,0,0,14,0,4.5,3.9472136,3.5,3.5,2,1.7236068,1.5,1.5,0,0,0.71809322,2,0,-0.8065837,-0.14578843,-0.13429704,2.0246122,-0.87461114,-0.12411241,-0.037,2.0762441,-0.5291757,-0.054299999,-0.052053757,2.2263296,1.3602756,2.1047599,1.0790228,0.67899287,0.67899287,-0.3960638,0,0,2.16747,0,14,14,1,0,5,1,0,5,1,0,1,1,1,1,0,0.80599999,-0.36963001,2.1630092,0,1,0,1,0,0,0,0,0,0.22567208,-0.22567208,0.56221604,1,88.225349,0,0,0,0,0,0,0,0,0,0,13.566921,0,0,0.86671954,0.13328046,0.13328046,0.13328046,0.86671954,0,88.225349,13.566921,13.566921,13.566921,88.225349,0,0.5,1,0,0,0,0,1,0,0,0,1,0,101.79227,0,0,0,101.79227,0,1,0,0,0,0,1,0.77719998,25.385227,0,0,0,0,0,0,0,0,99.978043,2.19718,0,25.385227,0,0,0,0,0,99.978043,20.23,0.90438145,3,0.9709506,4.25,101.79227,89.184799,0,0,0,0,88.225349,0,13.566921,74.123001,16,0,20 BrC(Br)(Br)CO,Ethanol 2 2 2-tribromo-,DSSTox2DMolFile,3.1129999,75-80-9,15.472379,1,1,0,0,1,0,0,0,9,1,2,6,4,17.01955,1.8910611,0,3,2,0,0,3,0,0,1,0,0,3.1684899,-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,-0.28673705,0.0068013263,1.6215192,-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,-2.295476e-005,11.639117,14,1.0002682,1.3684975e-005,6,1.6326531,5.3333335,17.960459,6.0163388,23.828239,18.009367,1,1,1,0,1.72208,-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 OCC(C)(C)C,1-Propanol 2 2-dimethyl-,NIST2DMolFile,2.1300001,75-84-3,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,3.1684899,-2.6779606,0.020667398,0.034448106,2.633121,-2.6298962,0.1065544,0.123,2.7072532,-2.4360137,0.1057,0.12406813,2.8741162,13.118484,0,0,0,17,0,5,3,1,0.2,17,0,5.2071066,4.6543202,4.2071066,4.2071066,2.5606601,2.1697812,1.8535534,1.8535534,0,0,0.70608479,3,0,-0.80306095,-0.16734186,-0.12555189,2.1898646,-0.88031578,-0.083035849,-0.037,2.2627873,-0.53202349,-0.059273053,-0.054299999,2.3969398,1.3389132,2.2954483,1.1928139,0.90997601,0.90997601,-0.60393089,0,0,2.6218555,0,14,14,1,0,6,1.6326531,5.3333335,6,1.6326531,5.3333335,1.6326531,1,1,1,0,1.308,-0.32052001,2.6447117,0,1,0,1,0,1,0,0,0,0.22042826,-0.22042826,0.82539386,1,88.225349,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.89045751,0.1095425,0.1095425,0.1095425,0.89045751,0,110.28382,13.566921,13.566921,13.566921,110.28382,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,123.85075,0,0,0,123.85075,0,2,0,0,0,0,1,1.0247999,25.385227,0,0,20.926258,0,0,0,0,0,99.978043,2.6540799,0,25.385227,0,0,0,0,20.926258,99.978043,20.23,0.85240519,3.321928,1.5058231,4.7979026,123.85075,107.71227,0,0,0,0,110.28382,0,13.566921,88.150002,28,3,24 OC(CC)(C)C,2-Butanol 2-methyl-,DougDB3DMolFile,1.827,75-85-4,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,3.1684899,-2.6476941,0.023065234,0.050442714,2.6142364,-2.6210725,0.047547761,0.123,2.6682718,-2.4100614,0.1057,0.12688483,2.8489153,13.118484,1,0.2,0,17,0,5,3,1,0.2,17,0,5.2071066,4.6543202,4.2071066,4.2071066,2.5606601,2.2842669,2.0606601,2.0606601,0,0,0.70608479,3,0,-0.80573153,-0.14624111,-0.13319287,2.1611168,-0.87469232,-0.11707724,-0.037,2.2281003,-0.53091723,-0.054299999,-0.052149121,2.3657482,1.362155,2.2334204,1.2023194,0.9183141,0.9183141,-0.62348318,0,0,2.6218555,0,14,14,1,0,6,1.6326531,5.3333335,6,1.6326531,5.3333335,1.6326531,1,1,1,0,1.42,-0.57139999,2.6378894,0,1,0,1,0,1,0,0,0,0.22567318,-0.22567318,0.56185693,1,104.03384,0,0,0,0,0,0,0,0,0,0,13.566921,0,0,0.88463581,0.11536422,0.11536422,0.11536422,0.88463581,0,104.03384,13.566921,13.566921,13.566921,104.03384,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,117.60076,0,0,0,117.60076,0,2,0,0,0,0,1,1.1673,25.385227,0,0,0,0,0,0,0,18.868406,99.978043,2.65888,0,25.385227,0,0,0,18.868406,0,99.978043,20.23,0.85240519,3.321928,1.5058231,4.7979026,117.60076,107.71227,0,0,0,0,104.03384,0,13.566921,88.150002,28,3,24 O=C(C(C)(C)C)C,2-Butanone 3 3-dimethyl-,DSSTox2DMolFile,1.558,75-97-8,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,3.6027832,-2.6174078,0.023891391,0.030596517,2.6171432,-2.5670457,0.123,0.123,2.6826112,-2.3779454,0.1057,0.1057,2.8632171,14.076484,0,0,0,18,1,6,3,1,0.16666667,17,0,6.0773501,5.4082484,5,5.0773501,2.9433756,2.4541242,2.25,2.3660254,0,0,0.6976012,3,0,-0.77033156,-0.13610861,-0.12940349,2.2129169,-0.83024716,-0.037,-0.037,2.2787178,-0.52273691,-0.054299999,-0.054299999,2.43241,1.6688086,2.6213703,2.6213703,1.1753733,1.1753733,-1.0802426,0,0.68980318,2.9990311,0,14,14,1,0,7,1.8518518,2.6666667,6.0467501,1.5544815,2.1675832,1.3427944,1,0,1,0,1.298,-0.54192001,3.04356,0,1,0,1,0,1,0,0,0,0.29607168,-0.29607168,0.50758535,1,88.225349,29.408449,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90285695,0.097143024,0.097143024,0.097143024,0.90285695,0,126.09232,13.566921,13.566921,13.566921,126.09232,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,139.65924,0,0,0,139.65924,0,2,1,0,0,0,1,1.6215,0,5.6876111,23.862217,0,0,0,0,0,0,133.30406,3.0136001,23.862217,0,0,0,0,0,5.6876111,133.30406,17.07,0.80309099,3.5849626,1.5566567,5.2844763,139.65924,126.23975,13.566921,0,0,0,117.6338,8.458519,13.566921,100.161,42,6,30 O=C(O)C(C)(C)C,Propanoic acid 2 2-dimethyl-,DSSTox2DMolFile,2.7460001,75-98-9,17.07193,1,1,0,0,2,0,0,0,17,2,4,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,3.6027832,-2.587636,-0.058376636,0.023968587,2.6099417,-2.5524971,0.011556854,0.123,2.6634684,-2.3633971,0.095929936,0.1057,2.8360503,11.89007,0,0,0,16,1,6,2,1,0.16666667,15,0,6.0773501,4.8554621,4,4.0773501,2.9433756,2.177731,1.75,1.7886752,0,0,0.80190569,3,0,-0.75815809,-0.22713117,-0.13603142,2.1396313,-0.8832823,-0.16088015,-0.037,2.187526,-0.52243322,-0.083223358,-0.054299999,2.3444662,2.2966576,4.8436933,2.0498035,0.30137596,0.43309787,-0.55729973,0,0.95449221,2.7602823,-0.98847747,5.0665817,14,1.0649056,2.6609509,7,1.8518518,2.6666667,6.0467501,1.5544815,2.1675832,1.3427944,2,1,1,0,1.122,-0.19904999,2.7343135,0,1,0,1,0,1,0,0,0,0.41096833,-0.41096833,0.7311666,0.63660622,88.225349,0,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.78260994,0.20861323,0.10430662,0.21739005,0.79138678,0.11308342,101.79227,27.133842,13.566921,28.275419,102.93385,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,130.06769,0,0,0,130.06769,0,2,0,0,0,0,0,1.1171,0,7.7454643,23.862217,25.385227,0,0,0,0,0,99.978043,2.70908,23.862217,0,25.385227,0,0,0,7.7454643,99.978043,37.299999,0.80309099,3.5849626,1.5566567,5.2844763,130.06769,114.79279,0,0,0,0,88.225349,14.708499,27.133842,102.133,42,6,30 OC(C#C)(CC)C,1-Pentyn-3-ol 3-methyl-,DSSTox2DMolFile,1.677,77-75-8,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,3.4051423,-2.5597196,-0.28487307,0.3566322,2.5586934,-2.5564308,-0.29572454,0.30290166,2.597106,-2.3317468,-0.12773092,0.49777585,2.7844152,10.93207,1,0.16666667,0,16,0,6,3,2,0.33333334,15,1,5.9142137,4.7316709,4.2844572,4.9142137,3.1213202,2.322942,2.0993352,2.6213202,1,1,0.6976012,4,0,-0.77818072,-0.25598162,-0.038995292,2.0684671,-0.87928259,-0.25369427,-0.037,2.1133382,-0.52459311,-0.11238351,0.087749377,2.2876992,1.2975215,3.6423507,2.3104825,0.86028159,0.86028159,-0.70818424,0,1.0986123,2.8840919,0,14,14,1,0,7,2.34375,2.6666667,5.6331449,1.806444,1.9573671,1.4537086,1,1,1,0,1.385,-1.16284,2.9844105,0,1,0,1,0,2,0,0,0,0.27324229,-0.27324229,0.65896159,0.77744377,74.625397,0,0,0,0,0,0,45.216946,0,0,0,13.566921,0,0,0.89830601,0.44062808,0.101694,0.101694,0.55937195,0,119.84234,58.783867,13.566921,13.566921,74.625397,0,0.5,1,0,0,0,0,1,0,0,0,1,0,133.40926,0,0,0,133.40926,0,2,0,0,0,0,0,0.780608,25.385227,0,0,17.030573,31.488184,0,0,0,18.868406,66.652031,2.9747801,0,25.385227,0,17.030573,0,18.868406,31.488184,66.652031,20.23,0.80309099,3.5849626,1.7723389,5.2655835,133.40926,126.23975,0,0,0,0,119.84234,0,13.566921,98.144997,44,6,28 S(=O)(=O)(C=C)C=C,Ethene 1 1'-sulfonylbis-,DSSTox2DMolFile,4.4099998,77-77-0,15.544758,1,1,0,0,2,0,0,0,13,0,2,7,4,22.595942,1.7381493,0,0,4,0,0,6,0,0,2,0,1,3.4266384,-2.3062949,-0.63082272,0.61069912,2.275856,-2.2493701,-0.61916971,0.62601203,2.3066533,-1.8582635,-0.45719868,0.8097173,2.7060335,13.035242,2,0.33333334,0,12,2,6,2,2,0.33333334,10,0,5.9142137,4.6101556,2.5689142,3.4142137,3.1213202,3.23071,0.81649661,1.4142135,0,0,0.92502481,4,0,-0.86918461,-0.33558348,0.04965657,1.806736,-0.7683112,-0.31938651,0.059191428,1.8436457,-0.3849664,-0.16270398,0.22530836,2.133878,3.1896057,5.7468338,5.7468338,0.35543698,0.35543698,-0.7904833,1.3570443,1.3861929,2.8452549,0,14,14,1,0,7,2.34375,2.6666667,6.9335442,2.3172872,2.6312664,2.2952876,2,0,1,0,-0.066,-0.22767,2.9239728,0,1,0,1,0,2,0,0,0,0.98822027,-0.98822027,0.37491244,0.47140762,0,0,58.816898,0,0,0,35.569111,0,6.5127993,0,0,0,0,32.016521,0.49151364,0.2898787,0.24087907,0.50848639,0.71012133,0.2676073,65.329697,38.529324,32.016521,67.585632,94.386009,35.569111,0.5,1,0,0,0,0,1,0,0,0,1,0,132.91533,0,0,0,132.91533,0,2,1,0,0,0,1,0.6882,0,48.171688,6.8792672,0,0,0,0,32.016685,0,64.201584,2.93138,48.171688,0,0,0,0,32.016685,0,71.080856,34.139999,0.80309099,3.5849626,1.7723389,5.2655835,132.91533,121.19459,32.016521,0,0,0,94.386009,6.5127993,32.016521,118.156,44,6,28 NCC(C)C,1-Propanamine 2-methyl-,DSSTox2DMolFile,2.7379999,78-81-9,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.5395389,-2.6237764,0.023272609,0.11822265,2.5510242,-2.7092075,0.123,0.2142,2.6059375,-2.3682494,0.096270002,0.1057,2.8042753,11.365277,1,0.25,0,15,0,4,3,1,0.25,15,0,4.2844572,3.8618073,3.284457,3.284457,2.2700555,1.9711971,1.5629488,1.5629488,0,0,0.67477733,3,0,-0.84049296,-0.13672739,-0.041777354,2.0445354,-1.3633969,-0.037,0.054200001,2.0911677,-0.52919638,-0.063730001,-0.054299999,2.2617042,2.0674779,1.213971,0.51005954,-2.5824091,0.66604275,-0.49929971,0,0,2.3193038,0.99944413,14,3.7452164,1.0047331,4.4682384,5,2.25,4,5,2.25,4,2.25,1,2,1,0,0.68699998,-0.01265,2.3437788,0,1,0,1,0,1,0,0,0,0.13138795,-0.13138795,0.83158112,1,61.02544,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.17909507,0,0,0.82090491,0,99.067436,17.742489,0,0,81.324944,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,1,0.60110003,32.897186,0,0,18.439579,4.4107962,0,0,0,0,66.652031,2.38924,0,0,4.4107962,0,32.897186,0,18.439579,66.652031,26.02,0.90438145,3,1.5219281,4.1971598,99.067436,91.957741,0,0,0,0,81.324944,0,17.742489,73.139,18,2,16 N#CC(C)C,Propanenitrile 2-methyl-,DSSTox2DMolFile,1.381,78-82-0,12.807551,1,1,0,0,1,0,0,0,12,0,1,5,3,15.368066,1.2806721,0,0,4,0,0,7,0,1,0,0,0,2.6395078,-2.4548125,-0.13259028,0.12931097,2.4600148,-2.3716247,-0.027494285,0.22483274,2.5459337,-2.2387142,0.0086344741,0.25998241,2.6790459,8.3124495,0,0,0,11,0,4,2,1,0.25,10,1,4.2844572,3.5245638,3.0773504,3.284457,2.2700555,1.6669824,1.4433757,1.5629488,0,0,0.67477733,3,0,-0.75024277,-0.22263907,-0.080137998,1.8360388,-0.68414634,-0.12753534,0.014146963,1.9235241,-0.5209651,-0.090921052,0.024381576,2.03971,1.8797214,2.2683973,2.2683973,0.67901313,0.67901313,-0.72547787,0,1.0982966,2.1271119,0,14,14,1,0,5,2.25,4,3.500288,1.3970881,2.0331521,0.97804207,1,0,1,0,0.74900001,-0.37880999,2.2261519,0,1,0,1,0,1,0,0,0,0.19589517,-0.19589517,0.46696961,1,58.816898,22.508045,0,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.17909507,0,0,0.82090491,0,99.067436,17.742489,0,0,81.324944,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,0,1.165984,0,0,0,47.661102,4.4107962,0,0,0,0,66.652031,2.0451,0,31.059357,4.4107962,16.601746,0,0,0,66.652031,23.790001,0.90438145,3,1.5219281,4.1971598,99.067436,91.957741,17.742489,0,0,0,61.02544,20.299505,17.742489,69.107002,18,2,16 O=CC(C)C,Propanal 2-methyl-,DSSTox2DMolFile,2.5669999,78-84-2,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,3,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.612699,-2.4928846,-0.15417956,0.023623331,2.488667,-2.4428632,-0.061033688,0.123,2.555517,-2.2605522,0.036130495,0.1057,2.7272851,9.7036562,1,0.25,0,12,1,4,2,1,0.25,11,0,4.2844572,3.5629489,3.1547005,3.284457,2.2700555,1.7237362,1.4880339,1.5629488,0,0,0.71809322,3,0,-0.76254344,-0.21644384,-0.13637666,1.9040682,-0.82873696,-0.18031637,-0.037,1.9620574,-0.51903629,-0.099406697,-0.054299999,2.1190188,1.625378,2.3334818,2.3334818,0.719513,0.719513,-0.60025281,0,0.68982399,2.0902624,0,14,14,1,0,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,1,0,1,0,1.016,-0.033989999,2.1927962,0,1,0,1,0,1,0,0,0,0.28830999,-0.28830999,0.71778381,1,58.816898,2.2085397,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.63140106,0.14037044,0.14037044,0.36859894,0.85962957,0.22822849,61.02544,13.566921,13.566921,35.625397,83.083916,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,1,0,0,0,1,0.84130001,0,0,44.007435,0,4.4107962,0,0,0,0,66.652031,2.0901999,23.862217,0,4.4107962,0,0,0,0,86.797249,17.07,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,13.566921,0,0,0,61.02544,22.058474,13.566921,72.106995,18,2,16 O=CC(=C)C,2-Propenal 2-methyl-,DougDB3DMolFile,3.6700001,78-85-3,11.842758,1,1,0,0,1,0,0,0,11,0,1,5,3,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.7442453,-2.2139485,-0.13022436,0.051214427,2.2102849,-2.1298738,-0.017241182,0.13133648,2.3159912,-1.9520591,0.056342125,0.17497768,2.4887016,7.517242,1,0.25,0,10,2,4,1,1,0.25,8,0,4.2844572,3.1927054,2.784457,3.284457,2.2700555,1.3779308,1.1422285,1.5629488,0,0,0.71809322,3,0,-0.74002367,-0.26387101,-0.11483271,1.6810811,-0.80488801,-0.17087537,-0.037,1.7658583,-0.47526446,-0.088715896,-0.02217773,1.9463756,1.6564072,2.4188566,2.4188566,0.89275348,0.89275348,-0.74085855,0,1.6113307,2.0441632,0,14,14,1,0,5,2.25,4,3.283824,1.2800241,1.783296,0.8406747,1,0,1,0,0.75099999,-0.13627,2.1486025,1,1,0,1,0,1,0,0,0,0.28471023,-0.28471023,0.80753285,0.9957357,31.616989,0,0,0,22.058474,0,0,29.408449,0,0,0,0,13.566921,0,0.63140106,0.44464561,0.14037044,0.36859894,0.55535436,0.22822849,61.02544,42.975372,13.566921,35.625397,53.675465,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,1,0,0,0,1,0.76139998,0,0,44.007435,0,0,3.185575,0,0,0,65.426811,2.0878,23.862217,0,0,3.185575,0,0,0,85.572029,17.07,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,13.566921,0,0,0,61.02544,22.058474,13.566921,70.090996,18,2,16 O=C(CC)C,Methyl ethyl ketone,DSSTox2DMolFile,1.2539999,78-93-3,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,3,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.6693285,-2.406759,0.023374069,0.033873834,2.4294217,-2.3589697,0.123,0.123,2.4990072,-2.1749749,0.1057,0.1057,2.6717668,9.7036562,1,0.25,0,12,1,4,3,1,0.25,11,0,4.2844572,3.615355,3.2071068,3.284457,2.2700555,1.7647843,1.5606601,1.6927054,0,0,0.71809322,3,0,-0.74611062,-0.13662593,-0.12612617,1.855559,-0.81062156,-0.037,-0.037,1.9150635,-0.50905418,-0.054299999,-0.054299999,2.075614,1.6588298,2.4388468,2.4388468,0.6787163,0.6787163,-0.60373735,0,0.68980336,2.0902598,0,14,14,1,0,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,1,0,1,0,0.57200003,-0.13838001,2.1942098,0,1,0,1,0,1,0,0,0,0.2960476,-0.2960476,0.51034462,1,29.408449,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.85962957,0.14037044,0.14037044,0.14037044,0.85962957,0,83.083916,13.566921,13.566921,13.566921,83.083916,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,1,0,0,0,1,0.98540002,0,5.6876111,23.862217,0,0,0,0,0,18.868406,66.652031,2.0971999,23.862217,0,0,0,0,18.868406,5.6876111,66.652031,17.07,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,13.566921,0,0,0,74.625397,8.458519,13.566921,72.106995,18,2,16 O=C(N)CC,Propionamide,NIST3DMolFile,0.91000003,79-05-0,11.849551,1,1,0,0,1,0,0,0,12,1,2,5,2,18.613178,1.5510982,0,0,3,0,0,7,0,1,1,0,0,2.6693285,-2.3809519,-0.17850527,0.26150504,2.3968208,-2.5353773,-0.11054705,0.2739099,2.4508784,-2.1481109,-0.054800499,0.28550449,2.6330049,7.950449,1,0.25,0,11,1,4,2,1,0.25,10,0,4.2844572,3.1927054,2.2071068,2.284457,2.2700555,1.5534594,1.0606601,1.115355,0,0,0.82025021,3,0,-0.82271534,-0.25295681,0.022466015,1.7843853,-1.3703568,-0.15343815,0.025729503,1.7921025,-0.50883746,-0.12408081,0.040779259,2.0037241,1.9946182,5.8849931,1.3531101,-0.34641269,-0.34641269,0.040583547,0,1.0134218,2.0112574,0,14,14,1,0,5,2.25,4,3.5279922,1.4121985,2.0658443,0.99644512,2,2,1,0,-0.338,-0.078230001,2.024188,0,1,0,1,0,1,0,0,0,0.37576172,-0.37576172,0.72865582,0.71484798,29.408449,15.808495,0,0,0,12.949531,0,0,0,17.742489,0,0,13.566921,0,0.70364696,0.34992009,0.15162656,0.29635304,0.65007991,0.14472649,62.959435,31.30941,13.566921,26.516451,58.166473,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,89.475883,0,0,0,89.475883,0,2,0,0,0,0,0.2,-0.1183,32.897186,5.2587838,23.862217,0,0,0,0,0,18.868406,33.326015,1.94854,23.862217,0,0,0,32.897186,18.868406,5.2587838,33.326015,43.09,0.90438145,3,1.5219281,4.1971598,89.475883,80.510796,13.566921,0,0,17.742489,45.216946,12.949531,31.30941,73.095001,18,2,16 O=C(N)C=C,2-Propenamide,DSSTox2DMolFile,2.1930001,79-06-1,10.515965,1,1,0,0,1,0,0,0,10,1,2,5,2,16.854753,1.6854753,0,0,3,0,0,5,0,1,1,0,0,2.7442453,-2.0921977,-0.51231223,0.41286707,2.0624952,-2.4573128,-0.46650133,0.36066359,1.9961846,-1.7680227,-0.30568409,0.5696795,2.373785,5.7640352,1,0.25,0,9,2,4,0,1,0.25,7,0,4.2844572,2.7700555,1.7844571,2.284457,2.2700555,1.1897227,0.69692343,1.115355,0,0,0.82025021,3,0,-0.81768042,-0.41876462,0.044206955,1.5597433,-1.3703068,-0.30055997,0.054200001,1.5270419,-0.42851061,-0.21092437,0.18011023,1.8344378,1.9891117,5.8231645,1.3406878,-0.13296869,-0.13296869,-0.11381793,0,1.9100022,1.9618111,0,14,14,1,0,5,2.25,4,2.8536677,1.053124,1.3185457,0.60105318,2,2,1,0,-0.27700001,-0.36533001,1.9741349,0,1,0,1,0,1,0,0,0,0.36609343,-0.36609343,0.8110131,0.72012812,29.408449,15.808495,0,0,0,12.949531,0,0,0,17.742489,0,0,13.566921,0,0.70364696,0.34992009,0.15162656,0.29635304,0.65007991,0.14472649,62.959435,31.30941,13.566921,26.516451,58.166473,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,89.475883,0,0,0,89.475883,0,2,1,0,0,0,0.40000001,-0.3423,32.897186,5.2587838,23.862217,0,0,0,0,17.643185,0,32.100792,1.93914,23.862217,0,0,0,32.897186,17.643185,5.2587838,32.100792,43.09,0.90438145,3,1.5219281,4.1971598,89.475883,80.510796,13.566921,0,0,17.742489,45.216946,12.949531,31.30941,71.079002,18,2,16 ClCC(=O)N,Acetamide 2-chloro-,DougDB3DMolFile,3.036,79-07-2,10.269172,1,1,0,0,1,0,0,0,9,1,2,5,2,18.529325,2.0588138,0,0,2,1,0,4,0,1,1,0,0,2.6693285,-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=C(O)CC,Propanoic acid,DSSTox2DMolFile,2.4879999,79-09-4,10.884758,1,1,0,0,2,0,0,0,11,2,4,5,2,15.789085,1.4353714,0,0,3,0,0,6,0,0,2,0,0,2.6693285,-2.3495605,-0.33723,0.31112719,2.3916647,-2.3181624,-0.2794365,0.30330601,2.4544773,-2.1368117,-0.16777936,0.42393002,2.607275,7.517242,1,0.25,0,10,1,4,2,1,0.25,9,0,4.2844572,3.0625687,2.2071068,2.284457,2.2700555,1.4883912,1.0606601,1.115355,0,0,0.87513351,3,0,-0.73384768,-0.36203444,0.019231545,1.7418233,-0.87241584,-0.26847681,0.01285101,1.7760719,-0.50876606,-0.17559813,0.120438,1.9419647,2.2736804,4.615222,1.8110875,-0.11269251,-0.046348535,-0.079685599,0,0.95450151,1.8515122,-0.98985577,5.0106473,14,1.0582994,2.7369025,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,2,1,1,0,0.396,0.20449001,1.8725882,0,1,0,1,0,1,0,0,0,0.41091272,-0.41091272,0.733652,0.63662475,29.408449,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.6752165,0.31167084,0.15583542,0.3247835,0.68832916,0.16894808,58.783867,27.133842,13.566921,28.275419,59.925442,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,87.059288,0,0,0,87.059288,0,2,0,0,0,0,0,0.48100001,0,7.7454643,23.862217,25.385227,0,0,0,0,18.868406,33.326015,1.79268,23.862217,0,25.385227,0,0,18.868406,7.7454643,33.326015,37.299999,0.90438145,3,1.5219281,4.1971598,87.059288,77.737846,0,0,0,0,45.216946,14.708499,27.133842,74.078995,18,2,16 O=C(NC)C,Acetamide N-methyl-,DougDB3DMolFile,1.02,79-16-3,11.849551,1,1,0,0,1,0,0,0,12,1,2,5,2,18.613178,1.5510982,0,0,3,0,0,7,0,1,1,0,0,2.6693285,-2.3546143,-0.15642405,0.17345323,2.3036077,-2.5636544,-0.096691951,0.20774464,2.2146726,-2.0696583,-0.03629927,0.26164523,2.5727222,9.2704487,0,0,0,11,1,4,1,1,0.25,10,0,4.2844572,3.4082482,2.5,2.5773504,2.2700555,1.4541241,0.5,0.57735026,0,0,0.79507506,3,0,-0.84458303,-0.24839036,-0.052749455,1.7313377,-1.161267,-0.18068495,-0.018271711,1.652575,-0.4848358,-0.11463016,0.020603647,1.9661167,2.0068393,4.7325053,2.6559873,-0.03821592,-0.03821592,-0.12671323,0,1.0136187,2.0112839,0,14,14,1,0,5,2.25,4,3.5279922,1.4121985,2.0658443,0.99644512,2,1,1,0,-0.45699999,0.22953001,2.0459821,0,1,0,1,0,0,0,0,0,0.50619346,-0.50619346,0.49785793,0.53447509,0,29.408449,0,33.89946,0,12.949531,0,0,0,0,0,5.6825762,13.566921,0,0.66286188,0.20155077,0.20155077,0.33713809,0.79844922,0.13558733,63.307911,19.249496,19.249496,32.199028,76.257439,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,95.506935,0,0,0,95.506935,0,2,0,0,0,0,0.40000001,-0.24770001,18.01075,5.2587838,23.862217,0,0,32.897186,0,0,0,33.326015,1.97407,23.862217,0,18.01075,0,0,0,5.2587838,66.223206,29.1,0.90438145,3,1.5219281,4.1971598,95.506935,83.060081,13.566921,0,0,5.6825762,63.307911,12.949531,19.249496,73.095001,18,2,16 O=C(OC)C,Acetic acid methyl ester,DSSTox2DMolFile,1.405,79-20-9,10.884758,1,1,0,0,1,0,0,0,11,0,1,5,2,15.789085,1.4353714,0,0,3,0,0,6,0,0,2,0,0,2.6693285,-2.2289793,-0.15457727,0.052961919,2.2660768,-2.2954807,-0.025859632,0.123,2.2263906,-2.004463,0.064715669,0.1057,2.4849746,9.4332418,0,0,0,10,1,4,1,1,0.25,9,0,4.2844572,3.3164966,2.5,2.5773504,2.2700555,1.3164966,0.5,0.57735026,0,0,0.83659708,3,0,-0.75050205,-0.32342637,-0.10703808,1.6529419,-0.84500861,-0.20107962,-0.037,1.6188709,-0.48215467,-0.10982916,-0.054299999,1.8580017,2.3768482,3.4947619,3.4947619,0.22013891,0.22013891,-0.25629926,0,0.95503217,1.8515835,0,14,14,1,0,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,2,0,1,0,0.185,-0.0060700001,1.9015331,0,1,0,1,0,0,0,0,0,0.56284106,-0.56284106,0.484092,0.5305481,0,0,29.408449,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.67886859,0.16767175,0.16767175,0.32113138,0.83232826,0.15345962,65.066879,16.070677,16.070677,30.779177,79.775375,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,95.846054,0,0,0,95.846054,0,2,0,0,0,0,0.40000001,0.1793,0,7.7454643,34.862103,0,0,35.383869,0,0,0,33.326015,1.7690001,34.862103,0,0,0,0,0,7.7454643,68.709885,26.299999,0.90438145,3,1.5219281,4.1971598,95.846054,81.31871,13.566921,0,0,0,65.066879,17.212255,13.566921,74.078995,18,2,16 O=C(O)C(C)C,Propanoic acid 2-methyl-,DSSTox2DMolFile,2.6670001,79-31-2,13.978344,1,1,0,0,2,0,0,0,14,2,4,6,3,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,3.077395,-2.4852006,-0.30656582,0.26750642,2.5140193,-2.4666851,-0.2369463,0.28126469,2.555809,-2.266881,-0.14553337,0.38220203,2.7345231,9.7036562,1,0.2,0,13,1,5,2,1,0.2,12,0,5.1547008,3.9328122,3.0773504,3.1547005,2.6427345,1.8711066,1.4433757,1.4880339,0,0,0.83147281,3,0,-0.74900389,-0.32033348,-0.023674967,1.950922,-0.88333529,-0.24026752,0.0042508855,1.9821879,-0.51907098,-0.16546303,0.077812508,2.1527042,2.2854526,4.7341728,1.9355657,0.088739924,0.19199216,-0.31828335,0,0.95449644,2.3058972,-0.98915261,5.040061,14,1.0616879,2.6969497,6,2.2222223,3,5.03652,1.7873056,2.3101876,1.5003,2,1,1,0,0.76599997,0.00272,2.3123567,0,1,0,1,0,1,0,0,0,0.41094089,-0.41094089,0.73237598,0.63661534,58.816898,2.2085397,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.72512853,0.26377395,0.13188697,0.2748715,0.73622602,0.14298451,74.592361,27.133842,13.566921,28.275419,75.73394,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,2,0,0,0,0,0,0.727,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,0,66.652031,2.24738,23.862217,0,29.796022,0,0,0,7.7454643,66.652031,37.299999,0.85240519,3.321928,1.5655962,4.7883415,102.86778,96.26532,0,0,0,0,61.02544,14.708499,27.133842,88.105995,29,4,22 Oc1ccc(C(CC)(C)C)cc1,Phenol 4-(1 1-dimethylpropyl)-,DSSTox2DMolFile,4.23,80-46-6,30.830688,0,0,1,1,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,2.4625676,-2.6757138,-0.38418534,0.41919592,2.6208396,-2.5729294,-0.31431845,0.48881316,2.7314909,-2.4146886,-0.21820334,0.5885126,2.8869531,17.491312,2,0.16666667,6,28,0,12,3,2,0.16666667,22,0,9.1902342,7.9637213,7.5165076,8.1902342,5.5596786,4.3556342,4.1320271,4.9823284,0,0,0.70238084,7,0,-0.79520822,-0.34516838,-0.074578971,2.4652324,-0.76183259,-0.25972265,-0.00074354262,2.6042459,-0.52605313,-0.16432278,0.090887412,2.7226589,0.86833245,3.5563121,1.7609738,3.8833318,3.8830984,-3.1012671,0,3.252002,5.1054955,-0.0027135315,9.5652847,14,1.0189223,0.0016199106,10.083333,3.8062284,2.4930749,8.1382713,3.0061793,1.9356483,2.0387585,1,1,1,0,3.539,-3.55773,5.142293,0,1,6,1,1,2,0,0,0,0.21696229,-0.21696229,0.60318661,0.87551916,135.65083,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.24747783,0,0,0.75252217,0,191.5018,47.392448,0,0,144.10934,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,4,0,1,0,0,1,3.0797999,25.385227,0,0,0,3.185575,0,0,70.572739,18.868406,105.22147,5.1423802,0,25.385227,0,8.4290028,0,89.441139,0,99.978043,20.23,0.65002245,4.5849624,2.5105233,6.8564243,191.5018,210.88274,0,0,0,0,177.93488,0,13.566921,164.248,195,16,58 O=C(OC)C(=C)C,2-Propenoic acid 2-methyl- methyl ester,DSSTox2DMolFile,1.78,80-62-6,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,3.2558243,-2.2604439,-0.12222415,0.053287901,2.2780149,-2.2826619,0.015212627,0.123,2.3293386,-2.0091875,0.083170615,0.13783309,2.5367458,11.619656,1,0.16666667,0,14,2,6,1,2,0.33333334,12,0,5.8618073,4.5236034,3.7071068,4.1547008,3.1807392,1.92005,1.1035534,1.4880339,0,0,0.77764767,4,0,-0.74671638,-0.31783393,-0.1067121,1.8374984,-0.84396106,-0.19510093,-0.037,1.8714031,-0.48580247,-0.082031913,-0.044477135,2.0810475,2.4365819,3.7241433,3.7241433,0.88311571,0.88311571,-0.8930887,0,1.8564309,2.7115555,0,14,14,1,0,7,3.0612245,2.6666667,5.2939663,2.188612,1.7881885,1.6552054,2,0,1,0,0.76499999,-0.51188999,2.7693527,0,1,0,1,0,1,0,0,0,0.55505842,-0.55505842,0.52572215,0.53246003,61.02544,0,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,2,0,0,0,0,0.42857143,0.73549998,0,7.7454643,34.862103,0,0,38.569443,0,0,0,65.426811,2.6830001,34.862103,0,0,3.185575,0,0,7.7454643,100.81068,26.299999,0.80309099,3.5849626,1.8841729,5.2511854,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,100.117,46,6,26 O=[N+]([O-])c1c(C)cccc1C,Benzene 1 3-dimethyl-2-nitro-,DSSTox2DMolFile,3.3,81-20-9,22.785137,1,1,0,0,0,0,6,0,20,0,0,11,9,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.602212,-2.2966998,-0.38366243,0.35577339,2.3515038,-2.1861038,-0.20585313,0.45885497,2.4682968,-2.0506194,-0.13954154,0.57275009,2.5995798,11.094863,1,0.090909094,6,20,1,11,1,1,0.090909094,13,0,8.4307213,6.4957609,5.2320509,5.8533711,5.1258979,3.332772,2.7440169,3.6378639,0,0,0.81162292,5,0,-0.73345923,-0.38304302,-0.016648965,2.2013283,-0.80947298,-0.17187816,0.077833764,2.3214746,-0.49120188,-0.11911393,0.17002152,2.4483838,2.9149697,2.7963483,2.7963483,2.3158138,2.3158138,-2.4546704,0,4.250545,4.2186112,0,14,14,1,0,9.090909,3.5999999,1.9753087,6.4386897,2.450659,1.2973132,1.4344575,3,0,1,0,2.4330001,-2.4960499,4.2172499,1,1,6,1,1,1,0,0,0,0.51687521,-0.51687521,0.54135638,0.49976125,94.850967,4.0280342,0,0,0,6.6995511,0,15.808495,0,0,0,0,33.931049,0,0.73840398,0.32024306,0.21846165,0.26159605,0.67975694,0.043134388,114.6875,49.739544,33.931049,40.6306,105.57855,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.3181,0,0,0,155.3181,0,3,0,1,0,0,0,2.2116399,0,7.0856161,0,50.935009,6.37115,0,0,52.929554,0,69.408775,4.25704,7.0856161,0,50.935009,6.37115,2.7567475,52.929554,0,66.652031,45.82,0.68403846,4.4594316,2.139905,6.6383791,155.3181,175.07268,0,0,0,0,121.38705,33.931049,0,151.16499,144,15,52 Cc1c2c([nH]c1)cccc2,1H-Indole 3-methyl-,DougDB3DMolFile,3.3699999,83-34-1,22.941137,1,1,0,0,0,0,9,0,19,1,1,10,9,23.651972,1.2448406,0,0,9,0,0,9,0,1,0,0,0,2.0612402,-2.2075961,-0.54113555,0.60278302,2.2513537,-2.0625942,-0.43623045,0.71077901,2.4179816,-1.9340509,-0.4070569,0.76347345,2.5830281,10.498863,0,0,10,20,0,11,1,0,0,10,0,6.9746914,5.8867512,5.3867512,6.2675848,4.8770099,3.4047005,2.8660254,3.9687619,0,0,0.71342081,5,0,-0.86283356,-0.34978089,0.062118724,2.1792593,-0.78435481,-0.22539987,0.14265302,2.3493516,-0.47845045,-0.18229404,0.17213976,2.504683,0,3.5299704,1.1348765,2.2084165,2.2084165,-2.25968,0,4.618113,4.1923256,0,14,14,1,0,6.6942148,2.5599999,1.12,4.4083738,1.5962265,0.66735685,0.70367628,1,1,1,0,2.405,-1.83525,4.2479448,0,1,10,1,2,0,0,0,0,0.24545759,-0.24545759,0.3853057,0.99478143,94.850967,26.999058,0,0,0,0,0,2.2085397,0,0,0,5.6825762,0,0,0.95620066,0.060821999,0.043799337,0.043799337,0.93917799,0,124.05856,7.8911157,5.6825762,5.6825762,121.85002,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.74113,0,0,0,129.74113,0,3,0,2,0,0,1,2.47632,0,0,16.78553,0,3.185575,0,0,92.504196,0,33.326015,4.3035698,0,0,16.78553,3.185575,4.7171016,87.787094,0,33.326015,15.79,0.76016748,4.4594316,2.0432658,6.3442574,129.74113,171.15564,0,0,0,5.6825762,124.05856,0,5.6825762,131.17799,106,12,52 Clc1c(C)c([N+](=O)[O-])ccc1,Benzene 1-chloro-2-methyl-3-nitro-,DougDB3DMolFile,3.6800001,83-42-1,21.204758,1,1,0,0,0,0,6,0,17,0,0,11,9,32.325607,1.9015064,0,0,7,1,0,6,0,1,2,0,0,2.5577297,-2.2316866,-0.46257183,0.51725286,2.3085845,-2.1199045,-0.28586951,0.69217855,2.4407926,-1.9911755,-0.25132951,0.74512982,2.5578871,8.2352419,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,6.6296544,4.2320509,4.8533711,5.1258979,3.3997188,2.2440169,3.0605135,0,0,0.94347745,5,0,-0.71295494,-0.3918958,0.022952501,2.0936728,-0.80926526,-0.18988842,0.21364397,2.2424855,-0.49122348,-0.13341288,0.26994678,2.3530958,3.1494498,2.3632393,2.3632393,2.8077328,2.8077328,-2.9121852,0,4.4745255,4.198925,0,14,14,1,0,9.090909,3.5999999,1.9753087,7.4451408,2.8832083,1.5506546,1.9514447,3,0,1,0,2.727,-3.06987,4.2463121,1,1,6,1,1,1,0,0,0,0.59898096,-0.59898096,0.47537184,0.43124187,61.02544,26.564816,0,0,0,6.6995511,0,0,29.581947,0,0,0,33.931049,0,0.74252295,0.40248331,0.21502183,0.25747705,0.59751666,0.042455211,117.1722,63.512997,33.931049,40.6306,94.289803,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,157.8028,0,0,0,157.8028,0,3,1,1,0,0,0,2.5566199,0,7.0856161,0,50.935009,3.185575,0,3.5006065,52.929554,0,75.231407,4.2843399,7.0856161,0,50.935009,6.6861815,2.7567475,52.929554,0,72.474655,45.82,0.68403846,4.4594316,2.2090006,6.6298118,157.8028,175.45198,0,0,0,0,123.87175,33.931049,0,171.58299,146,15,52 O=C(OCC)c1c(C(=O)OCC)cccc1,1 2-Benzenedicarboxylic acid diethyl ester,DSSTox2DMolFile,3.23,84-66-2,33.663101,1,0,0,1,2,0,6,0,30,0,2,16,10,42.884197,1.4294733,0,0,12,0,0,14,0,0,4,0,0,2.5721185,-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 O=C(OCC(C)C)c1c(C(=O)OCC(C)C)cccc1,1 2-Benzenedicarboxylic acid bis(2-methylpropyl) ester,DSSTox2DMolFile,4.4400001,84-69-5,46.037445,0,0,1,2,2,0,6,0,42,0,2,20,14,56.369835,1.342139,0,0,16,0,0,22,0,0,4,0,0,2.5256591,-2.5938151,-0.39647999,0.38508704,2.5648563,-2.5656261,-0.27935451,0.48787525,2.6175861,-2.3592534,-0.21239772,0.57001626,2.8000255,29.798553,6,0.30000001,6,42,2,20,3,8,0.40000001,34,0,15.120955,12.511309,10.878315,11.706742,9.4135914,6.847095,5.453248,6.4423943,0,0,0.77178043,11,0,-0.78288132,-0.35050389,-0.038812738,2.4668126,-0.84270376,-0.22570227,0.062076308,2.5085363,-0.53034192,-0.15703425,0.10967246,2.7101274,4.7461524,6.1831412,6.1831412,3.552896,3.552896,-3.8857892,0,5.3683224,7.8622136,0,14,14,1,0,18.049999,9.1065092,6.549346,14.452118,7.1998134,5.1303511,5.2026277,4,0,1,0,4.4120002,-3.6098399,7.8802958,0,1,6,1,1,6,0,0,0,1.1144077,-1.1144077,0.26552945,0.26744649,185.28485,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.79159415,0.1088146,0.1088146,0.20840588,0.8911854,0.099591285,233.81888,32.141354,32.141354,61.558353,263.23587,29.416998,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,295.37723,0,0,0,295.37723,0,6,0,1,0,0,0.80000001,3.3122001,0,15.490929,21.999775,41.852516,62.917175,0,0,70.572739,0,133.30406,7.6683002,69.724205,0,8.8215923,6.37115,0,70.572739,57.343445,133.30406,52.599998,0.4689956,5.321928,3.2364552,8.3489313,295.37723,331.9234,27.133842,0,0,0,233.81888,34.424511,27.133842,278.34799,878,26,92 O=[N+]([O-])c1c(-c2ccccc2)cccc1,1 1'-Biphenyl 2-nitro- (9CI),DSSTox2DMolFile,4.3000002,86-00-0,29.825136,0,0,1,1,0,0,12,0,24,0,0,15,13,36.490227,1.520426,0,0,12,0,0,9,0,1,2,0,0,1.9845233,-2.2232547,-0.60506928,0.66461045,2.262917,-2.053582,-0.49098596,0.77775574,2.4359531,-1.9152162,-0.45352432,0.82962173,2.5586786,11.094863,2,0.125,12,25,1,16,0,2,0.125,12,0,10.673362,7.9598627,6.6961522,8.0960121,7.2876935,4.5767889,3.9880338,5.7996597,0,0,0.78833461,7,0,-0.75204492,-0.39861897,0.069410466,2.2737589,-0.80921394,-0.24538809,0.15243894,2.44172,-0.49096811,-0.19888505,0.18215024,2.5644176,2.9049911,3.3689156,3.3689156,3.6098676,3.6098676,-3.7884007,0,7.5102043,5.794508,0,14,14,1,0,11.484375,5.3650794,2.7654321,7.492074,3.3805919,1.6931701,1.6885097,3,0,1,0,3.799,-4.60149,5.8077259,1,1,12,1,2,2,0,0,0,0.5165953,-0.5165953,0.55717802,0.5,128.6765,22.045069,0,0,0,6.6995511,0,0,0,0,0,0,33.931049,0,0.78766584,0.17732252,0.17732252,0.21233416,0.82267749,0.035011631,150.72156,33.931049,33.931049,40.6306,157.42111,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,191.35216,0,0,0,191.35216,0,4,1,2,0,0,0,3.2618001,0,7.0856161,0,50.935009,0,0,0,165.15981,0,2.7567475,5.85324,7.0856161,0,50.935009,0,9.1278973,158.78867,0,0,45.82,0.59002918,5,2.6526058,7.5328712,191.35216,241.18819,0,0,0,0,157.42111,33.931049,0,199.209,352,21,74 N#Cc1c2c(ccc1)cccc2,naphthalene-1-carbonitrile,NIST2DMolFile,3.6900001,86-53-3,25.12755,1,1,0,0,1,0,10,0,19,0,1,12,10,23.00539,1.2108101,0,0,11,0,0,7,0,1,0,0,0,2.0242589,-2.1995733,-0.59071988,0.63381791,2.1654711,-2.0019925,-0.48426965,0.73036951,2.3666074,-1.8504496,-0.42863205,0.79922706,2.5222621,8.3124495,0,0,11,20,0,13,0,1,0.07692308,8,1,8.3889055,6.4886656,6.0414519,7.388905,5.9150147,3.7949741,3.5713673,5.2079082,0,0,0.71052742,6,0,-0.74689442,-0.40454039,0.079578593,2.161478,-0.57131785,-0.27099681,0.16547979,2.3477323,-0.40110412,-0.19692323,0.20653906,2.4968467,1.8082088,2.4878471,2.4878471,3.0694661,3.0694661,-3.2469213,0,6.5585151,4.8521447,0,14,14,1,0,8.5917158,3.8062284,1.7013233,5.1407447,2.1556423,0.92220008,0.92346728,1,0,1,0,2.786,-3.6136899,4.9583812,0,1,11,1,2,1,0,0,0,0.19083066,-0.19083066,0.52618879,1,115.07654,2.2085397,20.299505,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.11422664,0,0,0.88577336,0,155.32707,17.742489,0,0,137.58459,0,0.5,1,0,0,0,0,1,0,0,0,1,0,155.32707,0,0,0,155.32707,0,3,0,2,0,0,0,2.711484,0,0,0,47.661102,3.185575,0,0,128.64822,0,0,4.8663001,0,31.059357,0,19.787321,5.1459289,123.50229,0,0,23.790001,0.68129086,4.7004399,2.3230491,6.8814173,155.32707,205.6613,17.742489,0,0,0,117.28508,20.299505,17.742489,153.18399,182,17,60 O=[N+]([O-])c1c2c(ccc1)cccc2,Naphthalene 1-nitro-,DSSTox2DMolFile,4,86-57-7,24.971552,1,1,0,0,0,0,10,0,20,0,0,13,11,31.567797,1.5783899,0,0,10,0,0,7,0,1,2,0,0,2.0540378,-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 [nH]1c2c(c3c1cccc3)cccc2,9H-Carbazole,DSSTox2DMolFile,3.9100001,86-74-8,28.221136,0,0,1,1,0,0,13,0,22,1,1,13,12,26.55862,1.2072101,0,0,12,0,0,9,0,1,0,0,0,1.788191,-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,-0.18820523,0.18163361,2.6499124,0,3.8087664,1.5119907,3.0602567,3.0602567,-3.2565861,0,6.8882518,5.3508039,0,14,14,1,0,8.3199997,3.2925169,1.3333334,5.2830205,2.0012038,0.78043896,0.81326157,1,1,1,0,3.5420001,-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=C(OCCO)c1c(O)cccc1,2-hydroxyethyl 2-hydroxybenzoate,NIST2DMolFile,2.9200001,87-28-5,25.715931,1,1,0,0,3,0,6,0,23,2,5,13,8,34.29332,1.4910139,0,0,9,0,0,10,0,0,4,0,0,2.3232365,-2.3857458,-0.65289468,0.71349829,2.4055555,-2.5181746,-0.65260339,0.64759398,2.3506336,-2.1680589,-0.52881831,0.81602347,2.6199584,13.80607,3,0.23076923,6,23,1,13,3,4,0.30769232,16,0,9.681798,6.9345384,5.2236147,5.9746914,6.2532187,3.8141084,2.5773504,3.4831634,0,0,0.86632162,8,0,-0.78970367,-0.42753047,0.15105365,2.1360052,-0.90903717,-0.3257173,0.09248089,2.2127159,-0.51520312,-0.24057902,0.22446987,2.3980684,4.4054232,7.4570971,4.0252452,1.149834,1.0713727,-1.4881599,0,4.4173279,4.7236538,-0.389254,7.1956277,14,1.9511389,0.29395339,11.076923,5.671875,3.3240998,8.4107523,4.197648,2.4068284,2.7157981,4,2,1,0,0.84299999,-1.2021199,4.7019849,0,1,6,1,1,3,0,0,0,0.96161562,-0.96161562,0.30972606,0.30694154,63.233978,2.2085397,8.458519,22.058474,22.058474,14.708499,0,0,0,0,13.566921,13.566921,16.070677,0,0.62255335,0.24557649,0.16846149,0.37744668,0.7544235,0.20898518,109.52644,43.204517,29.637598,66.404572,132.72649,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,175.931,0,0,0,175.931,0,4,0,1,0,0,0.76923078,0.5413,50.770454,7.7454643,10.999887,41.852516,27.047791,0,0,70.572739,0,5.2434282,4.5475101,34.862103,50.770454,0,8.4290028,0,70.572739,49.59798,0,66.760002,0.6193822,4.7004399,2.7437286,7.0783482,175.931,198.65022,13.566921,0,0,0,118.01799,17.212255,40.700764,182.175,262,16,58 Nc1c(C)c(C)ccc1,Benzenamine 2 3-dimethyl-,DSSTox2DMolFile,2.5699999,87-59-2,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4796133,-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,-0.29659927,0.0045724893,2.1551485,-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 Nc1c(C)cccc1C,Benzenamine 2 6-dimethyl-,DSSTox2DMolFile,2.5699999,87-62-7,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4796133,-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,-0.29809085,0.0081029814,2.1508625,-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 Clc1c(O)c(Cl)ccc1,Phenol 2 6-dichloro-,DSSTox2DMolFile,3.73,87-65-0,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4796133,-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,-0.16649857,0.40666747,2.195107,1.3925663,2.5654395,0.70949805,2.7417123,2.77214,-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 Oc1c(O)cccc1O,1 2 3-Benzenetriol,DSSTox2DMolFile,3.8499999,87-66-1,16.966759,1,1,0,0,3,0,6,0,15,3,6,9,6,22.828922,1.5219281,0,0,6,0,0,6,0,0,3,0,0,2.4796133,-2.1777589,-0.75619489,0.80235666,2.1664815,-1.975346,-0.71046221,0.79706192,2.4482536,-1.8730485,-0.59455228,0.94279093,2.4661913,6.5592418,0,0,6,15,0,9,0,0,0,9,0,6.8533711,4.5736914,3.2320509,3.8533711,4.2152143,2.4148374,1.7440169,2.4831634,0,0,0.90677625,4,0,-0.75611269,-0.4678767,0.22062406,1.9439194,-0.7672413,-0.30527177,0.16144744,2.1817617,-0.43196917,-0.24898015,0.30072942,2.224201,2.5606005,6.9050608,0.99449944,0.36008191,0.35204569,-0.65308714,0,3.6001832,3.2405119,-0.068216294,8.1354809,14,1.343709,0.04211916,7.1111112,2.7222223,1.4693878,5.2900672,1.9397933,1.0037421,1.1401819,3,3,1,0,0.97799999,-0.29903001,3.1532097,0,1,6,1,1,0,0,0,0,0.56099534,-0.56099534,0.32292899,0.33459237,47.425484,0,0,25.375559,0,0,0,0,0,0,40.700764,0,0,0,1,0.35859132,0,0,0.64140868,0,113.50181,40.700764,0,0,72.801041,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,113.50181,0,0,0,113.50181,0,3,0,1,0,0,1,0.80339998,76.155678,0,0,0,0,0,0,52.929554,0,15.730285,3.14364,0,76.155678,0,15.730285,0,52.929554,0,0,60.689999,0.7642045,4.1699252,1.9031855,6.0367746,113.50181,132.40642,0,0,0,0,72.801041,0,40.700764,126.111,82,11,42 Clc1c(Cl)c(Cl)c(O)c(Cl)c1Cl,Phenol pentachloro-,DSSTox2DMolFile,5.0700002,87-86-5,22.928793,0,0,1,1,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,0,6,5,0,1,0,0,1,0,0,2.8055034,-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,-0.0098280618,1.9035548,-0.76157892,-0.041689668,0.66552299,2.2284169,-0.42520386,0.082133621,0.5794028,2.2595592,2.207268,1.8034875,0,4.7951612,4.8188376,-4.6647096,0,4.2069626,4.9849186,-0.074695945,8.0929871,14,1.3042393,0.04628199,10.083333,3.3950617,1.5625,14.64642,5.1014757,2.4104257,6.2265296,1,1,1,0,4.546,-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 Clc1c(Cl)c(O)c(Cl)c(Cl)c1O,1 4-Benzenediol 2 3 5 6-tetrachloro-,NIST2DMolFile,5.1100001,87-87-6,22.217587,0,0,1,1,2,0,6,0,14,2,4,12,10,25.793194,1.842371,0,0,6,4,0,2,0,0,2,0,0,2.8055034,-2.1166904,-0.79237807,0.76925868,2.1899447,-1.8935108,-0.44599453,1.1322544,2.4884555,-1.7984618,-0.378102,1.1796608,2.5112476,3.8664141,0,0,6,14,0,12,1,0,0,8,0,9.4641018,8.4300013,3,3.4641016,5.4641018,4.2150006,1.5,2,0,0,1.2235495,5,0,-0.75038415,-0.46270803,0.14605474,1.9383428,-0.76266569,-0.1664051,0.53563625,2.2518485,-0.42944902,-0.096354149,0.55305213,2.2732248,2.8020432,3.7088735,0,3.6087072,3.680007,-3.7303507,0,4.1817408,4.7570033,-0.23643431,7.510788,14,1.732143,0.16051552,10.083333,3.3950617,1.5625,13.13833,4.5334053,2.12657,4.963448,2,2,1,0,3.6459999,-3.59814,4.7982364,0,1,6,1,1,0,0,0,0,0.69266498,-0.69266498,0.22174011,0.2715793,0,18.078985,0,16.917038,0,0,0,0,118.32779,0,27.133842,0,0,0,1,0.80607069,0,0,0.19392928,0,180.45766,145.46162,0,0,34.996025,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,180.45766,0,0,0,180.45766,0,4,0,1,0,0,0,3.7114,50.770454,0,0,0,0,0,14.002426,0,0,167.08144,4.9811602,0,50.770454,0,24.489283,0,0,0,156.59457,40.459999,0.65002245,4.5849624,2.1339197,6.9102907,180.45766,200.95303,0,0,0,0,153.32381,0,27.133842,247.892,174,21,60 Nc1c(C)cc(C)cc1C,Benzenamine 2 4 6-trimethyl-,DougDB3DMolFile,2.95,88-05-1,25.608309,1,1,0,0,0,0,6,0,23,1,1,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.5427721,-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 Clc1c(O)c(Cl)cc(Cl)c1,Phenol 2 4 6-trichloro-,DSSTox2DMolFile,4.4099998,88-06-2,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5427721,-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,-0.085293293,0.4254207,2.2166567,1.6933333,2.4029794,0.62145829,3.4150465,3.4310479,-3.2741952,0,3.868017,4.130157,-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 O=C(C)c1sccc1,1-thiophen-2-ylethanone,NIST2DMolFile,2.4100001,88-15-3,18.262758,1,1,0,0,1,0,5,0,14,0,1,8,6,22.283419,1.5916728,0,0,6,0,0,6,0,0,1,0,1,2.3112392,-2.1589186,-0.52041513,0.51196212,2.2462583,-2.1498971,-0.34989128,0.63045138,2.3343799,-1.9094216,-0.31879881,0.73737955,2.5553572,9.7972422,1,0.125,5,14,1,8,1,1,0.125,8,0,5.9831276,5.3650441,3.7320509,4.276021,3.8045304,3.2289453,1.7053418,2.3189318,0,0,0.85424507,4,0,-0.76299906,-0.38348627,0.037850931,1.8886418,-0.77697033,-0.21201703,0.1724225,2.043869,-0.46770135,-0.16095389,0.25810161,2.2201378,1.7693317,1.8408152,1.8408152,2.0357997,2.0357997,-2.1711636,0,3.3194098,3.4938421,0,14,14,1,0,6.125,2.52,1.4876033,5.3546877,2.1551282,1.2478349,1.4425049,1,0,1,0,1.289,-1.5038199,3.622283,0,1,5,1,1,1,0,0,0,0.40888205,-0.40888205,0.41666541,0.71491033,0,29.408449,0,28.219137,0,0,0,35.80159,17.784555,0,0,0,13.566921,0,0.89127386,0.53816891,0.10872616,0.10872616,0.46183109,0,111.21374,67.153069,13.566921,13.566921,57.627586,0,0.5,1,0,0,0,0,1,0,0,0,1,0,124.78065,0,0,0,124.78065,0,2,1,1,0,0,1,1.9507,0,5.6876111,0,0,25.220617,0,0,51.102379,0,64.603706,3.4323499,23.862217,0,0,1.3584013,0,51.102379,5.6876111,64.603706,17.07,0.8112781,4,1.9241743,5.6553364,124.78065,140.62827,13.566921,0,0,0,102.75521,8.458519,13.566921,126.179,62,6,36 Oc1c(C(C)(C)C)cccc1,Phenol 2-(1 1-dimethylethyl)-,DSSTox2DMolFile,4.29,88-18-6,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.5824029,-2.6282148,-0.48654589,0.55522519,2.5817108,-2.5327475,-0.40220767,0.59276849,2.6883125,-2.3693926,-0.34118167,0.69157565,2.8466098,15.304898,0,0,6,25,0,11,2,1,0.090909094,19,0,8.4831276,7.2566147,6.809401,7.4831276,5.0158553,3.800957,3.5773504,4.4385052,0,0,0.70759177,5,0,-0.78844237,-0.32869044,0.016828384,2.3833084,-0.76271963,-0.21910387,0.02025065,2.5279582,-0.5216701,-0.18051267,0.14780033,2.6446157,0.87228149,3.4887197,1.6935836,3.1194403,3.119169,-2.4820032,0,3.2519655,4.6511049,-0.0027221555,9.5639029,14,1.0189742,0.0016250659,9.090909,3.1640625,2.2145329,7.1800485,2.4335182,1.6630583,1.5884343,1,1,1,0,3.095,-2.7290599,4.6722016,0,1,6,1,1,1,0,0,0,0.192729,-0.192729,0.65823257,0.9873327,122.05088,0,8.458519,0,0,0,0,31.616989,0,0,13.566921,0,0,0,1,0.25717491,0,0,0.74282509,0,175.69331,45.18391,0,0,130.5094,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,3,0,1,0,0,1,2.6896999,25.385227,0,0,0,3.185575,0,0,70.572739,0,105.22147,4.6806798,0,25.385227,0,8.4290028,0,70.572739,0,99.978043,20.23,0.68403846,4.4594316,2.1783533,6.6324434,175.69331,192.35526,0,0,0,0,162.12639,0,13.566921,150.22099,144,14,54 Brc1c(C(=O)O)cccc1,2-bromobenzoic acid,NIST2DMolFile,2.53,88-65-3,20.307964,1,1,0,0,2,0,6,0,15,2,4,10,7,25.342234,1.6894822,0,1,7,0,0,5,0,0,2,0,0,2.4522195,-2.1500099,-0.64055806,0.68377906,2.17523,-2.0927966,-0.48633844,0.81972921,2.3096552,-1.8317201,-0.43124378,0.89721847,2.4998314,7.714035,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,6.6288238,3.809401,4.5604777,4.7152143,3.4870617,2.0773504,2.9831634,0,0,1.114836,5,0,-0.73950922,-0.43053553,0.10063176,1.9504145,-0.85407221,-0.27818406,0.27052453,2.0985248,-0.40369207,-0.20198673,0.32851699,2.2729707,2.5493789,4.5129309,1.6619188,1.9557807,2.2715929,-2.4147418,0,4.3404689,4.0443616,-0.99961036,3.5908349,14,1.0034543,4.6800613,8.1000004,3.4082839,1.9911112,7.3404922,3.0515344,1.7650998,2.2399764,2,1,1,0,2.3789999,-2.44467,4.1831336,0,1,6,1,1,1,0,0,0,0.44968945,-0.44968945,0.72210509,0.57060254,65.486183,2.2085397,0,0,0,0,14.708499,43.624847,0,13.566921,0,0,13.566921,0,0.81538868,0.46198618,0.088578947,0.18461129,0.53801382,0.096032351,124.8865,70.75869,13.566921,28.275419,82.403229,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.16191,0,0,0,153.16191,0,3,0,1,0,0,0.69999999,2.1473,0,7.7454643,0,25.385227,27.047791,3.0551045,0,70.572739,0,45.954094,4.1101298,23.862217,0,28.440331,3.185575,0,70.572739,7.7454643,45.954094,37.299999,0.72192812,4.321928,2.1508632,6.3392239,153.16191,175.79178,0,0,0,0,111.31957,14.708499,27.133842,201.019,114,12,46 O=C(N)c1c(N)cccc1,Benzamide o-amino- (VAN) (8CI),DSSTox2DMolFile,2.1300001,88-68-6,20.656343,1,1,0,0,1,0,6,0,18,2,3,10,6,29.407166,1.6337314,0,0,7,0,0,8,0,2,1,0,0,2.4522195,-2.2480648,-0.58885878,0.64241576,2.2159851,-2.4759295,-0.50403792,0.71410692,2.3075993,-1.9053283,-0.43794417,0.78835034,2.5501466,8.3836555,1,0.1,6,18,1,10,0,1,0.1,11,0,7.5604777,5.3723497,3.809401,4.5604777,4.7152143,2.8588247,2.0773504,2.9831634,0,0,0.81857216,5,0,-0.81865031,-0.39763567,0.088898718,2.0497088,-1.3712355,-0.27037066,0.16414806,2.1414514,-0.42923671,-0.20552336,0.20823753,2.3566337,2.8666456,8.6487761,1.0265099,0.30501065,0.30501065,-1.0237039,0,4.5330167,3.9539866,0,14,14,1,0,8.1000004,3.4082839,1.9911112,4.929759,1.9419332,1.0737507,0.95732629,3,4,1,0,0.175,-1.35788,3.8726499,1,1,6,1,1,1,0,0,0,0.46626502,-0.46626502,0.63862604,0.5653435,63.233978,8.9080906,0,0,0,12.949531,0,0,0,35.484978,0,0,13.566921,0,0.80232769,0.36566737,0.10113737,0.19767228,0.63433266,0.096534915,107.62704,49.051899,13.566921,26.516451,85.091599,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.14349,0,0,0,134.14349,0,3,0,1,0,0,0.80000001,0.36770001,65.794373,5.2587838,0,0,27.047791,0,0,70.572739,0,2.7567475,3.9372301,23.862217,0,0,3.185575,35.653934,103.46992,5.2587838,0,69.110001,0.72192812,4.321928,2.1508632,6.3392239,134.14349,156.47978,13.566921,0,0,35.484978,72.142067,12.949531,49.051899,136.15399,114,12,46 Clc1c([N+](=O)[O-])cccc1,Benzene 1-chloro-2-nitro-,DSSTox2DMolFile,3.6800001,88-73-3,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.4522195,-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,-0.16936012,0.29605061,2.2222588,3.1030519,1.8932654,1.8932654,2.6832933,2.6832933,-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 O=[N+]([O-])c1c(O)cccc1,Phenol 2-nitro-,DSSTox2DMolFile,3.6700001,88-75-5,17.399965,1,1,0,0,1,0,6,0,15,1,2,10,7,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.4522195,-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,-0.21168457,0.23721187,2.2371597,3.6042497,4.3191743,2.0798719,1.600497,1.4304138,-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 Clc1c([N+](=O)[O-])cc(Cl)cc1,Benzene 1 4-dichloro-2-nitro-,DougDB3DMolFile,4.1300001,89-61-2,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.5185201,-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,-0.11684863,0.41306776,2.2430339,3.3622582,1.667504,1.667504,3.3744595,3.3744595,-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 O=[N+]([O-])c1c(N)ccc(C)c1,Benzenamine 4-methyl-2-nitro-,DSSTox2DMolFile,3.3699999,89-62-3,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.5185201,-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,-0.0023150009,2.1404362,-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 Clc1cc([N+](=O)[O-])c(O)cc1,Phenol 4-chloro-2-nitro-,NIST2DMolFile,5.1199999,89-64-5,18.913172,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,1,0,4,0,1,3,0,0,2.5185201,-2.1151671,-0.65729779,0.67063028,2.2350264,-1.9940864,-0.42203045,0.86126816,2.4072669,-1.8637861,-0.38425153,0.9396593,2.4763865,6.0488281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.0768681,3.2320509,3.8533711,5.1090608,3.1173425,1.7380339,2.4663265,0,0,1.033645,5,0,-0.73778754,-0.43762159,0.092463709,2.0040278,-0.80967849,-0.19342916,0.24766541,2.1784861,-0.49075422,-0.15212476,0.35439426,2.2575667,3.8790388,3.931833,1.7863332,2.1688137,2.1617732,-2.4313555,0,4.6555123,3.9489377,-0.51957434,6.9659786,14,1.9984676,0.43703806,9.090909,3.5999999,2.2145329,7.4451408,2.8832083,1.7384502,1.9514447,4,1,1,0,2.1600001,-2.5474501,3.8948958,1,1,6,1,1,1,0,0,0,0.78199786,-0.78199786,0.40117314,0.33023441,31.616989,24.356276,0,8.458519,0,0,6.6995511,0,29.581947,0,13.566921,0,33.931049,0,0.72586024,0.52006793,0.22893706,0.27413979,0.4799321,0.045202717,107.58065,77.079918,33.931049,40.6306,71.131332,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.21126,0,0,0,148.21126,0,3,1,1,0,0,1,1.9538,25.385227,7.0856161,0,50.935009,0,0,3.5006065,52.929554,0,47.148819,3.9771199,7.0856161,25.385227,50.935009,8.7440348,2.7567475,52.929554,0,39.148643,66.050003,0.68403846,4.4594316,2.2397416,6.6242061,148.21126,164.00504,0,0,0,0,100.71328,33.931049,13.566921,173.55499,148,14,52 Clc1c(C)cc(O)c(C(C)C)c1,4-chloro-5-methyl-2-propan-2-ylphenol,NIH3DMolFile,4.8499999,89-68-9,29.250309,0,0,1,1,1,0,6,0,25,1,2,12,11,34.771408,1.3908563,0,0,10,1,0,13,0,0,1,0,0,2.5868919,-2.5346417,-0.23506643,0.35948303,2.4921343,-2.3736501,-0.15032475,0.37519661,2.6590207,-2.2770326,-0.082982793,0.51197785,2.7598155,14.631691,1,0.083333336,6,25,0,12,2,1,0.083333336,19,0,9.3009653,8.313158,6.7320509,7.3009648,5.5197444,4.3886299,3.5980761,4.3650441,0,0,0.81208146,6,0,-0.78020632,-0.30202141,-0.034153808,2.3217192,-0.76193321,-0.1544998,0.032245722,2.5073354,-0.51833689,-0.10490817,0.1457205,2.5995605,1.1804948,3.3996677,1.7002152,3.5043886,3.50441,-3.0358701,0,3.4598982,5.0836501,-0.00073022302,10.136228,14,1.0060219,0.00043549226,10.083333,3.8062284,2.25,9.2413359,3.4584944,2.0306487,2.6634259,1,1,1,0,3.701,-3.1085999,5.1945515,0,1,6,1,1,1,0,0,0,0.2821185,-0.2821185,0.44878003,0.67452949,124.25941,4.5197463,8.458519,0,0,0,0,2.2085397,29.581947,0,13.566921,0,0,0,1,0.24840431,0,0,0.75159568,0,182.59509,45.357407,0,0,137.23769,0,0.5,1,0,0,0,0,1,0,0,0,1,0,182.59509,0,0,0,182.59509,0,3,0,1,0,0,0.25,3.4774201,25.385227,0,0,0,6.37115,0,7.9114027,35.286369,0,144.37012,5.1942801,0,25.385227,0,19.52598,0,35.286369,0,139.12669,20.23,0.65002245,4.5849624,2.3698092,6.881063,182.59509,211.26205,0,0,0,0,169.02817,0,13.566921,184.666,187,17,58 O=C(NO)c1c(O)cccc1,Benzamide N 2-dihydroxy- (9CI),NIST2DMolFile,3.3800001,89-73-6,20.493551,1,1,0,0,3,0,6,0,18,3,6,11,6,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4459701,-2.2112994,-0.62813491,0.71586686,2.2219706,-2.400892,-0.60399097,0.75009376,2.3326013,-1.9041783,-0.49674129,0.82457036,2.5221603,7.950449,1,0.090909094,6,18,1,11,1,2,0.18181819,11,0,8.2675848,5.6120768,3.809401,4.5604777,5.2532187,2.978688,2.0773504,2.9831634,0,0,0.90058631,6,0,-0.82124442,-0.44388738,0.17101428,2.0368342,-1.1677039,-0.38595653,0.17420647,2.1420395,-0.48367915,-0.24813607,0.21716124,2.3212154,3.5825806,9.0602808,1.5484735,0.34420183,0.23972014,-0.92584199,0,4.5203075,3.9805436,-0.25961909,7.465456,14,2.0695655,0.17714165,9.090909,4.1326532,2.2145329,6.1692924,2.6813617,1.3794875,1.5038276,4,3,1,0,0.59399998,-1.07844,3.9169407,1,1,6,1,1,1,0,0,0,0.56367731,-0.56367731,0.54310936,0.46662891,63.233978,2.2085397,8.458519,0,0,0,12.949531,0,27.850786,0,13.566921,0,13.566921,0,0.81304747,0.3876656,0.095652707,0.18695255,0.61233437,0.091299839,115.31874,54.984627,13.566921,26.516451,86.850571,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,141.83519,0,0,0,141.83519,0,3,0,1,0,0,0.81818181,0.51120001,46.010311,5.2587838,25.604103,0,27.047791,0,0,70.572739,0,5.2434282,3.8201799,23.862217,25.385227,46.229187,8.4290028,0,70.572739,5.2587838,0,69.559998,0.68403846,4.4594316,2.3361123,6.6155171,141.83519,162.20654,13.566921,0,0,10.885262,73.901039,12.949531,54.984627,153.13699,152,14,50 O=C(C)c1c(O)cc(O)cc1,Ethanone 1-(2 4-dihydroxyphenyl)-,DougDB3DMolFile,3.25,89-84-9,21.820345,1,1,0,0,3,0,6,0,19,2,5,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.4838595,-2.235954,-0.69432974,0.6979571,2.2872126,-2.1867518,-0.59798324,0.73594242,2.4108973,-1.9617422,-0.49432993,0.87706709,2.5700407,9.7036562,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0347261,4.7320509,5.4307213,5.1090608,3.1393716,2.4880338,3.3770101,0,0,0.85025275,6,0,-0.76364183,-0.50412589,0.10680086,2.092047,-0.77904391,-0.33635956,0.1622273,2.244314,-0.46828946,-0.24240918,0.27274495,2.3736742,3.2642307,6.6944494,2.6319261,1.2061535,1.0587624,-1.4100306,0,4.3747587,4.0834551,-0.46289128,7.066751,14,2.680408,0.36965436,9.090909,3.5999999,2.2145329,6.5231295,2.4867532,1.4780163,1.474674,3,2,1,0,1.178,-0.97324997,4.0272126,0,1,6,1,1,1,0,0,0,0.6709336,-0.6709336,0.26154858,0.43410704,31.616989,47.425484,16.917038,8.458519,0,0,0,0,0,0,27.133842,0,13.566921,0,0.9065116,0.28046513,0.09348838,0.09348838,0.71953487,0,131.55188,40.700764,13.566921,13.566921,104.41803,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.11879,0,0,0,145.11879,0,3,1,1,0,0,0.72727275,1.3004,50.770454,5.6876111,0,0,27.047791,0,0,52.929554,0,43.81287,3.9776101,23.862217,50.770454,0,13.672431,0,52.929554,5.6876111,33.326015,57.529999,0.68403846,4.4594316,2.3280098,6.6127062,145.11879,169.46136,13.566921,0,0,0,95.959511,8.458519,40.700764,152.149,150,14,52 OCc1c(C)cccc1,Benzyl alcohol o-methyl- (8CI),NIST2DMolFile,2.5699999,89-95-2,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.3545578,-2.360224,-0.5288223,0.59289479,2.3158953,-2.2232606,-0.42871329,0.6329056,2.4612272,-2.0763216,-0.4016225,0.72628301,2.6063635,10.93207,1,0.11111111,6,19,0,9,2,1,0.11111111,13,0,6.6902347,5.4637213,5.0165076,5.6902347,4.342535,2.9971313,2.6809037,3.6354284,0,0,0.72174352,5,0,-0.78872418,-0.3398574,0.061028965,2.1190045,-0.77985156,-0.22382678,0.043612652,2.2644832,-0.49510971,-0.18354198,0.16080429,2.403141,1.3078105,3.2913058,2.085804,1.9730207,1.9730207,-1.6810801,0,3.0649529,3.7172234,0,14,14,1,0,7.1111112,3.2396693,1.704142,5.2900672,2.3085144,1.1641033,1.3569107,1,1,1,0,1.6799999,-1.62982,3.8295608,0,1,6,1,1,1,0,0,0,0.2456909,-0.2456909,0.84774631,0.87582827,31.616989,0,0,0,22.058474,0,0,65.44252,0,0,0,13.566921,0,0,0.73150378,0.59546667,0.10224917,0.26849622,0.40453333,0.16624705,97.059509,79.009438,13.566921,35.625397,53.675465,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0.11111111,1.75372,25.385227,0,0,0,6.37115,0,0,70.572739,0,54.252274,3.73068,0,25.385227,0,6.37115,0,91.498993,0,33.326015,20.23,0.7642045,4.1699252,2.0751474,6.0174446,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,86,10,40 Oc1c(CC)cccc1,Phenol 2-ethyl-,DSSTox2DMolFile,3.1600001,90-00-6,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.3545578,-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,-0.0026056466,9.5829515,14,1.018271,0.0015554219,7.1111112,3.2396693,1.704142,5.2900672,2.3085144,1.1641033,1.3569107,1,1,1,0,2.369,-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 OCc1c(O)cccc1,2-(hydroxymethyl)phenol,NIST2DMolFile,2.05,90-01-7,19.258345,1,1,0,0,2,0,6,0,17,2,4,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.3545578,-2.298945,-0.69443679,0.7355811,2.2765994,-2.1630414,-0.65490711,0.66726947,2.4474065,-2.0250821,-0.55459708,0.85383356,2.5545597,8.745656,1,0.11111111,6,17,0,9,2,1,0.11111111,11,0,6.6902347,4.9109349,4.0165076,4.6902347,4.342535,2.7207382,2.1809037,3.0580783,0,0,0.806898,5,0,-0.78702939,-0.41567561,0.15752602,2.0321622,-0.78049672,-0.31358567,0.09418492,2.2034497,-0.49484116,-0.242394,0.23545131,2.312799,2.1464071,5.0445023,1.9515798,0.98826337,0.98749286,-1.0434184,0,3.2521203,3.468066,-0.0050588553,9.293745,14,1.0323009,0.0030235655,7.1111112,3.2396693,1.704142,5.2900672,2.3085144,1.1641033,1.3569107,2,2,1,0,1.074,-0.79395002,3.5182457,0,1,6,1,1,1,0,0,0,0.40541688,-0.40541688,0.51955754,0.53056413,49.634022,0,8.458519,0,22.058474,0,0,15.808495,0,0,13.566921,13.566921,0,0,0.71058232,0.34885991,0.11021652,0.28941771,0.65114009,0.17920119,87.467957,42.942337,13.566921,35.625397,80.151016,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,0,1,0,0,0.11111111,1.1509,50.770454,0,0,0,3.185575,0,0,70.572739,0,26.169687,3.42346,0,50.770454,0,8.4290028,0,91.498993,0,0,40.459999,0.7642045,4.1699252,2.0751474,6.0174446,123.09335,143.85336,0,0,0,0,95.959511,0,27.133842,124.139,86,10,40 O=Cc1c(O)cccc1,Benzaldehyde 2-hydroxy-,DSSTox2DMolFile,3.4200001,90-02-8,17.924759,1,1,0,0,2,0,6,0,15,1,3,9,6,21.442099,1.4294733,0,0,7,0,0,6,0,0,2,0,0,2.363049,-2.169482,-0.63891917,0.69067937,2.1664896,-2.0457757,-0.5514065,0.75371784,2.3316984,-1.8528968,-0.4924356,0.83446026,2.4822574,7.517242,1,0.11111111,6,15,1,9,0,1,0.11111111,8,0,6.6902347,4.7422132,3.8867514,4.6902347,4.342535,2.5753345,2.1160254,3.0580783,0,0,0.806898,5,0,-0.75923574,-0.4063243,0.11615261,1.9528451,-0.77438217,-0.27289745,0.1541578,2.1043766,-0.42759791,-0.21309938,0.22213742,2.2496536,2.4094977,4.5399017,2.4772081,1.4654808,1.3492728,-1.4711934,0,4.1742177,3.4220459,-0.33743659,7.293035,14,1.895375,0.24541168,7.1111112,3.2396693,1.704142,4.6822257,2.0043066,0.99117333,1.0427351,2,1,1,0,1.523,-1.02904,3.46398,0,1,6,1,1,1,0,0,0,0.47292122,-0.47292122,0.49947691,0.59856349,63.233978,2.2085397,8.458519,0,22.058474,0,0,0,0,0,13.566921,0,13.566921,0,0.71058232,0.22043304,0.11021652,0.28941771,0.77956694,0.17920119,87.467957,27.133842,13.566921,35.625397,95.959511,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,1,1,0,0,0.77777779,1.2047,25.385227,0,20.14522,0,27.047791,0,0,70.572739,0,5.2434282,3.3494301,23.862217,25.385227,0,8.4290028,0,70.572739,0,20.14522,37.299999,0.7642045,4.1699252,2.0751474,6.0174446,123.09335,143.85336,13.566921,0,0,0,73.901039,22.058474,27.133842,122.12299,86,10,40 O(C)c1c(N)cccc1,Benzenamine 2-methoxy-,DSSTox2DMolFile,2.3099999,90-04-0,20.223137,1,1,0,0,1,0,6,0,18,1,2,9,7,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.3545578,-2.2821994,-0.56153303,0.5955748,2.2100632,-2.3443604,-0.47079939,0.70752859,2.3833883,-1.9767942,-0.40782595,0.74955904,2.5278955,11.094863,1,0.11111111,6,18,0,9,1,1,0.11111111,12,0,6.6902347,5.2949996,4.309401,4.9831276,4.342535,2.7283978,1.8273503,2.6498299,0,0,0.75950432,5,0,-0.80372524,-0.37170079,0.036110755,2.0169029,-1.3341808,-0.25363612,0.14676405,2.1908815,-0.48359376,-0.19291916,0.16152351,2.3178363,2.0026762,4.7066269,1.9253435,1.0487571,1.0487571,-1.2646315,0,3.478442,3.6502881,0,14,14,1,0,7.1111112,3.2396693,1.704142,4.9395695,2.1326251,1.0638617,1.1704721,2,2,1,0,1.188,-1.15614,3.6953747,1,1,6,1,1,1,0,0,0,0.42498314,-0.42498314,0.4263514,0.76857513,63.233978,6.6995511,8.458519,35.658428,0,0,0,0,17.742489,0,0,0,0,2.503756,0.98135656,0.15075755,0.018643463,0.018643463,0.84924245,0,131.79297,20.246246,2.503756,2.503756,114.05048,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.29672,0,0,0,134.29672,0,3,0,1,0,0,0.11111111,1.2774,43.897076,0,0,0,0,35.383869,0,70.572739,0,8.0001755,3.7406399,0,10.999887,0,5.2434282,2.7567475,103.46992,0,35.383869,35.25,0.7642045,4.1699252,2.0751474,6.0174446,134.29672,150.20718,2.503756,0,0,17.742489,114.05048,0,20.246246,123.155,86,10,40 Cc1c2c(ccc1)cccc2,Naphthalene 1-methyl-,DSSTox2DMolFile,3.74,90-12-0,26.027929,0,0,1,1,0,0,10,0,21,0,0,11,11,20.965637,0.99836367,0,0,11,0,0,10,0,0,0,0,0,2.0351064,-2.295104,-0.57658082,0.63146853,2.2388694,-2.1144681,-0.46678126,0.73953825,2.4309638,-1.9810477,-0.43296394,0.78555977,2.5775726,10.93207,0,0,11,22,0,12,1,0,0,11,0,7.6817985,6.5414519,6.5414519,7.6817985,5.3770099,3.8213673,3.8213673,5.3770099,0,0,0.6747483,5,0,-0.75686896,-0.36777863,0.068722986,2.2269857,-0.60072839,-0.2389155,0.15244155,2.4239507,-0.47869933,-0.19147673,0.17951679,2.5589337,0,2.1067739,2.1067739,3.4199231,3.4199231,-4.2156539,0,5.2825251,4.6885467,0,14,14,1,0,7.6388888,3.1640625,1.4512472,5.0985627,2.0149336,0.88558501,0.9339332,0,0,1,0,3.5948999,-3.73668,4.7869825,0,1,11,1,2,0,0,0,0,0.031026788,-0.031026788,1,0.70390499,29.408449,0,0,0,0,0,0,117.28508,0,0,0,0,0,0,1,0.79952455,0,0,0.20047544,0,146.69353,117.28508,0,0,29.408449,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.69353,0,0,0,146.69353,0,3,0,2,0,0,0,3.1482201,0,0,0,0,3.185575,0,0,128.64822,0,33.326015,4.8685002,0,0,0,3.185575,5.1459289,123.50229,0,33.326015,0,0.71860999,4.5849624,2.1648667,6.6281958,146.69353,195.80783,0,0,0,0,146.69353,0,0,142.201,140,15,56 Clc1c2c(ccc1)cccc2,Naphthalene 1-chloro-,DSSTox2DMolFile,3.8099999,90-13-1,24.447552,0,0,1,1,0,0,10,0,18,0,0,11,11,22.187885,1.2326603,0,0,10,1,0,7,0,0,0,0,0,2.0351064,-2.2004404,-0.6277402,0.67181849,2.156955,-1.9792931,-0.49012417,0.83249724,2.3917692,-1.8447689,-0.45707235,0.86756676,2.5242472,8.0724487,0,0,11,19,0,12,1,0,0,8,0,7.6817985,6.6753454,5.5414519,6.6817985,5.3770099,3.888314,3.3213673,4.7996597,0,0,0.79293168,5,0,-0.74678808,-0.38228238,0.076737501,2.1284857,-0.54234242,-0.23851302,0.23672296,2.3547111,-0.40078512,-0.19280058,0.26246423,2.4768102,0.24056117,1.6172911,1.6172911,3.6806407,3.6806407,-3.440922,0,5.5230789,4.6710858,0,14,14,1,0,7.6388888,3.1640625,1.4512472,5.9122877,2.3790421,1.063134,1.2786893,0,0,1,0,3.7179999,-3.99705,4.8286166,0,1,11,1,2,0,0,0,0,0.082244791,-0.082244791,0.70090318,1,115.07654,4.5197463,0,0,0,0,0,0,29.581947,0,0,0,0,0,1,0.19829935,0,0,0.80170065,0,149.17824,29.581947,0,0,119.59629,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,149.17824,0,0,0,149.17824,0,3,0,2,0,0,1,3.4932001,0,0,0,0,0,0,3.5006065,128.64822,0,39.148643,4.8958001,0,0,0,3.5006065,5.1459289,123.50229,0,39.148643,0,0.71860999,4.5849624,2.1648667,6.6281958,149.17824,196.18715,0,0,0,0,149.17824,0,0,162.619,140,15,56 Oc1c2c(ccc1)cccc2,1-Naphthalenol,DSSTox2DMolFile,3.75,90-15-3,23.736343,1,1,0,0,1,0,10,0,19,1,2,11,10,23.491343,1.2363864,0,0,10,0,0,8,0,0,1,0,0,2.0351064,-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,-0.2060667,0.20462957,2.4895563,0.82531238,3.7799976,1.8812728,2.4804068,2.4679565,-2.453665,0,5.4831028,4.4411898,-0.042003922,8.3580742,14,1.1903665,0.025582379,7.6388888,3.1640625,1.4512472,5.0985627,2.0149336,0.88558501,0.9339332,1,1,1,0,2.8180001,-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 Brc1c(O)c(C=O)cc(Br)c1,Salicylaldehyde 3 5-dibromo- (6CI 7CI 8CI),DSSTox2DMolFile,4.6500001,90-59-5,22.691172,1,1,0,0,2,0,6,0,15,1,3,11,8,26.951874,1.7967917,0,2,7,0,0,4,0,0,2,0,0,2.5612757,-2.1495502,-0.66143191,0.66975468,2.1841359,-2.0245359,-0.36305165,1.0392236,2.395802,-1.8256259,-0.28801432,1.1255683,2.5230241,7.9108281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,8.5154343,3.7320509,4.4307213,5.1470656,4.3666458,1.9433757,2.7079082,0,0,1.3280834,5,0,-0.75205147,-0.41599736,0.089653663,1.967519,-0.77434313,-0.17889905,0.45437783,2.187417,-0.42623571,-0.13562012,0.55716473,2.3153954,2.9602959,4.2011085,2.0490129,3.1602328,3.1120973,-3.2148578,0,4.3919077,4.6512609,-0.96850026,5.5122075,14,1.1503813,2.0618048,9.090909,3.5999999,1.9753087,10.416866,4.1844549,2.3250844,3.9626279,2,1,1,0,3.191,-3.20982,4.8828626,0,1,6,1,1,1,0,0,0,0.56821704,-0.56821704,0.41576567,0.4981775,33.869198,4.4607477,8.458519,0,22.058474,0,0,87.249695,0,0,13.566921,0,13.566921,0,0.8055706,0.62426043,0.074042924,0.19442941,0.37573954,0.12038649,147.60509,114.38354,13.566921,35.625397,68.846939,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,183.23048,0,0,0,183.23048,0,3,1,1,0,0,0,2.7297001,25.385227,0,20.14522,0,27.047791,6.110209,0,35.286369,0,97.151619,4.88943,23.862217,25.385227,6.110209,8.4290028,0,35.286369,0,112.05341,37.299999,0.68403846,4.4594316,2.2090006,6.6298118,183.23048,207.73018,13.566921,0,0,0,134.03816,22.058474,27.133842,279.91501,146,15,52 Clc1c(O)c(C=O)cc(Cl)c1,Salicylaldehyde 3 5-dichloro- (8CI),NIST2DMolFile,4.5500002,90-60-8,20.951172,1,1,0,0,2,0,6,0,15,1,3,11,8,26.951874,1.7967917,0,0,7,2,0,4,0,0,2,0,0,2.5612757,-2.1439466,-0.66916686,0.66457009,2.1896853,-2.0213284,-0.38298565,0.9791379,2.3924792,-1.8272887,-0.34611556,1.0044179,2.509258,6.1708279,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.8552995,3.7320509,4.4307213,5.1470656,3.5365782,1.9433757,2.7079082,0,0,1.0292517,5,0,-0.75025135,-0.4218432,0.084393047,1.9722179,-0.77433848,-0.17229384,0.42044297,2.176609,-0.4254559,-0.13550784,0.4379636,2.2897103,2.9439592,3.8726673,1.8590562,2.7974451,2.7870605,-2.8658173,0,4.5878558,4.2868366,-0.92658311,5.8989115,14,1.3010167,1.5577536,9.090909,3.5999999,1.9753087,8.6532011,3.4083481,1.8612543,2.6811929,2,1,1,0,2.779,-2.4976201,4.3833919,0,1,6,1,1,1,0,0,0,0.63430661,-0.63430661,0.37248239,0.44627097,31.616989,11.248033,8.458519,0,22.058474,0,0,0,59.163895,0,13.566921,0,13.566921,0,0.77689475,0.54044259,0.084963314,0.22310528,0.45955741,0.13814196,124.05436,86.297737,13.566921,35.625397,73.382019,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,159.67975,0,0,0,159.67975,0,3,1,1,0,0,0,2.5114999,25.385227,0,20.14522,0,27.047791,0,7.0012131,35.286369,0,83.540718,4.3514299,23.862217,25.385227,0,15.430216,0,35.286369,0,98.442505,37.299999,0.68403846,4.4594316,2.2090006,6.6298118,159.67975,181.66695,13.566921,0,0,0,110.48743,22.058474,27.133842,191.013,146,15,52 Oc1c(CN(C)C)cc(CN(C)C)cc1CN(C)C,Mesitol alpha alpha' alpha''-tris(dimethylamino)- (7CI 8CI),DSSTox2DMolFile,2.48,90-72-2,48.505409,0,0,1,2,4,0,6,0,46,1,5,19,15,62.343639,1.3552965,0,0,15,0,0,27,0,3,1,0,0,2.6972916,-2.59181,-0.11531281,0.047543384,2.4868765,-2.5836058,-0.078130201,0.123,2.5931957,-2.2956312,0.1057,0.14185734,2.780329,35.456589,6,0.31578946,6,46,0,19,3,6,0.31578946,40,0,14.576985,13.064876,11.276021,11.844935,8.7906017,6.5709324,2.7153606,3.5244048,0,0,0.72210366,8,0,-0.86029899,-0.32502642,-0.11245662,2.6446619,-0.92535061,-0.24057551,-0.037,2.7514343,-0.51563144,-0.083824128,-0.054299999,2.9112663,7.2933946,5.7588916,3.9162457,-4.9709806,1.8026781,-2.5846896,0,3.252212,7.9188595,2.9228516,10.552456,4.100966,1.3769834,9.7735453,17.052631,7.6952662,5.8775511,14.96606,6.7017488,5.0879917,5.2788825,4,1,1,0,1.8150001,-0.63727999,7.9193788,0,1,6,1,1,6,0,0,0,1.0041494,-1.0041494,0.12495657,0.26542038,4.4170794,223.69627,49.057533,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.14601912,0,0,0.8539809,0,324.56332,47.392448,0,0,277.1709,0,0.375,0.60000002,0,0,0,0,1,0,0,0,1,0,324.56332,0,0,0,324.56332,0,5,0,1,0,0,0.47368422,2.3762,25.385227,9.372942,0,0,9.5567245,197.38312,0,35.286369,0,60.56216,8.0894804,0,34.758167,0,14.800153,0,90.605103,0,197.38312,29.950001,0.48546076,5.2479277,2.9497714,8.227931,324.56332,329.84875,0,0,0,0,310.9964,0,13.566921,265.401,710,25,90 Brc1ccc(C(=O)c2ccccc2)cc1,Methanone (4-bromophenyl)phenyl- (9CI),NIST2DMolFile,4.2600002,90-90-4,32.733135,0,0,1,1,1,0,12,0,24,0,1,15,13,33.40406,1.3918358,0,1,13,0,0,9,0,0,1,0,0,1.828325,-2.2130222,-0.64597631,0.69946539,2.2269404,-2.1350408,-0.53807992,0.81632441,2.3407071,-1.885766,-0.49986199,0.8815096,2.5592396,12.086863,2,0.125,12,25,1,16,1,2,0.125,12,0,10.673362,9.5683613,7.1961522,8.6733618,7.2708569,5.4181557,4.2320509,6.1161566,0,0,0.92704284,9,0,-0.74895579,-0.38561702,0.080467224,2.2086394,-0.7765398,-0.26386139,0.19263202,2.3437369,-0.4044424,-0.21605732,0.25547254,2.5287943,2.0105388,3.4788456,3.4788456,4.3908467,4.3908467,-4.4275012,0,7.3566871,6.3162456,0,14,14,1,0,11.484375,5.3650794,2.9822485,9.0754128,4.1621122,2.2787387,2.5181925,1,0,1,0,4.2189999,-4.54808,6.5368867,0,1,12,1,2,2,0,0,0,0.33557183,-0.33557183,0.58272362,0.85398388,148.94574,0,0,8.458519,0,0,0,43.624847,0,0,0,0,13.566921,0,0.93677926,0.266509,0.063220747,0.063220747,0.733491,0,201.02911,57.191769,13.566921,13.566921,157.40425,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,214.59602,0,0,0,214.59602,0,5,1,2,0,0,0.86666667,3.6801,0,5.6876111,0,0,30.233366,3.0551045,0,158.78867,0,45.954094,6.40165,23.862217,0,3.0551045,6.37115,0,158.78867,5.6876111,45.954094,17.07,0.59002918,5,2.8773861,7.494626,214.59602,271.88171,13.566921,0,0,0,192.57059,8.458519,13.566921,261.11798,378,20,74 OC(c1ccccc1)c1ccccc1,Benzenemethanol alpha-phenyl-,DougDB3DMolFile,3.5,91-01-0,31.683516,1,1,0,0,1,0,12,0,26,1,2,14,13,31.086166,1.1956217,0,0,13,0,0,12,0,0,1,0,0,1.8365897,-2.3762887,-0.64889354,0.69773531,2.3545392,-2.2472939,-0.53807992,0.76727629,2.4946268,-2.0867884,-0.49986199,0.85431087,2.6436651,13.118484,2,0.13333334,12,27,0,15,2,2,0.13333334,15,0,9.8031187,7.7980666,7.350853,8.8031187,6.8770099,4.6569161,4.3987174,6.2996597,0,0,0.71742779,8,0,-0.77825207,-0.38934749,0.079495363,2.2996066,-0.77999932,-0.26386139,0.15580922,2.4487636,-0.48699358,-0.21605732,0.19305076,2.5927482,1.3039051,4.2327805,2.962512,3.0847857,3.0847857,-3.0483315,0,6.1299047,5.7213626,0,14,14,1,0,10.515555,5.1855955,2.75,7.2358561,3.45398,1.786284,1.7851787,1,1,1,0,3.293,-2.9238,5.8500352,0,1,12,1,2,2,0,0,0,0.22039054,-0.22039054,0.89189374,0.96826768,4.4170794,0,0,8.458519,0,0,0,158.08495,0,0,0,13.566921,0,0,0.92647749,0.93022394,0.073522501,0.073522501,0.069776058,0,170.96054,171.65187,13.566921,13.566921,12.875599,0,0.5,1,0,0,0,0,1,0,0,0,1,0,184.52747,0,0,0,184.52747,0,4,0,2,0,0,1,2.8638,25.385227,0,0,0,6.37115,0,0,176.43184,6.4686494,0,5.7056799,0,25.385227,0,12.839799,0,176.43184,0,0,20.23,0.61744827,4.9068904,2.7419138,7.3025255,184.52747,239.9433,0,0,0,0,170.96054,0,13.566921,184.23799,307,18,68 N#Cc1c(C#N)cccc1,1 2-Benzenedicarbonitrile,DSSTox2DMolFile,2.6600001,91-15-6,18.947172,1,1,0,0,2,0,6,0,14,0,2,10,6,19.302969,1.3787835,0,0,8,0,0,4,0,2,0,0,0,2.4021873,-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 c12c(cccc1)cccc2,Naphthalene pure,DSSTox2DMolFile,2.8800001,91-20-3,22.934343,1,1,0,0,0,0,10,0,18,0,0,10,10,17.839369,0.99107605,0,0,10,0,0,8,0,0,0,0,0,1.973451,-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 n1c2c(ccc1)cccc2,Quinoline,DSSTox2DMolFile,3.0899999,91-22-5,21.607552,1,1,0,0,1,0,10,0,17,0,1,10,9,21.306059,1.2532976,0,0,9,0,0,7,0,1,0,0,0,1.973451,-2.1713448,-0.62807006,0.66892219,2.129324,-1.9940552,-0.52923346,0.76899832,2.3211505,-1.8288258,-0.47004721,0.8322624,2.4791813,8.9724493,0,0,11,18,0,11,0,0,0,7,0,6.8115549,5.4886656,5.0414519,6.1044478,4.9663267,3.2644978,2.782692,4.0580783,0,0,0.71342081,5,0,-0.74270761,-0.39417234,0.079379499,2.0709693,-0.7061733,-0.27635372,0.1599198,2.2462344,-0.40203291,-0.20399275,0.19491319,2.401057,2.0901582,2.4885702,2.4885702,2.1358242,2.1592503,-2.3838608,0,5.2783813,4.1111498,0.053666573,14,8.2463408,1.2326581,0.032884631,6.6942148,2.9387755,1.3827161,4.1994271,1.7334893,0.774854,0.72796619,1,0,1,0,2.108,-1.97342,4.2044287,0,1,11,1,2,0,0,0,0,0.24383785,-0.24383785,0.40529588,1,97.059509,26.999058,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95620066,0.043799337,0.043799337,0.043799337,0.95620066,0,124.05856,5.6825762,5.6825762,5.6825762,124.05856,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.74113,0,0,0,129.74113,0,3,0,2,0,0,0.89999998,2.2348001,0,16.78553,0,0,0,0,0,127.79057,0,0,4.1743002,0,16.78553,0,0,4.7171016,123.07346,0,0,12.89,0.76016748,4.4594316,2.1166077,6.3344417,129.74113,171.15564,5.6825762,0,0,0,124.05856,0,5.6825762,129.162,109,12,50 Cc1cc2c(cc1)cccc2,Naphthalene 2-methyl-,DSSTox2DMolFile,4.0799999,91-57-6,26.027929,0,0,1,1,0,0,10,0,21,0,0,11,11,20.965637,0.99836367,0,0,11,0,0,10,0,0,0,0,0,1.97184,-2.2908814,-0.59580123,0.65151197,2.2318447,-2.1153727,-0.48847273,0.75666416,2.4208643,-1.9820311,-0.45494395,0.80031186,2.567214,10.93207,0,0,11,22,0,12,1,0,0,11,0,7.6817985,6.5414519,6.5414519,7.6817985,5.3601732,3.8153841,3.8153841,5.3601732,0,0,0.6747483,6,0,-0.76046824,-0.36898354,0.07656122,2.2125528,-0.60420984,-0.24478941,0.16029719,2.4096529,-0.47891572,-0.19914848,0.18676345,2.5442212,0,2.0785539,2.0785539,3.4275763,3.4275763,-4.218277,0,5.2825251,4.6885467,0,14,14,1,0,7.6388888,3.1640625,1.6,5.0985627,2.0149336,0.97635752,0.9339332,0,0,1,0,3.6338999,-3.73668,4.7832441,0,1,11,1,2,0,0,0,0,0.031026663,-0.031026663,1,0.70421827,29.408449,0,0,0,0,0,0,117.28508,0,0,0,0,0,0,1,0.79952455,0,0,0.20047544,0,146.69353,117.28508,0,0,29.408449,0,0.5,1,0,0,0,0,1,0,0,0,1,0,146.69353,0,0,0,146.69353,0,3,0,2,0,0,0,3.1482201,0,0,0,0,3.185575,0,0,128.64822,0,33.326015,4.8685002,0,0,0,3.185575,5.1459289,123.50229,0,33.326015,0,0.71860999,4.5849624,2.2845867,6.6107807,146.69353,195.80783,0,0,0,0,146.69353,0,0,142.201,144,14,56 Cc1nc2c(cc1)cccc2,Quinoline 2-methyl-,DougDB3DMolFile,3.47,91-63-4,24.701138,1,1,0,0,1,0,10,0,20,0,1,11,10,24.689957,1.2344978,0,0,10,0,0,9,0,1,0,0,0,1.97184,-2.2451859,-0.62164062,0.64255953,2.2167885,-2.1183894,-0.52481997,0.73651743,2.3656623,-1.9600047,-0.45146111,0.81925416,2.5280387,11.158863,0,0,11,21,0,12,1,0,0,10,0,7.6817985,6.4113154,5.9641018,6.9746914,5.3601732,3.6852474,3.2380338,4.5436769,0,0,0.70705819,6,0,-0.7479741,-0.39022827,0.061156265,2.1596019,-0.71418142,-0.26888919,0.1428934,2.3235669,-0.479884,-0.2020532,0.19163714,2.4802163,2.1153631,2.6637304,2.6637304,2.1911678,2.3774419,-2.6202159,0,5.2783732,4.5655346,0.35756293,14,7.254478,1.9193816,0.26379478,7.6388888,3.1640625,1.6,5.0309548,1.9848856,0.96029872,0.90780634,1,0,1,0,2.5379,-2.2868099,4.648911,0,1,11,1,2,0,0,0,0,0.24965838,-0.24965838,0.32396668,1,97.059509,42.807552,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96095783,0.039042186,0.039042186,0.039042186,0.96095783,0,139.86707,5.6825762,5.6825762,5.6825762,139.86707,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.54964,0,0,0,145.54964,0,3,0,2,0,0,0.90909094,2.54322,0,16.78553,0,0,2.7567475,0,0,110.57621,0,33.326015,4.6479998,0,16.78553,0,2.7567475,4.7171016,105.85911,0,33.326015,12.89,0.71860999,4.5849624,2.2845867,6.6107807,145.54964,189.68312,5.6825762,0,0,0,139.86707,0,5.6825762,143.189,144,14,56 N(CC)(CC)c1ccccc1,Benzenamine N N-diethyl-,DSSTox2DMolFile,3.6600001,91-66-7,28.701895,1,1,0,0,0,0,6,0,26,0,0,11,10,30.388792,1.1687998,0,0,10,0,0,15,0,1,0,0,0,2.3244061,-2.5956652,-0.51705712,0.53757578,2.4916296,-2.6379099,-0.43532413,0.64971018,2.511456,-2.2957618,-0.34569097,0.71191609,2.7915702,18.378105,3,0.27272728,6,26,0,11,4,3,0.27272728,20,0,8.1044483,7.2481785,6.8009648,7.5270977,5.3805399,4.1809597,3.3248971,4.23071,0,0,0.66982549,6,0,-0.84095275,-0.36290929,0.011954809,2.3056848,-0.98049563,-0.24577981,0.12329916,2.4110484,-0.50810987,-0.16950762,0.14846168,2.5907383,1.1354054,2.4084687,2.4084687,2.4988933,2.4988933,-2.363538,0,3.3094094,4.8106518,0,14,14,1,0,9.090909,4.7928996,2.5,6.8026457,3.4701931,1.757061,2.146045,1,0,1,0,2.503,-1.96671,4.8970232,0,1,6,1,1,3,0,0,0,0.25223175,-0.25223175,0.30352694,1,144.55893,40.59901,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,185.15793,0,0,0,185.15793,0,0.5,1,0,0,0,0,1,0,0,0,1,0,185.15793,0,0,0,185.15793,0,3,0,1,0,0,1,2.5328,3.1243138,0,0,36.879158,0,0,0,88.215919,0,69.408775,5.0002999,0,0,3.1243138,0,2.7567475,88.215919,36.879158,66.652031,3.24,0.68403846,4.4594316,2.4178281,6.6044712,185.15793,200.22678,0,0,0,0,185.15793,0,0,149.237,158,13,48 c1(-c2ccccc2)ccccc1,1 1'-Biphenyl,DSSTox2DMolFile,4.0500002,92-52-4,27.78793,0,0,1,1,0,0,12,0,22,0,0,12,12,21.868664,0.99403024,0,0,12,0,0,10,0,0,0,0,0,1.829927,-2.2460942,-0.64847428,0.69811022,2.1823444,-2.0308137,-0.53807992,0.80591482,2.4017565,-1.8955629,-0.49986199,0.85431087,2.5399663,10.93207,1,0.07692308,12,23,0,13,0,1,0.07692308,11,0,8.2257681,6.7735028,6.7735028,8.2257681,5.9663267,4.0713673,4.0713673,5.9663267,0,0,0.67246038,7,0,-0.75408065,-0.38882184,0.079730876,2.1769762,-0.55015075,-0.26386139,0.16445385,2.37623,-0.405882,-0.21605732,0.19305076,2.5045691,0,2.3899519,2.3899519,3.5460722,3.5460722,-4.4391522,0,6.3194342,5.1123281,0,14,14,1,0,8.5917158,4.296875,2.25,5.5050058,2.626739,1.324945,1.2050178,0,0,1,0,3.8659999,-3.81126,5.2112579,0,1,12,1,2,1,0,0,0,0,0,0,0,162.50203,0,0,0,0,0,0,162.50203,0,0,0,0,0,0,1,0,0,0,1,0,162.50203,0,0,0,162.50203,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,162.50203,0,0,0,162.50203,0,4,0,2,0,0,1,3.3536,0,0,0,0,0,0,0,182.80299,0,0,5.1877999,0,0,0,0,6.37115,176.43184,0,0,0,0.68129086,4.7004399,2.5500309,6.8458409,162.50203,214.33531,0,0,0,0,162.50203,0,0,154.21199,198,14,58 Oc1ccc(-c2ccccc2)cc1,(1 1'-Biphenyl)-4-ol,DSSTox2DMolFile,4.3899999,92-69-3,28.58993,0,0,1,1,1,0,12,0,23,1,2,13,12,27.803095,1.2088301,0,0,12,0,0,10,0,0,1,0,0,1.8146442,-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,-0.014022954,8.8470278,14,1.0765494,0.0084191598,9.5510206,4.4814816,2.4793389,6.3616672,2.8714383,1.5365264,1.4051642,1,1,1,0,3.5580001,-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 n1c2c(nc3c1cccc3)cccc2,phenazine,Chemidplus3DMolFile,4.4000001,92-82-0,28.654345,1,1,0,0,2,0,14,0,22,0,2,14,12,29.087946,1.3221793,0,0,12,0,0,8,0,2,0,0,0,1.7054343,-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,-3.4027646,0,7.4893193,5.5936103,0.0070165657,14,9.1508179,1.042676,0.0041977731,9.2421875,3.8677685,1.76,5.8235974,2.3394856,1.0314344,0.97315878,2,0,1,0,2.9295299,-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 OC(CC)c1ccccc1,Benzenemethanol alpha-ethyl- (9CI),DougDB3DMolFile,2.5699999,93-54-9,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.2750158,-2.5263069,-0.62821871,0.69768333,2.4994721,-2.3869634,-0.53807992,0.68791533,2.6452799,-2.283855,-0.49986199,0.81312931,2.7436619,13.118484,2,0.2,6,22,0,10,3,2,0.2,16,0,7.3973413,6.118422,5.6712084,6.3973413,4.842535,3.5729127,3.3147137,4.2651849,1,1,0.71391344,6,0,-0.79163998,-0.38942748,0.079469465,2.219687,-0.7799229,-0.26386139,0.13845544,2.3631873,-0.52433968,-0.21605732,0.19305076,2.4816625,1.3270421,3.3400915,2.1721597,1.97472,1.97472,-1.8144464,0,3.0649529,4.1716094,0,14,14,1,0,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,1,1,1,0,2.46,-1.68488,4.2852688,0,1,6,1,1,2,0,0,0,0.22248523,-0.22248523,0.78314924,0.98118633,47.425484,0,0,8.458519,0,0,0,79.042473,0,0,0,13.566921,0,0,0.90863621,0.62366003,0.091363795,0.091363795,0.37634,0,134.92648,92.60939,13.566921,13.566921,55.884003,0,0.5,1,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,1,2.2255001,25.385227,0,0,0,3.185575,0,0,88.215919,25.337055,33.326015,4.1803799,0,25.385227,0,9.6542244,0,107.08433,0,33.326015,20.23,0.72192812,4.321928,2.3375406,6.3134742,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,121,11,44 O=C(CC)c1ccccc1,1-Propanone 1-phenyl-,NIST2DMolFile,2.9300001,93-55-0,23.309931,1,1,0,0,1,0,6,0,20,0,1,10,8,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.2869501,-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 O=C(OC)c1ccccc1,Benzoic acid methyl ester,DSSTox2DMolFile,3.23,93-58-3,21.018345,1,1,0,0,1,0,6,0,18,0,1,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,0,2,0,0,2.2869501,-2.2149582,-0.55956453,0.61698705,2.2221444,-2.2532566,-0.4563565,0.71514523,2.2783,-1.9493868,-0.42482325,0.7573415,2.5064113,11.619656,1,0.1,6,18,1,10,1,2,0.2,11,0,7.3973413,5.703248,4.8867512,5.6902347,4.842535,2.9771802,2.1606836,3.1498299,0,0,0.77178043,6,0,-0.75105125,-0.39781871,0.065866582,2.0080194,-0.83109379,-0.24036931,0.14676417,2.0993202,-0.48252839,-0.19231859,0.16914374,2.2931614,2.4126375,3.8517563,3.8517563,1.8302234,1.8302234,-1.9214631,0,4.2134967,3.8817055,0,14,14,1,0,8.1000004,4,2.2857144,5.5951948,2.6337521,1.4463648,1.4736356,2,0,1,0,1.847,-1.76661,3.9611831,0,1,6,1,1,1,0,0,0,0.55447102,-0.55447102,0.53350776,0.5325982,79.042473,2.2085397,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.79159415,0.1088146,0.1088146,0.20840588,0.8911854,0.099591285,116.90944,16.070677,16.070677,30.779177,131.61794,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,3,0,1,0,0,0.80000001,1.4732,0,7.7454643,10.999887,0,27.047791,35.383869,0,88.215919,0,0,3.7781501,34.862103,0,0,3.185575,0,88.215919,7.7454643,35.383869,26.299999,0.72192812,4.321928,2.3375406,6.3134742,147.68861,165.9617,13.566921,0,0,0,116.90944,17.212255,13.566921,136.14999,121,11,44 O=C(OCC)c1ccccc1,Benzoic acid ethyl ester,DougDB3DMolFile,2.99,93-89-0,24.111931,1,1,0,0,1,0,6,0,21,0,1,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.2402437,-2.3713131,-0.55875897,0.61655849,2.363127,-2.3866618,-0.45580539,0.71409494,2.3722761,-2.1444304,-0.42431733,0.75648111,2.5969141,13.80607,2,0.18181819,6,21,1,11,2,3,0.27272728,14,0,8.1044483,6.4103546,5.5938582,6.3973413,5.342535,3.5647137,2.8677905,3.8569367,0,0,0.75937784,7,0,-0.76240253,-0.38305193,0.065857574,2.0794725,-0.83157718,-0.23863538,0.14674002,2.1594186,-0.51357388,-0.1922937,0.16910632,2.3525023,2.4296951,3.8994744,3.8994744,2.0859859,2.0859859,-2.1726236,0,4.2135544,4.3360991,0,14,14,1,0,9.090909,4.7928996,2.8444445,6.5231295,3.3107662,1.8984298,1.9633234,2,0,1,0,2.188,-2.0938201,4.4257307,0,1,6,1,1,2,0,0,0,0.55720562,-0.55720562,0.53075248,0.53489017,108.45092,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.81174481,0.098293334,0.098293334,0.18825516,0.90170664,0.089961827,132.71794,16.070677,16.070677,30.779177,147.42644,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,0.81818181,1.8633,0,7.7454643,10.999887,20.926258,27.047791,0,0,88.215919,0,33.326015,4.23985,34.862103,0,0,3.185575,0,88.215919,28.671722,33.326015,26.299999,0.68403846,4.4594316,2.5454869,6.5837879,163.49712,184.48918,13.566921,0,0,0,132.71794,17.212255,13.566921,150.177,164,12,48 O=C(CC(=O)c1ccccc1)C,1 3-Butanedione 1-phenyl-,DSSTox2DMolFile,3.5699999,93-91-4,25.871929,1,1,0,0,2,0,6,0,22,0,2,12,8,29.668934,1.3485879,0,0,10,0,0,10,0,0,2,0,0,2.2747827,-2.3079038,-0.61420858,0.56067753,2.4191775,-2.3598971,-0.53807992,0.63944489,2.3915763,-2.0680788,-0.38570264,0.70921248,2.6708491,12.84807,3,0.25,6,22,2,12,3,3,0.25,14,0,8.9746914,6.9103546,6.0938582,6.9746914,5.6983771,3.7760386,3.3677905,4.5436769,0,0,0.76269156,7,0,-0.74841917,-0.3881374,0.057908114,2.1615295,-0.81714386,-0.26386139,0.13699624,2.2282197,-0.46822825,-0.21605732,0.19305076,2.4386277,3.220181,4.5780101,4.5780101,2.0716124,2.0716124,-2.3339012,0,4.6571407,4.6802149,0,14,14,1,0,10.083333,4.8888888,3.515625,6.8251495,3.1769259,2.2117169,1.8069162,2,0,1,0,1.402,-1.9104199,4.7947545,0,1,6,1,1,3,0,0,0,0.58645701,-0.58645701,0.30767846,0.50400722,81.251015,29.408449,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.84087479,0.15912518,0.15912518,0.15912518,0.84087479,0,143.38499,27.133842,27.133842,27.133842,143.38499,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,170.51884,0,0,0,170.51884,0,4,1,1,0,0,0.5,1.8484,0,11.375222,23.862217,0,27.047791,0,0,88.215919,18.868406,33.326015,4.6070499,47.724434,0,0,3.185575,0,107.08433,11.375222,33.326015,34.139999,0.65002245,4.5849624,2.6293635,6.8435192,170.51884,199.43579,27.133842,0,0,0,126.46796,16.917038,27.133842,162.188,209,13,54 O=C(Oc1ccccc1)c1ccccc1,Benzoic acid phenyl ester,NIST2DMolFile,4.3499999,93-99-2,31.15193,1,1,0,0,1,0,12,0,25,0,1,15,12,32.771408,1.3108563,0,0,13,0,0,10,0,0,2,0,0,1.7323105,-2.2026689,-0.64358836,0.69893289,2.2039852,-2.1579895,-0.53807992,0.80591482,2.3383799,-1.8867071,-0.49986199,0.85431087,2.5141037,13.80607,2,0.125,12,26,1,16,0,3,0.1875,13,0,10.510225,8.0899992,7.2735028,8.8031187,7.3601732,4.6837397,4.0713673,5.9663267,0,0,0.7507481,9,0,-0.7484355,-0.38754442,0.080143563,2.1603582,-0.89848155,-0.26386139,0.16445385,2.2921855,-0.40606233,-0.21605732,0.19305076,2.4565887,2.222086,3.7370486,3.7370486,3.6381645,3.6381645,-3.7236562,0,7.4477305,5.9085741,0,14,14,1,0,11.484375,5.915,3.5,7.5647187,3.7664227,2.1670659,1.8994619,2,0,1,0,3.5009999,-3.49894,5.9804749,0,1,12,1,2,2,0,0,0,0.53143317,-0.53143317,0.56455469,0.51304567,158.08495,2.2085397,8.458519,0,0,0,14.708499,0,0,0,0,0,16.070677,0,0.84574252,0.080542184,0.080542184,0.15425748,0.91945779,0.073715292,168.752,16.070677,16.070677,30.779177,183.46051,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,199.53119,0,0,0,199.53119,0,5,0,2,0,0,0.80000001,2.9058001,10.999887,7.7454643,0,0,27.047791,0,0,176.43184,0,5.2434282,5.7842498,23.862217,10.999887,0,8.4290028,0,176.43184,7.7454643,0,26.299999,0.59002918,5,2.9336774,7.487884,199.53119,250.60469,13.566921,0,0,0,168.752,17.212255,13.566921,198.22099,394,18,72 O=C(OC=C)C(CCCC)CC,Hexanoic acid 2-ethyl- ethenyl ester,DougDB3DMolFile,4.046,94-04-2,31.206274,1,0,0,1,1,0,0,0,30,0,1,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,3.6399026,-2.6710894,-0.28795594,0.21318765,2.6565955,-2.577724,-0.19317211,0.26434502,2.7636688,-2.4338591,-0.089155033,0.28940418,2.8925598,22.551725,5,0.45454547,0,29,2,11,6,7,0.63636363,27,0,9.3973408,8.006731,7.1902347,7.6902347,5.7567487,4.5715842,3.9276335,4.2711501,1,1,0.72085333,8,0,-0.79547602,-0.3209973,-0.054715537,2.4231403,-0.84693235,-0.23118651,0.0004692293,2.5141311,-0.53060573,-0.1499248,0.014140288,2.6364987,2.2249708,3.4874656,3.4874656,3.3926158,3.3926158,-2.5942016,0,1.8216208,4.9788098,0,14,14,1,0,12,7.6388888,5.3254437,10.30485,6.4607358,4.450407,5.5480762,2,0,1,0,3.04,-2.6419401,5.1047063,1,1,0,1,0,6,0,0,0,0.53784341,-0.53784341,0.51257867,0.50937384,151.45932,2.2085397,22.058474,0,0,14.708499,0,0,0,0,0,0,16.070677,0,0.85095227,0.077822022,0.077822022,0.14904772,0.92217797,0.071225695,175.72633,16.070677,16.070677,30.779177,190.43484,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,4,1,0,0,0,0.25,2.8894999,0,7.7454643,34.862103,0,4.4107962,0,0,19.701038,75.473625,98.752823,4.9594998,34.862103,0,4.4107962,0,0,95.17466,7.7454643,98.752823,26.299999,0.61674827,4.4594316,2.7377629,6.846395,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,170.252,225,13,46 O=C(OCC)c1ccc(C)cc1,ethyl 4-methylbenzoate,NIST2DMolFile,3.6800001,94-08-6,27.205517,1,1,0,0,1,0,6,0,24,0,1,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.2673137,-2.3740838,-0.36762732,0.2707051,2.3652987,-2.3872242,-0.14844671,0.35388848,2.3944128,-2.1450384,-0.12970801,0.41708386,2.6071675,15.992484,2,0.16666667,6,24,1,12,2,3,0.25,17,0,8.9746914,7.3330045,6.5165076,7.2675848,5.736382,3.9753973,3.2784741,4.2507834,0,0,0.74923903,8,0,-0.76507306,-0.38251615,-0.042302292,2.1664388,-0.83159369,-0.21362534,0.030151285,2.2594404,-0.51358545,-0.15434489,0.052745018,2.4419806,2.4296875,4.0078177,4.0078177,2.584456,2.584456,-2.5166304,0,4.2135544,4.7904844,0,14,14,1,0,10.083333,4.8888888,3.1141868,7.4624853,3.5079942,2.1805048,2.1815295,2,0,1,0,2.4860001,-2.56774,4.8696632,0,1,6,1,1,2,0,0,0,0.58722144,-0.58722144,0.50362265,0.50754929,90.433891,2.2085397,0,22.058474,0,14.708499,0,33.825527,0,0,0,0,16.070677,0,0.82834238,0.27827466,0.089627296,0.17165764,0.72172534,0.082030334,148.52643,49.896206,16.070677,30.779177,129.40941,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,0,1,0,0,0.25,2.17172,0,7.7454643,10.999887,20.926258,30.233366,0,0,70.572739,0,66.652031,4.7135501,34.862103,0,0,6.37115,0,70.572739,28.671722,66.652031,26.299999,0.65002245,4.5849624,2.6897535,6.831584,179.3056,203.01665,13.566921,0,0,0,148.52643,17.212255,13.566921,164.20399,211,14,54 O=C(OCC)c1ccc(N)cc1,Benzoic acid 4-amino- ethyl ester,DSSTox2DMolFile,3.7,94-09-7,25.878723,1,1,0,0,1,0,6,0,23,1,2,12,8,35.458851,1.5416893,0,0,9,0,0,11,0,1,2,0,0,2.2673137,-2.3722854,-0.50519687,0.50948757,2.3639879,-2.389951,-0.34326074,0.62299097,2.3764408,-2.1445439,-0.314785,0.63990867,2.602216,14.239277,2,0.16666667,6,23,1,12,2,3,0.25,16,0,8.9746914,6.9103546,5.5165076,6.2675848,5.736382,3.7640727,2.7784741,3.6734333,0,0,0.79294997,8,0,-0.81295204,-0.38202181,0.042693961,2.1298099,-1.3342739,-0.23838578,0.12770256,2.2183263,-0.51356655,-0.18519329,0.12920143,2.4126401,3.3785808,6.3803949,3.3019631,1.3421389,1.3421389,-1.8065944,0,4.4768581,4.7033839,0,14,14,1,0,10.083333,4.8888888,3.1141868,7.0966797,3.3177083,2.0531466,1.9620595,3,2,1,0,1.516,-1.8147,4.7175989,1,1,6,1,1,2,0,0,0,0.65760368,-0.65760368,0.44972241,0.4532271,92.642426,8.9080906,0,22.058474,0,14.708499,0,0,0,17.742489,0,0,16.070677,0,0.82118714,0.19643895,0.093363248,0.17881286,0.80356103,0.085449621,141.35149,33.813168,16.070677,30.779177,138.31749,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,172.13066,0,0,0,172.13066,0,4,0,1,0,0,0.83333331,1.4455,32.897186,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,0,36.082764,4.6810899,34.862103,0,0,3.185575,2.7567475,103.46992,28.671722,33.326015,52.32,0.65002245,4.5849624,2.6897535,6.831584,172.13066,194.34265,13.566921,0,0,17.742489,123.60899,17.212255,31.30941,165.192,211,14,54 O=C(OCc1ccccc1)c1ccc(O)cc1,benzyl 4-hydroxybenzoate,DSSTox2DMolFile,4.5500002,94-18-8,35.047516,0,0,1,1,2,0,12,0,29,1,3,17,13,39.804043,1.3725532,0,0,14,0,0,12,0,0,3,0,0,1.6491745,-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(OCCCC)c1ccc(O)cc1,Benzoic acid 4-hydroxy- butyl ester,DSSTox2DMolFile,4.3299999,94-26-8,31.101103,1,0,0,1,2,0,6,0,28,1,3,14,10,38.494335,1.3747976,0,0,11,0,0,14,0,0,3,0,0,2.1520786,-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=C(OCC)c1ccc(OC)cc1,Benzoic acid 4-methoxy- ethyl ester,NIST2DMolFile,3.77,94-30-4,28.007517,1,1,0,0,2,0,6,0,25,0,2,13,9,35.102688,1.4041075,0,0,10,0,0,12,0,0,3,0,0,2.2573307,-2.3721371,-0.55595607,0.44920012,2.3644934,-2.3869772,-0.50434184,0.5706439,2.3840618,-2.1446657,-0.3270199,0.66185772,2.6010303,17.908484,3,0.23076923,6,25,1,13,2,4,0.30769232,18,0,9.681798,7.7412529,6.5165076,7.2675848,6.2743869,4.08777,2.7784741,3.6734333,0,0,0.78673035,9,0,-0.78928268,-0.38019872,-0.0594199,2.1577096,-0.88678044,-0.26386139,0.10791858,2.2575569,-0.51358181,-0.19527164,0.11441794,2.4282813,3.3449845,5.1714506,5.1714506,2.0130165,2.0130165,-2.2432573,0,4.4146538,4.9975834,0,14,14,1,0,11.076923,5.671875,3.3240998,8.4107523,4.197648,2.4068284,2.7157981,3,0,1,0,2.1440001,-2.1442001,5.0553064,0,1,6,1,1,3,0,0,0,0.88489044,-0.88489044,0.33421078,0.37031117,92.642426,10.667059,0,57.716904,0,14.708499,0,0,0,0,0,0,16.070677,2.503756,0.82871163,0.095592082,0.095592082,0.1712884,0.90440792,0.075696312,161.0264,18.574432,18.574432,33.282932,175.73489,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,194.30933,0,0,0,194.30933,0,5,0,1,0,0,0.84615386,1.8719,10.999887,7.7454643,10.999887,20.926258,27.047791,35.383869,0,70.572739,0,38.569443,4.89505,34.862103,10.999887,0,8.4290028,0,70.572739,28.671722,68.709885,35.529999,0.6193822,4.7004399,2.8413632,7.0577445,194.30933,213.67804,16.070677,0,0,0,161.0264,17.212255,16.070677,180.203,270,16,58 O/N=C/c1c(O)cccc1,Benzaldehyde 2-hydroxy- oxime,DougDB3DMolFile,3.25,94-67-7,19.691551,1,1,0,0,3,0,6,0,17,2,5,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3014977,-2.1845415,-0.73057729,0.78029573,2.1608028,-2.0641358,-0.66346377,0.82019997,2.3346548,-1.8583497,-0.56983858,0.93659812,2.4914098,7.6524491,1,0.1,6,17,1,10,0,1,0.1,10,0,7.3973413,5.2283921,3.8867514,4.6902347,4.842535,2.7978311,2.1160254,3.0580783,0,0,0.83855689,6,0,-0.76110327,-0.43171132,0.1613625,1.9836535,-0.77392644,-0.32092115,0.16877225,2.1368358,-0.44968203,-0.22464904,0.27346301,2.2916133,3.5045815,6.1356368,1.7136619,1.0385436,0.81932563,-1.1919155,0,4.3988953,3.7841444,-0.0093724048,9.0240593,14,1.0549551,9.7955265,8.1000004,4,2.2857144,5.5951948,2.6337521,1.4463648,1.4736356,3,2,1,0,1.7690001,-0.84425998,3.7950482,0,1,7,1,1,1,0,0,0,0.34510845,-0.34510845,0.38391623,0.55027032,65.44252,0,28.758026,0,0,0,0,0,27.850786,0,13.566921,0,0,0,1,0.30539921,0,0,0.69460076,0,135.61826,41.417706,0,0,94.200546,0,0.5,1,0,0,0,0,1,0,0,0,1,0,135.61826,0,0,0,135.61826,0,3,0,1,0,0,0.89999998,1.2003,25.385227,0,42.818459,0,3.185575,19.399862,0,70.572739,0,5.2434282,3.8329599,0,44.785088,25.604103,8.4290028,0,70.572739,0,17.214357,52.82,0.72192812,4.321928,2.3375406,6.3134742,135.61826,155.12602,10.885262,0,0,0,73.901039,20.299505,41.417706,137.138,121,11,44 O=Cc1c(O)cc(O)cc1,Benzaldehyde 2 4-dihydroxy-,DSSTox2DMolFile,3.5150001,95-01-2,18.726757,1,1,0,0,3,0,6,0,16,2,5,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.4095986,-2.1779351,-0.77429146,0.81763959,2.1873248,-2.0451949,-0.69943154,0.82592082,2.3831687,-1.8679298,-0.59932655,0.97936094,2.4956028,7.517242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.736382,2.7096248,2.0267091,2.8745749,0,0,0.8750453,6,0,-0.76364082,-0.50901574,0.18589388,1.9927422,-0.77436393,-0.35037771,0.1667228,2.1644828,-0.42983195,-0.25595665,0.30771911,2.2820845,3.2175055,6.418951,2.3423915,1.0290101,0.87575698,-1.181428,0,4.3749938,3.6291013,-0.48908335,7.0227075,14,2.725625,0.39870152,8.1000004,3.4082839,1.9911112,5.5951948,2.2441437,1.2599444,1.2556422,3,2,1,0,1.252,-0.66709,3.5808024,0,1,6,1,1,1,0,0,0,0.66273737,-0.66273737,0.35642311,0.42712748,31.616989,18.017035,16.917038,0,22.058474,0,0,0,0,0,27.133842,0,13.566921,0,0.72449684,0.31475267,0.10491756,0.27550316,0.6852473,0.1705856,93.684906,40.700764,13.566921,35.625397,88.609535,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,129.3103,0,0,0,129.3103,0,3,1,1,0,0,0.80000001,0.91030002,50.770454,0,20.14522,0,27.047791,0,0,52.929554,0,10.486856,3.5159099,23.862217,50.770454,0,13.672431,0,52.929554,0,20.14522,57.529999,0.72192812,4.321928,2.2474968,6.3253284,129.3103,150.9339,13.566921,0,0,0,66.551064,22.058474,40.700764,138.12199,116,12,46 s1c2c(nc1)cccc2,Benzothiazole,DSSTox2DMolFile,2.97,95-16-9,19.653965,1,1,0,0,1,0,9,0,14,0,1,9,8,22.041843,1.5744175,0,0,7,0,0,5,0,1,0,0,1,2.0252645,-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 Oc1c(C)cccc1,Phenol 2-methyl-,DSSTox2DMolFile,2.71,95-48-7,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3570278,-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,-0.0025339138,9.5951061,14,1.0178356,0.0015125471,6.125,2.52,1.4876033,4.3645353,1.6948504,0.95031607,0.9246543,1,1,1,0,1.8940001,-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 Clc1c(Cl)cccc1,Benzene 1 2-dichloro-,DSSTox2DMolFile,3.53,95-50-1,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.3570278,-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 Clc1c(N)cccc1,Benzenamine 2-chloro-,DSSTox2DMolFile,2.8299999,95-51-2,17.840757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.3570278,-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 Nc1c(C)cccc1,Benzenamine 2-methyl-,DSSTox2DMolFile,2.8399999,95-53-4,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3570278,-2.3146374,-0.46215281,0.52668959,2.2431901,-2.3472545,-0.34312645,0.64489585,2.4058957,-2.0015779,-0.31464106,0.6771825,2.5661595,9.1788626,0,0,6,17,0,8,1,0,0,11,0,5.9831276,4.8867512,4.309401,4.9831276,3.8045304,2.6160254,2.3273504,3.2271802,0,0,0.70288038,4,0,-0.8120153,-0.33233356,0.02892926,2.0303533,-1.3344336,-0.20556323,0.13115349,2.1924968,-0.47854674,-0.16377728,0.14482801,2.3377371,0.99779367,3.4409342,0.83781523,1.4443904,1.4443904,-1.4642438,0,3.309351,3.4474871,0,14,14,1,0,6.125,2.52,1.4876033,4.0319943,1.5429013,0.85359609,0.77762109,1,2,1,0,1.53,-1.26623,3.4743299,1,1,6,1,1,0,0,0,0,0.1129936,-0.1129936,0.58462715,0.89143497,61.02544,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.4322803,0,0,0.5677197,0,119.29301,51.56802,0,0,67.724991,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,119.29301,0,0,0,119.29301,0,3,0,1,0,0,0,1.57722,32.897186,0,0,0,3.185575,0,0,70.572739,0,36.082764,3.55914,0,0,0,3.185575,2.7567475,103.46992,0,33.326015,26.02,0.8112781,4,1.8352377,5.6729054,119.29301,139.54579,0,0,0,17.742489,101.55052,0,17.742489,107.156,60,8,36 Brc1c(O)cccc1,Phenol 2-bromo-,NIST2DMolFile,3.3299999,95-56-7,17.745964,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,1,6,0,0,5,0,0,1,0,0,2.3570278,-2.1482868,-0.65630335,0.69137722,2.1144321,-1.9458007,-0.45436972,0.88187176,2.3671141,-1.8224678,-0.41974026,0.98616427,2.4564309,6.7560349,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7205758,3.309401,3.9831276,3.8045304,3.0329375,1.8273503,2.6498299,0,0,1.1184231,4,0,-0.75814009,-0.3926543,0.068755023,1.8557726,-0.76168346,-0.22352757,0.18431768,2.0969288,-0.42811331,-0.18311906,0.33864936,2.188381,1.1560088,3.072681,1.1953766,2.2014327,2.2059658,-2.0845644,0,3.3607826,3.4481661,-0.16831002,7.6938515,14,1.5733331,0.10987049,6.125,2.52,1.4876033,6.1235204,2.5192943,1.4871367,1.9283687,1,1,1,0,2.3940001,-2.1133201,3.6341,0,1,6,1,1,0,0,0,0,0.2362885,-0.2362885,0.57985079,0.80171102,63.233978,2.2522078,8.458519,0,0,0,0,43.624847,0,0,13.566921,0,0,0,1,0.43612406,0,0,0.56387597,0,131.13647,57.191769,0,0,73.944702,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,131.13647,0,0,0,131.13647,0,3,0,1,0,0,0,2.1547,25.385227,0,0,0,0,3.0551045,0,70.572739,0,51.197521,3.5806799,0,25.385227,3.0551045,5.2434282,0,70.572739,0,45.954094,20.23,0.8112781,4,1.8352377,5.6729054,131.13647,150.18378,0,0,0,0,117.56956,0,13.566921,173.009,60,8,36 Cc1c(C)ccc(C)c1,Benzene 1 2 4-trimethyl-,DSSTox2DMolFile,3.78,95-63-6,23.841516,1,1,0,0,0,0,6,0,21,0,0,9,9,20.689791,0.98522812,0,0,9,0,0,12,0,0,0,0,0,2.4091668,-2.3811235,-0.11340901,0.14788273,2.3178284,-2.2268257,-0.0013898043,0.25513589,2.4722371,-2.0843425,0.015140991,0.32967031,2.6253617,13.118484,0,0,6,21,0,9,1,0,0,15,0,6.8533711,6.2320509,6.2320509,6.8533711,4.1983771,3.2380338,3.2380338,4.1983771,0,0,0.6482805,5,0,-0.76844335,-0.24381742,-0.11095063,2.1873498,-0.61429954,-0.12764038,-0.010532277,2.3403869,-0.485156,-0.082913406,0.025082381,2.477057,0,1.6490046,1.6490046,3.3377881,3.3377881,-3.7053883,0,3.0649538,3.9915121,0,14,14,1,0,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,0,0,1,0,3.3477001,-2.8066399,4.0661478,0,1,6,1,1,0,0,0,0,0.092400394,-0.092400394,0.33567151,0.28247765,88.225349,0,0,0,0,0,0,54.051102,0,0,0,0,0,0,1,0.37990195,0,0,0.62009805,0,142.27646,54.051102,0,0,88.225349,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,142.27646,0,0,0,142.27646,0,3,0,1,0,0,0,2.61186,0,0,0,0,9.5567245,0,0,52.929554,0,99.978043,4.0653,0,0,0,9.5567245,0,52.929554,0,99.978043,0,0.7642045,4.1699252,2.0374763,6.0213828,142.27646,166.74727,0,0,0,0,142.27646,0,0,120.195,84,10,42 Nc1cc(C)c(C)cc1,Benzenamine 3 4-dimethyl-,DSSTox2DMolFile,2.8399999,95-64-7,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4091668,-2.364161,-0.23720072,0.30075106,2.2996638,-2.3411374,-0.12483517,0.42655188,2.4567153,-2.062742,-0.078275941,0.46498543,2.6129215,11.365277,0,0,6,20,0,9,1,0,0,14,0,6.8533711,5.809401,5.2320509,5.8533711,4.1983771,3.0267091,2.7380338,3.621027,0,0,0.69648081,5,0,-0.81314385,-0.27650946,-0.046638403,2.1457777,-1.3342838,-0.15499282,0.053239048,2.3014653,-0.47917166,-0.11443429,0.07403405,2.4454606,0.99338961,3.5458012,0.94155169,2.1983728,2.1983728,-1.9067171,0,3.3093793,3.9018764,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.9395695,1.7919974,1.0638617,0.98352176,1,2,1,0,1.865,-2.0536001,3.9146516,1,1,6,1,1,0,0,0,0,0.15437002,-0.15437002,0.45151937,0.65044087,90.433891,6.6995511,0,0,0,0,0,20.225574,0,17.742489,0,0,0,0,1,0.28103361,0,0,0.71896636,0,135.1015,37.968063,0,0,97.133438,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.88564,32.897186,0,0,0,6.37115,0,0,52.929554,0,69.408775,4.0328398,0,0,0,6.37115,2.7567475,85.826744,0,66.652031,26.02,0.7642045,4.1699252,2.0374763,6.0213828,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,84,10,42 Oc1cc(C)c(C)cc1,Phenol 3 4-dimethyl-,DSSTox2DMolFile,3.1199999,95-65-8,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4091668,-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,-0.0026756711,9.5714035,14,1.0186942,0.0015972786,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,1,1,1,0,2.2290001,-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 Oc1c(C)cc(O)cc1,1 4-Benzenediol 2-methyl-,DSSTox2DMolFile,4.8600001,95-71-6,19.258345,1,1,0,0,2,0,6,0,17,2,4,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.4091668,-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,-0.0034485459,9.4608641,14,1.0257101,0.0020594546,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,2,2,1,0,1.623,-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(C)ccc(N)c1,Benzenamine 3-chloro-4-methyl-,DSSTox2DMolFile,3.3900001,95-74-9,20.934343,1,1,0,0,0,0,6,0,17,1,1,9,8,25.835384,1.5197284,0,0,7,1,0,8,0,1,0,0,0,2.4091668,-2.2883286,-0.44607544,0.499015,2.2404623,-2.3278899,-0.25366959,0.69341612,2.4195569,-1.9837482,-0.24540336,0.73282784,2.5617628,8.5056562,0,0,6,17,0,9,1,0,0,11,0,6.8533711,5.9432945,4.2320509,4.8533711,4.1983771,3.0936558,2.2380338,3.0436769,0,0,0.84275687,5,0,-0.81235921,-0.34228763,0.028537355,2.0280523,-1.3342535,-0.15455292,0.21171284,2.2173309,-0.47864234,-0.12784833,0.24257961,2.3453827,1.2830482,3.2668176,0.72001231,2.119576,2.119576,-2.1229451,0,3.5278697,3.8814533,0,14,14,1,0,7.1111112,2.7222223,1.704142,5.916132,2.2062345,1.3463839,1.4502639,1,2,1,0,2.1589999,-2.00052,3.9598477,1,1,6,1,1,0,0,0,0,0.19646022,-0.19646022,0.36065388,0.51089644,61.02544,11.219297,0,0,0,0,0,18.017035,29.581947,17.742489,0,0,0,0,1,0.47491294,0,0,0.52508706,0,137.58621,65.341469,0,0,72.244736,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.58621,0,0,0,137.58621,0,3,0,1,0,0,0,2.2306199,32.897186,0,0,0,3.185575,0,3.5006065,52.929554,0,75.231407,4.0601401,0,0,0,6.6861815,2.7567475,85.826744,0,72.474655,26.02,0.7642045,4.1699252,2.0374763,6.0213828,137.58621,158.45258,0,0,0,17.742489,119.84372,0,17.742489,141.601,84,10,42 Clc1c(Cl)ccc(N)c1,Benzenamine 3 4-dichloro-,DSSTox2DMolFile,4.3699999,95-76-1,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-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 Clc1c(Cl)ccc(O)c1,Phenol 3 4-dichloro-,DSSTox2DMolFile,4.75,95-77-2,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4091668,-2.1338131,-0.65997487,0.69355559,2.1304696,-1.9262516,-0.46937415,0.9377588,2.3850493,-1.8122061,-0.44235304,1.0139456,2.4614286,5.2128282,0,0,6,13,0,9,1,0,0,7,0,6.8533711,5.947051,3.2320509,3.8533711,4.1983771,3.0955341,1.7380339,2.4663265,0,0,1.0186599,5,0,-0.76326668,-0.39866579,0.071130767,1.868697,-0.76164114,-0.21267021,0.31637287,2.1240385,-0.42909047,-0.170578,0.41170296,2.1935337,1.4239669,2.6116257,0.91731107,2.7443643,2.7478216,-2.5855794,0,3.6630991,3.6980169,-0.021511011,8.6578951,14,1.1094483,0.012964047,7.1111112,2.7222223,1.704142,7.4548569,2.872211,1.809127,2.3791022,1,1,1,0,2.8169999,-2.4915099,3.8243356,0,1,6,1,1,0,0,0,0,0.35258561,-0.35258561,0.37376416,0.53866529,47.425484,9.0394926,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.5283584,0,0,0.47164157,0,137.65431,72.730812,0,0,64.923492,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.65431,0,0,0,137.65431,0,3,0,1,0,0,0,2.6989999,25.385227,0,0,0,0,0,7.0012131,52.929554,0,83.540718,3.81268,0,25.385227,0,12.244641,0,52.929554,0,78.297287,20.23,0.7642045,4.1699252,2.0374763,6.0213828,137.65431,156.05894,0,0,0,0,124.08739,0,13.566921,163.00299,84,10,42 Nc1c(C)ccc(C)c1,Benzenamine 2 5-dimethyl-,DSSTox2DMolFile,2.6700001,95-78-3,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4091668,-2.3534672,-0.21894675,0.30783886,2.2853413,-2.3548253,-0.078134611,0.44441137,2.4471092,-2.0429747,-0.064962067,0.4560602,2.6058016,11.365277,0,0,6,20,0,9,1,0,0,14,0,6.8533711,5.809401,5.2320509,5.8533711,4.1983771,3.0267091,2.7380338,3.621027,0,0,0.69648081,5,0,-0.81199944,-0.27904052,-0.039645899,2.1390753,-1.3344463,-0.14209874,0.09421517,2.295783,-0.48213348,-0.10590205,0.071474724,2.4408128,0.99717188,3.5622592,0.9561038,1.9395702,1.9395702,-1.804749,0,3.3093626,3.9018743,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.9395695,1.7919974,1.0638617,0.98352176,1,2,1,0,1.865,-1.74015,3.9146516,1,1,6,1,1,0,0,0,0,0.13843089,-0.13843089,0.47493792,0.72770381,74.625397,6.6995511,0,0,0,0,0,36.034069,0,17.742489,0,0,0,0,1,0.3980456,0,0,0.6019544,0,135.1015,53.776558,0,0,81.324944,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.88564,32.897186,0,0,0,6.37115,0,0,52.929554,0,69.408775,4.0328398,0,0,0,6.37115,2.7567475,85.826744,0,66.652031,26.02,0.7642045,4.1699252,2.0374763,6.0213828,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,84,10,42 Clc1cc(N)c(C)cc1,Benzenamine 5-chloro-2-methyl-,DSSTox2DMolFile,3.5,95-79-4,20.934343,1,1,0,0,0,0,6,0,17,1,1,9,8,25.835384,1.5197284,0,0,7,1,0,8,0,1,0,0,0,2.4091668,-2.3090386,-0.4845542,0.50688726,2.24894,-2.3454485,-0.22616725,0.75893188,2.421236,-1.99831,-0.21635532,0.77804309,2.573236,8.5056562,0,0,6,17,0,9,1,0,0,11,0,6.8533711,5.9432945,4.2320509,4.8533711,4.1983771,3.0936558,2.2380338,3.0436769,0,0,0.84275687,5,0,-0.81123888,-0.35488111,0.0036907769,2.0383129,-1.3344164,-0.14451481,0.24052462,2.2223036,-0.47834113,-0.10759778,0.26197764,2.3544531,1.2842048,3.2876389,0.73520422,2.1135125,2.1135125,-2.1196735,0,3.5278807,3.8814547,0,14,14,1,0,7.1111112,2.7222223,1.704142,5.916132,2.2062345,1.3463839,1.4502639,1,2,1,0,2.1589999,-2.00052,3.9598477,1,1,6,1,1,0,0,0,0,0.19400163,-0.19400163,0.34484002,0.51906252,61.02544,11.219297,0,0,0,0,0,18.017035,29.581947,17.742489,0,0,0,0,1,0.47491294,0,0,0.52508706,0,137.58621,65.341469,0,0,72.244736,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.58621,0,0,0,137.58621,0,3,0,1,0,0,0,2.2306199,32.897186,0,0,0,3.185575,0,3.5006065,52.929554,0,75.231407,4.0601401,0,0,0,6.6861815,2.7567475,85.826744,0,72.474655,26.02,0.7642045,4.1699252,2.0374763,6.0213828,137.58621,158.45258,0,0,0,17.742489,119.84372,0,17.742489,141.601,84,10,42 Nc1c(C)ccc(N)c1,1 3-Benzenediamine 4-methyl-,DSSTox2DMolFile,2.3399999,95-80-7,21.187929,1,1,0,0,0,0,6,0,19,2,2,9,7,25.839857,1.3599925,0,0,7,0,0,10,0,2,0,0,0,2.4091668,-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,-0.12663911,0.11593403,2.4079034,2.0673122,5.3362813,0.41617757,0.80206782,0.80206782,-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 Clc1c(N)cc(Cl)cc1,Benzenamine 2 5-dichloro-,DSSTox2DMolFile,3.5799999,95-82-9,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-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,-0.12174359,0.40429282,2.2478561,1.6052672,3.1619737,0.5640766,2.4699841,2.4699841,-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 Clc1cc(N)c(O)cc1,Phenol 2-amino-4-chloro-,DSSTox2DMolFile,3.78,95-85-2,18.642757,1,1,0,0,1,0,6,0,15,2,3,9,7,27.583809,1.8389206,0,0,6,1,0,6,0,1,1,0,0,2.4091668,-2.2154393,-0.66526568,0.67454982,2.1646135,-2.3183925,-0.4255597,0.86512619,2.3933856,-1.8732889,-0.39129344,0.94256157,2.5049336,6.319242,0,0,6,15,0,9,1,0,0,9,0,6.8533711,5.3905082,3.2320509,3.8533711,4.1983771,2.8172624,1.7380339,2.4663265,0,0,0.93550837,5,0,-0.80314207,-0.41423544,0.092562161,1.9437821,-1.3341631,-0.19025384,0.25835729,2.162293,-0.42658371,-0.1615949,0.34814632,2.2623785,2.2332664,5.1124163,0.69941163,1.3047614,1.3047963,-1.5486194,0,3.6837289,3.6280921,-0.00040571461,10.391603,14,1.0035806,0.00024192181,7.1111112,2.7222223,1.704142,5.916132,2.2062345,1.3463839,1.4502639,2,3,1,0,1.553,-1.4780999,3.6704409,1,1,6,1,1,0,0,0,0,0.36927402,-0.36927402,0.38960055,0.51140195,47.425484,11.219297,8.458519,0,0,0,0,0,47.324436,0,13.566921,0,0,0,1,0.47573358,0,0,0.52426642,0,127.99466,60.891357,0,0,67.103302,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.99466,0,0,0,127.99466,0,3,0,1,0,0,1,1.6278,58.282413,0,0,0,0,0,3.5006065,52.929554,0,47.148819,3.7529199,0,25.385227,0,8.7440348,2.7567475,85.826744,0,39.148643,46.25,0.7642045,4.1699252,2.0374763,6.0213828,127.99466,147.00563,0,0,0,17.742489,96.685249,0,31.30941,143.573,84,10,42 Oc1c(N)cc(N)cc1,2 4-diaminophenol,Chemidplus3DMolFile,3.1300001,95-86-3,18.896343,1,1,0,0,1,0,6,0,17,3,4,9,6,27.977093,1.6457114,0,0,6,0,0,8,0,2,1,0,0,2.4091668,-2.2634053,-0.60013336,0.68497396,2.1866226,-2.365684,-0.5084042,0.70827734,2.397002,-1.9107308,-0.43794823,0.83294708,2.5348961,7.4256558,0,0,6,17,0,9,0,0,0,11,0,6.8533711,4.8339648,3.2320509,3.8533711,4.1983771,2.538991,1.7380339,2.4663265,0,0,0.84144288,5,0,-0.81340104,-0.42192477,0.1257911,2.0089681,-1.340174,-0.24523318,0.13291597,2.1965613,-0.42748162,-0.20436816,0.24334955,2.3235557,3.0545595,7.116466,0.43389606,-0.0098537598,-0.0098461946,-0.58017975,0,3.7006252,3.5576661,-0.00021947724,10.658515,14,1.0020705,0.00013085896,7.1111112,2.7222223,1.704142,4.6048775,1.651888,0.96948564,0.84519351,3,5,1,0,0.289,-0.46469,3.4448707,1,1,6,1,1,0,0,0,0,0.38742054,-0.38742054,0.37138596,0.48744777,47.425484,13.399102,8.458519,0,0,0,0,0,17.742489,17.742489,13.566921,0,0,0,1,0.41451725,0,0,0.58548278,0,118.33501,49.051899,0,0,69.283104,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.33501,0,0,0,118.33501,0,3,0,1,0,0,0,0.55659997,91.179604,0,0,0,0,0,0,52.929554,0,10.756924,3.6931601,0,25.385227,0,5.2434282,5.513495,118.72393,0,0,72.269997,0.7642045,4.1699252,2.0374763,6.0213828,118.33501,137.95232,0,0,0,35.484978,69.283104,0,49.051899,124.143,84,10,42 Oc1c(C)ccc(C)c1,Phenol 2 5-dimethyl-,DSSTox2DMolFile,3.1400001,95-87-4,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4091668,-2.3269928,-0.27820173,0.40197676,2.2807744,-2.1624274,-0.20619705,0.39134952,2.4615431,-2.0357816,-0.11881732,0.53898889,2.5821698,10.93207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.6792645,5.2320509,5.8533711,4.1983771,2.9616406,2.7380338,3.621027,0,0,0.72174352,5,0,-0.76474196,-0.30047917,-0.020288778,2.1079924,-0.76192784,-0.18222822,-0.032784771,2.2841754,-0.48216608,-0.12338945,0.10659335,2.3947949,0.87372953,3.417486,1.6267576,2.0825758,2.0822527,-1.8096992,0,3.2519536,3.742332,-0.0025783521,9.5875368,14,1.0181055,0.0015391075,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,1,1,1,0,2.2290001,-1.65732,3.7931695,0,1,6,1,1,0,0,0,0,0.21710734,-0.21710734,0.58301699,0.8765142,76.833931,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.35718042,0,0,0.64281958,0,132.68491,47.392448,0,0,85.29245,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0,2.0090401,25.385227,0,0,0,6.37115,0,0,52.929554,0,71.895454,3.75808,0,25.385227,0,11.614578,0,52.929554,0,66.652031,20.23,0.7642045,4.1699252,2.0374763,6.0213828,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,84,10,42 Clc1c(O)cc(O)cc1,1 3-Benzenediol 4-chloro-,DougDB3DMolFile,3.1300001,95-88-5,17.677965,1,1,0,0,2,0,6,0,14,2,4,9,7,24.183554,1.7273967,0,0,6,1,0,5,0,0,2,0,0,2.4091668,-2.1565871,-0.88455713,0.87081164,2.1465375,-1.9523637,-0.72154081,0.87321043,2.4091578,-1.8427459,-0.62469816,1.0543889,2.462801,5.886035,0,0,6,14,0,9,1,0,0,8,0,6.8533711,5.2603712,3.2320509,3.8533711,4.1983771,2.7521942,1.7380339,2.4663265,0,0,0.967305,5,0,-0.76328522,-0.49324855,0.20642577,1.9051238,-0.76453459,-0.2900801,0.18026015,2.1500659,-0.42969075,-0.22944507,0.36336249,2.2079616,2.0193017,4.6719456,1.0675914,1.5578427,1.5629505,-1.6176711,0,3.6305876,3.4691229,-0.16667809,7.698956,14,1.5775076,0.10869913,7.1111112,2.7222223,1.704142,6.310812,2.375654,1.4632158,1.6658117,2,2,1,0,1.9170001,-1.39527,3.5098529,0,1,6,1,1,0,0,0,0,0.4589701,-0.4589701,0.31245109,0.41371891,31.616989,20.328241,16.917038,0,0,0,0,0,29.581947,0,27.133842,0,0,0,1,0.45163772,0,0,0.54836226,0,125.57806,56.71579,0,0,68.862267,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.57806,0,0,0,125.57806,0,3,0,1,0,0,0,1.7512,50.770454,0,0,0,0,0,3.5006065,52.929554,0,49.635502,3.4781599,0,50.770454,0,13.987463,0,52.929554,0,39.148643,40.459999,0.7642045,4.1699252,2.0374763,6.0213828,125.57806,144.23268,0,0,0,0,98.444214,0,27.133842,144.55699,84,10,42 Clc1c(Cl)cc(Cl)c(Cl)c1,Benzene 1 2 4 5-tetrachloro-,DSSTox2DMolFile,5,95-94-3,20.613586,0,0,1,1,0,0,6,0,12,0,0,10,10,17.509775,1.4591479,0,0,6,4,0,2,0,0,0,0,0,2.5164964,-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,-0.40894452,0.0078473017,1.843069,-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 Clc1c(Cl)cc(O)c(Cl)c1,Phenol 2 4 5-trichloro-,DSSTox2DMolFile,5.0999999,95-95-4,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5164964,-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(=O)C)CCCC,heptane-2 3-dione,Chemidplus3DMolFile,3.04,96-04-8,21.925516,1,0,0,1,2,0,0,0,21,0,2,9,5,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.2012179,-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=C(OCC=C)C(=C)C,2-Propenoic acid 2-methyl- 2-propenyl ester,DSSTox2DMolFile,2.3199999,96-05-9,20.59193,1,1,0,0,1,0,0,0,19,0,1,9,6,25.839857,1.3599925,0,0,7,0,0,10,0,0,2,0,0,3.2099805,-2.3000231,-0.22646368,0.061009675,2.3087234,-2.327106,-0.10057469,0.123,2.3398874,-2.0404549,0.040570397,0.19864592,2.5699532,13.80607,3,0.375,0,18,3,8,2,4,0.5,15,0,7.276021,5.5151672,4.6986704,5.5689139,4.1807394,2.6169734,1.92005,2.6951406,0,0,0.74680591,6,0,-0.75464827,-0.34535563,-0.098990329,1.9470633,-0.84381431,-0.25144577,-0.037,1.9851751,-0.48080257,-0.13004124,-0.025002591,2.197691,2.4400954,3.9101844,3.9101844,1.4692538,1.4692538,-1.4350766,0,2.5494883,3.5435536,0,14,14,1,0,9,4.8395061,4.5,6.5890412,3.3854499,3.0102599,2.4785409,2,0,1,0,1.427,-1.0081199,3.6511841,0,1,0,1,0,3,0,0,0,0.55520272,-0.55520272,0.52601135,0.52841365,76.833931,0,0,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.80651766,0.28588834,0.10102259,0.19348234,0.71411169,0.092459746,128.30086,45.479126,16.070677,30.779177,113.60091,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.55555558,1.2917,0,7.7454643,34.862103,20.926258,0,3.185575,0,17.643185,0,97.527603,3.5969999,34.862103,0,0,3.185575,0,17.643185,28.671722,97.527603,26.299999,0.71696228,4,2.4438426,5.9714723,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,126.155,102,8,34 BrC(CBr)CO,1-Propanol 2 3-dibromo-,DSSTox2DMolFile,2.5139999,96-13-9,16.182758,1,1,0,0,1,0,0,0,12,1,2,6,5,20.754887,1.729574,0,2,3,0,0,6,0,0,1,0,0,2.7541847,-2.4580619,-0.26865962,0.29101872,2.482568,-2.5625124,-0.16436,0.58864462,2.4448173,-2.199481,-0.11406881,0.71829605,2.7698843,9.1392422,2,0.40000001,0,11,0,5,4,2,0.40000001,11,0,4.9915638,6.3666992,1.9915638,1.9915638,2.8080604,3.6553478,0.81649661,0.81649661,1,1,1.5746189,4,0,-0.79282773,-0.27797171,-0.0066165351,1.8291909,-0.91159648,-0.17872599,0.20304641,1.9015222,-0.50414336,-0.11702453,0.3483586,2.1415267,1.9553446,2.9713547,1.7700833,1.9639544,1.9639562,-1.5859182,0,0,2.9130702,-5.8188702e-006,12.235159,14,1.0000759,3.4690154e-006,6,3.2,3,13.006669,8.106842,8.8043766,17.573837,1,1,1,0,1.237,-1.57506,3.2331331,1,1,0,1,0,2,0,0,0,0.37719384,-0.37719384,0.51493537,0.58177096,0,15.852162,2.2522078,22.058474,0,0,0,0,87.249695,0,0,13.566921,0,0,0.90376669,0.71511561,0.096233316,0.096233316,0.28488436,0,127.41254,100.81662,13.566921,13.566921,40.162846,0,0.5,1,0,0,0,0,1,0,0,0,1,0,140.97946,0,0,0,140.97946,0,2,1,0,0,0,1,1.1371,25.385227,0,4.2803254,39.664192,0,0,0,0,0,91.908188,3.3594799,0,25.385227,0,4.2803254,0,0,39.664192,91.908188,20.23,0.85240519,3.321928,1.8256052,4.7600174,140.97946,134.53413,0,0,0,0,127.41254,0,13.566921,217.888,31,4,20 NCC(CC)C,1-Butanamine 2-methyl-,NIST2DMolFile,2.523,96-15-1,18.56831,1,1,0,0,1,0,0,0,19,1,2,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,2.7541847,-2.6682069,0.022986332,0.11822277,2.5981905,-2.7214818,0.123,0.2142,2.6789274,-2.4130719,0.096270002,0.1057,2.8520398,13.551691,2,0.40000001,0,18,0,5,4,2,0.40000001,18,0,4.9915638,4.5689139,3.9915638,3.9915638,2.8080604,2.509202,2.1009536,2.1009536,1,1,0.67033398,4,0,-0.84029877,-0.13701367,-0.041777231,2.1748369,-1.3633989,-0.037,0.054200001,2.2419333,-0.53165257,-0.063730001,-0.054299999,2.3924096,2.0660436,1.2948304,0.58608812,-2.045795,1.1724873,-0.82958037,0,0,2.7736895,0.9994036,14,3.7757821,1.0050367,4.4263039,6,3.2,3,6,3.2,3,3.2,1,2,1,0,1.1289999,-0.52787,2.8145559,0,1,0,1,0,2,0,0,0,0.13138795,-0.13138795,0.83158112,1,76.833931,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.15444915,0,0,0.84555084,0,114.87593,17.742489,0,0,97.133438,0,0.5,1,0,0,0,0,1,0,0,0,1,0,114.87593,0,0,0,114.87593,0,2,0,0,0,0,1,0.99119997,32.897186,0,0,18.439579,4.4107962,0,0,0,18.868406,66.652031,2.85094,0,0,4.4107962,0,32.897186,18.868406,18.439579,66.652031,26.02,0.85240519,3.321928,1.8256052,4.7600174,114.87593,110.48521,0,0,0,0,97.133438,0,17.742489,87.166,31,4,20 BrCC(O)CBr,1 3-dibromopropan-2-ol,Chemidplus3DMolFile,3.5699999,96-21-9,16.182758,1,1,0,0,1,0,0,0,12,1,2,6,5,20.754887,1.729574,0,2,3,0,0,6,0,0,1,0,0,2.7541847,-2.4684882,-0.20114905,0.23671547,2.4895313,-2.5869246,-0.11581394,0.58298123,2.4265444,-2.2172704,-0.066108882,0.67325121,2.7594612,9.1392422,2,0.40000001,0,11,0,5,4,2,0.40000001,11,0,4.9915638,6.3666992,1.9915638,1.9915638,2.8080604,3.8521557,0.81649661,0.81649661,0,0,1.5746189,4,0,-0.78980666,-0.25285378,-0.03901422,1.8394121,-0.92390001,-0.17462939,0.24886195,1.889706,-0.507658,-0.10840096,0.39255843,2.1366608,1.9577994,2.9489901,1.7305145,1.9691235,1.9691254,-1.5938138,0,0,2.9130702,-6.9335215e-006,12.159043,14,1.0000893,4.1335352e-006,6,3.2,3,13.006669,8.106842,8.8043766,17.573837,1,1,1,0,1.237,-1.57506,3.2214053,1,1,0,1,0,2,0,0,0,0.37723404,-0.37723404,0.46289203,0.58651698,0,0,31.704325,8.458519,0,0,0,0,87.249695,0,0,13.566921,0,0,0.90376669,0.71511561,0.096233316,0.096233316,0.28488436,0,127.41254,100.81662,13.566921,13.566921,40.162846,0,0.5,1,0,0,0,0,1,0,0,0,1,0,140.97946,0,0,0,140.97946,0,2,1,0,0,0,1,1.1371,25.385227,0,6.4686494,37.475868,0,0,0,0,0,91.908188,3.3594799,0,25.385227,0,6.4686494,0,0,37.475868,91.908188,20.23,0.85240519,3.321928,1.8256052,4.7600174,140.97946,134.53413,0,0,0,0,127.41254,0,13.566921,217.888,31,4,20 O=C(CC)CC,3-Pentanone,DSSTox2DMolFile,1.544,96-22-0,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.8371687,-2.4686646,0.023374189,0.033883192,2.4885511,-2.4146683,0.123,0.123,2.5608618,-2.2336161,0.1057,0.1057,2.7330985,11.89007,2,0.40000001,0,15,1,5,4,2,0.40000001,14,0,4.9915638,4.3224621,3.9142137,3.9915638,2.8080604,2.3254445,2.1213202,2.23071,0,0,0.70608479,4,0,-0.7471177,-0.13662581,-0.12611681,1.9957801,-0.81058502,-0.037,-0.037,2.065371,-0.51475221,-0.054299999,-0.054299999,2.2157099,1.6638633,2.5424519,2.5424519,0.9236812,0.9236812,-0.8407377,0,0.68980324,2.5446453,0,14,14,1,0,6,3.2,3,5.03652,2.57372,2.3101876,2.1604321,1,0,1,0,1.0470001,-0.34015,2.6638918,0,1,0,1,0,2,0,0,0,0.29606012,-0.29606012,0.50884038,1,58.816898,31.616989,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.3755,0,5.6876111,23.862217,0,0,0,0,0,37.736813,66.652031,2.5589001,23.862217,0,0,0,0,37.736813,5.6876111,66.652031,17.07,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,13.566921,0,0,0,90.433891,8.458519,13.566921,86.133995,31,4,20 ClCC(O)CCl,2-Propanol 1 3-dichloro-,DSSTox2DMolFile,2.207,96-23-1,14.442758,1,1,0,0,1,0,0,0,12,1,2,6,5,20.754887,1.729574,0,0,3,2,0,6,0,0,1,0,0,2.7541847,-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,-9.2684386e-006,12.03299,14,1.0001167,5.5255414e-006,6,3.2,3,9.6623602,5.7049551,5.8983135,9.1872215,1,1,1,0,0.82499999,-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 O/N=C(/CC)\C,2-Butanone oxime,DSSTox2DMolFile,1.9299999,96-29-7,14.943137,1,1,0,0,2,0,0,0,15,1,3,6,3,22.074034,1.4716023,0,0,4,0,0,9,0,1,1,0,0,2.8556073,-2.4342468,-0.089917131,0.1553123,2.4160385,-2.3655083,-0.026782671,0.22627729,2.506983,-2.1793315,0.028317396,0.26365104,2.6847725,9.8388634,1,0.2,0,14,1,5,3,1,0.2,13,0,4.9915638,4.1015339,3.2071068,3.284457,2.8080604,1.984267,1.5606601,1.6927054,0,0,0.77694583,4,0,-0.76634526,-0.21474856,-0.080807209,1.9057891,-0.77749604,-0.1353399,0.0042943647,1.9887354,-0.50926787,-0.080635898,0.027512351,2.1547022,2.8620861,3.6882682,1.3743621,-0.12074814,0.19909191,-0.36217856,0,0.90663123,2.4513042,-0.00010168057,10.992718,14,1.0041454,4.7515016,6,3.2,3,5.03652,2.57372,2.3101876,2.1604321,2,1,1,0,0.81800002,0.046399999,2.5226345,0,1,1,1,0,1,0,0,0,0.16630423,-0.16630423,0.39961275,0.63234049,74.625397,6.6995511,0,0,0,0,0,0,16.965525,10.885262,0,0,0,0,1,0.25510052,0,0,0.74489945,0,109.17573,27.850786,0,0,81.324944,0,0.5,1,0,0,0,0,1,0,0,0,1,0,109.17573,0,0,0,109.17573,0,2,1,0,0,0,1,1.2465,0,2.7567475,25.604103,0,0,19.399862,0,0,18.868406,66.652031,2.60288,0,19.399862,25.604103,0,0,18.868406,2.7567475,66.652031,32.59,0.85240519,3.321928,1.8256052,4.7600174,109.17573,100.45745,10.885262,0,0,0,74.625397,6.6995511,27.850786,87.122002,31,4,20 O=C(OC)C=C,2-Propenoic acid methyl ester,DSSTox2DMolFile,3.55,96-33-3,12.644758,1,1,0,0,1,0,0,0,12,0,1,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.8789423,-2.1701455,-0.38032916,0.24769205,2.1731162,-2.2458341,-0.25911239,0.29749271,2.1080921,-1.9325975,-0.12627333,0.34073508,2.4175994,9.4332418,1,0.2,0,11,2,5,1,2,0.40000001,9,0,4.9915638,3.6009536,2.784457,3.284457,2.8080604,1.51342,0.69692343,1.115355,0,0,0.80165303,4,0,-0.7463479,-0.41604388,-0.039331287,1.6544676,-0.84392947,-0.2884298,0.0092136636,1.6428505,-0.48231295,-0.16569601,0.040508822,1.8981616,2.4182975,3.5106204,3.5106204,0.67280543,0.67280543,-0.65759456,0,1.8564461,2.2571719,0,14,14,1,0,6,3.2,3,4.2896795,2.1016474,1.804624,1.5025655,2,0,1,0,0.72100002,-0.49494001,2.3276167,0,1,0,1,0,1,0,0,0,0.55446702,-0.55446702,0.53381795,0.53259909,29.408449,15.808495,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.72433567,0.14393213,0.14393213,0.27566433,0.8560679,0.1317322,80.875374,16.070677,16.070677,30.779177,95.58387,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,111.65455,0,0,0,111.65455,0,2,0,0,0,0,0.5,0.34540001,0,7.7454643,34.862103,0,0,35.383869,0,17.643185,0,32.100792,2.2212999,34.862103,0,0,0,0,17.643185,7.7454643,67.484665,26.299999,0.85240519,3.321928,1.8256052,4.7600174,111.65455,99.846184,13.566921,0,0,0,80.875374,17.212255,13.566921,86.089996,31,4,20 ClCC(=O)OC,Acetic acid 2-chloro- methyl ester,NIST2DMolFile,3.8859999,96-34-4,12.397965,1,1,0,0,1,0,0,0,11,0,1,6,3,19.68922,1.789929,0,0,3,1,0,5,0,0,2,0,0,2.8371687,-2.2154965,-0.18429138,0.053178392,2.2890728,-2.3439839,-0.025813395,0.35258517,2.1747072,-1.9841272,0.064728774,0.31404826,2.5196178,8.7600346,1,0.2,0,10,1,5,2,2,0.40000001,9,0,4.9915638,4.1574969,2.2071068,2.284457,2.8080604,1.9718337,0.35355338,0.40824831,0,0,1.0325117,4,0,-0.74811876,-0.35286444,-0.1068216,1.6663883,-0.89146227,-0.20103988,0.071751989,1.6215855,-0.48203826,-0.10982069,0.13331681,1.8963635,2.5998998,3.4346466,3.4346466,0.86712819,0.86712819,-0.84181708,0,0.95517105,2.2562277,0,14,14,1,0,6,3.2,3,6.5457029,3.5619636,3.4066484,3.885926,2,0,1,0,0.61299998,-0.76398998,2.4051523,1,1,0,1,0,1,0,0,0,0.66295582,-0.66295582,0.43539327,0.44902217,0,0,0,53.77813,0,14.708499,0,0,0,29.581947,0,0,16.070677,0,0.73033661,0.39997303,0.14079887,0.26966336,0.60002697,0.12886451,83.360077,45.652622,16.070677,30.779177,68.486633,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,114.13925,0,0,0,114.13925,0,2,1,0,0,0,0.33333334,0.39820001,0,7.7454643,34.862103,19.183437,0,35.383869,0,0,0,39.148643,2.2736001,34.862103,0,0,0,0,0,26.928902,74.532509,26.299999,0.85240519,3.321928,1.8256052,4.7600174,114.13925,100.2255,13.566921,0,0,0,83.360077,17.212255,13.566921,108.52399,31,4,20 O=C1OCCC1,2(3H)-Furanone dihydro-,DSSTox2DMolFile,1.283,96-48-0,12.644758,1,1,0,0,1,0,0,0,12,0,1,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.2356269,-2.3867204,-0.42422768,0.27277023,2.5940082,-2.360991,-0.31613889,0.3108446,2.6016059,-2.1858737,-0.17107609,0.35423073,2.8141553,9.4332418,0,0,0,12,1,6,0,0,0,11,0,4.4057775,3.4378169,2.6213202,2.6986706,2.8938468,2.0504768,1.3535534,1.4082483,0,0,0.87142539,3,0,-0.76641339,-0.41173264,-0.027269004,1.9779897,-0.85406214,-0.29915479,0.018141732,1.9825126,-0.52321893,-0.18287796,0.045920476,2.1819332,2.3693953,3.3644476,3.3644476,-0.0032986735,-0.0032986735,-0.38307109,0,0.95501435,2.1361365,0,14,14,1,0,4.1666665,1.6326531,0.97959185,3.4975834,1.3131224,0.75434697,0.76545918,2,0,1,0,0.237,-0.23124,2.1771972,0,1,5,1,1,0,0,0,0,0.5655849,-0.5655849,0.48081288,0.53280044,15.808495,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.63555378,0.19028768,0.19028768,0.36444625,0.80971235,0.17415857,53.675465,16.070677,16.070677,30.779177,68.383965,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,84.454643,0,0,0,84.454643,0,2,1,1,0,0,0,0.32339999,0,7.7454643,34.862103,20.926258,0,0,0,0,37.736813,0,2.0193,34.862103,0,0,0,0,37.736813,28.671722,0,26.299999,0.91829586,3.5849626,1.4294733,4.7962174,84.454643,91.851807,13.566921,0,0,0,53.675465,17.212255,13.566921,86.089996,26,2,26 O=[N+]([O-])c1c(N)ccc([N+](=O)[O-])c1,Benzenamine 2 4-dinitro-,DSSTox2DMolFile,3.72,97-02-9,20.401964,1,1,0,0,0,0,6,0,18,1,1,13,8,35.184345,1.9546859,0,0,6,0,0,5,0,3,4,0,0,2.5624354,-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 Clc1cc(Cc2c(O)ccc(Cl)c2)c(O)cc1,Phenol 2 2'-methylenebis(4-chloro-,DSSTox2DMolFile,6.0900002,97-23-4,35.511929,0,0,1,1,2,0,12,0,27,2,4,17,15,43.056965,1.5947024,0,0,13,2,0,10,0,0,2,0,0,1.9065025,-2.3515093,-0.65962362,0.670757,2.3433974,-2.2330482,-0.44098106,0.86604178,2.5000575,-2.0604215,-0.39238346,0.93546164,2.6420634,11.77207,2,0.11111111,12,28,0,18,2,2,0.11111111,16,0,12.413849,10.333423,7.1712084,8.4138489,8.0585508,5.7642817,4.1831746,5.7491498,0,0,0.90945566,8,0,-0.76621479,-0.41027403,0.082171939,2.3229697,-0.7623868,-0.24571845,0.25061685,2.5133371,-0.46609375,-0.17465039,0.34439436,2.625011,2.3408337,5.9340768,2.4975102,4.0068383,4.0069075,-4.1398587,0,6.919991,6.8167963,-0.0018296381,9.7368393,14,1.013451,0.0010917648,13.432098,5.7600002,3.4844444,11.894227,5.0592823,3.040837,3.5397794,2,2,1,0,4.592,-3.9324901,6.94491,0,1,12,1,2,2,0,0,0,0.54505771,-0.54505771,0.2334713,0.34909329,99.268044,24.847988,16.917038,0,0,0,0,0,59.163895,0,27.133842,0,0,0,1,0.37961301,0,0,0.62038696,0,227.33081,86.297737,0,0,141.03307,0,0.5,1,0,0,0,0,1,0,0,0,1,0,227.33081,0,0,0,227.33081,0,4,0,2,0,0,1,3.9953699,50.770454,0,0,0,6.37115,18.868406,7.0012131,105.85911,0,88.784142,6.9039602,0,50.770454,0,23.859219,0,124.72751,0,78.297287,40.459999,0.54234898,5.1699252,2.8829195,7.8828011,227.33081,284.8374,0,0,0,0,200.19696,0,27.133842,269.12698,520,24,86 O(C)c1c(O)ccc(CC=C)c1,Phenol 2-methoxy-4-(2-propenyl)-,DSSTox2DMolFile,3.4200001,97-53-0,27.205517,1,1,0,0,2,0,6,0,24,1,3,12,10,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.3629498,-2.347357,-0.66811198,0.66304916,2.3050158,-2.2656088,-0.57955158,0.75816625,2.465745,-2.0529282,-0.48084894,0.84289622,2.605382,15.034484,3,0.25,6,24,1,12,2,3,0.25,17,0,8.9746914,7.0790763,6.2236147,7.2675848,5.7743869,3.7440631,2.9080839,4.0816817,0,0,0.74923903,7,0,-0.78266943,-0.42134088,0.060798515,2.1943357,-0.88687927,-0.29095149,0.14751628,2.3640568,-0.48374134,-0.21811593,0.19314586,2.4786985,1.8114557,4.9234719,3.0162826,2.2876587,2.2872264,-2.1321657,0,4.1205664,4.7779989,-0.010347626,8.9806423,14,1.0592836,0.0062010284,10.083333,4.8888888,2.7777777,7.550344,3.5537989,1.9723505,2.2360337,2,1,1,0,2.5109999,-2.54492,4.8739901,0,1,6,1,1,3,0,0,0,0.55689532,-0.55689532,0.32544097,0.58470827,31.616989,15.808495,8.458519,44.116947,0,0,0,63.233978,0,0,13.566921,0,0,2.503756,0.98603636,0.44228765,0.013963624,0.013963624,0.55771238,0,176.80185,79.304657,2.503756,2.503756,100.00095,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,0,1,0,0,0.33333334,2.1292701,36.385113,0,0,0,3.185575,54.252274,0,70.572739,0,42.58765,4.8559799,0,36.385113,0,13.672431,0,89.441139,0,67.484665,29.459999,0.65002245,4.5849624,2.5908866,6.849225,179.3056,203.01665,2.503756,0,0,0,163.23492,0,16.070677,164.20399,204,15,54 O(C)c1c(O)ccc(/C=C/C)c1,Phenol 2-methoxy-4-(1-propenyl)-,DSSTox2DMolFile,3.75,97-54-1,27.205517,1,1,0,0,2,0,6,0,24,1,3,12,10,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.3652642,-2.2859139,-0.65718132,0.6542176,2.2365639,-2.2439983,-0.55583543,0.75106996,2.4453003,-1.9873908,-0.4671776,0.83683497,2.5519726,15.034484,2,0.16666667,6,24,1,12,1,2,0.16666667,17,0,8.9746914,7.2422132,6.3867512,7.2675848,5.7743869,3.7733719,2.9373927,4.0816817,0,0,0.74923903,7,0,-0.78248423,-0.41086367,0.05420512,2.1584537,-0.8868506,-0.2708542,0.1464987,2.3529778,-0.48342592,-0.20507267,0.18847273,2.4559779,1.7917511,4.8636208,2.9194069,2.4283671,2.4194012,-2.2380643,0,4.3282123,4.8058796,-0.041313328,8.3655863,14,1.1877916,0.025152775,10.083333,4.8888888,2.7777777,7.550344,3.5537989,1.9723505,2.2360337,2,1,1,0,2.5309999,-2.5004001,4.8842583,0,1,7,1,1,2,0,0,0,0.54378378,-0.54378378,0.33328822,0.59878802,79.042473,0,8.458519,44.116947,0,0,0,31.616989,0,0,13.566921,0,0,2.503756,0.98603636,0.26595747,0.013963624,0.013963624,0.73404253,0,176.80185,47.687668,2.503756,2.503756,131.61794,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,0,1,0,0,0.083333336,2.4339001,36.385113,0,0,0,3.185575,35.383869,0,70.572739,17.643185,43.81287,4.9366798,0,36.385113,0,13.672431,0,70.572739,17.643185,68.709885,29.459999,0.65002245,4.5849624,2.5908866,6.849225,179.3056,203.01665,2.503756,0,0,0,163.23492,0,16.070677,164.20399,204,15,54 O=C(OCC)C(C)C,Propanoic acid 2-methyl- ethyl ester,NIST2DMolFile,1.729,97-62-1,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,3.2111959,-2.5091164,-0.14539585,0.04593185,2.5324697,-2.506525,-0.018434245,0.123,2.5655384,-2.2856154,0.066843994,0.1057,2.7566848,15.992484,2,0.2857143,0,19,1,7,2,3,0.42857143,18,0,6.5689139,5.6009536,4.7844572,4.8618073,3.6807392,2.8474059,2.1504824,2.1951406,0,0,0.76013976,5,0,-0.76463526,-0.30017951,-0.11406815,2.1040161,-0.85594559,-0.19135569,-0.037,2.1271136,-0.52260113,-0.10548808,-0.054299999,2.3099539,2.4177172,3.8012314,3.8012314,0.94683135,0.94683135,-0.98250794,0,0.95508069,3.214747,0,14,14,1,0,8,3.9375,3.6734693,7.054143,3.4012969,3.1163878,2.9991543,2,0,1,0,1.3710001,-0.73681998,3.2772396,0,1,0,1,0,2,0,0,0,0.56562322,-0.56562322,0.47973427,0.53280526,88.225349,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.375,1.2055,0,7.7454643,34.862103,20.926258,4.4107962,0,0,0,0,99.978043,3.1471,34.862103,0,4.4107962,0,0,0,28.671722,99.978043,26.299999,0.75787848,3.8073549,2.1893919,5.6363759,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,116.16,70,7,30 O=C(OCC)C(=C)C,2-Propenoic acid 2-methyl- ethyl ester,DSSTox2DMolFile,2.0699999,97-63-2,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,3.2420993,-2.3808906,-0.11453374,0.054717392,2.3750019,-2.3960922,0.018876215,0.123,2.3881843,-2.1512821,0.083986737,0.13669112,2.6110229,13.80607,2,0.2857143,0,17,2,7,2,3,0.42857143,15,0,6.5689139,5.23071,4.4142137,4.8618073,3.6807392,2.5075836,1.8106601,2.1951406,0,0,0.76013976,5,0,-0.761648,-0.30445004,-0.10528261,1.9481463,-0.84407294,-0.18949738,-0.037,1.9802258,-0.51394784,-0.079883687,-0.044539478,2.1823988,2.4536071,3.7714629,3.7714629,1.138997,1.138997,-1.1442447,0,1.8564864,3.1659486,0,14,14,1,0,8,3.9375,3.6734693,6.2972159,2.9778559,2.6815426,2.3440254,2,0,1,0,1.1059999,-0.8391,3.2324102,0,1,0,1,0,2,0,0,0,0.55779302,-0.55779302,0.52300787,0.53475028,90.433891,0,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.5,1.1256,0,7.7454643,34.862103,20.926258,0,3.185575,0,0,0,98.752823,3.1447001,34.862103,0,0,3.185575,0,0,28.671722,98.752823,26.299999,0.75787848,3.8073549,2.1893919,5.6363759,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,114.144,70,7,30 O=C(OCC(C)C)C(C)C,Propanoic acid 2-methyl- 2-methylpropyl ester,DSSTox2DMolFile,2.4089999,97-85-8,26.352688,1,1,0,0,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,3.3206997,-2.603965,-0.14441396,0.045795046,2.5844979,-2.5855758,-0.018112766,0.123,2.6258397,-2.369596,0.066850796,0.1057,2.8170907,20.365313,3,0.33333334,0,25,1,9,3,4,0.44444445,24,0,8.1462641,7.1783037,6.3618073,6.4391575,4.536581,3.703248,3.0063245,3.0509827,0,0,0.73631227,6,0,-0.78319085,-0.27832842,-0.11420495,2.2796218,-0.85797387,-0.18552284,-0.037,2.3160229,-0.53213936,-0.10488118,-0.054299999,2.4869852,2.4213181,3.8853076,3.8853076,1.472509,1.472509,-1.4621583,0,0.95506835,4.1235166,0,14,14,1,0,10,4.7603307,5.5308642,9.0641108,4.263,4.9042344,3.8640306,2,0,1,0,2.3429999,-1.14036,4.1742463,0,1,0,1,0,3,0,0,0,0.56562543,-0.56562543,0.47973236,0.53280711,119.84234,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,3,0,0,0,0,0.5,1.8415999,0,7.7454643,34.862103,20.926258,8.8215923,0,0,0,0,133.30406,4.0634999,34.862103,0,8.8215923,0,0,0,28.671722,133.30406,26.299999,0.68007702,4.1699252,2.5111432,6.2897353,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,136,9,40 O=C(OCC(C)C)C(=C)C,2-Propenoic acid 2-methyl- 2-methylpropyl ester,DSSTox2DMolFile,2.72,97-86-9,25.019102,1,1,0,0,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,3.3345702,-2.5929844,-0.11397039,0.054895606,2.5621724,-2.5629492,0.01899836,0.123,2.6169069,-2.3585427,0.083990104,0.13668178,2.7965391,18.178898,3,0.33333334,0,23,2,9,3,4,0.44444445,21,0,8.1462641,6.8080606,5.9915638,6.4391575,4.536581,3.3634257,2.6665022,3.0509827,0,0,0.73631227,6,0,-0.78250915,-0.29378837,-0.10510439,2.18893,-0.84823167,-0.18658108,-0.037,2.2359838,-0.53013164,-0.079576723,-0.044541657,2.4095578,2.457283,3.8560674,3.8560674,1.6645045,1.6645045,-1.6238499,0,1.8564754,4.0747185,0,14,14,1,0,10,4.7603307,5.5308642,8.3017921,3.861028,4.4009528,3.2053452,2,0,1,0,2.0780001,-1.24264,4.1310444,0,1,0,1,0,3,0,0,0,0.55779529,-0.55779529,0.52300578,0.53475213,122.05088,0,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,3,0,0,0,0,0.60000002,1.7617,0,7.7454643,34.862103,20.926258,4.4107962,3.185575,0,0,0,132.07884,4.0611,34.862103,0,4.4107962,3.185575,0,0,28.671722,132.07884,26.299999,0.68007702,4.1699252,2.5111432,6.2897353,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,142.198,136,9,40 O=CC(CC)CC,Butyraldehyde 2-ethyl-,DougDB3DMolFile,2.9460001,97-96-1,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,3.0202088,-2.6202228,-0.1540637,0.02692101,2.5981145,-2.5350695,-0.06100776,0.123,2.6973398,-2.3801198,0.036130697,0.1057,2.8420339,14.076484,3,0.5,0,18,1,6,4,3,0.5,17,0,5.6986704,4.9771624,4.5689139,4.6986704,3.3460653,2.7997458,2.5640435,2.6389585,0,0,0.6976012,4,0,-0.78079808,-0.21603443,-0.13307899,2.180486,-0.82893914,-0.17989564,-0.037,2.2684906,-0.52729785,-0.099390142,-0.054299999,2.3964951,1.6233202,2.4061055,2.4061055,1.7562693,1.7562693,-1.2772726,0,0.6898253,2.9990339,0,14,14,1,0,7,4.1666665,2.6666667,6.0467501,3.4975834,2.1675832,3.0212874,1,0,1,0,1.9,-1.06443,3.1340001,0,1,0,1,0,3,0,0,0,0.28830999,-0.28830999,0.7177828,1,90.433891,2.2085397,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.72225773,0.10577026,0.10577026,0.27774227,0.89422977,0.17197201,92.642426,13.566921,13.566921,35.625397,114.7009,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,2,1,0,0,0,1,1.6215,0,0,44.007435,0,4.4107962,0,0,0,37.736813,66.652031,3.0136001,23.862217,0,4.4107962,0,0,37.736813,0,86.797249,17.07,0.80309099,3.5849626,1.9502121,5.2406015,128.26782,126.23975,13.566921,0,0,0,92.642426,22.058474,13.566921,100.161,48,6,24 O=Cc1sccc1,2-Thiophenecarboxaldehyde,NIST2DMolFile,2.95,98-03-3,15.169172,1,1,0,0,1,0,5,0,11,0,1,7,5,18.444107,1.6767371,0,0,5,0,0,4,0,0,1,0,1,2.2245159,-1.9412043,-0.52785748,0.67566049,2.0882893,-1.8880861,-0.37708247,0.81352448,2.2680094,-1.6106036,-0.33554402,0.91185904,2.4578547,7.6108279,1,0.14285715,5,11,1,7,0,1,0.14285715,5,0,5.112884,4.4423943,2.809401,3.4057775,3.4318516,2.7991984,1.2440169,1.8164966,0,0,0.88549799,4,0,-0.76326931,-0.38546395,0.11666945,1.7509112,-0.77168232,-0.21653166,0.26682654,1.9355829,-0.39974272,-0.16578765,0.3390418,2.1061757,1.7257379,1.5834979,1.5834979,1.8466599,1.8466599,-1.9406073,0,3.3195293,3.0394726,0,14,14,1,0,5.1428571,2.34375,1.1851852,4.398221,1.943838,0.94963986,1.221347,1,0,1,0,1.363,-1.19766,3.1763806,0,1,5,1,1,1,0,0,0,0.39276057,-0.39276057,0.56525844,0.72355032,0,0,0,19.760618,22.058474,0,0,35.80159,17.784555,0,0,0,13.566921,0,0.673078,0.61624056,0.12449896,0.326922,0.38375941,0.20242302,73.346764,67.153069,13.566921,35.625397,41.819092,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,108.97216,0,0,0,108.97216,0,2,1,1,0,0,0.14285715,1.5606,0,0,20.14522,0,25.220617,0,0,51.102379,0,31.277687,2.97065,23.862217,0,0,1.3584013,0,51.102379,0,51.422909,17.07,0.86312056,3.8073549,1.8374848,5.2397637,108.97216,122.10078,13.566921,0,0,0,73.346764,22.058474,13.566921,112.152,43,4,30 Oc1ccc(C(C)(C)C)cc1,Phenol 4-(1 1-dimethylethyl)-,DSSTox2DMolFile,3.9100001,98-54-4,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.4274511,-2.6309648,-0.40101704,0.43417245,2.5766876,-2.5351186,-0.33395192,0.50110185,2.6804564,-2.3690305,-0.23136774,0.60708785,2.844537,15.304898,0,0,6,25,0,11,2,1,0.090909094,19,0,8.4831276,7.2566147,6.809401,7.4831276,4.9990187,3.7949741,3.5713673,4.4216685,0,0,0.70759177,6,0,-0.79256314,-0.35499716,-0.072929956,2.3717692,-0.76183146,-0.26386139,0.00028513858,2.5125237,-0.5214991,-0.16894272,0.097023971,2.6349571,0.8684175,3.4622858,1.6671951,3.380959,3.3807154,-2.5802133,0,3.2519982,4.6511092,-0.0027045065,9.5667362,14,1.018868,0.0016145156,9.090909,3.1640625,2.5,7.1800485,2.4335182,1.8774369,1.5884343,1,1,1,0,3.0969999,-3.04251,4.6684632,0,1,6,1,1,1,0,0,0,0.21696216,-0.21696216,0.60318702,0.87551969,119.84234,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.26974532,0,0,0.73025465,0,175.69331,47.392448,0,0,128.30086,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,3,0,1,0,0,1,2.6896999,25.385227,0,0,0,3.185575,0,0,70.572739,0,105.22147,4.6806798,0,25.385227,0,8.4290028,0,70.572739,0,99.978043,20.23,0.68403846,4.4594316,2.3829169,6.5980496,175.69331,192.35526,0,0,0,0,162.12639,0,13.566921,150.22099,152,13,54 C(C)(C)c1ccccc1,Benzene (1-methylethyl)-,DSSTox2DMolFile,3.6900001,98-82-8,23.841516,1,1,0,0,0,0,6,0,21,0,0,9,9,20.689791,0.98522812,0,0,9,0,0,12,0,0,0,0,0,2.2770474,-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(C)c1ccccc1,Ethanone 1-phenyl-,DSSTox2DMolFile,2.54,98-86-2,20.216345,1,1,0,0,1,0,6,0,17,0,1,9,7,21.486868,1.2639334,0,0,8,0,0,8,0,0,1,0,0,2.2906082,-2.2300248,-0.601749,0.65066278,2.2646141,-2.1924057,-0.49336636,0.75031418,2.3265405,-1.9522798,-0.45775002,0.79941022,2.5530393,9.7036562,1,0.11111111,6,17,1,9,1,1,0.11111111,10,0,6.6902347,5.2949996,4.8867512,5.6902347,4.3045306,2.8648078,2.6606836,3.7271802,0,0,0.72174352,5,0,-0.74829733,-0.3738502,0.072316848,2.0170665,-0.778036,-0.2492559,0.1553164,2.1304867,-0.46800235,-0.20418558,0.18075162,2.3116808,1.6835345,2.9770703,2.9770703,1.9787281,1.9787281,-1.9676123,0,3.9672287,3.6685419,0,14,14,1,0,7.1111112,3.2396693,2,4.6822257,2.0043066,1.163252,1.0427351,1,0,1,0,1.7589999,-1.69715,3.771338,0,1,6,1,1,1,0,0,0,0.29132611,-0.29132611,0.59551221,1,81.251015,29.408449,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.89775085,0.10224917,0.10224917,0.10224917,0.89775085,0,119.11798,13.566921,13.566921,13.566921,119.11798,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,1,1,0,0,0.66666669,1.8892,0,5.6876111,0,0,27.047791,0,0,88.215919,0,33.326015,3.64465,23.862217,0,0,3.185575,0,88.215919,5.6876111,33.326015,17.07,0.7642045,4.1699252,2.1498685,6.0047355,132.68491,155.30031,13.566921,0,0,0,110.65946,8.458519,13.566921,120.15099,88,9,40 ClC(Cl)c1ccccc1,Toluene alpha alpha-dichloro- (8CI),DSSTox2DMolFile,3.1099999,98-87-3,20.680758,0,0,1,1,0,0,6,0,15,0,0,9,8,21.442099,1.4294733,0,0,7,2,0,6,0,0,0,0,0,2.2770474,-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-])c1ccccc1,Benzene nitro-,DSSTox2DMolFile,3.1400001,98-95-3,16.597965,1,1,0,0,0,0,6,0,14,0,0,9,7,24.183554,1.7273967,0,0,6,0,0,5,0,1,2,0,0,2.2906082,-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 O=C(C)c1cc(N)ccc1,Ethanone 1-(3-aminophenyl)-,DSSTox2DMolFile,2.1800001,99-03-6,21.983137,1,1,0,0,1,0,6,0,19,1,2,10,7,28.181297,1.4832262,0,0,8,0,0,9,0,1,1,0,0,2.3725212,-2.2625751,-0.57868236,0.62700325,2.2748432,-2.3363204,-0.47184092,0.71335042,2.3512316,-1.961839,-0.43415844,0.77603501,2.5754817,10.136863,1,0.1,6,19,1,10,1,1,0.1,12,0,7.5604777,5.7949996,4.809401,5.5604777,4.6983771,3.0641665,2.5713673,3.5436769,0,0,0.76349443,5,0,-0.81258494,-0.36429068,0.069527186,2.0815589,-1.3343011,-0.2419468,0.15284684,2.1984947,-0.46791813,-0.19947913,0.17606658,2.3840339,2.6624906,5.0722861,2.3295324,1.3184706,1.3184706,-1.6511377,0,4.2113686,4.0332537,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.2554688,2.0894046,1.336655,1.09808,2,2,1,0,1.124,-1.41803,4.0589261,1,1,6,1,1,1,0,0,0,0.39172259,-0.39172259,0.44296953,0.74370408,65.44252,36.108002,0,8.458519,0,0,0,0,0,17.742489,0,0,13.566921,0,0.90399754,0.22155218,0.096002474,0.096002474,0.77844781,0,127.75153,31.30941,13.566921,13.566921,110.00904,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.31845,0,0,0,141.31845,0,3,1,1,0,0,1,1.4714,32.897186,5.6876111,0,0,27.047791,0,0,70.572739,0,36.082764,4.0858898,23.862217,0,0,3.185575,2.7567475,103.46992,5.6876111,33.326015,43.09,0.72192812,4.321928,2.2245147,6.3255587,141.31845,165.15379,13.566921,0,0,17.742489,101.55052,8.458519,31.30941,135.166,117,11,46 O=C(O)c1cc(O)ccc1,3-hydroxybenzoic acid,DSSTox2DMolFile,2.1900001,99-06-9,18.726757,1,1,0,0,3,0,6,0,16,3,6,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.3725212,-2.1706212,-0.63017851,0.6902262,2.1850998,-2.1028779,-0.55156702,0.75999343,2.3307672,-1.8625317,-0.46554083,0.82842892,2.4875474,7.517242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.6983771,2.7227049,2.0713673,2.9663265,0,0,0.8750453,5,0,-0.76410663,-0.49608746,0.1732516,1.9832846,-0.85417759,-0.40398043,0.19417298,2.1149628,-0.4296048,-0.24104726,0.27034467,2.269201,3.1215293,6.6013584,1.8601425,0.6070686,0.87450022,-1.2297851,0,4.4001555,3.6324797,-0.99912733,4.6395445,14,1.0527486,3.2449009,8.1000004,3.4082839,2.2857144,5.5951948,2.2441437,1.4463648,1.2556422,3,2,1,0,1.312,-0.99233001,3.5707798,0,1,6,1,1,1,0,0,0,0.59084922,-0.59084922,0.54888982,0.43430743,63.233978,2.2085397,8.458519,0,0,0,14.708499,0,0,13.566921,13.566921,0,13.566921,0,0.78133667,0.31475267,0.10491756,0.21866332,0.6852473,0.11374577,101.03488,40.700764,13.566921,28.275419,88.609535,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.3103,0,0,0,129.3103,0,3,0,1,0,0,0,1.0904,25.385227,7.7454643,0,25.385227,27.047791,0,0,70.572739,0,5.2434282,3.5066099,23.862217,25.385227,25.385227,8.4290028,0,70.572739,7.7454643,0,57.529999,0.72192812,4.321928,2.2245147,6.3255587,129.3103,150.9339,0,0,0,0,73.901039,14.708499,40.700764,138.12199,117,11,46 O=[N+]([O-])c1cc(C)ccc1,Benzene 1-methyl-3-nitro-,DSSTox2DMolFile,3.4200001,99-08-1,19.691551,1,1,0,0,0,0,6,0,17,0,0,10,8,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3725212,-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 O=[N+]([O-])c1cc(N)ccc1,Benzenamine 3-nitro-,DSSTox2DMolFile,3.03,99-09-2,18.364758,1,1,0,0,0,0,6,0,16,1,1,10,7,28.98045,1.8112781,0,0,6,0,0,6,0,2,2,0,0,2.3725212,-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 Brc1c(O)c(Br)cc([N+](=O)[O-])c1,Phenol 2 6-dibromo-4-nitro-,NIST2DMolFile,4.3600001,99-28-5,22.16638,1,1,0,0,1,0,6,0,15,1,2,12,9,31.583809,2.1055872,0,2,6,0,0,3,0,1,3,0,0,2.5739267,-2.1095157,-0.72138923,0.74864894,2.228833,-1.9820237,-0.43177164,1.0576276,2.4337709,-1.8452779,-0.34839222,1.1624068,2.5072393,7.1156211,1,0.083333336,6,15,1,12,1,1,0.083333336,8,0,9.3009653,8.7935467,3.1547005,3.7236147,5.5197444,4.4310236,1.6547005,2.2996597,0,0,1.4062825,6,0,-0.7508136,-0.44009182,0.11198993,2.0009205,-0.80903828,-0.1744943,0.42068329,2.219276,-0.49116206,-0.12065488,0.56103909,2.3028719,4.2153873,3.8457766,1.717563,3.077944,3.207283,-3.4885108,0,4.6643043,4.7454782,-0.95058531,5.7158651,14,1.2174861,1.7929699,10.083333,3.8062284,2.25,11.30263,4.3130713,2.5713489,4.0624208,4,1,1,0,3.1989999,-3.9939401,4.8323889,1,1,6,1,1,1,0,0,0,0.79876316,-0.79876316,0.36200657,0.32337159,0,40.149441,8.458519,0,0,6.6995511,0,87.249695,0,0,13.566921,0,33.931049,0,0.7862168,0.70899236,0.17853262,0.21378317,0.29100764,0.035250559,149.42458,134.74767,33.931049,40.6306,55.30751,6.6995511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,190.05518,0,0,0,190.05518,0,4,1,1,0,0,0,2.8254001,25.385227,7.0856161,0,50.935009,0,6.110209,0,35.286369,0,99.908363,5.01612,7.0856161,25.385227,57.045216,5.2434282,2.7567475,35.286369,0,91.908188,66.050003,0.65002245,4.5849624,2.3822954,6.878418,190.05518,208.97507,0,0,0,0,142.55721,33.931049,13.566921,296.90201,188,17,58 O=[N+]([O-])c1cc(C)c(C)cc1,o-Xylene 4-nitro- (8CI),DSSTox2DMolFile,3.5899999,99-51-4,22.785137,1,1,0,0,0,0,6,0,20,0,0,11,9,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.4406667,-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=[N+]([O-])c1cc(C)c(N)cc1,Benzenamine 2-methyl-4-nitro-,DSSTox2DMolFile,3.49,99-52-5,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4406667,-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,-0.12764175,0.1767,2.4055991,3.8764086,5.2018991,2.1907222,1.3101524,1.3101524,-1.833329,0,4.5085559,4.1307993,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-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 O=[N+]([O-])c1cc(N)c(N)cc1,1 2-Benzenediamine 4-nitro-,DSSTox2DMolFile,3.52,99-56-9,20.131552,1,1,0,0,0,0,6,0,18,2,2,11,7,33.142502,1.8412502,0,0,6,0,0,7,0,3,2,0,0,2.4406667,-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 O=[N+]([O-])c1cc(C=O)ccc1,Benzaldehyde 3-nitro-,DougDB3DMolFile,3.1099999,99-61-6,19.159966,1,1,0,0,1,0,6,0,16,0,1,11,7,27.983988,1.7489992,0,0,7,0,0,5,0,1,3,0,0,2.3757949,-2.1291871,-0.57563227,0.64758551,2.2296598,-2.0686951,-0.47815275,0.74175584,2.3234987,-1.8682568,-0.44451159,0.78809631,2.4892666,7.6800351,2,0.18181819,6,16,2,11,0,2,0.18181819,8,0,8.2675848,5.5587096,3.8867514,4.6902347,5.236382,2.9344997,2.1100423,3.0412414,0,0,0.89277524,6,0,-0.71706945,-0.41832939,0.074446775,2.0349057,-0.80962533,-0.24289913,0.15286137,2.1295252,-0.491164,-0.19899826,0.1774289,2.2918062,4.4914002,3.8013663,3.8013663,1.8418425,1.8418425,-2.2122862,0,5.1519265,3.8955209,0,14,14,1,0,9.090909,4.1326532,2.5,5.8284721,2.5151832,1.451106,1.3326977,4,0,1,0,1.8049999,-2.1812201,3.8513179,1,1,6,1,1,2,0,0,0,0.79973716,-0.79973716,0.36029103,0.35404372,33.825527,35.645023,0,0,22.058474,6.6995511,0,0,0,0,0,0,47.497971,0,0.47671857,0.32593903,0.32593903,0.5232814,0.674061,0.1973424,69.470551,47.497971,47.497971,76.255997,98.228577,28.758026,0.5,1,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0.81818181,1.4073,0,7.0856161,20.14522,50.935009,27.047791,0,0,70.572739,0,2.7567475,3.8483901,30.947832,0,50.935009,3.185575,2.7567475,70.572739,0,20.14522,62.889999,0.68403846,4.4594316,2.4086046,6.6027679,145.72655,163.62573,13.566921,0,0,0,76.170105,55.989521,13.566921,151.121,156,13,50 O=[N+]([O-])c1cc([N+](=O)[O-])ccc1,Benzene 1 3-dinitro-,DSSTox2DMolFile,3.76,99-65-0,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.4419808,-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 O=C(O)C(CCC)CCC,Pentanoic acid 2-propyl-,DSSTox2DMolFile,3.026,99-66-1,26.352688,1,0,0,1,2,0,0,0,26,2,4,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,3.5176966,-2.6699152,-0.29877418,0.26536578,2.6587908,-2.5845566,-0.2239092,0.28048098,2.7599857,-2.4344256,-0.1427827,0.37699866,2.8937316,18.449312,5,0.55555558,0,25,1,9,6,5,0.55555558,24,0,7.9831276,6.7612391,5.9057775,5.9831276,4.7187438,3.9471161,3.5193853,3.5640435,0,0,0.75178772,6,0,-0.78930658,-0.29541945,-0.026490383,2.3851759,-0.883573,-0.20061734,0.0041088089,2.4731865,-0.52870208,-0.15833962,0.070194982,2.5936394,2.2816176,4.8647237,2.0609472,2.1407564,2.2693892,-1.6718642,0,0.95450115,4.1234403,-0.98987389,5.0098619,14,1.0582114,2.7379696,10,5.7600002,4.48,9.0641108,5.1582298,3.97243,4.675477,2,1,1,0,2.5339999,-2.0581601,4.1926217,0,1,0,1,0,5,0,0,0,0.41094089,-0.41094089,0.73237526,0.63661534,122.05088,2.2085397,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.82977051,0.16335674,0.081678368,0.17022951,0.83664328,0.088551134,137.82634,27.133842,13.566921,28.275419,138.96791,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,166.10176,0,0,0,166.10176,0,3,0,0,0,0,0,2.2874,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,75.473625,66.652031,4.0941801,23.862217,0,29.796022,0,0,75.473625,7.7454643,66.652031,37.299999,0.68007702,4.1699252,2.4028089,6.3180299,166.10176,170.37521,0,0,0,0,124.25941,14.708499,27.133842,144.21399,131,10,38 O=C(OC)c1ccc(C)cc1,Benzoic acid 4-methyl- methyl ester,DSSTox2DMolFile,3.23,99-75-2,24.111931,1,1,0,0,1,0,6,0,21,0,1,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.3070953,-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 O=C(OC)c1ccc(O)cc1,Benzoic acid 4-hydroxy- methyl ester,DSSTox2DMolFile,3.0799999,99-76-3,21.820345,1,1,0,0,2,0,6,0,19,1,3,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.3070953,-2.2176795,-0.64125735,0.70453554,2.230947,-2.2526352,-0.53807992,0.80591482,2.3358626,-1.9514842,-0.49986199,0.85431087,2.5151107,11.619656,1,0.090909094,6,19,1,11,1,2,0.18181819,12,0,8.2675848,6.0731111,4.809401,5.5604777,5.236382,3.1114707,2.0713673,2.9663265,0,0,0.83265799,7,0,-0.76571923,-0.41835931,0.083391421,2.0417736,-0.83107531,-0.26386139,0.16445385,2.1569533,-0.48252708,-0.21605732,0.19305076,2.3218639,3.241101,5.7672958,3.808516,1.3730272,1.3393626,-1.6191843,0,4.4143076,4.0887656,-0.13719271,7.7985826,14,1.4915779,0.087972403,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,3,1,1,0,1.539,-1.40466,4.0819883,0,1,6,1,1,1,0,0,0,0.74442536,-0.74442536,0.39737532,0.39669555,63.233978,2.2085397,8.458519,35.658428,0,14.708499,0,0,0,0,13.566921,0,16.070677,0,0.80001259,0.19257002,0.10441907,0.19998741,0.80742997,0.095568337,123.12639,29.637598,16.070677,30.779177,124.26797,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,4,0,1,0,0,0.81818181,1.1788,25.385227,7.7454643,10.999887,0,27.047791,35.383869,0,70.572739,0,5.2434282,3.9446299,34.862103,25.385227,0,8.4290028,0,70.572739,7.7454643,35.383869,46.529999,0.68403846,4.4594316,2.5117786,6.5841622,153.90556,173.04224,13.566921,0,0,0,109.55946,17.212255,27.133842,152.149,160,13,50 O=[N+]([O-])c1ccc(C(=O)OCC)cc1,Benzoic acid 4-nitro- ethyl ester,DougDB3DMolFile,3.71,99-77-4,26.149137,1,1,0,0,1,0,6,0,23,0,1,14,9,38.983276,1.694925,0,0,9,0,0,9,0,1,4,0,0,2.3006375,-2.3704045,-0.5068565,0.49674347,2.3667705,-2.3866603,-0.34755325,0.6082496,2.3789225,-2.1445317,-0.31478497,0.6817739,2.5994551,13.968863,3,0.21428572,6,23,2,14,2,4,0.2857143,15,0,10.552042,7.5967145,5.5165076,6.2675848,6.6470656,4.0641527,2.7784741,3.6734333,0,0,0.88057244,9,0,-0.76103824,-0.40565228,0.024538202,2.1643844,-0.83166617,-0.23840921,0.11728988,2.2307322,-0.51360333,-0.1851833,0.18760051,2.4097281,5.2750859,5.0125685,5.0125685,2.1340821,2.1340821,-2.6465449,0,5.4022646,5.018002,0,14,14,1,0,12.071428,5.7777777,3.5918367,8.6067991,4.00069,2.4316342,2.4595096,5,0,1,0,2.1229999,-2.8840499,4.9540586,1,1,6,1,1,3,0,0,0,1.0738009,-1.0738009,0.27541742,0.27755967,61.02544,37.853561,0,22.058474,0,21.408051,0,0,0,0,0,0,50.001724,0,0.62874556,0.2599555,0.2599555,0.37125447,0.74004447,0.11129896,120.93748,50.001724,50.001724,71.409775,142.34552,21.408051,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,192.34724,0,0,0,192.34724,0,5,0,1,0,0,0.21428572,1.7715,0,14.83108,10.999887,71.861267,27.047791,0,0,70.572739,0,36.082764,4.9052901,41.94772,0,50.935009,3.185575,2.7567475,70.572739,28.671722,33.326015,72.120003,0.59167278,4.8073549,2.912534,7.2751865,192.34724,211.34206,13.566921,0,0,0,127.63702,51.143303,13.566921,195.174,331,18,64 Nc1ccc(C(C)C)cc1,Cumidine (8CI),NIST2DMolFile,3.22,99-88-7,25.608309,1,1,0,0,0,0,6,0,23,1,1,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.3010066,-2.5379381,-0.4231832,0.50840437,2.4820304,-2.3885119,-0.31771994,0.62300068,2.64289,-2.275775,-0.30115134,0.6399101,2.7526734,13.551691,1,0.1,6,23,0,10,2,1,0.1,17,0,7.5604777,6.4641018,5.8867512,6.5604777,4.6983771,3.5534179,3.2647429,4.121027,0,0,0.69142407,6,0,-0.81358725,-0.3170996,0.042114444,2.2519565,-1.3342779,-0.20103185,0.12770256,2.412019,-0.51800859,-0.16528155,0.12918419,2.533355,0.99335724,3.570076,0.96588182,2.7196584,2.7196584,-2.2355745,0,3.3093927,4.3562641,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.8646264,2.367486,1.5341843,1.388442,1,2,1,0,2.3770001,-2.6101201,4.3725786,1,1,6,1,1,1,0,0,0,0.12923855,-0.12923855,0.54174149,0.7768451,92.642426,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.34171373,0,0,0.65828627,0,150.91,51.56802,0,0,99.34198,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,3,0,1,0,0,1,2.3922,32.897186,0,0,0,3.185575,0,4.4107962,70.572739,0,69.408775,4.4943399,0,0,0,7.5963712,2.7567475,103.46992,0,66.652031,26.02,0.72192812,4.321928,2.3442218,6.3056221,150.91,176.60074,0,0,0,17.742489,133.16751,0,17.742489,135.20999,120,11,46 O=C(O)c1ccc(O)cc1,Benzoic acid 4-hydroxy-,DSSTox2DMolFile,1.98,99-96-7,18.726757,1,1,0,0,3,0,6,0,16,3,6,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.3101141,-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 O=[N+]([O-])c1ccc(O)cc1,Phenol 4-nitro-,DSSTox2DMolFile,4.4200001,100-02-7,17.399965,1,1,0,0,1,0,6,0,15,1,2,10,7,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.3101141,-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 O=C(C)c1ccc(OC)cc1,Ethanone 1-(4-methoxyphenyl)-,DougDB3DMolFile,2.8699999,100-06-1,24.111931,1,1,0,0,2,0,6,0,21,0,2,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.2813592,-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=Cc1ccc(N(C)C)cc1,Benzaldehyde 4-(dimethylamino)-,DSSTox2DMolFile,3.23,100-10-7,25.076723,1,1,0,0,1,0,6,0,22,0,1,11,8,31.524424,1.4329283,0,0,9,0,0,11,0,1,1,0,0,2.2785854,-2.4717565,-0.49047828,0.42364487,2.3471375,-2.5374353,-0.45104313,0.53364229,2.3958175,-2.1459332,-0.24524806,0.65910763,2.6746974,14.963277,2,0.18181819,6,22,1,11,2,2,0.18181819,15,0,8.2675848,6.7422132,5.8867512,6.6902347,5.236382,3.4637785,2.1100423,3.0412414,0,0,0.73156649,7,0,-0.84293014,-0.38339901,-0.08305759,2.1713917,-0.98071736,-0.26386139,0.080196604,2.2794359,-0.47989655,-0.15089101,0.12818417,2.4750862,2.6807051,3.8851154,3.8851154,1.9214044,1.9214044,-2.0733135,0,4.2356596,4.490901,0,14,14,1,0,9.090909,4.1326532,2.5,6.1692924,2.6813617,1.557312,1.5038276,2,0,1,0,1.748,-1.3184,4.5602221,0,1,6,1,1,2,0,0,0,0.53251225,-0.53251225,0.43971235,0.53171486,72.142067,67.79892,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.79708308,0.077275164,0.077275164,0.20291695,0.92272484,0.12564179,139.94099,13.566921,13.566921,35.625397,161.99947,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,175.56639,0,0,0,175.56639,0,4,1,1,0,0,0.81818181,1.5651,3.1243138,0,20.14522,0,27.047791,65.794373,0,70.572739,0,2.7567475,4.6156502,23.862217,0,3.1243138,3.185575,2.7567475,70.572739,0,85.939598,20.309999,0.68403846,4.4594316,2.5410447,6.5738969,175.56639,188.77983,13.566921,0,0,0,139.94099,22.058474,13.566921,149.19299,162,13,50 BrCc1ccc([N+](=O)[O-])cc1,Benzene 1-(bromomethyl)-4-nitro-,NIST2DMolFile,5.3099999,100-11-8,22.074759,1,1,0,0,0,0,6,0,17,0,0,11,9,32.325607,1.9015064,0,1,7,0,0,6,0,1,2,0,0,2.2813592,-2.2462792,-0.50794035,0.49566066,2.2744412,-2.077472,-0.34755325,0.74247676,2.4724228,-1.9534886,-0.29800799,0.7856949,2.5776343,9.1052418,2,0.18181819,6,17,1,11,2,2,0.18181819,10,0,8.2675848,7.2441792,4.0165076,4.6902347,5.236382,4.1524057,2.1749206,3.0412414,0,0,1.1140809,7,0,-0.7374537,-0.4015207,0.021872425,2.0701277,-0.80913043,-0.21807425,0.2628569,2.2350526,-0.49134031,-0.16213821,0.31194833,2.3504009,3.2355781,3.029916,3.029916,2.8665776,2.8665776,-2.9408715,0,4.2505221,4.3642154,0,14,14,1,0,9.090909,4.1326532,2.5,8.219573,3.6954846,2.2136123,2.7613912,3,0,1,0,2.773,-3.2421999,4.5062432,1,1,6,1,1,2,0,0,0,0.60255837,-0.60255837,0.4779869,0.42866823,31.616989,51.497185,0,0,0,6.6995511,0,2.2085397,43.624847,0,0,0,33.931049,0,0.76040196,0.47036976,0.2000909,0.23959807,0.52963024,0.039507158,128.94757,79.764435,33.931049,40.6306,89.813728,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.57817,0,0,0,169.57817,0,4,1,1,0,0,1,2.7560999,0,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,67.448776,4.5932398,7.0856161,0,50.935009,3.185575,2.7567475,89.310669,0,45.954094,45.82,0.68403846,4.4594316,2.5410447,6.5738969,169.57817,188.48361,0,0,0,0,135.64711,33.931049,0,216.034,162,13,50 O=[N+]([O-])c1ccc(CC)cc1,Benzene 1-ethyl-4-nitro-,NIST2DMolFile,3.4300001,100-12-9,22.785137,1,1,0,0,0,0,6,0,20,0,0,11,9,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2813592,-2.4161994,-0.50803185,0.49556935,2.3755627,-2.3122013,-0.34755325,0.60825872,2.487963,-2.1592262,-0.29800799,0.6817739,2.6418564,11.094863,2,0.18181819,6,20,1,11,2,2,0.18181819,13,0,8.2675848,6.2802181,5.0165076,5.6902347,5.236382,3.4707825,2.8820274,3.7483482,0,0,0.81162292,7,0,-0.77382189,-0.40157184,0.021813303,2.1639655,-0.80915856,-0.21807425,0.11732045,2.2854688,-0.51324451,-0.16213821,0.18760051,2.4172337,2.9083657,2.8158274,2.8158274,2.8188331,2.8188331,-2.6342885,0,4.2505283,4.2186089,0,14,14,1,0,9.090909,4.1326532,2.5,6.4386897,2.8132565,1.641912,1.6466987,3,0,1,0,2.6140001,-3.1642499,4.2393422,1,1,6,1,1,2,0,0,0,0.5383817,-0.5383817,0.53496313,0.47976676,76.833931,35.645023,0,0,0,6.6995511,0,2.2085397,0,0,0,0,33.931049,0,0.73840398,0.23268111,0.21846165,0.26159605,0.7673189,0.043134388,114.6875,36.139587,33.931049,40.6306,119.1785,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,155.3181,0,0,0,155.3181,0,4,1,1,0,0,0,2.1571701,0,7.0856161,0,50.935009,3.185575,18.868406,0,70.572739,0,36.082764,4.2474399,7.0856161,0,50.935009,3.185575,2.7567475,89.441139,0,33.326015,45.82,0.68403846,4.4594316,2.5410447,6.5738969,155.3181,175.07268,0,0,0,0,121.38705,33.931049,0,151.16499,162,13,50 ClCc1ccc([N+](=O)[O-])cc1,Benzene 1-(chloromethyl)-4-nitro-,DSSTox2DMolFile,4.1799998,100-14-1,21.204758,1,1,0,0,0,0,6,0,17,0,0,11,9,32.325607,1.9015064,0,0,7,1,0,6,0,1,2,0,0,2.2813592,-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 O=[N+]([O-])c1ccc(OC)cc1,Benzene 1-methoxy-4-nitro-,DougDB3DMolFile,3.54,100-17-4,20.493551,1,1,0,0,1,0,6,0,18,0,1,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.2813592,-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,-0.0092206076,2.0538325,-0.88673675,-0.28487962,0.1292941,2.1936965,-0.49198055,-0.20053397,0.18215024,2.3031223,3.8219709,3.8806179,3.8806179,1.7444583,1.7444583,-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 O=[N+]([O-])c1ccc([N+](=O)[O-])cc1,Benzene 1 4-dinitro-,DSSTox2DMolFile,4.3000002,100-25-4,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.3313606,-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,-0.21605732,0.19305076,2.2779021,5.7406435,3.6964016,3.6964016,1.8786066,1.8786066,-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 OCCN(CC)CC,Ethanol 2-(diethylamino)-,DSSTox2DMolFile,1.505,100-37-8,22.463896,1,0,0,1,2,0,0,0,23,1,3,8,6,29.928791,1.3012518,0,0,6,0,0,15,0,1,1,0,0,3.0743735,-2.6690955,-0.054256566,0.052946482,2.5645335,-2.7479348,0.0047098664,0.123,2.518096,-2.3925419,0.1057,0.12657802,2.8310611,18.378105,4,0.5714286,0,22,0,7,5,4,0.5714286,22,0,6.4057775,5.7228541,4.8284273,4.8284273,3.8460653,3.1791246,1.9142135,1.9142135,0,0,0.72293156,5,0,-0.85603607,-0.24431413,-0.10705352,2.2475908,-0.95986998,-0.20539732,-0.037,2.2284865,-0.52202857,-0.073208675,-0.054299999,2.4709456,3.4872818,3.0227196,1.8660363,-1.7718865,0.54585421,-0.56476742,0,0,3.4081724,0.99619097,14,4.5824714,1.0253351,3.3208652,8,5.1428571,3.6734693,8,5.1428571,3.6734693,5.1428571,2,1,1,0,0.155,0.059689999,3.5036902,0,1,0,1,0,4,0,0,0,0.4893541,-0.4893541,0.40735719,0.55274647,58.816898,40.59901,20.299505,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.91266352,0.087336488,0.087336488,0.087336488,0.91266352,0,141.7739,13.566921,13.566921,13.566921,141.7739,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.34082,0,0,0,155.34082,0,3,0,0,0,0,1,0.32049999,25.385227,3.1243138,0,76.244995,0,0,0,0,0,66.652031,3.48738,0,28.509541,0,0,0,0,76.244995,66.652031,23.469999,0.75787848,3.8073549,2.2157803,5.6351542,155.34082,141.19179,0,0,0,0,141.7739,0,13.566921,117.192,72,7,28 BrCc1ccccc1,Benzene (bromomethyl)-,DSSTox2DMolFile,3.638,100-39-0,20.037552,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,1,7,0,0,7,0,0,0,0,0,2.1889248,-2.2630901,-0.56283939,0.62080234,2.2287548,-2.0614555,-0.45767301,0.73183495,2.4599934,-1.9421756,-0.42724153,0.77616876,2.5681419,8.9424486,1,0.125,6,15,0,8,2,1,0.125,9,0,5.8199911,6.0578194,4.0938582,4.8199911,3.9318516,3.6529672,2.2642369,3.2247448,0,0,1.014541,5,0,-0.75638062,-0.35703582,0.065719485,1.9555924,-0.55897194,-0.23526701,0.22987418,2.1632395,-0.43448764,-0.1920432,0.25925443,2.2830095,0.33794001,1.7286803,1.7286803,2.8902228,2.8902228,-2.5100939,0,3.0649536,3.6827338,0,14,14,1,0,6.125,3.1111112,1.8,6.1235204,3.1102397,1.7994354,2.380702,0,0,1,0,2.8380001,-2.4519701,3.9384162,1,1,6,1,1,1,0,0,0,0.09378887,-0.09378887,1,0.80620521,0,15.852162,0,0,0,0,0,81.251015,43.624847,0,0,0,0,0,1,0.88735604,0,0,0.11264396,0,140.72803,124.87586,0,0,15.852162,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.72803,0,0,0,140.72803,0,3,1,1,0,0,1,2.8478999,0,0,0,0,3.185575,0,0,88.215919,0,64.692032,3.9277999,0,0,0,3.185575,0,106.95386,0,45.954094,0,0.8112781,4,2.0596514,5.6422834,140.72803,161.63072,0,0,0,0,140.72803,0,0,171.037,64,7,34 C(=C)c1ccccc1,Benzene ethenyl-,DSSTox2DMolFile,2.98,100-42-5,19.414345,1,1,0,0,0,0,6,0,16,0,0,8,8,16,1,0,0,8,0,0,8,0,0,0,0,0,2.199559,-2.1959975,-0.64858115,0.69801801,2.1236959,-2.0002017,-0.53807992,0.80591482,2.3199019,-1.8503281,-0.49986199,0.85431087,2.4764919,8.745656,1,0.125,6,16,1,8,0,1,0.125,9,0,5.8199911,4.6712084,4.6712084,5.8199911,3.9318516,2.6076071,2.6076071,3.9318516,0,0,0.6482805,5,0,-0.75875127,-0.38896421,0.079684861,1.9475937,-0.55613577,-0.26386139,0.16445385,2.1311169,-0.40214309,-0.21605732,0.19305076,2.2713077,0,1.6705112,1.6705112,2.4925187,2.4925187,-2.8791149,0,3.9608603,3.4875898,0,14,14,1,0,6.125,3.1111112,1.8,3.8629739,1.8101918,0.97422338,0.87409049,0,0,1,0,3.0818,-2.48157,3.6039026,0,1,6,1,1,1,0,0,0,0,0,0,0,126.46796,0,0,0,0,0,0,126.46796,0,0,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,0,2.3296001,0,0,0,0,3.185575,0,0,88.215919,17.643185,32.100792,3.6533,0,0,0,3.185575,0,88.215919,17.643185,32.100792,0,0.8112781,4,2.0596514,5.6422834,126.46796,148.21979,0,0,0,0,126.46796,0,0,104.152,64,7,34 NCc1ccccc1,Benzenemethanamine,DSSTox2DMolFile,2.76,100-46-9,19.421137,1,1,0,0,1,0,6,0,17,1,2,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-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 N#Cc1ccncc1,4-Pyridinecarbonitrile,NIST2DMolFile,2.1800001,100-48-1,15.427172,1,1,0,0,2,0,6,0,12,0,2,8,5,17.509775,1.4591479,0,0,6,0,0,4,0,2,0,0,0,2.2032294,-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,-0.21677758,0.27599892,2.0816507,3.7810144,2.3980668,2.3980668,1.2426808,1.2435255,-1.6831194,0,4.33324,3.1228499,0.0019740742,14,9.7037783,1.0143682,0.0011780366,6.125,3.1111112,1.8,3.4012969,1.5544815,0.81733,0.66090661,2,0,1,0,0.33399999,-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=Cc1ccccc1,Benzaldehyde,DSSTox2DMolFile,2.8,100-52-7,17.122759,1,1,0,0,1,0,6,0,14,0,1,8,6,18.14171,1.2958364,0,0,7,0,0,6,0,0,1,0,0,2.199559,-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 N#Cc1cnccc1,3-Pyridinecarbonitrile,DSSTox2DMolFile,2.26,100-54-9,15.427172,1,1,0,0,2,0,6,0,12,0,2,8,5,17.509775,1.4591479,0,0,6,0,0,4,0,2,0,0,0,2.2032294,-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,-1.6922209,0,4.3322029,3.1227107,0.00031775588,14,10.497768,1.0028812,0.00018946495,6.125,3.1111112,1.8,3.4012969,1.5544815,0.81733,0.66090661,2,0,1,0,0.333,-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 N(C)c1ccccc1,Benzenamine N-methyl-,DSSTox2DMolFile,3.0599999,100-61-8,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-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 S(C)c1ccccc1,Sulfide methyl phenyl (6CI 8CI),NIST2DMolFile,3.1800001,100-68-5,20.554344,1,1,0,0,0,0,6,0,16,0,0,8,8,20.348516,1.2717823,0,0,7,0,0,8,0,0,0,0,1,2.1889248,-2.2370853,-0.62787825,0.63902158,2.1788235,-2.09304,-0.45404682,0.80591482,2.390516,-1.8930823,-0.42045289,0.85431087,2.5566676,11.025656,1,0.125,6,16,0,8,2,1,0.125,10,0,5.8199911,5.6114964,4.3867512,5.112884,3.9318516,3.7478008,1.9106836,2.8164966,0,0,0.76372081,5,0,-0.75082737,-0.38725978,0.060953602,1.9323533,-0.75264847,-0.22510876,0.16445385,2.1382248,-0.44418755,-0.18439832,0.19305076,2.270067,0.62236649,1.4770415,1.4770415,2.3760056,2.3760056,-2.3232915,0,3.3188889,3.7680607,0,14,14,1,0,6.125,3.1111112,1.8,5.4472318,2.7144153,1.5443084,1.8482562,0,0,1,0,2.4979999,-2.40628,3.908227,0,1,6,1,1,1,0,0,0,0.11273491,-0.11273491,0.65780061,1,83.227074,31.384512,0,0,0,0,0,0,0,19.760618,0,0,0,0,1,0.14705881,0,0,0.85294116,0,134.37221,19.760618,0,0,114.61159,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.37221,0,0,0,134.37221,0,3,0,1,0,0,1,2.4085,0,0,0,0,0,33.241909,0,88.215919,0,32.21954,3.8224001,0,0,1.5507339,0,0,88.215919,0,63.910713,0,0.8112781,4,2.0596514,5.6422834,134.37221,152.07521,0,0,0,0,134.37221,0,0,124.207,64,7,34 N#Cc1ncccc1,Picolinonitrile (8CI),DSSTox2DMolFile,2.1700001,100-70-9,15.427172,1,1,0,0,2,0,6,0,12,0,2,8,5,17.509775,1.4591479,0,0,6,0,0,4,0,2,0,0,0,2.2032294,-2.0716598,-0.60230207,0.66073883,2.0624316,-1.9707052,-0.52082789,0.73998821,2.1773365,-1.7692569,-0.44514814,0.81702268,2.3624179,6.352828,0,0,6,12,0,8,0,1,0.125,5,1,5.8199911,4.2038283,3.309401,4.112884,3.9318516,2.2440877,1.5386752,2.3164966,0,0,0.75010639,5,0,-0.73040527,-0.40402207,0.10578287,1.7867502,-0.73005033,-0.31694126,0.17972185,1.8841158,-0.40313107,-0.19688497,0.24984375,2.0746846,3.626287,2.208221,2.208221,1.3522408,1.3522415,-1.7631867,0,4.3346715,3.1230421,1.7933739e-006,14,12.746328,1.0000255,1.0691473e-006,6.125,3.1111112,1.8,3.4012969,1.5544815,0.81733,0.66090661,2,0,1,0,0.29499999,-0.63059002,3.1759603,0,1,6,1,1,1,0,0,0,0.42278299,-0.42278299,0.35279325,0.55235004,47.425484,20.299505,26.999058,0,0,0,0,0,0,0,17.742489,5.6825762,0,0,0.95190334,0.19826697,0.048096646,0.048096646,0.80173302,0,112.46654,23.425066,5.6825762,5.6825762,94.724045,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.14912,0,0,0,118.14912,0,3,0,1,0,0,0.625,0.95328403,0,16.78553,0,47.661102,2.7567475,0,0,70.143913,0,0,2.8952,0,47.844887,0,19.358494,0,70.143913,0,0,36.68,0.8112781,4,2.0596514,5.6422834,118.14912,133.42107,23.425066,0,0,0,74.424538,20.299505,23.425066,104.112,64,7,34 C(C)c1ncccc1,Pyridine 2-ethyl-,DSSTox2DMolFile,2.1300001,100-71-0,19.421137,1,1,0,0,1,0,6,0,17,0,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-2.394371,-0.48519057,0.52402365,2.3646941,-2.31445,-0.40907499,0.60100865,2.4526045,-2.1508598,-0.33585885,0.67613935,2.615983,11.158863,1,0.125,6,17,0,8,2,1,0.125,11,0,5.8199911,4.9637213,4.5165076,5.112884,3.9318516,2.831141,2.3493352,3.0236034,0,0,0.69027025,5,0,-0.76279461,-0.336252,0.023218453,2.0162013,-0.73733592,-0.24312989,0.09221708,2.1215594,-0.51294929,-0.17283294,0.13923821,2.28491,2.1218445,2.1712055,2.1712055,1.4468964,1.5227244,-1.6211139,0,3.0630124,3.4144111,0.16250357,14,7.7121201,1.5586158,0.10572282,6.125,3.1111112,1.8,4.2847099,2.0472128,1.1215943,1.096464,1,0,1,0,1.7498,-0.6419,3.5174661,0,1,6,1,1,1,0,0,0,0.2481503,-0.2481503,0.3967196,1,92.642426,26.999058,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95465696,0.045343056,0.045343056,0.045343056,0.95465696,0,119.64149,5.6825762,5.6825762,5.6825762,119.64149,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.32406,0,0,0,125.32406,0,3,0,1,0,0,0.625,1.64397,0,16.78553,0,0,2.7567475,18.868406,0,70.143913,0,33.326015,3.3615,0,16.78553,0,2.7567475,0,89.012314,0,33.326015,12.89,0.8112781,4,2.0596514,5.6422834,125.32406,142.09508,5.6825762,0,0,0,119.64149,0,5.6825762,107.156,64,7,34 OCC1OC(C)(C)OC1,1 3-Dioxolane-4-methanol 2 2-dimethyl-,DSSTox2DMolFile,1.21,100-79-8,20.967516,1,1,0,0,3,0,0,0,21,1,4,9,5,28.954453,1.3787835,0,0,6,0,0,12,0,0,3,0,0,2.3771982,-2.5075676,-0.28959164,0.27614081,2.695112,-2.6196988,-0.17316221,0.2734831,2.6199355,-2.2951763,-0.066199802,0.34436747,2.9035277,16.950483,1,0.11111111,0,21,0,9,2,1,0.11111111,21,0,6.9057775,5.7552738,4.4915638,4.4915638,4.1389585,3.0653501,1.8164966,1.8164966,1,1,0.86024642,5,0,-0.79403973,-0.34197828,-0.049578484,2.30759,-0.92758352,-0.28682268,-0.024840359,2.2711489,-0.5302555,-0.14925359,0.029558562,2.5005147,3.981554,5.0935516,3.7947545,-0.39737254,-0.39737254,-0.10509425,0,0,3.2666054,0,14,14,1,0,7.1111112,2.3195267,1.704142,7.1111112,2.3195267,1.704142,1.8327124,3,1,1,0,0.68400002,-0.53250003,3.2616806,0,1,5,1,1,2,0,0,0,0.88076699,-0.88076699,0.24306624,0.37653148,0,58.816898,0,31.625538,22.058474,0,0,0,0,0,0,13.566921,0,5.0075121,0.69000345,0.14170806,0.14170806,0.30999658,0.85829192,0.16828851,90.442436,18.574432,18.574432,40.632908,112.50091,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.07535,0,0,0,131.07535,0,3,1,1,0,0,1,0.1302,25.385227,0,28.468426,41.852516,0,0,0,0,0,66.652031,3.1989801,21.999775,25.385227,0,6.4686494,0,0,41.852516,66.652031,38.689999,0.7642045,4.1699252,2.0967295,6.006351,131.07535,139.56815,5.0075121,0,0,0,111.39236,1.1085443,18.574432,132.159,85,8,44 O=Cc1cc(O)ccc1,Benzaldehyde 3-hydroxy-,NIST3DMolFile,3.0799999,100-83-4,17.924759,1,1,0,0,2,0,6,0,15,1,3,9,6,21.442099,1.4294733,0,0,7,0,0,6,0,0,2,0,0,2.2936482,-2.1691301,-0.73080796,0.75893366,2.1598096,-2.0460892,-0.646752,0.79933804,2.3302422,-1.8517381,-0.57163775,0.91064817,2.4783978,7.517242,1,0.11111111,6,15,1,9,0,1,0.11111111,8,0,6.6902347,4.7422132,3.8867514,4.6902347,4.3256984,2.5693514,2.1100423,3.0412414,0,0,0.806898,5,0,-0.76420236,-0.43394375,0.14578605,1.9486666,-0.77428156,-0.2984319,0.16275427,2.1013958,-0.42925838,-0.23222013,0.2509453,2.2465732,2.478929,4.4917064,2.6148937,1.3282386,1.3265288,-1.4506547,0,4.1542258,3.4193616,-0.0076674437,9.1120062,14,1.0460114,0.0045886738,7.1111112,3.2396693,2,4.6822257,2.0043066,1.163252,1.0427351,2,1,1,0,1.562,-1.02904,3.4602418,0,1,6,1,1,1,0,0,0,0.47309685,-0.47309685,0.49507299,0.59849012,65.44252,0,8.458519,0,22.058474,0,0,0,0,0,13.566921,0,13.566921,0,0.71058232,0.22043304,0.11021652,0.28941771,0.77956694,0.17920119,87.467957,27.133842,13.566921,35.625397,95.959511,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,1,1,0,0,0,1.2047,25.385227,0,20.14522,0,27.047791,0,0,70.572739,0,5.2434282,3.3494301,23.862217,25.385227,0,8.4290028,0,70.572739,0,20.14522,37.299999,0.7642045,4.1699252,2.1498685,6.0047355,123.09335,143.85336,13.566921,0,0,0,73.901039,22.058474,27.133842,122.12299,88,9,40 OC(Cc1ccccc1)(C)C,Phenethyl alcohol alpha alpha-dimethyl-,DougDB3DMolFile,2.5899999,100-86-7,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.269289,-2.6162701,-0.51784956,0.58149058,2.5948296,-2.6326745,-0.41828674,0.6784032,2.6030297,-2.3761692,-0.39078149,0.71510744,2.8337924,15.304898,2,0.18181819,6,25,0,11,3,2,0.18181819,19,0,8.3199911,7.0410719,6.5938582,7.3199911,5.0782981,3.8413973,3.6177905,4.5782981,0,0,0.70759177,6,0,-0.80266613,-0.33904436,0.05878935,2.3376145,-0.88517702,-0.26386139,0.13765536,2.4177136,-0.52796561,-0.18012321,0.15764977,2.5889311,1.348951,3.3728321,2.3065426,2.2327435,2.2327435,-2.0348139,0,3.0649536,4.6259952,0,14,14,1,0,9.090909,3.5999999,3.7869823,7.1800485,2.7688029,2.8439281,1.8072853,1,1,1,0,2.3410001,-1.8717901,4.6884241,0,1,6,1,1,2,0,0,0,0.25408581,-0.25408581,0.51482278,0.88681,58.816898,15.808495,0,0,0,0,0,81.251015,0,0,0,13.566921,0,0,0.91993243,0.55958492,0.080067605,0.080067605,0.44041505,0,155.8764,94.817932,13.566921,13.566921,74.625397,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.44333,0,0,0,169.44333,0,3,0,1,0,0,1,1.99997,25.385227,0,0,0,3.185575,18.868406,0,88.215919,0,66.652031,4.6443801,0,25.385227,0,3.185575,0,107.08433,0,66.652031,20.23,0.68403846,4.4594316,2.4575036,6.5885177,169.44333,192.35526,0,0,0,0,155.8764,0,13.566921,150.22099,160,10,52 C(c1ncccc1)c1ccccc1,Pyridine 2-(phenylmethyl)-,NIST2DMolFile,3.3800001,101-82-6,29.554724,1,1,0,0,1,0,12,0,24,0,1,13,12,28.965803,1.2069085,0,0,12,0,0,11,0,1,0,0,0,1.7073818,-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 N=C(NC(=N)N)Nc1ccccc1,Imidodicarbonimidic diamide N-phenyl-,NIST2DMolFile,2.6099999,102-02-3,26.914722,0,0,1,3,2,0,6,0,24,5,7,13,6,36.375713,1.5156547,0,0,8,0,0,11,0,5,0,0,0,2.1623528,-2.3372288,-0.77966255,0.79366738,2.2193425,-2.6554878,-0.6600737,0.86207026,2.3290596,-1.9515162,-0.60473919,0.9498539,2.5956876,12.685277,1,0.07692308,6,24,2,13,0,4,0.30769232,16,0,9.681798,6.9641018,4.3867512,5.2675848,6.1815405,3.6993587,1.9106836,2.8164966,0,0,0.82001334,8,0,-0.82967675,-0.45700437,0.14021201,2.1014745,-1.3710016,-0.31323019,0.20476218,2.1898904,-0.4298386,-0.24518229,0.25602344,2.4254019,5.4009895,9.1808538,1.0573723,-2.0719311,0.36638039,-1.3138915,0,5.7236352,5.2141027,1.0050944,14,3.2885773,1.1516296,13.482783,11.076923,5.671875,4.6875,6.7193871,3.2775395,2.5974841,1.6940813,5,6,1,1,1.452,-2.1642301,4.9296288,0,1,6,1,1,4,1,0,0,0.6903705,-0.6903705,0.42169324,0.30231237,79.042473,6.6995511,0,0,0,31.363148,0,0,0,53.22747,5.6825762,5.6825762,0,0,0.79611349,0.3554948,0.031274877,0.20388648,0.6445052,0.17261161,144.65207,64.592621,5.6825762,37.045723,117.10517,31.363148,0.5,1,0,0,0,0,1,0,0,0,1,0,181.6978,0,0,0,181.6978,0,4,0,1,0,0,0.84615386,0.51634002,50.90794,21.808937,0,0,0,0,0,151.55986,0,2.7567475,5.2841201,0,0,81.354683,0,53.664684,88.215919,3.7981856,0,97.779999,0.6193822,4.7004399,2.8319414,7.0627422,181.6978,202.58572,0,0,0,29.107641,85.742027,31.363148,64.592621,177.211,276,13,58 OCCN(CCO)CCO,Ethanol 2 2' 2''-nitrilotris-,DSSTox2DMolFile,1.251,102-71-6,24.067896,0,0,1,2,4,0,0,0,25,3,7,10,6,37.228382,1.4891354,0,0,6,0,0,15,0,1,3,0,0,3.2950821,-2.6644523,-0.71243757,0.76894522,2.5885866,-2.7964797,-0.82795662,0.58252585,2.4570432,-2.3996332,-0.59645456,0.85582459,2.8413413,18.378105,6,0.66666669,0,24,0,9,6,6,0.66666669,24,0,7.8199911,6.0314951,4.2426405,4.2426405,4.846065,3.3973665,1.5,1.5,0,0,0.86300319,6,0,-0.8437984,-0.41955104,0.20715921,2.2997561,-0.96824735,-0.54266286,-0.0014731194,2.2050788,-0.52067935,-0.28077897,0.25105235,2.5143125,6.0393066,6.8074541,3.3088026,-1.6624602,-0.73450106,0.37343818,0,0,3.7683666,0.88303846,14,6.1220632,1.4345152,1.2793161,10,7.1111112,5.5308642,10,7.1111112,5.5308642,7.1111112,4,3,1,0,-1.915,1.11919,3.8303118,0,1,0,1,0,6,0,0,0,0.92261958,-0.92261958,0.21606252,0.28833503,0,0,60.898518,66.175423,0,0,0,0,0,0,0,40.700764,0,0,0.7574082,0.24259177,0.24259177,0.24259177,0.7574082,0,127.07394,40.700764,40.700764,40.700764,127.07394,0,0.5,1,0,0,0,0,1,0,0,0,1,0,167.7747,0,0,0,167.7747,0,3,0,0,0,0,1,-1.7347,76.155678,3.1243138,0,118.09751,0,0,0,0,0,0,3.7697401,0,79.279991,0,0,0,0,118.09751,0,63.93,0.68007702,4.1699252,2.5055873,6.3043132,167.7747,155.35284,0,0,0,0,127.07394,0,40.700764,149.19,138,9,36 OC(CCc1ccccc1)(C)C,1-Propanol 1 1-dimethyl-3-phenyl- (8CI),DSSTox2DMolFile,2.9300001,103-05-9,30.830688,1,1,0,0,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,2.1485789,-2.6571946,-0.51635003,0.58004409,2.6298902,-2.6414857,-0.41636947,0.6775052,2.6670139,-2.4171982,-0.38993376,0.71268392,2.8686085,17.491312,3,0.25,6,28,0,12,4,3,0.25,22,0,9.0270977,7.7481785,7.3009648,8.0270977,5.5782981,4.3413973,4.1177902,5.0782981,0,0,0.70238084,7,0,-0.80508387,-0.33794242,0.058724526,2.4022005,-0.87479627,-0.26386139,0.13825561,2.4914732,-0.53014868,-0.18025295,0.15751098,2.6463377,1.3560984,3.5054429,2.4611869,2.4690707,2.4690707,-2.3454492,0,3.0649536,5.0803804,0,14,14,1,0,10.083333,4.296875,4.5918369,8.1382713,3.3936946,3.5651481,2.3015673,1,1,1,0,2.783,-2.07356,5.1511154,0,1,6,1,1,3,0,0,0,0.25696403,-0.25696403,0.49470428,0.87818539,90.433891,0,0,0,0,0,0,81.251015,0,0,0,13.566921,0,0,0.92676497,0.51183265,0.07323502,0.07323502,0.48816735,0,171.68491,94.817932,13.566921,13.566921,90.433891,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,185.25182,0,0,0,185.25182,0,4,0,1,0,0,1,2.39007,25.385227,0,0,0,3.185575,18.868406,0,88.215919,18.868406,66.652031,5.1060801,0,25.385227,0,3.185575,0,125.95274,0,66.652031,20.23,0.65002245,4.5849624,2.6806214,6.8246231,185.25182,210.88274,0,0,0,0,171.68491,0,13.566921,164.248,217,11,56 O=C(OCC)/C=C/c1ccccc1,2-Propenoic acid 3-phenyl- ethyl ester,DSSTox2DMolFile,3.99,103-36-6,28.965515,1,1,0,0,1,0,6,0,25,0,1,13,10,33.023106,1.3209243,0,0,11,0,0,12,0,0,2,0,0,2.0492108,-2.3694828,-0.61366433,0.61969286,2.359077,-2.3860207,-0.53765839,0.67646897,2.3709533,-2.1435454,-0.43993917,0.78678465,2.590827,15.992484,3,0.23076923,6,25,2,13,2,4,0.30769232,17,0,9.5186615,7.5650554,6.7485585,7.8115549,6.3256984,4.2253976,3.5284741,4.8400998,0,0,0.74079597,9,0,-0.7626307,-0.38895953,0.078747697,2.1152945,-0.84410083,-0.26536214,0.13802232,2.234427,-0.51348227,-0.2033059,0.19305076,2.4105008,2.4504342,4.4571691,4.4571691,2.6899612,2.6899612,-2.7963824,0,5.1451268,5.2001224,0,14,14,1,0,11.076923,6.4533334,4.6875,7.8401842,4.4210858,3.1228638,2.6663175,2,0,1,0,2.832,-2.5996399,5.3127575,0,1,7,1,1,3,0,0,0,0.55720162,-0.55720162,0.53106105,0.53489107,126.46796,15.808495,0,22.058474,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.84225035,0.082365535,0.082365535,0.15774962,0.91763449,0.075384088,164.33493,16.070677,16.070677,30.779177,179.04343,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,5,0,1,0,0,0.69230771,2.2629001,0,7.7454643,34.862103,20.926258,3.185575,0,0,105.85911,17.643185,33.326015,5.2108998,34.862103,0,0,3.185575,0,105.85911,46.314907,33.326015,26.299999,0.6193822,4.7004399,2.9414527,7.0460582,195.11411,221.54413,13.566921,0,0,0,164.33493,17.212255,13.566921,176.215,290,13,56 O=C(OC/C=C/c1ccccc1)C,2-Propen-1-ol 3-phenyl- acetate,DougDB3DMolFile,3.5899999,103-54-8,28.965515,1,1,0,0,1,0,6,0,25,0,1,13,10,33.023106,1.3209243,0,0,11,0,0,12,0,0,2,0,0,1.9376934,-2.3094301,-0.64857954,0.69801939,2.3160391,-2.3400686,-0.53807992,0.72009099,2.3555191,-2.0490913,-0.49694264,0.85431087,2.5766313,15.992484,3,0.23076923,6,25,2,13,2,4,0.30769232,17,0,9.5186615,7.5650554,6.7485585,7.8115549,6.2876935,4.1378636,3.4409404,4.8020949,0,0,0.74079597,9,0,-0.75661904,-0.38896206,0.079685494,2.1280236,-0.84491163,-0.26386139,0.13914503,2.2554333,-0.47493321,-0.20443505,0.19305076,2.4241011,2.3742418,4.780036,4.780036,2.5100899,2.5100899,-2.6464546,0,4.9157677,5.1693263,0,14,14,1,0,11.076923,6.4533334,5.3333335,7.8401842,4.4210858,3.5531249,2.6663175,2,0,1,0,2.6170001,-2.2797899,5.3087306,0,1,7,1,1,3,0,0,0,0.56299436,-0.56299436,0.48437968,0.52654892,15.808495,0,29.408449,22.058474,0,14.708499,0,97.059509,0,0,0,0,16.070677,0,0.84225035,0.57981551,0.082365535,0.15774962,0.42018449,0.075384088,164.33493,113.13019,16.070677,30.779177,81.983917,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,5,0,1,0,0,0,2.2629001,0,7.7454643,34.862103,20.926258,3.185575,0,0,105.85911,17.643185,33.326015,5.2108998,34.862103,0,0,3.185575,0,105.85911,46.314907,33.326015,26.299999,0.6193822,4.7004399,3.0139847,7.0271273,195.11411,221.54413,13.566921,0,0,0,164.33493,17.212255,13.566921,176.215,304,12,56 BrCCc1ccccc1,Benzene (2-bromoethyl)-,DSSTox2DMolFile,3.4200001,103-63-9,23.131138,1,1,0,0,0,0,6,0,18,0,0,9,9,22.529325,1.2516291,0,1,8,0,0,9,0,0,0,0,0,2.1212187,-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 N(CC)c1ccccc1,Benzenamine N-ethyl-,DSSTox2DMolFile,3.0699999,103-69-5,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.1212187,-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 S=C=Nc1ccccc1,Isothiocyanic acid phenyl ester,DSSTox2DMolFile,4.4099998,103-72-0,19.653965,1,1,0,0,2,0,6,0,14,0,2,9,6,22.041843,1.5744175,0,0,7,0,0,5,0,1,0,0,1,2.1386766,-2.1418006,-0.60884672,0.67034525,2.0960879,-1.9291258,-0.5009526,0.80590308,2.3230722,-1.8123213,-0.45951065,0.86286271,2.4302595,7.9260349,1,0.11111111,6,14,2,9,0,1,0.11111111,6,0,6.5270977,5.5587096,3.8867514,4.8199911,4.4318519,2.9702697,1.9106836,2.8164966,0,0,0.80067545,6,0,-0.74504966,-0.37574741,0.074892394,1.8686383,-0.63090646,-0.24793416,0.20035368,2.0813928,-0.4002158,-0.20012818,0.28693217,2.1981335,3.1216226,1.5902703,1.5902703,2.3745055,2.3753023,-2.660965,0,4.6304941,3.9364407,0.0019049817,14,9.7192812,1.0139308,0.001136766,7.1111112,3.9200001,2.3801653,5.2061558,2.7422142,1.5922035,1.5862662,1,0,1,0,3.187,-2.56847,4.1540985,0,1,7,1,1,1,0,0,0,0.29340965,-0.29340965,0.54926622,0.73502845,79.042473,6.6995511,0,31.384512,0,0,0,0,22.275568,0,0,5.6825762,0,0,0.96083272,0.19270225,0.039167307,0.039167307,0.80729777,0,139.4021,27.958143,5.6825762,5.6825762,117.12653,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.08469,0,0,0,145.08469,0,3,1,1,0,0,1,2.4209001,0,13.945737,0,0,0,16.78553,0,88.215919,0,47.948776,4.1128998,0,16.78553,0,0,2.7567475,88.215919,13.945737,45.192028,44.450001,0.7642045,4.1699252,2.3334491,5.9761019,145.08469,162.55026,37.067089,0,0,0,85.742027,22.275568,37.067089,135.19,94,8,38 N(Cc1ccccc1)(C)C,Benzenemethanamine N N-dimethyl-,DSSTox2DMolFile,3.1199999,103-83-3,25.608309,1,1,0,0,1,0,6,0,23,0,1,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.1635454,-2.5566404,-0.38741919,0.40380493,2.4297469,-2.5672636,-0.30859691,0.49575964,2.4923933,-2.2622674,-0.2255237,0.54365212,2.7189229,16.19169,2,0.2,6,23,0,10,3,2,0.2,17,0,7.3973413,6.5410719,6.0938582,6.8199911,4.7876935,3.4748919,2.2642369,3.2247448,0,0,0.6720224,6,0,-0.85819143,-0.34998783,0.0017507147,2.2065063,-0.92415732,-0.24905284,0.079932086,2.3178155,-0.5121181,-0.15092649,0.09875562,2.4835517,2.1601057,2.1284566,2.1284566,-0.3936404,2.0028405,-1.9832035,0,3.0649536,4.3234434,0.99701667,14,4.4760032,1.0205343,3.466522,8.1000004,4,3.1111112,6.2298064,2.9756629,2.2516572,1.8537804,1,0,1,0,1.955,-1.25633,4.4239697,0,1,6,1,1,2,0,0,0,0.27907375,-0.27907375,0.35551557,0.95502186,0,88.098427,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.47978318,0,0,0.52021682,0,169.34944,81.251015,0,0,88.098427,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.34944,0,0,0,169.34944,0,3,0,1,0,0,1,2.0146,0,3.1243138,0,0,3.185575,65.794373,0,88.215919,0,18.439579,4.4038,0,3.1243138,0,3.185575,0,106.6555,0,65.794373,3.24,0.72192812,4.321928,2.4245358,6.2958374,169.34944,181.69931,0,0,0,0,169.34944,0,0,135.20999,126,9,44 O=C(Nc1ccc(O)cc1)C,Acetamide N-(4-hydroxyphenyl)-,DSSTox2DMolFile,2.1800001,103-90-2,22.785137,1,1,0,0,2,0,6,0,20,2,4,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2054572,-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,-0.001280073,9.8922091,14,1.0098538,0.00076362322,9.090909,4.1326532,3.2653062,6.1692924,2.6813617,2.0340402,1.5038276,3,2,1,0,0.889,-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 Oc1ccc(CCCCCCCCC)cc1,Phenol 4-nonyl-,DSSTox2DMolFile,5.4699998,104-40-5,43.205032,0,0,1,2,1,0,6,0,40,1,2,16,15,44.234665,1.1058667,0,0,15,0,0,24,0,0,1,0,0,1.8430493,-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,-0.0026758004,9.5713825,14,1.018695,0.0015973558,14.0625,9.0740738,7.0581717,12.021921,7.6703911,5.9159827,5.7633023,1,1,1,0,5.4650002,-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 O=C1OC(CCCC)CC1,2(3H)-Furanone dihydro-5-butyl-,DougDB3DMolFile,2.6199999,104-50-7,25.019102,1,1,0,0,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,2.0708063,-2.6447146,-0.33641025,0.22562742,2.6993163,-2.5594528,-0.2498613,0.27602595,2.7609742,-2.4090545,-0.12308881,0.31365371,2.9297173,18.178898,3,0.30000001,0,24,1,10,4,3,0.30000001,23,0,7.3973413,6.4293809,5.612884,5.6902347,4.8256984,4.0211072,3.3771567,3.4318516,1,1,0.77178043,7,0,-0.79313868,-0.35412219,-0.054383934,2.3816547,-0.85465121,-0.26073024,0.0063640629,2.4520109,-0.53068388,-0.16515523,0.027436705,2.5902078,2.3872178,3.5702851,3.5702851,1.5398976,1.5398976,-1.5400304,0,0.95506233,3.9536858,0,14,14,1,0,8.1000004,4,2.6508875,7.3419299,3.5821042,2.3505504,2.6299558,2,0,1,0,2.197,-1.79066,4.0263348,0,1,5,1,1,3,0,0,0,0.56811726,-0.56811726,0.47853813,0.53488111,92.642426,15.808495,8.458519,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.79159415,0.1088146,0.1088146,0.20840588,0.8911854,0.099591285,116.90944,16.070677,16.070677,30.779177,131.61794,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,4,1,1,0,0,0,1.8822,0,7.7454643,41.330753,0,0,0,0,0,94.342026,33.326015,3.8638999,34.862103,0,0,6.4686494,0,94.342026,7.7454643,33.326015,26.299999,0.72192812,4.321928,2.5560057,6.2696357,147.68861,165.9617,13.566921,0,0,0,116.90944,17.212255,13.566921,142.198,132,8,44 C(CC)Cc1ccccc1,Benzene butyl-,DSSTox2DMolFile,4.25,104-51-8,26.935102,0,0,1,1,0,0,6,0,24,0,0,10,10,23.51685,0.97986877,0,0,10,0,0,14,0,0,0,0,0,2.0467131,-2.5883265,-0.56058043,0.61898202,2.5256002,-2.4510534,-0.45678076,0.72022301,2.6689913,-2.335499,-0.42651519,0.75961596,2.7834122,15.304898,3,0.30000001,6,24,0,10,4,3,0.30000001,18,0,7.2342043,6.5080719,6.5080719,7.2342043,4.9318519,3.9713438,3.9713438,4.9318519,0,0,0.6482805,7,0,-0.79401219,-0.35526171,0.065553121,2.2598867,-0.69216651,-0.23566765,0.14700268,2.4035656,-0.52904946,-0.19207628,0.16930605,2.5224156,0,1.5816256,1.5816256,3.8839114,3.8839114,-4.2157211,0,3.0649538,4.4458981,0,14,14,1,0,8.1000004,4.7603307,3.1111112,6.2298064,3.5412848,2.2516572,2.2061517,0,0,1,0,4.2466002,-3.40446,4.5762553,0,1,6,1,1,3,0,0,0,0.031385761,-0.031385761,0.83965296,0.70692968,76.833931,0,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.51397061,0,0,0.48602942,0,158.08495,81.251015,0,0,76.833931,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,158.08495,0,0,0,158.08495,0,4,0,1,0,0,1,3.02917,0,0,0,0,3.185575,18.868406,0,88.215919,37.736813,33.326015,4.5054002,0,0,0,3.185575,0,144.82114,0,33.326015,0,0.72192812,4.321928,2.5657051,6.2731547,158.08495,185.27473,0,0,0,0,158.08495,0,0,134.222,133,9,42 ClCCCc1ccccc1,3-chloropropylbenzene,NIST2DMolFile,3.5,104-52-9,25.354723,1,1,0,0,0,0,6,0,21,0,0,10,10,25.655594,1.2216949,0,0,9,1,0,11,0,0,0,0,0,2.0467131,-2.5075963,-0.56060249,0.61901325,2.4791493,-2.4444115,-0.45679769,0.72029644,2.5587025,-2.2528567,-0.42652258,0.75972331,2.7413006,12.445277,3,0.30000001,6,21,0,10,4,3,0.30000001,15,0,7.2342043,6.6419649,5.5080719,6.2342043,4.9318519,4.0660205,3.2642369,4.2247448,0,0,0.7732231,7,0,-0.77131343,-0.35526511,0.065557957,2.1798644,-0.76153034,-0.23566651,0.18534008,2.3151538,-0.51445484,-0.19209085,0.20343409,2.4586918,0.3612659,2.1638765,2.1638765,3.0194659,3.0194659,-2.7531574,0,3.0649538,4.3961377,0,14,14,1,0,8.1000004,4.7603307,3.1111112,7.2831273,4.2245932,2.7315102,3.0768249,0,0,1,0,3.1619999,-2.38696,4.6305342,1,1,6,1,1,3,0,0,0,0.14504643,-0.14504643,0.65642607,0.7839005,31.616989,18.119701,0,0,0,0,0,81.251015,0,29.581947,0,0,0,0,1,0.69024849,0,0,0.30975151,0,160.56966,110.83296,0,0,49.736691,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,160.56966,0,0,0,160.56966,0,4,1,1,0,0,1,2.85797,0,0,0,19.183437,3.185575,18.868406,0,88.215919,18.868406,39.148643,4.5482998,0,0,0,3.185575,0,125.95274,19.183437,39.148643,0,0.72192812,4.321928,2.5657051,6.2731547,160.56966,185.65405,0,0,0,0,160.56966,0,0,154.64,133,9,42 OC/C=C/c1ccccc1,2-Propen-1-ol 3-phenyl-,DougDB3DMolFile,2.9200001,104-54-1,23.309931,1,1,0,0,1,0,6,0,20,1,2,10,9,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.056499,-2.2786496,-0.63209403,0.69046932,2.2268276,-2.2881031,-0.54246706,0.76077402,2.3429058,-1.9934354,-0.49139008,0.83196986,2.532831,10.93207,2,0.2,6,20,1,10,2,2,0.2,13,0,7.2342043,5.6957722,5.2485585,6.2342043,4.9318519,3.2571681,2.9409404,4.2247448,0,0,0.71391344,7,0,-0.79251695,-0.38226664,0.088784233,2.0514727,-0.87299222,-0.26315889,0.15547769,2.2029424,-0.49291268,-0.20989095,0.19908512,2.3613257,1.3121796,3.5582411,2.3824437,2.1152966,2.1152966,-1.998387,0,3.9608605,4.1220727,0,14,14,1,0,8.1000004,4.7603307,3.1111112,5.6771994,3.1867366,2.0049441,1.8091739,1,1,1,0,2.0280001,-1.66172,4.2716789,0,1,7,1,1,2,0,0,0,0.2174232,-0.2174232,0.95832121,0.98969179,15.808495,0,0,0,22.058474,0,0,97.059509,0,0,0,13.566921,0,0,0.76008767,0.74499226,0.091363795,0.23991232,0.25500777,0.14854851,112.868,110.62643,13.566921,35.625397,37.86697,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,4,0,1,0,0,0,1.6921,25.385227,0,0,20.926258,3.185575,0,0,105.85911,17.643185,0,4.2561798,0,25.385227,0,3.185575,0,105.85911,38.569443,0,20.23,0.72192812,4.321928,2.5657051,6.2731547,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,134.17799,133,9,42 O=C1OC(CCCCC)CC1,2(3H)-Furanone dihydro-5-pentyl-,DSSTox2DMolFile,3.0139999,104-61-0,28.112688,1,0,0,1,1,0,0,0,27,0,1,11,8,33.852638,1.2538013,0,0,9,0,0,16,0,0,2,0,0,1.9971713,-2.6694767,-0.3362807,0.22560985,2.7041779,-2.5689189,-0.24799304,0.27602503,2.7805347,-2.4294102,-0.12305198,0.31362405,2.9363184,20.365313,4,0.36363637,0,27,1,11,5,4,0.36363637,26,0,8.1044483,7.1364875,6.3199911,6.3973413,5.3256984,4.5211072,3.8771567,3.9318516,1,1,0.75937784,8,0,-0.79805815,-0.34914809,-0.054387286,2.437777,-0.85465401,-0.25624672,0.006363905,2.5203404,-0.53122079,-0.16423739,0.02742443,2.647157,2.3871188,3.6353071,3.6353071,2.0501497,2.0501497,-1.8710623,0,0.95506191,4.4080715,0,14,14,1,0,9.090909,4.7928996,3.2653062,8.3203554,4.3443375,2.9342501,3.2860391,2,0,1,0,2.6389999,-2.3058801,4.4911861,0,1,5,1,1,4,0,0,0,0.56811726,-0.56811726,0.47853813,0.53488111,108.45092,15.808495,8.458519,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.81174481,0.098293334,0.098293334,0.18825516,0.90170664,0.089961827,132.71794,16.070677,16.070677,30.779177,147.42644,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,1,1,0,0,0,2.2723,0,7.7454643,41.330753,0,0,0,0,0,113.21043,33.326015,4.3256001,34.862103,0,0,6.4686494,0,113.21043,7.7454643,33.326015,26.299999,0.68403846,4.4594316,2.7592764,6.5387678,163.49712,184.48918,13.566921,0,0,0,132.71794,17.212255,13.566921,156.22499,181,9,48 OCC(CCCC)CC,1-Hexanol 2-ethyl-,DSSTox2DMolFile,3.1670001,104-76-7,26.884274,1,0,0,1,1,0,0,0,27,1,2,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,3.0922463,-2.7198062,-0.16384654,0.23522787,2.6673114,-2.6371181,-0.07684084,0.2705729,2.7819421,-2.4740055,-0.073616892,0.30294949,2.9127197,19.677727,5,0.625,0,26,0,8,6,5,0.625,26,0,7.112884,6.5600977,6.112884,6.112884,4.346065,3.9551861,3.6389585,3.6389585,1,1,0.68640929,6,0,-0.80234456,-0.20894222,-0.048607796,2.4151711,-0.8804968,-0.11627702,-0.024794606,2.5193932,-0.5334416,-0.10818541,0.016290301,2.6254616,1.3339121,2.4907131,1.386488,2.6953456,2.6953456,-1.6961002,0,0,3.9850125,0,14,14,1,0,9,6.125,4.5,9,6.125,4.5,6.125,1,1,1,0,2.677,-2.17963,4.0942159,0,1,0,1,0,5,0,0,0,0.22042713,-0.22042713,0.82576358,1,124.25941,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,3,0,0,0,0,1,2.1951001,25.385227,0,0,20.926258,4.4107962,0,0,0,75.473625,66.652031,4.0391798,0,25.385227,4.4107962,0,0,75.473625,20.926258,66.652031,20.23,0.71696228,4,2.4613202,5.9745049,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,130.231,104,8,32 NCc1ccc(C)cc1,Benzylamine p-methyl- (8CI),NIST2DMolFile,2.99,104-84-7,22.514723,1,1,0,0,1,0,6,0,20,1,2,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2327912,-2.3839538,-0.42722252,0.50486612,2.3020341,-2.4789093,-0.31771994,0.60867655,2.4336295,-2.0809562,-0.30115134,0.63608962,2.6087525,11.365277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.5938582,5.0165076,5.6902347,4.3256984,3.083169,2.6749206,3.6185918,0,0,0.69648081,6,0,-0.83191931,-0.32597935,0.039300341,2.1236677,-1.3370636,-0.20455441,0.12770256,2.263469,-0.48974487,-0.16528155,0.12285037,2.415175,2.0339878,2.4779148,1.5931441,-0.50350821,1.9321542,-1.7754222,0,3.0649536,3.8690574,0.99634343,14,4.5646667,1.0244622,3.3452148,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,1,2,1,0,1.46,-1.52372,3.9456985,0,1,6,1,1,1,0,0,0,0.16664562,-0.16664562,0.81381798,0.75739318,29.408449,0,20.299505,0,0,0,0,67.651054,0,17.742489,0,0,0,0,1,0.63206959,0,0,0.36793044,0,135.1015,85.393547,0,0,49.707954,0,0.5,1,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0.11111111,1.72012,32.897186,0,0,0,6.37115,0,0,70.572739,0,51.765594,3.9275401,0,0,0,6.37115,32.897186,89.012314,0,33.326015,26.02,0.7642045,4.1699252,2.2501361,5.9860415,135.1015,158.07326,0,0,0,0,117.35902,0,17.742489,121.183,90,9,40 N#Cc1ccc(C)cc1,Benzonitrile 4-methyl-,DSSTox2DMolFile,2.9000001,104-85-8,19.847551,1,1,0,0,1,0,6,0,16,0,1,9,7,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.242151,-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,-0.21605732,0.19305076,2.2891371,1.8192554,2.1327462,2.1327462,2.4241693,2.4241693,-2.3468008,0,4.3343835,3.6998436,0,14,14,1,0,7.1111112,3.2396693,2,4.3408594,1.835263,1.0516084,0.88517988,1,0,1,0,1.864,-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 Clc1ccc(CN)cc1,Benzylamine p-chloro- (8CI),NIST2DMolFile,3.1600001,104-86-9,20.934343,1,1,0,0,1,0,6,0,17,1,2,9,8,25.835384,1.5197284,0,0,7,1,0,8,0,1,0,0,0,2.2327912,-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 O=Cc1ccc(C)cc1,Benzaldehyde 4-methyl-,DougDB3DMolFile,2.9430001,104-87-0,20.216345,1,1,0,0,1,0,6,0,17,0,1,9,7,21.486868,1.2639334,0,0,8,0,0,8,0,0,1,0,0,2.239764,-2.2792621,-0.49529633,0.48693025,2.2330756,-2.1409802,-0.32012165,0.5799017,2.3762004,-1.9858811,-0.31729081,0.63578498,2.5433912,9.7036562,1,0.11111111,6,17,1,9,1,1,0.11111111,10,0,6.6902347,5.2949996,4.8867512,5.6902347,4.3256984,2.8457446,2.6100423,3.6185918,0,0,0.72174352,6,0,-0.76117229,-0.35023749,0.0094187753,2.0323813,-0.7730487,-0.20486853,0.097302571,2.162993,-0.47872892,-0.17572506,0.12288352,2.3308077,1.6420165,2.8063159,2.8063159,2.2931659,2.2931659,-2.081881,0,3.9672742,3.6685481,0,14,14,1,0,7.1111112,3.2396693,2,4.6822257,2.0043066,1.163252,1.0427351,1,0,1,0,2.131,-1.86491,3.7776222,0,1,6,1,1,1,0,0,0,0.31329799,-0.31329799,0.74737525,0.90375525,63.233978,0,0,0,22.058474,0,0,33.825527,0,0,0,0,13.566921,0,0.73150378,0.35718042,0.10224917,0.26849622,0.64281958,0.16624705,97.059509,47.392448,13.566921,35.625397,85.29245,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,1,1,0,0,0,1.80752,0,0,20.14522,0,30.233366,0,0,70.572739,0,33.326015,3.6566501,23.862217,0,0,6.37115,0,70.572739,0,53.471233,17.07,0.7642045,4.1699252,2.2501361,5.9860415,132.68491,155.30031,13.566921,0,0,0,97.059509,22.058474,13.566921,120.15099,90,9,40 Clc1ccc(C=O)cc1,Benzaldehyde 4-chloro-,DSSTox2DMolFile,3.4000001,104-88-1,18.635965,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,1,0,5,0,0,1,0,0,2.239764,-2.1454713,-0.61308348,0.6506651,2.1459944,-2.0353756,-0.43781215,0.83309531,2.3042724,-1.8205338,-0.41288626,0.86236125,2.4762433,6.8440351,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,5.4288931,3.8867514,4.6902347,4.3256984,2.9126914,2.1100423,3.0412414,0,0,0.87056345,6,0,-0.725416,-0.38231942,0.060457602,1.914669,-0.77292806,-0.20658772,0.27054381,2.0742097,-0.39119014,-0.17572752,0.30303547,2.2318335,1.9218163,2.440407,2.440407,2.5072305,2.5072305,-2.4221635,0,4.2100878,3.6513908,0,14,14,1,0,7.1111112,3.2396693,2,5.6256604,2.478045,1.4803042,1.54896,1,0,1,0,2.425,-2.1252799,3.8088472,0,1,6,1,1,1,0,0,0,0.36538914,-0.36538914,0.64082932,0.77491271,65.44252,4.5197463,0,0,22.058474,0,0,0,29.581947,0,0,0,13.566921,0,0.73643929,0.31922019,0.10036961,0.26356068,0.68077981,0.16319108,99.544212,43.148869,13.566921,35.625397,92.020737,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,1,1,0,0,0.77777779,2.1524999,0,0,20.14522,0,27.047791,0,3.5006065,70.572739,0,39.148643,3.6839499,23.862217,0,0,6.6861815,0,70.572739,0,59.293865,17.07,0.7642045,4.1699252,2.2501361,5.9860415,135.1696,155.67963,13.566921,0,0,0,99.544212,22.058474,13.566921,140.569,90,9,40 C(C)c1cnc(C)cc1,Pyridine 5-ethyl-2-methyl-,DSSTox2DMolFile,2.8199999,104-90-5,22.514723,1,1,0,0,1,0,6,0,20,0,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2327912,-2.4158781,-0.27803844,0.27238318,2.3702738,-2.3181784,-0.21236539,0.33904001,2.4743984,-2.1592822,-0.1114765,0.46419379,2.6374223,13.345277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.8863711,5.4391575,5.9831276,4.3256984,3.2418246,2.7600188,3.4174502,0,0,0.68542677,6,0,-0.76886791,-0.28639218,-0.081739955,2.116262,-0.73062974,-0.19662321,-0.013293798,2.2267768,-0.51306027,-0.122494,0.063638762,2.3871276,2.1245866,2.2825894,2.2825894,1.9261807,2.0193663,-1.964005,0,3.0630124,3.8687968,0.19597149,14,7.6130786,1.6401156,0.13003577,7.1111112,3.2396693,2,5.2061558,2.2662928,1.3378932,1.3109637,1,0,1,0,2.2177,-1.1158201,3.957788,0,1,6,1,1,1,0,0,0,0.25304121,-0.25304121,0.37202743,0.98193169,61.02544,56.407505,0,0,0,0,0,18.017035,0,0,0,5.6825762,0,0,0.95973587,0.16792448,0.040264104,0.040264104,0.83207554,0,135.44998,23.69961,5.6825762,5.6825762,117.43295,0,0.5,1,0,0,0,0,1,0,0,0,1,0,141.13255,0,0,0,141.13255,0,3,0,1,0,0,0.77777779,1.95239,0,16.78553,0,0,5.9423227,18.868406,0,52.500725,0,66.652031,3.8352001,0,16.78553,0,5.9423227,0,71.369133,0,66.652031,12.89,0.7642045,4.1699252,2.2501361,5.9860415,141.13255,160.62254,5.6825762,0,0,0,135.44998,0,5.6825762,121.183,90,9,40 O=Nc1ccc(O)cc1,p-Quinone monooxime,DSSTox2DMolFile,3.6500001,104-91-6,16.597965,1,1,0,0,3,0,6,0,14,1,4,9,6,24.183554,1.7273967,0,0,6,0,0,5,0,1,2,0,0,2.239764,-2.1422405,-0.71382928,0.72296202,2.1366863,-1.9393055,-0.59677738,0.79971677,2.3728552,-1.833226,-0.51204038,0.91973108,2.4462645,6.4240351,1,0.11111111,6,14,1,9,0,1,0.11111111,7,0,6.6902347,4.6120768,3.309401,3.9831276,4.3256984,2.4511549,1.8213673,2.6329932,0,0,0.86436498,6,0,-0.76463467,-0.46250072,0.1447048,1.9046664,-0.76165241,-0.30719566,0.16748296,2.1217825,-0.42924014,-0.2193542,0.30302763,2.1981854,4.0634556,4.0963964,2.1217806,1.0075951,0.99075127,-1.4077342,0,4.1533732,3.2967925,-0.1967046,7.6110606,14,1.6418111,0.13057961,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,3,1,1,0,1.617,-1.47987,3.3098643,1,1,6,1,1,1,0,0,0,0.36254486,-0.36254486,0.36130479,0.52394366,63.233978,0,15.158071,0,0,0,0,10.885262,0,16.965525,13.566921,0,0,0,1,0.34569561,0,0,0.65430439,0,119.80975,41.417706,0,0,78.392052,0,0.5,1,0,0,0,0,1,0,0,0,1,0,119.80975,0,0,0,119.80975,0,3,1,1,0,0,0,1.7901,25.385227,0,0,24.098869,0,19.82456,0,70.572739,0,8.0001755,3.35618,0,45.209785,24.098869,5.2434282,2.7567475,70.572739,0,0,49.66,0.7642045,4.1699252,2.2501361,5.9860415,119.80975,136.59854,27.850786,0,0,0,78.392052,0,41.417706,123.111,90,9,40 O(C)c1ccc(C)cc1,Benzene 1-methoxy-4-methyl-,DSSTox2DMolFile,3.25,104-93-8,21.549931,1,1,0,0,1,0,6,0,19,0,1,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.2327912,-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=Cc1ccc(C#N)cc1,Terephthalaldehydonitrile (8CI),NIST2DMolFile,3.04,105-07-7,19.315966,1,1,0,0,2,0,6,0,15,0,2,10,6,22.993719,1.5329145,0,0,8,0,0,5,0,1,1,0,0,2.2247849,-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,-0.21634808,0.26476106,2.2549381,3.4266443,3.2790389,3.2790389,1.9243939,1.9243939,-2.2410669,0,5.2393169,3.8316162,0,14,14,1,0,8.1000004,4,2.2857144,4.671844,2.1428027,1.151104,1.001084,2,0,1,0,1.493,-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 OC(C#C)CCC,1-Hexyn-3-ol,NIST3DMolFile,3.6570001,105-31-7,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.8639877,-2.5609508,-0.42339188,0.49024108,2.5360644,-2.5062029,-0.42837924,0.40995049,2.6335428,-2.3275354,-0.30669898,0.63107896,2.767724,10.93207,2,0.33333334,0,16,0,6,4,3,0.5,15,1,5.6986704,4.5161276,4.0689139,4.6986704,3.3080604,2.4509041,2.1927054,2.73071,1,1,0.6976012,5,0,-0.78206962,-0.30380931,0.05463,2.0367343,-0.87916005,-0.26343244,-0.017010164,2.1098244,-0.5277186,-0.17422596,0.15628672,2.2541041,1.2739902,3.5606825,2.1643505,1.1439695,1.1439695,-0.80296111,0,1.0986122,2.8840919,0,14,14,1,0,7,4.1666665,3.8399999,5.6331449,3.2114561,2.8186085,2.5843711,1,1,1,0,1.42,-1.35085,3.0318542,0,1,0,1,0,3,0,0,0,0.26606596,-0.26606596,0.81084508,0.78476071,61.02544,0,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.82828552,0.45829004,0.10577026,0.17171445,0.54170996,0.065944202,106.24239,58.783867,13.566921,22.02544,69.483955,8.458519,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,0.780608,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,37.736813,33.326015,2.9747801,0,25.385227,0,23.499224,0,37.736813,31.488184,33.326015,20.23,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,50,5,24 O=C(OC)CC#N,methyl 2-cyanoacetate,DSSTox2DMolFile,1.66,105-34-0,13.077965,1,1,0,0,2,0,0,0,12,0,2,7,2,21.40991,1.7841592,0,0,4,0,0,5,0,1,2,0,0,2.9094892,-2.2131019,-0.34110638,0.17216942,2.3118236,-2.3029087,-0.20609747,0.24407998,2.2287686,-1.9990915,-0.048678171,0.29410395,2.5086796,9.0000353,1,0.16666667,0,11,1,6,2,3,0.5,9,1,5.6986704,3.9708169,2.7071068,2.9915638,3.3080604,1.7472101,0.70710677,0.90824831,0,0,0.85733169,5,0,-0.74833775,-0.43212226,-0.040266696,1.7254832,-0.8451224,-0.31105414,0.018005406,1.6652285,-0.48212728,-0.15149769,0.058975246,1.9273378,3.9459879,4.273469,4.273469,0.2840713,0.2840713,-0.64116204,0,2.0536604,2.4457529,-1.5148671e-006,12.819625,14,1.0000218,9.0311102e-007,7,4.1666665,3.8399999,4.7079182,2.5822179,2.164922,1.7366958,3,0,1,0,-0.36500001,-0.25799999,2.5475867,0,1,0,1,0,2,0,0,0,0.75620115,-0.75620115,0.38016146,0.39384058,0,20.299505,0,35.658428,15.808495,14.708499,0,0,0,0,17.742489,0,16.070677,0,0.61269927,0.28110152,0.13360156,0.38730076,0.71889848,0.25369921,73.700424,33.813168,16.070677,46.587669,86.47493,30.516994,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,120.28809,0,0,0,120.28809,0,3,0,0,0,0,0.2857143,0.073083997,0,7.7454643,34.862103,47.661102,0,35.383869,0,0,18.868406,0,2.2246001,34.862103,31.059357,0,16.601746,0,18.868406,7.7454643,35.383869,50.09,0.80309099,3.5849626,2.1359327,5.2161746,120.28809,109.69966,31.30941,0,0,0,51.466923,37.511761,31.30941,99.088997,50,5,24 BrCC(=O)OCC,Acetic acid 2-bromo- ethyl ester,DSSTox2DMolFile,5.678,105-36-2,16.361551,1,1,0,0,1,0,0,0,14,0,1,7,4,23.651484,1.6893917,0,1,4,0,0,7,0,0,2,0,0,2.8816717,-2.3796785,-0.16582781,0.053689778,2.3845901,-2.4243562,-0.018823676,0.39700162,2.3716834,-2.1526086,0.066793814,0.42951271,2.623487,11.816449,2,0.33333334,0,13,1,6,2,3,0.5,12,0,5.6986704,5.6946712,2.9142137,2.9915638,3.3080604,3.1463137,1.0606601,1.115355,0,0,1.2136927,5,0,-0.7625742,-0.32056242,-0.10631022,1.8267878,-0.89063448,-0.19144267,0.067807563,1.8330226,-0.51345307,-0.10550288,0.18201871,2.0709202,2.6158373,3.4000959,3.4000959,1.4396192,1.4396192,-1.3578923,0,0.95521212,2.9059863,0,14,14,1,0,7,4.1666665,3.8399999,8.7224026,5.403821,5.2004094,6.7334714,2,0,1,0,1.16,-1.41945,3.1174726,1,1,0,1,0,2,0,0,0,0.63351339,-0.63351339,0.4475736,0.4746592,29.408449,0,0,37.910637,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.78282177,0.42121235,0.11339489,0.21717824,0.57878762,0.10378335,110.94394,59.695526,16.070677,30.779177,82.027588,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.72311,0,0,0,141.72311,0,3,1,0,0,0,0.42857143,0.94440001,0,7.7454643,34.862103,39.664192,0,0,0,0,0,79.280106,3.0427001,34.862103,0,0,0,0,0,47.409657,79.280106,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,141.72311,131.78459,13.566921,0,0,0,110.94394,17.212255,13.566921,167.002,50,5,24 O=C(OCC)CC,Propanoic acid ethyl ester,DougDB3DMolFile,2.0550001,105-37-3,17.07193,1,1,0,0,1,0,0,0,17,0,1,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.8816717,-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 O=C(OC=C)CC,Propanoic acid ethenyl ester,DougDB3DMolFile,2.3469999,105-38-4,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.9023232,-2.356076,-0.34187415,0.27305099,2.3994479,-2.3156114,-0.26324069,0.30094245,2.4616528,-2.1404567,-0.1301367,0.36070055,2.6184046,11.619656,1,0.16666667,0,14,2,6,2,3,0.5,12,0,5.6986704,4.3080606,3.4915638,3.9915638,3.3080604,2.112859,1.4689084,1.8224618,0,0,0.77764767,5,0,-0.73612088,-0.35557657,-0.0227297,1.8450985,-0.8299225,-0.26457515,0.01229501,1.8919946,-0.50892484,-0.16127485,0.057611007,2.0648851,2.21644,3.232121,3.232121,1.0786793,1.0786793,-1.0034841,0,1.8216207,2.7068815,0,14,14,1,0,7,4.1666665,3.8399999,5.2939663,2.9789441,2.5749915,2.2529185,2,0,1,0,0.90200001,-0.37929001,2.7922745,1,1,0,1,0,2,0,0,0,0.5378198,-0.5378198,0.51354432,0.50937837,58.816898,15.808495,22.058474,0,0,14.708499,0,0,0,0,0,0,16.070677,0,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,1,0,0,0,0.42857143,1.0831,0,7.7454643,34.862103,0,0,0,0,19.701038,18.868406,65.426811,2.658,34.862103,0,0,0,0,38.569443,7.7454643,65.426811,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,100.117,50,5,24 ClCC(=O)OCC,Acetic acid chloro- ethyl ester,DSSTox2DMolFile,4.0560002,105-39-5,15.491551,1,1,0,0,1,0,0,0,14,0,1,7,4,23.651484,1.6893917,0,0,4,1,0,7,0,0,2,0,0,2.8816717,-2.3788843,-0.17254494,0.055298015,2.3865867,-2.4259579,-0.018829323,0.35145757,2.3698258,-2.1537204,0.066792943,0.31378302,2.6125622,10.946449,2,0.33333334,0,13,1,6,2,3,0.5,12,0,5.6986704,4.8646035,2.9142137,2.9915638,3.3080604,2.5593674,1.0606601,1.115355,0,0,0.97256511,5,0,-0.76229227,-0.32703149,-0.10470199,1.8288211,-0.89144546,-0.19144973,0.065985434,1.8191867,-0.51346546,-0.10550365,0.1319043,2.0486808,2.6170397,3.4784098,3.4784098,1.1239368,1.1239368,-1.0938669,0,0.95523536,2.7106221,0,14,14,1,0,7,4.1666665,3.8399999,7.5325375,4.5456271,4.2528181,4.8914437,2,0,1,0,0.954,-1.0912,2.8779817,1,1,0,1,0,2,0,0,0,0.66569024,-0.66569024,0.43349025,0.45128384,29.408449,0,0,40.178177,0,14.708499,0,0,0,29.581947,0,0,13.566921,2.503756,0.76314193,0.35131523,0.1236703,0.2368581,0.64868474,0.1131878,99.168571,45.652622,16.070677,30.779177,84.295128,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.94775,0,0,0,129.94775,0,3,1,0,0,0,0.42857143,0.78829998,0,7.7454643,34.862103,40.109695,0,0,0,0,0,72.474655,2.7353001,34.862103,0,0,0,0,0,47.85516,72.474655,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,129.94775,118.75298,13.566921,0,0,0,99.168571,17.212255,13.566921,122.55099,50,5,24 O=C(O)CC(CC)C,Pentanoic acid 3-methyl-,NIST3DMolFile,2.767,105-43-1,20.165516,1,1,0,0,2,0,0,0,20,2,4,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,3.1257451,-2.6427665,-0.32882342,0.30697015,2.6165407,-2.5488062,-0.25837886,0.30258328,2.7183452,-2.4041395,-0.16540632,0.41782463,2.8545566,14.076484,3,0.42857143,0,19,1,7,4,3,0.42857143,18,0,6.5689139,5.3470259,4.4915638,4.5689139,3.6639025,2.8822379,2.4545071,2.509202,1,1,0.78055644,5,0,-0.79299414,-0.3008728,-0.0035846366,2.2170646,-0.87267214,-0.20329802,0.012706978,2.3007569,-0.5324651,-0.16482331,0.091091603,2.4254167,2.2705336,4.6666551,1.8582659,1.4322439,1.5244036,-1.103148,0,0.95450532,3.2146697,-0.99042487,4.9853234,14,1.0555267,2.771323,8,3.9375,5,7.054143,3.4012969,4.2417498,2.9991543,2,1,1,0,1.638,-1.34117,3.2523675,0,1,0,1,0,3,0,0,0,0.41091272,-0.41091272,0.73365128,0.63662475,76.833931,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.78975004,0.20176145,0.10088073,0.21024998,0.79823858,0.10936926,106.20935,27.133842,13.566921,28.275419,107.35093,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,0,0,0,0,0,1.5072,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,37.736813,66.652031,3.1707799,23.862217,0,29.796022,0,0,37.736813,7.7454643,66.652031,37.299999,0.75787848,3.8073549,2.2083943,5.6321611,134.48477,133.32027,0,0,0,0,92.642426,14.708499,27.133842,116.16,71,6,30 O=C(OC(CC)C)C,Acetic acid 1-methylpropyl ester,NIST3DMolFile,2.3210001,105-46-4,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,3.1257451,-2.5742049,-0.1159428,0.033023108,2.5555882,-2.5472033,-0.0014847043,0.123,2.6094558,-2.3427751,0.071935557,0.1057,2.7856314,15.992484,2,0.2857143,0,19,1,7,3,3,0.42857143,18,0,6.5689139,5.6009536,4.7844572,4.8618073,3.6639025,2.8366559,2.1927054,2.2700555,1,1,0.76013976,5,0,-0.7757591,-0.25052944,-0.12697689,2.1269443,-0.84550142,-0.16949314,-0.037,2.1747651,-0.52660811,-0.095494196,-0.054299999,2.3339798,2.4107006,3.6423376,3.6423376,0.99251515,0.99251515,-0.9958452,0,0.95513892,3.2147548,0,14,14,1,0,8,3.9375,5,7.054143,3.4012969,4.2417498,2.9991543,2,0,1,0,1.602,-0.86225998,3.2737854,0,1,0,1,0,2,0,0,0,0.5681076,-0.5681076,0.47934052,0.53489643,74.625397,0,37.86697,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.625,1.348,0,7.7454643,41.330753,0,0,0,0,0,18.868406,99.978043,3.1519001,34.862103,0,0,6.4686494,0,18.868406,7.7454643,99.978043,26.299999,0.75787848,3.8073549,2.2083943,5.6321611,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,116.16,71,6,30 O=C(OCC)CC(=O)OCC,Propanedioic acid diethyl ester,DSSTox2DMolFile,2.003,105-53-3,23.529516,1,0,0,1,2,0,0,0,23,0,2,11,5,33.370892,1.4509083,0,0,7,0,0,12,0,0,4,0,0,3.3456948,-2.4064527,-0.23000832,0.056303456,2.4561963,-2.4634109,-0.08983402,0.123,2.4017227,-2.1834235,0.04731907,0.1057,2.6672053,18.866484,4,0.40000001,0,22,2,10,2,6,0.60000002,20,0,8.6902342,6.7543135,5.1213202,5.276021,5.2019072,3.5151672,2.1213202,2.23071,0,0,0.85507047,8,0,-0.7670421,-0.38281289,-0.10369654,2.0775907,-0.84965688,-0.26942745,-0.037,2.0312812,-0.51516789,-0.13170148,-0.054299999,2.2799244,4.5187807,5.9764314,5.9764314,0.76798153,0.76805145,-1.1190107,0,1.9106404,3.9877999,-0.00077736407,10.05026,10.948563,1.0083092,0.00059782743,11,6.6942148,6.4000001,9.1894398,5.4815207,5.14744,4.5792823,4,0,1,0,0.59799999,-0.94322002,4.0277462,0,1,0,1,0,4,0,0,0,1.1292731,-1.1292731,0.24976823,0.2665157,58.816898,0,0,59.925442,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.65857953,0.17826527,0.17826527,0.3414205,0.82173473,0.16315521,118.74234,32.141354,32.141354,61.558353,148.15935,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,180.30069,0,0,0,180.30069,0,4,0,0,0,0,0.54545456,0.50269997,0,15.490929,69.724205,41.852516,0,0,0,0,18.868406,66.652031,3.7883,69.724205,0,0,0,0,18.868406,57.343445,66.652031,52.599998,0.64681429,4.321928,2.7480688,6.5667219,180.30069,173.17052,27.133842,0,0,0,118.74234,34.424511,27.133842,160.16899,184,10,42 O=C(OCC)CC#N,Acetic acid 2-cyano- ethyl ester,DSSTox2DMolFile,1.77,105-56-6,16.171551,1,1,0,0,2,0,0,0,15,0,2,8,3,25.342234,1.6894822,0,0,5,0,0,7,0,1,2,0,0,2.9720931,-2.3783021,-0.32862401,0.17424253,2.3943226,-2.4071033,-0.19880345,0.24369797,2.3777719,-2.1563981,-0.046531264,0.29324719,2.6084528,11.186449,2,0.2857143,0,14,1,7,2,4,0.5714286,12,1,6.4057775,4.6779237,3.4142137,3.6986706,3.8080604,2.3347437,1.4142135,1.615355,0,0,0.82712603,6,0,-0.76247668,-0.4054333,-0.03835658,1.8682117,-0.84519875,-0.30133319,0.015303812,1.8475543,-0.51355237,-0.14716955,0.056945205,2.0709753,3.9631343,4.3137445,4.3137445,0.54182506,0.54182506,-0.89414549,0,2.0537281,2.9001477,-1.3479821e-006,12.870316,14,1.0000196,8.0361991e-007,8,5.1428571,5,5.7006173,3.4588785,3.194118,2.4647179,3,0,1,0,-0.024,-0.58521003,3.0199487,0,1,0,1,0,3,0,0,0,0.75893557,-0.75893557,0.37869126,0.39602318,29.408449,20.299505,0,22.058474,15.808495,14.708499,0,0,0,0,17.742489,0,13.566921,2.503756,0.65768671,0.24844977,0.11808287,0.34231329,0.75155026,0.22423041,89.508919,33.813168,16.070677,46.587669,102.28342,30.516994,0.5,1,0,0,0,0,1,0,0,0,1,0,136.09659,0,0,0,136.09659,0,3,0,0,0,0,0.375,0.463184,0,7.7454643,34.862103,68.587364,0,0,0,0,18.868406,33.326015,2.6863,34.862103,31.059357,0,16.601746,0,18.868406,28.671722,33.326015,50.09,0.75787848,3.8073549,2.3636982,5.61204,136.09659,128.22713,31.30941,0,0,0,67.275421,37.511761,31.30941,113.116,75,6,28 OCCN(CCO)C,Ethanol 2 2'-(methylimino)bis-,DSSTox2DMolFile,1.166,105-59-9,20.17231,1,0,0,1,3,0,0,0,21,2,5,8,5,30.52331,1.4534909,0,0,5,0,0,13,0,1,2,0,0,2.9196126,-2.6328812,-0.30622444,0.29429525,2.5456359,-2.7549691,-0.32056987,0.27617529,2.4237692,-2.3639119,-0.12835152,0.37810838,2.8012948,16.19169,4,0.5714286,0,20,0,7,6,4,0.5714286,20,0,6.4057775,5.1700678,3.8284271,3.8284271,3.8080604,2.7121246,1,1,0,0,0.81745058,6,0,-0.85139066,-0.34355792,0.0003640652,2.1700342,-0.96467954,-0.38574561,-0.025157707,2.0870566,-0.52027559,-0.15017334,0.047484115,2.3871872,4.7551155,4.8346214,2.5124927,-1.9454696,-0.3444159,0.13913128,0,0,3.1338837,0.97589213,14,5.3927574,1.1203287,2.2208424,8,5.1428571,5,8,5.1428571,5,5.1428571,3,2,1,0,-1.221,0.91665,3.1983976,0,1,0,1,0,4,0,0,0,0.70478475,-0.70478475,0.28284261,0.37891579,0,33.89946,40.59901,44.116947,0,0,0,0,0,0,0,27.133842,0,0,0.81383204,0.18616796,0.18616796,0.18616796,0.81383204,0,118.61543,27.133842,27.133842,27.133842,118.61543,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.74927,0,0,0,145.74927,0,3,0,0,0,0,1,-1.0972,50.770454,3.1243138,0,78.731674,0,32.897186,0,0,0,0,3.1668601,0,53.894768,0,0,0,0,78.731674,32.897186,43.700001,0.75787848,3.8073549,2.3636982,5.61204,145.74927,129.74484,0,0,0,0,118.61543,0,27.133842,119.16399,75,6,28 O=C(OCCC)CCC,Butanoic acid propyl ester,DougDB3DMolFile,2.586,105-66-8,23.259102,1,0,0,1,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,2.978435,-2.528883,-0.14561395,0.049912542,2.5238781,-2.4910355,-0.018696511,0.123,2.6061668,-2.2974226,0.066797122,0.1057,2.7541912,18.178898,4,0.5,0,22,1,8,3,5,0.625,21,0,7.112884,6.1449237,5.3284273,5.4057775,4.3080606,3.4646904,2.767767,2.8224618,0,0,0.74680591,7,0,-0.77634877,-0.29501235,-0.11008745,2.1496334,-0.84525716,-0.1895429,-0.037,2.2052906,-0.52714962,-0.10533053,-0.054299999,2.3569438,2.4062614,3.7189932,3.7189932,1.5011668,1.5011668,-1.3283054,0,0.95508218,3.6691327,0,14,14,1,0,9,6.125,5.8775511,8.0597343,5.4008284,5.1055713,4.8365822,2,0,1,0,2.0569999,-1.25204,3.7743361,0,1,0,1,0,4,0,0,0,0.56560075,-0.56560075,0.48064908,0.53281146,90.433891,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.44444445,1.7397,0,7.7454643,34.862103,20.926258,0,0,0,0,56.605217,66.652031,3.6157999,34.862103,0,0,0,0,56.605217,28.671722,66.652031,26.299999,0.71696228,4,2.5821123,5.9549446,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,130.187,108,7,32 Oc1c(C)cc(C)cc1,Phenol 2 4-dimethyl-,DSSTox2DMolFile,3.1400001,105-67-9,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4091668,-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,-0.12575053,0.10697401,2.3986876,0.87363565,3.4272752,1.6362981,2.0799844,2.0796368,-1.8077753,0,3.2519627,3.7423334,-0.0025872784,9.5860319,14,1.0181596,0.001544443,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,1,1,1,0,2.2290001,-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=C(OCCCC)/C=C/C(=O)OCCCC,2-Butenedioic acid (E)- dibutyl ester (9CI),DSSTox2DMolFile,4.4899998,105-75-9,37.66386,1,0,0,1,2,0,0,0,36,0,2,16,10,48.659187,1.3516442,0,0,12,0,0,20,0,0,4,0,0,3.3351402,-2.5693288,-0.32967287,0.22124785,2.533848,-2.4995677,-0.21484509,0.27283588,2.6388991,-2.3328779,-0.096050315,0.30225882,2.7700744,27.612141,8,0.53333336,0,35,3,15,4,10,0.66666669,32,0,12.225768,10.030334,8.3973408,8.8115549,7.7019072,5.7187438,4.3248973,4.73071,0,0,0.78300154,13,0,-0.78583342,-0.37110391,-0.049176197,2.2692065,-0.84907162,-0.26727238,0.0019697624,2.3149977,-0.52895468,-0.15319519,0.020235164,2.4892545,4.6947951,6.0430603,6.0430603,2.8824196,2.8824196,-2.7605696,0,3.039444,6.2414627,0,14,14,1,0,16,11.484375,11.324445,13.453713,9.5367451,9.3159447,8.0190401,4,0,1,0,3.266,-3.0011001,6.3327956,0,1,1,1,0,8,0,0,0,1.1143973,-1.1143973,0.26568848,0.26744649,122.05088,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.76263744,0.12393368,0.12393368,0.23736253,0.87606633,0.11342885,197.78482,32.141354,32.141354,61.558353,227.20181,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,259.34317,0,0,0,259.34317,0,7,0,0,0,0,0.625,2.2291999,0,15.490929,69.724205,41.852516,0,0,0,35.286369,75.473625,66.652031,6.0874,69.724205,0,0,0,0,110.75999,57.343445,66.652031,52.599998,0.521222,4.9068904,3.4254913,7.6389313,259.34317,265.80789,27.133842,0,0,0,197.78482,34.424511,27.133842,228.28799,590,15,62 O=C(OCCCC)CCCCC(=O)OCCCC,Hexanedioic acid dibutyl ester,DSSTox2DMolFile,3.7920001,105-99-7,45.18462,0,0,1,2,2,0,0,0,44,0,2,18,12,56.700588,1.2886498,0,0,14,0,0,26,0,0,4,0,0,3.270973,-2.6004908,-0.22990264,0.056578733,2.6026814,-2.5427477,-0.089543521,0.123,2.6894758,-2.3678372,0.047345687,0.1057,2.8325315,34.171383,11,0.64705884,0,43,2,17,5,13,0.7647059,41,0,13.639982,11.704061,10.071068,10.225768,8.7019072,7.0151672,5.6213202,5.73071,0,0,0.76651859,15,0,-0.78595537,-0.37245357,-0.10342127,2.4574339,-0.84748763,-0.2650542,-0.037,2.5147812,-0.53178984,-0.13112831,-0.054299999,2.6647556,4.8005438,7.3176837,7.3176837,2.7314065,2.7314065,-2.7427273,0,1.910172,7.1684365,0,14,14,1,0,18,13.432098,13.287197,16.193439,12.004395,11.816969,10.799581,4,0,1,0,3.6819999,-2.6626599,7.3053274,0,1,0,1,0,11,1,0,0,1.1312015,-1.1312015,0.24032468,0.26640573,153.66786,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.78843027,0.11046651,0.11046651,0.2115697,0.88953346,0.10110319,229.40181,32.141354,32.141354,61.558353,258.81882,29.416998,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,290.96014,0,0,0,290.96014,0,8,0,0,0,0,0.55555558,3.2334001,0,15.490929,69.724205,41.852516,0,0,0,0,150.94725,66.652031,7.0201998,69.724205,0,0,0,0,150.94725,57.343445,66.652031,52.599998,0.48445687,5.0874629,3.6422687,7.9730201,290.96014,302.86282,27.133842,0,0,0,229.40181,34.424511,27.133842,258.358,859,17,70 O=C(OCCC)CC,Propanoic acid propyl ester,DougDB3DMolFile,2.1849999,106-36-5,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.8924358,-2.5056007,-0.1456003,0.049825031,2.4915371,-2.4787014,-0.018697893,0.123,2.549,-2.2749395,0.066797107,0.1057,2.7205307,15.992484,3,0.42857143,0,19,1,7,3,4,0.5714286,18,0,6.4057775,5.4378171,4.6213202,4.6986704,3.8080604,2.9646904,2.267767,2.3224618,0,0,0.76013976,6,0,-0.7737053,-0.29499504,-0.11017497,2.0605233,-0.84516382,-0.18954554,-0.037,2.1023335,-0.52470225,-0.105344,-0.054299999,2.2670362,2.4076612,3.7212129,3.7212129,0.97220278,0.97220278,-0.98418325,0,0.95508003,3.214747,0,14,14,1,0,8,5.1428571,5,7.054143,4.4425101,4.2417498,3.9172628,2,0,1,0,1.615,-0.73681998,3.3085217,0,1,0,1,0,3,0,0,0,0.56560075,-0.56560075,0.48064935,0.53281146,74.625397,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.5,1.3496,0,7.7454643,34.862103,20.926258,0,0,0,0,37.736813,66.652031,3.1540999,34.862103,0,0,0,0,37.736813,28.671722,66.652031,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,116.16,76,6,28 Brc1ccc(Br)cc1,Benzene 1 4-dibromo-,DSSTox2DMolFile,3.6800001,106-37-6,19.327171,0,0,1,1,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,2,6,0,0,4,0,0,0,0,0,2.2646422,-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 Brc1ccc(C)cc1,Benzene 1-bromo-4-methyl-,DSSTox2DMolFile,3.47,106-38-7,20.037552,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,1,7,0,0,7,0,0,0,0,0,2.2646422,-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 Brc1ccc(N)cc1,Benzenamine 4-bromo-,DSSTox2DMolFile,4.0100002,106-40-1,18.710758,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,1,6,0,0,6,0,1,0,0,0,2.2646422,-2.2124116,-0.60950524,0.65405893,2.1304932,-2.3242614,-0.42878786,0.87022233,2.3366022,-1.856268,-0.39046407,0.93252754,2.493031,7.1892419,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.8507123,3.309401,3.9831276,3.7876937,3.0920229,1.8213673,2.6329932,0,0,1.0851239,5,0,-0.8127991,-0.37448817,0.063295349,1.8932482,-1.3342494,-0.20782499,0.29931489,2.1027234,-0.40628132,-0.16528155,0.35142922,2.2385588,1.335561,3.4428003,0.8395974,1.9789834,1.9789834,-2.0202069,0,3.4130285,3.6070151,0,14,14,1,0,6.125,2.52,1.8,5.7057896,2.3207736,1.6411327,1.6552308,1,2,1,0,2.0320001,-2.1961501,3.7581408,1,1,6,1,1,0,0,0,0,0.14939573,-0.14939573,0.46898755,0.67202508,65.486183,6.6995511,0,0,0,0,0,43.624847,0,17.742489,0,0,0,0,1,0.45949775,0,0,0.54050225,0,133.55307,61.36734,0,0,72.185738,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,133.55307,0,0,0,133.55307,0,3,0,1,0,0,1,2.0313001,32.897186,0,0,0,0,3.0551045,0,70.572739,0,48.710842,3.8554399,0,0,3.0551045,0,2.7567475,103.46992,0,45.954094,26.02,0.8112781,4,1.9905418,5.649457,133.55307,152.95673,0,0,0,17.742489,115.81059,0,17.742489,172.02499,62,7,36 Brc1ccc(O)cc1,Phenol 4-bromo-,NIST2DMolFile,3.6800001,106-41-2,17.745964,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,1,6,0,0,5,0,0,1,0,0,2.2646422,-2.1493251,-0.64091003,0.70486569,2.1126037,-1.9469454,-0.53807992,0.80591482,2.355752,-1.8244671,-0.49986199,0.9217419,2.4532511,6.7560349,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7205758,3.309401,3.9831276,3.7876937,3.0269544,1.8213673,2.6329932,0,0,1.1184231,5,0,-0.76486611,-0.3791872,0.083635651,1.8549005,-0.76168466,-0.26386139,0.16705903,2.0919991,-0.42916736,-0.21605732,0.35352746,2.1862116,1.1866541,3.171175,1.3727877,2.1683037,2.1682878,-2.0492115,0,3.3612027,3.4482226,-0.002794212,9.5525255,14,1.0194068,0.0016681423,6.125,2.52,1.8,6.1235204,2.5192943,1.7994354,1.9283687,1,1,1,0,2.3959999,-2.1133201,3.6303618,0,1,6,1,1,0,0,0,0,0.23895121,-0.23895121,0.54789335,0.79494882,65.486183,0,8.458519,0,0,0,0,43.624847,0,0,13.566921,0,0,0,1,0.43612406,0,0,0.56387597,0,131.13647,57.191769,0,0,73.944702,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.13647,0,0,0,131.13647,0,3,0,1,0,0,1,2.1547,25.385227,0,0,0,0,3.0551045,0,70.572739,0,51.197521,3.5806799,0,25.385227,3.0551045,5.2434282,0,70.572739,0,45.954094,20.23,0.8112781,4,1.9905418,5.649457,131.13647,150.18378,0,0,0,0,117.56956,0,13.566921,173.009,62,7,36 Cc1ccc(C)cc1,Benzene 1 4-dimethyl-,DSSTox2DMolFile,3.25,106-42-3,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.2646422,-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 Oc1ccc(C)cc1,Phenol 4-methyl-,DSSTox2DMolFile,2.8399999,106-44-5,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.2646422,-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,-0.002632167,9.5785418,14,1.0184314,0.0015712739,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,1,1,1,0,1.896,-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(Cl)cc1,Benzene 1 4-dichloro-,DSSTox2DMolFile,3.53,106-46-7,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.2646422,-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 Nc1ccc(C)cc1,Benzenamine 4-methyl-,DSSTox2DMolFile,2.95,106-49-0,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.2646422,-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 O=C(OCC(C)C)C=C,2-Propenoic acid 2-methylpropyl ester,DSSTox2DMolFile,3.29,106-63-8,21.925516,1,1,0,0,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.0924878,-2.5919175,-0.34506506,0.23919223,2.560426,-2.5611207,-0.23612593,0.28502259,2.6160388,-2.3577578,-0.11268192,0.31898177,2.7941244,15.992484,3,0.375,0,20,2,8,3,4,0.5,18,0,7.276021,5.8854108,5.0689139,5.5689139,4.1639023,2.9567957,2.2598722,2.678304,0,0,0.74680591,6,0,-0.7822603,-0.37006804,-0.042343579,2.126436,-0.84819186,-0.27272904,0.0067056711,2.1719177,-0.52984083,-0.16043061,0.026570795,2.342324,2.4389877,3.641638,3.641638,1.4544443,1.4544443,-1.3885623,0,1.8564909,3.6203349,0,14,14,1,0,9,4.8395061,5.8775511,7.2997561,3.809427,4.4933958,3.0897653,2,0,1,0,2.0339999,-1.22569,3.6942294,0,1,0,1,0,3,0,0,0,0.55720383,-0.55720383,0.53105897,0.53489298,90.433891,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.66666669,1.3716,0,7.7454643,34.862103,20.926258,4.4107962,0,0,17.643185,0,98.752823,3.5994,34.862103,0,4.4107962,0,0,17.643185,28.671722,98.752823,26.299999,0.71696228,4,2.4643669,5.9662862,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,128.17099,104,7,34 O=C(OC)CCC(=O)OC,Butanedioic acid dimethyl ester,DSSTox2DMolFile,1.943,106-65-0,20.43593,1,1,0,0,2,0,0,0,20,0,2,10,4,29.709505,1.4854753,0,0,6,0,0,10,0,0,4,0,0,3.1979387,-2.3952544,-0.24810648,0.052962035,2.4980314,-2.4396741,-0.10017058,0.123,2.4837339,-2.1886728,0.044246241,0.1057,2.7030876,16.680071,3,0.33333334,0,19,2,9,3,5,0.55555558,17,0,7.9831276,6.0472069,4.4142137,4.5689139,4.7019072,2.8401,1.2071068,1.3164966,0,0,0.87984556,7,0,-0.75155318,-0.42153105,-0.10703796,2.0490675,-0.8499943,-0.28340927,-0.037,2.0166168,-0.49806049,-0.13801533,-0.054299999,2.2513075,4.6864204,6.6526132,6.6526132,0.24834394,0.24834394,-0.69014722,0,1.9101946,3.5333543,0,14,14,1,0,10,5.7600002,5.5308642,8.1884441,4.5998402,4.3267159,3.7665534,4,0,1,0,0.0040000002,-0.17072,3.564827,0,1,0,1,0,3,0,0,0,1.1256821,-1.1256821,0.242046,0.26527405,0,0,31.616989,71.316856,0,29.416998,0,0,0,0,0,0,32.141354,0,0.62576735,0.19539744,0.19539744,0.37423265,0.80460256,0.17883521,102.93385,32.141354,32.141354,61.558353,132.35085,29.416998,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.4922,0,0,0,164.4922,0,4,0,0,0,0,0.40000001,0.1126,0,15.490929,69.724205,0,0,70.767738,0,0,37.736813,0,3.3266001,69.724205,0,0,0,0,37.736813,15.490929,70.767738,52.599998,0.68007702,4.1699252,2.6185758,6.2803855,164.4922,154.64305,27.133842,0,0,0,102.93385,34.424511,27.133842,146.142,141,9,38 O=C(OC)CCCCC,Hexanoic acid methyl ester,NIST3DMolFile,2.4389999,106-70-7,23.259102,1,0,0,1,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,2.8958488,-2.6182654,-0.15775083,0.052962035,2.5838339,-2.4876411,-0.025770558,0.123,2.72524,-2.3769419,0.064731307,0.1057,2.8239696,18.178898,4,0.5,0,22,1,8,5,5,0.625,21,0,7.112884,6.1449237,5.3284273,5.4057775,4.3080606,3.3771567,2.5606601,2.615355,0,0,0.74680591,7,0,-0.79585367,-0.32583722,-0.10703796,2.2117283,-0.84515345,-0.20097011,-0.037,2.3116822,-0.53071457,-0.10977732,-0.054299999,2.4212956,2.3869426,3.7356322,3.7356322,2.0095785,2.0095785,-1.5041199,0,0.95502883,3.6691256,0,14,14,1,0,9,6.125,5.8775511,8.0597343,5.4008284,5.1055713,4.8365822,2,0,1,0,1.9859999,-1.7535,3.7795522,0,1,0,1,0,4,0,0,0,0.5628652,-0.5628652,0.48312059,0.53054273,76.833931,15.808495,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.22222222,1.7397,0,7.7454643,34.862103,0,0,35.383869,0,0,75.473625,33.326015,3.6157999,34.862103,0,0,0,0,75.473625,7.7454643,68.709885,26.299999,0.71696228,4,2.6139247,5.9458728,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,130.187,110,7,32 O=C(OC)CCCCCC,Heptanoic acid methyl ester,NIST3DMolFile,3.1040001,106-73-0,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.8988621,-2.6518624,-0.15775083,0.052962035,2.6071796,-2.5078204,-0.025770558,0.123,2.7581131,-2.4068234,0.064731307,0.1057,2.8511534,20.365313,5,0.55555558,0,25,1,9,6,6,0.66666669,24,0,7.8199911,6.8520303,6.0355339,6.112884,4.8080606,3.8771567,3.0606601,3.115355,0,0,0.73631227,8,0,-0.79952741,-0.32531533,-0.10703796,2.29245,-0.84515697,-0.20086972,-0.037,2.4042115,-0.53164238,-0.10977056,-0.054299999,2.5031786,2.3868651,3.8014922,3.8014922,2.5195954,2.5195954,-2.0260561,0,0.95502883,4.1235113,0,14,14,1,0,10,7.1111112,7,9.0641108,6.368185,6.2069221,5.7721939,2,0,1,0,2.428,-2.2687199,4.2445202,0,1,0,1,0,5,0,0,0,0.5628652,-0.5628652,0.48312059,0.53054273,92.642426,15.808495,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.2,2.1298001,0,7.7454643,34.862103,0,0,35.383869,0,0,94.342026,33.326015,4.0774999,34.862103,0,0,0,0,94.342026,7.7454643,68.709885,26.299999,0.68007702,4.1699252,2.8044541,6.2503233,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,153,8,36 O=C(OC)CCCCCCCCC(=O)OC,Sebacic acid dimethyl ester (8CI),DSSTox2DMolFile,4.0110002,106-79-6,38.997444,1,0,0,1,2,0,0,0,38,0,2,16,10,50.294201,1.3235316,0,0,12,0,0,22,0,0,4,0,0,3.0451083,-2.6912053,-0.248115,0.052962035,2.6473477,-2.5453842,-0.10015584,0.123,2.7987726,-2.4454041,0.04424696,0.1057,2.8926315,29.798553,9,0.60000002,0,37,2,15,9,11,0.73333335,35,0,12.225768,10.289847,8.6568546,8.8115549,7.7019072,5.8400998,4.2071066,4.3164964,0,0,0.78300154,13,0,-0.79985428,-0.41872436,-0.10703796,2.4863021,-0.84546947,-0.28250375,-0.037,2.592591,-0.53185499,-0.13769761,-0.054299999,2.6969979,4.7735901,7.3551273,7.3551273,2.6871312,2.6871312,-2.4048443,0,1.9100583,6.2596502,0,14,14,1,0,16,11.484375,11.324445,14.19264,10.10025,9.895751,8.9593258,4,0,1,0,2.6559999,-2.6351399,6.3833523,0,1,0,1,0,9,0,0,0,1.1257304,-1.1257304,0.2415603,0.26527137,94.850967,31.616989,0,71.316856,0,29.416998,0,0,0,0,0,0,32.141354,0,0.76263744,0.12393368,0.12393368,0.23736253,0.87606633,0.11342885,197.78482,32.141354,32.141354,61.558353,227.20181,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,259.34317,0,0,0,259.34317,0,7,0,0,0,0,0.25,2.4532001,0,15.490929,69.724205,0,0,70.767738,0,0,150.94725,0,6.0967999,69.724205,0,0,0,0,150.94725,15.490929,70.767738,52.599998,0.521222,4.9068904,3.5177269,7.6162524,259.34317,265.80789,27.133842,0,0,0,197.78482,34.424511,27.133842,230.304,632,15,62 BrCC=C,1-Propene 3-bromo-,DSSTox2DMolFile,3.569,106-95-6,11.663965,1,1,0,0,0,0,0,0,9,0,0,4,4,12.164797,1.3516442,0,1,3,0,0,5,0,0,0,0,0,2.0979197,-2.1763546,-0.27846587,0.29026845,2.1493282,-2.1171577,-0.12233604,0.6845305,2.262038,-1.8689816,-0.11634639,0.72995067,2.4897883,6.7560349,1,0.33333334,0,8,1,3,2,1,0.33333334,7,0,3.4142137,3.9555249,1.9915638,2.4142137,1.9142135,2.2052267,0.81649661,1.2071068,0,0,1.2138067,3,0,-0.75126851,-0.27585438,-0.030191822,1.525194,-0.74986428,-0.11874572,0.25913501,1.7067404,-0.43561938,-0.10852583,0.30847117,1.8655493,0.34469199,0.99968499,0.99968499,1.8298653,1.8298653,-1.332059,0,0.693147,2.0562189,0,14,14,1,0,4,3,4,6.2198453,5.5848103,9.6443691,8.684164,0,0,1,0,1.712,-1.1803,2.3144372,1,1,0,1,0,1,0,0,0,0.093504421,-0.093504421,1,0.80876642,0,15.852162,0,0,0,0,0,45.216946,43.624847,0,0,0,0,0,1,0.84858567,0,0,0.1514143,0,104.69395,88.841797,0,0,15.852162,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,104.69395,0,0,0,104.69395,0,2,1,0,0,0,1,1.5673,0,0,0,18.737934,0,0,0,17.643185,0,78.054886,2.3991001,0,0,0,0,0,17.643185,18.737934,78.054886,0,0.95443398,2.5849626,1.4591479,3.4464393,104.69395,95.515205,0,0,0,0,104.69395,0,0,120.977,10,1,10 O=CC=C,Acrylaldehyde,DSSTox2DMolFile,4.8899999,107-02-8,8.7491722,1,1,0,0,1,0,0,0,8,0,1,4,2,11.245112,1.4056391,0,0,3,0,0,4,0,0,1,0,0,2.2246697,-1.9269603,-0.48877037,0.48610681,1.9544506,-1.9256585,-0.40896913,0.5331775,1.9969419,-1.6298164,-0.32021067,0.59968597,2.2589464,5.3308282,1,0.33333334,0,7,2,3,0,1,0.33333334,5,0,3.4142137,2.2700555,1.8618073,2.4142137,1.9142135,0.9772839,0.74158162,1.2071068,0,0,0.73639923,3,0,-0.7142998,-0.35788721,0.047043603,1.4238652,-0.80493128,-0.25952986,0.11075427,1.476094,-0.38420984,-0.17822607,0.14644136,1.7056986,1.6475823,2.28614,2.28614,0.65706819,0.65706819,-0.49758634,0,1.6113318,1.5897776,0,14,14,1,0,4,3,4,2.2755983,1.264896,0.91238397,0.71959877,1,0,1,0,0.70700002,-0.11932,1.713492,1,1,0,1,0,1,0,0,0,0.28314331,-0.28314331,0.82733428,1,45.216946,0,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.55932254,0.1678195,0.1678195,0.44067743,0.8321805,0.27285793,45.216946,13.566921,13.566921,35.625397,67.275421,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,2,1,0,0,0,1,0.37130001,0,0,44.007435,0,0,0,0,17.643185,0,32.100792,1.6260999,23.862217,0,0,0,0,17.643185,0,52.246014,17.07,0.95443398,2.5849626,1.4591479,3.4464393,80.842339,70.657326,13.566921,0,0,0,45.216946,22.058474,13.566921,56.063999,10,1,10 ClCC=C,1-Propene 3-chloro-,DSSTox2DMolFile,2.0599999,107-05-1,10.793965,1,1,0,0,0,0,0,0,9,0,0,4,4,12.164797,1.3516442,0,0,3,1,0,5,0,0,0,0,0,2.0979197,-2.1705258,-0.2921457,0.29060116,2.156095,-2.1255126,-0.12307625,0.62457162,2.2393579,-1.8858255,-0.11790409,0.60210073,2.4506307,5.886035,1,0.33333334,0,8,1,3,2,1,0.33333334,7,0,3.4142137,3.1254573,1.9915638,2.4142137,1.9142135,1.6182803,0.81649661,1.2071068,0,0,0.86666942,3,0,-0.74656659,-0.28859928,-0.029935019,1.5288553,-0.75345081,-0.11884797,0.23674437,1.6780161,-0.4408496,-0.10869925,0.24566795,1.8202057,0.3574419,1.103691,1.103691,1.5029876,1.5029876,-1.0608581,0,0.69314694,1.8608516,0,14,14,1,0,4,3,4,4.7617035,3.8525558,5.7664242,4.5861821,0,0,1,0,1.506,-0.85205001,2.0749462,1,1,0,1,0,1,0,0,0,0.1208444,-0.1208444,1,0.89818931,0,0,18.119701,0,0,0,0,45.216946,0,29.581947,0,0,0,0,1,0.80499381,0,0,0.19500619,0,92.918594,74.798889,0,0,18.119701,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,92.918594,0,0,0,92.918594,0,2,1,0,0,0,1,1.4112,0,0,0,19.183437,0,0,0,17.643185,0,71.249435,2.0917001,0,0,0,0,0,17.643185,19.183437,71.249435,0,0.95443398,2.5849626,1.4591479,3.4464393,92.918594,82.483582,0,0,0,0,92.918594,0,0,76.526001,10,1,10 ClCCO,Ethanol 2-chloro-,DSSTox2DMolFile,1.5829999,107-07-3,9.8359652,1,1,0,0,1,0,0,0,9,1,2,4,3,14.919684,1.6577427,0,0,2,1,0,5,0,0,1,0,0,1.9747449,-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,-0.29475132,0.0055017052,1.6003217,-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,-5.3652702e-006,12.270406,14,1.0000705,3.1985935e-006,4,3,4,5.9130168,5.210916,8.7809477,7.7030582,1,1,1,0,0.15000001,-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 ICCC,Propane 1-iodo-,NIST2DMolFile,2.6099999,107-08-4,15.297551,1,1,0,0,0,0,0,0,11,0,0,4,4,13.647376,1.2406706,0,0,3,0,0,7,1,0,0,0,0,1.9747449,-2.4725337,-0.021937424,0.033841658,2.427561,-2.3691502,0.123,0.4293856,2.5575945,-2.2116594,0.1057,0.58372492,2.7533307,11.242449,1,0.33333334,0,10,0,3,3,1,0.33333334,10,0,3.4142137,4.9496765,2.4142137,2.4142137,1.9142135,2.9999497,1.2071068,1.2071068,0,0,1.6442808,3,0,-0.77699649,-0.18157844,-0.12615834,1.7616029,-0.75409114,-0.037,0.16114827,1.9254647,-0.51790982,-0.054299999,0.19508757,2.1293764,0.31038183,0.43244514,0.43244514,1.963204,1.963204,-1.7480996,0,0,2.6494679,0,14,14,1,0,4,3,4,9.259922,9.4939947,19.263178,21.978415,0,0,1,0,2.3970001,-1.92779,2.9405787,1,1,0,1,0,1,0,0,0,0.074511915,-0.074511915,0.83796436,1,45.216946,16.640049,0,0,0,0,0,0,46.990013,0,0,0,0,0,1,0.43170699,0,0,0.56829304,0,108.84701,46.990013,0,0,61.856995,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,108.84701,0,0,0,108.84701,0,2,1,0,0,0,1,1.8314,0,0,0,17.342474,0,0,0,0,18.868406,90.108025,2.9177999,0,0,0,0,0,18.868406,17.342474,90.108025,0,0.95443398,2.5849626,1.4591479,3.4464393,108.84701,99.09317,0,0,0,0,108.84701,0,0,169.993,10,1,10 N#CCC,Propiononitrile,DSSTox2DMolFile,1.028,107-12-0,9.7139654,1,1,0,0,1,0,0,0,9,0,1,4,2,12.164797,1.3516442,0,0,3,0,0,5,0,1,0,0,0,2.1454687,-2.3065097,-0.16353284,0.16409805,2.3194957,-2.185117,-0.058150809,0.24667931,2.4402523,-2.09795,-0.0082526505,0.29858685,2.5316079,6.1260352,0,0,0,8,0,3,2,1,0.33333334,7,1,3.4142137,2.6543205,2.2071068,2.4142137,1.9142135,1.2842669,1.0606601,1.2071068,0,0,0.68146282,3,0,-0.7351833,-0.24634963,-0.046260197,1.6031742,-0.60991389,-0.14080691,0.039909199,1.7106869,-0.51064861,-0.095888689,0.06724783,1.8047394,1.8674644,2.1810603,2.1810603,0.43227345,0.43227345,-0.47916096,0,1.0982974,1.6727264,0,14,14,1,0,4,3,4,2.483712,1.455552,1.201408,0.90379298,1,0,1,0,0.37900001,-0.17704,1.795324,0,1,0,1,0,1,0,0,0,0.19586289,-0.19586289,0.53833729,1,29.408449,20.299505,15.808495,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.21310012,0,0,0.78689986,0,83.258942,17.742489,0,0,65.516449,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,83.258942,0,0,0,83.258942,0,2,0,0,0,0,1,0.91998398,0,0,0,47.661102,0,0,0,0,18.868406,33.326015,1.5904,0,31.059357,0,16.601746,0,18.868406,0,33.326015,23.790001,0.95443398,2.5849626,1.4591479,3.4464393,83.258942,73.430267,17.742489,0,0,0,45.216946,20.299505,17.742489,55.079998,10,1,10 ClCC#N,Acetonitrile chloro-,DSSTox2DMolFile,3.845,107-14-2,8.1335859,1,1,0,0,1,0,0,0,6,0,1,4,2,11.509775,1.9182959,0,0,2,1,0,2,0,1,0,0,0,2.1454687,-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 OCC=C,2-Propen-1-ol,DSSTox2DMolFile,1.082,107-18-6,10.082758,1,1,0,0,1,0,0,0,10,1,2,4,3,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.0979197,-2.2418518,-0.60879755,0.68654513,2.1893039,-2.284627,-0.57595748,0.57345867,2.1841428,-1.9817137,-0.49203098,0.78903878,2.4434195,6.5592418,1,0.33333334,0,9,1,3,2,1,0.33333334,8,0,3.4142137,2.4387774,1.9915638,2.4142137,1.9142135,1.1327244,0.81649661,1.2071068,0,0,0.73639923,3,0,-0.79350179,-0.36923093,0.11657773,1.5856189,-0.87293148,-0.28173715,-0.00031185264,1.6306678,-0.49279186,-0.21142849,0.21153726,1.8295391,1.3199005,2.4112015,1.2528259,0.42384574,0.42384574,-0.15858616,0,0.69314677,1.636323,0,14,14,1,0,4,3,4,3.1198249,2.0739059,2.2404239,1.6175559,1,1,1,0,0.25799999,0.11577,1.7564926,0,1,0,1,0,1,0,0,0,0.21741393,-0.21741393,0.95836151,0.98973399,15.808495,0,0,0,22.058474,0,0,29.408449,0,0,0,13.566921,0,0,0.55932254,0.53159481,0.1678195,0.44067743,0.46840516,0.27285793,45.216946,42.975372,13.566921,35.625397,37.86697,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,2,0,0,0,0,1,0.1647,25.385227,0,0,20.926258,0,0,0,17.643185,0,32.100792,1.7282799,0,25.385227,0,0,0,17.643185,20.926258,32.100792,20.23,0.95443398,2.5849626,1.4591479,3.4464393,80.842339,70.657326,0,0,0,0,67.275421,0,13.566921,58.079998,10,1,10 OCC#C,Propargyl alcohol,DSSTox2DMolFile,1.926,107-19-7,8.7491722,1,1,0,0,1,0,0,0,8,1,2,4,3,11.245112,1.4056391,0,0,3,0,0,4,0,0,1,0,0,2.1454687,-2.1200471,-0.54935676,0.57727313,2.1027715,-2.2347851,-0.60511261,0.45160675,1.9860568,-1.8860829,-0.40999579,0.71673602,2.3231111,4.372828,0,0,0,7,0,3,2,1,0.33333334,6,1,3.4142137,2.2316706,1.7844571,2.4142137,1.9142135,0.95845628,0.64222854,1.2071068,0,0,0.73639923,3,0,-0.77381158,-0.36201167,0.13983664,1.4072803,-0.87801331,-0.38459817,-0.012131101,1.3462701,-0.48862121,-0.19100738,0.21064097,1.6497681,1.2472941,3.3273697,1.8661482,0.13933891,0.13933891,0.015091513,0,1.0986122,1.5209347,0,14,14,1,0,4,3,4,2.5923128,1.5575041,1.362816,1.0093844,1,1,1,0,-0.097999997,-0.30665001,1.6674269,0,1,0,1,0,1,0,0,0,0.25842434,-0.25842434,1,0.79270816,0,0,0,0,0,22.058474,0,45.216946,0,0,0,13.566921,0,0,0.55932254,0.72714204,0.1678195,0.44067743,0.27285793,0.27285793,45.216946,58.783867,13.566921,35.625397,22.058474,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,2,0,0,0,0,1,-0.38809201,25.385227,0,0,37.956833,31.488184,0,0,0,0,0,1.59188,0,25.385227,0,17.030573,0,0,52.41444,0,20.23,0.95443398,2.5849626,1.4591479,3.4464393,80.842339,70.657326,0,0,0,0,67.275421,0,13.566921,56.063999,10,1,10 O/N=C/C,Acetaldehyde oxime,DSSTox2DMolFile,1.39,107-29-9,8.7559652,1,1,0,0,2,0,0,0,9,1,3,4,1,14.919684,1.6577427,0,0,2,0,0,5,0,1,1,0,0,2.1664503,-2.1476135,-0.25885332,0.34040961,2.1398337,-2.1193218,-0.21200384,0.41454744,2.1949346,-1.8941445,-0.14979099,0.46557179,2.4087148,5.4660349,0,0,0,8,1,3,1,0,0,7,0,3.4142137,2.4717774,1.5773503,1.7071068,1.9142135,1.0355492,0.57735026,0.70710677,0,0,0.85214299,3,0,-0.76327044,-0.26115307,-0.0015843958,1.4859174,-0.77371031,-0.17744711,0.066979088,1.5389631,-0.46716991,-0.11214931,0.10095797,1.7478825,2.8270216,3.4463038,1.1223661,-0.63016158,-0.27224466,0.11165057,0,0.90671337,1.5425439,-0.00054657558,10.262113,14,1.0177515,3.7798913,4,3,4,2.997,1.95075,2.023,1.4615995,2,1,1,0,0.417,0.55432999,1.6047659,0,1,1,1,0,0,0,0,0,0.1603283,-0.1603283,0.65121818,0.62084317,0,29.408449,20.299505,0,0,0,0,0,27.850786,0,0,0,0,0,1,0.3590928,0,0,0.64090717,0,77.558739,27.850786,0,0,49.707954,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,77.558739,0,0,0,77.558739,0,2,0,0,0,0,1,0.46630001,0,0,42.818459,0,0,19.399862,0,0,0,33.326015,1.67948,0,19.399862,25.604103,0,0,0,0,50.540371,32.59,0.95443398,2.5849626,1.4591479,3.4464393,77.558739,63.402504,10.885262,0,0,0,29.408449,20.299505,27.850786,59.068001,10,1,10 O=COC,Formic acid methyl ester,DSSTox2DMolFile,1.502,107-31-3,7.791172,1,1,0,0,1,0,0,0,8,0,1,4,1,12,1.5,0,0,2,0,0,4,0,0,2,0,0,2.0979197,-2.1396053,-0.17719893,0.052953336,2.124404,-2.2183816,-0.059449945,0.123,2.0405142,-1.9142209,0.051313717,0.10650209,2.3404806,7.2468281,0,0,0,7,1,3,1,1,0.33333334,6,0,3.4142137,2.3938468,1.5773503,1.7071068,1.9142135,0.8796528,0,0,0,0,0.89216268,3,0,-0.75196707,-0.32994509,-0.10704666,1.4286143,-0.84417117,-0.23520043,-0.037,1.3576877,-0.48201713,-0.12032104,-0.054299999,1.6316081,2.2811379,3.1531374,3.1531374,0.072910309,0.072910309,-0.033366263,0,0.95519596,1.3972198,0,14,14,1,0,4,3,4,2.997,1.95075,2.023,1.4615995,2,0,1,0,0.162,0.10501,1.4609321,0,1,0,1,0,0,0,0,0,0.54453284,-0.54453284,0.66069078,0.53498304,0,0,0,35.658428,0,0,28.308455,0,0,0,0,0,16.070677,0,0.44552121,0.20078918,0.20078918,0.55447882,0.79921079,0.35368961,35.658428,16.070677,16.070677,44.379131,63.966885,28.308455,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.03756,0,0,0,80.03756,0,2,0,0,0,0,0.5,-0.21080001,0,0,57.065178,0,0,35.383869,0,0,0,0,1.3073,34.862103,0,0,0,0,0,0,57.586941,26.299999,0.95443398,2.5849626,1.4591479,3.4464393,80.03756,62.791241,13.566921,0,0,0,35.658428,30.81221,13.566921,60.051998,10,1,10 OC(CC(O)C)(C)C,2 4-Pentanediol 2-methyl-,DSSTox2DMolFile,1.0470001,107-41-5,21.499102,1,1,0,0,2,0,0,0,22,2,4,8,6,27.294752,1.2406706,0,0,6,0,0,14,0,0,2,0,0,3.3889241,-2.674355,0.025443064,0.094623096,2.6609564,-2.6892688,-0.10277617,0.123,2.6672611,-2.4435658,0.1057,0.16924109,2.8870194,15.304898,2,0.2857143,0,21,0,7,4,2,0.2857143,21,0,6.7844572,5.678884,4.7844572,4.7844572,3.4165022,2.8209577,2.3391519,2.3391519,1,1,0.78055644,4,0,-0.80468118,-0.16286762,-0.1282468,2.3006232,-0.87616736,-0.27101329,-0.037,2.3245971,-0.52981681,-0.054299999,-0.047758494,2.500798,2.6733797,4.1610994,1.9862124,0.53060621,0.53060621,-0.39509982,0,0,3.2563384,0,14,14,1,0,8,2.52,7.1999998,8,2.52,7.1999998,2.52,2,2,1,0,0.67500001,-0.36886001,3.2295461,0,1,0,1,0,2,0,0,0,0.4486489,-0.4486489,0.34446582,0.50281376,88.225349,15.808495,0,8.458519,0,0,0,0,0,0,0,27.133842,0,0,0.805668,0.19433202,0.19433202,0.19433202,0.805668,0,112.49236,27.133842,27.133842,27.133842,112.49236,0,0.5,1,0,0,0,0,1,0,0,0,1,0,139.62621,0,0,0,139.62621,0,2,0,0,0,0,1,0.52819997,50.770454,0,6.4686494,0,0,0,0,0,18.868406,99.978043,3.2595601,0,50.770454,0,6.4686494,0,18.868406,0,99.978043,40.459999,0.75787848,3.8073549,1.9505627,5.6538725,139.62621,133.32027,0,0,0,0,112.49236,0,27.133842,118.17599,66,5,34 ClCC(=O)OC(C)(C)C,Acetic acid chloro- 1 1-dimethylethyl ester,NIST2DMolFile,3.8540001,107-59-5,21.678722,1,1,0,0,1,0,0,0,20,0,1,9,6,30.875038,1.543752,0,0,6,1,0,11,0,0,2,0,0,3.4938622,-2.5989635,-0.030816581,0.04410037,2.5902991,-2.5952647,0.123,0.2014233,2.6158221,-2.3679862,0.1057,0.3031517,2.8204291,15.319277,1,0.125,0,19,1,8,2,3,0.375,18,0,7.4915638,6.6574969,4.7071066,4.7844572,3.9545071,3.2677095,1.8535534,1.9082483,0,0,0.89544225,5,0,-0.77496201,-0.1900543,-0.12825458,2.1726336,-0.89145184,-0.10966852,-0.037,2.2065418,-0.52506447,-0.054299999,0.031687006,2.3866541,2.6475861,3.5286596,3.5286596,1.6490109,1.6490109,-1.5977644,0,0.95533532,3.6194069,0,14,14,1,0,9,3.2396693,5.8775511,9.5161686,3.4515326,6.3074746,3.6494851,2,0,1,0,1.823,-1.74562,3.737572,1,1,0,1,0,2,0,0,0,0.67056316,-0.67056316,0.43012452,0.45526823,88.225349,0,0,18.119701,0,14.708499,0,0,0,29.581947,0,0,13.566921,2.503756,0.81536871,0.27385083,0.096401215,0.18463129,0.72614914,0.088230081,135.927,45.652622,16.070677,30.779177,121.05355,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,166.70618,0,0,0,166.70618,0,3,1,0,0,0,0.55555558,1.5669,0,7.7454643,34.862103,19.183437,0,0,0,0,0,139.12669,3.6565001,34.862103,0,0,0,0,0,26.928902,139.12669,26.299999,0.71696228,4,2.2223804,6.0001936,166.70618,155.80792,13.566921,0,0,0,135.927,17.212255,13.566921,150.605,94,7,38 BrCCC(C)C,1-bromo-3-methylbutane,NIST2DMolFile,3.25,107-82-4,19.184723,1,1,0,0,0,0,0,0,17,0,0,6,6,19.823481,1.166087,0,1,5,0,0,11,0,0,0,0,0,2.6272149,-2.6408527,-0.024468606,0.034655452,2.58283,-2.5356958,0.123,0.41492987,2.6986742,-2.3882136,0.1057,0.43416977,2.8442757,13.315277,2,0.40000001,0,16,0,5,4,2,0.40000001,16,0,4.9915638,5.9555249,3.9915638,3.9915638,2.7700555,3.451679,2.0629489,2.0629489,0,0,1.0557353,4,0,-0.7985301,-0.18400645,-0.12534454,2.1092129,-0.75671351,-0.037,0.094794087,2.2412314,-0.53189683,-0.054299999,0.10245956,2.350683,0.35057968,0.8643347,0.8643347,2.8320012,2.8320012,-1.9765136,0,0,3.0417514,0,14,14,1,0,6,3.2,5.3333335,9.0577278,5.2807126,9.592474,7.9718766,0,0,1,0,2.8050001,-2.24349,3.2536254,1,1,0,1,0,2,0,0,0,0.080782481,-0.080782481,0.83701205,1,76.833931,15.852162,0,0,0,0,0,0,43.624847,0,0,0,0,0,1,0.32003921,0,0,0.67996079,0,136.31094,43.624847,0,0,92.686096,0,0.5,1,0,0,0,0,1,0,0,0,1,0,136.31094,0,0,0,136.31094,0,2,1,0,0,0,1,2.4274001,0,0,0,18.737934,4.4107962,0,0,0,18.868406,112.60612,3.3248999,0,0,4.4107962,0,0,18.868406,18.737934,112.60612,0,0.85240519,3.321928,1.9086127,4.7417293,136.31094,132.57014,0,0,0,0,136.31094,0,0,151.047,32,3,20 NCCC(C)C,1-Butanamine 3-methyl-,NIST2DMolFile,2.4230001,107-85-7,18.56831,1,1,0,0,1,0,0,0,19,1,2,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,2.6272149,-2.6635582,0.023233742,0.11821336,2.5927415,-2.6940389,0.123,0.2142,2.6859038,-2.4094586,0.096270002,0.1057,2.8461432,13.551691,2,0.40000001,0,18,0,5,4,2,0.40000001,18,0,4.9915638,4.5689139,3.9915638,3.9915638,2.7700555,2.4711971,2.0629489,2.0629489,0,0,0.67033398,4,0,-0.84107077,-0.13676625,-0.041786648,2.1667943,-1.3632466,-0.037,0.054200001,2.2422872,-0.53249478,-0.063730001,-0.054299999,2.3837407,2.0631015,1.2511891,0.55056393,-1.7176992,1.4383467,-0.9343673,0,0,2.7736895,0.99930966,14,3.8393693,1.0057311,4.3390727,6,3.2,5.3333335,6,3.2,5.3333335,3.2,1,2,1,0,1.1289999,-0.84131998,2.8075774,0,1,0,1,0,2,0,0,0,0.13138734,-0.13138734,0.83194047,1,76.833931,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.15444915,0,0,0.84555084,0,114.87593,17.742489,0,0,97.133438,0,0.5,1,0,0,0,0,1,0,0,0,1,0,114.87593,0,0,0,114.87593,0,2,0,0,0,0,1,0.99119997,32.897186,0,0,18.439579,4.4107962,0,0,0,18.868406,66.652031,2.85094,0,0,4.4107962,0,32.897186,18.868406,18.439579,66.652031,26.02,0.85240519,3.321928,1.9086127,4.7417293,114.87593,110.48521,0,0,0,0,97.133438,0,17.742489,87.166,32,3,20 O=C/C=C(\C)/C,Crotonaldehyde 3-methyl- (8CI),DSSTox2DMolFile,3.0899999,107-86-8,14.936344,1,1,0,0,1,0,0,0,14,0,1,6,4,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.7546189,-2.3506231,-0.10384417,0.027437381,2.2985644,-2.1978791,1.1429508e-005,0.13287711,2.4573336,-2.0807164,0.059313506,0.18138364,2.5791125,9.7036562,1,0.2,0,13,2,5,2,1,0.2,11,0,4.9915638,4.0629487,3.6547005,3.9915638,2.7700555,1.8577107,1.6220084,2.0629489,0,0,0.70608479,4,0,-0.77035612,-0.23027551,-0.13256262,1.8477473,-0.80512893,-0.15086645,-0.037,1.9656621,-0.48285246,-0.084602691,-0.023864947,2.1078408,1.6475134,2.3847907,2.3847907,1.6860391,1.6860391,-1.1983259,0,1.6113313,2.498549,0,14,14,1,0,6,3.2,5.3333335,4.2896795,2.1016474,3.2082205,1.5025655,1,0,1,0,0.85900003,-0.78012002,2.6271863,1,1,1,1,0,1,0,0,0,0.32347757,-0.32347757,0.722179,0.87537771,74.625397,0,0,0,22.058474,0,0,2.2085397,0,0,0,0,13.566921,0,0.68321532,0.14027703,0.12063847,0.31678471,0.85972297,0.19614623,76.833931,15.77546,13.566921,35.625397,96.683868,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.1515,0,0,44.007435,0,0,3.185575,0,17.643185,0,66.652031,2.5495,23.862217,0,0,3.185575,0,17.643185,0,86.797249,17.07,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,84.117996,32,3,20 O=C(CCC)C,2-Pentanone,DSSTox2DMolFile,1.778,107-87-9,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.6925194,-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 OC(CCO)C,1 3-Butanediol,DSSTox2DMolFile,0.699,107-88-0,15.31193,1,1,0,0,2,0,0,0,16,2,4,6,4,20.78072,1.298795,0,0,4,0,0,10,0,0,2,0,0,2.6272149,-2.5707889,-0.48972023,0.60529709,2.5557151,-2.6003366,-0.55416685,0.48160067,2.548562,-2.3443968,-0.40472648,0.67356396,2.7755771,10.93207,2,0.40000001,0,15,0,5,4,2,0.40000001,15,0,4.9915638,3.8859911,2.9915638,2.9915638,2.7700555,2.0600252,1.4855986,1.4855986,1,1,0.83147281,4,0,-0.80154449,-0.33475161,0.10483803,2.0280142,-0.87529218,-0.350685,-0.0087230802,2.029259,-0.528391,-0.21527819,0.15965292,2.2227206,2.6429152,4.1097689,1.8639519,0.0058476515,0.0058476515,0.099199377,0,0,2.3475671,0,14,14,1,0,6,3.2,5.3333335,6,3.2,5.3333335,3.2,2,2,1,0,-0.19400001,0.28556001,2.3841581,0,1,0,1,0,2,0,0,0,0.44339526,-0.44339526,0.41660452,0.50307184,29.408449,15.808495,0,30.516994,0,0,0,0,0,0,0,27.133842,0,0,0.73622602,0.26377395,0.26377395,0.26377395,0.73622602,0,75.73394,27.133842,27.133842,27.133842,75.73394,0,0.5,1,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,2,0,0,0,0,1,-0.25040001,50.770454,0,6.4686494,20.926258,0,0,0,0,18.868406,33.326015,2.3383601,0,50.770454,0,6.4686494,0,18.868406,20.926258,33.326015,40.459999,0.85240519,3.321928,1.9086127,4.7417293,102.86778,96.26532,0,0,0,0,75.73394,0,27.133842,90.122002,32,3,20 O=C(O)CCC,Butanoic acid,DSSTox2DMolFile,2.428,107-92-6,13.978344,1,1,0,0,2,0,0,0,14,2,4,6,3,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.6925194,-2.4846585,-0.33637732,0.31051433,2.4886112,-2.397722,-0.2771925,0.30315477,2.5941319,-2.2585042,-0.16738452,0.4229137,2.714946,9.7036562,2,0.40000001,0,13,1,5,3,2,0.40000001,12,0,4.9915638,3.7696755,2.9142137,2.9915638,2.7700555,1.9883912,1.5606601,1.615355,0,0,0.83147281,4,0,-0.77128524,-0.34984362,0.017575616,1.9215736,-0.87249523,-0.24039502,0.012818877,1.9934061,-0.52251607,-0.17452,0.11833529,2.1250846,2.2723162,4.612402,1.8064067,0.40453914,0.48276514,-0.42399183,0,0.95450306,2.305898,-0.99011242,4.9994059,14,1.0570525,2.7521799,6,3.2,5.3333335,5.03652,2.57372,4.1069999,2.1604321,2,1,1,0,0.838,-0.31073001,2.3436387,0,1,0,1,0,2,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,45.216946,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.72512853,0.26377395,0.13188697,0.2748715,0.73622602,0.14298451,74.592361,27.133842,13.566921,28.275419,75.73394,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,2,0,0,0,0,0,0.87110001,0,7.7454643,23.862217,25.385227,0,0,0,0,37.736813,33.326015,2.25438,23.862217,0,25.385227,0,0,37.736813,7.7454643,33.326015,37.299999,0.85240519,3.321928,1.9086127,4.7417293,102.86778,96.26532,0,0,0,0,61.02544,14.708499,27.133842,88.105995,32,3,20 O=C(O)/C=C/C,2-Butenoic acid (E)- (9CI),NIST3DMolFile,2.4549999,107-93-7,12.644758,1,1,0,0,2,0,0,0,12,2,4,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.7579987,-2.2028265,-0.54600632,0.51824242,2.1782057,-2.11537,-0.47828209,0.52247787,2.3071353,-1.9424934,-0.36083984,0.6525715,2.4496603,7.517242,1,0.2,0,11,2,5,1,1,0.2,9,0,4.9915638,3.5101624,2.6547005,2.9915638,2.7700555,1.6270897,1.1993587,1.615355,0,0,0.83147281,4,0,-0.75032657,-0.41050562,0.084444918,1.6956071,-0.87127036,-0.30872056,0.086298697,1.7649165,-0.47855476,-0.21062715,0.19405988,1.9474977,2.3011081,4.5128751,1.7171167,0.54424059,0.69647151,-0.60065567,0,1.8559687,2.2571077,-0.99311125,4.8411417,14,1.0420148,2.967629,6,3.2,5.3333335,4.2896795,2.1016474,3.2082205,1.5025655,2,1,1,0,0.565,-0.41301,2.304913,0,1,1,1,0,1,0,0,0,0.42116731,-0.42116731,0.76950657,0.60930651,29.408449,15.808495,0,0,0,0,14.708499,15.808495,0,13.566921,0,0,13.566921,0,0.72512853,0.41745177,0.13188697,0.2748715,0.58254826,0.14298451,74.592361,42.942337,13.566921,28.275419,59.925442,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,2,0,0,0,0,0.33333334,0.64709997,0,7.7454643,23.862217,25.385227,0,0,0,35.286369,0,33.326015,2.2449801,23.862217,0,25.385227,0,0,35.286369,7.7454643,33.326015,37.299999,0.85240519,3.321928,1.9086127,4.7417293,102.86778,96.26532,0,0,0,0,61.02544,14.708499,27.133842,86.089996,32,3,20 ClCCC(=O)O,Propanoic acid 3-chloro-,DSSTox2DMolFile,2.668,107-94-8,12.397965,1,1,0,0,2,0,0,0,11,2,4,6,3,19.68922,1.789929,0,0,3,1,0,5,0,0,2,0,0,2.6925194,-2.3257806,-0.36770943,0.31394339,2.4143836,-2.3794458,-0.27910507,0.45171884,2.3972683,-2.1087797,-0.1676233,0.53015387,2.6372952,6.8440351,2,0.40000001,0,10,1,5,3,2,0.40000001,9,0,4.9915638,3.903569,1.9142135,1.9915638,2.7700555,2.0830681,0.85355341,0.90824831,0,0,1.0707681,4,0,-0.70625675,-0.39023697,0.022262059,1.7547401,-0.8729127,-0.27847031,0.17400283,1.7710546,-0.48669991,-0.17517926,0.23180746,1.9788853,2.5709243,4.9882889,2.1472952,0.38055912,0.45602408,-0.55341148,0,0.95453483,2.2561424,-0.9992013,3.9027259,14,1.0065162,4.2521663,6,3.2,5.3333335,6.5457029,3.5619636,6.0562639,3.885926,2,1,1,0,0.43700001,-0.23357999,2.370579,1,1,0,1,0,2,0,0,0,0.52397269,-0.52397269,0.57781047,0.4991723,0,0,33.928196,0,0,0,14.708499,0,0,43.148869,0,0,13.566921,0,0.73161125,0.53834313,0.12877648,0.26838875,0.46165684,0.13961227,77.077065,56.71579,13.566921,28.275419,48.636696,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,105.35249,0,0,0,105.35249,0,2,1,0,0,0,0.16666667,0.69989997,0,7.7454643,23.862217,44.568665,0,0,0,0,18.868406,39.148643,2.2972801,23.862217,0,25.385227,0,0,18.868406,26.928902,39.148643,37.299999,0.85240519,3.321928,1.9086127,4.7417293,105.35249,96.644638,0,0,0,0,63.510143,14.708499,27.133842,108.52399,32,3,20 O=[N+]([O-])CCC,Propane 1-nitro-,DSSTox2DMolFile,2.01,108-03-2,12.651551,1,1,0,0,0,0,0,0,13,0,0,6,4,21.699345,1.6691804,0,0,3,0,0,7,0,1,2,0,0,2.6925194,-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,-0.0019842451,9.7015419,14,1.0145793,0.0011911141,6,3.2,5.3333335,4.9164119,2.4969399,3.9591441,2.0459974,3,0,1,0,1.142,-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 O=C(OC=C)C,Acetic acid ethenyl ester,DSSTox2DMolFile,2.141,108-05-4,12.644758,1,1,0,0,1,0,0,0,12,0,1,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.7259755,-2.1520064,-0.35550198,0.29327071,2.2255025,-2.1811678,-0.28333294,0.31221306,2.2155523,-1.9295164,-0.14113572,0.38457388,2.4460144,9.4332418,0,0,0,11,2,5,1,2,0.40000001,9,0,4.9915638,3.6009536,2.784457,3.284457,2.7700555,1.5521989,0.90824831,1.2844571,0,0,0.80165303,4,0,-0.73564643,-0.36251917,-0.013060428,1.6574668,-0.82995504,-0.26944754,0.015958225,1.6821549,-0.46897197,-0.16261734,0.069576778,1.8892281,2.2039661,3.1055715,3.1055715,0.84265304,0.84265304,-0.76468092,0,1.8216211,2.252496,0,14,14,1,0,6,3.2,5.3333335,4.2896795,2.1016474,3.2082205,1.5025655,2,0,1,0,0.42699999,-0.17752001,2.3160627,1,1,0,1,0,1,0,0,0,0.53779566,-0.53779566,0.51456243,0.50938302,29.408449,0,51.466923,0,0,14.708499,0,0,0,0,0,0,16.070677,0,0.72433567,0.14393213,0.14393213,0.27566433,0.8560679,0.1317322,80.875374,16.070677,16.070677,30.779177,95.58387,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,111.65455,0,0,0,111.65455,0,2,1,0,0,0,0.5,0.69300002,0,7.7454643,34.862103,0,0,0,0,19.701038,0,65.426811,2.1963,34.862103,0,0,0,0,19.701038,7.7454643,65.426811,26.299999,0.85240519,3.321928,1.9086127,4.7417293,111.65455,99.846184,13.566921,0,0,0,80.875374,17.212255,13.566921,86.089996,32,3,20 O=C(CC(C)C)C,2-Pentanone 4-methyl-,DSSTox2DMolFile,1.7920001,108-10-1,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.9953787,-2.6064346,0.023243632,0.034395758,2.5811751,-2.5233707,0.123,0.123,2.6719556,-2.3646882,0.1057,0.1057,2.8272371,14.076484,2,0.33333334,0,18,1,6,4,2,0.33333334,17,0,5.8618073,5.1927052,4.7844572,4.8618073,3.1258976,2.6206264,2.4165022,2.5485475,0,0,0.6976012,4,0,-0.78901267,-0.13675636,-0.12560424,2.1607177,-0.8113308,-0.037,-0.037,2.2394176,-0.53048784,-0.054299999,-0.054299999,2.3784072,1.6568246,2.4672601,2.4672601,1.7274432,1.7274432,-1.2859603,0,0.68980455,2.9990313,0,14,14,1,0,7,3.0612245,6,6.0467501,2.569653,4.8770623,2.2197213,1,0,1,0,1.372,-1.16882,3.0876813,0,1,0,1,0,2,0,0,0,0.2960476,-0.2960476,0.51034367,1,61.02544,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,2,1,0,0,0,1,1.6215,0,5.6876111,23.862217,0,4.4107962,0,0,0,18.868406,99.978043,3.0136001,23.862217,0,4.4107962,0,0,18.868406,5.6876111,99.978043,17.07,0.80309099,3.5849626,1.956067,5.2303886,128.26782,126.23975,13.566921,0,0,0,106.24239,8.458519,13.566921,100.161,48,4,26 O=C(OC(C)C)C,Acetic acid 1-methylethyl ester,DSSTox2DMolFile,1.41,108-21-4,17.07193,1,1,0,0,1,0,0,0,17,0,1,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.9953787,-2.503562,-0.11574095,0.033023108,2.4926121,-2.5039597,-0.0016654878,0.123,2.5123606,-2.2758627,0.071931675,0.1057,2.7184925,13.80607,1,0.16666667,0,16,1,6,2,2,0.33333334,15,0,5.8618073,4.893847,4.0773501,4.1547008,3.1258976,2.298651,1.6547005,1.7320508,0,0,0.77764767,4,0,-0.77095675,-0.25416297,-0.12697689,1.9961916,-0.84544313,-0.17212789,-0.037,2.0199471,-0.52208191,-0.095695846,-0.054299999,2.2019773,2.4090102,3.571511,3.571511,0.73744375,0.73744375,-0.75963891,0,0.95514542,2.76037,0,14,14,1,0,7,3.0612245,6,6.0467501,2.569653,4.8770623,2.2197213,2,0,1,0,0.98799998,-0.66048998,2.7998528,0,1,0,1,0,1,0,0,0,0.56810653,-0.56810653,0.47934145,0.53489554,58.816898,0,37.86697,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,2,0,0,0,0,0.5714286,0.95789999,0,7.7454643,41.330753,0,0,0,0,0,0,99.978043,2.6902001,34.862103,0,0,6.4686494,0,0,7.7454643,99.978043,26.299999,0.80309099,3.5849626,1.956067,5.2303886,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,102.133,48,4,26 O=C(OC(=C)C)C,1-Propen-2-ol acetate,DSSTox2DMolFile,2.5109999,108-22-5,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,3.0375342,-2.2579415,-0.14785694,0.14947382,2.2778165,-2.2235892,-0.060943741,0.19319502,2.3436713,-2.0131962,-0.011654856,0.25986046,2.5183065,11.619656,1,0.16666667,0,14,2,6,1,2,0.33333334,12,0,5.8618073,4.5236034,3.7071068,4.1547008,3.1258976,1.9659258,1.3535534,1.7320508,0,0,0.77764767,4,0,-0.74583465,-0.25015926,-0.10295074,1.8188493,-0.8300097,-0.16122687,-0.037,1.8822989,-0.48043668,-0.11066805,0.0062814914,2.0536735,2.2249436,3.2448075,3.2448075,1.0721935,1.0721935,-1.0116351,0,1.8217331,2.7068965,0,14,14,1,0,7,3.0612245,6,5.2939663,2.188612,4.0234241,1.6552054,2,0,1,0,1.09,-0.48368001,2.7532809,0,1,0,1,0,1,0,0,0,0.54419649,-0.54419649,0.50786567,0.51513344,29.408449,37.86697,29.408449,0,0,14.708499,0,0,0,0,0,0,16.070677,0,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,2,1,0,0,0,0.5714286,1.0831,0,7.7454643,34.862103,0,0,5.2434282,0,0,0,98.752823,2.658,34.862103,0,0,5.2434282,0,0,7.7454643,98.752823,26.299999,0.80309099,3.5849626,1.956067,5.2303886,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,100.117,48,4,26 O=C1OC(C)CC1,2(3H)-Furanone dihydro-5-methyl-,DougDB3DMolFile,1.431,108-29-2,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.2873511,-2.490108,-0.34807903,0.23026347,2.6500552,-2.4675281,-0.27937382,0.27848735,2.6623466,-2.2775416,-0.13022524,0.31981674,2.8733454,11.619656,0,0,0,15,1,7,1,0,0,14,0,5.276021,4.3080606,3.4915638,3.5689142,3.2876937,2.4831026,1.839152,1.8938469,1,1,0.83396989,4,0,-0.7733767,-0.36560559,-0.052507225,2.125181,-0.85454166,-0.27843648,0.0067978767,2.1452012,-0.52807552,-0.16865368,0.030603385,2.33041,2.3866205,3.4102986,3.4102986,0.2529096,0.2529096,-0.63364077,0,0.95507318,2.5905302,0,14,14,1,0,5.1428571,1.8518518,1.1851852,4.4425101,1.5544815,0.96337038,0.98654282,2,0,1,0,0.699,-0.55844998,2.6186728,0,1,5,1,1,0,0,0,0,0.56811619,-0.56811619,0.47853905,0.53488022,45.216946,15.808495,8.458519,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.69301599,0.16028501,0.16028501,0.30698398,0.839715,0.14669898,69.483955,16.070677,16.070677,30.779177,84.192459,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,100.26314,0,0,0,100.26314,0,2,1,1,0,0,0,0.7119,0,7.7454643,41.330753,0,0,0,0,0,37.736813,33.326015,2.4788001,34.862103,0,0,6.4686494,0,37.736813,7.7454643,33.326015,26.299999,0.86312056,3.8073549,1.7170408,5.2595143,100.26314,110.37928,13.566921,0,0,0,69.483955,17.212255,13.566921,100.117,41,4,32 Oc1cc(C)ccc1,Phenol 3-methyl-,DSSTox2DMolFile,2.9200001,108-39-4,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3050578,-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,-0.0026222083,9.5801926,14,1.0183712,0.0015653213,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,1,1,1,0,1.933,-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 Clc1cc(O)ccc1,Phenol 3-chloro-,DSSTox2DMolFile,3.8699999,108-43-0,16.875965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,1,0,0,2.3050578,-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 Nc1cc(C)ccc1,Benzenamine 3-methyl-,DSSTox2DMolFile,2.72,108-44-1,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3050578,-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 Oc1cc(O)ccc1,1 3-Benzenediol,DSSTox2DMolFile,2.3499999,108-46-3,16.164759,1,1,0,0,2,0,6,0,14,2,4,8,6,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.3050578,-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,-0.27356306,0.3212254,2.1847968,1.7215518,4.9430375,1.2960355,0.87958956,0.87898666,-0.93561196,0,3.4368148,3.0384791,-0.0073559778,9.1301527,14,1.0444216,0.0044015832,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,2,2,1,0,1.327,-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 Cc1nccc(C)c1,Pyridine 2 4-dimethyl-,DougDB3DMolFile,2.3499999,108-47-4,19.421137,1,1,0,0,1,0,6,0,17,0,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3050578,-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 Cc1nc(C)ccc1,Pyridine 2 6-dimethyl-,DougDB3DMolFile,2.1900001,108-48-5,19.421137,1,1,0,0,1,0,6,0,17,0,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3050578,-2.2817805,-0.33849359,0.37189743,2.2511251,-2.1789312,-0.25111282,0.4444584,2.3631175,-2.0109527,-0.20861734,0.54332513,2.5295877,11.158863,0,0,6,17,0,8,1,0,0,11,0,5.9831276,5.1792645,4.7320509,5.276021,3.7876937,2.6912305,2.2440169,2.9711971,0,0,0.69027025,4,0,-0.75741124,-0.2970081,-0.027235497,2.0093806,-0.73507833,-0.19694334,0.045792125,2.1236737,-0.4846575,-0.13619323,0.090064123,2.2867928,2.1425908,2.2418628,2.2418628,1.086055,1.4959893,-1.6245731,0,3.0630126,3.4144113,0.62019551,14,6.7870317,1.9424855,0.57714629,6.125,2.52,1.8,4.2847099,1.6582423,1.1215943,0.88813591,1,0,1,0,1.5338,-0.75352001,3.4872971,0,1,6,1,1,0,0,0,0,0.25395951,-0.25395951,0.23219785,1,47.425484,72.216003,0,0,0,0,0,0,0,0,0,0,5.6825762,0,0.95465696,0.045343056,0.045343056,0.045343056,0.95465696,0,119.64149,5.6825762,5.6825762,5.6825762,119.64149,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,125.32406,0,0,0,125.32406,0,3,0,1,0,0,0.75,1.69844,0,16.78553,0,0,5.513495,0,0,52.929554,0,66.652031,3.3710999,0,16.78553,0,5.513495,0,52.929554,0,66.652031,12.89,0.8112781,4,1.892153,5.6637831,125.32406,142.09508,5.6825762,0,0,0,119.64149,0,5.6825762,107.156,61,7,36 O=C(OC)CC(=O)OC,Propanedioic acid dimethyl ester,DSSTox2DMolFile,1.7130001,108-59-8,17.342344,1,1,0,0,2,0,0,0,17,0,2,9,3,25.877228,1.5221899,0,0,5,0,0,8,0,0,4,0,0,3.270499,-2.2790771,-0.24768637,0.052962169,2.4049861,-2.3968716,-0.10028689,0.123,2.2799191,-2.0642073,0.044223562,0.1057,2.6033223,14.493656,2,0.25,0,16,2,8,2,4,0.5,14,0,7.276021,5.3400998,3.7071068,3.8618073,4.2019072,2.3401,0.70710677,0.81649661,0,0,0.91136521,6,0,-0.75474113,-0.421754,-0.10703783,1.917783,-0.84971815,-0.28363281,-0.037,1.8233134,-0.48602283,-0.13817486,-0.054299999,2.1183326,4.4845986,5.8923092,5.8923092,0.25342193,0.25347456,-0.61400455,0,1.9105101,3.079011,-0.00087609823,10.007103,10.971738,1.0089086,0.00064976444,9,4.8395061,4.5,7.1872501,3.7420247,3.3716249,2.9883184,4,0,1,0,-0.083999999,-0.2888,3.0888095,0,1,0,1,0,2,0,0,0,1.1238041,-1.1238041,0.25105157,0.26538038,0,0,0,87.125351,0,29.416998,0,0,0,0,0,0,32.141354,0,0.58597779,0.21617267,0.21617267,0.41402218,0.7838273,0.19784951,87.125351,32.141354,32.141354,61.558353,116.54235,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,148.6837,0,0,0,148.6837,0,3,0,0,0,0,0.44444445,-0.2775,0,15.490929,69.724205,0,0,70.767738,0,0,18.868406,0,2.8649001,69.724205,0,0,0,0,18.868406,15.490929,70.767738,52.599998,0.71696228,4,2.3910611,5.9839816,148.6837,136.11557,27.133842,0,0,0,87.125351,34.424511,27.133842,132.11499,100,8,34 O=C(OCC)CC(C)C,Butyric acid 3-methyl- ethyl ester (6CI 7CI 8CI),NIST3DMolFile,2.277,108-64-5,23.259102,1,1,0,0,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,3.1777096,-2.5957303,-0.14582659,0.049822699,2.5827625,-2.5309634,-0.018771477,0.123,2.6634302,-2.3614917,0.066795476,0.1057,2.8166437,18.178898,3,0.375,0,22,1,8,3,4,0.5,21,0,7.276021,6.3080606,5.4915638,5.5689139,4.1639023,3.3205323,2.6236091,2.678304,0,0,0.74680591,6,0,-0.78653383,-0.30048013,-0.1101773,2.2070746,-0.84535563,-0.19147815,-0.037,2.2612355,-0.53099972,-0.10546046,-0.054299999,2.4150221,2.4033847,3.6634943,3.6634943,1.7702227,1.7702227,-1.4350092,0,0.95509082,3.6691339,0,14,14,1,0,9,4.8395061,5.8775511,8.0597343,4.2673211,5.1055713,3.821497,2,0,1,0,1.801,-1.56549,3.7405605,0,1,0,1,0,3,0,0,0,0.56559962,-0.56559962,0.48064977,0.53281057,90.433891,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.33333334,1.5956,0,7.7454643,34.862103,20.926258,4.4107962,0,0,0,18.868406,99.978043,3.6087999,34.862103,0,4.4107962,0,0,18.868406,28.671722,99.978043,26.299999,0.71696228,4,2.4313922,5.9750462,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,130.187,102,7,34 Nc1cc(C)cc(C)c1,Benzenamine 3 5-dimethyl-,DSSTox2DMolFile,2.6400001,108-69-0,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.4033213,-2.3509622,0.0078875078,0.10145416,2.2836816,-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 Clc1cc(Cl)cc(Cl)c1,Benzene 1 3 5-trichloro-,DSSTox2DMolFile,3.8699999,108-70-3,19.10038,0,0,1,1,0,0,6,0,12,0,0,9,9,18,1.5,0,0,6,3,0,3,0,0,0,0,0,2.4033213,-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 Oc1cc(O)cc(O)c1,1 3 5-Benzenetriol,NIST3DMolFile,1.74,108-73-6,16.966759,1,1,0,0,3,0,6,0,15,3,6,9,6,22.828922,1.5219281,0,0,6,0,0,6,0,0,3,0,0,2.4033213,-2.177753,-1.0150869,0.98987037,2.1598094,-1.9750819,-0.97846073,0.88805085,2.4253383,-1.870653,-0.82157677,1.1517563,2.4630837,6.5592418,0,0,6,15,0,9,0,0,0,9,0,6.8533711,4.5736914,3.2320509,3.8533711,4.1815405,2.4028711,1.7320508,2.4494898,0,0,0.90677625,4,0,-0.76291806,-0.55474633,0.29286933,1.9393755,-0.76453787,-0.40593895,0.17370628,2.1732485,-0.43065318,-0.31138712,0.39380601,2.221756,2.5553813,6.7367167,1.1694759,0.41144186,0.40981337,-0.65074074,0,3.6196735,3.2431288,-0.015899366,8.7917185,14,1.08505,0.009554158,7.1111112,2.7222223,2,5.2900672,1.9397933,1.3662045,1.1401819,3,3,1,0,1.0930001,-0.29903001,3.1457329,0,1,6,1,1,0,0,0,0,0.56944865,-0.56944865,0.2370801,0.33333334,0,47.425484,25.375559,0,0,0,0,0,0,0,40.700764,0,0,0,1,0.35859132,0,0,0.64140868,0,113.50181,40.700764,0,0,72.801041,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,113.50181,0,0,0,113.50181,0,3,0,1,0,0,1,0.80339998,76.155678,0,0,0,0,0,0,52.929554,0,15.730285,3.14364,0,76.155678,0,15.730285,0,52.929554,0,0,60.689999,0.7642045,4.1699252,1.9591479,6.0257225,113.50181,132.40642,0,0,0,0,72.801041,0,40.700764,126.111,84,9,42 Cc1ccccc1,Benzene methyl-,DSSTox2DMolFile,3.25,108-88-3,17.654345,1,1,0,0,0,0,6,0,15,0,0,7,7,14.951875,0.99679166,0,0,7,0,0,8,0,0,0,0,0,2.2149367,-2.2771544,-0.56293941,0.62065506,2.2125566,-2.1165175,-0.45844588,0.72257251,2.374078,-1.9832569,-0.42775959,0.76281023,2.5191238,8.745656,0,0,6,15,0,7,1,0,0,9,0,5.112884,4.3867512,4.3867512,5.112884,3.3938468,2.4106836,2.4106836,3.3938468,0,0,0.6482805,4,0,-0.76475024,-0.35698646,0.065668993,1.9496228,-0.60382301,-0.23618266,0.14718729,2.1151311,-0.47889233,-0.19226439,0.16977976,2.2481236,0,1.3826352,1.3826352,2.3543277,2.3543277,-2.6436093,0,3.0649538,3.0827408,0,14,14,1,0,5.1428571,2.34375,1.5,3.4588785,1.4524976,0.84567261,0.7177161,0,0,1,0,2.3749001,-1.8588001,3.1883111,0,1,6,1,1,0,0,0,0,0.031026663,-0.031026663,1,0.70421827,29.408449,0,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.73424369,0,0,0.26575631,0,110.65946,81.251015,0,0,29.408449,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,110.65946,0,0,0,110.65946,0,3,0,1,0,0,0,1.99502,0,0,0,0,3.185575,0,0,88.215919,0,33.326015,3.1178999,0,0,0,3.185575,0,88.215919,0,33.326015,0,0.86312056,3.8073549,1.7608353,5.2548308,110.65946,129.69232,0,0,0,0,110.65946,0,0,92.140999,42,5,30 Cc1ccncc1,Pyridine 4-methyl-,DSSTox2DMolFile,2.1199999,108-89-4,16.327551,1,1,0,0,1,0,6,0,14,0,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-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 Clc1ccccc1,Benzene chloro-,DSSTox2DMolFile,2.8699999,108-90-7,16.073965,1,1,0,0,0,0,6,0,12,0,0,7,7,15.900134,1.3250113,0,0,6,1,0,5,0,0,0,0,0,2.2149367,-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 OC1CCCCC1,Cyclohexanol,DSSTox2DMolFile,2.234,108-93-0,19.363516,1,1,0,0,1,0,0,0,19,1,2,7,6,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.1229179,-2.7635939,-0.47347784,0.58442241,2.7190602,-2.6772757,-0.50754738,0.47791433,2.8316145,-2.5193543,-0.3889384,0.65571952,2.9622755,13.118484,0,0,0,19,0,7,1,0,0,19,0,5.112884,4.5600977,4.112884,4.112884,3.3938468,3.0746956,2.8164966,2.8164966,0,0,0.74476486,4,0,-0.80136335,-0.32668817,0.094892249,2.3334439,-0.87519294,-0.28243268,-0.0082401466,2.4331591,-0.52809894,-0.20573588,0.1529848,2.5448422,1.3466285,2.3445199,1.2692986,0.88531154,0.88531154,-0.75537366,0,0,2.9064112,0,14,14,1,0,5.1428571,2.34375,1.5,5.1428571,2.34375,1.5,1.7219387,1,1,1,0,1.575,-0.85913998,2.9712548,0,1,6,1,1,2,0,0,0,0.22315028,-0.22315028,0.68122029,1,79.042473,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.86576432,0.1342357,0.1342357,0.1342357,0.86576432,0,87.500992,13.566921,13.566921,13.566921,87.500992,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,101.06792,0,0,0,101.06792,0,3,0,1,0,0,1,1.3114001,25.385227,0,6.4686494,0,0,0,0,0,94.342026,0,2.9091799,0,25.385227,0,6.4686494,0,94.342026,0,0,20.23,0.86312056,3.8073549,1.7608353,5.2548308,101.06792,118.24537,0,0,0,0,87.500992,0,13.566921,100.161,42,5,30 O=C1CCCCC1,Cyclohexanone,DSSTox2DMolFile,1.767,108-94-1,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.1526928,-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 Oc1ccccc1,Phenol pure,DSSTox2DMolFile,2.6500001,108-95-2,15.362758,1,1,0,0,1,0,6,0,13,1,2,7,6,17.086166,1.3143204,0,0,6,0,0,6,0,0,1,0,0,2.2149367,-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,-0.0025759959,9.5879345,14,1.0180912,0.0015376994,5.1428571,2.34375,1.5,3.4588785,1.4524976,0.84567261,0.7177161,1,1,1,0,1.598,-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 Sc1ccccc1,Benzenethiol,DSSTox2DMolFile,4.6599998,108-98-5,17.460758,1,1,0,0,0,0,6,0,13,0,0,7,6,17.086166,1.3143204,0,0,6,0,0,6,0,0,0,0,1,2.2149367,-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 CN1CCNCC1,Piperazine 1-methyl-,DSSTox2DMolFile,2.04,109-01-3,19.001516,1,1,0,0,2,0,0,0,19,1,3,7,5,24.081432,1.2674438,0,0,5,0,0,12,0,2,0,0,0,2.1229179,-2.739176,-0.10442776,0.043885879,2.6245465,-2.9010553,-0.066829458,0.123,2.4871731,-2.4508076,0.1057,0.13925028,2.9027867,15.758484,0,0,0,19,0,7,1,0,0,19,0,5.112884,4.7756405,3.8284271,3.8284271,3.3938468,2.7867758,1,1,0,0,0.73395622,4,0,-0.85769475,-0.30785173,-0.11611412,2.2482615,-1.1542183,-0.30416608,-0.037,2.1596186,-0.5129351,-0.085362867,-0.054299999,2.4851403,4.2428732,1.8459677,1.4310675,-2.7753348,-0.21849605,-0.32056391,0,0,2.9357905,1.0064644,14,4.3533497,2.1120629,3.6396604,5.1428571,2.34375,1.5,5.1428571,2.34375,1.5,1.7219387,2,1,1,0,-0.57599998,0.59579003,2.9451628,0,1,6,1,1,2,0,0,0,0.48414934,-0.48414934,0.21900894,0.55568433,0,74.498474,40.59901,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95295101,0.04704896,0.04704896,0.04704896,0.95295101,0,115.09749,5.6825762,5.6825762,5.6825762,115.09749,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,120.78006,0,0,0,120.78006,0,3,0,1,0,0,1,-0.4786,18.01075,3.1243138,0,73.758316,0,32.897186,0,0,0,0,3.03667,0,3.1243138,18.01075,0,0,0,73.758316,32.897186,15.27,0.86312056,3.8073549,1.7608353,5.2548308,120.78006,119.99216,0,0,0,0,115.09749,0,5.6825762,100.165,42,5,30 Brc1ncccc1,Pyridine 2-bromo-,NIST2DMolFile,2.46,109-04-6,15.617172,1,1,0,0,1,0,6,0,11,0,1,7,5,18.444107,1.6767371,0,1,5,0,0,4,0,1,0,0,0,2.2149367,-2.0756371,-0.60093588,0.66857499,2.0446148,-1.935021,-0.44994032,0.86264056,2.2203567,-1.7587795,-0.40302837,0.92684788,2.377588,6.9828281,0,0,6,11,0,7,1,0,0,5,0,5.112884,5.2205758,2.809401,3.4057775,3.3938468,2.7524614,1.2886752,1.9082483,0,0,1.1240156,4,0,-0.73498023,-0.36303958,0.074188381,1.7360053,-0.71644235,-0.24376605,0.28816929,1.9135182,-0.40389499,-0.17825229,0.37318772,2.0668252,2.3204572,1.6713874,1.6713874,1.9813286,1.981544,-2.0596187,0,3.1901259,3.1227005,0.00051020749,14,10.292031,1.0043874,0.00030424533,5.1428571,2.34375,1.5,5.044095,2.2902546,1.4597712,1.650323,1,0,1,0,1.877,-1.52839,3.3232596,0,1,6,1,1,0,0,0,0,0.26517579,-0.26517579,0.43513098,0.89427292,47.425484,20.299505,6.7432194,0,0,0,0,43.624847,0,0,0,5.6825762,0,0,0.9540897,0.39836133,0.045910295,0.045910295,0.60163867,0,118.09306,49.307426,5.6825762,5.6825762,74.468208,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,123.77563,0,0,0,123.77563,0,3,0,1,0,0,0.71428573,1.8441,0,16.78553,0,0,0,2.626277,0,70.143913,0,45.954094,3.1937001,0,16.78553,2.626277,0,0,70.143913,0,45.954094,12.89,0.86312056,3.8073549,1.7608353,5.2548308,123.77563,136.97853,5.6825762,0,0,0,111.34984,6.7432194,5.6825762,157.998,42,5,30 Cc1ncccc1,Pyridine 2-methyl-,DSSTox2DMolFile,1.99,109-06-8,16.327551,1,1,0,0,1,0,6,0,14,0,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-2.2267966,-0.48914817,0.52955121,2.1983354,-2.1197834,-0.41202155,0.60712516,2.3135326,-1.9599537,-0.33955461,0.68261647,2.4741604,8.9724493,0,0,6,14,0,7,1,0,0,8,0,5.112884,4.2566147,3.809401,4.4057775,3.3938468,2.2704809,1.7886752,2.4855986,0,0,0.6965661,4,0,-0.75539333,-0.33714971,0.024108842,1.8843149,-0.73005944,-0.24336487,0.092861511,2.0039933,-0.47982073,-0.17352597,0.1409892,2.1668122,2.1185331,2.0692818,2.0692818,1.2001851,1.276675,-1.3880266,0,3.0630124,2.9600255,0.16362597,14,7.7085481,1.5614798,0.10652234,5.1428571,2.34375,1.5,3.3841679,1.4141724,0.81847239,0.68368524,1,0,1,0,1.1039,-0.44013,3.0462399,0,1,6,1,1,0,0,0,0,0.24813892,-0.24813892,0.39673844,1,47.425484,56.407505,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.94811171,0.051888295,0.051888295,0.051888295,0.94811171,0,103.83299,5.6825762,5.6825762,5.6825762,103.83299,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,109.51556,0,0,0,109.51556,0,3,0,1,0,0,0.71428573,1.39002,0,16.78553,0,0,2.7567475,0,0,70.143913,0,33.326015,2.8973999,0,16.78553,0,2.7567475,0,70.143913,0,33.326015,12.89,0.86312056,3.8073549,1.7608353,5.2548308,109.51556,123.5676,5.6825762,0,0,0,103.83299,0,5.6825762,93.128998,42,5,30 Cc1nccnc1,Pyrazine 2-methyl-,NIST2DMolFile,1.91,109-08-0,15.000758,1,1,0,0,2,0,6,0,13,0,2,7,5,18.986301,1.4604846,0,0,5,0,0,6,0,2,0,0,0,2.2149367,-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,-0.0010243005,1.8917055,-0.47980368,-0.15787882,0.10729875,2.0884962,3.9530563,2.4651096,2.4651096,0.63398063,0.6346001,-1.0865111,0,3.0612345,2.8373322,0.0014534118,14,9.8369799,1.0115538,0.00086710311,5.1428571,2.34375,1.5,3.3105376,1.3765241,0.79184914,0.65100497,2,0,1,0,0.066430002,0.81800997,2.8681824,0,1,6,1,1,0,0,0,0,0.48440608,-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 Clc1ncccc1,Pyridine 2-chloro-,DSSTox2DMolFile,2.1600001,109-09-1,14.747172,1,1,0,0,1,0,6,0,11,0,1,7,5,18.444107,1.6767371,0,0,5,1,0,4,0,1,0,0,0,2.2149367,-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,-1.9079263,0,3.2999027,2.9420729,0.00020796451,14,10.68192,1.001973,0.00012399399,5.1428571,2.34375,1.5,4.3015647,1.8925474,1.1641303,1.1629878,1,0,1,0,1.671,-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 O=C(OCCCC)CCC,Butanoic acid butyl ester,DougDB3DMolFile,3.516,109-21-7,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.9841359,-2.5781994,-0.14560896,0.049918368,2.5519307,-2.5158248,-0.018695548,0.123,2.6461091,-2.3418775,0.066797122,0.1057,2.7865317,20.365313,5,0.55555558,0,25,1,9,4,6,0.66666669,24,0,7.8199911,6.8520303,6.0355339,6.112884,4.8080606,3.9646904,3.267767,3.3224618,0,0,0.73631227,8,0,-0.78595537,-0.29372877,-0.11008163,2.2251809,-0.84530467,-0.18882653,-0.037,2.2928655,-0.53018069,-0.10529885,-0.054299999,2.4332471,2.4053855,3.7590089,3.7590089,2.018482,2.018482,-1.6643332,0,0.95507771,4.123518,0,14,14,1,0,10,7.1111112,7,9.0641108,6.368185,6.2069221,5.7721939,2,0,1,0,2.4990001,-1.76726,4.2393041,0,1,0,1,0,5,0,0,0,0.56560075,-0.56560075,0.48064908,0.53281146,106.24239,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.5,2.1298001,0,7.7454643,34.862103,20.926258,0,0,0,0,75.473625,66.652031,4.0774999,34.862103,0,0,0,0,75.473625,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.7736359,6.2592897,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,150,8,36 S=C(NCCCC)NCCCC,Urea 1 3-dibutyl-2-thio- (8CI),DougDB3DMolFile,3.8599999,109-46-6,34.27586,1,0,0,1,1,0,0,0,32,2,3,12,8,43.032112,1.3447535,0,0,9,0,0,20,0,2,0,0,1,3.0518057,-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 O=C(CCC=C)C,5-Hexen-2-one,NIST3DMolFile,1.86,109-49-9,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.732069,-2.4478552,-0.39784381,0.30837455,2.4632154,-2.3825262,-0.31122237,0.30492681,2.5491381,-2.2021067,-0.21085331,0.48231173,2.714937,11.89007,3,0.5,0,16,2,6,4,3,0.5,14,0,5.6986704,4.6069188,4.1986704,4.6986704,3.2700555,2.3741741,2.1700499,2.6927054,0,0,0.6976012,5,0,-0.77024227,-0.30786645,-0.02097322,2.0015862,-0.81072944,-0.1876968,-0.013001378,2.0897167,-0.50161022,-0.15838055,0.12342545,2.24038,1.6536608,2.8100247,2.8100247,1.2178632,1.2178632,-1.0855933,0,1.3829535,2.9222703,0,14,14,1,0,7,4.1666665,6,5.2939663,2.9789441,4.0234241,2.2529185,1,0,1,0,0.80900002,-0.81621999,3.0782301,0,1,0,1,0,3,0,0,0,0.32663292,-0.32663292,0.46359649,0.90632761,15.808495,45.216946,0,8.458519,0,0,0,45.216946,0,0,0,0,13.566921,0,0.89422977,0.45829004,0.10577026,0.10577026,0.54170996,0,114.7009,58.783867,13.566921,13.566921,69.483955,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.5416,0,5.6876111,23.862217,0,0,0,0,17.643185,37.736813,65.426811,3.0112,23.862217,0,0,0,0,55.379993,5.6876111,65.426811,17.07,0.80309099,3.5849626,2.2125823,5.195847,128.26782,126.23975,13.566921,0,0,0,106.24239,8.458519,13.566921,98.144997,52,4,24 OC(C#CCC)C,3-Hexyn-2-ol,Chemidplus3DMolFile,3.5109999,109-50-2,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.74001,-2.3768871,-0.1954647,0.21329775,2.368397,-2.4037468,-0.13605738,0.27477393,2.448951,-2.1456435,-0.0033626838,0.39399812,2.5974147,10.93207,2,0.33333334,0,16,0,6,2,2,0.33333334,15,1,5.6986704,4.7316709,4.2844572,4.6986704,3.2700555,2.4348845,2.1766856,2.6927054,1,1,0.6976012,5,0,-0.77641094,-0.26424837,-0.051125105,1.8975437,-0.8790704,-0.2365032,-0.018901646,1.9525937,-0.51721972,-0.085268922,0.083793543,2.1329648,1.2751777,3.7825816,2.3996756,1.336307,1.336307,-0.93300319,0,1.0986122,2.8840916,0,14,14,1,0,7,4.1666665,6,5.6331449,3.2114561,4.4040761,2.5843711,1,1,1,0,1.405,-1.47948,3.0394404,0,1,1,1,0,2,0,0,0,0.35628682,-0.35628682,0.60336471,0.58612096,29.408449,45.216946,0,0,8.458519,0,0,0,31.616989,0,0,13.566921,0,0,0.82828552,0.35226223,0.10577026,0.17171445,0.64773774,0.065944202,106.24239,45.18391,13.566921,22.02544,83.083916,8.458519,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,0.780608,25.385227,0,6.4686494,34.061146,0,0,0,0,18.868406,66.652031,2.9747801,0,25.385227,0,40.529797,0,18.868406,0,66.652031,20.23,0.80309099,3.5849626,2.2125823,5.195847,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,52,4,24 O=C(O)CCCC,Pentanoic acid,DSSTox2DMolFile,2.733,109-52-4,17.07193,1,1,0,0,2,0,0,0,17,2,4,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.7140133,-2.565371,-0.33626133,0.31047586,2.5450172,-2.4471569,-0.27678496,0.3031517,2.6742289,-2.3300469,-0.16736105,0.42283639,2.7793903,11.89007,3,0.5,0,16,1,6,4,3,0.5,15,0,5.6986704,4.4767823,3.6213202,3.6986706,3.2700555,2.4883912,2.0606601,2.115355,0,0,0.80190569,5,0,-0.78797644,-0.3408702,0.017196003,2.0585992,-0.872527,-0.22528064,0.012818723,2.1535578,-0.52815527,-0.17385323,0.11766192,2.2650783,2.2716279,4.6587706,1.8518453,0.9191221,0.99829161,-0.75877833,0,0.95450389,2.7602839,-0.99022818,4.9942393,14,1.0564882,2.7592018,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,2,1,1,0,1.28,-0.82595003,2.8122103,0,1,0,1,0,3,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,61.02544,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.76174331,0.22863746,0.11431873,0.23825672,0.77136254,0.12393799,90.400856,27.133842,13.566921,28.275419,91.542435,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.67628,0,0,0,118.67628,0,3,0,0,0,0,0,1.2612,0,7.7454643,23.862217,25.385227,0,0,0,0,56.605217,33.326015,2.71608,23.862217,0,25.385227,0,0,56.605217,7.7454643,33.326015,37.299999,0.80309099,3.5849626,2.2125823,5.195847,118.67628,114.79279,0,0,0,0,76.833931,14.708499,27.133842,102.133,52,4,24 O=C(OCCC)C,Acetic acid propyl ester,DSSTox2DMolFile,1.762,109-60-4,17.07193,1,1,0,0,1,0,0,0,17,0,1,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.7140133,-2.4964352,-0.14579119,0.048720915,2.4735878,-2.4656434,-0.018812038,0.123,2.5396028,-2.2662394,0.066781051,0.1057,2.7022767,13.80607,2,0.33333334,0,16,1,6,3,3,0.5,15,0,5.6986704,4.73071,3.9142137,3.9915638,3.2700555,2.4040303,1.7071068,1.7844571,0,0,0.77764767,5,0,-0.77337438,-0.29506955,-0.11127909,1.9681284,-0.84514976,-0.18959111,-0.037,2.0077789,-0.52353865,-0.10535799,-0.054299999,2.1739738,2.3952384,3.5850666,3.5850666,0.73876405,0.73876405,-0.74716932,0,0.95508713,2.7603621,0,14,14,1,0,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,2,0,1,0,1.14,-0.53504997,2.8359392,0,1,0,1,0,2,0,0,0,0.56557661,-0.56557661,0.48161569,0.53281689,45.216946,0,29.408449,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.5714286,0.95950001,0,7.7454643,34.862103,20.926258,0,0,0,0,18.868406,66.652031,2.6924,34.862103,0,0,0,0,18.868406,28.671722,66.652031,26.299999,0.80309099,3.5849626,2.2125823,5.195847,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,102.133,52,4,24 ClCCCC,Butane 1-chloro-,DSSTox2DMolFile,2.0899999,109-69-3,15.221137,1,1,0,0,0,0,0,0,14,0,0,5,5,16.773643,1.1981174,0,0,4,1,0,9,0,0,0,0,0,2.1906097,-2.5561798,-0.038340133,0.037843935,2.5096262,-2.4371109,0.123,0.36013988,2.6444545,-2.3105977,0.1057,0.31526965,2.7600029,10.258863,2,0.5,0,13,0,4,4,2,0.5,13,0,4.1213202,4.2552137,3.1213202,3.1213202,2.4142137,2.5088904,1.7071068,1.7071068,0,0,0.82661247,4,0,-0.78760707,-0.19708769,-0.12215606,1.939491,-0.75833744,-0.037,0.13842325,2.0806789,-0.52642572,-0.054299999,0.1301623,2.1658492,0.36417273,0.93229324,0.93229324,1.9867419,1.9867419,-1.3676805,0,0,2.3919985,0,14,14,1,0,5,4,4,6.7703705,5.9130168,6.7187557,8.0066633,0,0,1,0,2.2409999,-1.40002,2.5840986,1,1,0,1,0,2,0,0,0,0.11371323,-0.11371323,0.83426195,1,61.02544,18.119701,0,0,0,0,0,0,0,29.581947,0,0,0,0,1,0.27207524,0,0,0.72792476,0,108.72709,29.581947,0,0,79.145142,0,0.5,1,0,0,0,0,1,0,0,0,1,0,108.72709,0,0,0,108.72709,0,2,1,0,0,0,1,2.0253,0,0,0,19.183437,0,0,0,0,37.736813,72.474655,2.5627999,0,0,0,0,0,37.736813,19.183437,72.474655,0,0.90438145,3,1.8464394,4.1464396,108.72709,101.01105,0,0,0,0,108.72709,0,0,92.569,20,2,14 N#CCCC,Butanenitrile,DSSTox2DMolFile,1.559,109-74-0,12.807551,1,1,0,0,1,0,0,0,12,0,1,5,3,15.368066,1.2806721,0,0,4,0,0,7,0,1,0,0,0,2.2644565,-2.4643202,-0.16267657,0.16392195,2.4470403,-2.3218646,-0.05665601,0.24634781,2.5875614,-2.2390621,-0.0080199474,0.29668203,2.6736112,8.3124495,1,0.25,0,11,0,4,3,2,0.5,10,1,4.1213202,3.3614271,2.9142137,3.1213202,2.4142137,1.7842669,1.5606601,1.7071068,0,0,0.67477733,4,0,-0.77017045,-0.23994692,-0.047689918,1.8208545,-0.61599368,-0.13266684,0.038358551,1.9442654,-0.52319473,-0.095696211,0.056576002,2.0262864,1.8666518,2.1924603,2.1924603,0.9573285,0.9573285,-0.8237744,0,1.0982975,2.1271122,0,14,14,1,0,5,4,4,3.500288,2.483712,2.0331521,1.7387415,1,0,1,0,0.82099998,-0.69226003,2.261529,0,1,0,1,0,2,0,0,0,0.19586289,-0.19586289,0.53816843,1,45.216946,20.299505,15.808495,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.17909507,0,0,0.82090491,0,99.067436,17.742489,0,0,81.324944,0,0.5,1,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,1,1.310084,0,0,0,47.661102,0,0,0,0,37.736813,33.326015,2.0520999,0,31.059357,0,16.601746,0,37.736813,0,33.326015,23.790001,0.90438145,3,1.8464394,4.1464396,99.067436,91.957741,17.742489,0,0,0,61.02544,20.299505,17.742489,69.107002,20,2,14 N#CCC=C,3-Butenenitrile,DSSTox2DMolFile,1.521,109-75-1,11.473965,1,1,0,0,1,0,0,0,10,0,1,5,3,13.60964,1.3609641,0,0,4,0,0,5,0,1,0,0,0,2.3186922,-2.1650512,-0.51405919,0.40756834,2.1896288,-2.0473037,-0.39858913,0.48979443,2.303735,-1.9209925,-0.23287122,0.66125506,2.4360909,6.1260352,1,0.25,0,9,1,4,2,2,0.5,7,1,4.1213202,2.9387774,2.4915638,3.1213202,2.4142137,1.3936567,1.17005,1.7071068,0,0,0.67477733,4,0,-0.74293751,-0.3904019,0.079680078,1.6037586,-0.59856457,-0.26486906,0.16968191,1.7248346,-0.46242812,-0.17475189,0.22234052,1.8558236,1.8505555,2.2384956,2.2384956,0.78589189,0.78589189,-0.7805571,0,1.7914459,2.0503509,0,14,14,1,0,5,4,4,2.8295984,1.8500862,1.2938941,1.0470003,1,0,1,0,0.528,-0.65951002,2.2130773,0,1,0,1,0,2,0,0,0,0.20932902,-0.20932902,0.6275689,0.93399984,0,20.299505,15.808495,0,0,0,0,45.216946,0,0,17.742489,0,0,0,1,0.63552099,0,0,0.36447901,0,99.067436,62.959435,0,0,36.108002,0,0.5,1,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,1,1.086084,0,0,0,47.661102,0,0,0,17.643185,18.868406,32.100792,2.0427001,0,31.059357,0,16.601746,0,36.511589,0,32.100792,23.790001,0.90438145,3,1.8464394,4.1464396,99.067436,91.957741,17.742489,0,0,0,61.02544,20.299505,17.742489,67.090996,20,2,14 N#CCC#N,Malonic dinitrile,DSSTox2DMolFile,3.22,109-77-3,8.8135862,1,1,0,0,2,0,0,0,7,0,2,5,1,10.896597,1.5566567,0,0,3,0,0,2,0,2,0,0,0,2.3383033,-1.9562224,-0.47607735,0.36109546,2.1319189,-1.9467338,-0.35525906,0.44340053,2.1424763,-1.7949067,-0.19520414,0.60662299,2.3007879,3.5064139,0,0,0,6,0,4,2,2,0.5,4,2,4.1213202,2.6015339,1.7071068,2.1213202,2.4142137,1.1543204,0.70710677,1,0,0,0.76902163,4,0,-0.62777543,-0.43761256,0.073980629,1.412122,-0.61297131,-0.33705863,0.15937203,1.4345419,-0.45339853,-0.16502117,0.27983215,1.6158875,3.3999658,2.6064136,2.6064136,0.33058912,0.33035696,-0.67811507,0,2.1966343,1.8124709,-0.00056493271,10.247758,14,1.0048013,0.00033688813,5,4,4,2.333504,1.405696,0.822016,0.65603948,2,0,1,0,-0.64600003,-0.2272,1.9120463,0,1,0,1,0,2,0,0,0,0.3894926,-0.3894926,0.53891093,0.5,0,40.59901,0,0,15.808495,0,0,0,0,0,35.484978,0,0,0,0.82796746,0.38615757,0,0.17203251,0.61384243,0.17203251,76.083992,35.484978,0,15.808495,56.407505,15.808495,0.5,1,0,0,0,0,1,0,0,0,1,0,91.892487,0,0,0,91.892487,0,2,0,0,0,0,1,0.423668,0,0,0,95.322205,0,0,0,0,18.868406,0,1.5843,0,62.118713,0,33.203491,0,18.868406,0,0,47.580002,0.90438145,3,1.8464394,4.1464396,91.892487,83.283745,35.484978,0,0,0,15.808495,40.59901,35.484978,66.062996,20,2,14 OCCNC,Ethanol 2-(methylamino)-,DSSTox2DMolFile,1.1799999,109-83-1,13.183137,1,1,0,0,2,0,0,0,14,2,4,5,3,20.018757,1.4299111,0,0,3,0,0,9,0,1,1,0,0,2.1906097,-2.5160611,-0.41280586,0.47319993,2.4319773,-2.7100518,-0.42274079,0.42792389,2.2759159,-2.2488611,-0.31326047,0.5599876,2.6832681,10.498863,2,0.5,0,13,0,4,4,2,0.5,13,0,4.1213202,3.3614271,2.4142137,2.4142137,2.4142137,1.6697812,0.5,0.5,0,0,0.79507506,4,0,-0.84824795,-0.30300781,0.056438636,1.8627394,-1.153087,-0.33858803,-0.012618463,1.7598958,-0.51521426,-0.18258233,0.1177509,2.0791023,3.4036431,2.9678187,1.3808547,-2.6129766,-0.23342599,0.17663471,0,0,2.0450153,0.99591208,14,4.6132851,1.0269181,3.2787337,5,4,4,5,4,4,4,2,2,1,0,-0.79500002,0.84505999,2.1191595,0,1,0,1,0,2,0,0,0,0.43257761,-0.43257761,0.46421972,0.50583297,0,0,54.198967,0,22.058474,0,0,0,0,0,0,19.249496,0,0,0.56748724,0.20155077,0.20155077,0.43251279,0.79844922,0.23096201,54.198967,19.249496,19.249496,41.307972,76.257439,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,95.506935,0,0,0,95.506935,0,2,0,0,0,0,1,-0.80190003,43.395977,0,0,39.365837,0,32.897186,0,0,0,0,2.1012499,0,25.385227,18.01075,0,0,0,39.365837,32.897186,32.259998,0.90438145,3,1.8464394,4.1464396,95.506935,83.060081,0,0,0,0,76.257439,0,19.249496,75.111,20,2,14 O(CCN)C,Ethanamine 2-methoxy-,DSSTox2DMolFile,1.21,109-85-3,13.183137,1,1,0,0,2,0,0,0,14,1,3,5,3,20.018757,1.4299111,0,0,3,0,0,9,0,1,1,0,0,2.1906097,-2.4823442,-0.10488277,0.097931378,2.415127,-2.7011459,0.053134471,0.1838,2.2873495,-2.2268171,0.099413335,0.10671823,2.6549833,11.094863,2,0.5,0,13,0,4,4,2,0.5,13,0,4.1213202,3.3998122,2.4142137,2.4142137,2.4142137,1.6051717,0.5,0.5,0,0,0.78532159,4,0,-0.83299154,-0.26638296,-0.062068619,1.8351257,-1.3631922,-0.15014032,0.023800001,1.7610172,-0.51249838,-0.090961479,-0.054299999,2.0452821,3.4322534,2.7619956,1.808876,-2.4710639,-0.18805042,0.12175994,0,0,2.0450153,0.99479645,14,4.7185645,1.033088,3.1348827,5,4,4,5,4,4,4,2,2,1,0,-0.708,0.57546002,2.1258366,0,1,0,1,0,2,0,0,0,0.47814173,-0.47814173,0.36425653,0.73097956,0,0,20.299505,57.716904,0,0,0,0,0,17.742489,0,0,0,2.503756,0.97451973,0.20604211,0.025480241,0.025480241,0.79395789,0,95.758896,20.246246,2.503756,2.503756,78.016411,0,0.5,1,0,0,0,0,1,0,0,0,1,0,98.262657,0,0,0,98.262657,0,2,0,0,0,0,1,-0.40849999,32.897186,0,10.999887,39.365837,0,35.383869,0,0,0,0,2.09304,10.999887,0,0,0,32.897186,0,39.365837,35.383869,35.25,0.90438145,3,1.8464394,4.1464396,98.262657,84.09166,2.503756,0,0,0,78.016411,0,20.246246,75.111,20,2,14 o1cccc1,Furan,DSSTox2DMolFile,1.35,110-00-9,10.509172,1,1,0,0,0,0,5,0,9,0,0,5,2,12.529325,1.3921472,0,0,4,0,0,4,0,0,1,0,0,2.2340245,-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 s1cccc1,Thiophene,DSSTox2DMolFile,1.5599999,110-02-1,12.607172,1,1,0,0,0,0,5,0,9,0,0,5,5,12.529325,1.3921472,0,0,4,0,0,4,0,0,0,0,1,2.2340245,-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 O=C(CCC(C)C)C,2-Hexanone 5-methyl-,DSSTox2DMolFile,2.3540001,110-12-3,22.457102,1,1,0,0,1,0,0,0,22,0,1,8,6,25.153042,1.1433201,0,0,7,0,0,14,0,0,1,0,0,2.9516256,-2.6531866,0.023233356,0.034151215,2.6105037,-2.5435061,0.123,0.123,2.7242835,-2.407032,0.1057,0.1057,2.8592684,16.262897,3,0.42857143,0,21,1,7,5,3,0.42857143,20,0,6.5689139,5.8998122,5.4915638,5.5689139,3.6258976,3.1206264,2.9165022,3.0485475,0,0,0.69128907,5,0,-0.79898471,-0.13676664,-0.12584879,2.2551408,-0.81087655,-0.037,-0.037,2.3514276,-0.53338492,-0.054299999,-0.054299999,2.472398,1.6569253,2.5547082,2.5547082,2.2315404,2.2315404,-1.6131908,0,0.68980449,3.4534168,0,14,14,1,0,8,3.9375,7.1999998,7.054143,3.4012969,6.10812,2.9991543,1,0,1,0,1.814,-1.68404,3.5502746,0,1,0,1,0,3,0,0,0,0.2960476,-0.2960476,0.51034415,1,76.833931,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,1,0,0,0,1,2.0116,0,5.6876111,23.862217,0,4.4107962,0,0,0,37.736813,99.978043,3.4753001,23.862217,0,4.4107962,0,0,37.736813,5.6876111,99.978043,17.07,0.75787848,3.8073549,2.2623148,5.6119804,144.07632,144.76721,13.566921,0,0,0,122.05088,8.458519,13.566921,114.188,74,5,30 O=C(CCC(=O)C)C,2 5-Hexanedione,DSSTox2DMolFile,1.597,110-13-4,18.83193,1,1,0,0,2,0,0,0,18,0,2,8,4,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.9754319,-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 O=C(O)CCC(=O)O,Butanedioic acid,DSSTox2DMolFile,2.0610001,110-15-6,14.248758,0,0,2,2,4,0,0,0,14,4,8,8,2,21.793194,1.5566567,0,0,4,0,0,6,0,0,4,0,0,2.9754319,-2.3582046,-0.51999044,0.45305976,2.4797873,-2.4016695,-0.48567873,0.39491966,2.4684021,-2.162677,-0.30635926,0.58745092,2.6786757,8.4752417,3,0.42857143,0,13,2,7,3,3,0.42857143,11,0,6.5689139,4.1251373,2.4142137,2.5689142,3.6258976,2.0625687,1.2071068,1.3164966,0,0,1.0146127,5,0,-0.70661539,-0.47994253,0.097103454,1.9129525,-0.87773973,-0.42963541,0.037916515,1.8785927,-0.49658626,-0.23919058,0.21295467,2.1093345,4.4530392,8.677207,2.9407434,-0.91927314,-0.76589811,0.14298362,0,1.9091189,2.6244385,-1.9849864,4.3606634,14,1.0811642,6.1289773,8,3.9375,7.1999998,6.1857958,2.9159999,5.1321602,2.2547226,4,2,1,0,-0.52399999,0.65394002,2.5397177,0,1,0,1,0,3,0,0,0,0.82176775,-0.82176775,0.36749887,0.31831717,0,0,31.616989,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.50954014,0.47065824,0.23532912,0.49045986,0.52934176,0.25513071,58.750832,54.267685,27.133842,56.550838,61.033989,29.416998,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,115.30167,0,0,0,115.30167,0,3,0,0,0,0,0,-0.064199999,0,15.490929,47.724434,50.770454,0,0,0,0,37.736813,0,2.4505601,47.724434,0,50.770454,0,0,37.736813,15.490929,0,74.599998,0.75787848,3.8073549,2.2623148,5.6119804,115.30167,110.42638,0,0,0,0,31.616989,29.416998,54.267685,118.088,74,5,30 O=C(NCNC(=O)C=C)C=C,2-Propenamide N N'-methylenebis-,DSSTox2DMolFile,2.4849999,110-26-9,22.791929,1,0,0,1,2,0,0,0,21,2,4,11,4,35.367901,1.6841857,0,0,7,0,0,10,0,2,2,0,0,3.1572344,-2.4263437,-0.55982202,0.51222128,2.3493671,-2.7137623,-0.53336495,0.48277313,2.1385236,-2.1221466,-0.37906343,0.64523435,2.6411602,14.16807,4,0.40000001,0,20,4,10,2,6,0.60000002,16,0,8.6902342,6.0925174,4.276021,5.276021,5.2019072,3.009202,1.3938469,2.23071,0,0,0.81566,8,0,-0.83436471,-0.41901565,0.08353243,1.9925106,-1.1806649,-0.36189535,0.074898928,1.8862441,-0.49196962,-0.22696872,0.18297957,2.2582483,3.9558973,9.2094393,4.482089,0.36971855,0.36971855,-0.98170757,0,3.8193395,4.2080884,0,14,14,1,0,11,6.6942148,6.4000001,6.9576745,4.0125012,3.6526947,2.5379708,4,2,1,0,-0.022,-0.63363999,4.2176452,0,1,0,1,0,4,0,0,0,0.94478023,-0.94478023,0.29303592,0.28101927,58.816898,31.616989,0,0,0,50.689579,0,0,0,0,0,11.365152,27.133842,0,0.50346649,0.21433285,0.21433285,0.49653351,0.78566718,0.28220066,90.433891,38.498993,38.498993,89.188576,141.12347,50.689579,0.5,1,0,0,0,0,1,0,0,0,1,0,179.62247,0,0,0,179.62247,0,4,0,0,0,0,0.45454547,-0.4517,36.0215,10.517568,47.724434,18.01075,0,0,0,35.286369,0,64.201584,4.1546402,47.724434,0,36.0215,0,0,35.286369,28.528318,64.201584,58.200001,0.64681429,4.321928,2.8147535,6.5491743,179.62247,176.65326,27.133842,0,0,11.365152,90.433891,50.689579,38.498993,154.16899,192,10,42 O=C(OCC)CCCCCCCCC(=O)OCC,Decanedioic acid diethyl ester,DSSTox2DMolFile,4.3540001,110-40-7,45.18462,0,0,1,2,2,0,0,0,44,0,2,18,12,56.700588,1.2886498,0,0,14,0,0,26,0,0,4,0,0,3.1183138,-2.6917791,-0.23037392,0.056303322,2.6484709,-2.5502954,-0.089663543,0.123,2.7989748,-2.4460094,0.047343146,0.1057,2.8936522,34.171383,11,0.64705884,0,43,2,17,9,13,0.7647059,41,0,13.639982,11.704061,10.071068,10.225768,8.7019072,7.0151672,5.6213202,5.73071,0,0,0.76651859,15,0,-0.80001324,-0.38246715,-0.10369667,2.5279641,-0.84556401,-0.26866218,-0.037,2.6290874,-0.53239095,-0.13124155,-0.054299999,2.7383196,4.8070083,7.4455776,7.4455776,3.2002666,3.2002666,-2.9080346,0,1.9101812,7.168438,0,14,14,1,0,18,13.432098,13.287197,16.193439,12.004395,11.816969,10.799581,4,0,1,0,3.3380001,-3.2895601,7.3053274,0,1,0,1,0,11,1,0,0,1.1311992,-1.1311992,0.24032502,0.26640528,153.66786,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.78843027,0.11046651,0.11046651,0.2115697,0.88953346,0.10110319,229.40181,32.141354,32.141354,61.558353,258.81882,29.416998,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,290.96014,0,0,0,290.96014,0,8,0,0,0,0,0.33333334,3.2334001,0,15.490929,69.724205,41.852516,0,0,0,0,150.94725,66.652031,7.0201998,69.724205,0,0,0,0,150.94725,57.343445,66.652031,52.599998,0.48445687,5.0874629,3.6882412,7.9610715,290.96014,302.86282,27.133842,0,0,0,229.40181,34.424511,27.133842,258.358,891,17,70 O=C(OC)CCCCCCCCC,Decanoic acid methyl ester,DSSTox2DMolFile,4.3779998,110-42-9,35.633446,0,0,1,2,1,0,0,0,35,0,1,13,10,41.363663,1.181819,0,0,11,0,0,22,0,0,2,0,0,2.9139404,-2.7055278,-0.15775083,0.052962035,2.6456282,-2.5430057,-0.025770558,0.123,2.8102419,-2.4549844,0.064731307,0.1057,2.8959396,26.924555,8,0.66666669,0,34,1,12,9,9,0.75,33,0,9.9413109,8.9733505,8.1568546,8.2342043,6.3080606,5.3771567,4.5606604,4.615355,0,0,0.7149955,11,0,-0.80260366,-0.32238382,-0.10703796,2.4684539,-0.84515816,-0.19969635,-0.037,2.5997655,-0.53223377,-0.10975977,-0.054299999,2.6811185,2.3868327,4.0044007,4.0044007,4.0481286,4.0481286,-3.5907962,0,0.95502889,5.4866686,0,14,14,1,0,13,10.083333,9.9173555,12.072938,9.3023129,9.0979586,8.6389418,2,0,1,0,3.7539999,-3.8143799,5.6359968,0,1,0,1,0,8,0,0,0,0.5628652,-0.5628652,0.48312059,0.53054273,140.06792,15.808495,0,35.658428,0,14.708499,0,61.02544,0,0,0,0,16.070677,0,0.86155087,0.072288185,0.072288185,0.1384491,0.92771178,0.066160917,191.53484,16.070677,16.070677,30.779177,206.24333,14.708499,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,222.31401,0,0,0,222.31401,0,6,0,0,0,0,0.15384616,3.3001001,0,7.7454643,34.862103,0,0,35.383869,0,0,150.94725,33.326015,5.4626002,34.862103,0,0,0,0,150.94725,7.7454643,68.709885,26.299999,0.5894835,4.5849624,3.2578642,7.0083647,222.31401,229.5385,13.566921,0,0,0,191.53484,17.212255,13.566921,186.295,346,11,48 BrCCCCC,Pentane 1-bromo-,NIST2DMolFile,3.484,110-53-2,19.184723,1,1,0,0,0,0,0,0,17,0,0,6,6,19.823481,1.166087,0,1,5,0,0,11,0,0,0,0,0,2.3390923,-2.6129994,-0.024560107,0.03456679,2.554522,-2.4733872,0.123,0.41584331,2.7070441,-2.36058,0.1057,0.43557477,2.8163433,13.315277,3,0.60000002,0,16,0,5,5,3,0.60000002,16,0,4.8284273,5.792388,3.8284271,3.8284271,2.9142137,3.5958369,2.2071068,2.2071068,0,0,1.0557353,5,0,-0.79602355,-0.1841023,-0.12543321,2.0715678,-0.75503033,-0.037,0.14888223,2.2263579,-0.52953869,-0.054299999,0.15594441,2.3130283,0.35092506,0.87972271,0.87972271,2.827702,2.827702,-1.9724905,0,0,3.0417514,0,14,14,1,0,6,5,5.3333335,9.0577278,8.2511139,9.592474,12.456058,0,0,1,0,2.8889999,-2.24349,3.287401,1,1,0,1,0,3,0,0,0,0.080782481,-0.080782481,0.83701205,1,76.833931,15.852162,0,0,0,0,0,0,43.624847,0,0,0,0,0,1,0.32003921,0,0,0.67996079,0,136.31094,43.624847,0,0,92.686096,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,136.31094,0,0,0,136.31094,0,3,1,0,0,0,1,2.5715001,0,0,0,18.737934,0,0,0,0,56.605217,79.280106,3.3318999,0,0,0,0,0,56.605217,18.737934,79.280106,0,0.85240519,3.321928,2.1492555,4.7043028,136.31094,132.57014,0,0,0,0,136.31094,0,0,151.047,35,3,18 C(CCC)CC,n-Hexane,DSSTox2DMolFile,3.72,110-54-3,19.895102,1,1,0,0,0,0,0,0,20,0,0,6,6,17.625818,0.88129091,0,0,6,0,0,14,0,0,0,0,0,2.3390923,-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 ClC/C=C/CCl,2-Butene 1 4-dichloro- (2E)-,DSSTox2DMolFile,3.77,110-57-6,15.400758,1,1,0,0,0,0,0,0,12,0,0,6,6,17.509775,1.4591479,0,0,4,2,0,6,0,0,0,0,0,2.4009097,-2.2550535,-0.24869917,0.24896713,2.2433009,-2.2140093,-0.082755864,0.58680606,2.3191717,-1.9671466,-0.081675798,0.55910754,2.5409026,7.3992419,2,0.40000001,0,11,1,5,2,2,0.40000001,10,0,4.8284273,4.8367009,2.5689142,2.8284271,2.9142137,2.7533975,1.1498299,1.5,0,0,0.99192911,5,0,-0.74597394,-0.27213714,-0.049779147,1.7257098,-0.75533623,-0.10523073,0.26269051,1.8629347,-0.44366544,-0.099164248,0.25651309,2.0203333,0.70770073,1.7088728,1.7088728,2.1979413,2.1979413,-1.7445436,0,0.69314718,2.7198632,0,14,14,1,0,6,5,5.3333335,8.4989452,7.6436286,8.7800255,10.827129,0,0,1,0,2.0420001,-1.62692,3.0213156,1,1,1,1,0,2,0,0,0,0.24110597,-0.24110597,0.5,0.45022315,0,0,36.239403,0,0,0,0,31.616989,0,59.163895,0,0,0,0,1,0.71469593,0,0,0.28530407,0,127.02029,90.780884,0,0,36.239403,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.02029,0,0,0,127.02029,0,3,1,0,0,0,0,2.0202,0,0,0,38.366875,0,0,0,35.286369,0,78.297287,3.0580001,0,0,0,0,0,35.286369,38.366875,78.297287,0,0.85240519,3.321928,2.1492555,4.7043028,127.02029,119.91784,0,0,0,0,127.02029,0,0,124.99799,35,3,18 NCCCCC,1-Pentanamine,DSSTox2DMolFile,2.5150001,110-58-7,18.56831,1,1,0,0,1,0,0,0,19,1,2,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,2.3390923,-2.6371243,0.022977514,0.11821323,2.5650957,-2.6716032,0.123,0.2142,2.6959724,-2.3827796,0.096270002,0.1057,2.8185861,13.551691,3,0.60000002,0,18,0,5,5,3,0.60000002,18,0,4.8284273,4.4057775,3.8284271,3.8284271,2.9142137,2.615355,2.2071068,2.2071068,0,0,0.67033398,5,0,-0.84134382,-0.13702248,-0.041786768,2.1285169,-1.3632565,-0.037,0.054200001,2.2269886,-0.52995634,-0.063730001,-0.054299999,2.3453617,2.0639415,1.262473,0.56467843,-1.738816,1.4349799,-0.93091381,0,0,2.7736895,0.99933755,14,3.8214459,1.0055263,4.3636599,6,5,5.3333335,6,5,5.3333335,5,1,2,1,0,1.2130001,-0.84131998,2.8413529,0,1,0,1,0,3,0,0,0,0.13138734,-0.13138734,0.83194047,1,76.833931,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.15444915,0,0,0.84555084,0,114.87593,17.742489,0,0,97.133438,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,114.87593,0,0,0,114.87593,0,3,0,0,0,0,1,1.1353,32.897186,0,0,18.439579,0,0,0,0,56.605217,33.326015,2.85794,0,0,0,0,32.897186,56.605217,18.439579,33.326015,26.02,0.85240519,3.321928,2.1492555,4.7043028,114.87593,110.48521,0,0,0,0,97.133438,0,17.742489,87.166,35,3,18 N#CCCCC,Pentanenitrile,DSSTox2DMolFile,1.993,110-59-8,15.901137,1,1,0,0,1,0,0,0,15,0,1,6,4,18.464394,1.2309595,0,0,5,0,0,9,0,1,0,0,0,2.3766429,-2.5540838,-0.16250515,0.16391248,2.518585,-2.3997533,-0.056475874,0.2463339,2.6706309,-2.3188508,-0.0080113709,0.29643735,2.7543092,10.498863,2,0.40000001,0,14,0,5,4,3,0.60000002,13,1,4.8284273,4.0685339,3.6213202,3.8284271,2.9142137,2.2842669,2.0606601,2.2071068,0,0,0.67033398,5,0,-0.78692693,-0.23620097,-0.047940396,1.9815588,-0.61849731,-0.12789614,0.038165715,2.1146369,-0.52841306,-0.095626675,0.051852327,2.1900558,1.8660835,2.2313571,2.2313571,1.4748372,1.4748372,-1.1599749,0,1.0982976,2.5814977,0,14,14,1,0,6,5,5.3333335,4.5110321,3.500288,3.469312,2.6316521,1,0,1,0,1.263,-1.20748,2.7260656,0,1,0,1,0,3,0,0,0,0.19586289,-0.19586289,0.53816843,1,61.02544,20.299505,15.808495,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.15444915,0,0,0.84555084,0,114.87593,17.742489,0,0,97.133438,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,114.87593,0,0,0,114.87593,0,3,0,0,0,0,0,1.700184,0,0,0,47.661102,0,0,0,0,56.605217,33.326015,2.5137999,0,31.059357,0,16.601746,0,56.605217,0,33.326015,23.790001,0.85240519,3.321928,2.1492555,4.7043028,114.87593,110.48521,17.742489,0,0,0,76.833931,20.299505,17.742489,83.133995,35,3,18 N#CCCC#N,Butanedinitrile,DSSTox2DMolFile,1.176,110-61-2,11.907172,1,1,0,0,2,0,0,0,10,0,2,6,2,15.219281,1.5219281,0,0,4,0,0,4,0,2,0,0,0,2.4141939,-2.2746854,-0.51074827,0.3953791,2.3676944,-2.2026918,-0.39180967,0.48123831,2.4412153,-2.0896804,-0.22650883,0.64931071,2.5583782,5.6928282,1,0.2,0,9,0,5,3,3,0.60000002,7,2,4.8284273,3.3086407,2.4142137,2.8284271,2.9142137,1.6543204,1.2071068,1.5,0,0,0.74704927,5,0,-0.69053876,-0.42819151,0.080627277,1.6880897,-0.6200906,-0.31916019,0.17399557,1.7572266,-0.50097358,-0.17287873,0.26373008,1.8888813,3.6235585,3.6083155,3.6083155,0.25190872,0.25190872,-0.69704854,0,2.1966069,2.2668529,0,14,14,1,0,6,5,5.3333335,3.2904346,2.333504,2.0947626,1.2797071,2,0,1,0,-0.55800003,-0.10912,2.395714,0,1,0,1,0,3,0,0,0,0.39165938,-0.39165938,0.31031269,0.5,0,40.59901,31.616989,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.32947683,0,0,0.67052317,0,107.70098,35.484978,0,0,72.216003,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,107.70098,0,0,0,107.70098,0,3,0,0,0,0,1,0.81376803,0,0,0,95.322205,0,0,0,0,37.736813,0,2.046,0,62.118713,0,33.203491,0,37.736813,0,0,47.580002,0.85240519,3.321928,2.1492555,4.7043028,107.70098,101.81122,35.484978,0,0,0,31.616989,40.59901,35.484978,80.089996,35,3,18 O=CCCCC,Valeraldehyde,DSSTox2DMolFile,2.9779999,110-62-3,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.366889,-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 OCCCCO,1 4-Butanediol,DSSTox2DMolFile,0.764,110-63-4,15.31193,1,1,0,0,2,0,0,0,16,2,4,6,4,20.78072,1.298795,0,0,4,0,0,10,0,0,2,0,0,2.3390923,-2.5680025,-0.67544746,0.73636824,2.5413525,-2.5524895,-0.68149024,0.58083647,2.5872738,-2.3379745,-0.56426048,0.82535791,2.7671909,10.93207,3,0.60000002,0,15,0,5,5,3,0.60000002,15,0,4.8284273,3.7228544,2.8284271,2.8284271,2.9142137,2.1324556,1.5,1.5,0,0,0.83147281,5,0,-0.80182612,-0.39769062,0.16246781,2.013113,-0.87907314,-0.33901557,-0.0012599807,2.0423241,-0.5282591,-0.2554602,0.23280445,2.2102404,2.6537631,4.1444798,1.9233851,-0.0075257425,-0.0075257425,0.12166533,0,0,2.3475671,0,14,14,1,0,6,5,5.3333335,6,5,5.3333335,5,2,2,1,0,-0.214,0.41100001,2.4222081,0,1,0,1,0,3,0,0,0,0.44084969,-0.44084969,0.41326639,0.5,31.616989,0,0,44.116947,0,0,0,0,0,0,0,27.133842,0,0,0.73622602,0.26377395,0.26377395,0.26377395,0.73622602,0,75.73394,27.133842,27.133842,27.133842,75.73394,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,3,0,0,0,0,1,-0.24879999,50.770454,0,0,41.852516,0,0,0,0,37.736813,0,2.34056,0,50.770454,0,0,0,37.736813,41.852516,0,40.459999,0.85240519,3.321928,2.1492555,4.7043028,102.86778,96.26532,0,0,0,0,75.73394,0,27.133842,90.122002,35,3,18 OCC#CCO,2-Butyne-1 4-diol,DSSTox2DMolFile,1.1160001,110-65-6,12.644758,1,1,0,0,2,0,0,0,12,2,4,6,4,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.4229648,-2.1728742,-0.5238319,0.51391959,2.1593862,-2.2853363,-0.56001359,0.46763003,2.0450106,-1.9322869,-0.28465298,0.7279219,2.3899336,6.5592418,2,0.40000001,0,11,0,5,2,2,0.40000001,10,1,4.8284273,3.3086407,2.4142137,2.8284271,2.9142137,1.5895623,0.95710677,1.5,0,0,0.83147281,5,0,-0.77340698,-0.40287858,0.096252725,1.6221952,-0.88165659,-0.48814097,-0.0014167227,1.544984,-0.49229312,-0.17211004,0.24071014,1.8634042,2.4793568,5.3059549,2.3428776,-0.23327814,-0.23327814,0.14917324,0,1.0986123,2.1554174,0,14,14,1,0,6,5,5.3333335,4.6244965,3.6119759,3.6049352,2.7839284,2,2,1,0,-0.352,-0.1137,2.3023281,0,1,1,1,0,2,0,0,0,0.51517099,-0.51517099,0.5,0.39770401,0,0,0,0,0,44.116947,0,0,31.616989,0,0,27.133842,0,0,0.30735561,0.57112956,0.26377395,0.69264442,0.42887044,0.42887044,31.616989,58.750832,27.133842,71.250793,44.116947,44.116947,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,3,0,0,0,0,1,-1.025592,50.770454,0,0,75.913666,0,0,0,0,0,0,2.1947601,0,50.770454,0,34.061146,0,0,41.852516,0,40.459999,0.85240519,3.321928,2.1492555,4.7043028,102.86778,96.26532,0,0,0,0,75.73394,0,27.133842,86.089996,35,3,18 N(CCCC)C,1-Butanamine N-methyl-,DougDB3DMolFile,2.322,110-68-9,18.56831,1,1,0,0,1,0,0,0,19,1,2,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,2.3390923,-2.6231251,0.022978013,0.042387836,2.5388744,-2.6836224,0.123,0.123,2.6368892,-2.3602624,0.1057,0.1057,2.7972288,14.871691,3,0.60000002,0,18,0,5,5,3,0.60000002,18,0,4.8284273,4.6213202,4.1213202,4.1213202,2.9142137,2.5606601,1.7071068,1.7071068,0,0,0.65521586,5,0,-0.85455412,-0.13702199,-0.11761217,2.0987949,-1.1524856,-0.037,-0.037,2.1600299,-0.52758747,-0.054299999,-0.054299999,2.3203247,2.1233182,1.1252968,0.81269753,-1.9831618,1.1975578,-0.8681758,0,0,2.7736895,0.99942607,14,3.7591121,1.0048689,4.4491739,6,5,5.3333335,6,5,5.3333335,5,1,1,1,0,1.296,-0.40167999,2.860487,0,1,0,1,0,3,0,0,0,0.21653211,-0.21653211,0.4962402,1,61.02544,20.299505,33.89946,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95300043,0.04699957,0.04699957,0.04699957,0.95300043,0,115.2244,5.6825762,5.6825762,5.6825762,115.2244,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,120.90698,0,0,0,120.90698,0,3,0,0,0,0,1,1.0059,18.01075,0,0,18.439579,0,32.897186,0,0,37.736813,33.326015,2.8834701,0,0,18.01075,0,0,37.736813,18.439579,66.223206,12.03,0.85240519,3.321928,2.1492555,4.7043028,120.90698,113.0345,0,0,0,0,115.2244,0,5.6825762,87.166,35,3,18 O=COCCC,Formic acid propyl ester,DougDB3DMolFile,1.978,110-74-7,13.978344,1,1,0,0,1,0,0,0,14,0,1,6,3,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.366889,-2.489579,-0.16549818,0.047201548,2.4623504,-2.4500527,-0.054289829,0.123,2.5357077,-2.2601061,0.051925987,0.10644837,2.6900198,11.619656,2,0.40000001,0,13,1,5,3,3,0.60000002,12,0,4.8284273,3.8080604,2.9915638,3.1213202,2.9142137,1.9671865,1.2071068,1.2071068,0,0,0.80165303,5,0,-0.77393341,-0.29804114,-0.11279845,1.878775,-0.84437156,-0.22390151,-0.037,1.9309323,-0.52335,-0.11643325,-0.054299999,2.0826409,2.2998197,3.2377732,3.2377732,0.59296799,0.59296799,-0.52559936,0,0.95525372,2.3059988,0,14,14,1,0,6,5,5.3333335,5.03652,4.0214376,4.1069999,3.375675,2,0,1,0,1.117,-0.42397001,2.4021103,0,1,0,1,0,2,0,0,0,0.54726851,-0.54726851,0.65724671,0.53730565,45.216946,0,0,22.058474,0,0,28.308455,0,0,0,0,0,16.070677,0,0.60253179,0.14393213,0.14393213,0.39746818,0.8560679,0.25353605,67.275421,16.070677,16.070677,44.379131,95.58387,28.308455,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,111.65455,0,0,0,111.65455,0,3,0,0,0,0,0.66666669,0.56940001,0,0,57.065178,20.926258,0,0,0,0,18.868406,33.326015,2.2307,34.862103,0,0,0,0,18.868406,20.926258,55.529087,26.299999,0.85240519,3.321928,2.1492555,4.7043028,111.65455,99.846184,13.566921,0,0,0,67.275421,30.81221,13.566921,88.105995,35,3,18 n1ccccc1,Pyridine,DSSTox2DMolFile,1.6799999,110-86-1,13.233965,1,1,0,0,1,0,6,0,11,0,1,6,5,14.834467,1.3485879,0,0,5,0,0,5,0,1,0,0,0,2.1176472,-2.0861886,-0.59254998,0.6754418,2.0341253,-1.9560506,-0.50514096,0.76273483,2.1789453,-1.7747272,-0.4656328,0.80952233,2.3455696,6.7860351,0,0,6,11,0,6,0,0,0,5,0,4.2426405,3.3339648,2.8867514,3.5355339,3,1.8497311,1.3333334,2,0,0,0.70508289,3,0,-0.75148076,-0.35548216,0.084229246,1.7273115,-0.72422856,-0.2590881,0.15552905,1.8570572,-0.4075844,-0.20424683,0.18134049,2.0212004,2.094342,1.8972955,1.8972955,1.0478072,1.057248,-1.1512988,0,3.0630121,2.5056398,0.021750975,14,8.6529703,1.1104635,0.013110267,4.1666665,2.2222223,1.3333334,2.5140843,1.174162,0.61236203,0.49199036,1,0,1,0,0.67400002,-0.12673999,2.6029534,0,1,6,1,1,0,0,0,0,0.24231824,-0.24231824,0.40807405,1,47.425484,40.59901,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.93935812,0.060641911,0.060641911,0.060641911,0.93935812,0,88.024498,5.6825762,5.6825762,5.6825762,88.024498,0,0,0,0,0,0,0,1,0,0,0,1,0,93.707069,0,0,0,93.707069,0,3,0,1,0,0,1,1.0816,0,16.78553,0,0,0,0,0,87.358269,0,0,2.4237001,0,16.78553,0,0,0,87.358269,0,0,12.89,0.91829586,3.5849626,1.5219281,4.7821221,93.707069,105.04012,5.6825762,0,0,0,88.024498,0,5.6825762,79.101997,27,3,24 O=C(CC/C=C(\C)/C)C,5-Hepten-2-one 6-methyl-,DSSTox2DMolFile,2.5480001,110-93-0,24.217102,1,1,0,0,1,0,0,0,23,0,1,9,7,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,2.952271,-2.4825158,-0.00097366201,0.033341721,2.477864,-2.3932381,0.123,0.13287735,2.5860393,-2.2246788,0.1057,0.18144441,2.7370718,16.262897,3,0.375,0,22,2,8,4,3,0.375,20,0,7.276021,6.3998122,5.9915638,6.276021,4.1258979,3.254601,3.0504768,3.5485475,0,0,0.68640929,6,0,-0.78542739,-0.19846211,-0.12665828,2.1738937,-0.8107661,-0.069795676,-0.037,2.2912621,-0.5028286,-0.054299999,-0.023986841,2.4182742,1.65341,2.9918468,2.9918468,2.2243447,2.2243447,-1.7671493,0,1.3829538,3.8310416,0,14,14,1,0,9,4.8395061,8,7.2997561,3.809427,6.1160107,3.0897653,1,0,1,0,0.96100003,-1.47702,3.9846382,0,1,1,1,0,3,0,0,0,0.37800992,-0.37800992,0.40058634,0.78314465,74.625397,45.216946,0,8.458519,0,0,0,18.017035,0,0,0,0,13.566921,0,0.91514564,0.19754194,0.084854342,0.084854342,0.80245805,0,146.31789,31.583956,13.566921,13.566921,128.30086,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,3,1,0,0,0,0,2.3218,0,5.6876111,23.862217,0,0,3.185575,0,17.643185,37.736813,99.978043,3.9346001,23.862217,0,0,3.185575,0,55.379993,5.6876111,99.978043,17.07,0.71696228,4,2.5130155,5.9492674,159.88481,163.29469,13.566921,0,0,0,137.85938,8.458519,13.566921,126.199,108,6,34 O=C(O)CCCC(=O)O,Pentanedioic acid,DSSTox2DMolFile,2.3610001,110-94-1,17.342344,0,0,2,3,4,0,0,0,17,4,8,9,3,25.877228,1.5221899,0,0,5,0,0,8,0,0,4,0,0,2.9439492,-2.4829106,-0.51712912,0.44855496,2.5428853,-2.4498572,-0.47976762,0.39344737,2.6006243,-2.2716095,-0.30442604,0.58283746,2.7568545,10.661656,4,0.5,0,16,2,8,4,4,0.5,14,0,7.276021,4.8322439,3.1213202,3.2760208,4.1258979,2.5625687,1.7071068,1.8164966,0,0,0.96197981,6,0,-0.73564464,-0.47148731,0.090073541,2.0509739,-0.87660283,-0.39659312,0.037983581,2.0708132,-0.51616836,-0.23739533,0.20647041,2.2513359,4.5151591,8.9115162,3.2596338,-0.72597373,-0.57725853,-0.044819921,0,1.9090424,3.0788138,-1.9820281,4.5899472,14,1.0944089,5.7089009,9,4.8395061,8,7.1872501,3.7420247,5.994,2.9883184,4,2,1,0,-0.082000002,0.45217001,3.0196626,0,1,0,1,0,4,0,0,0,0.82182485,-0.82182485,0.36684233,0.31831241,15.808495,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.56867695,0.41390905,0.20695452,0.43132308,0.58609098,0.22436856,74.559326,54.267685,27.133842,56.550838,76.842484,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,131.11017,0,0,0,131.11017,0,3,0,0,0,0,0,0.32589999,0,15.490929,47.724434,50.770454,0,0,0,0,56.605217,0,2.9122601,47.724434,0,50.770454,0,0,56.605217,15.490929,0,74.599998,0.71696228,4,2.5130155,5.9492674,131.11017,128.95384,0,0,0,0,47.425484,29.416998,54.267685,132.11499,108,6,34 O=C(OC)CCCCCCC,Octanoic acid methyl ester,DSSTox2DMolFile,3.536,111-11-5,29.446274,1,0,0,1,1,0,0,0,29,0,1,11,8,35.293472,1.2170163,0,0,9,0,0,18,0,0,2,0,0,2.9029341,-2.6754827,-0.15775083,0.052962035,2.6238642,-2.5227983,-0.025770558,0.123,2.781091,-2.4279311,0.064731307,0.1057,2.8706167,22.551725,6,0.60000002,0,28,1,10,7,7,0.69999999,27,0,8.5270977,7.5591373,6.7426405,6.8199911,5.3080606,4.3771567,3.5606601,3.615355,0,0,0.72783881,9,0,-0.80132109,-0.32455346,-0.10703796,2.3603745,-0.84515727,-0.20070232,-0.037,2.4806235,-0.53189373,-0.10976614,-0.054299999,2.5719626,2.3868418,3.8687913,3.8687913,3.0292025,3.0292025,-2.5477035,0,0.95502889,4.5778971,0,14,14,1,0,11,8.1000004,7.9012346,10.06763,7.3419299,7.1001606,6.7196212,2,0,1,0,2.8699999,-2.7839401,4.7088337,0,1,0,1,0,6,0,0,0,0.5628652,-0.5628652,0.48312059,0.53054273,108.45092,15.808495,0,35.658428,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.83859646,0.084273353,0.084273353,0.16140355,0.91572666,0.077130198,159.91785,16.070677,16.070677,30.779177,174.62634,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.69702,0,0,0,190.69702,0,5,0,0,0,0,0.18181819,2.5199001,0,7.7454643,34.862103,0,0,35.383869,0,0,113.21043,33.326015,4.5391998,34.862103,0,0,0,0,113.21043,7.7454643,68.709885,26.299999,0.64681429,4.321928,2.9723837,6.5256462,190.69702,192.48355,13.566921,0,0,0,159.91785,17.212255,13.566921,158.241,206,9,40 O=C(OC)C#CCCCCC,2-Octynoic acid methyl ester,NIST3DMolFile,4.04,111-12-6,26.779102,1,0,0,1,1,0,0,0,25,0,1,11,8,32.264111,1.2905644,0,0,9,0,0,14,0,0,2,0,0,2.919466,-2.6143298,-0.23575994,0.052991696,2.5580583,-2.4495115,-0.098237522,0.123,2.7223234,-2.3685257,0.048282575,0.1057,2.8056602,18.178898,5,0.5,0,24,1,10,5,6,0.60000002,22,1,8.5270977,7.1449237,6.3284273,6.8199911,5.3080606,3.8771567,3.0606601,3.615355,0,0,0.72783881,9,0,-0.79577714,-0.41225457,-0.10700831,2.1709449,-0.85181898,-0.28187051,-0.037,2.2931955,-0.5306415,-0.11609625,-0.054299999,2.3962877,2.2244811,3.6957557,3.6957557,3.253617,3.253617,-2.850081,0,2.2305348,4.4094992,0,14,14,1,0,11,8.1000004,7.9012346,8.7977037,6.3178759,6.0255847,5.0529819,2,0,1,0,2.7320001,-3.30864,4.5901666,0,1,1,1,0,5,0,0,0,0.61979389,-0.61979389,0.54855758,0.46627644,92.642426,15.808495,0,35.658428,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.83859646,0.16717184,0.084273353,0.16140355,0.83282816,0.077130198,159.91785,31.879171,16.070677,30.779177,158.81786,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.69702,0,0,0,190.69702,0,5,0,0,0,0,0.18181819,1.743108,0,7.7454643,34.862103,34.061146,0,35.383869,0,0,75.473625,33.326015,4.3934002,34.862103,0,0,34.061146,0,75.473625,7.7454643,68.709885,26.299999,0.64681429,4.321928,2.9723837,6.5256462,190.69702,192.48355,13.566921,0,0,0,159.91785,17.212255,13.566921,154.209,206,9,40 O=C(CCCCCC)C,2-Octanone,DSSTox2DMolFile,2.855,111-13-7,25.550688,1,0,0,1,1,0,0,0,25,0,1,9,7,28.096405,1.1238562,0,0,8,0,0,16,0,0,1,0,0,2.7601418,-2.6572616,0.022977512,0.034142766,2.6077187,-2.509526,0.123,0.123,2.7611511,-2.4091074,0.1057,0.1057,2.8578811,18.449312,5,0.625,0,24,1,8,7,5,0.625,23,0,7.112884,6.4437823,6.0355339,6.112884,4.2700558,3.7647843,3.5606601,3.6927054,0,0,0.68640929,7,0,-0.79971904,-0.1370225,-0.12585723,2.2984009,-0.81082487,-0.037,-0.037,2.4209399,-0.53167748,-0.054299999,-0.054299999,2.5153615,1.6571084,2.6396184,2.6396184,2.7362959,2.7362959,-2.1304529,0,0.68980438,3.9078026,0,14,14,1,0,9,6.125,8,8.0597343,5.4008284,6.9492502,4.8365822,1,0,1,0,2.3399999,-2.19926,4.0462008,0,1,0,1,0,5,0,0,0,0.2960476,-0.2960476,0.51034415,1,92.642426,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,1,0,0,0,1,2.5458,0,5.6876111,23.862217,0,0,0,0,0,94.342026,66.652031,3.944,23.862217,0,0,0,0,94.342026,5.6876111,66.652031,17.07,0.71696228,4,2.6734166,5.9311342,159.88481,163.29469,13.566921,0,0,0,137.85938,8.458519,13.566921,128.215,114,6,32 O=C(O)CCCCCC,N-Heptanoic acid,DSSTox2DMolFile,2.8870001,111-14-8,23.259102,1,0,0,1,2,0,0,0,23,2,4,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,2.7601418,-2.6508703,-0.33624518,0.31047317,2.6051428,-2.5027406,-0.27669266,0.30315164,2.7574637,-2.4058709,-0.16735956,0.42282996,2.8491445,16.262897,5,0.625,0,22,1,8,6,5,0.625,21,0,7.112884,5.890996,5.0355339,5.112884,4.2700558,3.4883912,3.0606601,3.115355,0,0,0.76441699,7,0,-0.79937869,-0.33080134,0.017137313,2.2557633,-0.8725341,-0.2107062,0.01281846,2.3758972,-0.53145224,-0.17302988,0.11750833,2.4659839,2.2713165,4.7858944,1.9785633,1.9400865,2.0196295,-1.6125119,0,0.95450437,3.6690552,-0.99027771,4.9920125,14,1.0562465,2.762229,9,6.125,8,8.0597343,5.4008284,6.9492502,4.8365822,2,1,1,0,2.164,-1.85639,3.7449789,0,1,0,1,0,5,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,92.642426,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.81186503,0.18053931,0.090269655,0.18813498,0.81946069,0.097865328,122.01785,27.133842,13.566921,28.275419,123.15942,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.29326,0,0,0,150.29326,0,4,0,0,0,0,0,2.0414,0,7.7454643,23.862217,25.385227,0,0,0,0,94.342026,33.326015,3.6394801,23.862217,0,25.385227,0,0,94.342026,7.7454643,33.326015,37.299999,0.71696228,4,2.6734166,5.9311342,150.29326,151.84775,0,0,0,0,108.45092,14.708499,27.133842,130.187,114,6,32 O=C(O)CCCCCC(=O)O,Heptanedioic acid,DSSTox2DMolFile,2.4159999,111-16-0,23.529516,0,0,2,3,4,0,0,0,23,4,8,11,5,33.370892,1.4509083,0,0,7,0,0,12,0,0,4,0,0,2.9224656,-2.6129882,-0.51599663,0.44747376,2.6059616,-2.5041676,-0.47703934,0.39323181,2.7263839,-2.3801417,-0.30391979,0.58149636,2.8388274,15.034484,6,0.60000002,0,22,2,10,6,6,0.60000002,20,0,8.6902342,6.2464576,4.5355339,4.6902347,5.1258979,3.5625687,2.7071068,2.8164966,0,0,0.89195871,8,0,-0.78365338,-0.45564494,0.087611467,2.2497284,-0.8736636,-0.34767339,0.03785703,2.3270669,-0.52867013,-0.23529914,0.20380591,2.455806,4.5399952,9.113555,3.4953141,0.0034391072,0.16161667,-0.58805877,0,1.909012,3.9875813,-1.9807074,4.6812687,14,1.1002024,5.5423441,11,6.6942148,10,9.1894398,5.4815207,8.0428753,4.5792823,4,2,1,0,0.80199999,-0.26482001,3.9690318,0,1,0,1,0,6,0,0,0,0.82182544,-0.82182544,0.36682582,0.31831238,47.425484,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.6524806,0.33348879,0.1667444,0.34751937,0.66651118,0.18077499,106.17632,54.267685,27.133842,56.550838,108.45947,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,162.72716,0,0,0,162.72716,0,4,0,0,0,0,0,1.1061,0,15.490929,47.724434,50.770454,0,0,0,0,94.342026,0,3.83566,47.724434,0,50.770454,0,0,94.342026,15.490929,0,74.599998,0.64681429,4.321928,2.9078338,6.526093,162.72716,166.00879,0,0,0,0,79.042473,29.416998,54.267685,160.16899,204,8,42 BrCCCCCC,Hexane 1-bromo-,DSSTox2DMolFile,3.937,111-25-1,22.278309,1,0,0,1,0,0,0,0,20,0,0,7,7,22.823071,1.1411536,0,1,6,0,0,13,0,0,0,0,0,2.4474728,-2.6486435,-0.024560107,0.034566827,2.5863659,-2.499249,0.123,0.41584259,2.7454467,-2.3958166,0.1057,0.43557268,2.8462043,15.501691,4,0.66666669,0,19,0,6,6,4,0.66666669,19,0,5.5355339,6.499495,4.5355339,4.5355339,3.4142137,4.0958371,2.7071068,2.7071068,0,0,1.0057735,6,0,-0.79939407,-0.1841023,-0.12543318,2.1780894,-0.75505924,-0.037,0.14743413,2.3330696,-0.53096902,-0.054299999,0.15163597,2.413528,0.3508589,0.94662941,0.94662941,3.337431,3.337431,-2.303148,0,0,3.4961371,0,14,14,1,0,7,6,6,9.9318075,9.0577278,9.6787872,12.851374,0,0,1,0,3.3310001,-2.7587099,3.7504284,1,1,0,1,0,4,0,0,0,0.080782481,-0.080782481,0.83701205,1,92.642426,15.852162,0,0,0,0,0,0,43.624847,0,0,0,0,0,1,0.28678024,0,0,0.71321976,0,152.11945,43.624847,0,0,108.49459,0,0.5,1,0,0,0,0,1,0,0,0,1,0,152.11945,0,0,0,152.11945,0,3,1,0,0,0,1,2.9616001,0,0,0,18.737934,0,0,0,0,75.473625,79.280106,3.7936001,0,0,0,0,0,75.473625,18.737934,79.280106,0,0.80309099,3.5849626,2.398303,5.1689868,152.11945,151.09763,0,0,0,0,152.11945,0,0,165.07399,56,4,22 NCCCCCC,1-Hexanamine,DSSTox2DMolFile,2.78,111-26-2,21.661896,1,0,0,1,1,0,0,0,22,1,2,7,6,23.994362,1.0906528,0,0,6,0,0,15,0,1,0,0,0,2.4474728,-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 OCCCCCC,Hexyl alcohol,DSSTox2DMolFile,2.6210001,111-27-3,20.697102,1,0,0,1,1,0,0,0,21,1,2,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,2.4474728,-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 OCCCCCO,1 5-Pentanediol,DougDB3DMolFile,1.066,111-29-5,18.405516,1,0,0,1,2,0,0,0,19,2,4,7,5,24.081432,1.2674438,0,0,5,0,0,12,0,0,2,0,0,2.4474728,-2.6164834,-0.68086076,0.7369833,2.5791907,-2.5601692,-0.65969682,0.58216357,2.6678905,-2.3805201,-0.56770682,0.82925987,2.8130136,13.118484,4,0.66666669,0,18,0,6,6,4,0.66666669,18,0,5.5355339,4.4299612,3.5355339,3.5355339,3.4142137,2.6324556,2,2,0,0,0.80190569,6,0,-0.80476344,-0.39894369,0.15232915,2.1316926,-0.87722772,-0.31706688,-0.0014346007,2.1937973,-0.529746,-0.25311133,0.23399001,2.333477,2.6618438,4.2110777,2.0087132,0.2463631,0.2463631,-0.10622515,0,0,2.8019526,0,14,14,1,0,7,6,6,7,6,6,6,2,2,1,0,0.228,0.20923001,2.8899331,0,1,0,1,0,4,0,0,0,0.44085199,-0.44085199,0.41307402,0.5,47.425484,0,0,44.116947,0,0,0,0,0,0,0,27.133842,0,0,0.77136254,0.22863746,0.22863746,0.22863746,0.77136254,0,91.542435,27.133842,27.133842,27.133842,91.542435,0,0.5,1,0,0,0,0,1,0,0,0,1,0,118.67628,0,0,0,118.67628,0,3,0,0,0,0,1,0.14129999,50.770454,0,0,41.852516,0,0,0,0,56.605217,0,2.8022599,0,50.770454,0,0,0,56.605217,41.852516,0,40.459999,0.80309099,3.5849626,2.398303,5.1689868,118.67628,114.79279,0,0,0,0,91.542435,0,27.133842,104.14899,56,4,22 OCCNCCO,Ethanol 2 2'-iminobis-,DSSTox2DMolFile,1.206,111-42-2,17.078724,1,0,0,1,3,0,0,0,18,3,6,7,4,27.004902,1.5002724,0,0,4,0,0,11,0,1,2,0,0,2.4474728,-2.5686927,-0.63538629,0.69027042,2.4969049,-2.770386,-0.70285648,0.57943356,2.3298266,-2.3057384,-0.52428305,0.78519207,2.7463746,12.685277,4,0.66666669,0,17,0,6,6,4,0.66666669,17,0,5.5355339,4.2228541,2.8284271,2.8284271,3.4142137,2.3395624,1,1,0,0,0.86547029,6,0,-0.83989036,-0.39063522,0.15234387,2.0293076,-1.153789,-0.4891544,-0.0007791727,1.9124432,-0.51569492,-0.24926777,0.20845783,2.2426119,4.6886458,5.0048151,2.1346238,-2.2092636,-0.64120895,0.42143208,0,0,2.679498,0.97307229,14,5.4420543,1.1318967,2.154897,7,6,6,7,6,6,6,3,3,1,0,-1.489,1.0476,2.7471364,0,1,0,1,0,4,0,0,0,0.65014184,-0.65014184,0.30887353,0.33656043,0,0,40.59901,0,44.116947,0,0,0,0,0,0,32.816418,0,0,0.34542832,0.27921173,0.27921173,0.65457165,0.7207883,0.37535995,40.59901,32.816418,32.816418,76.933365,84.715958,44.116947,0.5,1,0,0,0,0,1,0,0,0,1,0,117.53238,0,0,0,117.53238,0,3,0,0,0,0,1,-1.4394,68.781204,0,0,78.731674,0,0,0,0,0,0,2.7041299,0,50.770454,18.01075,0,0,0,78.731674,0,52.490002,0.80309099,3.5849626,2.398303,5.1689868,117.53238,108.66808,0,0,0,0,84.715958,0,32.816418,105.137,56,4,22 NCCCCCCC,1-Heptanamine,DSSTox2DMolFile,3.211,111-68-2,24.755482,1,0,0,1,1,0,0,0,25,1,2,8,7,26.958052,1.0783221,0,0,7,0,0,17,0,1,0,0,0,2.5300605,-2.6849048,0.022977512,0.11821323,2.6138277,-2.6752322,0.123,0.2142,2.7670064,-2.4309065,0.096270002,0.1057,2.8681457,17.924519,5,0.71428573,0,24,0,7,7,5,0.71428573,24,0,6.2426405,5.8199911,5.2426405,5.2426405,3.9142137,3.615355,3.2071068,3.2071068,0,0,0.66479522,7,0,-0.84145904,-0.1370225,-0.041786768,2.3039732,-1.3632627,-0.037,0.054200001,2.4245155,-0.53160793,-0.063730001,-0.054299999,2.5205717,2.0637403,1.3978901,0.69942629,-0.71553278,2.4540284,-1.7830284,0,0,3.6824608,0.999331,14,3.825726,1.0055746,4.3577881,8,7,7.1999998,8,7,7.1999998,7,1,2,1,0,2.0969999,-1.87176,3.7668405,0,1,0,1,0,5,0,0,0,0.13138734,-0.13138734,0.83194047,1,108.45092,0,20.299505,0,0,0,0,29.408449,0,17.742489,0,0,0,0,1,0.121115,0,0,0.87888503,0,146.49292,17.742489,0,0,128.75043,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,146.49292,0,0,0,146.49292,0,4,0,0,0,0,1,1.9155,32.897186,0,0,18.439579,0,0,0,0,94.342026,33.326015,3.7813399,0,0,0,0,32.897186,94.342026,18.439579,33.326015,26.02,0.75787848,3.8073549,2.6100054,5.5676222,146.49292,147.54016,0,0,0,0,128.75043,0,17.742489,115.22,84,5,26 N#CCCCCC#N,Hexanedinitrile,DSSTox2DMolFile,1.462,111-69-3,18.094343,1,0,0,1,2,0,0,0,16,0,2,8,4,22.490225,1.4056391,0,0,6,0,0,8,0,2,0,0,0,2.556658,-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 OCCCCCCC,Heptyl alcohol,DSSTox2DMolFile,3.105,111-70-6,23.790688,1,0,0,1,1,0,0,0,24,1,2,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,1,0,0,2.5300605,-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=CCCCCCC,N-Heptanal,DSSTox2DMolFile,2.9979999,111-71-7,22.457102,1,0,0,1,1,0,0,0,22,0,1,8,6,25.153042,1.1433201,0,0,7,0,0,14,0,0,1,0,0,2.5399699,-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=C(OC)C#CCCCCCC,2-Nonynoic acid methyl ester,NIST3DMolFile,4.3200002,111-80-8,29.872688,1,0,0,1,1,0,0,0,28,0,1,12,9,35.386658,1.2638092,0,0,10,0,0,16,0,0,2,0,0,2.9201326,-2.6494763,-0.23575994,0.052991696,2.5888276,-2.4813666,-0.098237522,0.123,2.756212,-2.4012449,0.048282575,0.1057,2.838614,20.365313,6,0.54545456,0,27,1,11,6,7,0.63636363,25,1,9.2342043,7.8520303,7.0355339,7.5270977,5.8080606,4.3771567,3.5606601,4.115355,0,0,0.72085333,10,0,-0.79928648,-0.41216522,-0.10700831,2.2584119,-0.85182035,-0.28158942,-0.037,2.3887084,-0.53150284,-0.11609063,-0.054299999,2.4816256,2.2212858,3.7431014,3.7431014,3.7698116,3.7698116,-3.3764746,0,2.2305701,4.8638892,0,14,14,1,0,12,9.090909,9,9.7959766,7.2708297,7.0827518,5.9354062,2,0,1,0,3.174,-3.8238599,5.0551124,0,1,1,1,0,6,0,0,0,0.61979389,-0.61979389,0.54855758,0.46627644,108.45092,15.808495,0,35.658428,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.85095227,0.15437444,0.077822022,0.14904772,0.84562558,0.071225695,175.72633,31.879171,16.070677,30.779177,174.62634,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,5,0,0,0,0,0.16666667,2.133208,0,7.7454643,34.862103,34.061146,0,35.383869,0,0,94.342026,33.326015,4.8551002,34.862103,0,0,34.061146,0,94.342026,7.7454643,68.709885,26.299999,0.61674827,4.4594316,3.1223855,6.7770391,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,168.23599,270,10,44 BrCCCCCCCC,Octane 1-bromo-,DSSTox2DMolFile,4.8699999,111-83-1,28.465481,0,0,1,2,0,0,0,0,26,0,0,9,9,28.724564,1.1047909,0,1,8,0,0,17,0,0,0,0,0,2.5950828,-2.6911919,-0.024560107,0.034566827,2.6246023,-2.5305235,0.123,0.41584253,2.7909939,-2.4376819,0.1057,0.43557248,2.8825655,19.874519,6,0.75,0,25,0,8,8,6,0.75,25,0,6.9497476,7.9137087,5.9497476,5.9497476,4.4142137,5.0958371,3.7071068,3.7071068,0,0,0.93536854,8,0,-0.80203199,-0.1841023,-0.12543318,2.3373818,-0.75506943,-0.037,0.14623691,2.4929187,-0.53173411,-0.054299999,0.14718468,2.5657067,0.3508338,1.0820928,1.0820928,4.3564024,4.3564024,-3.3462698,0,0,4.4049082,0,14,14,1,0,9,8,8,11.777784,10.843335,11.208486,14.190051,0,0,1,0,4.2150002,-3.78915,4.6749597,1,1,0,1,0,6,0,0,0,0.080782481,-0.080782481,0.83701205,1,124.25941,15.852162,0,0,0,0,0,45.216946,43.624847,0,0,0,0,0,1,0.23743168,0,0,0.7625683,0,183.73643,43.624847,0,0,140.11159,0,0.5,1,0,0,0,0,1,0,0,0,1,0,183.73643,0,0,0,183.73643,0,4,1,0,0,0,1,3.7418001,0,0,0,18.737934,0,0,0,0,113.21043,79.280106,4.717,0,0,0,0,0,113.21043,18.737934,79.280106,0,0.71696228,4,2.7942088,5.9168892,183.73643,188.15257,0,0,0,0,183.73643,0,0,193.12799,120,6,30 ClCCCCCCCC,1-chlorooctane,DSSTox2DMolFile,3.6700001,111-85-3,27.595482,0,0,1,2,0,0,0,0,26,0,0,9,9,28.724564,1.1047909,0,0,8,1,0,17,0,0,0,0,0,2.5950828,-2.6904094,-0.038340181,0.037846826,2.6256146,-2.5314453,0.123,0.36013809,2.7901654,-2.4385204,0.1057,0.31526914,2.8795478,19.004519,6,0.75,0,25,0,8,8,6,0.75,25,0,6.9497476,7.0836411,5.9497476,5.9497476,4.4142137,4.5088906,3.7071068,3.7071068,0,0,0.75114369,8,0,-0.80193251,-0.19708735,-0.12215318,2.3381898,-0.75845128,-0.037,0.13693434,2.4891884,-0.53173441,-0.054299999,0.12901647,2.5582271,0.36386439,1.1984054,1.1984054,4.0260849,4.0260849,-3.0727513,0,0,4.2095413,0,14,14,1,0,9,8,8,10.564281,9.5931435,9.7896605,11.260518,0,0,1,0,4.0089998,-3.4609001,4.4354687,1,1,0,1,0,6,0,0,0,0.11371323,-0.11371323,0.83426195,1,124.25941,18.119701,0,0,0,0,0,45.216946,0,29.581947,0,0,0,0,1,0.17202701,0,0,0.82797301,0,171.96106,29.581947,0,0,142.37912,0,0.5,1,0,0,0,0,1,0,0,0,1,0,171.96106,0,0,0,171.96106,0,4,1,0,0,0,1,3.5857,0,0,0,19.183437,0,0,0,0,113.21043,72.474655,4.4095998,0,0,0,0,0,113.21043,19.183437,72.474655,0,0.71696228,4,2.7942088,5.9168892,171.96106,175.12096,0,0,0,0,171.96106,0,0,148.677,120,6,30 NCCCCCCCC,1-Octanamine,DSSTox2DMolFile,3.3510001,111-86-4,27.849068,1,0,0,1,1,0,0,0,28,1,2,9,8,29.895315,1.0676898,0,0,8,0,0,19,0,1,0,0,0,2.5950828,-2.699646,0.022977512,0.11821323,2.6285481,-2.6758397,0.123,0.2142,2.7874405,-2.4455881,0.096270002,0.1057,2.8832152,20.110933,6,0.75,0,27,0,8,8,6,0.75,27,0,6.9497476,6.5270977,5.9497476,5.9497476,4.4142137,4.115355,3.7071068,3.7071068,0,0,0.66295272,8,0,-0.84146655,-0.1370225,-0.041786768,2.3705115,-1.3632635,-0.037,0.054200001,2.4976473,-0.53186125,-0.063730001,-0.054299999,2.5869448,2.0637255,1.4657894,0.76727682,-0.20579971,2.9634693,-2.3045597,0,0,4.1368465,0.99933052,14,3.8260212,1.0055779,4.3573837,9,8,8,9,8,8,8,1,2,1,0,2.539,-2.3869801,4.2288957,0,1,0,1,0,6,0,0,0,0.13138734,-0.13138734,0.83194047,1,124.25941,0,20.299505,0,0,0,0,45.216946,0,17.742489,0,0,0,0,1,0.10931814,0,0,0.89068186,0,162.30141,17.742489,0,0,144.55893,0,0.5,1,0,0,0,0,1,0,0,0,1,0,162.30141,0,0,0,162.30141,0,4,0,0,0,0,1,2.3055999,32.897186,0,0,18.439579,0,0,0,0,113.21043,33.326015,4.2430401,0,0,0,0,32.897186,113.21043,18.439579,33.326015,26.02,0.71696228,4,2.7942088,5.9168892,162.30141,166.06764,0,0,0,0,144.55893,0,17.742489,129.24699,120,6,30 OCCCCCCCC,Octyl alcohol,DSSTox2DMolFile,3.5829999,111-87-5,26.884274,1,0,0,1,1,0,0,0,27,1,2,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,2.5950828,-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 O=C(O)CCCCCCCC,Nonanoic acid,DSSTox2DMolFile,3.3510001,112-05-0,29.446274,1,0,0,1,2,0,0,0,29,2,4,11,8,35.293472,1.2170163,0,0,9,0,0,18,0,0,2,0,0,2.8027201,-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(CCCCCCCCC)C,2-Undecanone,DSSTox2DMolFile,4.5349998,112-12-9,34.831448,0,0,1,2,1,0,0,0,34,0,1,12,10,36.812492,1.0827204,0,0,11,0,0,22,0,0,1,0,0,2.8215833,-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=C(OCCCCCCCC)C,Acetic acid octyl ester,DougDB3DMolFile,4.0570002,112-14-1,32.53986,1,0,0,1,1,0,0,0,32,0,1,12,9,38.342155,1.1981924,0,0,10,0,0,20,0,0,2,0,0,2.8215833,-2.6924901,-0.14580594,0.048726816,2.63199,-2.5548887,-0.018811064,0.123,2.7889409,-2.4436045,0.066781051,0.1057,2.88099,24.73814,7,0.63636363,0,31,1,11,8,8,0.72727275,30,0,9.2342043,8.2662439,7.4497476,7.5270977,5.7700558,4.9040303,4.2071066,4.2844572,0,0,0.72085333,10,0,-0.80181515,-0.29294357,-0.11127318,2.4057086,-0.84522516,-0.18783198,-0.037,2.5272462,-0.53181732,-0.10528263,-0.054299999,2.6176131,2.3939099,3.8844483,3.8844483,3.2973032,3.2973032,-2.7896161,0,0.95508045,5.0322895,0,14,14,1,0,12,9.090909,11.111111,11.07052,8.3203554,10.105963,7.675889,2,0,1,0,3.3499999,-3.11115,5.1617827,0,1,0,1,0,7,0,0,0,0.56557661,-0.56557661,0.48161569,0.53281689,124.25941,0,29.408449,22.058474,0,14.708499,0,45.216946,0,0,0,0,13.566921,2.503756,0.85095227,0.077822022,0.077822022,0.14904772,0.92217797,0.071225695,175.72633,16.070677,16.070677,30.779177,190.43484,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,5,0,0,0,0,0.75,2.9100001,0,7.7454643,34.862103,20.926258,0,0,0,0,113.21043,66.652031,5.0008998,34.862103,0,0,0,0,113.21043,28.671722,66.652031,26.299999,0.61674827,4.4594316,3.1631424,6.7693229,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,172.26799,277,9,44 O=C(OCCCCCCCCCC)C,Acetic acid decyl ester,NIST3DMolFile,4.8800001,112-17-4,38.727032,0,0,1,2,1,0,0,0,38,0,1,14,11,44.362595,1.1674367,0,0,12,0,0,24,0,0,2,0,0,2.8545282,-2.7152276,-0.14580594,0.048726816,2.6503799,-2.5649211,-0.018811064,0.123,2.8146372,-2.4640791,0.066781051,0.1057,2.9020121,29.110968,9,0.69230771,0,37,1,13,10,10,0.76923078,36,0,10.648418,9.6804581,8.8639612,8.9413109,6.7700558,5.9040303,5.2071066,5.2844572,0,0,0.71001273,12,0,-0.80271739,-0.2928488,-0.11127318,2.5026948,-0.84522587,-0.18752971,-0.037,2.6343162,-0.53347343,-0.10527504,-0.054299999,2.7154694,2.3939059,4.0202103,4.0202103,4.316186,4.316186,-3.8326783,0,0.95508045,5.941061,0,14,14,1,0,14,11.076923,13.090909,13.074988,10.287,12.105148,9.6073141,2,0,1,0,4.2340002,-4.1415901,6.0881696,0,1,0,1,0,9,0,0,0,0.56557661,-0.56557661,0.48161569,0.53281689,155.8764,0,29.408449,22.058474,0,14.708499,0,76.833931,0,0,0,0,13.566921,2.503756,0.87074226,0.067489117,0.067489117,0.12925774,0.93251091,0.061768621,207.34332,16.070677,16.070677,30.779177,222.05183,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,238.12251,0,0,0,238.12251,0,6,0,0,0,0,0.78571427,3.6902001,0,7.7454643,34.862103,20.926258,0,0,0,0,150.94725,66.652031,5.9243002,34.862103,0,0,0,0,150.94725,28.671722,66.652031,26.299999,0.56466961,4.7004399,3.4139531,7.217494,238.12251,248.06598,13.566921,0,0,0,207.34332,17.212255,13.566921,200.32199,444,11,52 NCCCCCCCCC,1-Nonanamine,DSSTox2DMolFile,4.7010002,112-20-9,30.942654,1,0,0,1,1,0,0,0,31,1,2,10,9,32.812096,1.0584546,0,0,9,0,0,21,0,1,0,0,0,2.6476049,-2.7108369,0.022977512,0.11821323,2.6396379,-2.676151,0.123,0.2142,2.8024552,-2.4566839,0.096270002,0.1057,2.8945954,22.297346,7,0.77777779,0,30,0,9,9,7,0.77777779,30,0,7.6568542,7.2342043,6.6568542,6.6568542,4.9142137,4.615355,4.2071066,4.2071066,0,0,0.66148013,9,0,-0.84146917,-0.1370225,-0.041786768,2.4272621,-1.363265,-0.037,0.054200001,2.5593219,-0.53227931,-0.063730001,-0.054299999,2.6435194,2.0637209,1.5337113,0.83518338,0.30372173,3.4729006,-2.8260839,0,0,4.5912323,0.9993304,14,3.8261123,1.005579,4.3572583,10,9,9.1428576,10,9,9.1428576,9,1,2,1,0,2.9809999,-2.9022,4.6906314,0,1,0,1,0,7,0,0,0,0.13138734,-0.13138734,0.83194047,1,140.06792,0,20.299505,0,0,0,0,61.02544,0,17.742489,0,0,0,0,1,0.099615403,0,0,0.9003846,0,178.10991,17.742489,0,0,160.36742,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,178.10991,0,0,0,178.10991,0,5,0,0,0,0,1,2.6956999,32.897186,0,0,18.439579,0,0,0,0,132.07884,33.326015,4.70474,0,0,0,0,32.897186,132.07884,18.439579,33.326015,26.02,0.68007702,4.1699252,2.9572949,6.2278051,178.10991,184.59511,0,0,0,0,160.36742,0,17.742489,143.274,165,7,34 OCCCCCCCCCC,Decyl alcohol,DSSTox2DMolFile,4.335,112-30-1,33.071445,0,0,1,2,1,0,0,0,33,1,2,11,10,35.138229,1.0647948,0,0,10,0,0,22,0,0,1,0,0,2.6909156,-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 OCCCCCCCCCCC,Undecyl alcohol,DSSTox2DMolFile,4.9549999,112-42-5,36.165031,0,0,1,2,1,0,0,0,36,1,2,12,11,38.024452,1.0562348,0,0,11,0,0,24,0,0,1,0,0,2.7272427,-2.7230577,-0.21553424,0.28433552,2.6550758,-2.5676558,-0.12481922,0.27622572,2.8228345,-2.4708507,-0.12171812,0.34986848,2.9081376,26.236967,9,0.81818181,0,35,0,11,11,9,0.81818181,35,0,9.0710678,8.518281,8.0710678,8.0710678,5.9142137,5.5233345,5.2071066,5.2071066,0,0,0.67672676,11,0,-0.80473399,-0.22565097,-0.02487817,2.5079634,-0.87370706,-0.11799573,-0.024761312,2.6505225,-0.53432262,-0.11803357,0.042746693,2.7209969,1.332705,2.6696949,1.5726404,4.4837465,4.4837465,-3.7382863,0,0,5.3481698,0,14,14,1,0,12,11,11.111111,12,11,11.111111,11,1,1,1,0,4.0869999,-4.0387402,5.4984741,0,1,0,1,0,9,0,0,0,0.22042599,-0.22042599,0.82614315,1,171.68491,0,0,22.058474,0,0,0,92.642426,0,0,0,13.566921,0,0,0.93455744,0.065442584,0.065442584,0.065442584,0.93455744,0,193.74338,13.566921,13.566921,13.566921,193.74338,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,207.3103,0,0,0,207.3103,0,6,0,0,0,0,1,3.5095,25.385227,0,0,20.926258,0,0,0,0,169.81564,33.326015,5.4312801,0,25.385227,0,0,0,169.81564,20.926258,33.326015,20.23,0.61674827,4.4594316,3.236392,6.7631655,207.3103,218.87711,0,0,0,0,193.74338,0,13.566921,172.312,286,9,42 O=CCCCCCCCCCC,1-Undecanal,DSSTox2DMolFile,4.6900001,112-44-7,34.831448,0,0,1,2,1,0,0,0,34,0,1,12,10,36.812492,1.0827204,0,0,11,0,0,22,0,0,1,0,0,2.729702,-2.7159269,-0.15713541,0.033870693,2.649575,-2.5462964,-0.062084936,0.123,2.8196423,-2.4634006,0.036070101,0.1057,2.9033954,25.008554,9,0.81818181,0,33,1,11,10,9,0.81818181,32,0,9.0710678,8.3495598,7.9413114,8.0710678,5.9142137,5.3510575,5.115355,5.2071066,0,0,0.67672676,11,0,-0.80271065,-0.22212423,-0.1261293,2.4808233,-0.80805117,-0.1833517,-0.037,2.6260324,-0.53342348,-0.09973029,-0.054299999,2.6963763,1.6182882,2.7378871,2.7378871,4.5603271,4.5603271,-3.9720206,0,0.68982548,5.2709622,0,14,14,1,0,12,11,11.111111,11.07052,10.06763,10.105963,9.2878256,1,0,1,0,4.1820002,-3.95398,5.4642386,0,1,0,1,0,9,0,0,0,0.28829727,-0.28829727,0.71934009,1,155.8764,15.808495,0,0,22.058474,0,0,76.833931,0,0,0,0,13.566921,0,0.82815427,0.065442584,0.065442584,0.17184576,0.93455744,0.10640318,171.68491,13.566921,13.566921,35.625397,193.74338,22.058474,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,207.3103,0,0,0,207.3103,0,6,1,0,0,0,1,3.7161,0,0,44.007435,0,0,0,0,0,169.81564,33.326015,5.3291001,23.862217,0,0,0,0,169.81564,0,53.471233,17.07,0.61674827,4.4594316,3.236392,6.7631655,207.3103,218.87711,13.566921,0,0,0,171.68491,22.058474,13.566921,170.29599,286,9,42 OCCCCCCCCCCO,1 10-Decanediol,NIST3DMolFile,3.224,112-47-0,33.873447,1,0,0,1,2,0,0,0,34,2,4,12,10,39.646961,1.166087,0,0,10,0,0,22,0,0,2,0,0,2.7272427,-2.7142451,-0.69053155,0.73864877,2.6522977,-2.57686,-0.62153918,0.58267629,2.8082709,-2.4647701,-0.57458484,0.83664328,2.9021738,24.050554,9,0.81818181,0,33,0,11,11,9,0.81818181,33,0,9.0710678,7.9654951,7.0710678,7.0710678,5.9142137,5.1324553,4.5,4.5,0,0,0.73329741,11,0,-0.80366975,-0.39913002,0.13485821,2.4770734,-0.87397397,-0.28325787,-0.000658367,2.6008806,-0.53318441,-0.24399211,0.23548509,2.6877716,2.6654015,4.550148,2.3560183,2.5394087,2.5394087,-1.6567198,0,0,5.0738811,0,14,14,1,0,12,11,11.111111,12,11,11.111111,11,2,2,1,0,2.438,-2.0534201,5.2139254,0,1,0,1,0,9,0,0,0,0.44085199,-0.44085199,0.41307157,0.5,126.46796,0,0,44.116947,0,0,0,0,0,0,0,27.133842,0,0,0.86276543,0.13723454,0.13723454,0.13723454,0.86276543,0,170.5849,27.133842,27.133842,27.133842,170.5849,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,197.71875,0,0,0,197.71875,0,6,0,0,0,0,1,2.0918,50.770454,0,0,41.852516,0,0,0,0,150.94725,0,5.1107602,0,50.770454,0,0,0,150.94725,41.852516,0,40.459999,0.61674827,4.4594316,3.236392,6.7631655,197.71875,207.43016,0,0,0,0,170.5849,0,27.133842,174.284,286,9,42 OC(C=C)(C)C,3-Butyn-2-ol 2-methyl- (8CI 9CI),NIST3DMolFile,1.6109999,115-18-4,16.26993,1,1,0,0,1,0,0,0,16,1,2,6,5,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,3.2202296,-2.5375276,0.026028074,0.0980336,2.5111463,-2.5352128,-0.071876809,0.123,2.5393293,-2.2937829,0.1057,0.16072415,2.7526577,10.93207,1,0.2,0,15,1,5,2,1,0.2,14,0,5.2071066,4.2316709,3.784457,4.2071066,2.5606601,1.9205302,1.6969234,2.0606601,0,0,0.70608479,3,0,-0.79724252,-0.14493965,-0.10673814,2.0182557,-0.87408143,-0.22937533,-0.037,2.0767071,-0.52030355,-0.054299999,-0.048255373,2.2459919,1.3511962,2.5297399,1.4458946,0.93007427,0.93007427,-0.64677477,0,0.69314677,2.5450943,0,14,14,1,0,6,1.6326531,5.3333335,5.1585608,1.3530862,4.2584472,1.1633296,1,1,1,0,1.127,-0.53864998,2.5956371,0,1,0,1,0,1,0,0,0,0.22362232,-0.22362232,0.64950615,0.98917049,74.625397,0,0,0,0,0,0,29.408449,0,0,0,13.566921,0,0,0.88463581,0.36543444,0.11536422,0.11536422,0.63456553,0,104.03384,42.975372,13.566921,13.566921,74.625397,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,117.60076,0,0,0,117.60076,0,2,0,0,0,0,0,0.94330001,25.385227,0,0,0,0,0,0,17.643185,0,98.752823,2.6494801,0,25.385227,0,0,0,17.643185,0,98.752823,20.23,0.85240519,3.321928,1.5058231,4.7979026,117.60076,107.71227,0,0,0,0,104.03384,0,13.566921,86.133995,28,3,24 OC(C#C)(C)C,3-Butyn-2-ol 2-methyl-,DSSTox2DMolFile,1.689,115-19-5,14.936344,1,1,0,0,1,0,0,0,14,1,2,6,5,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,3.2387245,-2.4837427,-0.29289603,0.36662045,2.4898286,-2.5112441,-0.31680933,0.30554751,2.4907227,-2.2589777,-0.13592146,0.5073598,2.7114112,8.745656,0,0,0,13,0,5,2,1,0.2,12,1,5.2071066,4.0245638,3.5773504,4.2071066,2.5606601,1.7622819,1.5386752,2.0606601,0,0,0.70608479,3,0,-0.77820724,-0.25873649,-0.03524008,1.9155507,-0.87918681,-0.27506322,-0.037,1.9352355,-0.51923144,-0.11480759,0.092170961,2.1367829,1.2943864,3.5195181,2.1901736,0.61983812,0.61983812,-0.47637624,0,1.0986123,2.4297061,0,14,14,1,0,6,1.6326531,5.3333335,4.6244965,1.1794207,3.6049352,0.90903789,1,1,1,0,0.77100003,-0.96107,2.509232,0,1,0,1,0,1,0,0,0,0.27323911,-0.27323911,0.65938562,0.77744699,58.816898,0,0,0,0,0,0,45.216946,0,0,0,13.566921,0,0,0.88463581,0.49985954,0.11536422,0.11536422,0.50014043,0,104.03384,58.783867,13.566921,13.566921,58.816898,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,117.60076,0,0,0,117.60076,0,2,0,0,0,0,1,0.390508,25.385227,0,0,17.030573,31.488184,0,0,0,0,66.652031,2.5130799,0,25.385227,0,17.030573,0,0,31.488184,66.652031,20.23,0.85240519,3.321928,1.5058231,4.7979026,117.60076,107.71227,0,0,0,0,104.03384,0,13.566921,84.117996,28,3,24 ClC(Cl)(Cl)CO,Ethanol 2 2 2-trichloro-,DSSTox2DMolFile,2.5350001,115-20-8,12.862379,1,1,0,0,1,0,0,0,9,1,2,6,4,17.01955,1.8910611,0,0,2,3,0,3,0,0,1,0,0,3.1684899,-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,-0.30126312,0.0078272624,1.6337683,-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,-3.6914298e-005,11.43279,14,1.0004138,2.2007409e-005,6,1.6326531,5.3333335,11.949418,3.7441289,13.982117,7.4566941,1,1,1,0,1.10408,-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 P(=O)(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,Phosphoric acid triphenyl ester,DSSTox2DMolFile,4.8099999,115-86-6,48.519894,0,0,3,4,4,0,18,0,38,0,4,23,18,57.759235,1.51998,0,0,18,0,0,15,0,0,4,1,0,1.5988539,-2.3081055,-0.64563179,0.68698734,2.3907666,-2.2799566,-0.64424801,0.79512757,2.5619953,-1.9987942,-0.49735281,0.85431087,2.6883481,30.584105,6,0.23999999,18,40,0,25,2,6,0.23999999,22,0,15.959973,13.134888,10.160254,12.338653,11.234895,8.5353136,5.7320509,8.4494896,0,0,0.8146078,10,0,-0.74694818,-0.38509187,0.074512616,2.3752334,-1.2968477,-0.35589996,0.16129504,2.5622127,-0.40526253,-0.21605732,0.18774453,2.6736426,2.9254475,5.4354801,5.4354801,5.5223522,5.5223522,-5.9229512,1.3420357,9.7289476,9.2375736,0,14,14,1,0,17.811199,8.909091,5.7856674,13.84905,6.842278,4.401999,4.1199584,4,0,1,0,4.5570002,-4.9721799,9.3168421,0,1,18,1,3,6,0,0,0,0.80164677,-0.80164677,0.53782874,0.28203315,237.12743,25.375559,0,0,0,0,18.713068,0,0,15.729136,0,13.997915,0,0,0.89480072,0.09560287,0.045017611,0.10519926,0.90439713,0.060181651,278.23212,29.727053,13.997915,32.710983,281.21603,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,310.94308,0,0,0,310.94308,0,5,0,3,0,0,0.78260869,4.2613001,43.198654,0,0,0,0,0,0,264.64777,0,32.425125,8.8129997,22.433765,20.764891,0,15.730285,0,264.64777,0,16.694841,44.759998,0.45137304,5.643856,3.180918,8.782505,310.94308,381.98505,29.727053,0,0,0,262.50299,18.713068,29.727053,326.28799,1204,30,116 Clc1c([N+](=O)[O-])c(Cl)c(Cl)cc1Cl,Benzene 1 2 4 5-tetrachloro-3-nitro-,DSSTox2DMolFile,4.8200002,117-18-0,22.650793,0,0,1,1,0,0,6,0,14,0,0,13,11,27.793194,1.9852282,0,0,6,4,0,1,0,1,2,0,0,2.7963035,-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,-0.41656029,0.0067973421,1.990368,-0.80902576,-0.10757439,0.5610714,2.2215657,-0.49053019,-0.0053268303,0.53345144,2.2852168,3.7943854,0.48228994,0.48228994,4.9829335,4.9829335,-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 ClC1=C(Cl)C(=O)c2c(C1=O)cccc2,1 4-Naphthalenedione 2 3-dichloro-,DSSTox2DMolFile,6.3600001,117-80-6,26.231173,1,1,0,0,2,0,6,0,18,0,2,14,10,29.839369,1.6577427,0,0,10,2,0,4,0,0,2,0,0,2.1958582,-2.220098,-0.6224103,0.63420272,2.3281124,-2.2136819,-0.46419379,0.82986182,2.3594604,-1.9041125,-0.41606301,0.9400484,2.6416464,7.128828,0,0,6,19,3,15,1,0,0,10,0,10.292529,8.3936844,5.309401,6.2925286,6.6258979,4.6194921,3.0773504,4.3164964,0,0,0.97277707,6,0,-0.74063367,-0.44473815,0.068676718,2.1769319,-0.78763705,-0.25545737,0.28864998,2.2644584,-0.39935684,-0.19404459,0.39217466,2.4918265,3.6489775,1.8708584,1.8708584,4.1325054,4.1325054,-4.4041533,0,6.5131931,5.3990183,0,14,14,1,0,10.515555,3.8677685,1.648283,8.8830109,3.2214062,1.3580179,2.0439847,2,0,1,0,2.9920001,-4.3110199,5.4484997,0,1,11,1,2,0,0,0,0,0.72710198,-0.72710198,0.28479239,0.39284217,67.651054,0,9.0394926,0,16.917038,0,0,0,59.163895,0,0,0,27.133842,0,0.75514412,0.47968417,0.15082289,0.2448559,0.52031583,0.09403301,135.85445,86.297737,27.133842,44.05088,93.60759,16.917038,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,179.90532,0,0,0,179.90532,0,4,0,2,0,0,0,2.7548001,0,11.375222,0,0,54.095581,7.0012131,0,70.572739,0,78.297287,5.3835001,47.724434,0,0,13.372363,0,70.572739,11.375222,78.297287,34.139999,0.61744827,4.9068904,2.3496053,7.3568716,179.90532,229.25499,27.133842,0,0,0,135.85445,16.917038,27.133842,227.04599,263,25,74 O=C(c1c(O)cccc1)c1ccccc1,(2-hydroxyphenyl)-phenylmethanone,Chemidplus3DMolFile,4.23,117-99-7,31.15193,1,1,0,0,2,0,12,0,25,1,3,15,12,32.771408,1.3108563,0,0,13,0,0,10,0,0,2,0,0,1.9128747,-2.2203543,-0.64789963,0.69860536,2.2412448,-2.1344533,-0.53807992,0.80591482,2.3634856,-1.8996722,-0.49986199,0.85431087,2.5619142,11.89007,2,0.125,12,26,1,16,0,2,0.125,13,0,10.673362,8.0516148,7.1961522,8.6733618,7.2876935,4.6657648,4.2380338,6.1329932,0,0,0.76163095,8,0,-0.76012486,-0.3880544,0.079978727,2.2351379,-0.77765667,-0.26386139,0.16445385,2.366024,-0.42812589,-0.21605732,0.19305076,2.5387919,2.4800668,5.3552117,3.2994678,3.1852493,3.0990777,-3.3207762,0,7.4361405,5.9070182,-0.35150912,7.2659674,14,1.9124322,0.25820333,11.484375,5.3650794,2.7654321,7.5647187,3.4162567,1.7122496,1.722868,2,1,1,0,3.1110001,-3.0957401,5.941771,0,1,12,1,2,2,0,0,0,0.47635257,-0.47635257,0.41469204,0.60145217,144.48499,2.2085397,8.458519,8.458519,0,0,0,0,0,0,13.566921,0,13.566921,0,0.92887384,0.14225236,0.071126178,0.071126178,0.85774767,0,177.17749,27.133842,13.566921,13.566921,163.61057,0,0.5,1,0,0,0,0,1,0,0,0,1,0,190.74442,0,0,0,190.74442,0,4,1,2,0,0,0.86666667,2.6231999,25.385227,5.6876111,0,0,30.233366,0,0,158.78867,0,5.2434282,5.79813,23.862217,25.385227,0,11.614578,0,158.78867,5.6876111,0,37.299999,0.59002918,5,2.7514255,7.5171309,190.74442,247.02383,13.566921,0,0,0,155.15205,8.458519,27.133842,198.22099,362,21,74 Brc1c(O)c(Br)cc(Br)c1,Phenol 2 4 6-tribromo-,DSSTox2DMolFile,4.9099998,118-79-6,22.512379,0,0,2,2,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,3,6,0,0,3,0,0,1,0,0,2.5427721,-2.1265352,-0.66520393,0.68229204,2.1362739,-1.9067115,-0.3084299,1.0568618,2.4227593,-1.7891984,-0.25258824,1.1251547,2.5037253,7.149621,0,0,6,13,0,10,1,0,0,7,0,7.7236147,9.4937973,3.1547005,3.7236147,4.6090608,4.8242488,1.6547005,2.2996597,0,0,1.5312347,5,0,-0.75105464,-0.39734378,0.04874764,1.8726108,-0.76165354,-0.12816277,0.52209836,2.178582,-0.42677736,-0.072299175,0.60887766,2.2603476,1.7238925,2.8450537,0.87652254,3.8665941,3.9322982,-3.8059115,0,3.5782685,4.6773539,-0.3668628,7.2369943,14,1.9295077,0.27248791,8.1000004,2.9387755,1.75,12.884697,4.9214234,3.0542157,6.341105,1,1,1,0,4.0619998,-4.2940998,4.9997878,0,1,6,1,1,0,0,0,0,0.33152217,-0.33152217,0.43183944,0.56984031,33.869198,4.5044155,8.458519,0,0,0,0,130.87454,0,0,13.566921,0,0,0,1,0.75515634,0,0,0.24484368,0,191.27361,144.44147,0,0,46.83213,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,191.27361,0,0,0,191.27361,0,3,0,1,0,0,0,3.6796999,25.385227,0,0,0,0,9.1653137,0,35.286369,0,143.10571,5.1206799,0,25.385227,9.1653137,5.2434282,0,35.286369,0,137.86227,20.23,0.72192812,4.321928,2.0634208,6.3502398,191.27361,214.06059,0,0,0,0,177.70668,0,13.566921,330.80099,110,13,48 Clc1c(C(=O)O)cccc1,Benzoic acid 2-chloro-,DSSTox2DMolFile,2.55,118-91-2,19.437965,1,1,0,0,2,0,6,0,15,2,4,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,0,2,0,0,2.4522195,-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 O=[N+]([O-])c1c(O)ccc(C)c1,Phenol 4-methyl-2-nitro-,DSSTox2DMolFile,3.5699999,119-33-5,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.5185201,-2.258286,-0.43352577,0.54295564,2.2904763,-2.1235361,-0.32885596,0.55721104,2.4422204,-1.9959834,-0.2449204,0.70027494,2.54653,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1090608,3.0503957,2.2380338,3.0436769,0,0,0.89277524,5,0,-0.7497375,-0.43428114,0.071877211,2.1117063,-0.80973732,-0.19312578,0.083297297,2.2561009,-0.49210873,-0.14904746,0.22423674,2.3572352,3.6048665,4.4149399,2.176451,2.0970299,1.9320608,-2.0786111,0,4.4474316,3.9707584,-0.74626863,6.5314789,14,1.7619083,0.81762755,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,4,1,1,0,1.8660001,-2.28708,3.8826573,1,1,6,1,1,1,0,0,0,0.71730775,-0.71730775,0.43573132,0.360017,45.216946,19.836529,0,8.458519,0,0,6.6995511,18.017035,0,0,13.566921,0,33.931049,0,0.72118604,0.44957495,0.23284054,0.27881399,0.55042505,0.045973442,105.09595,65.515007,33.931049,40.6306,80.21154,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.2397416,6.6242061,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,148,14,52 O=C(/C(=N/O)/C)c1ccccc1,1 2-Propanedione 1-phenyl- 2-oxime,NIST2DMolFile,2.96,119-51-7,24.545137,1,1,0,0,3,0,6,0,21,1,4,12,7,33.180016,1.5800008,0,0,9,0,0,9,0,1,2,0,0,2.3705101,-2.228456,-0.56012058,0.62162393,2.2921162,-2.2784338,-0.46201524,0.71651024,2.3014674,-1.9456717,-0.4248524,0.76517594,2.59266,10.796863,2,0.16666667,6,21,2,12,1,2,0.16666667,13,0,8.9746914,6.6894269,5.3867512,6.2675848,5.7532187,3.5384145,2.9106836,4.0605135,0,0,0.80186921,7,0,-0.75254047,-0.38823351,0.066188559,2.102562,-0.87897384,-0.30139178,0.14688636,2.1749945,-0.46680936,-0.19231568,0.18337826,2.401937,4.0941682,5.8985662,2.9667211,1.554338,1.5632169,-2.0272295,0,5.1512637,4.6241059,-0.98507243,5.1805201,14,1.0816172,6.5903559,10.083333,4.8888888,2.7777777,6.8251495,3.1769259,1.7475294,1.8069162,3,1,1,0,1.5599999,-1.84372,4.6701512,0,1,7,1,1,2,0,0,0,0.44352302,-0.44352302,0.47628036,0.64310348,81.251015,29.408449,6.6995511,0,8.458519,0,0,0,27.850786,0,0,0,13.566921,0,0.86829668,0.24766135,0.081124775,0.13170335,0.75233865,0.050578572,145.20979,41.417706,13.566921,22.02544,125.81754,8.458519,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,167.23524,0,0,0,167.23524,0,4,1,1,0,0,0.66666669,1.7194,0,8.4443588,25.604103,0,27.047791,19.399862,0,88.215919,0,33.326015,4.6510301,23.862217,19.399862,25.604103,3.185575,0,88.215919,8.4443588,33.326015,49.66,0.65002245,4.5849624,2.5553029,6.856771,167.23524,192.18097,24.452183,0,0,0,110.65946,15.158071,41.417706,163.17599,202,15,54 O=C(c1ccccc1)c1ccccc1,Methanone diphenyl-,DSSTox2DMolFile,3.8699999,119-61-9,30.34993,1,1,0,0,1,0,12,0,24,0,1,14,12,28.714102,1.1964209,0,0,13,0,0,10,0,0,1,0,0,1.8410892,-2.2169514,-0.64789987,0.69860518,2.2239871,-2.1380906,-0.53807992,0.80591482,2.3222389,-1.8904934,-0.49986199,0.85431087,2.5526593,11.89007,2,0.13333334,12,25,1,15,0,2,0.13333334,12,0,9.8031187,7.6817508,7.2735028,8.8031187,6.8770099,4.5254912,4.3213673,6.2996597,0,0,0.71742779,8,0,-0.75229549,-0.38805467,0.079978652,2.2055237,-0.77657133,-0.26386139,0.16445385,2.3245893,-0.40665177,-0.21605732,0.19305076,2.5149007,1.7097703,3.5408545,3.5408545,3.5387552,3.5387552,-3.5826302,0,7.2305365,5.6993146,0,14,14,1,0,10.515555,5.1855955,2.75,6.6958628,3.1728818,1.6315471,1.5175129,1,0,1,0,3.421,-3.45769,5.7991276,0,1,12,1,2,2,0,0,0,0.28657293,-0.28657293,0.68235767,1,162.50203,0,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.92647749,0.073522501,0.073522501,0.073522501,0.92647749,0,170.96054,13.566921,13.566921,13.566921,170.96054,0,0.5,1,0,0,0,0,1,0,0,0,1,0,184.52747,0,0,0,184.52747,0,4,1,2,0,0,0.85714287,2.9175999,0,5.6876111,0,0,30.233366,0,0,176.43184,0,0,5.63165,23.862217,0,0,6.37115,0,176.43184,5.6876111,0,17.07,0.61744827,4.9068904,2.7419138,7.3025255,184.52747,239.9433,13.566921,0,0,0,162.50203,8.458519,13.566921,182.222,307,18,68 O=C(OCC)c1ccc(O)cc1,ethyl 4-hydroxybenzoate,DSSTox2DMolFile,3.5699999,120-47-8,24.913931,1,1,0,0,2,0,6,0,22,1,3,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.2673137,-2.3712475,-0.64125735,0.70453554,2.3638906,-2.3865159,-0.53807992,0.80591482,2.3805254,-2.1444809,-0.49986199,0.85431087,2.5983784,13.80607,2,0.16666667,6,22,1,12,2,3,0.25,15,0,8.9746914,6.7802181,5.5165076,6.2675848,5.736382,3.6990042,2.7784741,3.6734333,0,0,0.81482613,8,0,-0.76687765,-0.38025758,0.083391428,2.1072721,-0.8315593,-0.26386139,0.16445385,2.2081883,-0.51357371,-0.21605732,0.19305076,2.3772154,3.2582676,5.8156362,3.8570757,1.6278884,1.5949129,-1.8701693,0,4.4143581,4.5431581,-0.13679475,7.8000445,14,1.4904858,0.087697484,10.083333,4.8888888,3.1141868,7.4624853,3.5079942,2.1805048,2.1815295,3,1,1,0,1.88,-1.7318701,4.5499196,0,1,6,1,1,2,0,0,0,0.74715996,-0.74715996,0.39581874,0.39890227,92.642426,2.2085397,8.458519,22.058474,0,14.708499,0,0,0,0,13.566921,0,16.070677,0,0.81864095,0.17463255,0.09469267,0.18135902,0.82536745,0.08666636,138.93488,29.637598,16.070677,30.779177,140.07646,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,0,1,0,0,0.83333331,1.5689,25.385227,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,0,38.569443,4.4063301,34.862103,25.385227,0,8.4290028,0,70.572739,28.671722,33.326015,46.529999,0.65002245,4.5849624,2.6897535,6.831584,169.71407,191.5697,13.566921,0,0,0,125.36796,17.212255,27.133842,166.17599,211,14,54 O=C(OCC(C)C)c1ccccc1,Benzoic acid isobutyl ester (6CI 7CI 8CI),DougDB3DMolFile,3.98,120-50-3,30.299103,1,1,0,0,1,0,6,0,27,0,1,13,10,35.025246,1.2972313,0,0,11,0,0,14,0,0,2,0,0,2.1869674,-2.5919924,-0.55725509,0.60925609,2.5610704,-2.5610108,-0.45544511,0.69369394,2.6163497,-2.3578119,-0.42396948,0.73908454,2.7950938,18.178898,3,0.23076923,6,27,1,13,3,4,0.30769232,20,0,9.681798,7.9877048,7.1712084,7.9746914,6.1983771,4.4205561,3.7236323,4.7127786,0,0,0.74079597,8,0,-0.78253061,-0.36341569,0.065844513,2.255857,-0.83922112,-0.23813131,0.14646025,2.322715,-0.52988625,-0.19222413,0.16903174,2.5016437,2.4333792,3.9824648,3.9824648,2.6119282,2.6119282,-2.6525354,0,4.2135429,5.2448688,0,14,14,1,0,11.076923,5.671875,4.1522493,8.4107523,4.197648,3.0064535,2.7157981,2,0,1,0,3.1600001,-2.49736,5.3263721,0,1,6,1,1,3,0,0,0,0.55720788,-0.55720788,0.53075033,0.53489202,140.06792,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.84225035,0.082365535,0.082365535,0.15774962,0.91763449,0.075384088,164.33493,16.070677,16.070677,30.779177,179.04343,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,4,0,1,0,0,0.84615386,2.4993999,0,7.7454643,10.999887,20.926258,31.458588,0,0,88.215919,0,66.652031,5.15625,34.862103,0,4.4107962,3.185575,0,88.215919,28.671722,66.652031,26.299999,0.6193822,4.7004399,2.8245966,7.0633945,195.11411,221.54413,13.566921,0,0,0,164.33493,17.212255,13.566921,178.231,274,14,58 O=C(OCc1ccccc1)c1ccccc1,Benzoic acid phenylmethyl ester,DSSTox2DMolFile,4.4499998,120-51-4,34.245518,0,0,1,1,1,0,12,0,28,0,1,16,13,36.283421,1.2958364,0,0,14,0,0,12,0,0,2,0,0,1.6450418,-2.3133991,-0.64752108,0.69764364,2.3088083,-2.2145748,-0.53807992,0.80591482,2.4296796,-2.0373571,-0.49986199,0.85431087,2.5864599,15.992484,3,0.17647059,12,29,1,17,2,4,0.23529412,16,0,11.217332,8.7971058,7.9806094,9.5102253,7.8601732,5.1218438,4.4249206,6.3745747,0,0,0.74369407,10,0,-0.7547701,-0.38948825,0.079449371,2.2285962,-0.80145705,-0.26386139,0.16445385,2.3510928,-0.47692269,-0.21605732,0.19305076,2.5138018,2.4067576,4.6277809,4.6277809,3.5153456,3.5153456,-3.6720123,0,7.2782893,6.340209,0,14,14,1,0,12.456747,6.6666665,4.0767999,8.4477739,4.3913107,2.626894,2.3185499,2,0,1,0,3.635,-3.5345099,6.4551845,0,1,12,1,2,3,0,0,0,0.55645806,-0.55645806,0.53202778,0.52677983,81.251015,2.2085397,0,22.058474,0,14.708499,0,79.042473,0,0,0,0,16.070677,0,0.85706687,0.44168893,0.074629426,0.14293315,0.55831105,0.068303712,184.5605,95.113152,16.070677,30.779177,120.22652,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,215.33968,0,0,0,215.33968,0,5,0,2,0,0,0.8125,3.3099999,0,7.7454643,10.999887,0,30.233366,0,0,176.43184,0,20.926258,6.22085,34.862103,0,0,6.37115,0,197.35811,7.7454643,0,26.299999,0.56510133,5.0874629,3.0992393,7.6620827,215.33968,269.13217,13.566921,0,0,0,184.5605,17.212255,13.566921,212.248,496,19,76 [nH]1c2c(cc1)cccc2,1H-Indole,DSSTox2DMolFile,3.21,120-72-9,19.847551,1,1,0,0,0,0,9,0,16,1,1,9,8,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.0252645,-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,-0.20383647,0.19200507,2.4024742,0,3.3872242,0.99871463,1.9722117,1.9722117,-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 Oc1c(O)cccc1,1 2-Benzenediol,DSSTox2DMolFile,3.75,120-80-9,16.164759,1,1,0,0,2,0,6,0,14,2,4,8,6,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.3570278,-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=[N+]([O-])c1c(C)ccc([N+](=O)[O-])c1,Benzene 1-methyl-2 4-dinitro-,DSSTox2DMolFile,3.8699999,121-14-2,21.728758,1,1,0,0,0,0,6,0,19,0,0,13,9,35.549362,1.8710191,0,0,7,0,0,6,0,2,4,0,0,2.5624354,-2.2293801,-0.30470097,0.39646855,2.3426881,-2.1388323,-0.1824311,0.51429707,2.4413686,-2.0053849,-0.10636511,0.59882367,2.5587161,9.0712423,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,6.7594709,4.2320509,4.8533711,6.0197444,3.4155443,2.2380338,3.0436769,0,0,0.9601354,6,0,-0.71815324,-0.41832727,-0.013346517,2.185962,-0.81287593,-0.17367902,0.098619513,2.2819595,-0.49545187,-0.11450803,0.1767,2.4004133,5.7148781,3.6288753,3.6288753,2.1796703,2.1796703,-2.7233331,0,5.4353757,4.4456077,0,14,14,1,0,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,6,0,1,0,2.109,-3.1258099,4.2426376,1,1,6,1,1,2,0,0,0,1.0331985,-1.0331985,0.2847223,0.25000402,47.425484,23.864563,15.808495,0,0,13.399102,0,0,0,0,0,0,67.862099,0,0.51733589,0.40307793,0.40307793,0.48266408,0.59692204,0.079586141,87.098541,67.862099,67.862099,81.2612,100.49764,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,168.35974,0,0,0,168.35974,0,3,1,1,0,0,0,1.81142,0,14.171232,0,101.87002,3.185575,0,0,52.929554,0,38.839512,4.4487801,14.171232,0,101.87002,3.185575,5.513495,52.929554,0,33.326015,91.639999,0.6193822,4.7004399,2.4961061,7.1105013,168.35974,183.39809,0,0,0,0,100.49764,67.862099,0,182.13499,240,18,62 Clc1c([N+](=O)[O-])cc(C(F)(F)F)cc1,Toluene 4-chloro-alpha alpha alpha-trifluoro-3-nitro- (8CI),DSSTox2DMolFile,3.8499999,121-17-5,20.87538,0,0,1,1,0,0,6,0,17,0,0,14,12,38.325607,2.2544475,0,0,7,1,3,3,0,1,2,0,0,2.6502705,-2.1648028,-0.48087677,0.44024992,2.3794978,-2.0611987,-0.24891357,0.7006433,2.4852755,-1.9811165,-0.20817125,0.70553684,2.5500097,8.564621,1,0.071428575,6,17,1,14,2,2,0.14285715,10,0,10.930721,7.2635479,3.7320509,4.3533711,6.3203859,3.7106824,1.9880339,2.7550015,0,0,1.1486478,6,0,-0.69851881,-0.40088969,-0.0016926383,2.1214185,-0.80911356,-0.15709467,0.26803997,2.2685297,-0.49149501,-0.11070786,0.26609236,2.345819,3.9495294,2.3154035,2.3154035,3.5406084,3.5406084,-3.529496,0,4.4871225,4.3211112,0,14,14,1,0,12.071428,4.2448978,2.994329,9.9267139,3.4336543,2.3916383,2.4346361,3,0,1,0,3.40276,-3.96595,4.2869277,0,1,6,1,1,1,0,0,0,1.0899574,-1.0899574,0.38421369,0.23695926,31.616989,22.045069,4.5197463,0,0,6.6995511,9.0455017,0,29.581947,0,35.725906,0,33.931049,0,0.71312976,0.57308614,0.19594549,0.28687024,0.42691383,0.090924747,123.48965,99.238899,33.931049,49.676102,73.926857,15.745053,0.5,1,0,0,0,0,1,0,0,0,1,0,173.16576,0,0,0,173.16576,0,3,1,1,0,0,0,3.5785,0,7.0856161,0,50.935009,3.185575,0,11.260122,52.929554,0,86.785728,4.3225398,7.0856161,44.880341,58.694523,6.6861815,2.7567475,52.929554,0,39.148643,45.82,0.59167278,4.8073549,2.5235829,7.3327398,173.16576,193.73128,0,0,0,0,139.23471,33.931049,0,225.55299,289,20,70 O=Cc1cc(OCC)c(O)cc1,Benzaldehyde 3-ethoxy-4-hydroxy-,DSSTox2DMolFile,3.02,121-32-4,24.913931,1,1,0,0,3,0,6,0,22,1,4,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.3901348,-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,-0.44825652,7.0902104,14,1.9900134,0.35455868,10.083333,4.8888888,2.7777777,7.4624853,3.5079942,1.9449564,2.1815295,3,1,1,0,1.857,-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 O=Cc1cc(OC)c(O)cc1,Benzaldehyde 4-hydroxy-3-methoxy-,DSSTox2DMolFile,2.97,121-33-5,21.820345,1,1,0,0,3,0,6,0,19,1,4,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.4161291,-2.2526937,-0.6516276,0.63101256,2.2274859,-2.245796,-0.57441759,0.73344797,2.4080291,-1.9710859,-0.45042995,0.82037854,2.5245812,11.619656,2,0.18181819,6,19,1,11,1,2,0.18181819,12,0,8.2675848,6.0731111,4.809401,5.5604777,5.2743869,3.0983906,2.0267091,2.8745749,0,0,0.83265799,6,0,-0.78185445,-0.44086838,0.03587608,2.0649602,-0.88694358,-0.31146994,0.13868432,2.2256048,-0.48333693,-0.21752292,0.17011487,2.3497105,3.3794315,5.7774329,3.7145875,1.3609684,1.2499179,-1.5384272,0,4.3451867,4.0794845,-0.45139983,7.0846944,14,1.9912755,0.35796511,9.090909,4.1326532,2.2145329,6.5231295,2.8546913,1.4780163,1.6928656,3,1,1,0,1.516,-1.07942,4.092011,0,1,6,1,1,2,0,0,0,0.79663795,-0.79663795,0.2940079,0.40873006,49.634022,0,8.458519,44.116947,22.058474,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.75225621,0.19257002,0.10441907,0.24774382,0.80742997,0.14332473,115.77641,29.637598,16.070677,38.12915,124.26797,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,3,1,1,0,0,0.090909094,1.2133,36.385113,0,20.14522,0,27.047791,35.383869,0,52.929554,0,10.486856,4.0046301,23.862217,36.385113,0,13.672431,0,52.929554,0,55.529087,46.529999,0.68403846,4.4594316,2.3850205,6.6068115,153.90556,173.04224,16.070677,0,0,0,102.20949,22.058474,29.637598,152.149,154,14,50 N(C)(C)c1ccccc1,Benzenamine N N-dimethyl-,DSSTox2DMolFile,3.28,121-69-7,22.514723,1,1,0,0,0,0,6,0,20,0,0,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2770474,-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 Clc1cc([N+](=O)[O-])ccc1,Benzene 1-chloro-3-nitro-,DSSTox2DMolFile,3.73,121-73-3,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.3725212,-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,-0.15652329,0.33376023,2.2203562,3.1411381,2.2377353,2.2377353,2.5699153,2.5699153,-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 O=[N+]([O-])c1cc(C(=O)C)ccc1,Ethanone 1-(3-nitrophenyl)-,DSSTox2DMolFile,3.3199999,121-89-1,22.253551,1,1,0,0,1,0,6,0,19,0,1,12,8,32.304253,1.7002237,0,0,8,0,0,7,0,1,3,0,0,2.4419808,-2.2126734,-0.57193822,0.6273647,2.300386,-2.1951346,-0.4714247,0.70795596,2.3613391,-1.960007,-0.4320406,0.77647072,2.564543,9.8664494,2,0.16666667,6,19,2,12,1,2,0.16666667,11,0,9.1378279,6.4813595,4.809401,5.5604777,5.6090608,3.3642466,2.5713673,3.5436769,0,0,0.86790675,6,0,-0.71656525,-0.41832939,0.072452784,2.1248312,-0.80973214,-0.24216644,0.15215394,2.2126188,-0.49143839,-0.1988976,0.17672332,2.3805027,4.5360065,4.0835781,4.0835781,2.0239,2.0239,-2.4413674,0,5.1518807,4.3499002,0,14,14,1,0,10.083333,4.296875,2.7777777,6.7430162,2.7548637,1.7222602,1.5480075,4,0,1,0,1.7309999,-2.48738,4.3047228,1,1,6,1,1,2,0,0,0,0.80791867,-0.80791867,0.35662746,0.36058506,33.825527,65.053474,0,8.458519,0,6.6995511,0,0,0,0,0,0,47.497971,0,0.66448444,0.29404128,0.29404128,0.33551556,0.70595872,0.04147429,107.33752,47.497971,47.497971,54.197521,114.03707,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,161.53503,0,0,0,161.53503,0,3,1,1,0,0,0.75,1.7974,0,12.773228,0,50.935009,27.047791,0,0,70.572739,0,36.082764,4.3100901,30.947832,0,50.935009,3.185575,2.7567475,70.572739,5.6876111,33.326015,62.889999,0.65002245,4.5849624,2.4735358,6.8644905,161.53503,182.1532,13.566921,0,0,0,105.57855,42.389568,13.566921,165.14799,197,15,56 O=Cc1ccc(C(C)C)cc1,Benzaldehyde 4-(1-methylethyl)-,DSSTox2DMolFile,3.6700001,122-03-2,26.403517,1,1,0,0,1,0,6,0,23,0,1,11,9,27.803095,1.2088301,0,0,10,0,0,12,0,0,1,0,0,2.2785854,-2.5369911,-0.49519438,0.48698571,2.482218,-2.3775563,-0.32012165,0.57962692,2.6413717,-2.2756109,-0.31729081,0.63130146,2.7521317,14.076484,2,0.18181819,6,23,1,11,2,2,0.18181819,16,0,8.2675848,6.8723497,6.4641018,7.2675848,5.236382,3.7891202,3.5534179,4.5292754,0,0,0.70759177,7,0,-0.7850979,-0.34930697,0.0089380993,2.2594738,-0.77304685,-0.20400596,0.097302571,2.4017177,-0.51800764,-0.17572424,0.12168901,2.5365243,1.6417915,2.9508154,2.9508154,3.3097589,3.3097589,-3.1361616,0,3.9672725,4.5773191,0,14,14,1,0,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,1,0,1,0,2.9760001,-2.89535,4.6829696,0,1,6,1,1,2,0,0,0,0.31399345,-0.31399345,0.74571985,0.90175354,94.850967,0,0,0,22.058474,0,0,33.825527,0,0,0,0,13.566921,0,0.78317112,0.28844738,0.082573123,0.21682888,0.71155262,0.13425575,128.6765,47.392448,13.566921,35.625397,116.90944,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.3019,0,0,0,164.3019,0,4,1,1,0,0,0.81818181,2.6224999,0,0,20.14522,0,30.233366,0,4.4107962,70.572739,0,66.652031,4.5918498,23.862217,0,0,10.781946,0,70.572739,0,86.797249,17.07,0.68403846,4.4594316,2.5410447,6.5738969,164.3019,192.35526,13.566921,0,0,0,128.6765,22.058474,13.566921,148.205,162,13,50 O=CCc1ccccc1,Acetaldehyde phenyl- (8CI),DSSTox2DMolFile,3.8699999,122-78-1,20.216345,1,1,0,0,1,0,6,0,17,0,1,9,7,21.486868,1.2639334,0,0,8,0,0,8,0,0,1,0,0,2.1270173,-2.2916772,-0.60484743,0.65823352,2.300142,-2.2769468,-0.49747869,0.76276118,2.3580573,-2.008604,-0.46314853,0.80688673,2.5841982,9.7036562,2,0.22222222,6,17,1,9,2,2,0.22222222,10,0,6.5270977,5.0794568,4.6712084,5.5270977,4.4318519,2.9081876,2.6724854,3.7247448,0,0,0.72174352,6,0,-0.75667584,-0.37261745,0.072453253,2.0358162,-0.83973366,-0.24995182,0.15570535,2.1484163,-0.45827129,-0.20406941,0.18119346,2.3271453,1.6010847,3.1195054,3.1195054,1.8589364,1.8589364,-1.8200115,0,3.754791,3.640018,0,14,14,1,0,7.1111112,3.9200001,2.3801653,4.6822257,2.425211,1.384366,1.2617095,1,0,1,0,1.921,-1.4524601,3.8031645,0,1,6,1,1,2,0,0,0,0.31058457,-0.31058457,0.682886,0.9270454,0,15.808495,0,0,22.058474,0,0,81.251015,0,0,0,0,13.566921,0,0.73150378,0.7146098,0.10224917,0.26849622,0.2853902,0.16624705,97.059509,94.817932,13.566921,35.625397,37.86697,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,1,1,0,0,1,1.4279701,0,0,44.007435,0,3.185575,18.868406,0,88.215919,0,0,3.6210001,23.862217,0,0,3.185575,0,107.08433,0,20.14522,17.07,0.7642045,4.1699252,2.3334491,5.9761019,132.68491,155.30031,13.566921,0,0,0,97.059509,22.058474,13.566921,120.15099,94,8,38 O(CCCC)c1ccc(O)cc1,Phenol p-butoxy- (8CI),NIST3DMolFile,3.7,122-94-1,28.539103,1,0,0,1,2,0,6,0,26,1,3,12,10,33.689182,1.2957377,0,0,10,0,0,14,0,0,2,0,0,2.0321372,-2.5725396,-0.59181529,0.61739236,2.5274599,-2.50384,-0.50933677,0.7209155,2.6381056,-2.3323503,-0.43304783,0.77971917,2.7665906,17.220898,4,0.33333334,6,26,0,12,4,4,0.33333334,20,0,8.8115549,7.2861834,6.4307213,7.1044478,5.8256984,4.2448802,3.5284741,4.3400998,0,0,0.74923903,9,0,-0.79309046,-0.38551348,0.03715878,2.2227535,-0.88754302,-0.30105612,0.14429471,2.3695655,-0.52829182,-0.20580378,0.1641805,2.4736047,1.873982,4.5981774,2.8353531,2.2646158,2.264596,-2.0949185,0,3.4276018,4.854785,-0.0017190054,9.7639751,14,1.0127412,0.0010256922,10.083333,5.6122451,4,8.1382713,4.4325809,3.1056402,3.0061288,2,1,1,0,2.951,-2.1175101,4.933835,0,1,6,1,1,4,0,0,0,0.52033526,-0.52033526,0.28570643,0.63494176,124.25941,8.458519,30.516994,0,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98603636,0.089627296,0.013963624,0.013963624,0.91037267,0,176.80185,16.070677,2.503756,2.503756,163.23492,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,5,0,1,0,0,1,2.5711,36.385113,0,0,20.926258,0,0,0,70.572739,37.736813,43.81287,4.8509798,0,36.385113,0,10.486856,0,108.30955,20.926258,33.326015,29.459999,0.65002245,4.5849624,2.8852527,6.7953944,179.3056,203.01665,2.503756,0,0,0,163.23492,0,16.070677,166.22,232,12,52 OCCCc1ccccc1,1-Propanol 3-phenyl-,DougDB3DMolFile,2.79,122-97-4,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.0467131,-2.5244424,-0.64940655,0.69729161,2.4910061,-2.5022192,-0.53807992,0.67751509,2.5424616,-2.2804549,-0.49986199,0.84810716,2.7375422,13.118484,3,0.30000001,6,22,0,10,4,3,0.30000001,16,0,7.2342043,5.9552851,5.5080719,6.2342043,4.9318519,3.5804648,3.2642369,4.2247448,0,0,0.71391344,7,0,-0.80157655,-0.39002723,0.079273112,2.2010436,-0.87371391,-0.26386139,0.1382847,2.309792,-0.52372217,-0.21605732,0.19305076,2.4665191,1.3278092,3.4306149,2.3222158,1.9498904,1.9498904,-1.8548731,0,3.0649536,4.1716094,0,14,14,1,0,8.1000004,4.7603307,3.1111112,6.2298064,3.5412848,2.2516572,2.2061517,1,1,1,0,1.914,-1.41914,4.3138466,0,1,6,1,1,3,0,0,0,0.25171405,-0.25171405,0.7248311,0.87565368,31.616989,0,0,22.058474,0,0,0,81.251015,0,0,0,13.566921,0,0,0.90863621,0.638533,0.091363795,0.091363795,0.361467,0,134.92648,94.817932,13.566921,13.566921,53.675465,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,4,0,1,0,0,1,1.61147,25.385227,0,0,20.926258,3.185575,18.868406,0,88.215919,18.868406,0,4.1848798,0,25.385227,0,3.185575,0,125.95274,20.926258,0,20.23,0.72192812,4.321928,2.5657051,6.2731547,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,133,9,42 O=Cc1ccc(OC)cc1,Benzaldehyde 4-methoxy-,DSSTox2DMolFile,2.9530001,123-11-5,21.018345,1,1,0,0,2,0,6,0,18,0,2,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,0,2,0,0,2.2184741,-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 O=CC(CCC)C,Valeraldehyde 2-methyl- (8CI),DSSTox2DMolFile,2.526,123-15-9,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.8556833,-2.6200659,-0.15412073,0.027168514,2.5908227,-2.5245066,-0.061020687,0.123,2.7022452,-2.3784699,0.036130596,0.1057,2.8355258,14.076484,3,0.5,0,18,1,6,4,3,0.5,17,0,5.6986704,4.9771624,4.5689139,4.6986704,3.3080604,2.7617409,2.5260386,2.6009536,1,1,0.6976012,5,0,-0.78926378,-0.2162295,-0.13283148,2.1706028,-0.82889658,-0.18010084,-0.037,2.2645848,-0.52869815,-0.099394612,-0.054299999,2.3862703,1.6239153,2.4220154,2.4220154,1.7517371,1.7517371,-1.2723176,0,0.68982488,2.9990339,0,14,14,1,0,7,4.1666665,3.8399999,6.0467501,3.4975834,3.12132,3.0212874,1,0,1,0,1.9,-1.06443,3.1270218,0,1,0,1,0,3,0,0,0,0.28830999,-0.28830999,0.71778327,1,90.433891,2.2085397,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.72225773,0.10577026,0.10577026,0.27774227,0.89422977,0.17197201,92.642426,13.566921,13.566921,35.625397,114.7009,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.6215,0,0,44.007435,0,4.4107962,0,0,0,37.736813,66.652031,3.0136001,23.862217,0,4.4107962,0,0,37.736813,0,86.797249,17.07,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,13.566921,0,0,0,92.642426,22.058474,13.566921,100.161,50,5,24 O=C(CCC)CCC,4-Heptanone,DougDB3DMolFile,2.3310001,123-19-3,22.457102,1,0,0,1,1,0,0,0,22,0,1,8,6,25.153042,1.1433201,0,0,7,0,0,14,0,0,1,0,0,2.954385,-2.5670688,0.022987852,0.034143649,2.564038,-2.4803178,0.123,0.123,2.6652324,-2.3267968,0.1057,0.1057,2.8108208,16.262897,4,0.5714286,0,21,1,7,6,4,0.5714286,20,0,6.4057775,5.7366753,5.3284273,5.4057775,3.8080604,3.3254445,3.1213202,3.23071,0,0,0.69128907,6,0,-0.78015786,-0.13701215,-0.12585635,2.2024105,-0.81087774,-0.037,-0.037,2.293376,-0.52868801,-0.054299999,-0.054299999,2.4212959,1.6617148,2.5779815,2.5779815,1.9705305,1.9705305,-1.5210674,0,0.68980449,3.4534168,0,14,14,1,0,8,5.1428571,5,7.054143,4.4425101,4.2417498,3.9172628,1,0,1,0,1.931,-1.37059,3.5896785,0,1,0,1,0,4,0,0,0,0.29606012,-0.29606012,0.50883943,1,90.433891,31.616989,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,1,0,0,0,1,2.1557,0,5.6876111,23.862217,0,0,0,0,0,75.473625,66.652031,3.4823,23.862217,0,0,0,0,75.473625,5.6876111,66.652031,17.07,0.75787848,3.8073549,2.3636982,5.61204,144.07632,144.76721,13.566921,0,0,0,122.05088,8.458519,13.566921,114.188,75,6,28 O=C(OC=C)CCC,Butanoic acid ethenyl ester (9CI),DougDB3DMolFile,2.618,123-20-6,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.967567,-2.4864931,-0.3385933,0.2687192,2.4926076,-2.3952758,-0.25511712,0.29985225,2.5970137,-2.2597661,-0.12829281,0.35427192,2.7198966,13.80607,2,0.2857143,0,17,2,7,3,4,0.5714286,15,0,6.4057775,5.0151672,4.1986704,4.6986704,3.8080604,2.612859,1.9689084,2.3224618,0,0,0.76013976,6,0,-0.77154833,-0.34878668,-0.025663186,1.9952555,-0.83003843,-0.25130394,0.012118975,2.0684192,-0.52261543,-0.16070382,0.051896859,2.2108583,2.2151716,3.2264986,3.2264986,1.6085172,1.6085172,-1.3482589,0,1.8216208,3.1612673,0,14,14,1,0,8,5.1428571,5,6.2972159,3.8894446,3.6498773,3.061584,2,0,1,0,1.344,-0.89450997,3.2605481,1,1,0,1,0,3,0,0,0,0.5378198,-0.5378198,0.51354408,0.50937837,74.625397,15.808495,22.058474,0,0,14.708499,0,0,0,0,0,0,16.070677,0,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,1,0,0,0,0.375,1.4732,0,7.7454643,34.862103,0,0,0,0,19.701038,37.736813,65.426811,3.1197,34.862103,0,0,0,0,57.437847,7.7454643,65.426811,26.299999,0.75787848,3.8073549,2.3636982,5.61204,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,114.144,75,6,28 Oc1ccc(N)cc1,Phenol 4-amino-,DSSTox2DMolFile,2.9200001,123-30-8,17.129551,1,1,0,0,1,0,6,0,15,2,3,8,6,23.442099,1.5628066,0,0,6,0,0,7,0,1,1,0,0,2.2646422,-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,-0.00036342646,10.439425,14,1.0032469,0.00021670142,6.125,2.52,1.8,4.0319943,1.5429013,1.0328512,0.77762109,2,3,1,0,0.926,-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 Oc1ccc(O)cc1,1 4-Benzenediol,DSSTox2DMolFile,3.47,123-31-9,16.164759,1,1,0,0,2,0,6,0,14,2,4,8,6,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.2646422,-2.1692731,-0.75684702,0.79791343,2.1309874,-1.9700137,-0.70276606,0.79322523,2.3751178,-1.8550557,-0.59695941,0.9400999,2.4445145,6.5592418,0,0,6,14,0,8,0,0,0,8,0,5.9831276,4.2038283,3.309401,3.9831276,3.7876937,2.2685809,1.8213673,2.6329932,0,0,0.83034712,5,0,-0.76621825,-0.46372244,0.18543673,1.8931462,-0.76267397,-0.311885,0.15752824,2.110517,-0.43245378,-0.25147852,0.28108415,2.1841278,1.7703366,4.9581981,1.4276696,0.85245848,0.85214829,-0.91941267,0,3.4274228,3.0372181,-0.003532039,9.4504375,14,1.0237448,0.0021094044,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,2,2,1,0,1.29,-0.66097999,3.030412,0,1,6,1,1,0,0,0,0,0.37990531,-0.37990531,0.34487623,0.5,63.233978,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.25291398,0,0,0.74708599,0,107.28486,27.133842,0,0,80.151016,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,0,1,0,0,1,1.0978,50.770454,0,0,0,0,0,0,70.572739,0,10.486856,2.97716,0,50.770454,0,10.486856,0,70.572739,0,0,40.459999,0.8112781,4,1.9905418,5.649457,107.28486,125.3259,0,0,0,0,80.151016,0,27.133842,110.112,62,7,36 O=CCC,Propionaldehyde,DSSTox2DMolFile,2.5150001,123-38-6,10.082758,1,1,0,0,1,0,0,0,10,0,1,4,2,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.0979197,-2.3539844,-0.15716283,0.033602014,2.3607244,-2.2797561,-0.062088154,0.123,2.4537818,-2.1270442,0.036070075,0.1057,2.595994,7.517242,1,0.33333334,0,9,1,3,2,1,0.33333334,8,0,3.4142137,2.6927054,2.284457,2.4142137,1.9142135,1.3510573,1.115355,1.2071068,0,0,0.73639923,3,0,-0.74726403,-0.22223511,-0.12639798,1.6849853,-0.80786556,-0.18341853,-0.037,1.7528397,-0.50875217,-0.099740721,-0.054299999,1.9003808,1.6200929,2.2691791,2.2691791,0.46398133,0.46398133,-0.35846835,0,0.68982434,1.6358769,0,14,14,1,0,4,3,4,2.997,1.95075,2.023,1.4615995,1,0,1,0,0.64600003,0.16778,1.7621839,0,1,0,1,0,1,0,0,0,0.28829727,-0.28829727,0.71934062,1,29.408449,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.55932254,0.1678195,0.1678195,0.44067743,0.8321805,0.27285793,45.216946,13.566921,13.566921,35.625397,67.275421,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,2,1,0,0,0,1,0.59530002,0,0,44.007435,0,0,0,0,0,18.868406,33.326015,1.6355,23.862217,0,0,0,0,18.868406,0,53.471233,17.07,0.95443398,2.5849626,1.4591479,3.4464393,80.842339,70.657326,13.566921,0,0,0,45.216946,22.058474,13.566921,58.079998,10,1,10 OCCC(C)C,Isopentyl alcohol (8CI),DSSTox2DMolFile,1.964,123-51-3,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,2.6272149,-2.6455896,-0.18642044,0.25051734,2.5921648,-2.571286,-0.093935035,0.27582213,2.6878839,-2.4028037,-0.091910101,0.32329518,2.8343172,13.118484,2,0.40000001,0,17,0,5,4,2,0.40000001,17,0,4.9915638,4.4387774,3.9915638,3.9915638,2.7700555,2.3791766,2.0629489,2.0629489,0,0,0.70608479,4,0,-0.80300128,-0.21901074,-0.045527585,2.1382318,-0.87374496,-0.12391667,-0.024764821,2.2232385,-0.53337872,-0.11428221,0.024083614,2.3450923,1.3322805,2.2447519,1.1467122,1.4320461,1.4320461,-0.80459768,0,0,2.6218555,0,14,14,1,0,6,3.2,5.3333335,6,3.2,5.3333335,3.2,1,1,1,0,1.351,-0.94742,2.6928129,0,1,0,1,0,2,0,0,0,0.22042599,-0.22042599,0.82614315,1,76.833931,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,1,1.0247999,25.385227,0,0,20.926258,4.4107962,0,0,0,18.868406,66.652031,2.6540799,0,25.385227,4.4107962,0,0,18.868406,20.926258,66.652031,20.23,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,88.150002,32,3,20 O=C(OCC)CCCCC,Hexanoic acid ethyl ester,DSSTox2DMolFile,3.0639999,123-66-0,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.9841359,-2.6196361,-0.14592344,0.049737658,2.5863895,-2.5001006,-0.018775692,0.123,2.7256672,-2.3783543,0.066795431,0.1057,2.8263676,20.365313,5,0.55555558,0,25,1,9,5,6,0.66666669,24,0,7.8199911,6.8520303,6.0355339,6.112884,4.8080606,3.9646904,3.267767,3.3224618,0,0,0.73631227,8,0,-0.79600543,-0.30056036,-0.11026234,2.2570207,-0.84523517,-0.19142357,-0.037,2.3491187,-0.53126884,-0.10546907,-0.054299999,2.4664679,2.4036462,3.7808311,3.7808311,2.2661552,2.2661552,-1.7557219,0,0.95509028,4.1235194,0,14,14,1,0,10,7.1111112,7,9.0641108,6.368185,6.2069221,5.7721939,2,0,1,0,2.3269999,-2.0807099,4.2393041,0,1,0,1,0,5,0,0,0,0.56559962,-0.56559962,0.48065004,0.53281057,106.24239,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.30000001,2.1298001,0,7.7454643,34.862103,20.926258,0,0,0,0,75.473625,66.652031,4.0774999,34.862103,0,0,0,0,75.473625,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.7736359,6.2592897,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,150,8,36 O=C(OCC=C)CCCCC,Hexanoic acid 2-propenyl ester,DougDB3DMolFile,3.2130001,123-68-2,28.112688,1,0,0,1,1,0,0,0,27,0,1,11,8,33.852638,1.2538013,0,0,9,0,0,16,0,0,2,0,0,3.034137,-2.618628,-0.37088189,0.27186969,2.5848715,-2.4912605,-0.25709215,0.31088066,2.7254019,-2.3772285,-0.13692865,0.3505199,2.8251529,20.365313,6,0.60000002,0,26,2,10,5,7,0.69999999,24,0,8.5270977,7.1364875,6.3199911,6.8199911,5.3080606,4.07408,3.3771567,3.8224618,0,0,0.72783881,9,0,-0.79589307,-0.37508994,-0.027375843,2.2569358,-0.84500629,-0.26916757,0.016877158,2.3505015,-0.53070009,-0.1612522,0.043508083,2.4724016,2.390316,3.9232855,3.9232855,2.5953257,2.5953257,-2.0458093,0,1.6480774,4.5011225,0,14,14,1,0,11,8.1000004,7.9012346,9.3034601,6.724452,6.451086,5.6873336,2,0,1,0,2.648,-2.2497301,4.6601205,0,1,0,1,0,6,0,0,0,0.56300926,-0.56300926,0.4834165,0.52655244,92.642426,15.808495,0,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.83859646,0.23848891,0.084273353,0.16140355,0.76151109,0.077130198,159.91785,45.479126,16.070677,30.779177,145.2179,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.69702,0,0,0,190.69702,0,5,0,0,0,0,0.36363637,2.2959001,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,75.473625,65.426811,4.5297999,34.862103,0,0,0,0,93.116806,28.671722,65.426811,26.299999,0.64681429,4.321928,2.9271071,6.5383854,190.69702,192.48355,13.566921,0,0,0,159.91785,17.212255,13.566921,156.22499,200,9,40 O=CCCC,Butyraldehyde,DSSTox2DMolFile,2.6199999,123-72-8,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,3,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.2448452,-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 O=C/C=C/C,Crotonaldehyde (E)-,DSSTox2DMolFile,4.0599999,123-73-9,11.842758,1,1,0,0,1,0,0,0,11,0,1,5,3,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.343154,-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,-0.32285121,0.0076836385,1.6467123,-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(OCCCC)C,Acetic acid butyl ester,DSSTox2DMolFile,2.5139999,123-86-4,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.7370529,-2.5701959,-0.14580584,0.048726741,2.5341115,-2.5008194,-0.018811077,0.123,2.6390944,-2.3338938,0.066781051,0.1057,2.7693725,15.992484,3,0.42857143,0,19,1,7,4,4,0.5714286,18,0,6.4057775,5.4378171,4.6213202,4.6986704,3.7700555,2.9040303,2.2071068,2.284457,0,0,0.76013976,6,0,-0.78533685,-0.29379988,-0.11127326,2.0905633,-0.8451978,-0.18887188,-0.037,2.1596353,-0.5284521,-0.10532671,-0.054299999,2.2980337,2.3943634,3.6251054,3.6251054,1.2560726,1.2560726,-1.0831918,0,0.95508271,3.2147472,0,14,14,1,0,8,5.1428571,7.1999998,7.054143,4.4425101,6.10812,3.9172628,2,0,1,0,1.582,-1.05027,3.3028934,0,1,0,1,0,3,0,0,0,0.56557661,-0.56557661,0.48161569,0.53281689,61.02544,0,29.408449,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.625,1.3496,0,7.7454643,34.862103,20.926258,0,0,0,0,37.736813,66.652031,3.1540999,34.862103,0,0,0,0,37.736813,28.671722,66.652031,26.299999,0.75787848,3.8073549,2.4620872,5.5870352,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,116.16,79,5,28 OC(CCCCCC)C,(1)-Octan-2-ol,DSSTox2DMolFile,3,123-96-6,26.884274,1,0,0,1,1,0,0,0,27,1,2,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,2.746691,-2.691994,-0.14871429,0.22074746,2.6364794,-2.5915256,-0.10039898,0.24262203,2.7766361,-2.4455161,-0.064703576,0.29531893,2.8821292,19.677727,5,0.625,0,26,0,8,7,5,0.625,26,0,7.112884,6.5600977,6.112884,6.112884,4.2700558,3.9509041,3.6927054,3.6927054,1,1,0.68640929,7,0,-0.80515963,-0.20400299,-0.053455204,2.3636827,-0.87463343,-0.1218915,-0.027419796,2.4818592,-0.53195459,-0.10761197,0.017029392,2.5735102,1.3468029,2.4431472,1.3780252,2.7035401,2.7035401,-1.8966175,0,0,3.9850125,0,14,14,1,0,9,6.125,8,9,6.125,8,6.125,1,1,1,0,2.7809999,-2.3050699,4.0759845,0,1,0,1,0,5,0,0,0,0.22314917,-0.22314917,0.68159413,1,137.85938,0,0,8.458519,0,0,0,29.408449,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,0,0,0,0,1,2.3376,25.385227,0,6.4686494,0,0,0,0,0,94.342026,66.652031,4.0439801,0,25.385227,0,6.4686494,0,94.342026,0,66.652031,20.23,0.71696228,4,2.6734166,5.9311342,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,130.231,114,6,32 O=C(O)CCCCC(=O)O,Hexanedioic acid,DSSTox2DMolFile,2.3940001,124-04-9,20.43593,0,0,2,3,4,0,0,0,20,4,8,10,4,29.709505,1.4854753,0,0,6,0,0,10,0,0,4,0,0,2.9286928,-2.5616179,-0.51627213,0.44767353,2.5809493,-2.4818525,-0.4777776,0.39325818,2.677778,-2.33759,-0.30401537,0.58176947,2.8060098,12.84807,5,0.55555558,0,19,2,9,5,5,0.55555558,17,0,7.9831276,5.539351,3.8284271,3.9831276,4.6258979,3.0625687,2.2071068,2.3164966,0,0,0.922571,7,0,-0.76710945,-0.46337116,0.088552997,2.1604469,-0.87458265,-0.36841723,0.037824661,2.2147391,-0.524755,-0.23611055,0.20529382,2.3640566,4.5341711,9.0301237,3.4040012,-0.49738264,-0.34147704,-0.26148072,0,1.909019,3.5331964,-1.9810247,4.6598682,14,1.0988164,5.5813355,10,5.7600002,9.1428576,8.1884441,4.5998402,7.1523266,3.7665534,4,2,1,0,0.36000001,0.25040001,3.4956801,0,1,0,1,0,5,0,0,0,0.82182544,-0.82182544,0.366826,0.31831238,31.616989,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.61508745,0.36937231,0.18468615,0.38491258,0.63062769,0.20022643,90.367821,54.267685,27.133842,56.550838,92.650978,29.416998,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,146.91866,0,0,0,146.91866,0,4,0,0,0,0,0,0.71600002,0,15.490929,47.724434,50.770454,0,0,0,0,75.473625,0,3.37396,47.724434,0,50.770454,0,0,75.473625,15.490929,0,74.599998,0.68007702,4.1699252,2.7247529,6.2517991,146.91866,147.48132,0,0,0,0,63.233978,29.416998,54.267685,146.142,151,7,38 O=C(O)CCCCCCC,Octanoic acid,DSSTox2DMolFile,3.0810001,124-07-2,26.352688,1,0,0,1,2,0,0,0,26,2,4,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.7821934,-2.6748424,-0.33624497,0.31047317,2.6223962,-2.5192654,-0.27668977,0.30315164,2.7806473,-2.4272974,-0.16735956,0.42282993,2.8692265,18.449312,6,0.66666669,0,25,1,9,7,6,0.66666669,24,0,7.8199911,6.5981026,5.7426405,5.8199911,4.7700558,3.9883912,3.5606601,3.615355,0,0,0.75178772,8,0,-0.80122006,-0.3277933,0.017137067,2.3294387,-0.87253428,-0.20670028,0.012818459,2.45678,-0.53177094,-0.17272645,0.11750613,2.5407503,2.2712932,4.8531961,2.0458338,2.4496663,2.5292358,-2.13416,0,0.95450443,4.1234407,-0.99028146,4.9918432,14,1.0562282,2.7624595,10,7.1111112,9.1428576,9.0641108,6.368185,8.1070004,5.7721939,2,1,1,0,2.6059999,-2.3716099,4.2099466,0,1,0,1,0,6,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,108.45092,15.808495,0,0,0,0,14.708499,29.408449,0,13.566921,0,0,13.566921,0,0.82977051,0.16335674,0.081678368,0.17022951,0.83664328,0.088551134,137.82634,27.133842,13.566921,28.275419,138.96791,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,166.10176,0,0,0,166.10176,0,4,0,0,0,0,0,2.4315,0,7.7454643,23.862217,25.385227,0,0,0,0,113.21043,33.326015,4.1011801,23.862217,0,25.385227,0,0,113.21043,7.7454643,33.326015,37.299999,0.68007702,4.1699252,2.8566434,6.2384267,166.10176,170.37521,0,0,0,0,124.25941,14.708499,27.133842,144.21399,158,7,36 N#CCCCCCCC,Octanenitrile,NIST2DMolFile,3.283,124-12-9,25.181894,1,0,0,1,1,0,0,0,24,0,1,9,7,27.435741,1.1431559,0,0,8,0,0,15,0,1,0,0,0,2.6038775,-2.6716602,-0.16247617,0.16391179,2.6129797,-2.5031962,-0.056449849,0.24633327,2.7796504,-2.423954,-0.0080110393,0.29639903,2.8611491,17.058105,5,0.625,0,23,0,8,7,6,0.75,22,1,6.9497476,6.1898541,5.7426405,5.9497476,4.4142137,3.7842669,3.5606601,3.7071068,0,0,0.66295272,8,0,-0.80094951,-0.23117596,-0.048014876,2.2880092,-0.61954284,-0.12096428,0.038113896,2.4341476,-0.53170419,-0.095560983,0.046684206,2.5008705,1.8657897,2.4224746,2.4224746,3.0066633,3.0066633,-2.5359831,0,1.0982976,3.9446547,0,14,14,1,0,9,8,8,7.5282722,6.524045,6.3649278,5.4571986,1,0,1,0,2.589,-2.75314,4.1147208,0,1,0,1,0,6,0,0,0,0.19586289,-0.19586289,0.53816843,1,108.45092,20.299505,15.808495,0,0,0,0,29.408449,0,0,17.742489,0,0,0,1,0.10931814,0,0,0.89068186,0,162.30141,17.742489,0,0,144.55893,0,0.5,1,0,0,0,0,1,0,0,0,1,0,162.30141,0,0,0,162.30141,0,4,0,0,0,0,0,2.8704841,0,0,0,47.661102,0,0,0,0,113.21043,33.326015,3.8989,0,31.059357,0,16.601746,0,113.21043,0,33.326015,23.790001,0.71696228,4,2.7942088,5.9168892,162.30141,166.06764,17.742489,0,0,0,124.25941,20.299505,17.742489,125.215,120,6,30 O=CCCCCCCCC,1-Nonanal,DSSTox2DMolFile,3.8080001,124-19-6,28.644274,1,0,0,1,1,0,0,0,28,0,1,10,8,31.017963,1.1077844,0,0,9,0,0,18,0,0,1,0,0,2.6521685,-2.6934817,-0.15713541,0.033870693,2.6308124,-2.5279942,-0.062084936,0.123,2.7974577,-2.44241,0.036070101,0.1057,2.8832245,20.635727,7,0.77777779,0,27,1,9,8,7,0.77777779,26,0,7.6568542,6.9353461,6.5270977,6.6568542,4.9142137,4.3510575,4.115355,4.2071066,0,0,0.68252403,9,0,-0.80215484,-0.22212437,-0.1261293,2.3770008,-0.80805081,-0.18335171,-0.037,2.5174274,-0.53179079,-0.099730767,-0.054299999,2.5926845,1.6182901,2.6020801,2.6020801,3.5414572,3.5414572,-2.9289675,0,0.68982548,4.3621912,0,14,14,1,0,10,9,9.1428576,9.0641108,8.0597343,8.1070004,7.3054328,1,0,1,0,3.2980001,-2.9235401,4.5413761,0,1,0,1,0,7,0,0,0,0.28829727,-0.28829727,0.71934009,1,124.25941,15.808495,0,0,22.058474,0,0,45.216946,0,0,0,0,13.566921,0,0.79722965,0.077219337,0.077219337,0.20277037,0.92278063,0.12555103,140.06792,13.566921,13.566921,35.625397,162.12639,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,5,1,0,0,0,1,2.9359,0,0,44.007435,0,0,0,0,0,132.07884,33.326015,4.4057002,23.862217,0,0,0,0,132.07884,0,53.471233,17.07,0.68007702,4.1699252,2.9572949,6.2278051,175.69331,181.82216,13.566921,0,0,0,140.06792,22.058474,13.566921,142.24199,165,7,34 OCC(N)(C)C,1-Propanol 2-amino-2-methyl-,DSSTox2DMolFile,1.069,124-68-5,16.276724,1,1,0,0,2,0,0,0,17,2,4,6,4,23.433121,1.3784188,0,0,4,0,0,11,0,1,1,0,0,3.1684899,-2.6437373,0.024798611,0.098354377,2.597434,-2.8110106,0.049715154,0.1838,2.5446198,-2.3907592,0.099413335,0.14642584,2.8431973,11.365277,1,0.2,0,16,0,5,3,1,0.2,16,0,5.2071066,4.2316709,3.2071068,3.2071068,2.5606601,1.9584563,1.3535534,1.3535534,0,0,0.78807914,3,0,-0.8315112,-0.17583624,-0.061645623,2.1177776,-1.363341,-0.18128455,-0.012344289,2.0877652,-0.521303,-0.061514918,-0.054299999,2.3309624,3.378005,3.2193179,1.1948506,-2.4932175,-0.017374001,-0.024839455,0,0,2.4994009,0.99666804,14,4.5241513,1.0225838,3.4006364,6,1.6326531,5.3333335,6,1.6326531,5.3333335,1.6326531,2,3,1,0,-0.45100001,0.26622,2.4824305,0,1,0,1,0,1,0,0,0,0.35052431,-0.35052431,0.56902844,0.624376,58.816898,0,0,22.058474,0,0,0,0,0,17.742489,0,13.566921,0,0,0.87906629,0.27908784,0.1209337,0.1209337,0.72091216,0,98.617867,31.30941,13.566921,13.566921,80.875374,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,112.18478,0,0,0,112.18478,0,2,0,0,0,0,1,-0.28400001,58.282413,0,0,20.926258,0,0,0,0,0,66.652031,2.5352199,0,25.385227,0,0,32.897186,0,20.926258,66.652031,46.25,0.85240519,3.321928,1.5058231,4.7979026,112.18478,99.038269,0,0,0,0,80.875374,0,31.30941,89.138,28,3,24 OC1C2(C)C(C)(C)C(C1)CC2,Bicyclo(2.2.1)heptan-2-ol 1 7 7-trimethyl- (1R 2R 4R)-rel-,NIST3DMolFile,3.1500001,124-76-5,30.404274,1,1,0,0,1,0,0,0,29,1,2,11,10,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,2.396255,-2.7269387,-0.19602291,0.23575881,2.9621809,-2.6886621,-0.13640419,0.29442099,3.0309863,-2.4833076,-0.085185573,0.33964854,3.2117674,19.677727,0,0,0,30,0,12,2,0,0,30,0,8.276021,7.7232347,7.276021,7.276021,4.9829988,4.6638474,4.4056487,4.4056487,3,3,0.73827481,4,0,-0.8076995,-0.26235577,-0.097373053,2.852844,-0.88359988,-0.2090224,-0.028683767,2.9311001,-0.54467469,-0.1425624,0.013408977,3.0715232,1.3455878,2.7577114,1.6607656,1.9996378,1.9996378,-1.7682568,0,0,4.5541239,0,14,14,1,0,7.6388888,1.8367347,0.66597295,7.6388888,1.8367347,0.66597295,1.2755102,1,1,1,0,2.5109999,-2.1910801,4.4985404,0,1,8,1,2,2,0,0,0,0.22315249,-0.22315249,0.68050182,1,137.85938,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,2,0,2,0,0,0,2.1935,25.385227,0,6.4686494,0,4.4107962,0,0,0,56.605217,99.978043,4.5235801,0,25.385227,4.4107962,6.4686494,0,56.605217,0,99.978043,20.23,0.71860999,4.5849624,1.7682011,6.6714344,159.88481,184.36089,0,0,0,0,146.31789,0,13.566921,154.25299,123,19,66 N#CC(=C)C,2-Propenenitrile 2-methyl-,DSSTox2DMolFile,1.347,126-98-7,11.473965,1,1,0,0,1,0,0,0,10,0,1,5,3,13.60964,1.3609641,0,0,4,0,0,5,0,1,0,0,0,2.7716937,-2.1700497,-0.1135342,0.054415774,2.1696043,-2.0365548,0.05916325,0.123,2.3029766,-1.9264683,0.1057,0.20339988,2.4259193,6.1260352,0,0,0,9,1,4,1,1,0.25,7,1,4.2844572,3.1543205,2.7071068,3.284457,2.2700555,1.3271602,1.1035534,1.5629488,0,0,0.67477733,3,0,-0.72639704,-0.2607708,-0.10558423,1.6036776,-0.58839065,-0.11833824,-0.037,1.7255546,-0.4756673,-0.054299999,0.010544933,1.8599154,1.8475159,1.9529176,1.9529176,0.95855075,0.95855075,-0.95531601,0,1.9711196,2.0744758,0,14,14,1,0,5,2.25,4,2.8295984,1.0406735,1.2938941,0.58893764,1,0,1,0,0.484,-0.48109001,2.1785336,0,1,0,1,0,1,0,0,0,0.19115978,-0.19115978,0.50262672,1,61.02544,20.299505,0,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.17909507,0,0,0.82090491,0,99.067436,17.742489,0,0,81.324944,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,1,1.086084,0,0,0,47.661102,0,3.185575,0,0,0,65.426811,2.0427001,0,31.059357,0,19.787321,0,0,0,65.426811,23.790001,0.90438145,3,1.5219281,4.1971598,99.067436,91.957741,17.742489,0,0,0,61.02544,20.299505,17.742489,67.090996,18,2,16 ClCC(O)C,2-Propanol 1-chloro-,DSSTox2DMolFile,1.508,127-00-4,12.929551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,0,3,1,0,7,0,0,1,0,0,2.5395389,-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,-3.8281614e-006,12.417008,14,1.0000516,2.2822192e-006,5,2.25,4,6.7703705,3.326072,6.7187557,4.5037479,1,1,1,0,0.61199999,-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 O/N=C(\C)/C,2-Propanone oxime,DSSTox2DMolFile,1.752,127-06-0,11.849551,1,1,0,0,2,0,0,0,12,1,3,5,2,18.613178,1.5510982,0,0,3,0,0,7,0,1,1,0,0,2.7058988,-2.3020675,-0.09249685,0.15923131,2.297086,-2.2718723,-0.038675889,0.22935462,2.3488631,-2.0398118,0.025211584,0.27372903,2.5743382,7.6524491,0,0,0,11,1,4,2,0,0,10,0,4.2844572,3.3944273,2.5,2.5773504,2.2700555,1.4236068,1,1.1547005,0,0,0.80604196,3,0,-0.76408964,-0.21560794,-0.080071479,1.725513,-0.77743095,-0.14942156,0.0054338248,1.7885506,-0.46670771,-0.081259198,0.035464875,1.9836915,2.8592896,3.5965745,1.2843988,-0.39267069,-0.049927343,-0.12782486,0,0.90661711,1.9969167,-9.8141274e-005,11.008105,14,1.0040987,4.7545319,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,2,1,1,0,0.34299999,0.24817,2.0467827,0,1,1,1,0,0,0,0,0,0.16629282,-0.16629282,0.40193078,0.63231599,58.816898,6.6995511,0,0,0,0,0,0,16.965525,10.885262,0,0,0,0,1,0.29829293,0,0,0.70170707,0,93.367233,27.850786,0,0,65.516449,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,93.367233,0,0,0,93.367233,0,2,1,0,0,0,1,0.85640001,0,2.7567475,25.604103,0,0,19.399862,0,0,0,66.652031,2.14118,0,19.399862,25.604103,0,0,0,2.7567475,66.652031,32.59,0.90438145,3,1.5219281,4.1971598,93.367233,81.929977,10.885262,0,0,0,58.816898,6.6995511,27.850786,73.095001,18,2,16 O=C(N(C)C)C,Acetamide N N-dimethyl-,DSSTox2DMolFile,1.051,127-19-5,14.943137,1,1,0,0,1,0,0,0,15,0,1,6,3,22.074034,1.4716023,0,0,4,0,0,9,0,1,1,0,0,3.077395,-2.477699,-0.056318838,0.045230221,2.3913107,-2.5786057,0.032654181,0.123,2.3117361,-2.1865726,0.094370179,0.1057,2.6683872,12.776863,1,0.2,0,14,1,5,2,1,0.2,13,0,5.1547008,4.3554621,3.5,3.5773504,2.6427345,1.8221581,0.5,0.57735026,0,0,0.74949461,3,0,-0.85812348,-0.22268048,-0.11476978,1.9065245,-0.96266073,-0.14907888,-0.037,1.852384,-0.49873036,-0.075543419,-0.054299999,2.1430712,2.0235183,3.8777156,3.8777156,0.4624984,0.4624984,-0.50906193,0,1.0137787,2.4656909,0,14,14,1,0,6,2.2222223,3,4.5392232,1.5679966,1.9703798,1.1862477,2,0,1,0,-0.25999999,0.33552,2.4914672,0,1,0,1,0,0,0,0,0,0.58810037,-0.58810037,0.39825654,0.53700161,0,29.408449,67.79892,0,12.949531,0,0,0,0,0,0,0,13.566921,0,0.78568029,0.10965488,0.10965488,0.21431969,0.8903451,0.10466482,97.207375,13.566921,13.566921,26.516451,110.15691,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,123.72382,0,0,0,123.72382,0,2,0,0,0,0,0.5,0.094499998,0,8.3830976,23.862217,0,0,65.794373,0,0,0,33.326015,2.4368,23.862217,3.1243138,0,0,0,0,5.2587838,99.120392,20.309999,0.85240519,3.321928,1.5655962,4.7883415,123.72382,104.13684,13.566921,0,0,0,97.207375,12.949531,13.566921,87.122002,29,4,22 Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,Phenol 2 6-bis(1 1-dimethylethyl)-4-methyl-,DSSTox2DMolFile,4.79,128-37-0,43.205032,0,0,1,1,1,0,6,0,40,1,2,16,15,44.234665,1.1058667,0,0,15,0,0,24,0,0,1,0,0,2.9298363,-2.6560557,0.023804927,0.027753504,2.6111701,-2.5568435,0.123,0.123,2.7230341,-2.3916724,0.1057,0.19810699,2.8829145,26.236967,0,0,6,40,0,16,2,2,0.125,34,0,12.723615,11.601914,11.1547,11.723615,7.0317106,5.8783073,5.6547008,6.4543605,0,0,0.68831253,6,0,-0.79381323,-0.18595222,-0.13224649,2.7186193,-0.76345092,-0.090018868,-0.037,2.8547931,-0.52642059,-0.054299999,-0.050160687,2.9778836,0.87500644,3.9781141,2.179611,5.3723907,5.3717608,-4.0737314,0,3.2519855,6.9230361,-0.0029245298,9.5326719,14,1.0201848,0.001746056,14.0625,4.3491125,3.25,12.021921,3.6763413,2.7240686,2.7622929,1,1,1,0,4.9640002,-4.9091101,6.865664,0,1,6,1,1,2,0,0,0,0.2260197,-0.2260197,0.54337031,0.84338164,210.27623,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.17808194,0,0,0.82191807,0,266.1272,47.392448,0,0,218.73474,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,266.1272,0,0,0,266.1272,0,4,0,1,0,0,0.5,4.29562,25.385227,0,0,0,9.5567245,0,0,35.286369,0,238.52553,7.0243802,0,25.385227,0,14.800153,0,35.286369,0,233.2821,20.23,0.54356444,5,2.5098557,7.7498035,266.1272,284.99261,0,0,0,0,252.56027,0,13.566921,220.35599,392,25,84 O=C1c2c(C(=O)C=C1)cccc2,1 4-Naphthalenedione,NIST3DMolFile,5,130-15-4,23.204758,1,1,0,0,2,0,6,0,18,0,2,12,8,24.329594,1.3516442,0,0,10,0,0,6,0,0,2,0,0,2.0939331,-2.2360921,-0.59745443,0.64036638,2.303241,-2.2290823,-0.49459127,0.72856128,2.3350668,-1.9175239,-0.43828723,0.79724222,2.623256,8.4752417,0,0,6,19,3,13,0,0,0,10,0,8.552042,6.2805982,5.4641018,6.5520415,5.7876935,3.6462822,3.2380338,4.6329932,0,0,0.7945407,5,0,-0.74123532,-0.43221381,0.071946956,2.1623414,-0.78842366,-0.27999392,0.15304349,2.2301512,-0.40041411,-0.20718126,0.20001473,2.4686859,3.2370193,3.4452052,3.4452052,2.3721969,2.3721969,-2.7825475,0,6.0388474,4.5260763,0,14,14,1,0,8.5917158,3.3950617,1.5625,5.3706241,2.019033,0.8930338,0.90362221,2,0,1,0,1.65,-2.6493599,4.5216112,0,1,11,1,2,0,0,0,0,0.5731377,-0.5731377,0.34171173,0.5,99.268044,0,0,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.81067508,0.1893249,0.1893249,0.1893249,0.81067508,0,116.18509,27.133842,27.133842,27.133842,116.18509,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.31892,0,0,0,143.31892,0,3,1,2,0,0,0,1.6217999,0,11.375222,0,0,54.095581,0,0,105.85911,0,0,4.4243002,47.724434,0,0,6.37115,0,105.85911,11.375222,0,34.139999,0.68129086,4.7004399,2.2133,6.8933167,143.31892,191.44141,27.133842,0,0,0,99.268044,16.917038,27.133842,158.15599,176,18,62 O=C(OCCC)c1c(C(=O)OCCC)cccc1,dipropyl benzene-1 2-dicarboxylate,DSSTox2DMolFile,3.98,131-16-8,39.850273,1,0,0,1,2,0,6,0,36,0,2,18,12,49.75568,1.3821023,0,0,14,0,0,18,0,0,4,0,0,2.5085876,-2.4956431,-0.39710855,0.38539973,2.4766228,-2.4655559,-0.28004307,0.48879769,2.5402765,-2.2645011,-0.21262681,0.57147151,2.7110374,25.425726,6,0.33333334,6,36,2,18,3,8,0.44444445,28,0,13.380469,10.770822,9.1378279,9.9662552,8.7019072,6.1354108,4.7415638,5.73071,0,0,0.78730017,11,0,-0.77335805,-0.37249759,-0.038809501,2.3607001,-0.83544087,-0.22622852,0.062122513,2.4043577,-0.5241223,-0.15707915,0.10993131,2.6134188,4.7422915,6.1100774,6.1100774,3.0243254,3.0243254,-3.4040208,0,5.3683319,6.9534435,0,14,14,1,0,16.055555,8.9917355,5.2674899,12.515496,6.8981147,3.9934139,4.7962961,4,0,1,0,3.6960001,-3.2063,7.012198,0,1,6,1,1,6,0,0,0,1.1144055,-1.1144055,0.26552999,0.26744601,153.66786,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.76661247,0.12185822,0.12185822,0.23338753,0.87814176,0.11152931,202.20189,32.141354,32.141354,61.558353,231.6189,29.416998,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,263.76025,0,0,0,263.76025,0,6,0,1,0,0,0.77777779,2.8202,0,15.490929,21.999775,41.852516,54.095581,0,0,70.572739,37.736813,66.652031,6.7589002,69.724205,0,0,6.37115,0,108.30955,57.343445,66.652031,52.599998,0.50325835,5.1699252,3.1122084,8.0443316,263.76025,294.86847,27.133842,0,0,0,202.20189,34.424511,27.133842,250.29399,649,24,80 O=C(c1c(O)cc(O)cc1)c1c(O)cc(O)cc1,Benzophenone 2 2' 4 4'-tetrahydroxy-,NIST2DMolFile,3.96,131-55-5,33.55793,0,0,2,3,5,0,12,0,28,4,9,18,12,41.671299,1.4882607,0,0,13,0,0,10,0,0,5,0,0,1.970697,-2.2273734,-0.83958775,0.87053806,2.2699811,-2.1282628,-0.7780236,0.85325849,2.4278901,-1.9174731,-0.6514045,1.0414149,2.5782509,11.89007,2,0.10526316,12,29,1,19,0,2,0.10526316,16,0,13.284093,9.1612043,6.9641018,8.2840929,8.4860706,5.0746193,3.9760678,5.5993195,0,0,0.8802402,10,0,-0.76377743,-0.51871914,0.21079126,2.301414,-0.77835995,-0.37060836,0.16781271,2.4571667,-0.43023449,-0.26758522,0.32730997,2.5929692,4.8701634,10.950249,2.8294852,1.8564074,1.7031145,-2.4738579,0,8.039958,6.5283837,-0.78508002,6.7416196,14,3.9800065,0.68175143,14.409972,5.9698215,3.3217993,10.248212,4.1523809,2.2726698,2.3641376,5,4,1,0,2.2590001,-2.0098901,6.3111806,0,1,12,1,2,2,0,0,0,1.0457646,-1.0457646,0.19080521,0.27389878,63.233978,36.034069,33.834076,8.458519,0,0,0,0,0,0,54.267685,0,13.566921,0,0.93520904,0.32395485,0.064790972,0.064790972,0.67604518,0,195.82832,67.834602,13.566921,13.566921,141.56064,0,0.5,1,0,0,0,0,1,0,0,0,1,0,209.39525,0,0,0,209.39525,0,5,1,2,0,0,0.8888889,1.74,101.54091,5.6876111,0,0,30.233366,0,0,105.85911,0,20.973713,6.2975702,23.862217,101.54091,0,27.344862,0,105.85911,5.6876111,0,97.989998,0.52150291,5.2479277,2.9884081,8.0451612,209.39525,268.26541,13.566921,0,0,0,133.10213,8.458519,67.834602,246.21799,599,28,92 O=C(c1c(O)cc(O)cc1)c1ccccc1,Methanone (2 4-dihydroxyphenyl)phenyl-,DSSTox2DMolFile,4.3699999,131-56-6,31.95393,1,1,0,0,3,0,12,0,26,2,5,16,12,36.131546,1.3896749,0,0,13,0,0,10,0,0,3,0,0,1.9140443,-2.2227631,-0.71129322,0.75072592,2.2503767,-2.133122,-0.61844313,0.80657429,2.4007568,-1.9062797,-0.53830856,0.91837788,2.5667522,11.89007,2,0.11764706,12,27,1,17,0,2,0.11764706,14,0,11.543606,8.4214773,7.1188021,8.5436058,7.6815405,4.800055,4.1487174,5.9494896,0,0,0.80337071,9,0,-0.7636252,-0.4654468,0.12184566,2.2561724,-0.77764308,-0.31713516,0.1646356,2.3973718,-0.42981768,-0.23819047,0.25799081,2.5556247,3.288512,7.2497792,3.1849892,2.7363825,2.6207447,-3.0279739,0,7.6360593,6.1139584,-0.50498635,6.9940467,14,2.7391863,0.41795146,12.456747,5.5576558,3.0297265,8.4477739,3.660809,1.9522102,1.9328555,3,2,1,0,2.8399999,-2.7337899,6.0697999,0,1,12,1,2,2,0,0,0,0.66616875,-0.66616875,0.29653344,0.43007615,112.868,18.017035,16.917038,8.458519,0,0,0,0,0,0,27.133842,0,13.566921,0,0.93111885,0.20664339,0.068881132,0.068881132,0.7933566,0,183.39444,40.700764,13.566921,13.566921,156.26059,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,196.96135,0,0,0,196.96135,0,5,1,2,0,0,0.875,2.3288,50.770454,5.6876111,0,0,30.233366,0,0,141.14548,0,10.486856,5.9646101,23.862217,50.770454,0,16.858006,0,141.14548,5.6876111,0,57.529999,0.56510133,5.0874629,2.8709688,7.6989174,196.96135,254.10435,13.566921,0,0,0,147.80208,8.458519,40.700764,214.22,437,23,80 O=C(c1c(O)cc(OC)cc1)c1ccccc1,Methanone (2-hydroxy-4-methoxyphenyl)phenyl-,DSSTox2DMolFile,4.4200001,131-57-7,35.047516,1,1,0,0,3,0,12,0,29,1,4,17,13,39.804043,1.3725532,0,0,14,0,0,12,0,0,3,0,0,1.8932889,-2.2638032,-0.61932653,0.6580013,2.2639043,-2.2479498,-0.52747148,0.76051962,2.4088213,-1.9735467,-0.46169424,0.80675071,2.5757792,15.992484,3,0.16666667,12,30,1,18,1,3,0.16666667,17,0,12.250712,9.3825121,8.1188021,9.5436058,8.2195454,5.1888208,4.1487174,5.9494896,0,0,0.78255272,10,0,-0.78863865,-0.42861763,0.072802223,2.2938678,-0.88679945,-0.31252867,0.15553541,2.4313865,-0.4834843,-0.20965302,0.18103275,2.5904961,3.376199,6.5981822,4.5172653,3.1124249,3.040499,-3.4017229,0,7.6363449,6.5683823,-0.41039014,7.1573677,14,1.9679654,0.31495038,13.432098,6.25,3.2632675,9.3428564,4.2385535,2.1685197,2.3294234,3,1,1,0,3.1040001,-3.1461201,6.5778985,0,1,12,1,2,3,0,0,0,0.80390233,-0.80390233,0.24572799,0.407534,112.868,26.475554,8.458519,44.116947,0,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.92746472,0.13376985,0.072535306,0.072535306,0.86623013,0,205.48595,29.637598,16.070677,16.070677,191.91902,0,0.5,1,0,0,0,0,1,0,0,0,1,0,221.55663,0,0,0,221.55663,0,5,1,2,0,0,0.88235295,2.6317999,36.385113,5.6876111,0,0,30.233366,35.383869,0,141.14548,0,10.486856,6.45333,23.862217,36.385113,0,16.858006,0,141.14548,5.6876111,35.383869,46.529999,0.54234898,5.1699252,2.9998212,7.8672466,221.55663,276.21271,16.070677,0,0,0,183.46051,8.458519,29.637598,228.24699,528,25,84 O=C(c1c(C)cccc1)c1ccccc1,(2-methylphenyl)-phenylmethanone,NIH3DMolFile,4.3699999,131-58-8,33.443516,0,0,1,1,1,0,12,0,27,0,1,15,13,32.059444,1.1873868,0,0,14,0,0,12,0,0,1,0,0,1.9128747,-2.296597,-0.56937259,0.62896979,2.2862279,-2.1992228,-0.46575856,0.73016346,2.3948174,-1.9992501,-0.43457919,0.77106696,2.6023943,14.076484,2,0.125,12,28,1,16,1,2,0.125,15,0,10.673362,8.6044006,8.1961527,9.6733618,7.2876935,4.9421582,4.7380338,6.7103434,0,0,0.71247125,8,0,-0.75574923,-0.36323109,0.067327447,2.2951448,-0.77677655,-0.23860906,0.14871122,2.4123738,-0.4789598,-0.19532268,0.17159578,2.5993071,1.7102339,3.6612775,3.6612775,4.0337777,4.0337777,-3.9266758,0,7.2305369,6.1537004,0,14,14,1,0,11.484375,5.3650794,2.7654321,7.5647187,3.4162567,1.7122496,1.722868,1,0,1,0,3.717,-3.9316101,6.2473464,0,1,12,1,2,2,0,0,0,0.30982375,-0.30982375,0.63016897,0.92498869,144.48499,0,0,8.458519,0,0,0,33.825527,0,0,0,0,13.566921,0,0.93227917,0.23656486,0.067720845,0.067720845,0.76343513,0,186.76904,47.392448,13.566921,13.566921,152.94351,0,0.5,1,0,0,0,0,1,0,0,0,1,0,200.33595,0,0,0,200.33595,0,4,1,2,0,0,0.40000001,3.2260201,0,5.6876111,0,0,33.418941,0,0,158.78867,0,33.326015,6.10535,23.862217,0,0,9.5567245,0,158.78867,5.6876111,33.326015,17.07,0.59002918,5,2.7514255,7.5171309,200.33595,258.47076,13.566921,0,0,0,178.31052,8.458519,13.566921,196.24899,362,21,74 o1c2c(c3c1cccc3)cccc2,Dibenzofuran,DSSTox2DMolFile,4.4200001,132-64-9,27.256344,0,0,1,1,0,0,13,0,21,0,0,13,10,25.219116,1.2009103,0,0,12,0,0,8,0,0,1,0,0,1.788191,-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,-0.20515707,0.19647439,2.5939403,0.5669415,2.4376314,2.4376314,3.2595813,3.2595813,-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(OCC)C(C(=O)OCC)CCCC,Propanedioic acid butyl- diethyl ester,NIST2DMolFile,3.5569999,133-08-4,35.903858,1,0,0,1,2,0,0,0,35,0,2,15,9,47.032597,1.3437885,0,0,11,0,0,20,0,0,4,0,0,4.1558695,-2.6190202,-0.22962394,0.056303576,2.6411426,-2.5841022,-0.089494452,0.123,2.7168477,-2.3876896,0.047367476,0.1057,2.8607543,27.612141,7,0.5,0,34,2,14,5,9,0.64285713,32,0,11.681798,9.7458773,8.1128845,8.2675848,7.1674323,5.5007658,4.1069188,4.1962352,0,0,0.79309553,8,0,-0.79433972,-0.38001251,-0.10369643,2.4509664,-0.87184471,-0.26929981,-0.037,2.4716737,-0.53143954,-0.13165607,-0.054299999,2.6548288,4.5622954,6.3206196,6.3206196,2.512747,2.5172493,-2.3655987,0,1.9105945,5.8053365,-0.16321521,7.7098532,14,1.567031,0.10658675,15,9.2421875,6.2222223,13.192163,8.0483751,5.3748889,7.0783653,4,0,1,0,2.2939999,-2.69065,5.8909731,0,1,0,1,0,7,0,0,0,1.1293708,-1.1293708,0.24881369,0.26651019,135.65083,0,0,46.325489,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.74722964,0.13197856,0.13197856,0.25277039,0.86802143,0.12079183,181.97632,32.141354,32.141354,61.558353,211.39333,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,243.53467,0,0,0,243.53467,0,4,0,0,0,0,0.66666669,1.919,0,15.490929,69.724205,41.852516,4.4107962,0,0,0,56.605217,99.978043,5.6280999,69.724205,0,4.4107962,0,0,56.605217,57.343445,99.978043,52.599998,0.54200274,4.8073549,2.8528872,7.5266604,243.53467,247.28041,27.133842,0,0,0,181.97632,34.424511,27.133842,216.27699,400,18,60 O=C(Oc1ccccc1)c1c(O)cc(N)cc1,Salicylic acid 4-amino- phenyl ester (8CI),DSSTox2DMolFile,4.4099998,133-11-9,33.720722,1,1,0,0,2,0,12,0,28,2,4,17,12,43.691586,1.5604138,0,0,13,0,0,11,0,1,3,0,0,1.8091697,-2.2393081,-0.64358836,0.70238155,2.2399514,-2.3286018,-0.53807992,0.80591482,2.3788321,-1.9134653,-0.49986199,0.85431087,2.5505359,14.239277,2,0.11111111,12,29,1,18,0,3,0.16666667,16,0,12.250712,8.9598627,7.1188021,8.5436058,8.1647034,5.0233717,3.8987174,5.6161566,0,0,0.81538481,10,0,-0.811773,-0.47298315,0.082204923,2.2296009,-1.3343025,-0.32600528,0.16445385,2.3685362,-0.42807409,-0.21605732,0.19305076,2.5239983,3.931205,8.0278091,2.8551209,2.4861655,2.4565897,-3.0995967,0,7.9110079,6.4828067,-0.21701191,7.5572715,14,1.6872499,0.14584443,13.432098,6.25,3.7288942,9.0171566,4.0799408,2.3800645,2.1640861,4,3,1,0,2.556,-2.8578701,6.4133339,1,1,12,1,2,2,0,0,0,0.82138342,-0.82138342,0.36772782,0.33187911,126.46796,8.9080906,16.917038,0,0,0,14.708499,0,0,17.742489,13.566921,0,16.070677,0,0.85642815,0.22100811,0.074962921,0.14357187,0.77899188,0.06860894,183.60249,47.380089,16.070677,30.779177,167.00159,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,214.38167,0,0,0,214.38167,0,5,0,2,0,0,0.82352942,2.1935999,69.282303,7.7454643,0,0,27.047791,0,0,141.14548,0,13.243604,6.3919702,23.862217,36.385113,0,13.672431,2.7567475,174.04266,7.7454643,0,72.550003,0.54234898,5.1699252,3.0468957,7.8599234,214.38167,267.5387,13.566921,0,0,17.742489,152.29309,17.212255,44.876331,229.235,546,23,84 O=Cc1cc(OC)c(O)c(OC)c1,4-hydroxy-3 5-dimethoxybenzaldehyde,Chemidplus3DMolFile,3.1700001,134-96-3,25.715931,0,0,1,1,4,0,6,0,23,1,5,13,8,34.29332,1.4910139,0,0,9,0,0,10,0,0,4,0,0,2.5969336,-2.2851207,-0.50327039,0.39561123,2.2687867,-2.2674363,-0.41623539,0.51320601,2.4658916,-2.0045989,-0.26063475,0.59255213,2.5573297,15.72207,3,0.23076923,6,23,1,13,1,3,0.23076923,16,0,9.8449354,7.4040093,5.7320509,6.4307213,6.2230754,3.6274295,1.9433757,2.7079082,0,0,0.85098189,6,0,-0.78680706,-0.41986725,-0.068974115,2.1676962,-0.89022559,-0.31280443,0.077771656,2.3340244,-0.4870806,-0.17818639,0.087601259,2.4428542,4.2812195,6.8943949,4.7287817,1.2908286,1.2089078,-1.6515173,0,4.5176287,4.7371211,-0.75671512,6.5071826,14,1.7429559,0.84289545,11.076923,5.0242214,2.4793389,8.4107523,3.7183318,1.7951758,2.4056897,4,1,1,0,1.507,-1.1298,4.721034,0,1,6,1,1,3,0,0,0,1.1200293,-1.1200293,0.20917547,0.29065454,33.825527,0,16.917038,79.775375,22.058474,0,0,0,0,0,13.566921,0,13.566921,5.0075121,0.78002709,0.1740025,0.10055574,0.21997292,0.82599753,0.11941718,144.08487,32.141354,18.574432,40.632908,152.57642,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,184.71777,0,0,0,184.71777,0,4,1,1,0,0,0.84615386,1.2219,47.385002,0,20.14522,0,27.047791,70.767738,0,35.286369,0,15.730285,4.6598301,23.862217,47.385002,0,18.915859,0,35.286369,0,90.912956,55.759998,0.6193822,4.7004399,2.4632759,7.1196985,184.71777,202.23109,18.574432,0,0,0,130.51794,22.058474,32.141354,182.175,238,19,60 O=Cc1c(OC)cccc1,Benzaldehyde 2-methoxy-,DougDB3DMolFile,3.1500001,135-02-4,21.018345,1,1,0,0,2,0,6,0,18,0,2,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,0,2,0,0,2.3913307,-2.25173,-0.56248009,0.59150147,2.2183867,-2.253926,-0.47226495,0.69803888,2.3478842,-1.9670339,-0.40694398,0.74656808,2.5195453,11.619656,2,0.2,6,18,1,10,1,2,0.2,11,0,7.3973413,5.703248,4.8867512,5.6902347,4.8805399,2.9641001,2.1160254,3.0580783,0,0,0.77178043,5,0,-0.78617072,-0.38051957,0.0338834,2.0331662,-0.88702399,-0.26821038,0.14223179,2.1687195,-0.48353684,-0.19373007,0.16032413,2.3243794,2.4969053,3.8472791,3.8472791,1.7802849,1.7802849,-1.849884,0,4.1745596,3.8764775,0,14,14,1,0,8.1000004,4,1.9911112,5.5951948,2.6337521,1.2599444,1.4736356,2,0,1,0,1.7869999,-1.44137,3.9712055,0,1,6,1,1,2,0,0,0,0.61065584,-0.61065584,0.38664964,0.53644139,63.233978,10.667059,0,35.658428,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.74182743,0.1088146,0.1088146,0.25817257,0.8911854,0.14935799,109.55946,16.070677,16.070677,38.12915,131.61794,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,3,1,1,0,0,0.80000001,1.5077,10.999887,0,20.14522,0,27.047791,35.383869,0,70.572739,0,5.2434282,3.83815,23.862217,10.999887,0,8.4290028,0,70.572739,0,55.529087,26.299999,0.72192812,4.321928,2.2026694,6.3328643,147.68861,165.9617,16.070677,0,0,0,109.55946,22.058474,16.070677,136.14999,117,12,44 O=C(Oc1cc(O)ccc1)c1ccccc1,1 3-Benzenediol monobenzoate,NIST2DMolFile,4.1100001,136-36-7,31.95393,1,1,0,0,2,0,12,0,26,1,3,16,12,36.131546,1.3896749,0,0,13,0,0,10,0,0,3,0,0,1.7563127,-2.2057834,-0.63185006,0.68554193,2.2117887,-2.1570945,-0.52532005,0.78931177,2.3846617,-1.8934381,-0.48446211,0.83927447,2.5191128,13.80607,2,0.11764706,12,27,1,17,0,3,0.17647059,14,0,11.380469,8.4598627,7.1961522,8.6733618,7.7540202,4.8180299,3.9820509,5.7828231,0,0,0.79220682,9,0,-0.76299858,-0.44633988,0.077993259,2.1820874,-0.89850682,-0.34328642,0.1615514,2.3267057,-0.42926845,-0.21397392,0.18860213,2.4745722,3.0586276,5.5208836,3.6517873,3.1728885,3.1720707,-3.4385903,0,7.6332617,6.1135826,-0.0066633145,9.1734066,14,1.040844,0.0039857272,12.456747,6.0743804,3.7692308,8.4477739,4.0011735,2.4287112,2.1125631,3,1,1,0,3.23,-3.1369901,6.1085043,0,1,12,1,2,2,0,0,0,0.72125185,-0.72125185,0.41597655,0.37792861,126.46796,18.017035,16.917038,0,0,0,14.708499,0,0,0,13.566921,0,16.070677,0,0.85040361,0.14404796,0.078108497,0.14959639,0.85595202,0.071487889,174.96895,29.637598,16.070677,30.779177,176.11053,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,205.74812,0,0,0,205.74812,0,5,0,2,0,0,0.8125,2.6113999,36.385113,7.7454643,0,0,27.047791,0,0,158.78867,0,10.486856,5.9507298,23.862217,36.385113,0,13.672431,0,158.78867,7.7454643,0,46.529999,0.56510133,5.0874629,2.9888017,7.6797695,205.74812,257.68521,13.566921,0,0,0,161.40202,17.212255,27.133842,214.22,469,20,78 O=C(OCCCC)c1ccccc1,Benzoic acid butyl ester,DougDB3DMolFile,3.9200001,136-60-7,30.299103,1,0,0,1,1,0,6,0,27,0,1,13,10,35.025246,1.2972313,0,0,11,0,0,14,0,0,2,0,0,2.1132178,-2.5679741,-0.55866259,0.61650455,2.5316525,-2.4941618,-0.45574188,0.71395546,2.6384368,-2.3317339,-0.4242664,0.75634617,2.7676845,18.178898,4,0.30769232,6,27,1,13,4,5,0.38461539,20,0,9.5186615,7.8245683,7.0080719,7.8115549,6.342535,4.564714,3.8677905,4.8569369,0,0,0.74079597,9,0,-0.78539228,-0.37671,0.065856718,2.2273881,-0.83169317,-0.23840886,0.14673711,2.3103733,-0.52834207,-0.19226338,0.16909978,2.4762623,2.430548,3.9843783,3.9843783,2.8653932,2.8653932,-2.7479734,0,4.2135439,5.2448688,0,14,14,1,0,11.076923,6.4533334,4.1522493,8.4107523,4.7759905,3.0064535,3.0899749,2,0,1,0,3.244,-2.8108101,5.3601475,0,1,6,1,1,4,0,0,0,0.55720675,-0.55720675,0.53075141,0.53489107,140.06792,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.84225035,0.082365535,0.082365535,0.15774962,0.91763449,0.075384088,164.33493,16.070677,16.070677,30.779177,179.04343,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,5,0,1,0,0,0.84615386,2.6435001,0,7.7454643,10.999887,20.926258,27.047791,0,0,88.215919,37.736813,33.326015,5.16325,34.862103,0,0,3.185575,0,125.95274,28.671722,33.326015,26.299999,0.6193822,4.7004399,2.9185929,7.0497108,195.11411,221.54413,13.566921,0,0,0,164.33493,17.212255,13.566921,178.231,284,14,56 Oc1c(CCCCCC)ccc(O)c1,1 3-Benzenediol 4-hexyl-,DSSTox2DMolFile,4.8000002,136-77-6,34.726273,0,0,1,2,2,0,6,0,32,2,4,14,12,39.921799,1.2475562,0,0,12,0,0,18,0,0,2,0,0,2.1240301,-2.6601613,-0.58955556,0.65331006,2.5959773,-2.5054317,-0.49751627,0.68002504,2.7554302,-2.4082203,-0.43659765,0.78787625,2.8509228,19.677727,5,0.35714287,6,32,0,14,6,5,0.35714287,26,0,10.388906,8.6620121,7.7675848,8.3889055,6.736382,5.2459078,4.7986941,5.5816817,0,0,0.74476486,10,0,-0.8006202,-0.38713318,0.088694759,2.4295874,-0.7646575,-0.26157933,0.10101935,2.5883167,-0.53172779,-0.21087717,0.20552845,2.6753764,1.7249367,5.444356,1.7960496,3.6568961,3.6559474,-3.2173002,0,3.4368222,5.7647943,-0.0075120465,9.1209669,14,1.0506761,0.0044953232,12.071428,6.4775085,4.3878117,10.072048,5.3230319,3.5639319,3.8295596,2,2,1,0,3.8659999,-3.3975501,5.8196006,0,1,6,1,1,5,0,0,0,0.38021594,-0.38021594,0.34960791,0.50029039,126.46796,15.808495,16.917038,0,0,0,0,15.808495,0,0,27.133842,0,0,0,1,0.21244298,0,0,0.78755701,0,202.13583,42.942337,0,0,159.1935,0,0.5,1,0,0,0,0,1,0,0,0,1,0,202.13583,0,0,0,202.13583,0,5,0,1,0,0,1,3.2205701,50.770454,0,0,0,3.185575,18.868406,0,52.929554,75.473625,43.81287,5.7617602,0,50.770454,0,13.672431,0,147.27158,0,33.326015,40.459999,0.59167278,4.8073549,3.0396645,7.257206,202.13583,236.49074,0,0,0,0,175.00198,0,27.133842,194.274,354,16,62 Clc1c(O)cc(O)c(Cl)c1,Resorcinol 4 6-dichloro- (8CI),DSSTox2DMolFile,3.97,137-19-9,19.191172,1,1,0,0,2,0,6,0,14,2,4,10,8,25.793194,1.842371,0,0,6,2,0,4,0,0,2,0,0,2.5164964,-2.1436117,-0.89322782,0.86363387,2.1605525,-1.9337298,-0.62701243,0.93859237,2.4356122,-1.8292723,-0.54695553,1.0864612,2.4791689,5.2128282,0,0,6,14,0,10,1,0,0,8,0,7.7236147,6.3169146,3.1547005,3.7236147,4.6090608,3.2358077,1.6547005,2.2996597,0,0,1.0725179,5,0,-0.75599587,-0.4898392,0.19654346,1.9160318,-0.76453137,-0.22628385,0.35961947,2.1849496,-0.42781529,-0.18085881,0.41902488,2.2301428,2.3121881,4.4020672,0.82901323,2.2270346,2.2480133,-2.3023734,0,3.8236971,3.8996773,-0.12565254,7.8435998,14,1.4606618,0.079951569,8.1000004,2.9387755,1.75,8.4487906,3.0808337,1.842157,2.6029317,2,2,1,0,2.5439999,-2.12956,3.953562,0,1,6,1,1,0,0,0,0,0.53811425,-0.53811425,0.26659828,0.35121578,15.808495,24.847988,16.917038,0,0,0,0,0,59.163895,0,27.133842,0,0,0,1,0.5998261,0,0,0.4001739,0,143.87126,86.297737,0,0,57.573521,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.87126,0,0,0,143.87126,0,3,0,1,0,0,0,2.4045999,50.770454,0,0,0,0,0,7.0012131,35.286369,0,88.784142,3.9791601,0,50.770454,0,17.48807,0,35.286369,0,78.297287,40.459999,0.72192812,4.321928,2.1110144,6.3436699,143.87126,163.13947,0,0,0,0,116.73741,0,27.133842,179.002,111,13,48 OCC(CC)C,(1)-2-Methylbutan-1-ol,DSSTox2DMolFile,2.0469999,137-32-6,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,2.7541847,-2.6448627,-0.17108296,0.24327469,2.5974815,-2.5933695,-0.087873779,0.27119991,2.681462,-2.4044302,-0.080514081,0.31066361,2.8367903,13.118484,2,0.40000001,0,17,0,5,4,2,0.40000001,17,0,4.9915638,4.4387774,3.9915638,3.9915638,2.8080604,2.4171815,2.1009536,2.1009536,1,1,0.70608479,4,0,-0.80272502,-0.21247414,-0.045661531,2.1431427,-0.88039154,-0.12501031,-0.024793835,2.220645,-0.53305113,-0.1115794,0.019431692,2.3490748,1.3354499,2.2962914,1.1956193,1.1639615,1.1639615,-0.70062244,0,0,2.6218555,0,14,14,1,0,6,3.2,3,6,3.2,3,3.2,1,1,1,0,1.351,-0.63397002,2.6997914,0,1,0,1,0,2,0,0,0,0.22042713,-0.22042713,0.82576358,1,76.833931,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,1,1.0247999,25.385227,0,0,20.926258,4.4107962,0,0,0,18.868406,66.652031,2.6540799,0,25.385227,4.4107962,0,0,18.868406,20.926258,66.652031,20.23,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,88.150002,31,4,20 O=Cc1cc(O)c(O)cc1,Benzaldehyde 3 4-dihydroxy- (9CI),NIST3DMolFile,3.1070001,139-85-5,18.726757,1,1,0,0,3,0,6,0,16,2,5,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.3826747,-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 O=C(OCCc1ccccc1)CC(C)C,Butanoic acid 3-methyl- 2-phenylethyl ester,NIST2DMolFile,4.0999999,140-26-1,36.486275,1,0,0,1,1,0,6,0,33,0,1,15,12,41.30064,1.2515346,0,0,13,0,0,18,0,0,2,0,0,2.0017865,-2.596781,-0.5468564,0.59452301,2.5847924,-2.5443566,-0.45292804,0.67058682,2.6634066,-2.3621912,-0.41804841,0.72641861,2.8193226,22.551725,5,0.33333334,6,33,1,15,3,6,0.40000001,26,0,11.096012,9.4019184,8.5854216,9.3889055,7.1815405,5.3776627,4.6807394,5.6959419,0,0,0.7275393,10,0,-0.78644663,-0.38347366,0.062486343,2.3678944,-0.85230196,-0.26568067,0.12678865,2.4348476,-0.53066015,-0.19207689,0.16525035,2.6073411,2.3928688,4.750154,4.750154,3.3728359,3.3728359,-3.1008937,0,4.0199652,6.1276484,0,14,14,1,0,13.066667,7.3024693,6.2222223,10.32718,5.6659145,4.7551341,3.9008613,2,0,1,0,3.336,-3.0676501,6.2551975,0,1,6,1,1,5,0,0,0,0.59391707,-0.59391707,0.45774943,0.50679642,61.02544,31.616989,0,22.058474,0,14.708499,0,81.251015,0,0,0,0,13.566921,2.503756,0.8642481,0.42923841,0.070879899,0.1357519,0.57076162,0.064871997,195.95192,97.321693,16.070677,30.779177,129.40941,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,226.73109,0,0,0,226.73109,0,5,0,1,0,0,0.60000002,2.8183701,0,7.7454643,34.862103,20.926258,7.5963712,18.868406,0,88.215919,18.868406,66.652031,6.0560002,34.862103,0,4.4107962,3.185575,0,125.95274,28.671722,66.652031,26.299999,0.56650949,4.9068904,3.162354,7.45719,226.73109,258.59906,13.566921,0,0,0,195.95192,17.212255,13.566921,206.28499,450,15,66 N#CCc1ccccc1,Acetonitrile phenyl-,DSSTox2DMolFile,2.6400001,140-29-4,19.847551,1,1,0,0,1,0,6,0,16,0,1,9,7,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.128998,-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 NCCN1CCNCC1,Piperazine 1-(2-aminoethyl)-,DSSTox2DMolFile,2.21,140-31-8,23.861895,1,0,0,1,3,0,0,0,24,2,5,9,6,31.171078,1.298795,0,0,6,0,0,15,0,3,0,0,0,2.0778608,-2.7599976,-0.27545992,0.30037504,2.6495299,-2.9292293,-0.26337442,0.36726752,2.5067954,-2.4725862,-0.10692604,0.35146087,2.9272156,18.378105,2,0.22222222,0,24,0,9,3,2,0.22222222,24,0,6.5270977,5.7672048,4.2426405,4.2426405,4.4318519,3.5640383,1.5,1.5,0,0,0.76891959,6,0,-0.85407633,-0.33652955,0.014788972,2.3774724,-1.3633037,-0.358576,0.099995732,2.2776215,-0.51402605,-0.13853195,0.028926956,2.6137323,6.2878866,2.9075902,1.6762156,-5.636734,-0.63556629,-0.19824515,0,0,3.7221072,1.9903929,14,3.9365025,1.0753143,6.9743938,7.1111112,3.9200001,2.3801653,7.1111112,3.9200001,2.3801653,3.0972838,3,3,1,0,-1.492,0.90442997,3.6890142,0,1,6,1,1,4,0,0,0,0.6139223,-0.6139223,0.20617609,0.43808264,0,60.898518,60.898518,0,0,0,0,0,0,17.742489,0,5.6825762,0,0,0.96086973,0.1613051,0.039130241,0.039130241,0.83869493,0,139.53952,23.425066,5.6825762,5.6825762,121.79704,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.22211,0,0,0,145.22211,0,3,0,1,0,0,1,-1.1497,50.90794,3.1243138,0,110.63747,0,0,0,0,0,0,3.83641,0,3.1243138,18.01075,0,32.897186,0,110.63747,0,41.290001,0.7642045,4.1699252,2.3334491,5.9761019,145.22211,148.37311,0,0,0,0,121.79704,0,23.425066,129.207,94,8,38 Clc1ccc(CC#N)cc1,Acetonitrile (p-chlorophenyl)-,NIST2DMolFile,3.6600001,140-53-4,21.360758,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,0,8,1,0,6,0,1,0,0,0,2.1749735,-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 O=C(OCC)C=C,2-Propenoic acid ethyl ester,DSSTox2DMolFile,3.52,140-88-5,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.9058056,-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,-0.27850622,0.0072162854,1.8296645,-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 O=C(OCCCC)CCC(=O)OCCCC,Butanedioic acid dibutyl ester,DSSTox2DMolFile,3.5120001,141-03-7,38.997444,1,0,0,1,2,0,0,0,38,0,2,16,10,50.294201,1.3235316,0,0,12,0,0,22,0,0,4,0,0,3.3299894,-2.5788014,-0.22989984,0.056578733,2.5657051,-2.5331874,-0.089561529,0.123,2.6443138,-2.3435087,0.047344983,0.1057,2.7944484,29.798553,9,0.60000002,0,37,2,15,4,11,0.73333335,35,0,12.225768,10.289847,8.6568546,8.8115549,7.7019072,6.0151672,4.6213202,4.73071,0,0,0.78300154,13,0,-0.78602201,-0.3726483,-0.10342126,2.3643143,-0.85019153,-0.26530242,-0.037,2.399297,-0.52895695,-0.13128667,-0.054299999,2.5703135,4.7216825,6.9102159,6.9102159,2.3209643,2.3209643,-2.3446829,0,1.9102981,6.2596822,0,14,14,1,0,16,11.484375,11.324445,14.19264,10.10025,9.895751,8.9593258,4,0,1,0,2.7980001,-2.25912,6.37292,0,1,0,1,0,9,0,0,0,1.1311532,-1.1311532,0.24080785,0.26640844,122.05088,0,31.616989,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.76263744,0.12393368,0.12393368,0.23736253,0.87606633,0.11342885,197.78482,32.141354,32.141354,61.558353,227.20181,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,259.34317,0,0,0,259.34317,0,7,0,0,0,0,0.625,2.4532001,0,15.490929,69.724205,41.852516,0,0,0,0,113.21043,66.652031,6.0967999,69.724205,0,0,0,0,113.21043,57.343445,66.652031,52.599998,0.521222,4.9068904,3.4254913,7.6389313,259.34317,265.80789,27.133842,0,0,0,197.78482,34.424511,27.133842,230.304,590,15,62 O=C(OCCC)CCCC,Valeric acid propyl ester (8CI),NIST3DMolFile,3.0090001,141-06-0,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,3.0159917,-2.5771093,-0.14561757,0.049915403,2.5604088,-2.5031459,-0.018696494,0.123,2.6780105,-2.3411205,0.066797122,0.1057,2.7953162,20.365313,5,0.55555558,0,25,1,9,4,6,0.66666669,24,0,7.8199911,6.8520303,6.0355339,6.112884,4.8080606,3.9646904,3.267767,3.3224618,0,0,0.73631227,8,0,-0.78890097,-0.29500183,-0.11008459,2.231019,-0.84528846,-0.18951763,-0.037,2.3037426,-0.53039885,-0.10531808,-0.054299999,2.4393401,2.4055722,3.7653785,3.7653785,2.0166893,2.0166893,-1.663054,0,0.95508331,4.1235185,0,14,14,1,0,10,7.1111112,7,9.0641108,6.368185,6.2069221,5.7721939,2,0,1,0,2.4990001,-1.76726,4.2393041,0,1,0,1,0,5,0,0,0,0.56560075,-0.56560075,0.48064908,0.53281146,106.24239,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.40000001,2.1298001,0,7.7454643,34.862103,20.926258,0,0,0,0,75.473625,66.652031,4.0774999,34.862103,0,0,0,0,75.473625,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.7590799,6.2625966,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,149,8,36 O=C(OCC)CCCCC(=O)OCC,Hexanedioic acid diethyl ester,DSSTox2DMolFile,2.8740001,141-28-6,32.810272,1,0,0,1,2,0,0,0,32,0,2,14,8,43.722069,1.3663146,0,0,10,0,0,18,0,0,4,0,0,3.2025063,-2.573848,-0.23037407,0.056303322,2.5918438,-2.5137601,-0.089663759,0.123,2.6826794,-2.3474915,0.047343146,0.1057,2.8188069,25.425726,7,0.53846157,0,31,2,13,5,9,0.69230771,29,0,10.811555,8.8756342,7.2426405,7.3973413,6.7019072,5.0151672,3.6213202,3.73071,0,0,0.80482459,11,0,-0.77125615,-0.38264221,-0.10369667,2.3242502,-0.84739423,-0.26892951,-0.037,2.3676994,-0.52751338,-0.13139762,-0.054299999,2.5307672,4.7989178,7.146338,7.146338,1.1729807,1.1729807,-1.5923802,0,1.910194,5.3508968,0,14,14,1,0,14,9.5510206,9.3727808,12.191621,8.2219591,7.9975386,7.1599293,4,0,1,0,1.5700001,-1.22868,5.4379268,0,1,0,1,0,7,0,0,0,1.1311992,-1.1311992,0.24032515,0.26640528,90.433891,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.72968256,0.14114036,0.14114036,0.27031741,0.85885966,0.12917706,166.16783,32.141354,32.141354,61.558353,195.58482,29.416998,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,227.72618,0,0,0,227.72618,0,6,0,0,0,0,0.42857143,1.673,0,15.490929,69.724205,41.852516,0,0,0,0,75.473625,66.652031,5.1733999,69.724205,0,0,0,0,75.473625,57.343445,66.652031,52.599998,0.56466961,4.7004399,3.2310617,7.2466373,227.72618,228.75294,27.133842,0,0,0,166.16783,34.424511,27.133842,202.25,401,13,54 O=C(OCCCC)C=C,Acrylic acid butyl ester (8CI),DSSTox2DMolFile,3.52,141-32-2,21.925516,1,0,0,1,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,2.9053898,-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,-0.27589822,0.0071383966,2.1621847,-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 OCCN,Ethanol 2-amino-,DSSTox2DMolFile,1.115,141-43-5,10.089551,1,1,0,0,2,0,0,0,11,2,4,4,2,16.402264,1.4911149,0,0,2,0,0,7,0,1,1,0,0,1.9747449,-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 O=C(OCC)C,Acetic acid ethyl ester,DSSTox2DMolFile,1.7029999,141-78-6,13.978344,1,1,0,0,1,0,0,0,14,0,1,6,3,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.6925194,-2.3826804,-0.14538306,0.048543133,2.3784761,-2.4044409,-0.018891079,0.123,2.377557,-2.1574292,0.06677936,0.1057,2.6012135,11.619656,1,0.2,0,13,1,5,2,2,0.40000001,12,0,4.9915638,4.0236034,3.2071068,3.284457,2.7700555,1.9040302,1.2071068,1.2844571,0,0,0.80165303,4,0,-0.76354647,-0.29993951,-0.11145686,1.8203931,-0.84508926,-0.19152284,-0.037,1.8203104,-0.51359302,-0.10551517,-0.054299999,2.0252953,2.3935618,3.5392632,3.5392632,0.47690141,0.47690141,-0.50805128,0,0.95509368,2.3059773,0,14,14,1,0,6,3.2,5.3333335,5.03652,2.57372,4.1069999,2.1604321,2,0,1,0,0.52600002,-0.33328,2.3673675,0,1,0,1,0,1,0,0,0,0.56557548,-0.56557548,0.48161665,0.53281593,29.408449,0,29.408449,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.72433567,0.14393213,0.14393213,0.27566433,0.8560679,0.1317322,80.875374,16.070677,16.070677,30.779177,95.58387,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,111.65455,0,0,0,111.65455,0,2,0,0,0,0,0.5,0.56940001,0,7.7454643,34.862103,20.926258,0,0,0,0,0,66.652031,2.2307,34.862103,0,0,0,0,0,28.671722,66.652031,26.299999,0.85240519,3.321928,1.9086127,4.7417293,111.65455,99.846184,13.566921,0,0,0,80.875374,17.212255,13.566921,88.105995,32,3,20 O=C(OCCCCCC)C(=C)C,Methacrylic acid hexyl ester (8CI),DSSTox2DMolFile,4.0900002,142-09-6,31.206274,1,0,0,1,1,0,0,0,30,0,1,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,3.0987735,-2.6514375,-0.11435271,0.054809235,2.5991247,-2.5350897,0.018906768,0.123,2.7412615,-2.4067681,0.083987571,0.13668878,2.8436618,22.551725,6,0.54545456,0,29,2,11,6,7,0.63636363,27,0,9.3973408,8.0591373,7.2426405,7.6902347,5.6807394,4.5075836,3.8106601,4.1951408,0,0,0.72085333,9,0,-0.79818118,-0.30083445,-0.10519076,2.3150971,-0.84420776,-0.18779424,-0.037,2.4145143,-0.53134751,-0.079771236,-0.044535235,2.5329568,2.4540253,3.9819839,3.9819839,2.9401946,2.9401946,-2.382555,0,1.8564745,4.9834895,0,14,14,1,0,12,7.6388888,7.4380164,10.30485,6.4607358,6.2158575,5.5480762,2,0,1,0,3.046,-2.58653,5.0938935,0,1,0,1,0,6,0,0,0,0.55779415,-0.55779415,0.52300686,0.53475118,153.66786,0,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.85095227,0.077822022,0.077822022,0.14904772,0.92217797,0.071225695,175.72633,16.070677,16.070677,30.779177,190.43484,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,5,0,0,0,0,0.66666669,2.6860001,0,7.7454643,34.862103,20.926258,0,3.185575,0,0,75.473625,98.752823,4.9914999,34.862103,0,0,3.185575,0,75.473625,28.671722,98.752823,26.299999,0.61674827,4.4594316,3.0156374,6.7892737,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,170.252,256,11,46 O=C(OCC=C)CCCCCC,Heptanoic acid 2-propenyl ester,DougDB3DMolFile,3.7279999,142-19-8,31.206274,1,0,0,1,1,0,0,0,30,0,1,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,3.0364103,-2.6520524,-0.37084037,0.27177829,2.6078603,-2.510155,-0.25695303,0.31087705,2.7582073,-2.4069874,-0.13691495,0.35030252,2.8518732,22.551725,7,0.63636363,0,29,2,11,6,8,0.72727275,27,0,9.2342043,7.8435946,7.0270977,7.5270977,5.8080606,4.57408,3.8771567,4.3224621,0,0,0.72085333,10,0,-0.79954803,-0.37300202,-0.027403561,2.3293715,-0.84500951,-0.26626837,0.016877137,2.4352388,-0.53162324,-0.1612379,0.043344334,2.544462,2.3902414,3.98914,3.98914,3.1053433,3.1053433,-2.5677452,0,1.6480774,4.9555082,0,14,14,1,0,12,9.090909,9,10.30485,7.6888099,7.5211878,6.6026688,2,0,1,0,3.0899999,-2.76495,5.1243424,0,1,0,1,0,7,0,0,0,0.56300926,-0.56300926,0.4834165,0.52655244,108.45092,15.808495,0,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.85095227,0.22023201,0.077822022,0.14904772,0.77976799,0.071225695,175.72633,45.479126,16.070677,30.779177,161.0264,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,5,0,0,0,0,0.33333334,2.6860001,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,94.342026,65.426811,4.9914999,34.862103,0,0,0,0,111.98521,28.671722,65.426811,26.299999,0.61674827,4.4594316,3.0787818,6.789072,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,170.252,262,10,44 OC(C#CC(O)(C)C)(C)C,3-Hexyne-2 5-diol 2 5-dimethyl-,DSSTox2DMolFile,1.415,142-30-3,25.019102,1,1,0,0,2,0,0,0,24,2,4,10,8,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,3.5964644,-2.5119722,-0.089340381,0.16671504,2.5185139,-2.5437765,-0.077035539,0.16250366,2.514081,-2.2827625,0.021705141,0.26967645,2.7455835,15.304898,2,0.22222222,0,23,0,9,2,2,0.22222222,22,1,8.4142132,6.8944273,6,6.4142137,4.2071066,3.1972136,2.75,3.2071068,0,0,0.75178772,5,0,-0.78122848,-0.18786243,-0.10924666,2.1991265,-0.88341779,-0.29558077,-0.037,2.2092834,-0.52559108,-0.075099275,-0.0065527926,2.4245858,2.5784276,5.6831779,2.9985321,0.72785515,0.72785515,-0.8337478,0,1.0986123,3.9729602,0,14,14,1,0,10,2.9387755,9.1428576,8.6480942,2.4960959,7.6515841,2.1586473,2,2,1,0,1.386,-1.4225399,3.9910853,0,1,1,1,0,2,0,0,0,0.54466307,-0.54466307,0.32924017,0.39007619,117.6338,0,0,0,0,0,0,0,31.616989,0,0,27.133842,0,0,0.84616661,0.33308363,0.15383337,0.15383337,0.66691637,0,149.25079,58.750832,27.133842,27.133842,117.6338,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,176.38463,0,0,0,176.38463,0,3,0,0,0,0,1,0.53160799,50.770454,0,0,34.061146,0,0,0,0,0,133.30406,4.0371599,0,50.770454,0,34.061146,0,0,0,133.30406,40.459999,0.68007702,4.1699252,2.2580113,6.3054485,176.38463,170.37521,0,0,0,0,149.25079,0,27.133842,142.198,127,7,46 ClC(=O)CCCCC,Hexanoyl chloride,NIST2DMolFile,3.3399999,142-61-0,20.876722,1,0,0,1,1,0,0,0,19,0,1,8,6,27.1471,1.4287947,0,0,6,1,0,11,0,0,1,0,0,2.7370529,-2.6162462,-0.19625571,0.03540393,2.5765309,-2.4673712,0.093246117,0.123,2.7259567,-2.3727279,0.1057,0.20774931,2.8218734,13.403277,4,0.5714286,0,18,1,7,6,4,0.5714286,17,0,6.4057775,5.8705688,4.3284273,4.4057775,3.7700555,3.3317311,2.5606601,2.615355,0,0,0.85098827,6,0,-0.79583842,-0.29240775,-0.12459607,2.147125,-0.78389746,-0.04436722,-0.037,2.2774506,-0.53040528,-0.054299999,0.15663479,2.3676367,1.9438145,1.8686457,1.8686457,2.8119111,2.8119111,-2.1500225,0,0.98821598,3.4437246,0,14,14,1,0,8,5.1428571,7.1999998,8.5231724,5.5341091,7.8152633,5.8960209,1,0,1,0,2.622,-2.49792,3.6377246,1,1,0,1,0,4,0,0,0,0.32161805,-0.32161805,0.71687484,0.86698049,76.833931,15.808495,0,0,10.769726,0,0,29.581947,0,0,0,0,13.566921,0,0.83394873,0.29440889,0.092568412,0.1660513,0.70559108,0.073482879,122.22437,43.148869,13.566921,24.336647,103.41216,10.769726,0.5,1,0,0,0,0,1,0,0,0,1,0,146.56102,0,0,0,146.56102,0,3,1,0,0,0,0.125,2.3320999,0,6.0026426,23.862217,0,0,0,0,0,75.473625,72.474655,3.5002,23.862217,0,0,0,0,75.473625,6.0026426,72.474655,17.07,0.75787848,3.8073549,2.4620872,5.5870352,146.56102,145.14653,13.566921,0,0,0,122.22437,10.769726,13.566921,134.606,79,5,28 O=C(O)CCCCC,Hexanoic acid,DSSTox2DMolFile,2.7920001,142-62-1,20.165516,1,0,0,1,2,0,0,0,20,2,4,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.7370529,-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 O=C/C=C/C=C/C,2 4-Hexadienal (2E 4E)-,DSSTox2DMolFile,3.74,142-83-6,16.696344,1,1,0,0,1,0,0,0,15,0,1,7,5,19.093584,1.2729056,0,0,6,0,0,8,0,0,1,0,0,2.5321348,-2.2263274,-0.54738885,0.6050114,2.1632595,-2.0625272,-0.45364031,0.6814692,2.332129,-1.9476031,-0.41179675,0.7389431,2.4600444,9.7036562,2,0.33333334,0,14,3,6,1,2,0.33333334,11,0,5.5355339,4.2949996,3.8867514,4.5355339,3.4142137,2.1463859,1.9106836,2.7071068,0,0,0.6976012,6,0,-0.76839018,-0.35749617,0.071390204,1.7892826,-0.80502874,-0.23812182,0.14763673,1.9198552,-0.47855026,-0.18553978,0.1787665,2.0763175,1.6644269,2.6861396,2.6861396,1.8361164,1.8361164,-1.4333595,0,2.5486984,2.9089646,0,14,14,1,0,7,6,6,4.6062288,3.6202812,3.2738895,2.3822634,1,0,1,0,1.459,-1.58244,3.0840816,1,1,2,1,0,2,0,0,0,0.31339273,-0.31339273,0.74747753,0.90347755,61.02544,0,0,0,22.058474,0,0,31.616989,0,0,0,0,13.566921,0,0.72225773,0.35226223,0.10577026,0.27774227,0.64773774,0.17197201,92.642426,45.18391,13.566921,35.625397,83.083916,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,0,1.3176,0,0,44.007435,0,0,0,0,70.572739,0,33.326015,3.0018001,23.862217,0,0,0,0,70.572739,0,53.471233,17.07,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,13.566921,0,0,0,92.642426,22.058474,13.566921,96.128998,56,4,22 O=C(OCCCCCC)C,Acetic acid hexyl ester,DSSTox2DMolFile,2.9909999,142-92-7,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.7821934,-2.6519115,-0.14580594,0.048726816,2.599582,-2.5372264,-0.018811064,0.123,2.741363,-2.4072845,0.066781051,0.1057,2.8438129,20.365313,5,0.55555558,0,25,1,9,6,6,0.66666669,24,0,7.8199911,6.8520303,6.0355339,6.112884,4.7700558,3.9040303,3.2071068,3.284457,0,0,0.73631227,8,0,-0.79815537,-0.29313681,-0.11127318,2.2751343,-0.84522229,-0.18821649,-0.037,2.3789055,-0.53137499,-0.10529658,-0.054299999,2.4854028,2.3939505,3.7496526,3.7496526,2.2781451,2.2781451,-1.7463601,0,0.95508063,4.1235185,0,14,14,1,0,10,7.1111112,9.1428576,9.0641108,6.368185,8.1070004,5.7721939,2,0,1,0,2.4660001,-2.0807099,4.2336755,0,1,0,1,0,5,0,0,0,0.56557661,-0.56557661,0.48161569,0.53281689,92.642426,0,29.408449,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.69999999,2.1298001,0,7.7454643,34.862103,20.926258,0,0,0,0,75.473625,66.652031,4.0774999,34.862103,0,0,0,0,75.473625,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.8566434,6.2384267,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,158,7,36 OCCCCCCCCC,Nonyl alcohol,DSSTox2DMolFile,3.855,143-08-8,29.977859,1,0,0,1,1,0,0,0,30,1,2,10,9,32.238831,1.0746278,0,0,9,0,0,20,0,0,1,0,0,2.6476049,-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 ICC(=O)N,Acetamide 2-iodo-,DSSTox2DMolFile,4.8540001,144-48-9,13.439172,1,1,0,0,1,0,0,0,9,1,2,5,2,18.529325,2.0588138,0,0,2,0,0,4,1,1,1,0,0,2.6693285,-2.1865776,-0.22579403,0.27240849,2.2440453,-2.5346329,-0.12698992,0.47170326,2.1491759,-1.876758,-0.057353877,0.75011957,2.6333508,8.260828,1,0.25,0,8,1,4,2,1,0.25,7,0,4.2844572,4.728168,1.2071068,1.2844571,2.2700555,2.6391957,0.35355338,0.40824831,0,0,1.8557185,3,0,-0.82090509,-0.30003625,0.030940853,1.5684122,-1.3703132,-0.2133828,0.15884395,1.5553758,-0.43122154,-0.12516889,0.35086596,2.0128148,2.2280602,5.5949235,0.97611332,0.43332112,0.43332112,-0.94635236,0,1.0134763,2.6733599,0,14,14,1,0,5,2.25,4,7.3553462,3.6939037,7.6885819,5.4339881,2,2,1,0,0.213,-1.67737,2.8652787,1,1,0,1,0,1,0,0,0,0.43777683,-0.43777683,0.64934671,0.61157376,0,0,0,16.640049,0,12.949531,0,0,46.990013,17.742489,0,0,13.566921,0,0.75422472,0.72574055,0.12574887,0.2457753,0.27425945,0.12002642,81.372551,78.299423,13.566921,26.516451,29.589581,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,107.88901,0,0,0,107.88901,0,2,1,0,0,0,0.2,-0.0933,32.897186,5.2587838,23.862217,17.342474,0,0,0,0,0,56.782009,2.80814,23.862217,0,0,0,32.897186,0,22.601257,56.782009,43.09,0.90438145,3,1.5219281,4.1971598,107.88901,97.499695,13.566921,0,0,17.742489,63.630062,12.949531,31.30941,184.964,18,2,16 O=Cc1c(O)c(OC)ccc1,m-Anisaldehyde 2-hydroxy- (8CI),DSSTox2DMolFile,3.3770001,148-53-8,21.820345,1,1,0,0,3,0,6,0,19,1,4,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.4914083,-2.2527189,-0.53600836,0.56973577,2.2323937,-2.2454405,-0.45721978,0.64013481,2.4090772,-1.9713206,-0.38006681,0.70898724,2.5279343,11.619656,2,0.18181819,6,19,1,11,1,2,0.18181819,12,0,8.2675848,6.0731111,4.809401,5.5604777,5.2912235,3.1043735,2.032692,2.8914115,0,0,0.83265799,6,0,-0.78184378,-0.41680509,0.053220764,2.0696995,-0.88692719,-0.27424216,0.12117749,2.2291839,-0.48331502,-0.18943465,0.15365331,2.3534131,3.3228829,5.7157979,3.5434911,1.4502149,1.289688,-1.5711138,0,4.3497934,4.0801034,-0.70375824,6.6242228,14,1.8364661,0.72531879,9.090909,4.1326532,1.9753087,6.5231295,2.8546913,1.318354,1.6928656,3,1,1,0,1.477,-1.07942,4.0957494,0,1,6,1,1,2,0,0,0,0.79645932,-0.79645932,0.29666337,0.40882164,47.425484,2.2085397,8.458519,44.116947,22.058474,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.75225621,0.19257002,0.10441907,0.24774382,0.80742997,0.14332473,115.77641,29.637598,16.070677,38.12915,124.26797,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,3,1,1,0,0,0.090909094,1.2133,36.385113,0,20.14522,0,27.047791,35.383869,0,52.929554,0,10.486856,4.0046301,23.862217,36.385113,0,13.672431,0,52.929554,0,55.529087,46.529999,0.68403846,4.4594316,2.3053715,6.6203408,153.90556,173.04224,16.070677,0,0,0,102.20949,22.058474,29.637598,152.149,150,15,50 O=C(O)C(CCCC)CC,Hexanoic acid 2-ethyl-,DSSTox2DMolFile,3.076,149-57-5,26.352688,1,0,0,1,2,0,0,0,26,2,4,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,3.4141085,-2.6706901,-0.29907697,0.26542166,2.6547136,-2.5797856,-0.22447008,0.28048673,2.7625358,-2.433455,-0.14284165,0.37711662,2.8906636,18.449312,5,0.55555558,0,25,1,9,6,5,0.55555558,24,0,7.9831276,6.7612391,5.9057775,5.9831276,4.7187438,3.9471161,3.5193853,3.5640435,1,1,0.75178772,6,0,-0.79539216,-0.29671854,-0.026415097,2.3787994,-0.88353896,-0.20158489,0.0041087843,2.4701197,-0.53056043,-0.1588141,0.070404619,2.5874975,2.282032,4.8802142,2.0769968,2.1376178,2.2650366,-1.6687689,0,0.95450068,4.1234403,-0.9898017,5.012979,14,1.0585613,2.7337348,10,5.7600002,4.48,9.0641108,5.1582298,3.97243,4.675477,2,1,1,0,2.5339999,-2.0581601,4.1926217,0,1,0,1,0,5,0,0,0,0.41094089,-0.41094089,0.73237526,0.63661534,122.05088,2.2085397,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.82977051,0.16335674,0.081678368,0.17022951,0.83664328,0.088551134,137.82634,27.133842,13.566921,28.275419,138.96791,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,166.10176,0,0,0,166.10176,0,3,0,0,0,0,0,2.2874,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,75.473625,66.652031,4.0941801,23.862217,0,29.796022,0,0,75.473625,7.7454643,66.652031,37.299999,0.68007702,4.1699252,2.4844661,6.3039517,166.10176,170.37521,0,0,0,0,124.25941,14.708499,27.133842,144.21399,134,10,38 O(C)c1cc(O)ccc1,Phenol 3-methoxy-,DSSTox2DMolFile,2.6700001,150-19-6,19.258345,1,1,0,0,2,0,6,0,17,1,3,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.2859735,-2.2497962,-0.61261505,0.60098588,2.1944103,-2.2433412,-0.54115731,0.70796597,2.3902481,-1.9660522,-0.42610052,0.77649802,2.4890008,10.661656,1,0.11111111,6,17,0,9,1,1,0.11111111,11,0,6.6902347,5.1648631,4.309401,4.9831276,4.3256984,2.6573465,1.8213673,2.6329932,0,0,0.78730017,5,0,-0.78876716,-0.42658508,0.029672142,1.9771901,-0.88677377,-0.34328982,0.14087565,2.1723742,-0.48345584,-0.20771708,0.1608465,2.2623825,1.8098011,4.3664112,2.5460322,1.2782277,1.2781591,-1.3001194,0,3.4370153,3.4928918,-0.0035558098,9.4475145,14,1.023882,0.0021236262,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,2,1,1,0,1.591,-1.07331,3.5366302,0,1,6,1,1,1,0,0,0,0.51750422,-0.51750422,0.35004103,0.6330722,47.425484,24.267014,8.458519,35.658428,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98101491,0.12185822,0.018985091,0.018985091,0.87814176,0,129.37637,16.070677,2.503756,2.503756,115.80945,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.88013,0,0,0,131.88013,0,3,0,1,0,0,1,1.4008,36.385113,0,0,0,0,35.383869,0,70.572739,0,10.486856,3.4658799,0,36.385113,0,10.486856,0,70.572739,0,35.383869,29.459999,0.7642045,4.1699252,2.1498685,6.0047355,131.88013,147.43423,2.503756,0,0,0,115.80945,0,16.070677,124.139,88,9,40 O=C(O)Cc1ccc(O)cc1,2-(4-hydroxyphenyl)acetic acid,NIST3DMolFile,1.5,156-38-7,21.820345,1,1,0,0,3,0,6,0,19,3,6,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.2054572,-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 Clc1ccc(CCN)cc1,4-Chlorobenzeneethanamine,NIST2DMolFile,3.1400001,156-41-2,24.027929,1,1,0,0,1,0,6,0,20,1,2,10,9,29.21928,1.4609641,0,0,8,1,0,10,0,1,0,0,0,2.1695135,-2.4816723,-0.61417729,0.64985353,2.4130962,-2.6660206,-0.43790978,0.83124679,2.4243484,-2.2069623,-0.41296309,0.86068338,2.6885786,10.69207,2,0.2,6,20,0,10,3,2,0.2,14,0,7.3973413,6.4348583,4.7236147,5.3973413,4.8256984,3.6501155,2.6749206,3.5412414,0,0,0.82239777,7,0,-0.83920294,-0.38076365,0.059983108,2.1370368,-1.3632227,-0.20655684,0.22798555,2.2500157,-0.5083704,-0.16640909,0.26476449,2.4248555,2.3081934,2.1907346,1.4336171,-0.51460218,2.3918507,-2.3287392,0,3.2887518,4.3037329,0.99876791,14,4.0911789,1.0095303,3.9937317,8.1000004,4,2.6508875,7.2831273,3.5498319,2.3274405,2.5853877,1,2,1,0,1.842,-1.84556,4.4599175,0,1,6,1,1,2,0,0,0,0.24060528,-0.24060528,0.47368413,0.54453725,47.425484,4.5197463,20.299505,0,0,0,0,33.825527,29.581947,17.742489,0,0,0,0,1,0.52902716,0,0,0.47097284,0,153.3947,81.149963,0,0,72.244736,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.3947,0,0,0,153.3947,0,4,0,1,0,0,0,1.84117,32.897186,0,0,18.439579,3.185575,18.868406,3.5006065,70.572739,0,39.148643,4.4210401,0,0,0,6.6861815,32.897186,89.441139,18.439579,39.148643,26.02,0.72192812,4.321928,2.4925668,6.2827125,153.3947,176.98004,0,0,0,0,135.65221,0,17.742489,155.62799,127,10,44 OCCCN,1-Propanol 3-amino-,DougDB3DMolFile,1.308,156-87-6,13.183137,1,1,0,0,2,0,0,0,14,2,4,5,3,20.018757,1.4299111,0,0,3,0,0,9,0,1,1,0,0,2.1906097,-2.5359986,-0.45248371,0.54065007,2.4851639,-2.6874273,-0.44214791,0.45981339,2.4479094,-2.2887886,-0.35466513,0.59597456,2.7233005,9.1788626,2,0.5,0,13,0,4,4,2,0.5,13,0,4.1213202,3.1458843,2.1213202,2.1213202,2.4142137,1.7244761,1,1,0,0,0.82025021,4,0,-0.83971149,-0.31455025,0.1024997,1.9036276,-1.3632774,-0.26649413,0.036023378,1.8695887,-0.5222159,-0.19637844,0.14286895,2.1119368,3.3661051,3.1098297,1.2193204,-2.9372792,-0.25823683,0.22126493,0,0,2.0450153,0.99791372,14,4.3202844,1.015074,3.6797445,5,4,4,5,4,4,4,2,3,1,0,-0.87800002,0.71886998,2.1000254,0,1,0,1,0,2,0,0,0,0.35167235,-0.35167235,0.52220213,0.62664592,0,15.808495,20.299505,22.058474,0,0,0,0,0,17.742489,0,13.566921,0,0,0.84837341,0.34992009,0.15162656,0.15162656,0.65007991,0,75.908966,31.30941,13.566921,13.566921,58.166473,0,0.5,1,0,0,0,0,1,0,0,0,1,0,89.475883,0,0,0,89.475883,0,2,0,0,0,0,1,-0.67250001,58.282413,0,0,39.365837,0,0,0,0,18.868406,0,2.0757201,0,25.385227,0,0,32.897186,18.868406,39.365837,0,46.25,0.90438145,3,1.8464394,4.1464396,89.475883,80.510796,0,0,0,0,58.166473,0,31.30941,75.111,20,2,14 n1c2c(c3c(nccc3)cc2)ccc1,4 7-phenanthroline,Chemidplus3DMolFile,4.1399999,230-07-9,28.654345,1,1,0,0,2,0,14,0,22,0,2,14,12,29.087946,1.3221793,0,0,12,0,0,8,0,2,0,0,0,1.7648311,-2.1860795,-0.64378852,0.68853915,2.1663597,-2.0126798,-0.54835957,0.78463548,2.3636191,-1.8356284,-0.4865061,0.84995019,2.5259333,11.385656,0,0,16,24,0,16,0,0,0,8,0,9.3804693,7.5132294,6.6188021,7.9662552,6.9494896,4.5349784,3.5713673,5.1329932,0,0,0.74474859,7,0,-0.74462765,-0.4033322,0.08799284,2.2655747,-0.70737022,-0.2863023,0.16643482,2.4430358,-0.4006089,-0.20130965,0.20341204,2.6065121,4.1243343,3.4812827,3.4812827,2.5379634,2.5685167,-3.2959769,0,7.5402174,5.6004443,0.069963038,14,8.1268673,1.2898866,0.043079942,9.2421875,3.8677685,1.648283,5.8235974,2.3394856,0.9659636,0.97315878,2,0,1,0,2.3080001,-2.56196,5.6388502,1,1,16,1,3,0,0,0,0,0.48767319,-0.48767319,0.202649,0.5,99.268044,53.998116,0,0,0,0,0,0,0,0,0,11.365152,0,0,0.93096602,0.069033965,0.069033965,0.069033965,0.93096602,0,153.26616,11.365152,11.365152,11.365152,153.26616,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.63132,0,0,0,164.63132,0,4,0,3,0,0,1,2.783,0,33.57106,0,0,0,0,0,149.72202,0,0,5.7044001,0,33.57106,0,0,9.4342031,140.28783,0,0,25.780001,0.64206427,5,2.4920335,7.3316159,164.63132,231.14644,11.365152,0,0,0,153.26616,0,11.365152,180.20999,271,22,76 n1c2c3c(ccc2ccc1)cccc3,Benzo(h)quinoline,Chemidplus3DMolFile,4.3099999,230-27-3,29.981136,0,0,1,1,1,0,14,0,23,0,1,14,13,27.406883,1.1916037,0,0,13,0,0,9,0,1,0,0,0,1.7648311,-2.2142122,-0.6528632,0.70475072,2.1758833,-2.0119164,-0.542696,0.8140204,2.3930759,-1.8549827,-0.49335644,0.87244433,2.5454097,11.158863,0,0,16,25,0,16,0,0,0,9,0,9.3804693,7.6433659,7.1961522,8.6733618,6.9494896,4.6751814,4.1933756,6.0412416,0,0,0.717112,7,0,-0.74824315,-0.40318954,0.086923562,2.2982647,-0.70610124,-0.27223042,0.17408295,2.4964206,-0.40075314,-0.21152796,0.21109293,2.6455796,2.0808291,3.0566626,3.0566626,3.2761259,3.2935102,-3.6204553,0,7.5397525,5.7228365,0.04028612,14,8.3769865,1.1839454,0.024514342,9.2421875,3.8677685,1.648283,5.8850355,2.3665502,0.97790962,0.99480236,1,0,1,0,3.3280001,-3.8513,5.8044581,1,1,16,1,3,0,0,0,0,0.24383847,-0.24383847,0.40529481,1,133.09358,26.999058,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96572119,0.034278806,0.034278806,0.034278806,0.96572119,0,160.09264,5.6825762,5.6825762,5.6825762,160.09264,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.77521,0,0,0,165.77521,0,4,0,3,0,0,0.9285714,3.388,0,16.78553,0,0,0,0,0,168.22285,0,0,5.9249001,0,16.78553,0,0,9.8630304,158.35983,0,0,12.89,0.64206427,5,2.4920335,7.3316159,165.77521,237.27116,5.6825762,0,0,0,160.09264,0,5.6825762,179.222,271,22,76 n1c2c3c(nccc3)ccc2ccc1,1 7-Phenanthroline,Chemidplus3DMolFile,4.0700002,230-46-6,28.654345,1,1,0,0,2,0,14,0,22,0,2,14,12,29.087946,1.3221793,0,0,12,0,0,8,0,2,0,0,0,1.7648311,-2.1841683,-0.64561737,0.68462235,2.165436,-2.0127168,-0.54966348,0.78112006,2.3593485,-1.8349643,-0.48469922,0.84918559,2.523062,11.385656,0,0,16,24,0,16,0,0,0,8,0,9.3804693,7.5132294,6.6188021,7.9662552,6.9494896,4.5349784,3.5713673,5.1329932,0,0,0.74474859,7,0,-0.74433714,-0.40887564,0.086029589,2.2619538,-0.7121101,-0.29008362,0.16513281,2.436609,-0.40069219,-0.20987947,0.20346545,2.6017675,4.1058331,3.4648023,3.4648023,2.5576379,2.5792692,-3.3057096,0,7.539319,5.6003237,0.050005689,14,8.280447,1.2617971,0.030521484,9.2421875,3.8677685,1.648283,5.8235974,2.3394856,0.9659636,0.97315878,2,0,1,0,2.3080001,-2.56196,5.6388502,1,1,16,1,3,0,0,0,0,0.4875778,-0.4875778,0.20269138,0.50000066,99.268044,53.998116,0,0,0,0,0,0,0,0,0,11.365152,0,0,0.93096602,0.069033965,0.069033965,0.069033965,0.93096602,0,153.26616,11.365152,11.365152,11.365152,153.26616,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.63132,0,0,0,164.63132,0,4,0,3,0,0,0.85714287,2.783,0,33.57106,0,0,0,0,0,149.72202,0,0,5.7044001,0,33.57106,0,0,9.4342031,140.28783,0,0,25.780001,0.64206427,5,2.4920335,7.3316159,164.63132,231.14644,11.365152,0,0,0,153.26616,0,11.365152,180.20999,271,22,76 n1ncc2c(c1)cccc2,Phthalazine,DougDB3DMolFile,2.6600001,253-52-1,20.280758,1,1,0,0,2,0,10,0,16,0,2,10,8,22.490225,1.4056391,0,0,8,0,0,6,0,2,0,0,0,1.973451,-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,-2.1090126,0,5.2826548,3.989269,1.5951492e-006,14,12.797198,1.0000229,9.5097244e-007,6.6942148,2.9387755,1.3827161,4.1364884,1.7037853,0.76016396,0.7047689,2,0,1,0,2.132,-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 n1c2c(cnc1)cccc2,quinazoline,NIST2DMolFile,2.71,253-82-7,20.280758,1,1,0,0,2,0,10,0,16,0,2,10,7,22.490225,1.4056391,0,0,8,0,0,6,0,2,0,0,0,1.973451,-2.1438093,-0.5793891,0.61272341,2.1162386,-1.9948275,-0.50668669,0.71294749,2.2931805,-1.8088452,-0.41038436,0.79365546,2.4571502,9.1992416,0,0,11,17,0,11,0,0,0,6,0,6.8115549,5.3585286,4.4641018,5.3973413,4.9663267,3.114229,2.1160254,3.0580783,0,0,0.75199234,5,0,-0.73891157,-0.40011919,0.06220964,2.0310071,-0.7368865,-0.30420288,0.14242542,2.182229,-0.39979845,-0.18916605,0.17976405,2.353312,3.9630299,2.7405982,2.7405982,1.5368245,1.5369648,-2.1075692,0,5.266654,3.9871206,0.00033446573,14,10.475503,1.0032127,0.00019943003,6.6942148,2.9387755,1.3827161,4.1364884,1.7037853,0.76016396,0.7047689,2,0,1,0,0.963,-2.1344199,4.0316687,0,1,11,1,2,0,0,0,0,0.44637123,-0.44637123,0.44553402,0.5017153,65.44252,6.6995511,20.299505,24.790518,0,0,0,0,0,0,0,11.365152,0,0,0.91162211,0.088377886,0.088377886,0.088377886,0.91162211,0,117.23209,11.365152,11.365152,11.365152,117.23209,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.59724,0,0,0,128.59724,0,3,0,2,0,0,0.80000001,1.6298,0,33.57106,0,0,0,0,0,109.28973,0,0,3.9538,0,33.57106,0,0,4.7171016,104.57262,0,0,25.780001,0.76016748,4.4594316,2.1166077,6.3344417,128.59724,165.03093,11.365152,0,0,0,92.441574,24.790518,11.365152,130.14999,109,12,50 n1c2c(cc3c1cccc3)cccc2,Acridine,DougDB3DMolFile,4.4000001,260-94-6,29.981136,0,0,1,1,1,0,14,0,23,0,1,14,13,27.406883,1.1916037,0,0,13,0,0,9,0,1,0,0,0,1.7054343,-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 o1c2c(cc1)cccc2,Benzofuran,DSSTox2DMolFile,2.8900001,271-89-6,18.882757,1,1,0,0,0,0,9,0,15,0,0,9,6,19.093584,1.2729056,0,0,8,0,0,6,0,0,1,0,0,2.0252645,-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 [nH]1nccc1,1H-Pyrazole,DougDB3DMolFile,1.29,288-13-1,10.147172,1,1,0,0,2,0,5,0,9,2,4,5,3,13.774438,1.530493,0,0,3,0,0,4,0,2,0,0,0,2.2340245,-1.8916471,-0.63045084,0.76119667,2.0139189,-1.8696063,-0.57225925,0.8131516,2.0998502,-1.5950403,-0.50005656,0.90033561,2.3121696,5.0328279,0,0,5,9,0,5,0,0,0,4,0,3.5355339,2.6792643,1.7320508,2.1213202,2.5,1.4371475,0.66666669,1,0,0,0.80485439,2,0,-0.84695071,-0.3820326,0.16477416,1.6190422,-0.8951261,-0.31999403,0.21670389,1.6898615,-0.45173499,-0.21617675,0.26908433,1.8995979,2.0328045,3.5341926,0.6041624,0.15045896,0.15047544,-0.46730262,0,2.3988166,2.0094481,3.4224857e-005,12.669263,11.439283,1.0004383,2.2957478e-005,3.2,1.4400001,0.63999999,1.8263474,0.67399931,0.21096732,0.24619137,2,1,1,0,0.33700001,0.17907999,2.0052292,0,1,5,1,1,0,0,0,0,0.29260883,-0.29260883,0.42310277,0.5,15.808495,0,40.59901,0,0,0,0,0,0,18.842079,0,0,0,0,1,0.25039446,0,0,0.74960554,0,75.249588,18.842079,0,0,56.407505,0,0,0,0,0,0,0,1,0,0,0,1,0,75.249588,0,0,0,75.249588,0,2,0,1,0,0,1,0.40970001,0,16.663008,16.663008,0,0,0,0,52.071899,0,0,1.85877,0,16.663008,16.663008,0,0,52.071899,0,0,28.68,0.9709506,3.321928,1,4.2402239,75.249588,79.575882,0,0,0,0,56.407505,0,18.842079,68.079002,15,0,20 [nH]1cncc1,1H-Imidazole,DSSTox2DMolFile,2,288-32-4,10.147172,1,1,0,0,2,0,5,0,9,2,4,5,2,13.774438,1.530493,0,0,3,0,0,4,0,2,0,0,0,2.2340245,-1.9321773,-0.63427609,0.76293045,2.0067749,-1.8726497,-0.58695543,0.8117184,2.0732477,-1.6132972,-0.50594401,0.89273858,2.307307,6.352828,0,0,5,9,0,5,0,0,0,4,0,3.5355339,2.6792643,1.7320508,2.1213202,2.5,1.4270813,0.33333334,0.5,0,0,0.79672402,2,0,-0.84855765,-0.38161644,0.17695744,1.6183847,-0.80566907,-0.32101119,0.22449692,1.6787702,-0.44839263,-0.2220917,0.2615425,1.8974553,2.3794518,3.83021,1.0219902,-0.12942338,-0.071084917,-0.34574556,0,2.3706651,2.0056682,0.12733257,14,7.8359094,1.4641639,0.081198074,3.2,1.4400001,0.63999999,1.8263474,0.67399931,0.21096732,0.24619137,2,1,1,0,-0.523,0.0109,2.0058291,0,1,5,1,1,0,0,0,0,0.44165343,-0.44165343,0.45060733,0.5,0,0,40.59901,24.790518,0,0,0,0,0,0,0,11.365152,0,0,0.85192889,0.14807113,0.14807113,0.14807113,0.85192889,0,65.389526,11.365152,11.365152,11.365152,65.389526,0,0,0,0,0,0,0,1,0,0,0,1,0,76.754684,0,0,0,76.754684,0,2,0,1,0,0,0.80000001,0.40970001,0,16.78553,16.78553,0,0,0,0,51.214245,0,0,1.85877,0,16.78553,16.78553,0,0,51.214245,0,0,28.68,0.9709506,3.321928,1,4.2402239,76.754684,80.387939,0,0,0,0,40.59901,24.790518,11.365152,68.079002,15,0,20 n1ncccc1,pyridazine,NIST3DMolFile,1.59,289-80-5,11.907172,1,1,0,0,2,0,6,0,10,0,2,6,4,15.219281,1.5219281,0,0,4,0,0,4,0,2,0,0,0,2.1176472,-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 n1cnccc1,pyrimidine,NIST3DMolFile,1.25,289-95-2,11.907172,1,1,0,0,2,0,6,0,10,0,2,6,3,15.219281,1.5219281,0,0,4,0,0,4,0,2,0,0,0,2.1176472,-2.0161679,-0.56669366,0.67023998,1.9877079,-1.9561967,-0.4962084,0.7444756,2.0766804,-1.7228611,-0.4533385,0.79404092,2.2751858,7.0128279,0,0,6,10,0,6,0,0,0,4,0,4.2426405,3.2038283,2.309401,2.8284271,3,1.6994622,0.66666669,1,0,0,0.76891959,3,0,-0.73476231,-0.32864547,0.088340677,1.6513873,-0.74090409,-0.25670189,0.1511191,1.7228427,-0.40786037,-0.20015556,0.17661697,1.9289385,3.9598939,2.3003328,2.3003328,0.40215805,0.40220279,-0.84684122,0,3.0618284,2.3830264,0.00010502409,14,10.978665,1.0010678,6.2614949e-005,4.1666665,2.2222223,1.3333334,2.447154,1.133854,0.58609843,0.46245256,2,0,1,0,-0.47,-0.28773999,2.4177234,0,1,6,1,1,0,0,0,0,0.44483504,-0.44483504,0.44717535,0.5,15.808495,0,40.59901,24.790518,0,0,0,0,0,0,0,11.365152,0,0,0.87721735,0.12278265,0.12278265,0.12278265,0.87721735,0,81.198021,11.365152,11.365152,11.365152,81.198021,0,0,0,0,0,0,0,1,0,0,0,1,0,92.563179,0,0,0,92.563179,0,3,0,1,0,0,0.83333331,0.47659999,0,33.57106,0,0,0,0,0,68.85743,0,0,2.2032001,0,33.57106,0,0,0,68.85743,0,0,25.780001,0.91829586,3.5849626,1.5219281,4.7821221,92.563179,98.915413,11.365152,0,0,0,56.407505,24.790518,11.365152,80.089996,27,3,24 n1ccncc1,Pyrazine,NIST3DMolFile,1.1799999,290-37-9,11.907172,1,1,0,0,2,0,6,0,10,0,2,6,4,15.219281,1.5219281,0,0,4,0,0,4,0,2,0,0,0,2.1176472,-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,-0.85416585,0,3.0612385,2.382947,0.00022486805,14,10.647975,1.002116,0.00013407347,4.1666665,2.2222223,1.3333334,2.447154,1.133854,0.58609843,0.46245256,2,0,1,0,-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 C(=C)Cc1ccccc1,Benzene 2-propenyl-,DougDB3DMolFile,3.1900001,300-57-2,22.507931,1,1,0,0,0,0,6,0,19,0,0,9,9,18.962017,0.99800086,0,0,9,0,0,10,0,0,0,0,0,2.1270173,-2.3353724,-0.64935231,0.69733858,2.2780621,-2.2221682,-0.53807992,0.80591482,2.4013839,-2.0353868,-0.49986199,0.85431087,2.5850832,10.93207,2,0.22222222,6,19,1,9,2,2,0.22222222,12,0,6.5270977,5.378315,5.378315,6.5270977,4.4318519,3.0807335,3.0807335,4.4318519,0,0,0.6482805,6,0,-0.76895559,-0.38995543,0.079296537,2.0706148,-0.68517548,-0.26386139,0.16445385,2.2203379,-0.46862626,-0.21605732,0.19305076,2.3694303,0,1.8066989,1.8066989,2.8772433,2.8772433,-3.3133488,0,3.7581007,3.9147511,0,14,14,1,0,7.1111112,3.9200001,2.3801653,4.7604337,2.4723034,1.4151003,1.3076929,0,0,1,0,3.3406999,-2.8564899,4.0679455,0,1,6,1,1,2,0,0,0,0.052299675,-0.052299675,1,0.40968555,0,15.808495,0,0,0,0,0,126.46796,0,0,0,0,0,0,1,0.8888889,0,0,0.11111111,0,142.27646,126.46796,0,0,15.808495,0,0.5,1,0,0,0,0,1,0,0,0,1,0,142.27646,0,0,0,142.27646,0,3,0,1,0,0,1,2.4150701,0,0,0,0,3.185575,18.868406,0,105.85911,0,32.100792,4.0342999,0,0,0,3.185575,0,124.72751,0,32.100792,0,0.7642045,4.1699252,2.3334491,5.9761019,142.27646,166.74727,0,0,0,0,142.27646,0,0,118.179,94,8,38 Ic1c(O)c(I)cc([N+](=O)[O-])c1,Phenol 2 6-diiodo-4-nitro-,DougDB3DMolFile,4.8099999,305-85-1,26.766378,0,0,1,1,1,0,6,0,15,1,2,12,9,31.583809,2.1055872,0,0,6,0,0,3,2,1,3,0,0,2.5739267,-2.1107295,-0.7201587,0.74953097,2.2277274,-2.0132039,-0.48261714,1.0673059,2.3860416,-1.8362042,-0.26357687,1.2973672,2.581197,11.715621,1,0.083333336,6,15,1,12,1,1,0.083333336,8,0,9.3009653,9.9365501,3.1547005,3.7236147,5.5197444,5.0025253,1.6547005,2.2996597,0,0,1.794643,6,0,-0.75150633,-0.4401837,0.11313459,1.9999841,-0.80908388,-0.2456177,0.4202038,2.1849735,-0.49114826,-0.10554469,0.62815464,2.3970988,4.1805363,3.1943259,1.3264503,3.4533176,3.5980515,-4.3742232,0,4.8617654,5.8049674,-0.66346246,6.7052174,14,1.89404,0.64925051,10.083333,3.8062284,2.25,12.99255,5.0210876,3.0229945,5.4363942,4,1,1,0,3.983,-3.7962,6.0104814,1,1,6,1,1,1,0,0,0,0.78596002,-0.78596002,0.36772859,0.3286393,0,41.725212,8.458519,0,0,6.6995511,0,93.980026,0,0,13.566921,0,33.931049,0,0.7951687,0.71323395,0.17105681,0.2048313,0.28676605,0.033774491,157.73068,141.478,33.931049,40.6306,56.883282,6.6995511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,198.36128,0,0,0,198.36128,0,4,1,1,0,0,0,2.5095999,25.385227,7.0856161,3.3192859,50.935009,0,0,0,35.286369,0,121.56419,6.0195198,7.0856161,25.385227,54.254292,5.2434282,2.7567475,35.286369,0,113.56402,66.050003,0.65002245,4.5849624,2.3822954,6.878418,198.36128,216.131,0,0,0,0,150.86331,33.931049,13.566921,390.90201,188,17,58 Fc1c(F)c(F)cc(F)c1[N+](=O)[O-],1 2 3 5-Tetrafluoro-4-nitrobenzene,NIST2DMolFile,4.8699999,314-41-0,16.158792,1,1,0,0,0,0,6,0,14,0,0,13,11,27.793194,1.9852282,0,0,6,0,4,1,0,1,2,0,0,2.770123,-2.0199025,-0.69477499,0.60010457,2.2951908,-2.0491364,-0.3923355,0.90539527,2.2780745,-1.8603436,-0.4608632,0.808577,2.4364047,7.1612072,1,0.07692308,6,14,1,13,1,1,0.07692308,7,0,10.171208,5.8529181,3.0773504,3.5938582,5.9472647,2.9220345,1.5773503,2.1498299,0,0,1.1950419,6,0,-0.66892123,-0.44720811,-0.003795092,2.0314071,-0.80919617,-0.1928771,0.36737359,2.0606058,-0.49131492,-0.20236866,0.18804446,2.1947653,3.783947,1.1399359,1.1399359,3.3217478,3.3217478,-3.2429957,0,4.8105111,3.545686,0,14,14,1,0,11.076923,4.0221605,2.0833333,7.8074489,2.7428648,1.381057,1.6472906,3,0,1,0,2.4820001,-3.3550301,3.310863,1,1,6,1,1,1,0,0,0,1.3098189,-1.3098189,0.2628226,0.19710901,0,19.836529,0,9.0208454,27.062536,0,6.6995511,0,0,0,35.725906,11.908636,33.931049,0,0.4479194,0.56570077,0.31792259,0.55208063,0.43429926,0.23415802,64.583282,81.56559,45.839684,79.601768,62.619461,33.762089,0.5,1,0,0,0,0,1,0,0,0,1,0,144.18506,0,0,0,144.18506,0,3,1,1,0,0,0,2.1512001,0,7.0856161,36.484074,50.935009,0,0,0,17.643185,0,62.597202,3.29284,7.0856161,59.840454,87.419083,0,2.7567475,17.643185,0,0,45.82,0.6193822,4.7004399,2.3360221,7.1353459,144.18506,162.39012,0,0,0,0,110.25401,33.931049,0,195.071,224,21,64 Brc1cc(F)c(O)c([N+](=O)[O-])c1,2-Fluoro-4-bromo-6-nitrophenol,IndexNet2DMolFile,4.6199999,320-76-3,19.67338,1,1,0,0,1,0,6,0,15,1,2,12,9,33.583809,2.2389207,0,1,6,0,1,3,0,1,3,0,0,2.6393769,-2.0933707,-0.6714648,0.66713834,2.2555277,-2.0049875,-0.39126006,0.93783122,2.3990138,-1.8640772,-0.33799604,1.0002946,2.4836969,7.0286212,1,0.083333336,6,15,1,12,1,1,0.083333336,8,0,9.3009653,7.2075496,3.1547005,3.7236147,5.5197444,3.6380253,1.6547005,2.2996597,0,0,1.272169,5,0,-0.72628516,-0.44072235,0.091803692,2.021528,-0.80969834,-0.19125411,0.34950942,2.1797478,-0.49074903,-0.15142243,0.41227722,2.2704086,4.1258545,4.1616831,1.6472845,2.5587614,2.5706921,-2.8532093,0,4.688715,4.1889277,-0.98847443,5.0666966,14,1.0649199,2.660795,10.083333,3.8062284,2.25,9.0526857,3.3808649,1.9818184,2.5504923,4,1,1,0,2.5539999,-3.19853,4.1827264,1,1,6,1,1,1,0,0,0,0.94802445,-0.94802445,0.33293316,0.27240008,18.060703,19.836529,0,9.0208454,8.458519,0,6.6995511,43.624847,0,0,13.566921,11.908636,33.931049,0,0.63055754,0.62402612,0.27763522,0.36944243,0.37597388,0.091807224,104.10985,103.03146,45.839684,60.997753,62.076149,15.158071,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,165.1076,0,0,0,165.1076,0,3,1,1,0,0,0,2.2019999,25.385227,7.0856161,9.1210184,50.935009,0,3.0551045,0,35.286369,0,68.914383,4.24192,7.0856161,40.345341,63.11113,5.2434282,2.7567475,35.286369,0,45.954094,66.050003,0.65002245,4.5849624,2.2602959,6.8925805,165.1076,183.12976,0,0,0,0,117.60963,33.931049,13.566921,235.996,184,17,58 Clc1cc(C(=O)O)c(O)cc1,Benzoic acid 5-chloro-2-hydroxy-,NIST2DMolFile,2.5999999,321-14-2,20.239965,1,1,0,0,3,0,6,0,16,3,6,11,7,27.983988,1.7489992,0,0,7,1,0,5,0,0,3,0,0,2.5185201,-2.1593716,-0.62779582,0.69137871,2.2031653,-2.0935409,-0.55075592,0.78562027,2.3593652,-1.8537568,-0.44846299,0.84785318,2.5039253,6.8440351,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.1686196,3.7320509,4.4307213,5.1090608,3.2063184,1.9880339,2.7996597,0,0,0.9863773,5,0,-0.7578876,-0.4889214,0.15031448,1.997308,-0.85424829,-0.3315317,0.22291642,2.1532524,-0.42779672,-0.23629394,0.31684014,2.2918155,3.3309433,6.3114686,1.4472198,1.3092803,1.6118037,-1.93975,0,4.6244712,4.0672245,-0.99693954,4.8935671,14,1.0949529,2.8989806,9.090909,3.5999999,2.2145329,7.538136,2.9234171,1.7649901,2.0033741,3,2,1,0,1.902,-1.72662,4.0502205,0,1,6,1,1,1,0,0,0,0.67276859,-0.67276859,0.48496857,0.38131693,47.425484,6.7282863,8.458519,0,0,0,14.708499,0,29.581947,13.566921,13.566921,0,13.566921,0,0.80843663,0.47615883,0.091914631,0.19156335,0.52384114,0.099648714,119.32808,70.282707,13.566921,28.275419,77.320786,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,147.6035,0,0,0,147.6035,0,3,0,1,0,0,0.72727275,1.7438,25.385227,7.7454643,0,25.385227,27.047791,0,3.5006065,52.929554,0,44.392071,4.0076098,23.862217,25.385227,25.385227,11.929609,0,52.929554,7.7454643,39.148643,57.529999,0.68403846,4.4594316,2.2397416,6.6242061,147.6035,169.84068,0,0,0,0,92.194237,14.708499,40.700764,172.567,148,14,52 Fc1c2c(ccc1)cccc2,1-fluoronaphthalene,NIST2DMolFile,3.3900001,321-38-0,22.824551,1,1,0,0,0,0,10,0,18,0,0,11,11,22.187885,1.2326603,0,0,10,0,1,7,0,0,0,0,0,2.0351064,-2.193094,-0.63370663,0.67067266,2.1668611,-2.0024824,-0.50466567,0.80129522,2.3609316,-1.8547382,-0.4759967,0.8312943,2.5118084,8.8554487,0,0,11,19,0,12,1,0,0,8,0,7.6817985,5.9194164,5.5414519,6.6817985,5.3770099,3.5103495,3.3213673,4.7996597,0,0,0.75860488,5,0,-0.74540871,-0.3955279,0.07613197,2.1360497,-0.57263851,-0.24898128,0.20312969,2.3247294,-0.40322557,-0.20200211,0.19505343,2.4606969,0.39454392,2.3730183,2.3730183,3.0352812,3.0352812,-2.8750994,0,5.4292083,4.2940211,0,14,14,1,0,7.6388888,3.1640625,1.4512472,4.9993472,1.970849,0.86422002,0.89572346,0,0,1,0,3.279,-3.55774,4.3974895,0,1,11,1,2,0,0,0,0,0.20417278,-0.20417278,0.6860553,1,115.07654,0,9.0208454,0,0,0,0,0,0,0,0,11.908636,0,0,0.91244036,0.087559618,0.087559618,0.087559618,0.91244036,0,124.09739,11.908636,11.908636,11.908636,124.09739,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,136.00603,0,0,0,136.00603,0,3,0,2,0,0,0,2.9789,0,0,9.1210184,0,0,0,0,128.64822,0,14.960114,4.3906002,0,14.960114,9.1210184,0,5.1459289,123.50229,0,0,0,0.71860999,4.5849624,2.1648667,6.6281958,136.00603,183.37346,0,0,0,0,136.00603,0,0,146.164,140,15,56 Fc1ccc(-c2ccccc2)cc1,1-fluoro-4-phenylbenzene,NIST2DMolFile,3.53,324-74-3,27.678137,0,0,1,1,0,0,12,0,22,0,0,13,13,26.55862,1.2072101,0,0,12,0,1,9,0,0,0,0,0,1.8146442,-2.2373419,-0.64111221,0.69811022,2.1934183,-2.0365634,-0.53807992,0.80591482,2.3986068,-1.8959506,-0.49986199,0.85431087,2.5396371,11.041863,1,0.071428575,12,23,0,14,1,1,0.071428575,11,0,9.0960121,7.0741167,6.6961522,8.0960121,6.3601732,4.1710329,3.9820509,5.7828231,0,0,0.7400589,8,0,-0.75372046,-0.38882184,0.079730876,2.1863325,-0.590168,-0.26386139,0.16445385,2.3745172,-0.40691143,-0.21605732,0.19305076,2.5041955,0.39812204,2.9591274,2.9591274,3.6035032,3.6035032,-3.6831632,0,6.4616947,5.1715941,0,14,14,1,0,9.5510206,4.4814816,2.4793389,6.2578368,2.8197861,1.5066458,1.3573662,0,0,1,0,4.0190001,-4.1062398,5.2681541,0,1,12,1,2,1,0,0,0,0.20417184,-0.20417184,0.68640119,1,146.69353,0,9.0208454,0,0,0,0,47.425484,0,0,0,11.908636,0,0,0.92895585,0.071044154,0.071044154,0.071044154,0.92895585,0,155.71437,11.908636,11.908636,11.908636,155.71437,0,0.5,1,0,0,0,0,1,0,0,0,1,0,167.62302,0,0,0,167.62302,0,4,0,2,0,0,1,3.4927001,0,0,9.1210184,0,0,0,0,165.15981,0,14.960114,5.1835999,0,14.960114,9.1210184,0,6.37115,158.78867,0,0,0,0.64772749,4.8073549,2.705795,7.0702243,167.62302,220.42841,0,0,0,0,167.62302,0,0,172.202,252,16,64 Fc1c([N+](=O)[O-])cc([N+](=O)[O-])c(F)c1,Benzene 1 5-difluoro-2 4-dinitro-,DougDB3DMolFile,5.0799999,327-92-4,18.415586,1,1,0,0,0,0,6,0,16,0,0,14,10,34.490227,2.1556392,0,0,6,0,2,2,0,2,4,0,0,2.6860769,-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=[N+]([O-])c1c(O)cc([N+](=O)[O-])cc1,Phenol 2 5-dinitro-,DSSTox2DMolFile,4.04,329-71-5,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.4993904,-2.1008067,-0.60262841,0.68951607,2.2924986,-2.0335569,-0.50491005,0.71935654,2.42063,-1.8980769,-0.42076254,0.86098272,2.4880216,6.8848281,2,0.15384616,6,17,2,13,0,2,0.15384616,9,0,10.008072,6.2066846,3.2320509,3.8533711,6.0197444,3.1391511,1.7380339,2.4663265,0,0,1.0472451,7,0,-0.73405659,-0.42532232,0.13013005,2.1077738,-0.81055766,-0.24951965,0.13737048,2.2252004,-0.49520949,-0.19821088,0.28913888,2.3135629,6.3791566,5.2811308,2.8753781,1.7174436,1.5448699,-2.2521045,0,5.6354713,4.1981859,-0.95912695,5.6295609,14,1.1861454,1.9061079,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,7,1,1,0,1.503,-2.60339,3.8763177,1,1,6,1,1,2,0,0,0,1.2163415,-1.2163415,0.25756291,0.21235558,0,39.673058,15.808495,0,8.458519,6.6995511,6.6995511,0,0,0,13.566921,0,67.862099,0,0.43490118,0.51287991,0.42742878,0.56509882,0.48712009,0.13767003,69.04847,81.429016,67.862099,89.719719,77.339172,21.857622,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,158.76819,0,0,0,158.76819,0,4,0,1,0,0,0,1.2086,25.385227,14.171232,0,101.87002,0,0,0,52.929554,0,10.756924,4.1415601,14.171232,25.385227,101.87002,5.2434282,5.513495,52.929554,0,0,111.87,0.6193822,4.7004399,2.6036398,7.0908866,158.76819,171.95114,0,0,0,0,77.339172,67.862099,13.566921,184.10699,246,18,62 O=C(O)CCCCCCCCC,Decanoic acid,DSSTox2DMolFile,3.506,334-48-5,32.53986,0,0,1,2,2,0,0,0,32,2,4,12,9,38.342155,1.1981924,0,0,10,0,0,20,0,0,2,0,0,2.8215833,-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 Clc1c(F)ccc([N+](=O)[O-])c1,Benzene 2-chloro-1-fluoro-4-nitro-,NIST2DMolFile,3.8,350-30-1,18.001379,1,1,0,0,0,0,6,0,14,0,0,11,9,31.038307,2.2170219,0,0,6,1,1,3,0,1,2,0,0,2.4406667,-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 Fc1ccc([N+](=O)[O-])cc1,Benzene 1-fluoro-4-nitro-,DSSTox2DMolFile,3.0999999,350-46-9,16.488173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,0,1,4,0,1,2,0,0,2.3101141,-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 S(CC)CC,Ethane 1 1'-thiobis-,DSSTox2DMolFile,2.02,352-93-2,16.607929,1,1,0,0,0,0,0,0,15,0,0,5,5,17.384077,1.1589385,0,0,4,0,0,10,0,0,0,0,1,2.1906097,-2.4807892,-0.004749672,0.037357621,2.4207103,-2.3958545,0.123,0.20673017,2.5423746,-2.1781876,0.1057,0.21231434,2.7573645,13.21207,2,0.5,0,14,0,4,4,2,0.5,14,0,4.1213202,4.6389585,3.4142137,3.4142137,2.4142137,3.1462643,1.4142135,1.4142135,0,0,0.76669705,4,0,-0.77537102,-0.18073383,-0.12264238,1.8797467,-0.76904017,-0.037,0.033276372,2.024173,-0.50810987,-0.054299999,0.041917384,2.1806636,1.4018443,0.65492815,0.65492815,1.3098283,1.3098283,-1.2170824,0,0,2.6385968,0,14,14,1,0,5,4,4,6.9609375,6.125,7.0312495,8.5271482,0,0,1,0,1.87,-1.23684,2.7892184,0,1,0,1,0,2,0,0,0,0.14025131,-0.14025131,0.41057575,1,58.816898,35.569111,0,0,0,0,0,0,0,19.760618,0,0,0,0,1,0.17311609,0,0,0.82688391,0,114.14663,19.760618,0,0,94.386009,0,0.5,1,0,0,0,0,1,0,0,0,1,0,114.14663,0,0,0,114.14663,0,2,0,0,0,0,0,1.7594,0,0,0,34.467129,0,0,0,0,0,98.871574,2.8673999,0,0,0,0,0,0,34.467129,98.871574,0,0.90438145,3,1.8464394,4.1464396,114.14663,104.48716,0,0,0,0,114.14663,0,0,90.190002,20,2,14 Fc1c([N+](=O)[O-])cc(F)cc1,Benzene 1 4-difluoro-2-nitro-,NIST2DMolFile,3.3299999,364-74-9,16.37838,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,0,2,3,0,1,2,0,0,2.5185201,-2.0668206,-0.65496016,0.62949979,2.2438474,-2.0270395,-0.44166905,0.84644204,2.2976124,-1.8585765,-0.461395,0.8084107,2.4384968,6.9416208,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,5.2516899,3.2320509,3.8533711,5.1090608,2.7047534,1.7380339,2.4663265,0,0,1.0390341,5,0,-0.68071312,-0.43556821,0.042089209,1.9885374,-0.80913562,-0.22447604,0.2861183,2.0682359,-0.49122322,-0.20273595,0.18789932,2.1965709,3.4566524,2.6597829,2.6597829,2.3173075,2.3173075,-2.4168453,0,4.5307736,3.4277959,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.194562,2.346524,1.3864958,1.3214262,3,0,1,0,2.1819999,-2.76507,3.3516049,1,1,6,1,1,1,0,0,0,0.91811889,-0.91811889,0.34549475,0.28126767,31.616989,4.0280342,24.82934,0,9.0208454,0,6.6995511,0,0,0,11.908636,11.908636,33.931049,0,0.54040116,0.43114075,0.34223256,0.45959881,0.56885928,0.11736625,72.382996,57.748318,45.839684,61.560081,76.194763,15.720397,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,133.94308,0,0,0,133.94308,0,3,1,1,0,0,0,1.873,0,7.0856161,18.242037,50.935009,0,0,0,52.929554,0,32.676975,3.30124,7.0856161,29.920227,69.17704,0,2.7567475,52.929554,0,0,45.82,0.68403846,4.4594316,2.2397416,6.6242061,133.94308,150.20392,0,0,0,0,100.01203,33.931049,0,159.09099,148,14,52 Fc1c(O)ccc(F)c1,2 4-difluorophenol,Chemidplus3DMolFile,3.5999999,367-27-1,15.143172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,0,2,4,0,0,1,0,0,2.4091668,-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,-1.5175974,0,3.5159235,2.9493337,-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 Fc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1,Benzenamine 5-fluoro-2 4-dinitro-,NIST2DMolFile,4.6900001,367-81-7,20.292171,1,1,0,0,0,0,6,0,18,1,1,14,9,38.793987,2.1552215,0,0,6,0,1,4,0,3,4,0,0,2.6860769,-2.1502545,-0.46974298,0.54784524,2.3267109,-2.3279562,-0.28272617,0.70381492,2.392252,-1.9174806,-0.26557598,0.7511121,2.5242836,7.4278278,2,0.14285715,6,18,2,14,1,2,0.14285715,10,0,10.878315,6.6374354,3.1547005,3.7236147,6.430428,3.3098683,1.6547005,2.2996597,0,0,1.0899462,6,0,-0.79099923,-0.43993554,0.054636043,2.1587417,-1.3342494,-0.18539065,0.2415597,2.233037,-0.49510932,-0.14989734,0.24945261,2.3620999,6.7229719,6.1790986,2.0843713,1.4849044,1.4849044,-2.3990736,0,5.8548236,4.4196372,0,14,14,1,0,12.071428,4.6799998,2.75,8.0363541,3.0065207,1.7186939,1.7258189,7,2,1,0,1.327,-2.9812,4.0715876,1,1,6,1,1,2,0,0,0,1.3245695,-1.3245695,0.24247956,0.19498244,0,23.864563,6.6995511,15.808495,9.0208454,0,13.399102,0,17.742489,0,11.908636,0,67.862099,0,0.45713225,0.58634895,0.40805617,0.54286778,0.41365102,0.1348116,76.023735,97.513222,67.862099,90.282043,68.792557,22.419949,0.5,1,0,0,0,0,1,0,0,0,1,0,166.30577,0,0,0,166.30577,0,3,1,1,0,0,0,1.2243,32.897186,14.171232,9.1210184,101.87002,0,0,0,35.286369,0,23.230356,4.4121199,14.171232,14.960114,110.99104,0,8.2702427,68.183556,0,0,117.66,0.59167278,4.8073549,2.5049582,7.3390279,166.30577,180.81718,0,0,0,17.742489,80.701195,67.862099,17.742489,201.11299,287,21,68 Fc1ccc(N)cc1,Aniline p-fluoro- (8CI),DSSTox2DMolFile,3.5899999,371-40-4,16.217758,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,0,1,6,0,1,0,0,0,2.2646422,-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 Fc1ccc(O)cc1,Phenol 4-fluoro-,NIST2DMolFile,3.02,371-41-5,15.252965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,0,1,5,0,0,1,0,0,2.2646422,-2.1367924,-0.63651949,0.70887655,2.1283731,-1.9761397,-0.53807992,0.80591482,2.317203,-1.8391169,-0.49986199,0.85431087,2.4242659,6.669035,0,0,6,13,0,8,1,0,0,7,0,5.9831276,4.1345792,3.309401,3.9831276,3.7876937,2.2339563,1.8213673,2.6329932,0,0,0.86106098,5,0,-0.76442999,-0.4051609,0.085971974,1.8676929,-0.76175612,-0.26386139,0.16445385,2.0433152,-0.42919356,-0.21605732,0.19305076,2.1453929,1.2620548,3.7576075,1.914885,1.3978555,1.3973846,-1.321822,0,3.3842003,2.8914824,-0.0048972946,9.3079119,14,1.0314177,0.0029267666,6.125,2.52,1.8,4.2474833,1.6411983,1.1084435,0.87137032,1,1,1,0,1.751,-1.31791,2.9494994,0,1,6,1,1,0,0,0,0,0.39412263,-0.39412263,0.3559185,0.51803702,63.233978,0,17.479364,0,0,0,0,0,0,0,13.566921,11.908636,0,0,0.88785422,0.23990791,0.11214577,0.11214577,0.76009208,0,94.280266,25.475557,11.908636,11.908636,80.713341,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,106.1889,0,0,0,106.1889,0,3,0,1,0,0,1,1.5312999,25.385227,0,9.1210184,0,0,0,0,70.572739,0,20.203541,2.8064799,0,40.345341,9.1210184,5.2434282,0,70.572739,0,0,20.23,0.8112781,4,1.9905418,5.649457,106.1889,124.33846,0,0,0,0,92.621979,0,13.566921,112.103,62,7,36 Fc1ncccc1,Pyridine 2-fluoro-,NIST2DMolFile,1.8,372-48-5,13.124172,1,1,0,0,1,0,6,0,11,0,1,7,6,18.444107,1.6767371,0,0,5,0,1,4,0,1,0,0,0,2.2149367,-2.062386,-0.61758363,0.66277981,2.0611305,-1.9707205,-0.48681274,0.79728281,2.1707735,-1.7757002,-0.46542048,0.80951846,2.344523,6.8958278,0,0,6,11,0,7,1,0,0,5,0,5.112884,3.6345792,2.809401,3.4057775,3.3938468,1.959463,1.2886752,1.9082483,0,0,0.83737332,4,0,-0.72256464,-0.39590827,0.07024195,1.7502359,-0.75535929,-0.25238374,0.21079481,1.853917,-0.40879887,-0.20412648,0.18150188,2.0201926,2.2789769,2.1285048,2.1285048,1.2880441,1.2880441,-1.3773434,0,3.2124894,2.5658751,0,14,14,1,0,5.1428571,2.34375,1.5,3.2762594,1.3590398,0.77951849,0.63608104,1,0,1,0,1.232,-0.73298001,2.6423972,0,1,6,1,1,0,0,0,0,0.39966184,-0.39966184,0.55629534,0.54159731,47.425484,0,20.299505,0,13.511857,0,0,0,0,0,11.908636,5.6825762,0,0,0.80577952,0.17799816,0.057499621,0.19422048,0.82200187,0.13672085,79.633629,17.591211,5.6825762,19.194433,81.236847,13.511857,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,98.828056,0,0,0,98.828056,0,3,0,1,0,0,0.71428573,1.2207,0,16.78553,8.6921911,0,0,0,0,70.143913,0,14.960114,2.4195001,0,31.745644,8.6921911,0,0,70.143913,0,0,12.89,0.86312056,3.8073549,1.7608353,5.2548308,98.828056,111.13322,5.6825762,0,0,0,93.145485,0,5.6825762,97.091995,42,5,30 Clc1c(O)c(Cl)cc(F)c1,2 6-dichloro-4-fluorophenol,Chemidplus3DMolFile,3.8,392-71-2,18.279379,1,1,0,0,1,0,6,0,13,1,2,10,9,25.841053,1.9877734,0,0,6,2,1,3,0,0,1,0,0,2.5427721,-2.1071701,-0.66892171,0.68049669,2.1587601,-1.9343823,-0.33550924,1.007872,2.3910234,-1.8085546,-0.36126736,1.0203836,2.4625967,5.3226209,0,0,6,13,0,10,1,0,0,7,0,7.7236147,6.2476654,3.1547005,3.7236147,4.6090608,3.2011831,1.6547005,2.2996597,0,0,1.097544,5,0,-0.74746847,-0.40114105,0.043350689,1.8909409,-0.76172537,-0.1747508,0.40403664,2.1258271,-0.42541853,-0.16588311,0.40666747,2.1942444,1.7465749,2.9338527,1.0237526,2.839251,2.8941545,-2.7689729,0,3.7946,3.7558384,-0.26291785,7.4476957,14,1.779063,0.18186359,8.1000004,2.9387755,1.75,8.2918701,3.0168631,1.8006265,2.5015435,1,1,1,0,3.0050001,-2.78649,3.862431,0,1,6,1,1,0,0,0,0,0.5522632,-0.5522632,0.27513275,0.36959526,31.616989,9.0394926,9.0208454,8.458519,0,0,0,0,59.163895,0,13.566921,11.908636,0,0,0.91659176,0.59281582,0.083408237,0.083408237,0.40718421,0,130.86667,84.63945,11.908636,11.908636,58.135845,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,142.7753,0,0,0,142.7753,0,3,0,1,0,0,0,2.8381,25.385227,0,9.1210184,0,0,0,7.0012131,35.286369,0,98.500832,3.80848,0,40.345341,9.1210184,12.244641,0,35.286369,0,78.297287,20.23,0.72192812,4.321928,2.0634208,6.3502398,142.7753,162.15204,0,0,0,0,129.20837,0,13.566921,180.993,110,13,48 FC(F)(F)c1c(N)ccc(F)c1,alpha alpha alpha 4-Tetrafluoro-o-toluidine,DSSTox2DMolFile,2.98,393-39-5,18.981964,1,1,0,0,0,0,6,0,17,1,1,12,11,30.225744,1.7779849,0,0,7,0,4,5,0,1,0,0,0,2.6422811,-2.2389321,-0.50077826,0.49843264,2.3727801,-2.3397734,-0.29238436,0.70627648,2.4779119,-1.9953933,-0.31393266,0.67764884,2.5697448,9.6180353,0,0,6,17,0,12,2,1,0.083333336,11,0,9.3533716,5.821259,3.7320509,4.3533711,5.4097023,3.0326378,1.9880339,2.7550015,0,0,1.0619688,5,0,-0.80807745,-0.3831571,-0.0060779378,2.0920424,-1.3344035,-0.17618674,0.26254687,2.2316628,-0.46392804,-0.16325861,0.14535402,2.3392389,2.1982832,4.8096132,1.6392806,1.9900035,1.9900035,-2.0440161,0,3.4373634,3.6253347,0,14,14,1,0,10.083333,3.3950617,2.4930749,7.2344708,2.3536828,1.681981,1.4189708,1,2,1,0,2.35676,-2.4572899,3.5479641,0,1,6,1,1,0,0,0,0,0.80208391,-0.80208391,0.52316421,0.25455928,47.425484,8.9080906,9.0208454,0,0,0,9.0455017,0,0,17.742489,35.725906,11.908636,0,0,0.85008878,0.46772397,0.085197419,0.14991125,0.53227603,0.064713828,118.82281,65.377029,11.908636,20.954138,74.399925,9.0455017,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,139.77695,0,0,0,139.77695,0,3,0,1,0,0,0,2.7381999,32.897186,0,9.1210184,0,3.185575,0,7.7595162,52.929554,0,62.597202,3.5931399,0,59.840454,16.880533,3.185575,2.7567475,85.826744,0,0,26.02,0.65002245,4.5849624,2.2590094,6.8908601,139.77695,163.91818,0,0,0,17.742489,122.03446,0,17.742489,179.116,183,16,60 Fc1cc([N+](=O)[O-])c(O)cc1,4-fluoro-2-nitrophenol,Chemidplus3DMolFile,4.3800001,394-33-2,17.290173,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,0,1,4,0,1,3,0,0,2.5185201,-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 FC(F)(F)c1ccc(O)cc1,alpha alpha alpha-Trifluoro-p-cresol,NIST2DMolFile,3.6199999,402-45-9,18.126965,1,1,0,0,1,0,6,0,16,1,2,11,10,27.983988,1.7489992,0,0,7,0,3,5,0,0,1,0,0,2.4274511,-2.2032659,-0.64157295,0.70423949,2.3500352,-2.0512516,-0.53807992,0.80591482,2.4736936,-1.9796091,-0.49986199,0.85431087,2.5327258,9.0750351,0,0,6,16,0,11,2,1,0.090909094,10,0,8.4831276,5.3905082,3.809401,4.4831276,4.9990187,2.8619206,2.0713673,2.9216683,0,0,1.0130141,6,0,-0.76511115,-0.37996155,0.083192855,2.0351293,-0.76170987,-0.26386139,0.26019999,2.2116833,-0.46470466,-0.21605732,0.19305076,2.2822068,1.7571611,3.9309254,2.0550747,2.0998063,2.0987031,-1.937755,0,3.2532256,3.4086118,-0.0077903843,9.1050444,14,1.046636,0.0046625375,9.090909,3.1640625,2.5,6.788548,2.285553,1.7525831,1.4105078,1,1,1,0,2.5327599,-2.0794799,3.4179769,0,1,6,1,1,0,0,0,0,0.68752795,-0.68752795,0.60881835,0.27628639,63.233978,2.2085397,8.458519,0,0,0,9.0455017,0,0,0,49.292828,0,0,0,0.93159753,0.37275457,0,0.068402492,0.62724543,0.068402492,123.19386,49.292828,0,9.0455017,82.946541,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,132.23936,0,0,0,132.23936,0,3,0,1,0,0,1,2.7225001,25.385227,0,0,0,3.185575,0,7.7595162,70.572739,0,50.123768,3.3225801,0,70.265564,7.7595162,8.4290028,0,70.572739,0,0,20.23,0.68403846,4.4594316,2.3829169,6.5980496,132.23936,155.05214,0,0,0,0,118.67245,0,13.566921,162.11,152,13,54 Fc1cc([N+](=O)[O-])ccc1,Benzene 1-fluoro-3-nitro- (8CI)(9CI),NIST2DMolFile,3.2,402-67-5,16.488173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,0,1,4,0,1,2,0,0,2.3725212,-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 Fc1c(O)ccc([N+](=O)[O-])c1,2-fluoro-4-nitrophenol,Chemidplus3DMolFile,4.0700002,403-19-0,17.290173,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,0,1,4,0,1,3,0,0,2.4406667,-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,-0.23428912,0.25057864,2.2321663,4.0004048,4.72649,2.4947209,1.6086197,1.5263342,-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=C(C(=O)C)C,2 3-Butanedione,DSSTox2DMolFile,2.77,431-03-8,12.644758,1,1,0,0,2,0,0,0,12,0,2,6,2,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,3.1623106,-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 FC(F)(F)C(=O)c1ccccc1,2 2 2-trifluoro-1-phenylethanone,NIST2DMolFile,2.99,434-45-7,19.886965,1,1,0,0,1,0,6,0,17,0,1,12,10,29.122341,1.7130789,0,0,8,0,3,5,0,0,1,0,0,2.4790738,-2.180469,-0.60138339,0.65144163,2.4016142,-2.2496216,-0.492906,0.75223225,2.3091207,-1.9451823,-0.4577294,0.79943812,2.5575621,10.033035,1,0.083333336,6,17,1,12,2,2,0.16666667,10,0,9.1902342,5.9288931,4.3867512,5.1902347,5.5158553,3.1817544,2.4106836,3.4385049,0,0,0.9740833,6,0,-0.74753994,-0.37327152,0.072535649,2.0583272,-0.85576987,-0.24913859,0.25711805,2.1335173,-0.45328504,-0.2041849,0.18075505,2.3134365,2.1925094,2.1270442,2.1270442,3.0290558,3.0290558,-2.7932277,0,3.9676752,3.7890966,0,14,14,1,0,10.083333,3.8062284,2.7777777,7.0829973,2.5774603,1.8271217,1.5213454,1,0,1,0,2.3957601,-2.7727799,3.8412051,0,1,6,1,1,1,0,0,0,0.77164102,-0.77164102,0.59023297,0.36608511,81.251015,0,0,0,0,8.458519,9.0455017,0,0,0,35.725906,0,13.566921,0,0.79012907,0.33295196,0.091638751,0.20987093,0.66704804,0.11823218,116.97692,49.292828,13.566921,31.070942,98.755035,17.504021,0.5,1,0,0,0,0,1,0,0,0,1,0,148.04787,0,0,0,148.04787,0,3,1,1,0,0,0.5,2.4316001,0,13.447127,0,0,27.047791,0,0,88.215919,0,44.880341,3.68275,23.862217,44.880341,7.7595162,3.185575,0,88.215919,5.6876111,0,17.07,0.65002245,4.5849624,2.4395697,6.8684688,148.04787,173.57961,13.566921,0,0,0,126.02242,8.458519,13.566921,174.121,193,15,58 Fc1c(F)c(F)c(CO)c(F)c1F,Benzenemethanol 2 3 4 5 6-pentafluoro- (9CI),NIST2DMolFile,2.8,440-60-8,17.907379,1,1,0,0,1,0,6,0,16,1,2,13,12,27.983988,1.7489992,0,0,7,0,5,3,0,0,1,0,0,2.8247223,-2.2390656,-0.76671594,0.60608149,2.3367763,-2.1944599,-0.40109408,0.88186276,2.3747272,-2.0208921,-0.49864382,0.85426205,2.5374777,9.2946215,1,0.07692308,6,16,0,13,2,1,0.07692308,10,0,10.171208,6.0441427,3.7071068,4.1712084,6.0021062,3.1146924,1.8535534,2.4082482,0,0,1.1663953,6,0,-0.78407621,-0.4806987,-0.057527266,2.0795627,-0.77990913,-0.18879081,0.3963412,2.1217437,-0.49494025,-0.21525428,0.19393083,2.2719805,2.6563466,2.823369,1.353922,2.8446496,2.8446496,-2.6484773,0,3.7366202,3.5538471,0,14,14,1,0,11.076923,4.0221605,1.7751479,8.4239702,2.9818621,1.2876923,1.9322399,1,1,1,0,2.1370001,-2.6308,3.4447112,0,1,6,1,1,1,0,0,0,1.2167363,-1.2167363,0.17522837,0.17671168,0,2.2085397,0,45.104225,22.058474,0,0,0,0,0,35.725906,37.384193,0,0,0.58280385,0.51312053,0.26237956,0.41719615,0.48687947,0.15481658,83.038673,73.1101,37.384193,59.442665,69.371239,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,142.48134,0,0,0,142.48134,0,4,0,1,0,0,1,2.1408,25.385227,0,45.605091,0,3.185575,0,0,0,0,95.726822,3.23598,0,100.18579,45.605091,3.185575,0,20.926258,0,0,20.23,0.6193822,4.7004399,2.2806838,7.1425867,142.48134,167.23833,0,0,0,0,128.91441,0,13.566921,198.09,220,23,64 Fc1cc(O)c([N+](=O)[O-])cc1,5-Fluoro-2-nitrophenol,NIST2DMolFile,4.1199999,446-36-6,17.290173,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,0,1,4,0,1,3,0,0,2.4838595,-2.1044116,-0.67962599,0.65959722,2.2421987,-2.0160708,-0.50464088,0.81245011,2.3778241,-1.8746806,-0.49058518,0.83715653,2.4606619,6.8318281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,5.3209391,3.2320509,3.8533711,5.1090608,2.739378,1.7380339,2.4663265,0,0,1.0124124,6,0,-0.73578751,-0.44062614,0.088983074,2.0118496,-0.80974865,-0.23985247,0.21152152,2.1420596,-0.49081254,-0.2113504,0.23720582,2.2363594,3.9306324,4.6693802,2.3254044,1.7240087,1.5739604,-1.8919734,0,4.5907431,3.5757802,-0.91289252,5.9796362,14,1.3441933,1.455007,9.090909,3.5999999,2.2145329,6.3158407,2.3982153,1.4201926,1.3769768,4,1,1,0,1.721,-2.10814,3.4637687,1,1,6,1,1,1,0,0,0,0.90398413,-0.90398413,0.34626353,0.28567192,15.808495,35.645023,9.0208454,0,8.458519,0,6.6995511,0,0,0,13.566921,11.908636,33.931049,0,0.54829538,0.43992171,0.33945504,0.45170459,0.56007826,0.11224955,74.041283,59.406605,45.839684,60.997753,75.632431,15.158071,0.5,1,0,0,0,0,1,0,0,0,1,0,135.03903,0,0,0,135.03903,0,3,1,1,0,0,1,1.4395,25.385227,7.0856161,9.1210184,50.935009,0,0,0,52.929554,0,22.960289,3.47192,7.0856161,40.345341,60.056026,5.2434282,2.7567475,52.929554,0,0,66.050003,0.68403846,4.4594316,2.3280098,6.6127062,135.03903,151.19135,0,0,0,0,87.541069,33.931049,13.566921,157.09999,150,14,52 Fc1c(CO)cccc1,(2-fluorophenyl)methanol,Chemidplus3DMolFile,2.3299999,446-51-5,18.346552,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,0,1,7,0,0,1,0,0,2.3545578,-2.2797341,-0.68366098,0.67635101,2.2769673,-2.175216,-0.50957137,0.68990237,2.3944962,-2.0196669,-0.49955943,0.85429859,2.5397582,8.8554487,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,4.8416858,4.0165076,4.6902347,4.342535,2.6861136,2.1809037,3.0580783,0,0,0.83346665,5,0,-0.78652108,-0.42746615,0.063932464,2.0075474,-0.77980334,-0.2536163,0.14051856,2.1351459,-0.49489412,-0.2158614,0.19327514,2.2751093,1.6672248,3.7640882,2.4706762,1.5410821,1.5410821,-1.4534872,0,3.2037942,3.321645,0,14,14,1,0,7.1111112,3.2396693,1.704142,5.1669765,2.2466028,1.1287431,1.2897938,1,1,1,0,1.535,-1.4508801,3.4398096,0,1,6,1,1,1,0,0,0,0.41961616,-0.41961616,0.50240618,0.51259494,49.634022,0,9.0208454,0,22.058474,0,0,15.808495,0,0,0,25.475557,0,0,0.61036849,0.33840108,0.20882049,0.38963154,0.66159892,0.18081103,74.463364,41.28405,25.475557,47.534031,80.713341,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.99739,0,0,0,121.99739,0,3,0,1,0,0,0.11111111,1.5844001,25.385227,0,9.1210184,0,3.185575,0,0,70.572739,0,35.886372,3.25278,0,40.345341,9.1210184,3.185575,0,91.498993,0,0,20.23,0.7642045,4.1699252,2.0751474,6.0174446,121.99739,142.86594,0,0,0,0,108.43047,0,13.566921,126.13,86,10,40 Fc1c(C=O)cccc1,Benzaldehyde o-fluoro- (8CI),DSSTox2DMolFile,3.079,446-52-6,17.012964,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,0,1,5,0,0,1,0,0,2.363049,-2.1333609,-0.62758517,0.64479774,2.164525,-2.0597699,-0.47672623,0.79608893,2.2561481,-1.8349125,-0.46257272,0.80659747,2.4615777,7.6270351,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,4.6729641,3.8867514,4.6902347,4.342535,2.54071,2.1160254,3.0580783,0,0,0.83346665,5,0,-0.73472881,-0.4039906,0.059086096,1.9269854,-0.77393699,-0.24316502,0.20854881,2.0301366,-0.40260029,-0.20409967,0.18144053,2.2105238,1.9676827,2.9681835,2.9681835,1.9643729,1.9643729,-1.9188759,0,4.1185389,3.2746377,0,14,14,1,0,7.1111112,3.2396693,1.704142,4.5687742,1.9479724,0.95938879,0.98887181,1,0,1,0,1.984,-1.6859699,3.3814583,0,1,6,1,1,1,0,0,0,0.48713201,-0.48713201,0.48527962,0.58108872,63.233978,2.2085397,9.0208454,0,22.058474,0,0,0,0,0,0,11.908636,13.566921,0,0.61036849,0.20882049,0.20882049,0.38963154,0.79117948,0.18081103,74.463364,25.475557,25.475557,47.534031,96.521835,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.99739,0,0,0,121.99739,0,3,1,1,0,0,0.77777779,1.6382,0,0,29.266239,0,27.047791,0,0,70.572739,0,14.960114,3.17875,23.862217,14.960114,9.1210184,3.185575,0,70.572739,0,20.14522,17.07,0.7642045,4.1699252,2.0751474,6.0174446,121.99739,142.86594,13.566921,0,0,0,86.372002,22.058474,13.566921,124.114,86,10,40 Fc1ccc(C(=O)OCC)cc1,ethyl 4-fluorobenzoate,NIST2DMolFile,3.01,451-46-7,24.002136,1,1,0,0,1,0,6,0,21,0,1,12,9,33.180016,1.5800008,0,0,9,0,1,9,0,0,2,0,0,2.2673137,-2.3707385,-0.60194856,0.58470261,2.3639402,-2.3867848,-0.41216716,0.76709682,2.3715286,-2.1444366,-0.42372149,0.75682878,2.5968282,13.915863,2,0.16666667,6,21,1,12,2,3,0.25,14,0,8.9746914,6.710969,5.5165076,6.2675848,5.736382,3.6643796,2.7784741,3.6734333,0,0,0.83478379,8,0,-0.76121449,-0.39374858,0.02874198,2.0910389,-0.83161473,-0.22173607,0.18891014,2.156707,-0.51357514,-0.19182849,0.1696151,2.3519554,2.8048236,4.3698521,4.3698521,2.1813791,2.1813791,-2.2985792,0,4.3611131,4.3960767,0,14,14,1,0,10.083333,4.8888888,3.1141868,7.3345222,3.4413512,2.1358585,2.1033888,2,0,1,0,2.3410001,-2.3887999,4.4826274,0,1,6,1,1,2,0,0,0,0.76137745,-0.76137745,0.3884277,0.39145342,92.642426,2.2085397,9.0208454,22.058474,0,14.708499,0,0,0,0,0,11.908636,16.070677,0,0.74683732,0.16593303,0.16593303,0.25316268,0.83406699,0.087229662,125.93029,27.979313,27.979313,42.687813,140.63879,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,168.6181,0,0,0,168.6181,0,4,0,1,0,0,0.83333331,2.0023999,0,7.7454643,20.120907,20.926258,27.047791,0,0,70.572739,0,48.286129,4.2356501,34.862103,14.960114,9.1210184,3.185575,0,70.572739,28.671722,33.326015,26.299999,0.65002245,4.5849624,2.6897535,6.831584,168.6181,190.58228,13.566921,0,0,0,137.83893,17.212255,13.566921,168.16699,211,14,54 Oc1c(O)ccc(C)c1,1 2-Benzenediol 4-methyl- (9CI),DSSTox2DMolFile,3.3699999,452-86-8,19.258345,1,1,0,0,2,0,6,0,17,2,4,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.4091668,-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,-0.20491129,0.22911572,2.3139117,1.7227948,5.1359053,1.3125499,1.3518753,1.3490074,-1.2806362,0,3.4271345,3.491565,-0.021406416,8.660058,14,1.1255829,0.012900323,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,2,2,1,0,1.623,-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 Fc1cc(CO)ccc1,3-Fluorobenzylic alcohol,NIST2DMolFile,2.6099999,456-47-3,18.346552,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,0,1,7,0,0,1,0,0,2.2859735,-2.2883556,-0.69346529,0.68119985,2.266876,-2.171416,-0.51588917,0.72216338,2.3979125,-2.019397,-0.49956027,0.85429859,2.5400963,8.8554487,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,4.8416858,4.0165076,4.6902347,4.3256984,2.6801305,2.1749206,3.0412414,0,0,0.83346665,5,0,-0.78857273,-0.44545022,0.073212884,2.0043769,-0.77984077,-0.25562981,0.15091696,2.1357126,-0.49487913,-0.2158619,0.19327655,2.2752328,1.6925091,3.7411435,2.5013149,1.5380833,1.5380833,-1.4424638,0,3.2038097,3.3216469,0,14,14,1,0,7.1111112,3.2396693,2,5.1669765,2.2466028,1.3247054,1.2897938,1,1,1,0,1.574,-1.4508801,3.4360714,0,1,6,1,1,1,0,0,0,0.42095342,-0.42095342,0.49569833,0.51115179,49.634022,0,9.0208454,0,22.058474,0,0,15.808495,0,0,0,25.475557,0,0,0.61036849,0.33840108,0.20882049,0.38963154,0.66159892,0.18081103,74.463364,41.28405,25.475557,47.534031,80.713341,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.99739,0,0,0,121.99739,0,3,0,1,0,0,1,1.5844001,25.385227,0,9.1210184,0,3.185575,0,0,70.572739,0,35.886372,3.25278,0,40.345341,9.1210184,3.185575,0,91.498993,0,0,20.23,0.7642045,4.1699252,2.1498685,6.0047355,121.99739,142.86594,0,0,0,0,108.43047,0,13.566921,126.13,88,9,40 Fc1ccc(CO)cc1,Benzenemethanol 4-fluoro- (9CI),Chemidplus3DMolFile,2.3800001,459-56-3,18.346552,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,0,1,7,0,0,1,0,0,2.2327912,-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 Fc1ccc(C=O)cc1,Benzaldehyde p-fluoro- (8CI),NIST2DMolFile,2.8729999,459-57-4,17.012964,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,0,1,5,0,0,1,0,0,2.239764,-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(CCCCCC)CCCCCC,Tridecan-7-one,DSSTox2DMolFile,4.5209999,462-18-0,41.01862,0,0,1,2,1,0,0,0,40,0,1,14,12,42.559975,1.0639994,0,0,13,0,0,26,0,0,1,0,0,3.0743241,-2.6803341,0.022977512,0.034152254,2.6421402,-2.5477386,0.123,0.123,2.7828012,-2.4320731,0.1057,0.1057,2.8930092,29.381382,10,0.76923078,0,39,1,13,12,10,0.76923078,38,0,10.648418,9.9793158,9.5710678,9.6484184,6.8080606,6.3254447,6.1213202,6.23071,0,0,0.6726082,12,0,-0.80190957,-0.1370225,-0.12584774,2.5304184,-0.81098759,-0.037,-0.037,2.6499004,-0.53499228,-0.054299999,-0.054299999,2.7474821,1.6604623,2.9431002,2.9431002,5.0390677,5.0390677,-3.894352,0,0.68980527,6.1797309,0,14,14,1,0,14,11.076923,11,13.074988,10.287,10.171687,9.6073141,1,0,1,0,4.5830002,-4.4619098,6.3586307,0,1,0,1,0,10,0,0,0,0.29606012,-0.29606012,0.50883943,1,185.28485,31.616989,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.94321734,0.056782637,0.056782637,0.056782637,0.94321734,0,225.36037,13.566921,13.566921,13.566921,225.36037,0,0.5,1,0,0,0,0,1,0,0,0,1,0,238.92729,0,0,0,238.92729,0,6,1,0,0,0,0,4.4963002,0,5.6876111,23.862217,0,0,0,0,0,188.68405,66.652031,6.2525001,23.862217,0,0,0,0,188.68405,5.6876111,66.652031,17.07,0.56466961,4.7004399,3.3275983,7.236207,238.92729,255.93205,13.566921,0,0,0,216.90184,8.458519,13.566921,198.34999,419,12,52 O=C1c2c(O)ccc(O)c2C(=O)C=C1,1 4-Naphthalenedione 5 8-dihydroxy- (9CI),Chemidplus3DMolFile,5.8299999,475-38-7,24.808758,0,0,1,1,4,0,6,0,20,2,6,14,8,29.709505,1.4854753,0,0,10,0,0,6,0,0,4,0,0,2.2197628,-2.2422626,-0.67967135,0.72109914,2.3335772,-2.219635,-0.60605353,0.72044283,2.4217203,-1.9363035,-0.51352602,0.86559856,2.6387811,8.4752417,0,0,6,21,3,15,0,0,0,12,0,10.292529,7.0203247,5.309401,6.2925286,6.6090608,3.9268291,3.0713673,4.2996597,0,0,0.89544642,5,0,-0.76058304,-0.49189696,0.1407287,2.2303569,-0.78755653,-0.31435189,0.14450143,2.3338113,-0.43118554,-0.23771203,0.25015602,2.5231924,4.7506018,6.9857883,2.7473621,1.5660297,1.5230767,-2.2850237,0,6.4433212,4.9405794,-1.2442763,6.2641344,14,2.5280225,1.3638338,10.515555,3.8677685,1.76,7.0891247,2.519141,1.1162279,1.2756075,4,2,1,0,1.03,-1.92546,4.7642365,0,1,11,1,2,0,0,0,0,0.95268899,-0.95268899,0.20773664,0.30072594,63.233978,4.4170794,16.917038,16.917038,0,0,0,0,0,0,27.133842,0,27.133842,0,0.82578909,0.34842184,0.17421092,0.17421092,0.65157819,0,128.61897,54.267685,27.133842,27.133842,101.48514,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.75282,0,0,0,155.75282,0,3,1,2,0,0,0,1.033,50.770454,11.375222,0,0,54.095581,0,0,70.572739,0,10.486856,4.7572598,47.724434,50.770454,0,16.858006,0,70.572739,11.375222,0,74.599998,0.61744827,4.9068904,2.2615552,7.3642521,155.75282,205.60246,27.133842,0,0,0,84.5681,16.917038,54.267685,190.15399,261,24,74 O=C1c2c(O)cccc2C(=O)C=C1,1 4-Naphthoquinone 5-hydroxy- (8CI),DSSTox2DMolFile,6.3299999,481-39-0,24.006758,1,1,0,0,3,0,6,0,19,1,4,13,8,27.226679,1.4329832,0,0,10,0,0,6,0,0,3,0,0,2.1575766,-2.2393203,-0.58938754,0.63076669,2.3186157,-2.2242849,-0.48197469,0.7169258,2.3821709,-1.9272833,-0.43181422,0.77724236,2.63113,8.4752417,0,0,6,20,3,14,0,0,0,11,0,9.4222851,6.6504617,5.3867512,6.4222851,6.1983771,3.7865555,3.1547005,4.4663267,0,0,0.84679306,5,0,-0.75891876,-0.49984285,0.071306705,2.196846,-0.78796905,-0.31436515,0.14599943,2.2838662,-0.42815995,-0.22061159,0.20751765,2.4962635,3.9784718,5.2208428,3.0752048,2.0869362,1.9545112,-2.536638,0,6.2462878,4.7340264,-0.71201801,6.6068745,14,1.8231963,0.74219126,9.5510206,3.6300001,1.6460905,6.220736,2.2690887,0.99321848,1.0858001,3,1,1,0,1.34,-2.28741,4.6461549,0,1,11,1,2,0,0,0,0,0.76291507,-0.76291507,0.25932503,0.37562236,81.251015,2.2085397,8.458519,16.917038,0,0,0,0,0,0,13.566921,0,27.133842,0,0.8185463,0.27218059,0.18145373,0.18145373,0.72781938,0,122.40203,40.700764,27.133842,27.133842,108.83511,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,149.53587,0,0,0,149.53587,0,3,1,2,0,0,0,1.3274,25.385227,11.375222,0,0,54.095581,0,0,88.215919,0,5.2434282,4.5907798,47.724434,25.385227,0,11.614578,0,88.215919,11.375222,0,54.369999,0.64772749,4.8073549,2.2388422,7.1385908,149.53587,198.52194,27.133842,0,0,0,91.918068,16.917038,40.700764,174.155,216,21,68 O=C1C(C)=CC(=O)c2c(O)cccc12,1 4-Naphthalenedione 5-hydroxy-2-methyl- (9CI),NIST2DMolFile,5.1999998,481-42-5,27.100344,1,1,0,0,3,0,6,0,22,1,4,14,9,31.298861,1.4226755,0,0,11,0,0,8,0,0,3,0,0,2.1897171,-2.3076224,-0.58880204,0.63037401,2.3752704,-2.2806664,-0.48180971,0.71411765,2.4329872,-2.0204158,-0.43181098,0.77660078,2.6786165,10.661656,0,0,6,23,3,15,1,0,0,14,0,10.292529,7.5731111,6.309401,7.2925286,6.6090608,4.2032223,3.5713673,4.8770099,0,0,0.82984787,6,0,-0.75919455,-0.49435693,0.071165435,2.2829144,-0.78815204,-0.30395868,0.14555779,2.3671896,-0.47599807,-0.21660988,0.20384409,2.5765488,3.9937255,5.410696,3.2664914,2.3014691,2.1723461,-2.7742569,0,6.2462707,5.1884098,-0.70819515,6.6149397,14,1.8294765,0.73433167,10.515555,3.8677685,1.76,7.0891247,2.519141,1.1162279,1.2756075,3,1,1,0,1.3839999,-2.3043599,5.1057129,0,1,11,1,2,0,0,0,0,0.76326442,-0.76326442,0.25879216,0.3758941,97.059509,2.2085397,8.458519,16.917038,0,0,0,0,0,0,13.566921,0,27.133842,0,0.835895,0.24615754,0.16410503,0.16410503,0.75384247,0,138.21053,40.700764,27.133842,27.133842,124.64361,0,0.5,1,0,0,0,0,1,0,0,0,1,0,165.34436,0,0,0,165.34436,0,3,1,2,0,0,0,1.7175,25.385227,11.375222,0,0,54.095581,3.185575,0,70.572739,0,38.569443,5.0524802,47.724434,25.385227,0,14.800153,0,70.572739,11.375222,33.326015,54.369999,0.61744827,4.9068904,2.3540595,7.3564258,165.34436,217.04941,27.133842,0,0,0,107.72657,16.917038,40.700764,188.18199,264,24,74 O=Cc1c(O)cc(O)cc1O,Benzaldehyde 2 4 6-trihydroxy-,NIST2DMolFile,3.128,487-70-7,19.528757,0,0,1,1,4,0,6,0,17,3,7,11,6,26.325609,1.5485653,0,0,7,0,0,6,0,0,4,0,0,2.5651646,-2.1855221,-0.83714247,0.85619265,2.214803,-2.0443428,-0.79439098,0.74807882,2.429116,-1.8824836,-0.64493293,1.0060104,2.5124395,7.517242,1,0.090909094,6,17,1,11,0,1,0.090909094,10,0,8.4307213,5.4819398,3.7320509,4.4307213,5.1470656,2.8498983,1.9433757,2.7079082,0,0,0.93708533,6,0,-0.76142347,-0.52197713,0.23528412,2.0368257,-0.77463287,-0.36840454,0.11299644,2.2243991,-0.43065318,-0.27352032,0.34166101,2.3177929,3.9577613,8.1987543,1.9520627,0.62330806,0.45454115,-0.93488038,0,4.5770168,3.836324,-0.71265924,6.6397805,14,2.6631103,0.71789086,9.090909,3.5999999,1.9753087,6.5231295,2.4867532,1.318354,1.474674,4,3,1,0,0.97899997,-0.30513999,3.6951232,0,1,6,1,1,1,0,0,0,0.85223752,-0.85223752,0.27960396,0.33206895,0,33.825527,25.375559,0,22.058474,0,0,0,0,0,40.700764,0,13.566921,0,0.73713481,0.400419,0.10010475,0.26286519,0.599581,0.16276044,99.901848,54.267685,13.566921,35.625397,81.25956,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,135.52725,0,0,0,135.52725,0,3,1,1,0,0,0,0.61589998,76.155678,0,20.14522,0,27.047791,0,0,35.286369,0,15.730285,3.68239,23.862217,76.155678,0,18.915859,0,35.286369,0,20.14522,77.760002,0.68403846,4.4594316,2.2301922,6.6278219,135.52725,158.01442,13.566921,0,0,0,59.201088,22.058474,54.267685,154.121,146,15,52 O=Cc1c(O)c(OCC)ccc1,Salicylaldehyde 3-ethoxy- (8CI),NIST2DMolFile,3.8499999,492-88-6,24.913931,1,1,0,0,3,0,6,0,22,1,4,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.4461985,-2.3890789,-0.51916718,0.56628412,2.3563933,-2.3964729,-0.44185427,0.63173354,2.4442875,-2.1488678,-0.37003863,0.70046914,2.6025589,13.80607,3,0.25,6,22,1,12,2,3,0.25,15,0,8.9746914,6.7802181,5.5165076,6.2675848,5.7912235,3.6919072,2.7397988,3.5985184,0,0,0.81482613,7,0,-0.78619224,-0.39299959,0.052933738,2.142071,-0.88755107,-0.27373075,0.11942387,2.290319,-0.5135572,-0.18681149,0.15243429,2.4164841,3.338038,5.7905631,3.6193335,1.695794,1.5387952,-1.8161699,0,4.3498235,4.534493,-0.70113188,6.6296797,14,1.8406137,0.72005635,10.083333,4.8888888,2.4930749,7.4624853,3.5079942,1.7456119,2.1815295,3,1,1,0,1.818,-1.40663,4.5636802,0,1,6,1,1,3,0,0,0,0.79915762,-0.79915762,0.29566172,0.41081771,76.833931,2.2085397,30.516994,8.458519,22.058474,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.77533299,0.17463255,0.09469267,0.22466701,0.82536745,0.12997435,131.5849,29.637598,16.070677,38.12915,140.07646,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,1,1,0,0,0.16666667,1.6034,36.385113,0,20.14522,20.926258,27.047791,0,0,52.929554,0,43.81287,4.4663301,23.862217,36.385113,0,13.672431,0,52.929554,20.926258,53.471233,46.529999,0.65002245,4.5849624,2.5133512,6.8640714,169.71407,191.5697,16.070677,0,0,0,118.01799,22.058474,29.637598,166.17599,198,16,54 c1(-c2sccc2)sccc1,2 2'-Bithiophene,NIST2DMolFile,4.04,492-97-7,23.880758,0,0,1,1,0,0,10,0,16,0,0,10,10,22.490225,1.4056391,0,0,8,0,0,6,0,0,0,0,2,1.8841445,-2.0314336,-0.60260409,0.7893309,2.1279969,-1.7728107,-0.48250681,1.0122424,2.4232998,-1.6460333,-0.45036733,1.0846653,2.5434651,11.119242,1,0.090909094,10,17,0,11,0,1,0.090909094,7,0,6.8115549,6.9135914,4.4641018,5.3973413,4.9663267,4.7996421,2.1606836,3.1498299,0,0,0.8660953,5,0,-0.7804752,-0.37576908,0.14897634,1.9736807,-0.54028946,-0.23630673,0.35947424,2.255919,-0.39899758,-0.19128342,0.4318094,2.3671846,0.091084614,0.72338504,0.72338504,3.4985397,3.4985397,-3.6305504,0,4.9727535,4.7560744,0,14,14,1,0,6.6942148,2.9387755,1.3827161,6.6083035,2.8965302,1.361101,1.9141151,0,0,1,0,2.9260001,-3.05636,4.8979912,0,1,10,1,2,1,0,0,0,0.33426875,-0.33426875,0.5,0.2077979,0,0,0,39.521236,0,0,0,63.233978,43.938316,0,0,0,0,0,1,0.73058635,0,0,0.26941362,0,146.69353,107.17229,0,0,39.521236,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.69353,0,0,0,146.69353,0,3,0,2,0,0,1,3.4765999,0,0,0,0,0,0,0,104.92156,0,62.555374,4.7631998,0,0,0,0,2.7168026,102.20476,0,62.555374,0,0.76016748,4.4594316,2.2172594,6.3109016,146.69353,184.9912,0,0,0,0,146.69353,0,0,166.26801,115,8,50 O=C(NO)c1ccccc1,Benzamide N-hydroxy-,DSSTox2DMolFile,3.3800001,495-18-1,19.691551,1,1,0,0,2,0,6,0,17,2,4,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.2869501,-2.2061327,-0.60755789,0.67797995,2.1965916,-2.4033575,-0.52800906,0.764889,2.2680573,-1.8926507,-0.47205284,0.81137764,2.5066354,7.950449,1,0.1,6,17,1,10,1,2,0.2,10,0,7.3973413,5.2422132,3.8867514,4.6902347,4.842535,2.8384144,2.1606836,3.1498299,0,0,0.83855689,6,0,-0.82125741,-0.40093404,0.1258354,1.9927552,-1.1676875,-0.36421531,0.16722746,2.0737774,-0.48355693,-0.22653019,0.18268244,2.2853351,2.8172562,7.2571077,1.8254902,0.72887188,0.67685938,-1.1851521,0,4.3191147,3.7734323,-0.076848455,8.0796375,14,1.3116112,0.047684424,8.1000004,4,2.2857144,5.2554688,2.4521484,1.336655,1.2887189,3,2,1,0,0.90399998,-1.44039,3.7936478,1,1,6,1,1,1,0,0,0,0.37402803,-0.37402803,0.81314987,0.70342392,79.042473,2.2085397,0,0,0,0,12.949531,0,27.850786,0,0,0,13.566921,0,0.80447727,0.30539921,0.10003757,0.19552274,0.69460076,0.095485166,109.1018,41.417706,13.566921,26.516451,94.200546,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,135.61826,0,0,0,135.61826,0,3,0,1,0,0,0.80000001,0.80559999,20.625084,5.2587838,25.604103,0,27.047791,0,0,88.215919,0,0,3.6537001,23.862217,0,46.229187,3.185575,0,88.215919,5.2587838,0,49.330002,0.72192812,4.321928,2.3375406,6.3134742,135.61826,155.12602,13.566921,0,0,10.885262,81.251015,12.949531,41.417706,137.138,121,11,44 O=C/C(=C\C)/C,(E)-2-methylbut-2-enal,NIH3DMolFile,2.8599999,497-03-0,14.936344,1,1,0,0,1,0,0,0,14,0,1,6,4,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.8973808,-2.2934234,-0.12609382,0.041358631,2.2696393,-2.1810825,-0.015554397,0.13059321,2.3975811,-2.0238714,0.056475632,0.16822276,2.5521209,9.7036562,1,0.2,0,13,2,5,1,1,0.2,11,0,4.9915638,4.0629487,3.6547005,3.9915638,2.8080604,1.8904028,1.6547005,2.1009536,0,0,0.70608479,4,0,-0.75814152,-0.24685095,-0.13215967,1.8383195,-0.80499089,-0.16301322,-0.037,1.9421633,-0.4784438,-0.088286616,-0.027556729,2.0997047,1.6563168,2.4991581,2.4991581,1.3988584,1.3988584,-1.0876707,0,1.61133,2.4985487,0,14,14,1,0,6,3.2,3,4.2896795,2.1016474,1.804624,1.5025655,1,0,1,0,0.85900003,-0.46667001,2.6344814,1,1,1,1,0,1,0,0,0,0.31027797,-0.31027797,0.73995411,0.9137193,61.02544,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.68321532,0.26120925,0.12063847,0.31678471,0.73879075,0.19614623,76.833931,29.375416,13.566921,35.625397,83.083916,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.1515,0,0,44.007435,0,0,3.185575,0,17.643185,0,66.652031,2.5495,23.862217,0,0,3.185575,0,17.643185,0,86.797249,17.07,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,84.117996,31,4,20 O=C(C)c1cc(OC)c(O)cc1,Ethanone 1-(4-hydroxy-3-methoxyphenyl)-,NIST2DMolFile,2.8800001,498-02-2,24.913931,1,1,0,0,3,0,6,0,22,1,4,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.4751153,-2.275075,-0.65150875,0.624349,2.2920201,-2.2559636,-0.57234061,0.68017471,2.4252679,-1.9951489,-0.4453609,0.81836814,2.5789752,13.80607,2,0.16666667,6,22,1,12,1,2,0.16666667,15,0,9.1378279,6.9957609,5.7320509,6.4307213,5.6470656,3.5281372,2.4880338,3.3770101,0,0,0.81482613,6,0,-0.78195828,-0.44074458,0.035410821,2.1505423,-0.88697594,-0.309457,0.13661578,2.2959156,-0.48380584,-0.21752064,0.1701117,2.4303043,3.4235468,6.0627608,4.0033083,1.5414195,1.4312433,-1.7663951,0,4.3450141,4.5338473,-0.4400396,7.1046658,14,1.9856361,0.3457095,10.083333,4.296875,2.4930749,7.4624853,3.0831981,1.7456119,1.9173599,3,1,1,0,1.442,-1.3855799,4.5349331,0,1,6,1,1,2,0,0,0,0.80481952,-0.80481952,0.22518927,0.40457517,49.634022,29.408449,8.458519,52.57547,0,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.90530735,0.17463255,0.09469267,0.09469267,0.82536745,0,153.64339,29.637598,16.070677,16.070677,140.07646,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,3,1,1,0,0,0.083333336,1.6034,36.385113,5.6876111,0,0,27.047791,35.383869,0,52.929554,0,43.81287,4.4663301,23.862217,36.385113,0,13.672431,0,52.929554,5.6876111,68.709885,46.529999,0.65002245,4.5849624,2.457655,6.8668957,169.71407,191.5697,16.070677,0,0,0,131.61794,8.458519,29.637598,166.17599,195,16,56 O=Cc1cocc1,furan-3-carbaldehyde,IndexNet2DMolFile,3,498-60-2,13.071172,1,1,0,0,1,0,5,0,11,0,1,7,2,16.444107,1.4949188,0,0,5,0,0,4,0,0,2,0,0,2.2286878,-1.9059776,-0.52172875,0.61706698,2.1328738,-1.9342741,-0.36552247,0.68578988,2.2090678,-1.6397159,-0.3571046,0.7722469,2.4132209,7.2468281,1,0.14285715,5,11,1,7,0,1,0.14285715,5,0,5.112884,3.6258976,2.809401,3.4057775,3.4318516,1.9064655,1.1993587,1.7247449,0,0,0.83396989,4,0,-0.84905612,-0.35438657,0.099488296,1.7764009,-0.77282757,-0.22600023,0.17960824,1.868572,-0.43584043,-0.18781047,0.23831689,2.0448933,1.9831796,2.8585787,2.8585787,1.1741402,1.1741402,-1.1905619,0,3.1969461,2.5518863,0,14,14,1,0,5.1428571,2.34375,1.1851852,3.3841679,1.4141724,0.64669424,0.68368524,2,0,1,0,0.66799998,-0.98964,2.6237931,0,1,5,1,1,1,0,0,0,0.73024994,-0.73024994,0.32510188,0.61241621,15.808495,2.2085397,0,44.116947,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.61970913,0.16028501,0.16028501,0.38029084,0.839715,0.22000584,62.133984,16.070677,16.070677,38.12915,84.192459,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,100.26314,0,0,0,100.26314,0,2,1,1,0,0,1,1.0921,0,0,20.14522,0,27.047791,9.5073462,0,57.456043,0,0,2.40955,33.369564,0,0,3.185575,0,57.456043,0,20.14522,30.209999,0.86312056,3.8073549,1.8374848,5.2397637,100.26314,110.37928,13.566921,0,0,0,18.017035,68.679176,13.566921,96.084999,43,4,30 O=Cc1cscc1,thiophene-3-carbaldehyde,Chemidplus3DMolFile,3.4000001,498-62-4,15.169172,1,1,0,0,1,0,5,0,11,0,1,7,5,18.444107,1.6767371,0,0,5,0,0,4,0,0,1,0,1,2.2286878,-1.9653307,-0.5568651,0.61110216,2.0993636,-1.9330194,-0.36230579,0.76910877,2.268012,-1.6389353,-0.35314411,0.85903949,2.4602056,7.6108279,1,0.14285715,5,11,1,7,0,1,0.14285715,5,0,5.112884,4.4423943,2.809401,3.4057775,3.4318516,2.8492746,1.1993587,1.7247449,0,0,0.88549799,4,0,-0.74881846,-0.39460847,0.092267402,1.7586427,-0.77279907,-0.22005589,0.25394869,1.9367517,-0.38971558,-0.1839873,0.32909632,2.1088452,1.8208473,1.9374027,1.9374027,1.7102599,1.7102599,-1.8539459,0,3.3086398,3.0380104,0,14,14,1,0,5.1428571,2.34375,1.1851852,4.398221,1.943838,0.94963986,1.221347,1,0,1,0,1.483,-1.04474,3.1733966,0,1,5,1,1,1,0,0,0,0.42946965,-0.42946965,0.54291481,0.65936601,2.2085397,0,0,19.760618,22.058474,0,0,15.808495,35.569111,0,0,0,13.566921,0,0.673078,0.59597355,0.12449896,0.326922,0.40402642,0.20242302,73.346764,64.944527,13.566921,35.625397,44.027634,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,108.97216,0,0,0,108.97216,0,2,1,1,0,0,1,1.5606,0,0,20.14522,0,27.047791,0,0,49.275204,0,31.277687,2.97065,23.862217,0,0,3.185575,0,49.275204,0,51.422909,17.07,0.86312056,3.8073549,1.8374848,5.2397637,108.97216,122.10078,13.566921,0,0,0,73.346764,22.058474,13.566921,112.152,43,4,30 O=Cc1cnccc1,3-Pyridinecarboxaldehyde,DSSTox2DMolFile,2.8699999,500-22-1,15.795965,1,1,0,0,2,0,6,0,13,0,2,8,5,20.986301,1.6143309,0,0,6,0,0,5,0,1,1,0,0,2.199559,-2.1029725,-0.578004,0.65547293,2.1147826,-2.0486486,-0.48941392,0.74290943,2.1910319,-1.795637,-0.44971713,0.7903645,2.4215889,7.7440348,1,0.125,6,13,1,8,0,1,0.125,6,0,5.8199911,4.2422132,3.3867514,4.112884,3.9318516,2.2847922,1.5326921,2.2247448,0,0,0.78127408,5,0,-0.74471784,-0.35190544,0.079063945,1.8455921,-0.77298266,-0.25524038,0.15141712,1.9243692,-0.4018423,-0.20023499,0.17651708,2.1378684,3.5964313,3.1441801,3.1441801,1.0942624,1.0949912,-1.4092766,0,3.9651036,3.0914164,0.0016992553,14,9.7690029,1.0126138,0.0010138978,6.125,3.1111112,1.8,3.716748,1.728749,0.92399871,0.80316556,2,0,1,0,0.60000002,-0.13285001,3.1862872,0,1,6,1,1,1,0,0,0,0.52530354,-0.52530354,0.44870278,0.53890932,31.616989,22.508045,20.299505,0,22.058474,0,0,0,0,0,0,5.6825762,13.566921,0,0.64307374,0.16632748,0.16632748,0.35692623,0.83367252,0.19059877,74.424538,19.249496,19.249496,41.307972,96.483017,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,115.73251,0,0,0,115.73251,0,3,1,1,0,0,1,0.89410001,0,16.78553,20.14522,0,27.047791,0,0,69.71508,0,0,2.96245,23.862217,16.78553,0,3.185575,0,69.71508,0,20.14522,29.959999,0.8112781,4,2.0596514,5.6422834,115.73251,130.64813,19.249496,0,0,0,74.424538,22.058474,19.249496,107.112,64,7,34 OCCc1ccc(O)cc1,4-Hydroxyphenethyl alcohol,NIST2DMolFile,2.1700001,501-94-0,22.351931,1,1,0,0,2,0,6,0,20,2,4,10,8,27.21928,1.3609641,0,0,8,0,0,10,0,0,2,0,0,2.1695135,-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,-0.0028463937,9.544467,14,1.019719,0.0016993392,8.1000004,4,2.6508875,6.2298064,2.9756629,1.9185718,1.8537804,2,2,1,0,1.164,-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=C1OCCCCC1,Hexanoic acid epsilon-lactone,DSSTox2DMolFile,1.739,502-44-3,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.1862319,-2.5780549,-0.40161386,0.27516702,2.6341941,-2.4734423,-0.28358802,0.31580153,2.7253642,-2.3477108,-0.15763082,0.3556841,2.868613,13.80607,0,0,0,18,1,8,0,0,0,17,0,5.8199911,4.8520303,4.0355339,4.112884,3.8938468,3.0504768,2.3535533,2.4082482,0,0,0.8072812,4,0,-0.78190714,-0.39663514,-0.02515264,2.2485626,-0.84456509,-0.2816391,0.017002756,2.3126411,-0.52936685,-0.17767793,0.047250915,2.4579675,2.4005263,3.5955508,3.5955508,0.47249222,0.47249222,-0.82002974,0,0.95507127,3.0449157,0,14,14,1,0,6.125,3.1111112,2.2222223,5.4008284,2.6874444,1.8852222,1.8143032,2,0,1,0,1.1210001,-0.63477999,3.1160543,0,1,7,1,1,2,0,0,0,0.56560075,-0.56560075,0.48064908,0.53281146,47.425484,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.73482603,0.13845482,0.13845482,0.26517397,0.86154521,0.12671916,85.29245,16.070677,16.070677,30.779177,100.00095,14.708499,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,116.07163,0,0,0,116.07163,0,3,1,1,0,0,0,1.1036,0,7.7454643,34.862103,20.926258,0,0,0,0,75.473625,0,2.9426999,34.862103,0,0,0,0,75.473625,28.671722,0,26.299999,0.8112781,4,1.8409746,5.6718197,116.07163,128.90675,13.566921,0,0,0,85.29245,17.212255,13.566921,114.144,61,9,34 O=C(O)CC(C)C,Butanoic acid 3-methyl-,DSSTox2DMolFile,2.6589999,503-74-2,17.07193,1,1,0,0,2,0,0,0,17,2,4,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.9953787,-2.5895419,-0.33027872,0.3072809,2.5747769,-2.5126157,-0.26319519,0.3025994,2.6601534,-2.3560495,-0.16558957,0.41838846,2.8079474,11.89007,2,0.33333334,0,16,1,6,3,2,0.33333334,15,0,5.8618073,4.6399188,3.784457,3.8618073,3.1258976,2.3442333,1.9165022,1.9711971,0,0,0.80190569,4,0,-0.78573114,-0.3097477,1.4739235e-005,2.0962012,-0.87263948,-0.21481268,0.012706768,2.1637681,-0.52980226,-0.16782555,0.096770592,2.3022387,2.2711587,4.6018815,1.7943381,0.92257261,1.0138915,-0.77000636,0,0.95450455,2.7602839,-0.99032193,4.9900117,14,1.0560303,2.7649491,7,3.0612245,6,6.0467501,2.569653,4.8770623,2.2197213,2,1,1,0,1.196,-0.82595003,2.7784348,0,1,0,1,0,2,0,0,0,0.41091272,-0.41091272,0.73365128,0.63662475,61.02544,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.76174331,0.22863746,0.11431873,0.23825672,0.77136254,0.12393799,90.400856,27.133842,13.566921,28.275419,91.542435,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,118.67628,0,0,0,118.67628,0,2,0,0,0,0,0,1.1171,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,18.868406,66.652031,2.70908,23.862217,0,29.796022,0,0,18.868406,7.7454643,66.652031,37.299999,0.80309099,3.5849626,1.956067,5.2303886,118.67628,114.79279,0,0,0,0,76.833931,14.708499,27.133842,102.133,48,4,26 O=C1CC(=O)CCC1,1 3-Cyclohexanedione,NIST2DMolFile,2.0710001,504-02-9,17.498344,1,1,0,0,2,0,0,0,16,0,2,8,4,22.490225,1.4056391,0,0,6,0,0,8,0,0,2,0,0,2.271219,-2.5804946,-0.55869931,0.36583456,2.6392071,-2.5634716,-0.48727366,0.35316595,2.6785848,-2.3476007,-0.31793764,0.57408524,2.8808012,10.661656,0,0,0,16,2,8,0,0,0,14,0,5.9831276,4.6449237,3.8284271,3.9831276,3.7876937,2.8224618,2.4142137,2.6329932,0,0,0.83034712,4,0,-0.74831122,-0.44598085,0.0074977018,2.1894484,-0.81782842,-0.32453278,-0.010353061,2.2147315,-0.51578504,-0.22240718,0.20465149,2.4144878,3.1872339,3.9833403,3.9833403,0.25351357,0.25351357,-0.80783975,0,1.3796889,2.9320989,0,14,14,1,0,6.125,2.52,1.8,4.7360001,1.86624,1.28304,1.1048141,2,0,1,0,-0.24600001,-0.24961001,3.0273879,0,1,6,1,1,2,0,0,0,0.59120601,-0.59120601,0.26733735,0.5,15.808495,31.616989,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.74708599,0.25291398,0.25291398,0.25291398,0.74708599,0,80.151016,27.133842,27.133842,27.133842,80.151016,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,1,1,0,0,1,0.69859999,0,11.375222,47.724434,0,0,0,0,0,75.473625,0,2.8482001,47.724434,0,0,0,0,75.473625,11.375222,0,34.139999,0.8112781,4,1.892153,5.6637831,107.28486,125.3259,27.133842,0,0,0,63.233978,16.917038,27.133842,112.128,61,7,36 S1CCSCC1,1 4-Dithiane,DSSTox2DMolFile,2.8900001,505-29-3,18.174343,1,1,0,0,0,0,0,0,14,0,0,6,6,19.302969,1.3787835,0,0,4,0,0,8,0,0,0,0,2,2,-2.5844424,-0.061012506,0.038423646,2.5420041,-2.568388,0.123,0.38135314,2.6155157,-2.2426295,0.1057,0.43704835,2.9149709,13.305656,0,0,0,14,0,6,0,0,0,14,0,4.2426405,5.2779169,2.8284271,2.8284271,3,4.4641018,1,1,0,0,0.9436413,3,0,-0.76082677,-0.26744184,-0.12157635,2.0003078,-0.87647593,-0.037,0.18721479,2.1233501,-0.48934871,-0.054299999,0.25888264,2.3546464,2.7564328,0.97056609,0.97056609,0.78500181,0.78500181,-1.4102048,0,0,3.1199906,0,14,14,1,0,4.1666665,2.2222223,1.3333334,6.9999995,4.1666665,2.7777777,4.8611107,0,0,1,0,1.046,-1.72314,3.2840741,0,1,6,1,1,2,0,0,0,0.27681565,-0.27681565,0.25,0.5,0,71.138222,0,0,0,0,0,0,0,39.521236,0,0,0,0,1,0.35714287,0,0,0.64285713,0,110.65946,39.521236,0,0,71.138222,0,0,0,0,0,0,0,1,0,0,0,1,0,110.65946,0,0,0,110.65946,0,3,0,1,0,0,1,1.4664,0,0,0,68.934258,0,0,0,0,0,64.439079,3.4651999,0,0,0,0,0,0,68.934258,64.439079,0,0.91829586,3.5849626,1.5219281,4.7821221,110.65946,118.87568,0,0,0,0,110.65946,0,0,120.24001,27,3,24 O=C(O)CCCCCCC(=O)O,Octanedioic acid,DSSTox2DMolFile,2.4879999,505-48-6,26.623102,0,0,2,3,4,0,0,0,26,4,8,12,6,36.908463,1.4195563,0,0,8,0,0,14,0,0,4,0,0,2.921427,-2.6478617,-0.51590443,0.44742545,2.6234055,-2.5203474,-0.47674647,0.39322805,2.7588732,-2.4090495,-0.30389675,0.58142287,2.8617909,17.220898,7,0.63636363,0,25,2,11,7,7,0.63636363,23,0,9.3973408,6.9535646,5.2426405,5.3973413,5.6258979,4.0625687,3.2071068,3.3164966,0,0,0.86749339,9,0,-0.79235327,-0.44867665,0.087589644,2.3240519,-0.87312269,-0.33279654,0.037773028,2.4175136,-0.53048348,-0.23460712,0.20389791,2.5319664,4.54178,9.1862354,3.5704074,0.51023054,0.66910315,-0.91732317,0,1.9090098,4.4419665,-1.9806093,4.6878223,14,1.1006299,5.5304112,12,7.6388888,11.111111,10.190281,6.3815556,9.1632595,5.4191537,4,2,1,0,1.244,-0.78004003,4.4404521,0,1,0,1,0,7,0,0,0,0.82182544,-0.82182544,0.36682582,0.31831238,63.233978,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.68325186,0.30395994,0.15197997,0.31674817,0.69604009,0.1647682,121.98481,54.267685,27.133842,56.550838,124.26797,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,178.53564,0,0,0,178.53564,0,5,0,0,0,0,0,1.4962,0,15.490929,47.724434,50.770454,0,0,0,0,113.21043,0,4.2973599,47.724434,0,50.770454,0,0,113.21043,15.490929,0,74.599998,0.61674827,4.4594316,3.0690377,6.7769294,178.53564,184.53627,0,0,0,0,94.850967,29.416998,54.267685,174.196,268,9,46 P(=O)(OC)(OC)OC,Phosphoric acid trimethyl ester,DSSTox2DMolFile,1.1799999,512-56-1,18.119137,0,0,1,1,4,0,0,0,17,0,4,8,3,28.202656,1.6589798,0,0,3,0,0,9,0,0,4,1,0,3.5832126,-2.3826077,-0.1738978,0.042671889,2.4402139,-2.3685262,-0.020862259,0.123,2.5979342,-2.1225986,0.1057,0.10710004,2.7091565,24.024862,3,0.42857143,0,16,0,7,4,3,0.42857143,16,0,6.6213202,5.9746342,3,3,3.6819806,3.4156351,0,0,0,0,1.0230129,4,0,-0.72288918,-0.37338924,-0.11732811,1.9228125,-1.2930703,-0.26626328,-0.037,2.0279284,-0.48716274,-0.12904929,-0.054299999,2.15748,4.4959865,6.5457587,6.5457587,-0.1399287,-0.1399287,-0.39861622,1.3672318,0,3.1534433,0,14,14,1,0,8,3.1111112,2.2222223,9.9240294,3.988647,2.9312279,4.9479313,4,0,1,0,-0.405,0.13406,3.1588407,0,1,0,1,0,3,0,0,0,0.8781333,-0.8781333,0.47673044,0.28588516,0,0,0,106.97529,0,0,18.713068,0,0,15.729136,0,0,13.997915,0,0.78952545,0.19127481,0.090067744,0.21047452,0.80872518,0.12040678,122.70442,29.727053,13.997915,32.710983,125.68835,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,155.41541,0,0,0,155.41541,0,2,0,0,0,0,0.75,-0.036499999,22.433765,0,20.764891,0,0,106.1516,0,0,0,16.694841,2.7946999,43.198654,0,0,0,0,0,0,122.84644,44.759998,0.75787848,3.8073549,1.8978899,5.6750941,155.41541,128.05606,29.727053,0,0,0,106.97529,18.713068,29.727053,140.075,64,9,32 OCC(=C)C,2-Propen-1-ol 2-methyl-,NIST2DMolFile,1.337,513-42-8,13.176344,1,1,0,0,1,0,0,0,13,1,2,5,4,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.6693285,-2.3645842,-0.00082978158,0.060370106,2.3165245,-2.3480508,0.123,0.13838449,2.3904064,-2.1005392,0.1057,0.22365743,2.5803072,8.745656,1,0.25,0,12,1,4,3,1,0.25,11,0,4.2844572,3.3614271,2.9142137,3.284457,2.2700555,1.5233345,1.2071068,1.5629488,0,0,0.71809322,3,0,-0.79298294,-0.22832638,-0.099629894,1.8009555,-0.87303197,-0.096475318,-0.037,1.8806915,-0.49239954,-0.054299999,-0.00301948,2.0450332,1.3238195,2.5271323,1.3667188,0.66587478,0.66587478,-0.3989341,0,0.69314671,2.0907087,0,14,14,1,0,5,2.25,4,4.1438265,1.7549015,2.830806,1.4544015,1,1,1,0,0.30199999,0.098820001,2.1898961,0,1,0,1,0,1,0,0,0,0.23339984,-0.23339984,0.87574875,0.92343557,29.408449,0,0,0,22.058474,0,0,31.616989,0,0,0,13.566921,0,0,0.63140106,0.46749634,0.14037044,0.36859894,0.53250366,0.22822849,61.02544,45.18391,13.566921,35.625397,51.466923,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,0,0.55479997,25.385227,0,0,20.926258,0,3.185575,0,0,0,65.426811,2.18998,0,25.385227,0,3.185575,0,0,20.926258,65.426811,20.23,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,72.106995,18,2,16 ClC(Cl)C(=O)C,2-Propanone 1 1-dichloro-,DSSTox2DMolFile,3.641,513-88-2,13.109172,1,1,0,0,1,0,0,0,10,0,1,6,3,18.464394,1.8464394,0,0,3,2,0,4,0,0,1,0,0,3.077395,-2.220428,-0.096338958,0.030666815,2.3552239,-2.3078611,0.123,0.49203587,2.3237815,-1.987648,0.1057,0.58530003,2.6089756,6.1708279,1,0.2,0,9,1,5,3,1,0.2,8,0,5.1547008,4.7533855,2.0773504,2.1547005,2.6427345,2.3021066,0.78867513,0.91068363,0,0,1.1333731,3,0,-0.68196106,-0.25633895,-0.12933318,1.6911318,-0.87188524,-0.037,0.17235039,1.7467691,-0.46790963,-0.054299999,0.36505836,1.9588832,2.1381407,2.2630939,2.2630939,1.7006187,1.7006187,-1.5438987,0,0.68986726,2.4451342,0,14,14,1,0,6,2.2222223,3,8.3286819,3.3153641,4.8010225,4.6021023,1,0,1,0,1.07336,-1.3405401,2.6598573,1,1,0,1,0,1,0,0,0,0.47131002,-0.47131002,0.45651147,0.62259591,0,29.408449,0,8.458519,6.8309531,0,0,0,59.163895,0,0,0,13.566921,0,0.82629573,0.61936128,0.11553323,0.17370428,0.38063872,0.058171052,97.030861,72.730812,13.566921,20.397875,44.697922,6.8309531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,117.42873,0,0,0,117.42873,0,2,1,0,0,0,1,1.3791,0,5.6876111,28.903076,0,0,0,0,0,0,111.62331,2.6175001,23.862217,0,0,5.0408592,0,0,5.6876111,111.62331,17.07,0.85240519,3.321928,1.5655962,4.7883415,117.42873,108.47089,13.566921,0,0,0,88.572342,15.289473,13.566921,126.96999,29,4,22 O=C1C(=O)C=Cc2c1cccc2,1 2-Naphthalenedione,Chemidplus3DMolFile,6.1999998,524-42-5,23.204758,1,1,0,0,2,0,6,0,18,0,2,12,8,24.329594,1.3516442,0,0,10,0,0,6,0,0,2,0,0,2.0652709,-2.2435353,-0.60589629,0.65356869,2.3072877,-2.2449861,-0.51052809,0.74568897,2.3600099,-1.9125139,-0.45247433,0.8060416,2.6309402,8.4752417,0,0,6,19,3,13,0,0,0,10,0,8.552042,6.2805982,5.4641018,6.5520415,5.7876935,3.6462822,3.2380338,4.6329932,0,0,0.7945407,6,0,-0.74431568,-0.44608456,0.076638989,2.1605446,-0.89288694,-0.31428722,0.15861404,2.2427754,-0.39962941,-0.21244313,0.19972961,2.4732761,3.0332127,2.9775095,2.9775095,2.5732136,2.5732136,-2.9057837,0,6.0384307,4.5260205,0,14,14,1,0,8.5917158,3.3950617,1.5625,5.3706241,2.019033,0.8930338,0.90362221,2,0,1,0,1.65,-2.6493599,4.5216112,0,1,11,1,2,0,0,0,0,0.56628799,-0.56628799,0.41366372,0.50000119,99.268044,0,0,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0.69263738,0.1893249,0.1893249,0.30736262,0.81067508,0.11803772,99.268044,27.133842,27.133842,44.05088,116.18509,16.917038,0.5,1,0,0,0,0,1,0,0,0,1,0,143.31892,0,0,0,143.31892,0,3,0,2,0,0,0.5,1.4651999,0,11.375222,23.862217,0,30.233366,0,0,88.215919,17.643185,0,4.4813499,47.724434,0,0,6.37115,0,88.215919,29.018406,0,34.139999,0.68129086,4.7004399,2.2885394,6.885026,143.31892,191.44141,27.133842,0,0,0,99.268044,16.917038,27.133842,158.15599,178,18,62 O=C1c2c(OC(c3ccccc3)=C1)cccc2,Flavone (VAN) (8CI),DSSTox2DMolFile,4.4099998,525-82-6,34.671928,0,0,1,1,1,0,12,0,27,0,1,17,14,34.559322,1.2799749,0,0,15,0,0,10,0,0,2,0,0,1.642747,-2.2846105,-0.64837867,0.68160033,2.2987165,-2.1949782,-0.54216981,0.77823305,2.4221702,-1.9554985,-0.47534874,0.8490504,2.6227262,13.80607,1,0.052631579,12,29,2,19,0,1,0.052631579,15,0,11.664926,9.0899992,8.2735023,9.957819,8.3433371,5.4277568,4.8153839,6.9494896,0,0,0.75863189,9,0,-0.7498796,-0.41843137,0.071131073,2.3214092,-0.78337157,-0.28458446,0.16134182,2.4593978,-0.40396076,-0.21943499,0.19755845,2.6314518,2.3106017,3.9329202,3.9329202,4.0019674,4.0019674,-4.3159199,0,8.6383457,6.6375494,0,14,14,1,0,12.055402,5.3254437,2.5599999,7.9409904,3.406234,1.5991392,1.5911101,2,0,1,0,3.3859999,-4.54849,6.6292434,0,1,17,1,3,1,0,0,0,0.59301358,-0.59301358,0.33646187,0.51698625,144.48499,18.017035,16.917038,8.458519,0,0,0,0,0,0,0,0,13.566921,2.503756,0.92120218,0.07879781,0.07879781,0.07879781,0.92120218,0,187.87758,16.070677,16.070677,16.070677,187.87758,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,203.94826,0,0,0,203.94826,0,5,0,3,0,0,0.82352942,3.3027999,10.999887,5.6876111,0,0,30.233366,0,0,181.67528,0,5.2434282,6.5819502,23.862217,10.999887,0,11.614578,5.2434282,176.43184,5.6876111,0,26.299999,0.56150466,5.2479277,2.8853006,7.8777628,203.94826,279.66525,13.566921,0,0,0,179.41907,10.962276,13.566921,222.243,500,26,90 Oc1c(C)c(C)c(O)c(C)c1C,Durohydroquinone,NIST2DMolFile,4.2800002,527-18-4,28.539103,1,1,0,0,2,0,6,0,26,2,4,12,10,33.689182,1.2957377,0,0,10,0,0,14,0,0,2,0,0,2.8055034,-2.4108567,-0.23304746,0.35885602,2.3851223,-2.2491584,-0.17613055,0.31136838,2.568337,-2.1252096,-0.086361744,0.47335443,2.6800613,15.304898,0,0,6,26,0,12,1,0,0,20,0,9.4641018,7.8944273,7,7.4641018,5.4641018,3.9472136,3.5,4.309401,0,0,0.76269156,5,0,-0.76528579,-0.31955674,-0.053682406,2.361165,-0.76281339,-0.17191316,-0.037,2.5359123,-0.48690936,-0.12534139,0.10893261,2.6366785,1.7926515,5.729537,2.2194705,1.7350454,1.7343754,-1.8584942,0,3.427346,4.8547506,-0.0032195314,9.4908066,14,1.0219266,0.0019224675,10.083333,3.3950617,1.5625,8.1382713,2.6814377,1.2131407,1.8185223,2,2,1,0,2.47,-1.30286,4.8311453,0,1,6,1,1,0,0,0,0,0.38127711,-0.38127711,0.32106835,0.5,126.46796,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.15912518,0,0,0.84087479,0,170.51884,27.133842,0,0,143.38499,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,170.51884,0,0,0,170.51884,0,4,0,1,0,0,0,2.33148,50.770454,0,0,0,12.7423,0,0,0,0,143.79091,4.8719602,0,50.770454,0,23.229156,0,0,0,133.30406,40.459999,0.65002245,4.5849624,2.1339197,6.9102907,170.51884,199.43579,0,0,0,0,143.38499,0,27.133842,166.22,174,21,60 Oc1c(C)cc(C)cc1C,Phenol 2 4 6-trimethyl-,DSSTox2DMolFile,3.4200001,527-60-6,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.5427721,-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,-0.0025420135,9.5937166,14,1.0178849,0.0015173882,8.1000004,2.9387755,1.75,6.2298064,2.1862013,1.2665572,1.3619611,1,1,1,0,2.562,-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 O=[N+]([O-])c1c([N+](=O)[O-])cccc1,Benzene 1 2-dinitro- (9CI),DSSTox2DMolFile,4.25,528-29-0,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.5854459,-2.0891876,-0.51912975,0.59738159,2.308459,-2.0394375,-0.42521277,0.6894424,2.3771269,-1.889589,-0.39889196,0.72769368,2.4756341,6.8848281,2,0.16666667,6,16,2,12,0,2,0.16666667,8,0,9.1378279,5.8368216,3.309401,3.9831276,5.6258979,3.0048606,1.8273503,2.6498299,0,0,0.99518037,5,0,-0.71752387,-0.41814625,0.065122373,2.0892963,-0.81512755,-0.21842813,0.14250189,2.1735659,-0.49105337,-0.1817473,0.1767,2.2864485,5.5760088,2.9482398,2.9482398,2.1421299,2.1421299,-2.6079626,0,5.4393468,3.9917552,0,14,14,1,0,10.083333,4.296875,2.4930749,6.6615434,2.7178416,1.5232805,1.5087517,6,0,1,0,1.774,-2.9653399,3.7714219,1,1,6,1,1,2,0,0,0,1.0325191,-1.0325191,0.34476918,0.25,31.616989,39.673058,0,0,0,0,13.399102,0,0,0,0,0,67.862099,0,0.46731868,0.44484788,0.44484788,0.53268135,0.55515212,0.087833449,71.290047,67.862099,67.862099,81.2612,84.689148,13.399102,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,152.55124,0,0,0,152.55124,0,3,1,1,0,0,0,1.503,0,14.171232,0,101.87002,0,0,0,70.572739,0,5.513495,3.97508,14.171232,0,101.87002,0,5.513495,70.572739,0,0,91.639999,0.65002245,4.5849624,2.2819316,6.8899331,152.55124,164.87062,0,0,0,0,84.689148,67.862099,0,168.108,188,16,56 N#Cc1c(C)cccc1,Benzonitrile 2-methyl-,DSSTox2DMolFile,2.76,529-19-1,19.847551,1,1,0,0,1,0,6,0,16,0,1,9,7,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.3659635,-2.263679,-0.52478975,0.58845127,2.232866,-2.1244063,-0.4250769,0.68482238,2.372236,-1.9799372,-0.39564884,0.72270048,2.531297,8.3124495,0,0,6,16,0,9,1,1,0.11111111,9,1,6.6902347,5.2566147,4.809401,5.6902347,4.342535,2.800957,2.5773504,3.6354284,0,0,0.69648081,5,0,-0.74933869,-0.33918276,0.061160296,2.0025227,-0.60743737,-0.223685,0.14072216,2.1407156,-0.47879064,-0.18260641,0.16087808,2.2964373,1.817276,2.1797965,2.1797965,2.4121351,2.4121351,-2.3418901,0,4.3343897,3.6998446,0,14,14,1,0,7.1111112,3.2396693,1.704142,4.3408594,1.835263,0.89604509,0.88517988,1,0,1,0,1.862,-2.2097299,3.808109,0,1,6,1,1,1,0,0,0,0.20693825,-0.20693825,0.48369351,0.92221057,61.02544,2.2085397,20.299505,0,0,0,0,33.825527,0,0,17.742489,0,0,0,1,0.38169834,0,0,0.61830169,0,135.1015,51.56802,0,0,83.533485,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.866704,0,0,0,47.661102,6.37115,0,0,70.572739,0,33.326015,3.5894001,0,31.059357,0,22.972897,0,70.572739,0,33.326015,23.790001,0.7642045,4.1699252,2.0751474,6.0174446,135.1015,158.07326,17.742489,0,0,0,97.059509,20.299505,17.742489,117.151,86,10,40 S=C=NC(=O)c1ccccc1,Benzoyl isothiocyanate,NIST2DMolFile,3.0969999,532-55-8,22.215965,1,1,0,0,3,0,6,0,16,0,3,11,6,28.39036,1.7743975,0,0,8,0,0,5,0,1,1,0,1,2.2498667,-2.1544619,-0.64760727,0.69885695,2.1578016,-2.0578284,-0.53807992,0.80591482,2.2698042,-1.8355339,-0.40534985,0.85431087,2.4737487,8.8840351,2,0.18181819,6,16,3,11,0,2,0.18181819,7,0,8.1044483,6.466958,4.3867512,5.3973413,5.342535,3.4243939,2.1606836,3.1498299,0,0,0.84056902,7,0,-0.74674535,-0.38766268,0.080105148,1.9576809,-0.77216309,-0.26386139,0.16445385,2.0729899,-0.40182561,-0.18060237,0.23660798,2.26847,4.3845315,1.9863898,1.9863898,2.7365997,2.7365997,-3.1631417,0,5.5431228,4.523632,0,14,14,1,0,9.090909,4.7928996,2.8444445,6.4386897,3.2627115,1.8681309,1.9097807,2,0,1,0,2.0369999,-2.8998201,4.7342162,0,1,7,1,1,1,0,0,0,0.51533723,-0.51533723,0.55437028,0.51339728,79.042473,2.2085397,0,31.384512,0,12.949531,0,0,22.275568,0,5.6825762,0,13.566921,0,0.84132349,0.24848923,0.081185512,0.15867652,0.7515108,0.077491008,140.59367,41.525066,13.566921,26.516451,125.58505,12.949531,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,167.11012,0,0,0,167.11012,0,4,1,1,0,0,0.81818181,1.9296,0,19.204521,0,0,27.047791,16.78553,0,88.215919,0,45.192028,4.5799499,23.862217,16.78553,0,3.185575,0,88.215919,19.204521,45.192028,61.52,0.68403846,4.4594316,2.5454869,6.5837879,167.11012,188.15825,50.634007,0,0,0,81.251015,35.225098,50.634007,163.2,164,12,48 BrC(C(=O)OCC)CC,Butyric acid 2-bromo- ethyl ester (8CI),NIST2DMolFile,3.7639999,533-68-6,22.548723,1,1,0,0,1,0,0,0,20,0,1,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,3.3546181,-2.489382,-0.1572482,0.046805762,2.5230238,-2.5050373,-0.018586636,0.3098368,2.5668848,-2.2510068,0.066837795,0.33363873,2.7773933,16.189278,3,0.375,0,19,1,8,3,4,0.5,18,0,7.276021,7.2720213,4.4915638,4.5689139,4.2187438,3.9419539,2.1111369,2.1557951,1,1,1.0896026,6,0,-0.76673579,-0.31256559,-0.11319423,2.0794609,-0.89103973,-0.19135106,0.035414811,2.1279891,-0.51965052,-0.10547384,0.085007451,2.3271708,2.6456461,3.6219246,3.6219246,1.9183699,1.9183699,-1.8316996,0,0.95519626,3.8147554,0,14,14,1,0,9,4.8395061,3.5555556,10.64959,5.8561959,4.3949289,6.929565,2,0,1,0,2.2360001,-1.9484299,4.0457778,1,1,0,1,0,3,0,0,0,0.63506818,-0.63506818,0.4442825,0.47354588,74.625397,0,2.2522078,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.82243478,0.34438381,0.092711821,0.17756523,0.65561616,0.084853411,142.56093,59.695526,16.070677,30.779177,113.64458,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,173.3401,0,0,0,173.3401,0,3,1,0,0,0,0.33333334,1.723,0,7.7454643,39.142429,20.926258,0,0,0,0,18.868406,112.60612,3.9639001,34.862103,0,0,4.2803254,0,18.868406,28.671722,112.60612,26.299999,0.71696228,4,2.3553886,5.9909067,173.3401,168.83954,13.566921,0,0,0,142.56093,17.212255,13.566921,195.056,98,9,34 Oc1c(O)ccc(O)c1,1 2 4-Trihydroxybenzene,NIST2DMolFile,3.4400001,533-73-3,16.966759,1,1,0,0,3,0,6,0,15,3,6,9,6,22.828922,1.5219281,0,0,6,0,0,6,0,0,3,0,0,2.4091668,-2.1777191,-0.84046859,0.86198652,2.1618853,-1.9751706,-0.8077262,0.82625318,2.4333057,-1.871462,-0.66937333,1.0100399,2.4641297,6.5592418,0,0,6,15,0,9,0,0,0,9,0,6.8533711,4.5736914,3.2320509,3.8533711,4.1983771,2.4088542,1.7380339,2.4663265,0,0,0.90677625,5,0,-0.76466393,-0.49839714,0.2357932,1.9406345,-0.76689917,-0.34013391,0.1619553,2.1755888,-0.43462873,-0.27238119,0.32366648,2.2223458,2.6011615,6.8361859,1.2011604,0.3598105,0.3566812,-0.63720518,0,3.6016393,3.2407072,-0.025988791,8.5737782,14,1.1542991,0.015698489,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,3,3,1,0,1.017,-0.29903001,3.1494713,0,1,6,1,1,0,0,0,0,0.56536484,-0.56536484,0.27964118,0.33586022,31.616989,15.808495,8.458519,16.917038,0,0,0,0,0,0,40.700764,0,0,0,1,0.35859132,0,0,0.64140868,0,113.50181,40.700764,0,0,72.801041,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,113.50181,0,0,0,113.50181,0,3,0,1,0,0,0,0.80339998,76.155678,0,0,0,0,0,0,52.929554,0,15.730285,3.14364,0,76.155678,0,15.730285,0,52.929554,0,0,60.689999,0.7642045,4.1699252,2.0374763,6.0213828,113.50181,132.40642,0,0,0,0,72.801041,0,40.700764,126.111,84,10,42 OCC(N)CO,1 3-Propanediol 2-amino-,NIST2DMolFile,1.324,534-03-2,13.985137,1,1,0,0,3,0,0,0,15,3,6,6,3,23.319147,1.5546098,0,0,3,0,0,9,0,1,2,0,0,2.7541847,-2.5537486,-0.59539348,0.67824394,2.532409,-2.8089287,-0.67282534,0.56063658,2.3377519,-2.3135154,-0.49580055,0.75985497,2.7582965,9.1788626,2,0.40000001,0,14,0,5,4,2,0.40000001,14,0,4.9915638,3.4633412,1.9915638,1.9915638,2.8080604,1.7822855,0.81649661,0.81649661,0,0,0.93659961,4,0,-0.82363331,-0.37218493,0.14335854,1.9746674,-1.3634598,-0.48664144,0.019029446,1.8299549,-0.51883167,-0.2435431,0.19810104,2.1760466,4.6092114,5.2408023,1.6755722,-2.4993439,-0.95111269,0.69429088,0,0,2.2251124,0.97171128,14,5.464076,1.1373969,2.1255016,6,3.2,3,6,3.2,3,3.2,3,4,1,0,-1.893,1.12318,2.2278204,0,1,0,1,0,2,0,0,0,0.56476855,-0.56476855,0.36057806,0.38725996,0,0,0,6.6995511,44.116947,0,0,0,0,17.742489,0,27.133842,0,0,0.25542185,0.46896231,0.28355145,0.74457812,0.53103769,0.4610267,24.442041,44.876331,27.133842,71.250793,50.816502,44.116947,0.5,1,0,0,0,0,1,0,0,0,1,0,95.692833,0,0,0,95.692833,0,2,0,0,0,0,1,-1.7017,83.667641,0,3.9819686,41.852516,0,0,0,0,0,0,2.2147,0,50.770454,0,3.9819686,32.897186,0,41.852516,0,66.480003,0.85240519,3.321928,1.8256052,4.7600174,95.692833,87.591324,0,0,0,0,50.816502,0,44.876331,91.110001,31,4,20 ClCC(=O)CCl,2-Propanone 1 3-dichloro-,DSSTox2DMolFile,5.046,534-07-6,13.109172,1,1,0,0,1,0,0,0,10,0,1,6,4,18.464394,1.8464394,0,0,3,2,0,4,0,0,1,0,0,2.8371687,-2.2183759,-0.062722094,0.050804619,2.3537836,-2.3867097,0.123,0.48366216,2.2454014,-1.9756602,0.1057,0.42289889,2.6103387,6.1708279,2,0.40000001,0,9,1,5,4,2,0.40000001,8,0,4.9915638,4.5902486,1.9142135,1.9915638,2.8080604,2.5147984,0.70710677,0.81649661,0,0,1.1333731,4,0,-0.66529739,-0.22408383,-0.10919538,1.6904939,-0.91323471,-0.037,0.26422864,1.6915691,-0.43037924,-0.054299999,0.25039864,1.9602076,2.177537,2.5832748,2.5832748,1.5994048,1.5994048,-1.4461966,0,0.68986726,2.4451342,0,14,14,1,0,6,3.2,3,8.3286819,4.7741241,4.8010225,6.6270275,1,0,1,0,0.95300001,-1.45245,2.6946971,1,1,0,1,0,2,0,0,0,0.50383264,-0.50383264,0.36384681,0.58230799,0,0,0,44.697922,0,0,0,0,0,59.163895,0,0,13.566921,0,0.88446677,0.61936128,0.11553323,0.11553323,0.38063872,0,103.86182,72.730812,13.566921,13.566921,44.697922,0,0.5,1,0,0,0,0,1,0,0,0,1,0,117.42873,0,0,0,117.42873,0,2,1,0,0,0,1,1.0331,0,5.6876111,23.862217,38.366875,0,0,0,0,0,78.297287,2.6447001,23.862217,0,0,0,0,0,44.054485,78.297287,17.07,0.85240519,3.321928,1.8256052,4.7600174,117.42873,108.47089,13.566921,0,0,0,95.403297,8.458519,13.566921,126.96999,31,4,20 S=C(NC)NC,Urea 1 3-dimethyl-2-thio-,NIH3DMolFile,1.89,534-13-4,15.714344,1,1,0,0,1,0,0,0,14,2,3,6,2,22.548082,1.6105772,0,0,3,0,0,8,0,2,0,0,1,2.8371687,-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=[N+]([O-])c1c(O)c(C)cc([N+](=O)[O-])c1,Phenol 2-methyl-4 6-dinitro-,DSSTox2DMolFile,4.73,534-52-1,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.6951237,-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,-0.13589866,0.23495579,2.4308274,6.381186,5.4242725,3.0371063,1.8938674,1.7830603,-2.4994607,0,5.6409154,4.6533027,-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 BrC(C(=O)OCC)C,Propionic acid 2-bromo- ethyl ester (6CI 7CI 8CI),NIST2DMolFile,4.0570002,535-11-5,19.455137,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,3.2111959,-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 ClC(C(=O)OCC)C,Propionic acid 2-chloro- ethyl ester (8CI),NIST2DMolFile,2.569,535-13-7,18.585136,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,0,5,1,0,9,0,0,2,0,0,3.2111959,-2.4120705,-0.16193709,0.045932163,2.4604039,-2.4735608,-0.018608427,0.28256035,2.4281783,-2.1848195,0.066834502,0.25871772,2.6894312,13.132863,2,0.2857143,0,16,1,7,2,3,0.42857143,15,0,6.5689139,5.7348471,3.784457,3.8618073,3.6807392,2.9247093,1.5731322,1.6177903,1,1,0.92879939,5,0,-0.76259071,-0.31727329,-0.11406784,1.9639034,-0.8917889,-0.19136566,0.033476476,1.968767,-0.51441497,-0.10548701,0.065103039,2.1864922,2.6482902,3.697221,3.697221,1.3280777,1.3280777,-1.3233794,0,0.95521617,3.1650052,0,14,14,1,0,8,3.9375,3.6734693,8.5231724,4.2370524,3.9873793,4.5141411,2,0,1,0,1.416,-1.4184099,3.3216329,1,1,0,1,0,2,0,0,0,0.66768831,-0.66768831,0.42950752,0.44999439,58.816898,0,0,26.57822,0,14.708499,0,0,0,29.581947,0,0,13.566921,2.503756,0.78883117,0.31321213,0.11025721,0.21116884,0.68678784,0.10091162,114.97707,45.652622,16.070677,30.779177,100.10362,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.75624,0,0,0,145.75624,0,3,1,0,0,0,0.375,1.1768,0,7.7454643,39.587933,20.926258,0,0,0,0,0,105.80067,3.1947999,34.862103,0,0,4.7258277,0,0,28.671722,105.80067,26.299999,0.75787848,3.8073549,2.1893919,5.6363759,145.75624,137.28044,13.566921,0,0,0,114.97707,17.212255,13.566921,136.578,70,7,30 Clc1cc(C(=O)O)ccc1,Benzoic acid 3-chloro-,DSSTox2DMolFile,2.8699999,535-80-8,19.437965,1,1,0,0,2,0,6,0,15,2,4,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,0,2,0,0,2.3725212,-2.1479192,-0.64304781,0.68176633,2.1742885,-2.0971782,-0.50638771,0.83464181,2.3052204,-1.8344585,-0.43280208,0.88180405,2.4865718,6.8440351,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,5.7987566,3.809401,4.5604777,4.6983771,3.0660448,2.0713673,2.9663265,0,0,0.9309895,5,0,-0.72900146,-0.43583646,0.10624923,1.9514199,-0.85408491,-0.29807609,0.28461635,2.0890303,-0.40247965,-0.21411218,0.31775054,2.255559,2.5388846,4.4917402,1.6644406,1.7808043,2.0702224,-2.2093952,0,4.4367032,3.8619156,-0.99526596,4.6772904,14,1.0305203,3.1912587,8.1000004,3.4082839,2.2857144,6.5776882,2.6963224,1.7697511,1.7735568,2,1,1,0,2.2119999,-2.0885701,3.9296601,0,1,6,1,1,1,0,0,0,0.48314044,-0.48314044,0.67117578,0.53113079,63.233978,6.7282863,0,0,0,0,14.708499,0,29.581947,13.566921,0,0,13.566921,0,0.80001336,0.40113991,0.095956229,0.19998664,0.59886009,0.1040304,113.11113,56.71579,13.566921,28.275419,84.670761,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.38655,0,0,0,141.38655,0,3,0,1,0,0,0,2.0381999,0,7.7454643,0,25.385227,27.047791,0,3.5006065,70.572739,0,39.148643,3.84113,23.862217,0,25.385227,6.6861815,0,70.572739,7.7454643,39.148643,37.299999,0.72192812,4.321928,2.2245147,6.3255587,141.38655,162.76015,0,0,0,0,99.544212,14.708499,27.133842,156.56799,117,11,46 C(#C)c1ccccc1,ethynylbenzene,NIST3DMolFile,2.8599999,536-74-3,18.080757,1,1,0,0,0,0,6,0,14,0,0,8,8,13.793194,0.98522812,0,0,8,0,0,6,0,0,0,0,0,2.2032294,-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=C(OCCCC)/C=C/c1ccccc1,2-Propenoic acid 3-phenyl- butyl ester,NIH3DMolFile,4.5300002,538-65-8,35.152687,0,0,1,2,1,0,6,0,31,0,1,15,12,39.474369,1.2733668,0,0,13,0,0,16,0,0,2,0,0,1.9833672,-2.5679178,-0.60963255,0.61803633,2.5311239,-2.4942007,-0.53557128,0.67619312,2.6383069,-2.3316748,-0.43822631,0.78247738,2.7670381,20.365313,5,0.33333334,6,31,2,15,4,6,0.40000001,23,0,10.932875,8.979269,8.1627722,9.2257681,7.3256984,5.2253976,4.5284739,5.8400998,0,0,0.7275393,11,0,-0.78533721,-0.38895953,0.078587137,2.2370481,-0.84420997,-0.26386139,0.13801759,2.3395133,-0.52830964,-0.20327914,0.19305076,2.5025868,2.4512699,4.5433102,4.5433102,3.4690394,3.4690394,-3.3715017,0,5.1451168,6.1088924,0,14,14,1,0,13.066667,8.1868515,6.2222223,9.7305098,5.9557018,4.4402061,3.8634677,2,0,1,0,3.888,-3.3166299,6.2458653,0,1,7,1,1,5,0,0,0,0.55720276,-0.55720276,0.53105998,0.53489202,158.08495,15.808495,0,22.058474,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.8642481,0.070879899,0.070879899,0.1357519,0.92912012,0.064871997,195.95192,16.070677,16.070677,30.779177,210.66042,14.708499,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,226.73109,0,0,0,226.73109,0,6,0,1,0,0,0.73333335,3.0431001,0,7.7454643,34.862103,20.926258,3.185575,0,0,105.85911,55.379993,33.326015,6.1343002,34.862103,0,0,3.185575,0,143.59592,46.314907,33.326015,26.299999,0.56650949,4.9068904,3.2222385,7.4531412,226.73109,258.59906,13.566921,0,0,0,195.95192,17.212255,13.566921,204.269,458,15,64 C(CCc1ccccc1)CC,Benzene pentyl-,DSSTox2DMolFile,4.79,538-68-1,30.028688,0,0,1,2,0,0,6,0,27,0,0,11,11,26.328215,0.97511905,0,0,11,0,0,16,0,0,0,0,0,1.9786843,-2.6314707,-0.56057721,0.6189782,2.5663245,-2.484081,-0.45677811,0.72021872,2.7192802,-2.3787842,-0.42651403,0.75960541,2.8226993,17.491312,4,0.36363637,6,27,0,11,5,4,0.36363637,21,0,7.9413114,7.2151785,7.2151785,7.9413114,5.4318519,4.471344,4.471344,5.4318519,0,0,0.6482805,8,0,-0.79830235,-0.35526094,0.06555295,2.3318396,-0.69229889,-0.23566537,0.14700268,2.4762506,-0.53094578,-0.1920602,0.1693062,2.5863726,0,1.6476337,1.6476337,4.3938599,4.3938599,-4.7376065,0,3.0649538,4.9002833,0,14,14,1,0,9.090909,5.625,3.7869823,7.1800485,4.3262544,2.8439281,2.8238833,0,0,1,0,4.8594999,-3.9196801,5.0363464,0,1,6,1,1,4,0,0,0,0.031385761,-0.031385761,0.83965296,0.70692968,92.642426,0,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.467246,0,0,0.532754,0,173.89345,81.251015,0,0,92.642426,0,0.5,1,0,0,0,0,1,0,0,0,1,0,173.89345,0,0,0,173.89345,0,4,0,1,0,0,1,3.41927,0,0,0,0,3.185575,18.868406,0,88.215919,56.605217,33.326015,4.9671001,0,0,0,3.185575,0,163.68954,0,33.326015,0,0.68403846,4.4594316,2.7664804,6.5423551,173.89345,203.80222,0,0,0,0,173.89345,0,0,148.24899,182,10,46 BrCCC(=O)OCC,Propionic acid 3-bromo- ethyl ester (8CI),NIST2DMolFile,3.1259999,539-74-2,19.455137,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,2.954385,-2.4165514,-0.16950592,0.050428405,2.4512236,-2.4518547,-0.018776277,0.41413617,2.4443617,-2.1850891,0.066795431,0.43501258,2.6961176,14.002863,3,0.42857143,0,16,1,7,3,4,0.5714286,15,0,6.4057775,6.4017777,3.6213202,3.6986706,3.8080604,3.6463137,1.5606601,1.615355,0,0,1.1439999,6,0,-0.76360351,-0.32391396,-0.1095716,1.9586625,-0.84572917,-0.19147345,0.072897986,1.9837396,-0.51402301,-0.10549837,0.16317803,2.1974256,2.6964445,3.9337697,3.9337697,1.5403162,1.5403162,-1.490036,0,0.95512295,3.3603599,0,14,14,1,0,8,5.1428571,5,9.6806507,6.4082956,6.3900256,7.7545586,2,0,1,0,1.248,-1.30137,3.5913706,1,1,0,1,0,3,0,0,0,0.64577192,-0.64577192,0.42237949,0.46662989,29.408449,15.852162,15.808495,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.80461586,0.37894318,0.10201557,0.19538413,0.62105685,0.09336856,126.75243,59.695526,16.070677,30.779177,97.836082,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,157.5316,0,0,0,157.5316,0,3,1,0,0,0,0.625,1.3345,0,7.7454643,34.862103,39.664192,0,0,0,0,18.868406,79.280106,3.5044,34.862103,0,0,0,0,18.868406,47.409657,79.280106,26.299999,0.75787848,3.8073549,2.3636982,5.61204,157.5316,150.31207,13.566921,0,0,0,126.75243,17.212255,13.566921,181.02899,75,6,28 O=C(OCC)CCCC,Valeric acid ethyl ester (8CI),NIST2DMolFile,2.642,539-82-2,23.259102,1,0,0,1,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,2.978435,-2.5717468,-0.14592341,0.049737621,2.5542312,-2.480463,-0.018775692,0.123,2.6768343,-2.3358912,0.066795431,0.1057,2.7890866,18.178898,4,0.5,0,22,1,8,4,5,0.625,21,0,7.112884,6.1449237,5.3284273,5.4057775,4.3080606,3.4646904,2.767767,2.8224618,0,0,0.74680591,7,0,-0.78860307,-0.30057785,-0.11026238,2.1718643,-0.84522861,-0.19145405,-0.037,2.2465861,-0.52929485,-0.10547648,-0.054299999,2.3800611,2.4038815,3.7195826,3.7195826,1.7548298,1.7548298,-1.4239357,0,0.95508999,3.6691339,0,14,14,1,0,9,6.125,5.8775511,8.0597343,5.4008284,5.1055713,4.8365822,2,0,1,0,1.885,-1.56549,3.7743361,0,1,0,1,0,4,0,0,0,0.56559962,-0.56559962,0.48065004,0.53281057,90.433891,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.33333334,1.7397,0,7.7454643,34.862103,20.926258,0,0,0,0,56.605217,66.652031,3.6157999,34.862103,0,0,0,0,56.605217,28.671722,66.652031,26.299999,0.71696228,4,2.5821123,5.9549446,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,130.187,108,7,32 O=C(OCC)CCC(=O)C,Pentanoic acid 4-oxo- ethyl ester,NIST2DMolFile,1.6,539-88-8,22.727516,1,0,0,1,2,0,0,0,22,0,2,10,5,30.681574,1.394617,0,0,7,0,0,12,0,0,3,0,0,3.1530261,-2.447552,-0.23036388,0.056303322,2.5148158,-2.4682975,-0.089663692,0.123,2.5209391,-2.2253411,0.047343146,0.1057,2.7397435,16.950483,4,0.44444445,0,21,2,9,4,5,0.55555558,19,0,7.9831276,6.346065,5.1213202,5.276021,4.6639023,3.3152611,2.4142137,2.6009536,0,0,0.81271738,7,0,-0.7636869,-0.38235292,-0.10369667,2.1237624,-0.84575939,-0.26871416,-0.037,2.1261163,-0.51455706,-0.13105834,-0.054299999,2.3358221,4.004261,5.6215563,5.6215563,0.68708634,0.68708634,-1.026087,0,1.6449584,3.7720296,0,14,14,1,0,10,5.7600002,7,8.1884441,4.5998402,5.4759998,3.7665534,3,0,1,0,0.257,-0.42846999,3.856884,0,1,0,1,0,4,0,0,0,0.86161149,-0.86161149,0.31603792,0.34974983,29.408449,45.216946,15.808495,30.516994,0,14.708499,0,0,0,0,0,0,27.133842,2.503756,0.73171866,0.17929909,0.17929909,0.26828134,0.82070088,0.088982262,120.95088,29.637598,29.637598,44.346096,135.65938,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.29698,0,0,0,165.29698,0,4,1,0,0,0,0.30000001,0.91869998,0,13.433075,58.724319,20.926258,0,0,0,0,37.736813,66.652031,3.6547999,58.724319,0,0,0,0,37.736813,34.359333,66.652031,43.369999,0.68007702,4.1699252,2.6548586,6.2750516,165.29698,162.50914,27.133842,0,0,0,112.49236,25.670774,27.133842,144.17,143,8,38 O=C(OCC(C)C)CC,Propanoic acid 2-methylpropyl ester,NIST2DMolFile,2.3069999,540-42-1,23.259102,1,1,0,0,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,3.0821178,-2.5970795,-0.14471079,0.050003666,2.5685351,-2.5698855,-0.018457362,0.123,2.6200571,-2.3625674,0.066802233,0.1057,2.8021111,18.178898,3,0.375,0,22,1,8,3,4,0.5,21,0,7.276021,6.3080606,5.4915638,5.5689139,4.1639023,3.3205323,2.6236091,2.678304,0,0,0.74680591,6,0,-0.78279364,-0.27842495,-0.10999633,2.1910825,-0.848979,-0.18562816,-0.037,2.2343018,-0.53072959,-0.104896,-0.054299999,2.3984225,2.4095576,3.7593608,3.7593608,1.2360618,1.2360618,-1.2247421,0,0.95507437,3.6691318,0,14,14,1,0,9,4.8395061,5.8775511,8.0597343,4.2673211,5.1055713,3.821497,2,0,1,0,1.973,-0.93858999,3.7405605,0,1,0,1,0,3,0,0,0,0.56560189,-0.56560189,0.4806484,0.53281236,90.433891,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.55555558,1.5956,0,7.7454643,34.862103,20.926258,4.4107962,0,0,0,18.868406,99.978043,3.6087999,34.862103,0,4.4107962,0,0,18.868406,28.671722,99.978043,26.299999,0.71696228,4,2.4643669,5.9662862,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,130.187,104,7,34 BrCCO,2-Bromo-1-ethanol,DSSTox2DMolFile,2.154,540-51-2,10.705965,1,1,0,0,1,0,0,0,9,1,2,4,3,14.919684,1.6577427,0,1,2,0,0,5,0,0,1,0,0,1.9747449,-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,-0.2819787,0.0051320414,1.5964917,-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,-4.5830357e-006,12.338844,14,1.0000609,2.7322506e-006,4,3,4,7.585433,7.2991118,13.746187,13.841731,1,1,1,0,0.35600001,-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=C(OC(C)(C)C)C,Acetic acid 1 1-dimethylethyl ester,DSSTox2DMolFile,1.51,540-88-5,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,3.4196143,-2.6001346,0.025727678,0.033023227,2.5884993,-2.5892203,0.123,0.123,2.6174021,-2.3687744,0.1057,0.1057,2.8185947,15.992484,0,0,0,19,1,7,2,2,0.2857143,18,0,6.7844572,5.8164964,5,5.0773501,3.4165022,2.6123724,2,2.0773504,0,0,0.76013976,4,0,-0.7756623,-0.13427232,-0.12699807,2.168673,-0.84547138,-0.11024055,-0.037,2.2081313,-0.52534151,-0.054299999,-0.054299999,2.3764284,2.4234824,3.5924439,3.5924439,1.001407,1.001407,-1.0112896,0,0.95518959,3.2147615,0,14,14,1,0,8,2.52,7.1999998,7.054143,2.1768301,6.10812,1.9194587,2,0,1,0,1.395,-0.98769999,3.2173283,0,1,0,1,0,1,0,0,0,0.5704484,-0.5704484,0.47724909,0.53680319,88.225349,0,29.408449,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.7926113,0.1082835,0.1082835,0.20738871,0.89171648,0.099105209,117.6338,16.070677,16.070677,30.779177,132.3423,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,148.41298,0,0,0,148.41298,0,2,0,0,0,0,0.625,1.348,0,7.7454643,34.862103,0,0,0,0,0,0,133.30406,3.1519001,34.862103,0,0,0,0,0,7.7454643,133.30406,26.299999,0.75787848,3.8073549,1.9505627,5.6538725,148.41298,136.90114,13.566921,0,0,0,117.6338,17.212255,13.566921,116.16,66,5,34 O=C(N)CC(C)C,3-methylbutanamide,NIH3DMolFile,1.34,541-46-8,18.036722,1,1,0,0,1,0,0,0,18,1,2,7,4,25.395262,1.4108479,0,0,5,0,0,11,0,1,1,0,0,2.9953787,-2.5976653,-0.16838683,0.25836006,2.5750175,-2.601311,-0.08295463,0.27351412,2.6588666,-2.3587162,-0.051967692,0.27874291,2.815748,12.323277,2,0.33333334,0,17,1,6,3,2,0.33333334,16,0,5.8618073,4.7700558,3.784457,3.8618073,3.1258976,2.4093015,1.9165022,1.9711971,0,0,0.76604795,4,0,-0.82314771,-0.22375907,0.01656789,2.1214559,-1.3703642,-0.12595738,0.025694955,2.1749282,-0.53004867,-0.11827206,0.021916015,2.3370402,1.9925356,5.9074001,1.3680102,0.70397311,0.70397311,-0.64317209,0,1.0134264,2.9200294,0,14,14,1,0,7,3.0612245,6,5.5470357,2.3159301,4.3067985,1.8352209,2,2,1,0,0.46200001,-1.10867,2.9286809,0,1,0,1,0,2,0,0,0,0.37576172,-0.37576172,0.72865504,0.71484798,61.02544,15.808495,0,0,0,12.949531,0,0,0,17.742489,0,0,13.566921,0,0.78102386,0.25855699,0.11203732,0.21897615,0.74144298,0.10693884,94.576424,31.30941,13.566921,26.516451,89.783463,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,121.09287,0,0,0,121.09287,0,2,0,0,0,0,0.14285715,0.51779997,32.897186,5.2587838,23.862217,0,4.4107962,0,0,0,18.868406,66.652031,2.8649399,23.862217,0,4.4107962,0,32.897186,18.868406,5.2587838,66.652031,43.09,0.80309099,3.5849626,1.956067,5.2303886,121.09287,117.56574,13.566921,0,0,17.742489,76.833931,12.949531,31.30941,101.14899,48,4,26 Clc1cc(Cl)ccc1,Benzene 1 3-dichloro-,DSSTox2DMolFile,3.5599999,541-73-1,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.3050578,-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 N#CCCC(C)C,Pentanenitrile 4-methyl-,NIST2DMolFile,2.214,542-54-1,18.994722,1,1,0,0,1,0,0,0,18,0,1,7,5,21.495127,1.1941737,0,0,6,0,0,11,0,1,0,0,0,2.7025626,-2.6374238,-0.16091108,0.16383928,2.5909853,-2.5133424,-0.055432681,0.2462709,2.7154119,-2.3959093,-0.0079770731,0.29464957,2.8329489,12.685277,2,0.33333334,0,17,0,6,4,3,0.5,16,1,5.6986704,4.9387774,4.4915638,4.6986704,3.2700555,2.6401091,2.4165022,2.5629489,0,0,0.66716689,5,0,-0.79711485,-0.2217292,-0.055968996,2.1442568,-0.67637587,-0.12020522,0.028709896,2.2615325,-0.53319275,-0.095382117,0.024203449,2.3549252,1.8655987,2.2622743,2.2622743,1.9944794,1.9944794,-1.4984668,0,1.0982976,3.0358834,0,14,14,1,0,7,4.1666665,6,5.518528,3.1326613,4.2746878,2.4696684,1,0,1,0,1.6210001,-1.7227,3.1558034,0,1,0,1,0,3,0,0,0,0.19586289,-0.19586289,0.53816843,1,76.833931,20.299505,15.808495,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.13576591,0,0,0.86423409,0,130.68442,17.742489,0,0,112.94193,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.68442,0,0,0,130.68442,0,3,0,0,0,0,0,1.946184,0,0,0,47.661102,4.4107962,0,0,0,37.736813,66.652031,2.9684999,0,31.059357,4.4107962,16.601746,0,37.736813,0,66.652031,23.790001,0.80309099,3.5849626,2.2125823,5.195847,130.68442,129.0127,17.742489,0,0,0,92.642426,20.299505,17.742489,97.160995,52,4,24 O=COCC(C)C,Formic acid 2-methylpropyl ester,NIST2DMolFile,1.692,542-55-2,17.07193,1,1,0,0,1,0,0,0,17,0,1,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.6963134,-2.5911899,-0.16478212,0.04565407,2.558151,-2.5585816,-0.054140024,0.123,2.6152847,-2.3570817,0.051928848,0.10644837,2.7913036,13.80607,2,0.33333334,0,16,1,6,3,3,0.5,15,0,5.6986704,4.6783037,3.8618073,3.9915638,3.2700555,2.3230286,1.5629488,1.5629488,0,0,0.77764767,5,0,-0.78272712,-0.28136942,-0.11434593,2.061672,-0.84846866,-0.22022922,-0.037,2.1121433,-0.52975392,-0.11604419,-0.054299999,2.2675869,2.3016748,3.2737808,3.2737808,0.85742265,0.85742265,-0.76654887,0,0.95524836,2.7603838,0,14,14,1,0,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,2,0,1,0,1.475,-0.62573999,2.8369064,0,1,0,1,0,2,0,0,0,0.54726964,-0.54726964,0.65724534,0.53730655,61.02544,0,0,22.058474,0,0,28.308455,0,0,0,0,0,16.070677,0,0.65182745,0.12608106,0.12608106,0.34817255,0.87391895,0.22209147,83.083916,16.070677,16.070677,44.379131,111.39236,28.308455,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.71428573,0.8154,0,0,57.065178,20.926258,4.4107962,0,0,0,0,66.652031,2.6854,34.862103,0,4.4107962,0,0,0,20.926258,88.855103,26.299999,0.80309099,3.5849626,2.2125823,5.195847,127.46304,118.37366,13.566921,0,0,0,83.083916,30.81221,13.566921,102.133,52,4,24 S=C=NCC,Isothiocyanic acid ethyl ester,NIST2DMolFile,4.6269999,542-85-8,12.613965,1,1,0,0,2,0,0,0,10,0,2,5,2,16.854753,1.6854753,0,0,3,0,0,5,0,1,0,0,1,2.3488734,-2.3298819,-0.028414689,0.051266536,2.3129537,-2.3037872,0.123,0.31758499,2.3555224,-2.1028473,0.1057,0.42612305,2.5398281,7.9260349,1,0.25,0,9,2,4,2,1,0.25,7,0,4.1213202,3.8790653,2.2071068,2.4142137,2.4142137,1.8593137,0.70710677,0.70710677,0,0,0.85141522,4,0,-0.76955086,-0.22315982,-0.10873347,1.6207193,-0.78061461,-0.037,0.059905555,1.6991999,-0.50687546,-0.054299999,0.24597338,1.878531,3.2173843,1.1471314,1.1471314,1.0220883,1.0220912,-1.2419418,0,1.384691,2.3624043,6.8213308e-006,14,12.166128,1.000088,4.0666509e-006,5,4,4,4.8612957,3.855104,3.8031838,3.7481601,1,0,1,0,1.874,-1.07182,2.584744,0,1,1,1,0,1,0,0,0,0.32440248,-0.32440248,0.49562648,0.74311149,29.408449,0,20.299505,31.384512,0,0,0,0,22.275568,0,0,5.6825762,0,0,0.94789046,0.2563777,0.052109528,0.052109528,0.7436223,0,103.36803,27.958143,5.6825762,5.6825762,81.092468,0,0.5,1,0,0,0,0,1,0,0,0,1,0,109.05061,0,0,0,109.05061,0,2,1,0,0,0,0,1.1091,0,13.945737,0,18.439579,0,16.78553,0,0,0,78.518044,2.5567999,0,16.78553,0,0,0,0,32.385315,78.518044,44.450001,0.90438145,3,1.8464394,4.1464396,109.05061,96.434738,37.067089,0,0,0,49.707954,22.275568,37.067089,87.146004,20,2,14 OC(CCCCC)C,2-Heptanol,DougDB3DMolFile,2.53,543-49-7,23.790688,1,0,0,1,1,0,0,0,24,1,2,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,1,0,0,2.7158427,-2.6749933,-0.14871497,0.22075211,2.6231737,-2.5867326,-0.10049767,0.24262203,2.7525265,-2.4306149,-0.064704493,0.29532063,2.8663771,17.491312,4,0.5714286,0,23,0,7,6,4,0.5714286,23,0,6.4057775,5.8529911,5.4057775,5.4057775,3.7700555,3.4509041,3.1927054,3.1927054,1,1,0.69128907,6,0,-0.80452377,-0.20403086,-0.053442288,2.2956748,-0.87463099,-0.12392839,-0.027419746,2.4056103,-0.53119892,-0.10773256,0.017031068,2.5042541,1.3468395,2.3757024,1.3106616,2.1939678,2.1939678,-1.3749934,0,0,3.530627,0,14,14,1,0,8,5.1428571,7.1999998,8,5.1428571,7.1999998,5.1428571,1,1,1,0,2.339,-1.78985,3.6139538,0,1,0,1,0,4,0,0,0,0.22314917,-0.22314917,0.68159413,1,122.05088,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,0,0,0,0,1,1.9475,25.385227,0,6.4686494,0,0,0,0,0,75.473625,66.652031,3.5822799,0,25.385227,0,6.4686494,0,75.473625,0,66.652031,20.23,0.75787848,3.8073549,2.4620872,5.5870352,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,116.20399,79,5,28 ClCCCCCC,1-chlorohexane,NIST2DMolFile,3.78,544-10-5,21.40831,1,0,0,1,0,0,0,0,20,0,0,7,7,22.823071,1.1411536,0,0,6,1,0,13,0,0,0,0,0,2.4474728,-2.6472292,-0.038340181,0.037846826,2.5881066,-2.5007851,0.123,0.36013809,2.7437556,-2.3974283,0.1057,0.31526914,2.8406639,14.631691,4,0.66666669,0,19,0,6,6,4,0.66666669,19,0,5.5355339,5.6694274,4.5355339,4.5355339,3.4142137,3.5088904,2.7071068,2.7071068,0,0,0.77875072,6,0,-0.79894561,-0.19708736,-0.12215318,2.1793516,-0.75844145,-0.037,0.13711183,2.3269916,-0.53099728,-0.054299999,0.12915,2.4015272,0.36389136,1.0630265,1.0630265,3.0070896,3.0070896,-2.0296121,0,0,3.3007698,0,14,14,1,0,7,6,6,8.6319275,7.6868,8.011301,9.4788427,0,0,1,0,3.125,-2.43046,3.5109375,1,1,0,1,0,4,0,0,0,0.11371323,-0.11371323,0.83426195,1,92.642426,18.119701,0,0,0,0,0,0,0,29.581947,0,0,0,0,1,0.21078159,0,0,0.78921843,0,140.34407,29.581947,0,0,110.76213,0,0.5,1,0,0,0,0,1,0,0,0,1,0,140.34407,0,0,0,140.34407,0,3,1,0,0,0,1,2.8055,0,0,0,19.183437,0,0,0,0,75.473625,72.474655,3.4862001,0,0,0,0,0,75.473625,19.183437,72.474655,0,0.80309099,3.5849626,2.398303,5.1689868,140.34407,138.06601,0,0,0,0,140.34407,0,0,120.62299,56,4,22 N#CCCCC#N,1 3-Trimethylenedinitrile,Chemidplus3DMolFile,1.363,544-13-8,15.000758,1,0,0,1,2,0,0,0,13,0,2,7,3,18.986301,1.4604846,0,0,5,0,0,6,0,2,0,0,0,2.4903231,-2.4412386,-0.52455771,0.40504166,2.4777305,-2.3314488,-0.40623137,0.49041417,2.5878346,-2.2341633,-0.23361063,0.66636384,2.6883414,7.8792419,2,0.33333334,0,12,0,6,4,4,0.66666669,10,2,5.5355339,4.0157475,3.1213202,3.5355339,3.4142137,2.1543205,1.7071068,2,0,0,0.73184276,6,0,-0.73626781,-0.42316151,0.08677081,1.8821995,-0.62106806,-0.30743313,0.18290217,1.9784784,-0.51820379,-0.17397524,0.25585076,2.0859182,3.6986861,3.9876342,3.9876342,0.39650947,0.39650947,-0.85939044,0,2.1965988,2.7212374,0,14,14,1,0,7,6,6,4.2618241,3.2904346,2.911104,2.0033219,2,0,1,0,-0.116,-0.31088999,2.8707137,0,1,0,1,0,4,0,0,0,0.39172497,-0.39172497,0.2719067,0.5,15.808495,40.59901,31.616989,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.28730571,0,0,0.71269429,0,123.50948,35.484978,0,0,88.024498,0,0.5,1,0,0,0,0,1,0,0,0,1,0,123.50948,0,0,0,123.50948,0,3,0,0,0,0,0,1.203868,0,0,0,95.322205,0,0,0,0,56.605217,0,2.5077,0,62.118713,0,33.203491,0,56.605217,0,0,47.580002,0.80309099,3.5849626,2.398303,5.1689868,123.50948,120.33869,35.484978,0,0,0,47.425484,40.59901,35.484978,94.116997,56,4,22 ClC(Cl)(Cl)C#N,Acetonitrile trichloro-,DSSTox2DMolFile,4.8829999,545-06-2,11.16,1,1,0,0,1,0,0,0,6,0,1,6,3,8.7548876,1.4591479,0,0,2,3,0,0,0,1,0,0,0,3.2387245,-1.9039247,-0.23509984,0.10625174,2.1547878,-1.9235406,0.26586121,0.68949997,2.2274532,-1.6281509,0.32291272,0.66382134,2.4288487,1.92,0,0,0,5,0,5,2,1,0.2,4,1,5.2071066,4.8488936,1,1.2071068,2.5606601,2.1744468,0.25,0.35355338,0,0,1.2935308,3,0,-0.56794506,-0.31011632,-0.10315665,1.3520828,-0.71914262,0.10430472,0.52950001,1.5755019,-0.34154904,0.23607537,0.46092716,1.6914414,2.3045566,0,0,2.7254403,2.7254403,-2.5036063,0,1.0983232,2.4322214,0,14,14,1,0,6,1.6326531,5.3333335,9.5502424,2.8704195,10.319152,4.5688672,1,0,1,0,1.28608,-2.37567,2.5578661,1,1,0,1,0,0,0,0,0,0.39563531,-0.39563531,0.70043874,0.48558277,0,0,20.299505,0,0,0,0,0,88.745842,0,17.742489,0,0,0,1,0.83989388,0,0,0.16010611,0,126.78783,106.48833,0,0,20.299505,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,126.78783,0,0,0,126.78783,0,2,1,0,0,0,0,1.8801841,0,0,0,47.661102,0,0,0,0,0,117.44593,2.5903001,0,31.059357,0,16.601746,0,0,0,117.44593,23.790001,0.85240519,3.321928,1.5058231,4.7979026,126.78783,111.62315,17.742489,0,0,0,88.745842,20.299505,17.742489,144.388,28,3,24 S=C=Nc1c2c(ccc1)cccc2,Isothiocyanic acid 1-naphthyl ester,DSSTox2DMolFile,5.1370001,551-06-4,28.027552,0,0,1,1,2,0,10,0,20,0,2,13,10,28.73333,1.4366665,0,0,11,0,0,7,0,1,0,0,1,1.971653,-2.2048883,-0.62023985,0.68199617,2.1643879,-1.9764673,-0.50586557,0.83928972,2.4087036,-1.8503945,-0.43567294,0.9015823,2.528018,10.112449,1,0.071428575,11,21,2,14,0,1,0.071428575,8,0,9.0960121,7.7134104,6.0414519,7.388905,6.4150147,4.3809533,3.3213673,4.7996597,0,0,0.77927709,7,0,-0.74640578,-0.39132756,0.083422624,2.1718445,-0.63091379,-0.24650161,0.20859478,2.3989923,-0.40074658,-0.18752345,0.2901473,2.5215802,3.1343746,2.1751142,2.1751142,3.4793024,3.4793024,-3.8824286,0,6.8581519,5.543601,0,14,14,1,0,9.5510206,4.4814816,2.0833333,6.7601585,3.0701983,1.3879393,1.5965406,1,0,1,0,4.4070001,-4.4463501,5.7633424,0,1,12,1,2,1,0,0,0,0.29341027,-0.29341027,0.54926503,0.73502898,115.07654,6.6995511,0,31.384512,0,0,0,0,22.275568,0,0,5.6825762,0,0,0.96862513,0.15436362,0.031374864,0.031374864,0.84563637,0,175.43617,27.958143,5.6825762,5.6825762,153.1606,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,181.11874,0,0,0,181.11874,0,4,1,2,0,0,0,3.5741,0,13.945737,0,0,0,16.78553,0,128.64822,0,47.948776,5.8635001,0,16.78553,0,0,7.9026761,123.50229,13.945737,45.192028,44.450001,0.64772749,4.8073549,2.525754,7.1039762,181.11874,228.66577,37.067089,0,0,0,121.77609,22.275568,37.067089,185.25,236,18,64 O=C(C)c1c(O)cc(OC)cc1,Ethanone 1-(2-hydroxy-4-methoxyphenyl)- (9CI),DSSTox2DMolFile,3.55,552-41-0,24.913931,1,1,0,0,3,0,6,0,22,1,4,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.4564517,-2.2732728,-0.55807924,0.47151843,2.2951665,-2.2526746,-0.49609596,0.57986361,2.4181702,-1.9922789,-0.33806309,0.67477202,2.5800035,13.80607,2,0.16666667,6,22,1,12,1,2,0.16666667,15,0,9.1378279,6.9957609,5.7320509,6.4307213,5.6470656,3.5281372,2.4880338,3.3770101,0,0,0.81482613,7,0,-0.78863627,-0.44953576,-0.050972678,2.1485205,-0.88679284,-0.32996961,0.10873089,2.2930777,-0.48347151,-0.19668265,0.12060732,2.4282708,3.3518963,6.041173,3.9645855,1.5758235,1.4789817,-1.7840391,0,4.3750477,4.5378799,-0.36379471,7.2427411,14,1.9262408,0.26960596,10.083333,4.296875,2.4930749,7.4624853,3.0831981,1.7456119,1.9173599,3,1,1,0,1.442,-1.3855799,4.5349331,0,1,6,1,1,2,0,0,0,0.80866718,-0.80866718,0.22400774,0.40513271,31.616989,55.884003,8.458519,44.116947,0,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.90530735,0.17463255,0.09469267,0.09469267,0.82536745,0,153.64339,29.637598,16.070677,16.070677,140.07646,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,1,1,0,0,0.75,1.6034,36.385113,5.6876111,0,0,27.047791,35.383869,0,52.929554,0,43.81287,4.4663301,23.862217,36.385113,0,13.672431,0,52.929554,5.6876111,68.709885,46.529999,0.65002245,4.5849624,2.5231271,6.8557639,169.71407,191.5697,16.070677,0,0,0,131.61794,8.458519,29.637598,166.17599,197,16,56 O=[N+]([O-])c1c(C=O)cccc1,Benzaldehyde 2-nitro-,DSSTox2DMolFile,3.1700001,552-89-6,19.159966,1,1,0,0,1,0,6,0,16,0,1,11,7,27.983988,1.7489992,0,0,7,0,0,5,0,1,3,0,0,2.4933391,-2.1272621,-0.52331322,0.59501344,2.2477,-2.0758796,-0.4264358,0.68886894,2.3248322,-1.8701819,-0.39967665,0.72628814,2.4953113,7.6800351,2,0.18181819,6,16,2,11,0,2,0.18181819,8,0,8.2675848,5.5587096,3.8867514,4.6902347,5.2532187,2.9404829,2.1160254,3.0580783,0,0,0.89277524,5,0,-0.72935277,-0.41831297,0.063181855,2.0459001,-0.80995154,-0.22250593,0.14199106,2.1335142,-0.49103352,-0.18292029,0.1767,2.298157,4.4303832,3.4891787,3.4891787,1.9523371,1.9523371,-2.2831736,0,5.1587167,3.8964326,0,14,14,1,0,9.090909,4.1326532,2.2145329,5.8284721,2.5151832,1.2854087,1.3326977,4,0,1,0,1.766,-2.1812201,3.855056,1,1,6,1,1,2,0,0,0,0.799519,-0.799519,0.36403009,0.35387009,47.425484,19.836529,2.2085397,0,22.058474,6.6995511,0,0,0,0,0,0,47.497971,0,0.47671857,0.32593903,0.32593903,0.5232814,0.674061,0.1973424,69.470551,47.497971,47.497971,76.255997,98.228577,28.758026,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.4073,0,7.0856161,20.14522,50.935009,27.047791,0,0,70.572739,0,2.7567475,3.8483901,30.947832,0,50.935009,3.185575,2.7567475,70.572739,0,20.14522,62.889999,0.68403846,4.4594316,2.2482128,6.6247077,145.72655,163.62573,13.566921,0,0,0,76.170105,55.989521,13.566921,151.121,150,14,50 Clc1c(N)ccc(Cl)c1,Benzenamine 2 4-dichloro-,DSSTox2DMolFile,3.5599999,554-00-7,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-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,-0.12470915,0.38189355,2.2472665,1.6469971,2.9961879,0.5755747,2.4983571,2.4983571,-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 O=C(OC)CC,Propanoic acid methyl ester,DSSTox2DMolFile,1.391,554-12-1,13.978344,1,1,0,0,1,0,0,0,14,0,1,6,3,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.8371687,-2.3737326,-0.15759876,0.052962035,2.4097967,-2.3660007,-0.025771758,0.123,2.4632862,-2.1548934,0.064731292,0.1057,2.6297925,11.619656,1,0.2,0,13,1,5,2,2,0.40000001,12,0,4.9915638,4.0236034,3.2071068,3.284457,2.8080604,1.8771567,1.0606601,1.115355,0,0,0.80165303,4,0,-0.75041252,-0.32640257,-0.10703797,1.8433318,-0.84502405,-0.20106901,-0.037,1.8630829,-0.5095197,-0.10981383,-0.054299999,2.048173,2.3892629,3.6303194,3.6303194,0.45374027,0.45374027,-0.49344924,0,0.95502514,2.305968,0,14,14,1,0,6,3.2,3,5.03652,2.57372,2.3101876,2.1604321,2,0,1,0,0.66000003,-0.20784,2.3782122,0,1,0,1,0,1,0,0,0,0.5628652,-0.5628652,0.48312083,0.53054273,29.408449,15.808495,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.72433567,0.14393213,0.14393213,0.27566433,0.8560679,0.1317322,80.875374,16.070677,16.070677,30.779177,95.58387,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,111.65455,0,0,0,111.65455,0,2,0,0,0,0,0.33333334,0.56940001,0,7.7454643,34.862103,0,0,35.383869,0,0,18.868406,33.326015,2.2307,34.862103,0,0,0,0,18.868406,7.7454643,68.709885,26.299999,0.85240519,3.321928,1.8256052,4.7600174,111.65455,99.846184,13.566921,0,0,0,80.875374,17.212255,13.566921,88.105995,31,4,20 O=[N+]([O-])c1cc(O)ccc1,Phenol 3-nitro-,DSSTox2DMolFile,3.51,554-84-7,17.399965,1,1,0,0,1,0,6,0,15,1,2,10,7,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.3725212,-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,-0.23616183,0.25157803,2.2344317,3.711823,4.3963175,2.4314725,1.372287,1.3653095,-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 O=[N+]([O-])c1ccc(C=O)cc1,Benzaldehyde 4-nitro-,DSSTox2DMolFile,3.2,555-16-8,19.159966,1,1,0,0,1,0,6,0,16,0,1,11,7,27.983988,1.7489992,0,0,7,0,0,5,0,1,3,0,0,2.2848384,-2.1298172,-0.6315794,0.71293569,2.2244837,-2.0665586,-0.53807992,0.80591482,2.323101,-1.8676637,-0.49986199,0.85431087,2.4874675,7.6800351,2,0.18181819,6,16,2,11,0,2,0.18181819,8,0,8.2675848,5.5587096,3.8867514,4.6902347,5.236382,2.9344997,2.1100423,3.0412414,0,0,0.89277524,7,0,-0.70418924,-0.4183296,0.088412799,2.0303092,-0.80926317,-0.26386139,0.16445385,2.1273217,-0.49109766,-0.21605732,0.19305076,2.2886436,4.5017619,3.8587024,3.8587024,1.8248134,1.8248134,-2.2005765,0,5.1563234,3.8961112,0,14,14,1,0,9.090909,4.1326532,2.5,5.8284721,2.5151832,1.451106,1.3326977,4,0,1,0,1.768,-2.1812201,3.8513179,1,1,6,1,1,2,0,0,0,0.79973996,-0.79973996,0.36016345,0.35404593,33.825527,35.645023,0,0,22.058474,6.6995511,0,0,0,0,0,0,47.497971,0,0.47671857,0.32593903,0.32593903,0.5232814,0.674061,0.1973424,69.470551,47.497971,47.497971,76.255997,98.228577,28.758026,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,4,1,1,0,0,0,1.4073,0,7.0856161,20.14522,50.935009,27.047791,0,0,70.572739,0,2.7567475,3.8483901,30.947832,0,50.935009,3.185575,2.7567475,70.572739,0,20.14522,62.889999,0.68403846,4.4594316,2.5410447,6.5738969,145.72655,163.62573,13.566921,0,0,0,76.170105,55.989521,13.566921,151.121,162,13,50 O=[N+]([O-])c1ccc(CC#N)cc1,2-(4-nitrophenyl)acetonitrile,Chemidplus3DMolFile,3.1300001,555-21-5,21.884758,1,1,0,0,1,0,6,0,18,0,1,12,8,31.548876,1.7527152,0,0,8,0,0,6,0,2,2,0,0,2.2332346,-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 ICC=C,1-Propene 3-iodo-,DougDB3DMolFile,3.796,556-56-9,13.963965,1,1,0,0,0,0,0,0,9,0,0,4,4,12.164797,1.3516442,0,0,3,0,0,5,1,0,0,0,0,2.0979197,-2.1774719,-0.27586433,0.29020751,2.1480665,-2.1151485,-0.12216628,0.69892061,2.2686083,-1.8481445,-0.11468762,0.89015925,2.591635,9.056035,1,0.33333334,0,8,1,3,2,1,0.33333334,7,0,3.4142137,4.5270267,1.9915638,2.4142137,1.9142135,2.6093395,0.81649661,1.2071068,0,0,1.6442808,3,0,-0.75220603,-0.27338025,-0.030237205,1.5245204,-0.7490589,-0.11872409,0.26372352,1.7153218,-0.43125919,-0.1083902,0.35522982,2.0038087,0.30408487,0.71557915,0.71557915,1.9768386,1.9768386,-1.7635312,0,0.69314712,2.5727069,0,14,14,1,0,4,3,4,7.6946788,7.4394383,14.090927,14.311022,0,0,1,0,2.1040001,-1.89504,2.8964303,1,1,0,1,0,1,0,0,0,0.088299923,-0.088299923,1,0.78533548,0,16.640049,0,0,0,0,0,45.216946,46.990013,0,0,0,0,0,1,0.8471244,0,0,0.15287557,0,108.84701,92.206955,0,0,16.640049,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,108.84701,0,0,0,108.84701,0,2,1,0,0,0,1,1.6073999,0,0,0,17.342474,0,0,0,17.643185,0,88.882805,2.9084001,0,0,0,0,0,17.643185,17.342474,88.882805,0,0.95443398,2.5849626,1.4591479,3.4464393,108.84701,99.09317,0,0,0,0,108.84701,0,0,167.97701,10,1,10 OC/C=C(\C)/C,2-Buten-1-ol 3-methyl-,DSSTox2DMolFile,1.761,556-82-1,16.26993,1,1,0,0,1,0,0,0,16,1,2,6,5,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.7206867,-2.3960094,-0.013632016,0.060126081,2.33409,-2.3275871,0.123,0.13781603,2.4742477,-2.1223819,0.1057,0.21931663,2.6112919,10.93207,1,0.2,0,15,1,5,2,1,0.2,14,0,4.9915638,4.2316709,3.784457,3.9915638,2.7700555,2.0131512,1.6969234,2.0629489,0,0,0.70608479,4,0,-0.79335886,-0.22764017,-0.099873915,1.9295551,-0.87303603,-0.08660648,-0.037,2.0395851,-0.49366045,-0.054299999,-0.0088769961,2.1773555,1.3182184,2.5751319,1.4126266,1.4357018,1.4357018,-0.84462208,0,0.69314688,2.5450943,0,14,14,1,0,6,3.2,5.3333335,5.1585608,2.6520491,4.2584472,2.2801261,1,1,1,0,0.41,-0.54503,2.6665716,0,1,1,1,0,1,0,0,0,0.26053798,-0.26053798,0.79728431,0.82599866,74.625397,0,0,0,22.058474,0,0,2.2085397,0,0,0,13.566921,0,0,0.68321532,0.14027703,0.12063847,0.31678471,0.85972297,0.19614623,76.833931,15.77546,13.566921,35.625397,96.683868,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,0,0.94489998,25.385227,0,0,20.926258,0,3.185575,0,17.643185,0,66.652031,2.65168,0,25.385227,0,3.185575,0,17.643185,20.926258,66.652031,20.23,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,86.133995,32,3,20 O=C/C=C/CC/C=C\CC,(2E 6Z)-Nona-2 6-dien-1-al,NIST2DMolFile,4.3400002,557-48-2,25.977102,1,0,0,1,1,0,0,0,24,0,1,10,8,28.206806,1.1752836,0,0,9,0,0,14,0,0,1,0,0,2.6739964,-2.4847622,-0.56211001,0.60710663,2.4243977,-2.3144813,-0.45858964,0.69383037,2.5942583,-2.2155366,-0.42432672,0.74197853,2.6993644,16.262897,5,0.55555558,0,23,3,9,3,5,0.55555558,20,0,7.6568542,6.4163198,6.0080719,6.6568542,4.9142137,3.6675539,3.4318516,4.2071066,0,0,0.68252403,9,0,-0.78660405,-0.35778794,0.067173272,2.1397989,-0.80508906,-0.23220667,0.15016308,2.2871304,-0.51503903,-0.18438697,0.17545037,2.3955822,1.6462358,2.9996591,2.9996591,3.2133703,3.2133703,-2.8036637,0,2.3044698,4.2393293,0,14,14,1,0,10,9,9.1428576,7.5834055,6.5890412,6.501915,4.996737,1,0,1,0,2.1099999,-2.4884,4.4736886,1,1,2,1,0,5,0,0,0,0.36661297,-0.36661297,0.63805717,0.77235222,92.642426,0,0,0,22.058474,0,0,47.425484,0,0,0,0,13.566921,0,0.79722965,0.34715268,0.077219337,0.20277037,0.65284729,0.12555103,140.06792,60.992405,13.566921,35.625397,114.7009,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,5,1,0,0,0,0.30000001,2.4879,0,0,44.007435,0,0,0,0,70.572739,56.605217,33.326015,4.3868999,23.862217,0,0,0,0,127.17796,0,53.471233,17.07,0.68007702,4.1699252,2.9572949,6.2278051,175.69331,181.82216,13.566921,0,0,0,140.06792,22.058474,13.566921,138.20999,165,7,34 BrC[N+](=O)[O-],bromo(nitro)methane,IndexNet2DMolFile,4.638,563-70-2,8.8475857,1,1,0,0,0,0,0,0,7,0,0,5,2,15.651484,2.2359264,0,1,1,0,0,2,0,1,2,0,0,2.6693285,-2.0150075,-0.26349193,0.12159339,2.2539103,-2.2142727,0.033500001,0.55203384,2.1346068,-1.8904499,0.1057,0.6050244,2.4076307,4.7324138,1,0.25,0,6,1,4,2,1,0.25,5,0,4.2844572,3.934778,0.70710677,0.70710677,2.2700555,2.0701063,0,0,0,0,1.6166325,3,0,-0.69298363,-0.42349193,-0.038406603,1.470626,-0.89958888,-0.1265,0.22626495,1.4895717,-0.52692986,-0.054299999,0.35738826,1.702883,3.0470316,2.6691847,2.6691847,1.0377899,1.0542754,-1.0419892,0,1.022432,1.8837858,-0.052302841,8.2581444,14,1.2280786,0.032037247,5,2.25,4,6.7001238,3.2822661,6.604435,4.3983178,3,0,1,0,1.057,-1.15028,1.9394405,1,1,0,1,0,1,0,0,0,0.52483511,-0.52483511,0.85556042,0.5,43.624847,4.0280342,0,0,0,0,20.343174,0,0,0,0,0,33.931049,0,0.46751925,0.33289525,0.33289525,0.53248078,0.66710478,0.19958553,47.652882,33.931049,33.931049,54.274223,67.996056,20.343174,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,101.92711,0,0,0,101.92711,0,2,1,0,0,0,0.40000001,0.61549997,0,7.0856161,0,69.244118,0,0,0,0,0,45.954094,2.07884,7.0856161,0,50.935009,0,0,0,18.309107,45.954094,45.82,0.90438145,3,1.5219281,4.1971598,101.92711,85.313141,0,0,0,0,47.652882,54.274223,0,139.936,18,2,16 O=C(C(C)C)C,2-Butanone 3-methyl-,DSSTox2DMolFile,1.831,563-80-4,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,3.077395,-2.523175,0.023632128,0.030587062,2.5306082,-2.48809,0.123,0.123,2.5834653,-2.2882516,0.1057,0.1057,2.7736366,11.89007,1,0.2,0,15,1,5,3,1,0.2,14,0,5.1547008,4.4855986,4.0773501,4.1547008,2.6427345,2.1474998,1.9433757,2.0653841,0,0,0.70608479,3,0,-0.76126099,-0.13636787,-0.12941293,2.038769,-0.83027482,-0.037,-0.037,2.0916307,-0.51938689,-0.054299999,-0.054299999,2.2574842,1.6638302,2.5341837,2.5341837,0.92593563,0.92593563,-0.84157538,0,0.6898033,2.5446453,0,14,14,1,0,6,2.2222223,3,5.03652,1.7873056,2.3101876,1.5003,1,0,1,0,0.94199997,-0.34015,2.6269815,0,1,0,1,0,1,0,0,0,0.29605979,-0.29605979,0.5089246,1,58.816898,31.616989,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.2314,0,5.6876111,23.862217,0,4.4107962,0,0,0,0,99.978043,2.5518999,23.862217,0,4.4107962,0,0,0,5.6876111,99.978043,17.07,0.85240519,3.321928,1.5655962,4.7883415,112.45933,107.71227,13.566921,0,0,0,90.433891,8.458519,13.566921,86.133995,29,4,22 OC(C#C)C(C)C,1-Pentyn-3-ol 4-methyl-,NIST2DMolFile,2.973,565-68-4,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,3.1818588,-2.5837851,-0.36067373,0.42267215,2.5669315,-2.5736892,-0.33110484,0.40007326,2.609828,-2.3532732,-0.25023299,0.57092673,2.7959323,10.93207,1,0.16666667,0,16,0,6,3,2,0.33333334,15,1,5.8618073,4.6792645,4.2320509,4.8618073,3.1807392,2.3235831,2.0653841,2.603389,1,1,0.6976012,4,0,-0.77936417,-0.28550935,0.0026579686,2.0742917,-0.88574106,-0.25780413,-0.017084396,2.1156058,-0.52931201,-0.16205311,0.11978015,2.2911615,1.2783259,3.6154654,2.219408,0.87457979,0.87457979,-0.70187426,0,1.0986122,2.8840919,0,14,14,1,0,7,3.0612245,2.6666667,5.6331449,2.359437,1.9573671,1.8987216,1,1,1,0,1.336,-1.0374,3.0011702,0,1,0,1,0,2,0,0,0,0.26606905,-0.26606905,0.81040716,0.78475761,61.02544,0,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.82828552,0.45829004,0.10577026,0.17171445,0.54170996,0.065944202,106.24239,58.783867,13.566921,22.02544,69.483955,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,2,0,0,0,0,0,0.63650799,25.385227,0,6.4686494,17.030573,35.898979,0,0,0,0,66.652031,2.9677801,0,25.385227,4.4107962,23.499224,0,0,31.488184,66.652031,20.23,0.80309099,3.5849626,1.8841729,5.2511854,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,46,6,26 BrC(C(=O)O)C(C)C,Butanoic acid 2-bromo-3-methyl-,DougDB3DMolFile,2.451,565-74-2,19.455137,1,1,0,0,2,0,0,0,17,2,4,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,3.499558,-2.5776389,-0.34431854,0.30108833,2.5896342,-2.5679698,-0.2494936,0.47140533,2.6331263,-2.3381505,-0.15286811,0.59403539,2.8417339,12.086863,2,0.2857143,0,16,1,7,3,2,0.2857143,15,0,6.7320509,6.4741235,3.6547005,3.7320509,3.5534179,3.3383334,1.776709,1.8213673,1,1,1.1719184,4,0,-0.77752042,-0.32286793,-0.0070943818,2.1051736,-0.91513211,-0.22264139,0.10616413,2.1682782,-0.52591515,-0.15794696,0.19330496,2.3528273,2.5105202,4.5923328,1.6941321,1.2191095,1.4293009,-1.4100122,0,0.95458657,3.3602879,-0.99957401,3.6295893,14,1.003739,4.626884,8,3.1111112,2.8125,9.6806507,3.8766232,3.5943894,4.6910291,2,1,1,0,1.989,-1.41066,3.5144794,1,1,0,1,0,2,0,0,0,0.47999042,-0.47999042,0.64895439,0.54308039,61.02544,0,2.2522078,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.80990654,0.47570518,0.091209359,0.19009346,0.52429479,0.098884098,120.46941,70.75869,13.566921,28.275419,77.986145,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,148.74484,0,0,0,148.74484,0,2,1,0,0,0,0,1.4905,0,7.7454643,28.142542,25.385227,4.4107962,0,0,0,0,112.60612,3.5188799,23.862217,0,29.796022,4.2803254,0,0,7.7454643,112.60612,37.299999,0.75787848,3.8073549,1.9437546,5.6679201,148.74484,146.7312,0,0,0,0,106.9025,14.708499,27.133842,181.02899,65,8,32 Cc1c2c(c(C)cc1)cccc2,1 4-dimethylnaphthalene,DSSTox2DMolFile,4.4299998,571-58-4,29.121515,0,0,1,1,0,0,10,0,24,0,0,12,12,24,1,0,0,12,0,0,12,0,0,0,0,0,2.0919256,-2.3386869,-0.54604465,0.60026288,2.2831888,-2.1617241,-0.426193,0.71382064,2.4691222,-2.0248225,-0.37712964,0.76040846,2.6183295,13.118484,0,0,11,25,0,13,1,0,0,14,0,8.552042,7.4641018,7.4641018,8.552042,5.7876935,4.2380338,4.2380338,5.7876935,0,0,0.67246038,5,0,-0.75764203,-0.35971081,0.039856784,2.3209653,-0.60553068,-0.22978847,0.14101841,2.5106122,-0.48167005,-0.17522679,0.17067246,2.6469131,0,2.2508347,2.2508347,3.9087038,3.9087038,-4.74616,0,5.2825251,5.1429324,0,14,14,1,0,8.5917158,3.3950617,1.5625,5.9571776,2.2660277,1.0118282,1.1249275,0,0,1,0,4.0618,-4.2105999,5.2303505,0,1,11,1,2,0,0,0,0,0.062053073,-0.062053073,0.5,0.35226971,58.816898,0,0,0,0,0,0,103.68513,0,0,0,0,0,0,1,0.63805437,0,0,0.36194563,0,162.50203,103.68513,0,0,58.816898,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,162.50203,0,0,0,162.50203,0,3,0,2,0,0,0,3.45664,0,0,0,0,6.37115,0,0,111.00504,0,66.652031,5.3421998,0,0,0,6.37115,5.1459289,105.85911,0,66.652031,0,0.68129086,4.7004399,2.2133,6.8933167,162.50203,214.33531,0,0,0,0,162.50203,0,0,156.228,176,18,62 Clc1c(Cl)cccc1O,Phenol 2 3-dichloro-,DSSTox2DMolFile,4.2800002,576-24-9,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4796133,-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,-0.090815477,8.0004921,14,1.355839,0.056759182,7.1111112,2.7222223,1.4693878,7.4548569,2.872211,1.5599105,2.3791022,1,1,1,0,2.7780001,-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 Oc1c(C)cccc1C,Phenol 2 6-dimethyl-,DSSTox2DMolFile,2.9200001,576-26-1,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4796133,-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,-0.0024925552,9.6022711,14,1.0175837,0.0014878286,7.1111112,2.7222223,1.4693878,5.2900672,1.9397933,1.0037421,1.1401819,1,1,1,0,2.1900001,-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 Brc1c(Br)c(Br)c(C)c(O)c1Br,o-Cresol tetrabromo- (8CI),NIST2DMolFile,5.5700002,576-55-6,27.989172,0,0,2,2,1,0,6,0,16,1,2,12,11,28.348516,1.7717823,0,4,7,0,0,4,0,0,1,0,0,2.8055034,-2.2544482,-0.58295006,0.536461,2.2618296,-2.0849314,0.071777172,1.2436442,2.5012944,-1.9718527,0.1057,1.3236437,2.5954986,9.5328283,0,0,6,16,0,12,1,0,0,10,0,9.4641018,12.303058,4,4.4641018,5.4641018,6.1515288,2,2.5773504,0,0,1.5865785,5,0,-0.75550616,-0.37348011,-0.01978131,2.0234408,-0.76179838,-0.039673973,0.65025252,2.3206744,-0.47849703,-0.054299999,0.72346038,2.4069347,1.9829109,2.6474526,0.71086073,5.0450749,5.10285,-4.9613471,0,3.6882806,5.7465038,-0.28931439,7.3903074,14,1.8249209,0.20360523,10.083333,3.3950617,1.5625,17.712255,6.2661228,2.996161,9.2489309,1,1,1,0,5.0760002,-5.54496,6.1537228,0,1,6,1,1,0,1,0,0,0.3806594,-0.3806594,0.35201788,0.49843952,38.373611,2.2522078,8.458519,0,0,0,0,174.49939,0,0,13.566921,0,0,0,1,0.79302466,0,0,0.20697536,0,237.15065,188.06631,0,0,49.084339,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,237.15065,0,0,0,237.15065,0,4,0,1,0,0,0,4.7506199,25.385227,0,0,0,3.185575,12.220418,0,0,0,222.38582,6.3643799,0,25.385227,12.220418,8.4290028,0,0,0,217.1424,20.23,0.65002245,4.5849624,2.1339197,6.9102907,237.15065,264.52646,0,0,0,0,223.58374,0,13.566921,423.724,174,21,60 Brc1c([N+](=O)[O-])cccc1,Benzene 1-bromo-2-nitro-,NIST2DMolFile,3.75,577-19-5,18.981173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,1,6,0,0,4,0,1,2,0,0,2.4522195,-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([N+](=O)[O-])ccc(O)c1,Phenol 3 4-dinitro-,NIST2DMolFile,3.27,577-71-9,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.6438777,-2.106245,-0.60230887,0.67908317,2.3226335,-2.0391383,-0.4935528,0.72196794,2.4188218,-1.9004314,-0.41305032,0.86948258,2.4901321,6.8848281,2,0.15384616,6,17,2,13,0,2,0.15384616,9,0,10.008072,6.2066846,3.2320509,3.8533711,6.0197444,3.1391511,1.7380339,2.4663265,0,0,1.0472451,6,0,-0.7596525,-0.42367011,0.13215016,2.123585,-0.81516719,-0.24701765,0.1538102,2.2276947,-0.49103197,-0.19353141,0.29297918,2.3180723,6.3413334,4.736598,2.6130822,1.7919582,1.7063735,-2.3452322,0,5.635509,4.1981912,-0.48170221,7.0318007,14,1.9986609,0.39180264,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,7,1,1,0,1.503,-2.60339,3.8763177,1,1,6,1,1,2,0,0,0,1.2222544,-1.2222544,0.29294366,0.21119152,15.808495,23.864563,24.267014,0,0,0,13.399102,0,0,0,13.566921,0,67.862099,0,0.48817709,0.51287991,0.42742878,0.51182294,0.48712009,0.084394127,77.506989,81.429016,67.862099,81.2612,77.339172,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,158.76819,0,0,0,158.76819,0,3,1,1,0,0,0,1.2086,25.385227,14.171232,0,101.87002,0,0,0,52.929554,0,10.756924,4.1415601,14.171232,25.385227,101.87002,5.2434282,5.513495,52.929554,0,0,111.87,0.6193822,4.7004399,2.410059,7.1254349,158.76819,171.95114,0,0,0,0,77.339172,67.862099,13.566921,184.10699,234,18,62 Nc1c(CC)cccc1CC,Benzenamine 2 6-diethyl-,DSSTox2DMolFile,3.3099999,579-66-8,28.701895,1,1,0,0,0,0,6,0,26,1,1,11,10,30.388792,1.1687998,0,0,10,0,0,15,0,1,0,0,0,2.4866076,-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,-0.29512644,0.0058255461,2.3257353,-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 NCC(C)c1ccccc1,Benzeneethanamine beta-methyl- (9CI),NIST2DMolFile,2.72,582-22-9,25.608309,1,1,0,0,1,0,6,0,23,1,2,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.2750158,-2.5734572,-0.60100192,0.65518647,2.5146296,-2.6726522,-0.49424976,0.75933117,2.5883675,-2.3038676,-0.46090284,0.80184168,2.7850859,13.551691,2,0.2,6,23,0,10,3,2,0.2,17,0,7.3973413,6.2485585,5.6712084,6.3973413,4.842535,3.5932057,3.1849573,4.1354284,1,1,0.69142407,6,0,-0.83832705,-0.37041137,0.072100677,2.268697,-1.3633544,-0.24865741,0.15531164,2.3765984,-0.51442605,-0.20383963,0.1801891,2.5402212,2.0509245,2.4998984,1.7278523,-0.96006089,1.9419599,-1.891916,0,3.0649536,4.3234434,0.99875593,14,4.0953755,1.009611,3.9879785,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,1,2,1,0,1.62,-1.31304,4.4087138,0,1,6,1,1,2,0,0,0,0.16120753,-0.16120753,0.7046575,0.81280518,31.616989,0,20.299505,0,0,0,0,81.251015,0,17.742489,0,0,0,0,1,0.65597707,0,0,0.3440229,0,150.91,98.9935,0,0,51.916496,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,3,0,1,0,0,1,1.7488,32.897186,0,0,18.439579,3.185575,0,4.4107962,88.215919,0,33.326015,4.39114,0,0,0,7.5963712,32.897186,88.215919,18.439579,33.326015,26.02,0.72192812,4.321928,2.3375406,6.3134742,150.91,176.60074,0,0,0,0,133.16751,0,17.742489,135.20999,121,11,44 O=C(CO)c1ccccc1,2-hydroxy-1-phenylethanone,Chemidplus3DMolFile,3.0799999,582-24-1,21.018345,1,1,0,0,2,0,6,0,18,1,3,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,0,2,0,0,2.2869501,-2.2507575,-0.65144759,0.69867975,2.3071852,-2.3787107,-0.58079636,0.70615894,2.2917447,-1.9892782,-0.49296984,0.8344453,2.5722802,9.7036562,2,0.2,6,18,1,10,2,2,0.2,11,0,7.3973413,5.4493198,4.5938582,5.3973413,4.842535,3.0345888,2.5142369,3.5580783,0,0,0.78879994,6,0,-0.77291131,-0.40396625,0.09520606,2.0473862,-0.91070503,-0.32383028,0.14613433,2.1205764,-0.48703438,-0.22604945,0.20910062,2.3332322,2.8584805,4.6110277,3.1000016,1.44557,1.44557,-1.5921383,0,3.9673173,3.8486509,0,14,14,1,0,8.1000004,4,2.2857144,5.5951948,2.6337521,1.4463648,1.4736356,2,1,1,0,0.93900001,-1.48725,3.9390602,0,1,6,1,1,2,0,0,0,0.50004208,-0.50004208,0.5008589,0.57707083,81.251015,0,0,0,8.458519,22.058474,0,0,0,0,0,13.566921,13.566921,0,0.58495271,0.19534543,0.19534543,0.41504729,0.80465454,0.21970186,81.251015,27.133842,27.133842,57.650837,111.76801,30.516994,0.5,1,0,0,0,0,1,0,0,0,1,0,138.90186,0,0,0,138.90186,0,3,1,1,0,0,0.69999999,0.86159998,25.385227,5.6876111,0,20.926258,27.047791,0,0,88.215919,0,0,3.78583,23.862217,25.385227,0,3.185575,0,88.215919,26.613869,0,37.299999,0.72192812,4.321928,2.3375406,6.3134742,138.90186,162.38084,13.566921,0,0,0,103.30949,8.458519,27.133842,136.14999,121,11,44 Cc1c(C)ccnc1,Pyridine 3 4-dimethyl-,DougDB3DMolFile,2.5,583-58-4,19.421137,1,1,0,0,1,0,6,0,17,0,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3570278,-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,-0.11230972,0.058888353,2.3197827,2.101958,2.1725097,2.1725097,1.7680839,1.7825791,-1.7327622,0,3.0630107,3.4144111,0.033253286,14,8.4634781,1.1570517,0.020161545,6.125,2.52,1.4876033,4.2847099,1.6582423,0.92693746,0.88813591,1,0,1,0,1.6088001,-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 O=C1C(C)CCCC1,Cyclohexanone 2-methyl-,DougDB3DMolFile,2.1900001,583-60-8,21.123516,1,1,0,0,1,0,0,0,20,0,1,8,6,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.3030045,-2.7180233,-0.33234945,0.24433061,2.7069459,-2.6381695,-0.24492784,0.27293605,2.8023417,-2.4737029,-0.16283266,0.39680749,2.9558382,14.076484,0,0,0,20,1,8,1,0,0,19,0,5.9831276,5.3140259,4.9057775,4.9831276,3.8045304,3.3319511,3.1278272,3.2271802,1,1,0.73169494,4,0,-0.780595,-0.31082526,-0.053753491,2.359767,-0.83032113,-0.20502101,-0.018393135,2.443928,-0.52299941,-0.15966664,0.077020571,2.5810359,1.6645839,2.6015935,2.6015935,1.1737401,1.1737401,-1.2420152,0,0.68980563,3.283587,0,14,14,1,0,6.125,2.52,1.4876033,5.4008284,2.1768301,1.2620083,1.4695855,1,0,1,0,1.365,-0.9551,3.3759358,0,1,6,1,1,2,0,0,0,0.29607227,-0.29607227,0.50741953,1,76.833931,18.017035,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.88392079,0.11607921,0.11607921,0.11607921,0.88392079,0,103.30949,13.566921,13.566921,13.566921,103.30949,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,116.87641,0,0,0,116.87641,0,3,1,1,0,0,0,1.7656,0,5.6876111,23.862217,0,4.4107962,0,0,0,75.473625,33.326015,3.2639,23.862217,0,4.4107962,0,0,75.473625,5.6876111,33.326015,17.07,0.8112781,4,1.8352377,5.6729054,116.87641,136.77284,13.566921,0,0,0,94.850967,8.458519,13.566921,112.172,60,8,36 Brc1c(O)ccc(O)c1,1 4-Benzenediol 2-bromo-,NIST2DMolFile,4.6799998,583-69-7,18.547964,1,1,0,0,2,0,6,0,14,2,4,9,7,24.183554,1.7273967,0,1,6,0,0,5,0,0,2,0,0,2.4091668,-2.1590846,-0.7636174,0.79236454,2.1423426,-1.9542085,-0.63704866,0.89872414,2.4094014,-1.8410506,-0.53048259,1.0565293,2.4728234,6.7560349,0,0,6,14,0,9,1,0,0,8,0,6.8533711,6.0904388,3.2320509,3.8533711,4.1983771,3.167228,1.7380339,2.4663265,0,0,1.1698014,5,0,-0.76438898,-0.46353728,0.1782096,1.9016533,-0.76267266,-0.27470383,0.19350657,2.1551831,-0.43206432,-0.21996969,0.39301607,2.2236185,2.0388243,4.8514142,1.2044297,1.7152481,1.7188206,-1.7883148,0,3.5357292,3.6517534,-0.18512283,7.644043,14,1.8208096,0.12198807,7.1111112,2.7222223,1.704142,7.109601,2.7215645,1.7036827,2.1499155,2,2,1,0,2.1229999,-1.75137,3.7595882,0,1,6,1,1,0,0,0,0,0.42615548,-0.42615548,0.321816,0.44569725,47.425484,2.2522078,16.917038,0,0,0,0,43.624847,0,0,27.133842,0,0,0,1,0.51515782,0,0,0.48484218,0,137.35342,70.75869,0,0,66.594734,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.35342,0,0,0,137.35342,0,3,0,1,0,0,0,1.8602999,50.770454,0,0,0,0,3.0551045,0,52.929554,0,56.440948,3.74716,0,50.770454,3.0551045,10.486856,0,52.929554,0,45.954094,40.459999,0.7642045,4.1699252,2.0374763,6.0213828,137.35342,157.2643,0,0,0,0,110.21958,0,27.133842,189.008,84,10,42 Clc1c(O)cc(Cl)cc1,Phenol 2 5-dichloro-,DSSTox2DMolFile,4.1300001,583-78-8,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4091668,-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 OC(CC)CC,3-Pentanol,DougDB3DMolFile,1.756,584-02-1,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,2.7541847,-2.6197095,-0.14373796,0.21614404,2.5822604,-2.5796335,-0.094169587,0.24141255,2.6529138,-2.3830085,-0.060438879,0.29069582,2.8161554,13.118484,2,0.40000001,0,17,0,5,4,2,0.40000001,17,0,4.9915638,4.4387774,3.9915638,3.9915638,2.8080604,2.488909,2.23071,2.23071,0,0,0.70608479,4,0,-0.80396968,-0.20162845,-0.056079581,2.1194077,-0.87461084,-0.13328192,-0.027426736,2.1944652,-0.53028351,-0.10670836,0.014654878,2.3231192,1.3502805,2.3013103,1.2342751,0.90423691,0.90423691,-0.6086368,0,0,2.6218555,0,14,14,1,0,6,3.2,3,6,3.2,3,3.2,1,1,1,0,1.627,-0.44595999,2.6955171,0,1,0,1,0,2,0,0,0,0.22315028,-0.22315028,0.68122035,1,90.433891,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,1,1.1673,25.385227,0,6.4686494,0,0,0,0,0,37.736813,66.652031,2.65888,0,25.385227,0,6.4686494,0,37.736813,0,66.652031,20.23,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,88.150002,31,4,20 Brc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1,Benzene 1-bromo-2 4-dinitro-,NIST2DMolFile,5.3099999,584-48-5,21.018379,1,1,0,0,0,0,6,0,16,0,0,13,9,33.735336,2.1084585,0,1,6,0,0,3,0,2,4,0,0,2.5624354,-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 BrC(C(=O)O)CCC,Valeric acid 2-bromo- (8CI),NIST2DMolFile,2.9579999,584-93-0,19.455137,1,1,0,0,2,0,0,0,17,2,4,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,3.2015095,-2.555429,-0.34932682,0.30645862,2.5587804,-2.5025139,-0.26723444,0.47937426,2.6515992,-2.3143876,-0.1564419,0.60102594,2.8119097,12.086863,3,0.42857143,0,16,1,7,4,3,0.42857143,15,0,6.5689139,6.3109865,3.4915638,3.5689142,3.6807392,3.4656546,1.9040302,1.9486884,1,1,1.1719184,5,0,-0.783741,-0.35282129,0.012251387,2.0670609,-0.91272557,-0.23122272,0.14404628,2.1577909,-0.52569014,-0.16694877,0.23258322,2.3143752,2.5085533,4.6256332,1.7274604,1.4720589,1.6739379,-1.5014777,0,0.95458651,3.3602879,-0.99957305,3.6305809,14,1.0037466,4.6255236,8,3.9375,3.6734693,9.6806507,4.9063511,4.6947126,5.9370837,2,1,1,0,2.073,-1.72411,3.5451634,1,1,0,1,0,3,0,0,0,0.47998989,-0.47998989,0.64895618,0.54308099,61.02544,0,2.2522078,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.80990654,0.47570518,0.091209359,0.19009346,0.52429479,0.098884098,120.46941,70.75869,13.566921,28.275419,77.986145,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.74484,0,0,0,148.74484,0,3,1,0,0,0,0,1.6346,0,7.7454643,28.142542,25.385227,0,0,0,0,37.736813,79.280106,3.5258801,23.862217,0,25.385227,4.2803254,0,37.736813,7.7454643,79.280106,37.299999,0.75787848,3.8073549,2.1893919,5.6363759,148.74484,146.7312,0,0,0,0,106.9025,14.708499,27.133842,181.02899,70,7,30 Oc1cc(C(C)(C)C)ccc1,Phenol 3-(1 1-dimethylethyl)-,NIST2DMolFile,3.74,585-34-2,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.4958949,-2.6305342,-0.41442597,0.44918403,2.5774181,-2.5348256,-0.34634739,0.51142001,2.6816461,-2.3690763,-0.2416492,0.62307012,2.84484,15.304898,0,0,6,25,0,11,2,1,0.090909094,19,0,8.4831276,7.2566147,6.809401,7.4831276,4.9990187,3.7949741,3.5713673,4.4216685,0,0,0.70759177,5,0,-0.79221219,-0.34310266,-0.071755521,2.3752041,-0.76213539,-0.2370382,0.00029039517,2.5172117,-0.52153856,-0.17200005,0.098570287,2.6380558,0.86833882,3.4524558,1.6570226,3.3835073,3.383399,-2.5832236,0,3.251977,4.6511064,-0.00271282,9.5653992,14,1.018918,0.0016194852,9.090909,3.1640625,2.5,7.1800485,2.4335182,1.8774369,1.5884343,1,1,1,0,3.1340001,-3.04251,4.6684632,0,1,6,1,1,1,0,0,0,0.21486996,-0.21486996,0.60769218,0.88409203,135.65083,0,8.458519,0,0,0,0,18.017035,0,0,13.566921,0,0,0,1,0.17976755,0,0,0.82023245,0,175.69331,31.583956,0,0,144.10934,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,3,0,1,0,0,0,2.6896999,25.385227,0,0,0,3.185575,0,0,70.572739,0,105.22147,4.6806798,0,25.385227,0,8.4290028,0,70.572739,0,99.978043,20.23,0.68403846,4.4594316,2.2504768,6.6184306,175.69331,192.35526,0,0,0,0,162.12639,0,13.566921,150.22099,148,13,54 BrC(C)c1ccccc1,alpha-Methylbenzyl bromide,Chemidplus3DMolFile,2.3310001,585-71-7,23.131138,0,0,1,1,0,0,6,0,18,0,0,9,9,22.529325,1.2516291,0,1,8,0,0,9,0,0,0,0,0,2.2770474,-2.402379,-0.56107605,0.61913496,2.3829777,-2.2053998,-0.45464408,0.72959268,2.6043999,-2.1200302,-0.42513388,0.7732833,2.6925335,11.128863,1,0.11111111,6,18,0,9,2,1,0.11111111,12,0,6.6902347,6.9280624,4.9641018,5.6902347,4.3045306,3.9106023,2.7767091,3.7271802,1,1,0.97687477,5,0,-0.75679284,-0.35618144,0.065582536,2.0800121,-0.56772935,-0.2332869,0.18302009,2.287982,-0.4951331,-0.19156232,0.20896348,2.3971841,0.34403673,1.8466358,1.8466358,3.1309075,3.1309075,-2.7453759,0,3.0649533,4.1371193,0,14,14,1,0,7.1111112,3.2396693,2,7.109601,3.2388868,1.9994608,2.5585768,0,0,1,0,3.3,-2.77918,4.3811932,1,1,6,1,1,1,0,0,0,0.096265279,-0.096265279,0.82323992,0.79853213,29.408449,2.2522078,0,0,0,0,0,81.251015,43.624847,0,0,0,0,0,1,0.79774266,0,0,0.20225732,0,156.53651,124.87586,0,0,31.660658,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,156.53651,0,0,0,156.53651,0,3,1,1,0,0,1,3.2379999,0,0,0,0,3.185575,0,0,88.215919,4.2803254,79.280106,4.3895001,0,0,0,7.4659004,0,88.215919,0,79.280106,0,0.7642045,4.1699252,2.1498685,6.0047355,156.53651,180.15819,0,0,0,0,156.53651,0,0,185.064,88,9,40 Brc1cc([N+](=O)[O-])ccc1,Benzene 1-bromo-3-nitro-,NIST2DMolFile,4.0300002,585-79-5,18.981173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,1,6,0,0,4,0,1,2,0,0,2.3725212,-2.1050525,-0.60656893,0.65522718,2.2001157,-1.9922646,-0.40438882,0.93494958,2.3518775,-1.8443781,-0.36611426,0.99492997,2.4669244,6.918828,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,6.5370722,3.309401,3.9831276,4.6983771,3.392103,1.8213673,2.6329932,0,0,1.1648594,5,0,-0.71665949,-0.40583286,0.063221119,1.9535851,-0.80908501,-0.20430364,0.30729908,2.1204977,-0.49109069,-0.15285346,0.41699249,2.2351923,3.1809704,2.4311645,2.4311645,2.7076337,2.7076337,-2.827934,0,4.366416,3.9253907,0,14,14,1,0,8.1000004,3.4082839,2.2857144,7.2431498,3.0060246,1.9932907,2.1773086,3,0,1,0,2.6760001,-3.2655001,4.0255718,1,1,6,1,1,1,0,0,0,0.56538779,-0.56538779,0.51032114,0.45685008,33.869198,35.645023,0,0,0,6.6995511,0,43.624847,0,0,0,0,33.931049,0,0.73576975,0.50436407,0.22066152,0.26423025,0.49563593,0.043568742,113.13907,77.555901,33.931049,40.6306,76.213768,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.76967,0,0,0,153.76967,0,3,1,1,0,0,1,2.3573,0,7.0856161,0,50.935009,0,3.0551045,0,70.572739,0,48.710842,4.0796399,7.0856161,0,53.990112,0,2.7567475,70.572739,0,45.954094,45.82,0.72192812,4.321928,2.2245147,6.3255587,153.76967,169.95613,0,0,0,0,119.83862,33.931049,0,202.007,117,11,46 Brc1ccc(C(C)C)cc1,1-bromo-4-propan-2-ylbenzene,NIST2DMolFile,3.8499999,586-61-8,26.224724,0,0,1,1,0,0,6,0,21,0,0,10,10,25.655594,1.2216949,0,1,9,0,0,11,0,0,0,0,0,2.3010066,-2.536535,-0.5694204,0.59898764,2.4813886,-2.3756754,-0.31974632,0.81502116,2.6424696,-2.2753208,-0.28085518,0.86125594,2.751245,13.315277,1,0.1,6,21,0,10,2,1,0.1,15,0,7.5604777,7.8507123,5.8867512,6.5604777,4.6983771,4.2467232,3.2647429,4.121027,0,0,0.94623333,6,0,-0.78499484,-0.36622387,0.043528456,2.213372,-0.62030315,-0.15233868,0.18299624,2.3913267,-0.51799405,-0.11009736,0.21113853,2.5016432,0.31412092,1.5778046,1.5778046,4.1818762,4.1818762,-3.3708959,0,3.1803699,4.6070023,0,14,14,1,0,8.1000004,3.4082839,2.2857144,8.098465,3.4075601,2.2851861,2.7596006,0,0,1,0,3.8469999,-3.97963,4.8266993,0,1,6,1,1,1,0,0,0,0.079015158,-0.079015158,0.43720952,0.62012339,94.894638,0,0,0,0,0,0,77.450378,0,0,0,0,0,0,1,0.44939145,0,0,0.55060852,0,172.34502,77.450378,0,0,94.894638,0,0.5,1,0,0,0,0,1,0,0,0,1,0,172.34502,0,0,0,172.34502,0,3,0,1,0,0,1,3.5725,0,0,0,0,3.185575,3.0551045,4.4107962,70.572739,0,112.60612,4.8231001,0,0,3.0551045,7.5963712,0,70.572739,0,112.60612,0,0.72192812,4.321928,2.3442218,6.3056221,172.34502,198.68567,0,0,0,0,172.34502,0,0,199.091,120,11,46 Brc1ccc([N+](=O)[O-])cc1,Benzene 1-bromo-4-nitro-,NIST2DMolFile,3.3800001,586-78-7,18.981173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,1,6,0,0,4,0,1,2,0,0,2.3101141,-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 Nc1cc(CC)ccc1,Benzenamine 3-ethyl- (9CI),NIST2DMolFile,2.97,587-02-0,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2859735,-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 OCc1cc(C)ccc1,Benzenemethanol 3-methyl-,NIST2DMolFile,2.76,587-03-1,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.2859735,-2.3422775,-0.58570796,0.64247429,2.2941227,-2.2014763,-0.4811869,0.61589783,2.4438219,-2.0552852,-0.44730729,0.78712392,2.5878415,10.93207,1,0.11111111,6,19,0,9,2,1,0.11111111,13,0,6.6902347,5.4637213,5.0165076,5.6902347,4.3256984,2.9911485,2.6749206,3.6185918,0,0,0.72174352,5,0,-0.78930718,-0.36572117,0.069531828,2.1049106,-0.77983886,-0.24574877,0.001857557,2.2524645,-0.49634486,-0.1999802,0.17637609,2.3904009,1.3078127,3.2717762,2.0662837,1.9783163,1.9783163,-1.6825203,0,3.0649529,3.7172234,0,14,14,1,0,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,1,1,1,0,1.719,-1.62982,3.8258226,0,1,6,1,1,1,0,0,0,0.24986206,-0.24986206,0.83479959,0.86116403,31.616989,0,0,0,22.058474,0,0,65.44252,0,0,0,13.566921,0,0,0.73150378,0.59546667,0.10224917,0.26849622,0.40453333,0.16624705,97.059509,79.009438,13.566921,35.625397,53.675465,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0.11111111,1.75372,25.385227,0,0,0,6.37115,0,0,70.572739,0,54.252274,3.73068,0,25.385227,0,6.37115,0,91.498993,0,33.326015,20.23,0.7642045,4.1699252,2.1498685,6.0047355,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,88,9,40 Clc1cc(C=O)ccc1,Benzaldehyde m-chloro- (8CI),NIST2DMolFile,3.4059999,587-04-2,18.635965,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,1,0,5,0,0,1,0,0,2.2936482,-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 N(CCc1ccccc1)C,Benzeneethanamine N-methyl- (9CI),NIST2DMolFile,2.5899999,589-08-2,25.608309,1,1,0,0,1,0,6,0,23,1,2,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.0467131,-2.5406344,-0.60487121,0.65437478,2.4494042,-2.6840961,-0.49743763,0.69126958,2.4312673,-2.2582777,-0.46316081,0.78245419,2.726826,14.871691,3,0.30000001,6,23,0,10,4,3,0.30000001,17,0,7.2342043,6.3009648,5.8009648,6.5270977,4.9318519,3.6177905,2.7642369,3.7247448,0,0,0.68158519,7,0,-0.85329396,-0.37251979,0.072420195,2.2001755,-1.1527349,-0.24976844,0.15572007,2.2759588,-0.51066649,-0.20406263,0.18116149,2.4748092,2.1072626,2.2896647,1.9452876,-0.89803994,1.9784101,-1.9315915,0,3.0649536,4.3234434,0.99876112,14,4.0935726,1.0095763,3.9904501,8.1000004,4.7603307,3.1111112,6.2298064,3.5412848,2.2516572,2.2061517,1,1,1,0,1.775,-1.18685,4.4521518,0,1,6,1,1,3,0,0,0,0.24602345,-0.24602345,0.43680549,0.87868661,15.808495,20.299505,33.89946,0,0,0,0,81.251015,0,0,0,5.6825762,0,0,0.96379167,0.5539251,0.036208346,0.036208346,0.4460749,0,151.25847,86.933586,5.6825762,5.6825762,70.007462,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.94106,0,0,0,156.94106,0,4,0,1,0,0,1,1.44847,18.01075,0,0,18.439579,3.185575,51.765594,0,88.215919,0,0,4.40727,0,0,18.01075,3.185575,0,107.08433,18.439579,32.897186,12.03,0.72192812,4.321928,2.5657051,6.2731547,156.94106,179.15002,0,0,0,0,151.25847,0,5.6825762,135.20999,133,9,42 Nc1ccc(CC)cc1,Aniline p-ethyl- (8CI),DSSTox2DMolFile,3.03,589-16-2,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2327912,-2.4244635,-0.42448783,0.50837642,2.3666165,-2.3527801,-0.31771994,0.62302041,2.4856598,-2.1593134,-0.30115134,0.64006537,2.6457698,11.365277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.5938582,5.0165076,5.6902347,4.3256984,3.1707025,2.8820274,3.7483482,0,0,0.69648081,6,0,-0.8133468,-0.32019857,0.042100299,2.127049,-1.3342744,-0.20308,0.12770256,2.2741592,-0.51282704,-0.16528155,0.12919223,2.4202657,0.99364382,3.4880786,0.88519895,2.2139359,2.2139359,-1.9012325,0,3.3093817,3.9018769,0,14,14,1,0,7.1111112,3.2396693,2,4.9395695,2.1326251,1.24856,1.1704721,1,2,1,0,2.007,-2.0948999,3.9404824,1,1,6,1,1,1,0,0,0,0.12890178,-0.12890178,0.5431568,0.77887464,76.833931,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.38169834,0,0,0.61830169,0,135.1015,51.56802,0,0,83.533485,0,0.5,1,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,1,1.83117,32.897186,0,0,0,3.185575,18.868406,0,70.572739,0,36.082764,4.0232401,0,0,0,3.185575,2.7567475,122.33833,0,33.326015,26.02,0.7642045,4.1699252,2.2501361,5.9860415,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,90,9,40 O=C(OCC(C)C)/C=C/C,Crotonicacid isobutyl ester (6CI 8CI),NIST2DMolFile,2.6600001,589-66-2,25.019102,1,1,0,0,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,3.1541004,-2.5920928,-0.33410412,0.22891854,2.5606754,-2.5613523,-0.21765263,0.28060275,2.6161959,-2.3578665,-0.10247554,0.30906799,2.7945287,18.178898,3,0.33333334,0,23,2,9,3,4,0.44444445,21,0,7.9831276,6.7556543,5.9391575,6.276021,4.6639023,3.4592309,2.7623076,3.178304,0,0,0.73631227,7,0,-0.78243196,-0.35423276,-0.047587086,2.1665123,-0.84826195,-0.25301924,0.0052905953,2.2155156,-0.52986246,-0.15127485,0.022500517,2.3863173,2.4395466,3.6854787,3.6854787,1.970201,1.970201,-1.7408456,0,1.8564916,4.0747209,0,14,14,1,0,10,5.7600002,7,8.3017921,4.671844,5.5699558,3.8784678,2,0,1,0,2.142,-1.55609,4.171762,0,1,1,1,0,3,0,0,0,0.57755458,-0.57755458,0.51177835,0.51605868,90.433891,15.808495,0,22.058474,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.82400692,0.18228281,0.091890976,0.17599311,0.81771719,0.084102139,144.10934,31.879171,16.070677,30.779177,143.00935,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.69999999,1.7617,0,7.7454643,34.862103,20.926258,4.4107962,0,0,35.286369,0,99.978043,4.0611,34.862103,0,4.4107962,0,0,35.286369,28.671722,99.978043,26.299999,0.68007702,4.1699252,2.6548586,6.2750516,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,142.198,143,8,38 OC(CCCC)CC,3-Heptanol,DougDB3DMolFile,2.51,589-82-2,23.790688,1,0,0,1,1,0,0,0,24,1,2,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,1,0,0,2.8620656,-2.6745811,-0.14324825,0.2154756,2.630482,-2.6063488,-0.091448277,0.24136358,2.7357471,-2.4331155,-0.059919316,0.29002914,2.8701305,17.491312,4,0.5714286,0,23,0,7,6,4,0.5714286,23,0,6.4057775,5.8529911,5.4057775,5.4057775,3.8080604,3.488909,3.23071,3.23071,1,1,0.69128907,6,0,-0.80364519,-0.20109831,-0.056504939,2.3033659,-0.87470919,-0.12495195,-0.027427169,2.4010847,-0.5307073,-0.1059351,0.014445856,2.510721,1.3487836,2.4145708,1.3441855,1.929767,1.929767,-1.2742769,0,0,3.530627,0,14,14,1,0,8,5.1428571,5,8,5.1428571,5,5.1428571,1,1,1,0,2.5109999,-1.4764,3.6209323,0,1,0,1,0,4,0,0,0,0.22315028,-0.22315028,0.68122035,1,122.05088,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,0,0,0,0,1,1.9475,25.385227,0,6.4686494,0,0,0,0,0,75.473625,66.652031,3.5822799,0,25.385227,0,6.4686494,0,75.473625,0,66.652031,20.23,0.75787848,3.8073549,2.3942251,5.6049271,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,116.20399,76,6,28 OC(CCCCC)CC,(1)-Octan-3-ol,NIST2DMolFile,2.9400001,589-98-0,26.884274,1,0,0,1,1,0,0,0,27,1,2,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,2.8766227,-2.6913793,-0.14324385,0.21545838,2.6434493,-2.6115532,-0.091313183,0.24136351,2.7630498,-2.4477561,-0.05991406,0.29002047,2.8855362,19.677727,5,0.625,0,26,0,8,7,5,0.625,26,0,7.112884,6.5600977,6.112884,6.112884,4.3080606,3.988909,3.73071,3.73071,1,1,0.68640929,7,0,-0.80399752,-0.20105509,-0.056517266,2.3712599,-0.87471336,-0.12261941,-0.027427312,2.4779425,-0.53184897,-0.10578572,0.014446799,2.5798693,1.3486654,2.4808679,1.4102187,2.4396806,2.4396806,-1.6050724,0,0,3.9850125,0,14,14,1,0,9,6.125,5.8775511,9,6.125,5.8775511,6.125,1,1,1,0,2.9530001,-1.9916199,4.082963,0,1,0,1,0,5,0,0,0,0.22315028,-0.22315028,0.68122035,1,137.85938,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,0,0,0,0,0,2.3376,25.385227,0,6.4686494,0,0,0,0,0,94.342026,66.652031,4.0439801,0,25.385227,0,6.4686494,0,94.342026,0,66.652031,20.23,0.71696228,4,2.6139247,5.9458728,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,130.231,110,7,32 O=C(OCCCC)CC,Propanoic acid butyl ester,DSSTox2DMolFile,3.1700001,590-01-2,23.259102,1,0,0,1,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,2.8958488,-2.5732145,-0.14561495,0.049830858,2.5407925,-2.5087872,-0.018696932,0.123,2.6408496,-2.3368735,0.066797107,0.1057,2.7758169,18.178898,4,0.5,0,22,1,8,4,5,0.625,21,0,7.112884,6.1449237,5.3284273,5.4057775,4.3080606,3.4646904,2.767767,2.8224618,0,0,0.74680591,7,0,-0.78549713,-0.29373154,-0.11016914,2.1578493,-0.84521228,-0.18883094,-0.037,2.2220612,-0.52906775,-0.10531256,-0.054299999,2.3655436,2.4067848,3.7612495,3.7612495,1.4895126,1.4895126,-1.3202071,0,0.95507562,3.669132,0,14,14,1,0,9,6.125,5.8775511,8.0597343,5.4008284,5.1055713,4.8365822,2,0,1,0,2.0569999,-1.25204,3.7743361,0,1,0,1,0,4,0,0,0,0.56560075,-0.56560075,0.48064935,0.53281146,90.433891,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.55555558,1.7397,0,7.7454643,34.862103,20.926258,0,0,0,0,56.605217,66.652031,3.6157999,34.862103,0,0,0,0,56.605217,28.671722,66.652031,26.299999,0.71696228,4,2.6139247,5.9458728,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,130.187,110,7,32 BrCC#N,Acetonitrile bromo-,DSSTox2DMolFile,5.2290001,590-17-0,9.0035858,1,1,0,0,1,0,0,0,6,0,1,4,2,11.509775,1.9182959,0,1,2,0,0,2,0,1,0,0,0,2.1454687,-1.9675004,-0.21444765,0.18402785,2.0794272,-2.0221276,-0.069776744,0.53221601,2.1087451,-1.7201648,-0.011163645,0.65717494,2.3755822,4.1364141,0,0,0,5,0,3,2,1,0.33333334,4,1,3.4142137,3.6182814,1.2071068,1.4142135,1.9142135,1.9658903,0.35355338,0.5,0,0,1.3580304,3,0,-0.6394887,-0.29565272,-0.02480289,1.3018948,-0.76705891,-0.16460454,0.28503999,1.445552,-0.42132354,-0.096582651,0.41693169,1.6445314,2.0553958,1.759872,1.759872,1.2090542,1.2090542,-1.1290772,0,1.0983053,1.8183347,0,14,14,1,0,4,3,4,5.2004337,4.3612404,6.8703732,5.6700859,1,0,1,0,0.53799999,-1.06144,2.0455115,1,1,0,1,0,1,0,0,0,0.25797659,-0.25797659,0.66768473,0.75568348,0,20.299505,0,15.852162,0,0,0,0,43.624847,0,17.742489,0,0,0,1,0.62928593,0,0,0.37071407,0,97.519005,61.36734,0,0,36.151669,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,97.519005,0,0,0,97.519005,0,2,1,0,0,0,1,0.90488398,0,0,0,66.39904,0,0,0,0,0,45.954094,1.9407001,0,31.059357,0,16.601746,0,0,18.737934,45.954094,23.790001,0.95443398,2.5849626,1.4591479,3.4464393,97.519005,86.841202,17.742489,0,0,0,59.477013,20.299505,17.742489,119.949,10,1,10 O=CCC(C)C,Butyraldehyde 3-methyl-,DSSTox2DMolFile,2.6700001,590-86-3,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.6606708,-2.59462,-0.15709227,0.034123454,2.5601594,-2.5009718,-0.062075313,0.123,2.6601045,-2.3533807,0.036070175,0.1057,2.8045061,11.89007,2,0.40000001,0,15,1,5,3,2,0.40000001,14,0,4.9915638,4.2700558,3.8618073,3.9915638,2.7700555,2.2068994,1.9711971,2.0629489,0,0,0.70608479,4,0,-0.78918844,-0.22194999,-0.12587655,2.0627508,-0.80863041,-0.18318638,-0.037,2.1489997,-0.52969629,-0.099726968,-0.054299999,2.2779667,1.6180341,2.2930808,2.2930808,1.5139513,1.5139513,-1.041548,0,0.68982559,2.5446484,0,14,14,1,0,6,3.2,5.3333335,5.03652,2.57372,4.1069999,2.1604321,1,0,1,0,1.446,-0.86265999,2.6578531,0,1,0,1,0,2,0,0,0,0.28829727,-0.28829727,0.71933961,1,61.02544,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.68321532,0.12063847,0.12063847,0.31678471,0.87936151,0.19614623,76.833931,13.566921,13.566921,35.625397,98.89241,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.2314,0,0,44.007435,0,4.4107962,0,0,0,18.868406,66.652031,2.5518999,23.862217,0,4.4107962,0,0,18.868406,0,86.797249,17.07,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,86.133995,32,3,20 BrCCC(=O)O,Propanoic acid 3-bromo-,NIST2DMolFile,2.9560001,590-92-1,13.267965,1,1,0,0,2,0,0,0,11,2,4,6,3,19.68922,1.789929,0,1,3,0,0,5,0,0,2,0,0,2.6925194,-2.3308802,-0.36085594,0.31224287,2.409169,-2.3753846,-0.27902028,0.50842643,2.4122529,-2.0989807,-0.16757864,0.60378659,2.6600871,7.714035,2,0.40000001,0,10,1,5,3,2,0.40000001,9,0,4.9915638,4.7336364,1.9142135,1.9915638,2.7700555,2.6700144,0.85355341,0.90824831,0,0,1.3488334,4,0,-0.70850986,-0.38394773,0.020481944,1.7516589,-0.87290835,-0.27811202,0.19544402,1.7961637,-0.48412633,-0.17511867,0.28824252,2.0125964,2.5631123,4.8839712,2.0490236,0.70313591,0.78118086,-0.82383066,0,0.95452935,2.4515088,-0.99914402,3.9328487,14,1.0069257,4.2108507,6,3.2,5.3333335,7.7815022,4.3978043,7.7572055,5.7035875,2,1,1,0,0.64300001,-0.56182998,2.61007,1,1,0,1,0,2,0,0,0,0.49107382,-0.49107382,0.61571747,0.53264165,0,15.852162,15.808495,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.75859356,0.60411501,0.11583002,0.24140647,0.39588499,0.12557645,88.852425,70.75869,13.566921,28.275419,46.369156,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,117.12785,0,0,0,117.12785,0,2,1,0,0,0,0.16666667,0.85600001,0,7.7454643,23.862217,44.123161,0,0,0,0,18.868406,45.954094,2.6046801,23.862217,0,25.385227,0,0,18.868406,26.483398,45.954094,37.299999,0.85240519,3.321928,1.9086127,4.7417293,117.12785,109.67625,0,0,0,0,75.285507,14.708499,27.133842,152.97499,32,3,20 Brc1cc(O)ccc1,Phenol 3-bromo-,NIST2DMolFile,4.1500001,591-20-8,17.745964,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,1,6,0,0,5,0,0,1,0,0,2.3050578,-2.1490984,-0.65727454,0.69223082,2.1130924,-1.9466593,-0.49372625,0.93674302,2.358305,-1.8239768,-0.45765111,1.0998019,2.4539998,6.7560349,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7205758,3.309401,3.9831276,3.7876937,3.0269544,1.8213673,2.6329932,0,0,1.1184231,4,0,-0.76389039,-0.3937422,0.075105779,1.8551167,-0.76166415,-0.24362537,0.19498275,2.0933299,-0.42920896,-0.19955876,0.4004645,2.1868606,1.167631,3.106245,1.284492,2.1958015,2.1954696,-2.066412,0,3.3662221,3.4488966,-0.096252248,7.9726362,14,1.372686,0.060334846,6.125,2.52,1.8,6.1235204,2.5192943,1.7994354,1.9283687,1,1,1,0,2.4330001,-2.1133201,3.6303618,0,1,6,1,1,0,0,0,0,0.23886983,-0.23886983,0.55000627,0.79515296,65.486183,0,8.458519,0,0,0,0,43.624847,0,0,13.566921,0,0,0,1,0.43612406,0,0,0.56387597,0,131.13647,57.191769,0,0,73.944702,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,131.13647,0,0,0,131.13647,0,3,0,1,0,0,1,2.1547,25.385227,0,0,0,0,3.0551045,0,70.572739,0,51.197521,3.5806799,0,25.385227,3.0551045,5.2434282,0,70.572739,0,45.954094,20.23,0.8112781,4,1.892153,5.6637831,131.13647,150.18378,0,0,0,0,117.56956,0,13.566921,173.009,61,7,36 Oc1cc(N)ccc1,Phenol 3-amino-,DSSTox2DMolFile,2.48,591-27-5,17.129551,1,1,0,0,1,0,6,0,15,2,3,8,6,23.442099,1.5628066,0,0,6,0,0,7,0,1,1,0,0,2.3050578,-2.2236392,-0.72993338,0.76061982,2.1479008,-2.3235435,-0.64907551,0.8031776,2.3599172,-1.8799149,-0.57246035,0.91185158,2.4881759,6.9924488,0,0,6,15,0,8,0,0,0,9,0,5.9831276,4.3339648,3.309401,3.9831276,3.7876937,2.3336492,1.8213673,2.6329932,0,0,0.79682219,4,0,-0.81186199,-0.43006468,0.14648144,1.9307802,-1.3342776,-0.29530063,0.16488904,2.123528,-0.42950651,-0.23668203,0.25113297,2.2392602,1.8846192,5.1300993,0.75974482,0.70926464,0.7093004,-0.91820604,0,3.4921794,3.197747,-0.0010064548,9.996768,14,1.0079836,0.00060031505,6.125,2.52,1.8,4.0319943,1.5429013,1.0328512,0.77762109,2,3,1,0,0.963,-0.74381,3.1872315,1,1,6,1,1,0,0,0,0,0.29024976,-0.29024976,0.4545542,0.65433115,63.233978,6.6995511,8.458519,0,0,0,0,0,0,17.742489,13.566921,0,0,0,1,0.28540561,0,0,0.71459442,0,109.70146,31.30941,0,0,78.392052,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,109.70146,0,0,0,109.70146,0,3,0,1,0,0,1,0.97439998,58.282413,0,0,0,0,0,0,70.572739,0,8.0001755,3.25192,0,25.385227,0,5.2434282,2.7567475,103.46992,0,0,46.25,0.8112781,4,1.892153,5.6637831,109.70146,128.09885,0,0,0,17.742489,78.392052,0,31.30941,109.128,61,7,36 O=Cc1cc(OC)ccc1,Benzaldehyde 3-methoxy-,NIST2DMolFile,3.23,591-31-1,21.018345,1,1,0,0,2,0,6,0,18,0,2,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,0,2,0,0,2.2937491,-2.2506764,-0.57731807,0.53363013,2.2072222,-2.2482412,-0.49837181,0.65430725,2.3463533,-1.965183,-0.38327897,0.72804213,2.5111597,11.619656,2,0.2,6,18,1,10,1,2,0.2,11,0,7.3973413,5.703248,4.8867512,5.6902347,4.8637033,2.958117,2.1100423,3.0412414,0,0,0.77178043,6,0,-0.78874332,-0.39603698,-0.015799472,2.0244107,-0.88683504,-0.29311225,0.12786415,2.16359,-0.48327589,-0.19892508,0.14033899,2.3168457,2.5665069,3.8843069,3.8843069,1.7343102,1.7343102,-1.8188789,0,4.1544614,3.8737788,0,14,14,1,0,8.1000004,4,2.2857144,5.5951948,2.6337521,1.4463648,1.4736356,2,0,1,0,1.826,-1.44137,3.9674673,0,1,6,1,1,2,0,0,0,0.61082733,-0.61082733,0.38344088,0.53645849,65.44252,8.458519,0,35.658428,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.74182743,0.1088146,0.1088146,0.25817257,0.8911854,0.14935799,109.55946,16.070677,16.070677,38.12915,131.61794,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,3,1,1,0,0,0.1,1.5077,10.999887,0,20.14522,0,27.047791,35.383869,0,70.572739,0,5.2434282,3.83815,23.862217,10.999887,0,8.4290028,0,70.572739,0,55.529087,26.299999,0.72192812,4.321928,2.3375406,6.3134742,147.68861,165.9617,16.070677,0,0,0,109.55946,22.058474,16.070677,136.14999,121,11,44 Clc1cc(Cl)cc(O)c1,Phenol 3 5-dichloro-,DSSTox2DMolFile,4.5599999,591-35-5,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4033213,-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 Ic1ccccc1,Benzene iodo-,DougDB3DMolFile,3.3599999,591-50-4,19.243965,1,1,0,0,0,0,6,0,12,0,0,7,7,15.900134,1.3250113,0,0,6,0,0,5,1,0,0,0,0,2.2149367,-2.1364863,-0.65378004,0.6878494,2.0802002,-1.9599688,-0.49053562,0.88840413,2.2733643,-1.7957321,-0.44024888,0.99666011,2.4929023,9.056035,0,0,6,12,0,7,1,0,0,6,0,5.112884,5.922214,3.3867514,4.112884,3.3938468,3.1784151,1.9106836,2.8164966,0,0,1.356479,4,0,-0.74838924,-0.39262396,0.07063999,1.8052003,-0.58118314,-0.24610883,0.26940012,2.0071111,-0.4027347,-0.1923732,0.35206512,2.2182312,0.2108223,0.81015247,0.81015247,2.9512658,2.9512658,-2.8542774,0,3.2912412,3.7752197,0,14,14,1,0,5.1428571,2.34375,1.5,5.8562775,2.7338367,1.7961683,2.287158,0,0,1,0,3.096,-2.3764,4.0644526,0,1,6,1,1,0,0,0,0,0.042523094,-0.042523094,0.70698458,1,82.082565,0,0,0,0,0,0,46.990013,0,0,0,0,0,0,1,0.36405885,0,0,0.63594115,0,129.07259,46.990013,0,0,82.082565,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,129.07259,0,0,0,129.07259,0,3,0,1,0,0,1,2.2911999,0,0,1.6596429,0,0,0,0,88.215919,0,56.782009,3.9159,0,0,1.6596429,0,0,88.215919,0,56.782009,0,0.86312056,3.8073549,1.7608353,5.2548308,129.07259,146.68121,0,0,0,0,129.07259,0,0,204.00999,42,5,30 O=C(CCCC)C,2-Hexanone,DSSTox2DMolFile,1.6569999,591-78-6,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.7140133,-2.580899,0.02297763,0.034142658,2.5529182,-2.4616375,0.123,0.123,2.683888,-2.3385172,0.1057,0.1057,2.7994075,14.076484,3,0.5,0,18,1,6,5,3,0.5,17,0,5.6986704,5.0295687,4.6213202,4.6986704,3.2700555,2.7647843,2.5606601,2.6927054,0,0,0.6976012,5,0,-0.78969294,-0.13702238,-0.12585734,2.1229956,-0.81080425,-0.037,-0.037,2.2246482,-0.52852511,-0.054299999,-0.054299999,2.3408034,1.6573021,2.5098219,2.5098219,1.715726,1.715726,-1.277274,0,0.68980426,2.9990311,0,14,14,1,0,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,1,0,1,0,1.456,-1.16882,3.1214569,0,1,0,1,0,3,0,0,0,0.2960476,-0.2960476,0.51034415,1,61.02544,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.7656,0,5.6876111,23.862217,0,0,0,0,0,56.605217,66.652031,3.0206001,23.862217,0,0,0,0,56.605217,5.6876111,66.652031,17.07,0.80309099,3.5849626,2.2125823,5.195847,128.26782,126.23975,13.566921,0,0,0,106.24239,8.458519,13.566921,100.161,52,4,24 O=C(OCC=C)C,Acetic acid 2-propenyl ester,DSSTox2DMolFile,3.48,591-87-7,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.732069,-2.2914984,-0.37717202,0.28182384,2.3070462,-2.3385808,-0.2608926,0.32227746,2.276902,-2.0449226,-0.14258252,0.36239097,2.5457036,11.619656,2,0.33333334,0,14,2,6,2,3,0.5,12,0,5.6986704,4.3080606,3.4915638,3.9915638,3.2700555,2.0134201,1.3164966,1.7844571,0,0,0.77764767,5,0,-0.75590003,-0.38459539,-0.026135841,1.818646,-0.84486109,-0.27034435,0.021456514,1.8304095,-0.47490177,-0.16132635,0.045518517,2.0515604,2.3801477,3.6831615,3.6831615,0.80571091,0.80571091,-0.79783541,0,1.6480808,2.6835804,0,14,14,1,0,7,4.1666665,6,5.2939663,2.9789441,4.0234241,2.2529185,2,0,1,0,0.847,-0.50230002,2.7889569,0,1,0,1,0,2,0,0,0,0.56298512,-0.56298512,0.48438767,0.52655762,15.808495,0,29.408449,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.75852472,0.35680246,0.12608106,0.2414753,0.64319754,0.11539423,96.683868,45.479126,16.070677,30.779177,81.983917,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.5714286,0.73549998,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,0,65.426811,2.6830001,34.862103,0,0,0,0,17.643185,28.671722,65.426811,26.299999,0.80309099,3.5849626,2.2125823,5.195847,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,100.117,52,4,24 O=C(OCCCC)N,Carbamic acid butyl ester,NIST2DMolFile,2.0339999,592-35-8,18.838722,1,1,0,0,1,0,0,0,19,1,2,8,4,29.047234,1.5288018,0,0,5,0,0,11,0,1,2,0,0,2.7370529,-2.5677886,-0.21083981,0.1608631,2.5319998,-2.5498886,0.123,0.24593639,2.6377146,-2.3322845,0.068793915,0.1057,2.7663395,14.239277,3,0.42857143,0,18,1,7,4,4,0.5714286,17,0,6.4057775,5.0151672,3.6213202,3.6986706,3.7700555,2.6927054,1.7071068,1.7071068,0,0,0.82712603,6,0,-0.79381442,-0.36354563,0.00086309563,2.0622909,-1.3702993,-0.093164064,0.054200001,2.1299024,-0.52833104,-0.11683346,-0.054299999,2.2699282,2.7297614,7.0825157,2.0149245,0.20926137,0.20926137,-0.45536816,0,1.2428622,3.1309328,0,14,14,1,0,8,5.1428571,7.1999998,6.5527749,4.0753732,5.5412593,3.3381252,3,2,1,0,0.87,-0.99011999,3.1427078,0,1,0,1,0,3,0,0,0,0.59494966,-0.59494966,0.68217301,0.47395316,61.02544,0,0,22.058474,0,0,19.199511,0,17.742489,0,0,13.566921,2.503756,0,0.74084443,0.24844977,0.11808287,0.25915557,0.75155026,0.14107268,100.8264,33.813168,16.070677,35.270187,102.28342,19.199511,0.5,1,0,0,0,0,1,0,0,0,1,0,136.09659,0,0,0,136.09659,0,3,0,0,0,0,0.75,0.8818,32.897186,7.3166366,10.999887,20.926258,0,0,0,0,37.736813,57.188232,3.0443399,34.862103,0,0,0,32.897186,37.736813,28.242895,33.326015,52.32,0.75787848,3.8073549,2.4620872,5.5870352,136.09659,128.22713,13.566921,0,0,17.742489,83.083916,21.703266,31.30941,117.14799,79,5,28 S=C=NCCCC,Isothiocyanic acid butyl ester,NIST2DMolFile,4.7210002,592-82-5,18.801138,1,1,0,0,2,0,0,0,16,0,2,7,4,23.861034,1.4913146,0,0,5,0,0,9,0,1,0,0,1,2.4939721,-2.5593109,-0.02824357,0.051540785,2.5172982,-2.457381,0.123,0.31741893,2.6378939,-2.3198216,0.1057,0.42554322,2.7571912,12.298863,3,0.5,0,15,2,6,4,3,0.5,13,0,5.5355339,5.2932787,3.6213202,3.8284271,3.4142137,2.8593137,1.7071068,1.7071068,0,0,0.79502773,6,0,-0.78642482,-0.22275969,-0.10845921,1.9928743,-0.78067994,-0.037,0.059744027,2.1064994,-0.52718019,-0.054299999,0.23625933,2.2241144,3.2174158,1.2577273,1.2577273,1.7948333,1.7948359,-1.8113047,0,1.3846908,3.2711759,6.2634572e-006,14,12.203183,1.0000813,3.734064e-006,7,6,6,6.8675094,5.8650212,5.8413959,5.7540126,1,0,1,0,2.9300001,-1.78881,3.52651,0,1,1,1,0,3,0,0,0,0.32440338,-0.32440338,0.49562514,0.74311215,61.02544,0,20.299505,31.384512,0,0,0,0,22.275568,0,0,5.6825762,0,0,0.95960283,0.19875325,0.040397193,0.040397193,0.80124676,0,134.98503,27.958143,5.6825762,5.6825762,112.70946,0,0.5,1,0,0,0,0,1,0,0,0,1,0,140.6676,0,0,0,140.6676,0,3,1,0,0,0,1,1.8893,0,13.945737,0,18.439579,0,16.78553,0,0,37.736813,78.518044,3.4802001,0,16.78553,0,0,0,37.736813,32.385315,78.518044,44.450001,0.80309099,3.5849626,2.398303,5.1689868,140.6676,133.48969,37.067089,0,0,0,81.324944,22.275568,37.067089,115.2,56,4,22 O=C(CCCCCCCCCCC)C,2-Tridecanone,DSSTox2DMolFile,5.119,593-08-8,41.01862,0,0,1,2,1,0,0,0,40,0,1,14,12,42.559975,1.0639994,0,0,13,0,0,26,0,0,1,0,0,2.8545282,-2.7244222,0.022977512,0.034142766,2.6586678,-2.5562446,0.123,0.123,2.8279819,-2.4715059,0.1057,0.1057,2.912863,29.381382,10,0.76923078,0,39,1,13,12,10,0.76923078,38,0,10.648418,9.9793158,9.5710678,9.6484184,6.7700558,6.2647843,6.0606604,6.1927052,0,0,0.6726082,12,0,-0.80278355,-0.1370225,-0.12585723,2.5533559,-0.81082761,-0.037,-0.037,2.6956422,-0.53434676,-0.054299999,-0.054299999,2.7691615,1.6570879,2.9786479,2.9786479,5.2836084,5.2836084,-4.7381825,0,0.68980438,6.1797309,0,14,14,1,0,14,11.076923,13.090909,13.074988,10.287,12.105148,9.6073141,1,0,1,0,4.5500002,-4.7753601,6.3530021,0,1,0,1,0,10,0,0,0,0.2960476,-0.2960476,0.51034415,1,171.68491,45.216946,0,8.458519,0,0,0,92.642426,0,0,0,0,13.566921,0,0.94321734,0.056782637,0.056782637,0.056782637,0.94321734,0,225.36037,13.566921,13.566921,13.566921,225.36037,0,0.5,1,0,0,0,0,1,0,0,0,1,0,238.92729,0,0,0,238.92729,0,6,1,0,0,0,0,4.4963002,0,5.6876111,23.862217,0,0,0,0,0,188.68405,66.652031,6.2525001,23.862217,0,0,0,0,188.68405,5.6876111,66.652031,17.07,0.56466961,4.7004399,3.4139531,7.217494,238.92729,255.93205,13.566921,0,0,0,216.90184,8.458519,13.566921,198.34999,444,11,52 NC(CC)(C)C,2-Butanamine 2-methyl-,NIST2DMolFile,2.302,594-39-8,18.56831,1,1,0,0,1,0,0,0,19,1,2,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,3.1684899,-2.6899605,0.023034051,0.037431277,2.6177695,-2.7751863,0.123,0.123,2.6614354,-2.426585,0.1057,0.1057,2.8781683,13.551691,1,0.2,0,18,0,5,3,1,0.2,18,0,5.2071066,4.7844572,4.2071066,4.2071066,2.5606601,2.3493352,2.0606601,2.0606601,0,0,0.67033398,3,0,-0.84060115,-0.13696595,-0.13199081,2.2054341,-1.3633794,-0.037,-0.037,2.2592399,-0.52575666,-0.057048123,-0.054299999,2.426959,2.0851495,1.2121584,0.56711394,-2.3346505,0.93498361,-0.7449618,0,0,2.7736895,0.99947357,14,3.7215889,1.0045109,4.5006542,6,1.6326531,5.3333335,6,1.6326531,5.3333335,1.6326531,1,2,1,0,1.198,-0.46529999,2.7542601,0,1,0,1,0,1,0,0,0,0.13433889,-0.13433889,0.57384181,1,104.03384,0,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.14569736,0,0,0.85430264,0,121.77634,17.742489,0,0,104.03384,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,121.77634,0,0,0,121.77634,0,2,0,0,0,0,1,1.1337,32.897186,0,0,0,0,0,0,0,18.868406,99.978043,2.8557401,0,0,0,0,32.897186,18.868406,0,99.978043,26.02,0.85240519,3.321928,1.5058231,4.7979026,121.77634,110.48521,0,0,0,0,104.03384,0,17.742489,87.166,28,3,24 ClC(Cl)(Cl)C(=O)N,2 2 2-trichloroacetamide,DSSTox2DMolFile,2.7119999,594-65-0,13.295586,1,1,0,0,1,0,0,0,9,1,2,7,3,19.774437,2.1971598,0,0,2,3,0,2,0,1,1,0,0,3.6027832,-2.1420178,-0.24977449,0.27467442,2.3108339,-2.5183527,-0.052370775,0.68949997,2.2494152,-1.8489381,-0.049186025,0.63664287,2.5813189,3.7444141,0,0,0,8,1,6,2,1,0.16666667,7,0,6.0773501,5.387279,1,1.0773503,2.9433756,2.4436395,0.25,0.28867513,0,0,1.3511543,3,0,-0.81476855,-0.31862828,0.033639416,1.6089774,-1.370313,-0.13447443,0.52950001,1.6586505,-0.42920011,-0.11633089,0.4253,1.9132252,2.6194596,5.1807451,0,1.4779074,1.4779074,-1.672348,0,1.0138276,2.7708035,0,14,14,1,0,7,1.8518518,2.6666667,10.437516,2.9619212,4.5959301,4.4164429,2,2,1,0,0.56908,-2.27686,2.8645763,1,1,0,1,0,0,0,0,0,0.58802021,-0.58802021,0.53688812,0.45002094,0,0,0,0,0,0,12.949531,0,88.745842,17.742489,0,0,13.566921,0,0.80063534,0.90263861,0.10200325,0.19936465,0.097361393,0.097361393,106.48833,120.05525,13.566921,26.516451,12.949531,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,133.00478,0,0,0,133.00478,0,2,1,0,0,0,0.14285715,0.84189999,32.897186,5.2587838,23.862217,0,0,0,0,0,0,117.44593,2.9484401,23.862217,0,0,0,32.897186,0,5.2587838,117.44593,43.09,0.80309099,3.5849626,1.5566567,5.2844763,133.00478,118.70368,13.566921,0,0,17.742489,88.745842,12.949531,31.30941,162.403,42,6,30 S(=O)(=O)(CC)CC,Ethyl sulfone (8CI),NIST2DMolFile,1.16,597-35-3,18.211929,1,1,0,0,2,0,0,0,17,0,2,7,4,26.267588,1.5451522,0,0,4,0,0,10,0,0,2,0,1,3.3604352,-2.5934985,-0.30829012,0.13827235,2.6127326,-2.6422505,-0.1816,0.123,2.5504158,-2.2769094,0.087059997,0.1057,2.9341168,17.40807,2,0.33333334,0,16,0,6,4,2,0.33333334,16,0,5.9142137,5.4554548,3.4142137,3.4142137,3.1213202,4.1462646,1.4142135,1.4142135,0,0,0.92502481,4,0,-0.91272414,-0.32493606,-0.021727657,2.1103549,-0.85380149,-0.31683612,-0.037,2.0825865,-0.50810987,-0.072939999,-0.054299999,2.3739614,3.2864285,7.8062611,7.8062611,-0.41345295,-0.41345295,-0.30914378,1.3603393,0,2.998791,0,14,14,1,0,7,2.34375,2.6666667,8.802083,3.0722656,3.65625,3.8631909,2,0,1,0,0.47600001,-0.35613,3.0152862,0,1,0,1,0,2,0,0,0,1.0616629,-1.0616629,0.37116307,0.44913825,0,0,58.816898,0,0,0,35.569111,0,0,6.5127993,0,0,0,32.016521,0.49151364,0.2898787,0.24087907,0.50848639,0.71012133,0.2676073,65.329697,38.529324,32.016521,67.585632,94.386009,35.569111,0.5,1,0,0,0,0,1,0,0,0,1,0,132.91533,0,0,0,132.91533,0,2,0,0,0,0,0,0.44100001,0,48.171688,6.8792672,34.467129,0,0,0,0,0,66.652031,3.00018,48.171688,0,0,0,0,0,34.467129,73.531296,34.139999,0.80309099,3.5849626,1.7723389,5.2655835,132.91533,121.19459,32.016521,0,0,0,94.386009,6.5127993,32.016521,122.188,44,6,28 S(=O)(=O)(CCCC)CCCC,Butyl sulfone (8CI),NIST2DMolFile,2.744,598-04-9,30.586273,1,0,0,1,2,0,0,0,29,0,2,11,8,39.8228,1.3731999,0,0,8,0,0,18,0,0,2,0,1,3.4340255,-2.6717269,-0.31143934,0.138565,2.6938467,-2.6857395,-0.1816,0.123,2.7073636,-2.3975692,0.087059997,0.1057,2.9871233,26.153727,6,0.60000002,0,28,0,10,8,6,0.60000002,28,0,8.7426405,8.2838821,6.2426405,6.2426405,5.1213202,6.1462646,3.4142137,3.4142137,0,0,0.82001191,8,0,-0.91271299,-0.30747926,-0.021435,2.4317157,-0.85409641,-0.23181473,-0.037,2.4647946,-0.53123873,-0.072939999,-0.054299999,2.6711869,3.2841141,7.5593648,7.5593648,1.2597824,1.2597824,-1.509239,1.3601469,0,4.8163338,0,14,14,1,0,11,5.625,6.4000001,12.67875,6.580729,7.5862498,7.5850382,2,0,1,0,2.244,-1.79011,4.8916831,0,1,0,1,0,6,0,0,0,1.0616739,-1.0616739,0.3707878,0.44913366,90.433891,0,31.616989,0,0,0,35.569111,0,0,6.5127993,0,0,0,32.016521,0.65543783,0.19642854,0.16322526,0.34456217,0.80357146,0.18133692,128.56367,38.529324,32.016521,67.585632,157.62,35.569111,0.5,1,0,0,0,0,1,0,0,0,1,0,196.14931,0,0,0,196.14931,0,4,0,0,0,0,0,2.0014,0,48.171688,6.8792672,34.467129,0,0,0,0,75.473625,66.652031,4.8469801,48.171688,0,0,0,0,75.473625,34.467129,73.531296,34.139999,0.64681429,4.321928,2.7133174,6.5681958,196.14931,195.30449,32.016521,0,0,0,157.62,6.5127993,32.016521,178.29601,180,10,44 OC(C=C)C,3-Buten-2-ol,NIST2DMolFile,1.947,598-32-3,13.176344,1,1,0,0,1,0,0,0,13,1,2,5,4,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.612699,-2.4192731,-0.43646225,0.55852121,2.3860717,-2.4297788,-0.45598826,0.47028226,2.4067135,-2.1748481,-0.35401335,0.63209587,2.6271985,8.745656,1,0.25,0,12,1,4,2,1,0.25,11,0,4.2844572,3.309021,2.8618073,3.284457,2.2700555,1.5771308,1.3189319,1.6927054,1,1,0.71809322,3,0,-0.79584855,-0.30904463,0.076443017,1.8165286,-0.873887,-0.26867318,-0.0083026746,1.8682429,-0.51427805,-0.18742889,0.14114265,2.0481641,1.3358467,2.4749069,1.3549535,0.67564797,0.67564797,-0.40250719,0,0.69314677,2.0907087,0,14,14,1,0,5,2.25,4,4.1438265,1.7549015,2.830806,1.4544015,1,1,1,0,0.72000003,-0.21144,2.1828306,0,1,0,1,0,1,0,0,0,0.2206364,-0.2206364,0.7891165,0.98944604,45.216946,0,0,8.458519,0,0,0,29.408449,0,0,0,13.566921,0,0,0.85962957,0.44464561,0.14037044,0.14037044,0.55535436,0,83.083916,42.975372,13.566921,13.566921,53.675465,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,0,0.55320001,25.385227,0,6.4686494,0,0,0,0,17.643185,0,65.426811,2.1877799,0,25.385227,0,6.4686494,0,17.643185,0,65.426811,20.23,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,72.106995,18,2,16 ClC(Cl)CO,Ethanol 2 2-dichloro-,DSSTox2DMolFile,2.01,598-38-9,11.349172,1,1,0,0,1,0,0,0,9,1,2,5,3,16.529325,1.8365917,0,0,2,2,0,4,0,0,1,0,0,2.5395389,-2.3150287,-0.31435087,0.29913092,2.3725061,-2.4268997,-0.19896439,0.6240623,2.3251555,-2.0857971,-0.13001825,0.68437153,2.6064475,5.2128282,1,0.25,0,8,0,4,3,1,0.25,8,0,4.2844572,3.9994576,1.2844571,1.2844571,2.2700555,2.0337834,0.40824831,0.40824831,0,0,1.2332975,3,0,-0.7849468,-0.3180694,0.0067444644,1.6167938,-0.89885622,-0.19927636,0.24316479,1.6790605,-0.50148124,-0.12532881,0.32975325,1.8689655,1.9031546,2.7845352,1.4857593,1.170734,1.1707382,-0.90615791,0,0,2.06795,-1.4061949e-005,11.851949,14,1.0001712,8.3832965e-006,5,2.25,4,8.9139929,4.6974592,10.410944,8.3746233,1,1,1,0,0.69836003,-0.79929,2.2596369,1,1,0,1,0,1,0,0,0,0.40611416,-0.40611416,0.52874988,0.53588176,0,0,0,6.8309531,22.058474,0,0,0,59.163895,0,0,13.566921,0,0,0.64942622,0.71571189,0.13350609,0.35057381,0.28428811,0.21706772,65.99485,72.730812,13.566921,35.625397,28.889427,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,101.62024,0,0,0,101.62024,0,2,1,0,0,0,1,0.78240001,25.385227,0,5.0408592,20.926258,0,0,0,0,0,78.297287,2.2579801,0,25.385227,0,5.0408592,0,0,20.926258,78.297287,20.23,0.90438145,3,1.5219281,4.1971598,101.62024,89.94342,0,0,0,0,81.222366,6.8309531,13.566921,114.959,18,2,16 S=C(NC)N,Pseudourea 1-methyl-2-thio- (7CI),NIST2DMolFile,1.63,598-52-7,12.620758,1,1,0,0,1,0,0,0,11,2,3,5,1,18.543972,1.6858157,0,0,2,0,0,6,0,2,0,0,1,2.6693285,-2.3552015,-0.21486534,0.37515458,2.1927276,-2.6533909,-0.12258978,0.56058234,2.033726,-2.0206029,0.03004705,0.62171024,2.5333579,7.6992421,0,0,0,10,1,4,1,1,0.25,9,0,4.2844572,3.8020952,1.5,1.5773503,2.2700555,1.6510476,0,0,0,0,0.95831007,3,0,-0.84798265,-0.26488495,0.07159517,1.605437,-1.3708806,-0.26705346,0.187029,1.5270357,-0.48473421,-0.060586665,0.23423526,1.9441187,3.8314362,5.1365576,0.98332667,-0.4977954,-0.4977954,-0.17470731,0,1.2358623,2.3897967,0,14,14,1,0,5,2.25,4,4.5915918,2.0113919,3.4283679,1.8470981,2,3,1,0,-0.61000001,-0.74539,2.3860223,0,1,0,1,0,0,0,0,0,0.29134744,-0.29134744,0.42460129,0.65341556,0,13.166624,65.283974,0,0,0,0,0,0,17.742489,5.6825762,0,0,0,1,0.22993781,0,0,0.77006221,0,101.87566,23.425066,0,0,78.4506,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,101.87566,0,0,0,101.87566,0,2,0,0,0,0,0.80000001,-0.55059999,50.90794,0.28452146,0,0,0,32.897186,0,0,0,45.192028,2.58461,0,0,18.01075,0,32.897186,0,0.28452146,78.089218,70.139999,0.90438145,3,1.5219281,4.1971598,101.87566,87.760735,31.384512,0,0,23.425066,33.89946,13.166624,54.809578,90.150002,18,2,16 O=C(OC)N,Carbamic acid methyl ester,DSSTox2DMolFile,1.025,598-55-0,9.5579653,1,1,0,0,1,0,0,0,10,1,2,5,1,17.60964,1.760964,0,0,2,0,0,5,0,1,2,0,0,2.6693285,-2.1901653,-0.22763079,0.16086298,2.1703899,-2.4835162,0.123,0.25361285,2.0466912,-1.9460083,0.066881619,0.1057,2.4031267,7.6800351,0,0,0,9,1,4,1,1,0.25,8,0,4.2844572,2.8938468,1.5,1.5773503,2.2700555,1.1051717,0,0,0,0,0.96396554,3,0,-0.79291183,-0.40564889,0.00086298725,1.5532708,-1.3702813,-0.098016605,0.054200001,1.4638513,-0.48203811,-0.12179374,-0.054299999,1.76538,2.7110779,6.956039,1.8804731,-0.82728779,-0.82728779,0.37188193,0,1.2428246,1.7677706,0,14,14,1,0,5,2.25,4,3.5279922,1.4121985,2.0658443,0.99644512,3,2,1,0,-0.52700001,0.054079998,1.7207956,0,1,0,1,0,0,0,0,0,0.59221226,-0.59221226,0.68545574,0.47152489,0,0,0,35.658428,0,0,19.199511,0,17.742489,0,0,13.566921,2.503756,0,0.60223585,0.3813324,0.18123916,0.39776415,0.6186676,0.21652499,53.400917,33.813168,16.070677,35.270187,54.857941,19.199511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,88.671104,0,0,0,88.671104,0,2,0,0,0,0,0.60000002,-0.28850001,32.897186,7.3166366,10.999887,0,0,35.383869,0,0,0,23.862217,1.65924,34.862103,0,0,0,32.897186,0,7.3166366,35.383869,52.32,0.90438145,3,1.5219281,4.1971598,88.671104,72.644714,13.566921,0,0,17.742489,35.658428,21.703266,31.30941,75.067001,18,2,16 N(CC)(C)C,Ethanamine N N-dimethyl-,DSSTox2DMolFile,2.092,598-56-1,15.474723,1,1,0,0,1,0,0,0,16,0,1,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.5395389,-2.5938263,0.024199976,0.039051563,2.4632983,-2.6527634,0.123,0.123,2.4405177,-2.3091707,0.1057,0.1057,2.737612,14.005277,1,0.25,0,15,0,4,3,1,0.25,15,0,4.2844572,4.1543202,3.7071068,3.7071068,2.2700555,1.9177617,0.70710677,0.70710677,0,0,0.63932985,3,0,-0.86457539,-0.13580002,-0.12094843,1.9793096,-0.95292699,-0.037,-0.037,1.9763532,-0.51973796,-0.054299999,-0.054299999,2.2078943,2.1866629,0.939533,0.939533,-2.1608551,0.6969642,-0.57243067,0,0,2.3193038,0.99931115,14,3.8384356,1.0057203,4.3403535,5,2.25,4,5,2.25,4,2.25,1,0,1,0,0.50800002,0.18436,2.3685067,0,1,0,1,0,1,0,0,0,0.27031881,-0.27031881,0.33172131,1,29.408449,88.098427,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,117.50688,0,0,0,117.50688,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,117.50688,0,0,0,117.50688,0,2,0,0,0,0,1,0.5679,0,3.1243138,0,18.439579,0,65.794373,0,0,0,33.326015,2.4228001,0,3.1243138,0,0,0,0,18.439579,99.120392,3.24,0.90438145,3,1.5219281,4.1971598,117.50688,97.056313,0,0,0,0,117.50688,0,0,73.139,18,2,16 OC(C(C)C)C,2-Butanol 3-methyl-,NIST3DMolFile,2.0039999,598-75-4,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,2.9934971,-2.6459353,-0.12926139,0.19574893,2.6066954,-2.6247289,-0.06635616,0.23780508,2.6554666,-2.4083788,-0.04603615,0.27519089,2.842036,13.118484,1,0.2,0,17,0,5,3,1,0.2,17,0,5.1547008,4.6019139,4.1547008,4.1547008,2.6427345,2.3235831,2.0653841,2.0653841,1,1,0.70608479,3,0,-0.80414152,-0.19614403,-0.072093785,2.1536167,-0.88118386,-0.12717023,-0.02745446,2.2118337,-0.5329845,-0.10214135,0.0062422608,2.3579082,1.350631,2.2947125,1.2284554,0.90589827,0.90589827,-0.61025363,0,0,2.6218555,0,14,14,1,0,6,2.2222223,3,6,2.2222223,3,2.2222223,1,1,1,0,1.3710001,-0.44595999,2.6578546,0,1,0,1,0,1,0,0,0,0.22315027,-0.22315027,0.68123013,1,90.433891,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,1,1.0232,25.385227,0,6.4686494,0,4.4107962,0,0,0,0,99.978043,2.65188,0,25.385227,4.4107962,6.4686494,0,0,0,99.978043,20.23,0.85240519,3.321928,1.5655962,4.7883415,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,88.150002,29,4,22 O=C(OC)C(C)(C)C,methyl 2 2-dimethylpropanoate,DSSTox2DMolFile,1.72,598-98-1,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,3.6710057,-2.5937569,-0.018729491,0.04329773,2.6156597,-2.5620618,0.062150504,0.123,2.6670544,-2.3681228,0.1057,0.1057,2.8429921,15.992484,0,0,0,19,1,7,2,2,0.2857143,18,0,6.7844572,5.8164964,5,5.0773501,3.4813805,2.5664966,1.75,1.7886752,0,0,0.76013976,4,0,-0.76011032,-0.22365074,-0.11670227,2.2025037,-0.85591173,-0.15571147,-0.037,2.2435675,-0.52381027,-0.080339663,-0.054299999,2.4095738,2.4122107,3.8712435,3.8712435,0.92981935,0.92981935,-0.96904767,0,0.95501417,3.2147381,0,14,14,1,0,8,2.52,2.8125,7.054143,2.1768301,2.3859844,1.9194587,2,0,1,0,1.386,-0.61137998,3.235841,0,1,0,1,0,1,0,0,0,0.56291175,-0.56291175,0.48132804,0.53053242,88.225349,0,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.80099195,0.10390773,0.10390773,0.19900808,0.8960923,0.095100336,123.88378,16.070677,16.070677,30.779177,138.59227,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,154.66295,0,0,0,154.66295,0,2,0,0,0,0,0.25,1.2055,0,7.7454643,34.862103,0,0,35.383869,0,0,0,99.978043,3.1471,34.862103,0,0,0,0,0,7.7454643,135.36191,26.299999,0.75787848,3.8073549,1.892153,5.6750722,154.66295,136.90114,13.566921,0,0,0,123.88378,17.212255,13.566921,116.16,63,8,34 S(=O)(=O)(CC)c1ccccc1,(Ethylsulphonyl)benzene,NIST2DMolFile,2.21,599-70-2,25.25193,1,1,0,0,2,0,6,0,21,0,2,11,8,33.019386,1.5723517,0,0,8,0,0,10,0,0,2,0,1,2.4643824,-2.4931591,-0.55195856,0.62428397,2.5325325,-2.5195911,-0.45985764,0.71505517,2.5005312,-2.1859159,-0.4269872,0.75918972,2.8524971,17.40807,2,0.18181819,6,21,0,11,3,2,0.18181819,15,0,8.3199911,7.1350994,5.0938582,5.8199911,5.165832,5.0961881,2.6177905,3.5236034,0,0,0.85500991,6,0,-0.88634217,-0.38266718,0.069241159,2.2223866,-0.83030689,-0.33003634,0.144325,2.275151,-0.50049329,-0.18916827,0.16887909,2.5043945,3.2409117,6.6095233,6.6095233,1.27033,1.27033,-1.8986133,1.3573467,3.0648558,4.5485315,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.3703175,3.2848589,2.0044858,2.4995737,2,0,1,0,1.617,-1.85278,4.6251817,0,1,6,1,1,2,0,0,0,1.0346497,-1.0346497,0.38589516,0.4557955,47.425484,0,61.02544,0,0,4.1846013,17.784555,0,6.5127993,0,0,0,0,32.016521,0.68046242,0.22805244,0.18950363,0.31953758,0.77194756,0.13003394,114.96372,38.529324,32.016521,53.98568,130.42007,21.969158,0.5,1,0,0,0,0,1,0,0,0,1,0,168.9494,0,0,0,168.9494,0,3,0,1,0,0,1,1.4802001,0,48.171688,6.8792672,17.233564,0,1.5507339,0,88.215919,0,33.326015,4.4168801,48.171688,0,1.5507339,0,0,88.215919,17.233564,40.20528,34.139999,0.68403846,4.4594316,2.3250134,6.6146426,168.9494,187.3101,32.016521,0,0,0,130.42007,6.5127993,32.016521,170.23199,150,14,52 BrC(C(=O)OCC)(C)C,Propanoic acid 2-bromo-2-methyl- ethyl ester,NIST2DMolFile,3.152,600-00-0,22.548723,1,1,0,0,1,0,0,0,20,0,1,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,3.6227016,-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 OC(C(C)C)C(C)C,3-Pentanol 2 4-dimethyl-,DSSTox2DMolFile,2.2950001,600-36-2,23.790688,1,1,0,0,1,0,0,0,24,1,2,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,1,0,0,3.464227,-2.7147939,-0.11459661,0.17933883,2.6773109,-2.6987019,-0.046796501,0.23254581,2.7187548,-2.4753556,-0.032595865,0.25996116,2.9149168,17.491312,2,0.2857143,0,23,0,7,4,2,0.2857143,23,0,6.7320509,6.1792645,5.7320509,5.7320509,3.5534179,3.2342665,2.9760678,2.9760678,0,0,0.69128907,4,0,-0.80269176,-0.18887466,-0.078846045,2.379324,-0.88776582,-0.11853166,-0.027496127,2.4383788,-0.53317839,-0.096907906,0.00027410683,2.5860994,1.354712,2.4963219,1.4197984,1.3995321,1.3995321,-1.0723966,0,0,3.530627,0,14,14,1,0,8,3.1111112,2.8125,8,3.1111112,2.8125,3.1111112,1,1,1,0,2.3429999,-0.8495,3.5595644,0,1,0,1,0,2,0,0,0,0.2231525,-0.2231525,0.68049228,1,122.05088,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,2,0,0,0,0,1,1.6593,25.385227,0,6.4686494,0,8.8215923,0,0,0,0,133.30406,3.56828,0,25.385227,8.8215923,6.4686494,0,0,0,133.30406,20.23,0.75787848,3.8073549,1.9437546,5.6679201,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,116.20399,65,8,32 O=[N+]([O-])c1c(O)cccc1O,1 3-Benzenediol 2-nitro-,NIST2DMolFile,3.6600001,601-89-8,18.201965,1,1,0,0,2,0,6,0,16,2,4,11,7,28.880585,1.8050365,0,0,6,0,0,5,0,1,4,0,0,2.602212,-2.1373091,-0.63781679,0.71266848,2.2557087,-2.0094059,-0.57439172,0.71108121,2.4392967,-1.888929,-0.48445809,0.86340052,2.4803843,6.7220349,1,0.090909094,6,16,1,11,0,1,0.090909094,9,0,8.4307213,5.3901882,3.2320509,3.8533711,5.1258979,2.7799857,1.7440169,2.4831634,0,0,0.98613614,5,0,-0.74321979,-0.41819063,0.17857182,2.0414517,-0.8102324,-0.25606647,0.1420906,2.2088187,-0.49044698,-0.21693037,0.31403488,2.2743576,4.2887459,5.9693222,1.4432821,1.2036339,1.0608095,-1.5195594,0,4.6420107,3.7225959,-0.92606127,6.0961452,14,1.6207851,1.3310339,9.090909,3.5999999,1.9753087,6.4386897,2.450659,1.2973132,1.4344575,5,2,1,0,1.221,-1.45121,3.5366383,1,1,6,1,1,1,0,0,0,0.88317901,-0.88317901,0.38233542,0.29233918,47.425484,4.0280342,0,0,16.917038,0,6.6995511,0,0,0,27.133842,0,33.931049,0,0.57727522,0.44856128,0.2492456,0.42272478,0.55143869,0.1734792,78.587357,61.064888,33.931049,57.547638,75.070107,23.61659,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,136.13499,0,0,0,136.13499,0,3,0,1,0,0,0,1.006,50.770454,7.0856161,0,50.935009,0,0,0,52.929554,0,13.243604,3.6426001,7.0856161,50.770454,50.935009,10.486856,2.7567475,52.929554,0,0,86.279999,0.68403846,4.4594316,2.139905,6.6383791,136.13499,152.17879,0,0,0,0,75.070107,33.931049,27.133842,155.10899,144,15,52 O=[N+]([O-])c1c(N)c([N+](=O)[O-])ccc1,Benzenamine 2 6-dinitro- (9CI),NIST2DMolFile,3.8399999,606-22-4,20.401964,1,1,0,0,0,0,6,0,18,1,1,13,8,35.184345,1.9546859,0,0,6,0,0,5,0,3,4,0,0,2.6382463,-2.1538503,-0.51049924,0.61990637,2.3192091,-2.3272724,-0.37756214,0.71439755,2.4100933,-1.9214301,-0.34242785,0.78780013,2.5323739,7.3180351,2,0.15384616,6,18,2,13,0,2,0.15384616,10,0,10.008072,6.3368216,3.2320509,3.8533711,6.036581,3.2102025,1.7440169,2.4831634,0,0,1.019224,6,0,-0.77714896,-0.41828492,0.098105915,2.1514163,-1.3342454,-0.17089711,0.20213008,2.2444422,-0.49550107,-0.17162608,0.25144881,2.3705447,6.4403319,6.4781079,2.0722044,1.1487067,1.1487067,-2.1180482,0,5.7103467,4.3600736,0,14,14,1,0,11.076923,4.4814816,2.4793389,7.234879,2.8100429,1.5010126,1.5638707,7,2,1,0,1.1,-2.6862199,4.0315437,1,1,6,1,1,2,0,0,0,1.1206579,-1.1206579,0.27377382,0.23046082,15.808495,39.673058,0,0,6.6995511,0,13.399102,0,17.742489,0,0,0,67.862099,0,0.45428631,0.53109592,0.42102048,0.54571372,0.46890408,0.12469324,73.224045,85.604584,67.862099,87.960747,75.580208,20.098654,0.5,1,0,0,0,0,1,0,0,0,1,0,161.18478,0,0,0,161.18478,0,3,1,1,0,0,0,1.0852,32.897186,14.171232,0,101.87002,0,0,0,52.929554,0,8.2702427,4.4163198,14.171232,0,101.87002,0,8.2702427,85.826744,0,0,117.66,0.6193822,4.7004399,2.440851,7.1213942,161.18478,174.72409,0,0,0,17.742489,75.580208,67.862099,17.742489,183.123,234,19,62 O=[N+]([O-])c1c(O)c2c(cc1)cccc2,2-nitronaphthalen-1-ol,Chemidplus3DMolFile,4.3600001,607-24-9,25.773552,1,1,0,0,1,0,10,0,21,1,2,14,11,34.613014,1.6482387,0,0,10,0,0,7,0,1,3,0,0,2.0540438,-2.194757,-0.62054747,0.68953383,2.2519016,-2.0221708,-0.52231836,0.76003748,2.446825,-1.8891453,-0.46789959,0.85281128,2.5421135,8.9084492,1,0.06666667,11,22,1,15,0,1,0.06666667,10,0,10.129392,7.1750255,5.4641018,6.5520415,6.6983771,4.050396,3.2380338,4.6329932,0,0,0.86222595,7,0,-0.74582517,-0.42720175,0.11591893,2.2494569,-0.80968177,-0.25008726,0.16321677,2.436867,-0.49078339,-0.20417139,0.24173839,2.5439353,3.5694346,4.8409348,2.4616725,2.8228409,2.5745547,-2.9823651,0,6.6859255,5.1249881,-0.98342073,5.2268262,14,1.0880743,2.4440379,10.515555,4.2448978,2.0204082,7.0891247,2.7647715,1.281384,1.3999865,4,1,1,0,2.7509999,-3.69104,5.0515714,1,1,11,1,2,1,0,0,0,0.69996476,-0.69996476,0.44697717,0.36893699,83.459549,19.836529,0,8.458519,0,0,6.6995511,0,0,0,13.566921,0,33.931049,0,0.75516671,0.28621489,0.20446287,0.24483326,0.71378511,0.040370386,125.32152,47.497971,33.931049,40.6306,118.45415,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.95212,0,0,0,165.95212,0,4,1,2,0,0,0,2.4535999,25.385227,7.0856161,0,50.935009,0,0,0,111.00504,0,8.0001755,5.2267199,7.0856161,25.385227,50.935009,5.2434282,7.9026761,105.85911,0,0,66.050003,0.61744827,4.9068904,2.545428,7.3294754,165.95212,211.21378,0,0,0,0,118.45415,33.931049,13.566921,189.17,280,22,72 O=[N+]([O-])c1c2c(nccc2)ccc1,5-nitroquinoline,Chemidplus3DMolFile,3.3900001,607-34-1,23.644758,1,1,0,0,1,0,10,0,19,0,1,13,10,32.671524,1.7195538,0,0,9,0,0,6,0,2,2,0,0,2.0540378,-2.1453466,-0.58824664,0.65600854,2.2263823,-2.0240092,-0.49052933,0.75008279,2.3692753,-1.8591732,-0.45126057,0.80081296,2.5053439,9.1352425,1,0.071428575,11,20,1,14,0,1,0.071428575,8,0,9.2591486,6.6750255,4.9641018,5.9746914,6.2876935,3.7699196,2.6993587,3.8914115,0,0,0.84900886,6,0,-0.73788953,-0.41831332,0.080483206,2.1838655,-0.80933315,-0.2469036,0.15841703,2.3246033,-0.49074689,-0.19349365,0.18723015,2.4695873,4.8937654,3.315613,3.315613,2.2999952,2.303041,-2.9218805,0,6.4725628,4.793788,0.007148555,14,9.1426659,1.0433564,0.0042770221,9.5510206,4.0221605,1.92,6.1510568,2.4831579,1.1430002,1.1749265,4,0,1,0,2.0409999,-2.7636499,4.750102,1,1,11,1,2,1,0,0,0,0.76022875,-0.76022875,0.38053924,0.33976239,63.233978,49.044125,0,0,0,6.6995511,0,0,0,0,0,5.6825762,33.931049,0,0.70797151,0.24978438,0.24978438,0.29202852,0.75021565,0.042244133,112.27811,39.613625,39.613625,46.313175,118.97765,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,158.59128,0,0,0,158.59128,0,3,1,2,0,0,0.92307693,2.1429999,0,23.871145,0,50.935009,0,0,0,110.14738,0,2.7567475,4.8397398,7.0856161,16.78553,50.935009,0,7.4738488,105.43027,0,0,58.709999,0.64772749,4.8073549,2.389801,7.1217313,158.59128,198.00853,5.6825762,0,0,0,118.97765,33.931049,5.6825762,174.159,226,19,66 O=[N+]([O-])c1c2ncccc2ccc1,Quinoline 8-nitro-,DSSTox2DMolFile,3.0799999,607-35-2,23.644758,1,1,0,0,1,0,10,0,19,0,1,13,10,32.671524,1.7195538,0,0,9,0,0,6,0,2,2,0,0,2.0540378,-2.1483374,-0.58396024,0.64350724,2.2241681,-2.0241201,-0.48524681,0.73796475,2.3633733,-1.857042,-0.44397947,0.79176366,2.5028892,9.1352425,1,0.071428575,11,20,1,14,0,1,0.071428575,8,0,9.2591486,6.6750255,4.9641018,5.9746914,6.2876935,3.7699196,2.6993587,3.8914115,0,0,0.84900886,6,0,-0.7295717,-0.418273,0.076989137,2.1811717,-0.80930448,-0.25023437,0.15596962,2.3205519,-0.49070075,-0.2004063,0.18498532,2.4671106,4.7730126,3.2233005,3.2233005,2.3715131,2.371779,-2.9612765,0,6.4718456,4.7936916,0.00062426127,14,10.204363,1.0052441,0.00037227877,9.5510206,4.0221605,1.92,6.1510568,2.4831579,1.1430002,1.1749265,4,0,1,0,2.0409999,-2.7636499,4.750102,1,1,11,1,2,1,0,0,0,0.75415969,-0.75415969,0.40472418,0.34244332,65.44252,40.136036,0,6.6995511,0,0,6.6995511,0,0,0,0,5.6825762,33.931049,0,0.70797151,0.24978438,0.24978438,0.29202852,0.75021565,0.042244133,112.27811,39.613625,39.613625,46.313175,118.97765,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,158.59128,0,0,0,158.59128,0,3,1,2,0,0,0.15384616,2.1429999,0,23.871145,0,50.935009,0,0,0,110.14738,0,2.7567475,4.8397398,7.0856161,16.78553,50.935009,0,7.4738488,105.43027,0,0,58.709999,0.64772749,4.8073549,2.389801,7.1217313,158.59128,198.00853,5.6825762,0,0,0,118.97765,33.931049,5.6825762,174.159,226,19,66 O=C(OCC)C(C(=O)OCC)Cc1ccccc1,Propanedioic acid (phenylmethyl)- diethyl ester,DSSTox2DMolFile,3.71,607-81-8,39.850273,1,0,0,1,2,0,6,0,36,0,2,18,12,49.75568,1.3821023,0,0,14,0,0,18,0,0,4,0,0,2.5234241,-2.476239,-0.52119744,0.53790045,2.5728631,-2.567795,-0.44341555,0.5763514,2.4931924,-2.2534449,-0.38231084,0.67548519,2.7845531,25.425726,6,0.33333334,6,36,2,18,3,8,0.44444445,28,0,13.380469,10.718415,9.0854216,9.9662552,8.68507,6.0578961,4.6640491,5.7138734,0,0,0.78730017,9,0,-0.76679379,-0.38605899,0.049427811,2.4467282,-0.87365973,-0.26794168,0.086718023,2.4576416,-0.51516789,-0.19215418,0.15304253,2.6835847,4.5445652,7.1526823,7.1526823,2.5889673,2.6080494,-3.1395905,0,4.9755769,6.9007082,-0.28141552,7.4071298,14,1.8221843,0.1976205,16.055555,8.9917355,5.6804733,12.515496,6.8981147,4.3065071,4.7962961,4,0,1,0,2.3310001,-2.64715,7.0088625,0,1,6,1,1,6,0,0,0,1.1596363,-1.1596363,0.2426158,0.2595475,74.625397,0,0,46.325489,0,29.416998,0,81.251015,0,0,0,0,27.133842,5.0075121,0.76661247,0.42990696,0.12185822,0.23338753,0.57009304,0.11152931,202.20189,113.39236,32.141354,61.558353,150.36787,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,263.76025,0,0,0,263.76025,0,5,0,1,0,0,0.72222221,1.97147,0,15.490929,69.724205,41.852516,7.5963712,18.868406,0,88.215919,0,66.652031,6.6901999,69.724205,0,4.4107962,3.185575,0,107.08433,57.343445,66.652031,52.599998,0.50325835,5.1699252,2.9927797,8.0640326,263.76025,294.86847,27.133842,0,0,0,202.20189,34.424511,27.133842,250.29399,636,23,80 Oc1c(C)c(C)c(O)cc1,Hydroquinone 2 3-dimethyl- (8CI),NIST2DMolFile,4.4099998,608-43-5,22.351931,1,1,0,0,2,0,6,0,20,2,4,10,8,27.21928,1.3609641,0,0,8,0,0,10,0,0,2,0,0,2.5725961,-2.3480458,-0.54112017,0.60869265,2.3202665,-2.1867201,-0.46758798,0.57510614,2.5080187,-2.0658369,-0.33324504,0.77271217,2.6126673,10.93207,0,0,6,20,0,10,1,0,0,14,0,7.7236147,6.0491276,5.1547008,5.7236147,4.6258979,3.1078973,2.6606836,3.4711971,0,0,0.78879994,5,0,-0.76577365,-0.40652174,0.086508811,2.1627512,-0.76274574,-0.25561178,0.033878971,2.350235,-0.47880009,-0.19038743,0.21620508,2.4422126,1.7815486,5.3432083,1.8231335,1.2939075,1.2934203,-1.3890964,0,3.4273837,3.9459841,-0.003370512,9.4708376,14,1.0228083,0.0020127743,8.1000004,2.9387755,1.550173,6.2298064,2.1862013,1.121933,1.3619611,2,2,1,0,1.88,-0.98192,3.9344132,0,1,6,1,1,0,0,0,0,0.38059154,-0.38059154,0.33295125,0.5,94.850967,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.19534543,0,0,0.80465454,0,138.90186,27.133842,0,0,111.76801,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,138.90186,0,0,0,138.90186,0,3,0,1,0,0,0,1.71464,50.770454,0,0,0,6.37115,0,0,35.286369,0,77.138885,3.9245601,0,50.770454,0,16.858006,0,35.286369,0,66.652031,40.459999,0.72192812,4.321928,2.0399644,6.3537068,138.90186,162.38084,0,0,0,0,111.76801,0,27.133842,138.166,109,14,48 Brc1c(Br)c(Br)c(O)c(Br)c1Br,Phenol pentabromo-,DSSTox2DMolFile,5.6599998,608-71-9,27.278793,0,0,2,2,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,5,6,0,0,1,0,0,1,0,0,2.8055034,-2.1064038,-0.68782002,0.65803391,2.1581099,-1.8707073,-0.073511131,1.3053799,2.4726436,-1.7568182,0.0063166036,1.4136512,2.5473797,7.5432072,0,0,6,13,0,12,1,0,0,7,0,9.4641018,13.267018,3,3.4641016,5.4641018,6.6335092,1.5,2,0,0,1.7542979,5,0,-0.74976039,-0.40912825,0.00802314,1.8896464,-0.76158881,-0.042879086,0.81262511,2.2517109,-0.42681652,0.17921253,0.86233842,2.3256152,2.2077401,2.0303354,0,5.6694741,5.8466802,-5.6621823,0,3.7922311,5.9060688,-0.53579092,6.9377184,14,1.9948782,0.45750886,10.083333,3.3950617,1.5625,20.921522,7.4967351,3.6194925,13.070259,1,1,1,1,5.5760002,-6.4748802,6.3111749,0,1,6,0,1,0,2,0,0,0.42521611,-0.42521611,0.3389456,0.44420233,6.7566237,4.5044155,8.458519,0,0,0,0,218.12425,0,0,13.566921,0,0,0,1,0.92156434,0,0,0.07843563,0,251.41072,231.69116,0,0,19.719559,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,251.41072,0,0,0,251.41072,0,4,0,1,0,0,0,5.2047,25.385227,0,0,0,0,15.275522,0,0,0,235.0139,6.6606798,0,25.385227,15.275522,5.2434282,0,0,0,229.77046,20.23,0.65002245,4.5849624,2.1339197,6.9102907,251.41072,277.93741,0,0,0,0,237.84381,0,13.566921,488.59299,174,21,60 O=C(OCC)C(C(=O)OCC)C,Malonic acid methyl- diethyl ester (8CI),NIST2DMolFile,2.4890001,609-08-5,26.623102,1,0,0,1,2,0,0,0,26,0,2,12,6,36.908463,1.4195563,0,0,8,0,0,14,0,0,4,0,0,3.7571399,-2.4514208,-0.22963661,0.056303572,2.54266,-2.5327997,-0.08949998,0.123,2.4700384,-2.2364175,0.04736742,0.1057,2.7452188,21.052898,4,0.36363637,0,25,2,11,2,6,0.54545456,23,0,9.5604782,7.624557,5.9915638,6.1462646,5.6294274,3.9627609,2.5689142,2.6582305,0,0,0.83508432,8,0,-0.76682788,-0.38251621,-0.10369643,2.2125564,-0.87158829,-0.26932627,-0.037,2.1647136,-0.51516789,-0.13168706,-0.054299999,2.4135056,4.5642157,6.2778883,6.2778883,0.94645703,0.9445855,-1.3408852,0,1.9105914,4.4421787,-0.1771185,7.6670732,14,1.6025958,0.11662256,12,6.5088758,4.5918369,10.190281,5.4375386,3.7868571,4.6175036,4,0,1,0,0.96799999,-1.14499,4.4773564,0,1,0,1,0,4,0,0,0,1.1293708,-1.1293708,0.24881396,0.26651019,88.225349,0,0,46.325489,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.68610162,0.16389519,0.16389519,0.31389835,0.83610481,0.15000317,134.55084,32.141354,32.141354,61.558353,163.96783,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,196.10919,0,0,0,196.10919,0,4,0,0,0,0,0.58333331,0.74870002,0,15.490929,69.724205,41.852516,4.4107962,0,0,0,0,99.978043,4.243,69.724205,0,4.4107962,0,0,0,57.343445,99.978043,52.599998,0.61674827,4.4594316,2.7096725,6.8464885,196.10919,191.698,27.133842,0,0,0,134.55084,34.424511,27.133842,174.196,219,14,48 BrC(C(=O)OCC)C(Br)C,Butyric acid 2 3-dibromo- ethyl ester (8CI),NIST2DMolFile,4.4380002,609-11-0,24.931931,1,1,0,0,1,0,0,0,20,0,1,10,7,33.709507,1.6854753,0,2,6,0,0,10,0,0,2,0,0,3.6068528,-2.4736056,-0.16033684,0.045932069,2.5396252,-2.5536251,-0.018580982,0.44411635,2.5218775,-2.2231226,0.066837922,0.49088597,2.8180873,16.38607,3,0.33333334,0,19,1,9,3,4,0.44444445,18,0,8.1462641,9.106226,4.3618073,4.4391575,4.591423,4.8711758,1.9064655,1.9511237,2,2,1.314248,6,0,-0.76326644,-0.31618509,-0.11406793,2.0867596,-0.90817553,-0.19133355,0.1220158,2.1326265,-0.51424819,-0.10546733,0.2311714,2.3698492,2.9241147,3.7689164,3.7689164,2.7829247,2.7829247,-2.6132894,0,0.95522934,4.414753,0,14,14,1,0,10,4.7603307,3.7024794,14.628612,7.2681489,5.8511934,10.632293,2,0,1,0,2.503,-2.8401899,4.7434049,1,1,0,1,0,3,0,0,0,0.71433568,-0.71433568,0.39619073,0.4209688,58.816898,2.2522078,0,24.310682,0,14.708499,0,0,87.249695,0,0,0,13.566921,2.503756,0.84868306,0.50794482,0.079006843,0.15131694,0.49205518,0.07231009,172.62949,103.32037,16.070677,30.779177,100.08829,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,203.40866,0,0,0,203.40866,0,3,1,0,0,0,0.69999999,2.0964,0,7.7454643,43.422756,20.926258,0,0,0,0,0,158.56021,4.7737002,34.862103,0,0,8.5606508,0,0,28.671722,158.56021,26.299999,0.68007702,4.1699252,2.4110348,6.3143601,203.40866,200.77794,13.566921,0,0,0,172.62949,17.212255,13.566921,273.952,128,11,40 BrC(C(=O)OCC)C(C)C,Butanoic acid 2-bromo-3-methyl- ethyl ester,NIST2DMolFile,3.0209999,609-12-1,25.642309,1,1,0,0,1,0,0,0,23,0,1,10,7,34.284725,1.4906402,0,1,7,0,0,13,0,0,2,0,0,3.6068528,-2.5839305,-0.15713196,0.045932066,2.5973954,-2.5822699,-0.018576179,0.30431208,2.6361315,-2.343698,0.066837944,0.32515284,2.8497963,18.37569,3,0.33333334,0,22,1,9,3,4,0.44444445,21,0,8.1462641,8.1422653,5.3618073,5.4391575,4.591423,4.3146324,2.4838157,2.5284741,1,1,1.0459632,6,0,-0.7788468,-0.31226453,-0.11406793,2.2149179,-0.89478654,-0.19135047,0.032630235,2.2645137,-0.52724022,-0.10544914,0.063914783,2.4586573,2.6464736,3.6238375,3.6238375,2.1924496,2.1924496,-2.0772254,0,0.95519722,4.2691412,0,14,14,1,0,10,4.7603307,3.7024794,11.625581,5.6328406,4.4444041,6.5485048,2,0,1,0,2.5940001,-2.1501999,4.484519,1,1,0,1,0,3,0,0,0,0.63506871,-0.63506871,0.44428131,0.47354549,90.433891,0,2.2522078,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.83727515,0.3156012,0.08496324,0.16272485,0.68439877,0.077761613,158.36942,59.695526,16.070677,30.779177,129.45306,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,189.14859,0,0,0,189.14859,0,3,1,0,0,0,0.30000001,1.969,0,7.7454643,39.142429,20.926258,4.4107962,0,0,0,0,145.93214,4.4186001,34.862103,0,4.4107962,4.2803254,0,0,28.671722,145.93214,26.299999,0.68007702,4.1699252,2.4110348,6.3143601,189.14859,187.36702,13.566921,0,0,0,158.36942,17.212255,13.566921,209.08299,128,11,40 Ic1c(O)c(I)cc(I)c1,Phenol 2 4 6-triiodo-,DSSTox2DMolFile,5.6700001,609-23-4,29.412378,0,0,2,2,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,0,0,3,3,0,1,0,0,2.5427721,-2.1283841,-0.66382462,0.68330204,2.1342602,-1.9750575,-0.36426529,1.067178,2.3547621,-1.7704778,-0.14543517,1.3161268,2.603724,14.049621,0,0,6,13,0,10,1,0,0,7,0,7.7236147,11.208302,3.1547005,3.7236147,4.6090608,5.6815014,1.6547005,2.2996597,0,0,2.0853581,5,0,-0.75176781,-0.39602834,0.050291985,1.8710387,-0.76172942,-0.20457704,0.52930087,2.1270115,-0.42677221,-0.052453268,0.7370007,2.4001622,1.6297075,1.8958333,0.28833276,4.5219889,4.5250373,-5.1377001,0,3.8723025,6.2662978,-0.010368601,8.9797535,14,1.0593849,0.0062136636,8.1000004,2.9387755,1.75,16.100479,6.2847228,3.9673145,10.118705,1,1,1,0,5.2379999,-3.9974899,6.7669263,0,1,6,1,1,0,1,0,0,0.31225175,-0.31225175,0.45307395,0.6054706,34.657082,6.0801878,8.458519,0,0,0,0,140.97005,0,0,13.566921,0,0,0,1,0.75852782,0,0,0.24147217,0,203.73276,154.53696,0,0,49.195789,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,203.73276,0,0,0,203.73276,0,3,0,1,0,0,0,3.2060001,25.385227,0,4.978929,0,0,0,0,35.286369,0,175.58945,6.6257801,0,25.385227,4.978929,5.2434282,0,35.286369,0,170.34602,20.23,0.72192812,4.321928,2.0634208,6.3502398,203.73276,224.79449,0,0,0,0,190.16583,0,13.566921,471.80099,110,13,48 O=C(N)c1occc1,furan-2-carboxamide,Chemidplus3DMolFile,1.5599999,609-38-1,14.837965,1,1,0,0,1,0,5,0,13,1,2,8,2,22.886435,1.7604951,0,0,5,0,0,5,0,1,2,0,0,2.3112392,-2.059793,-0.61110622,0.64191335,2.1795275,-2.4500656,-0.48881093,0.67918497,2.2052567,-1.7559745,-0.45496762,0.78229958,2.4513257,7.6800351,1,0.125,5,13,1,8,0,1,0.125,7,0,5.9831276,4.1258979,2.7320509,3.2760208,3.8045304,2.1379676,1.2053418,1.7415817,0,0,0.88212234,4,0,-0.8294909,-0.40421948,0.1015473,1.8484507,-1.3702651,-0.24808283,0.17391588,1.8935235,-0.42888561,-0.20342657,0.24449514,2.1075616,2.2587106,6.2724996,1.4789852,0.44447663,0.44447663,-0.88360584,0,3.5011463,2.9246624,0,14,14,1,0,6.125,2.52,1.4876033,3.9562798,1.508516,0.83182979,0.74601388,3,2,1,0,-0.43599999,-1.38857,2.9003847,0,1,5,1,1,1,0,0,0,0.80543834,-0.80543834,0.41142598,0.55308563,31.616989,0,0,22.058474,8.458519,0,12.949531,0,17.742489,0,0,0,13.566921,2.503756,0.65583223,0.31050685,0.14757729,0.34416777,0.68949312,0.19659048,71.417953,33.813168,16.070677,37.478729,75.083511,21.408051,0.5,1,0,0,0,0,1,0,0,0,1,0,108.89668,0,0,0,108.89668,0,2,0,1,0,0,0.25,0.37850001,32.897186,5.2587838,0,0,29.311037,9.5073462,0,55.192799,0,0,2.72259,33.369564,0,0,5.4488211,32.897186,55.192799,5.2587838,0,56.23,0.8112781,4,1.9241743,5.6553364,108.89668,120.23276,13.566921,0,0,17.742489,31.616989,45.97028,31.30941,111.1,62,6,36 Clc1c(O)c([N+](=O)[O-])cc(Cl)c1,Phenol 2 4-dichloro-6-nitro-,NIST2DMolFile,4.75,609-89-2,20.426378,1,1,0,0,1,0,6,0,15,1,2,12,9,31.583809,2.1055872,0,0,6,2,0,3,0,1,3,0,0,2.6393769,-2.1011667,-0.66637397,0.6650784,2.2468903,-1.9802247,-0.37859735,0.97477078,2.4358623,-1.8519597,-0.34393895,1.0049551,2.4920552,5.3756208,1,0.083333336,6,15,1,12,1,1,0.083333336,8,0,9.3009653,7.1334109,3.1547005,3.7236147,5.5197444,3.600956,1.6547005,2.2996597,0,0,1.1206274,5,0,-0.73083252,-0.43692201,0.085819654,2.0141206,-0.80964935,-0.16449738,0.40822607,2.2129641,-0.49068373,-0.11242094,0.4410798,2.2783422,4.1097617,3.4492741,1.2607763,2.7927358,2.934185,-3.1713843,0,4.8619461,4.3812814,-0.98165768,5.2714944,14,1.0958339,2.383791,10.083333,3.8062284,2.25,9.5367689,3.5802765,2.1073565,2.8453557,4,1,1,0,2.7869999,-3.28174,4.3329182,1,1,6,1,1,1,0,0,0,0.86091465,-0.86091465,0.36538768,0.29996273,15.808495,28.876022,0,0,8.458519,0,6.6995511,0,59.163895,0,13.566921,0,33.931049,0,0.70517832,0.64059466,0.20378463,0.29482165,0.35940534,0.091037028,117.41533,106.66187,33.931049,49.089119,59.842587,15.158071,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,166.50446,0,0,0,166.50446,0,3,1,1,0,0,0,2.6071999,25.385227,7.0856161,0,50.935009,0,0,7.0012131,35.286369,0,86.297462,4.4781199,7.0856161,25.385227,50.935009,12.244641,2.7567475,35.286369,0,78.297287,66.050003,0.65002245,4.5849624,2.2602959,6.8925805,166.50446,182.91182,0,0,0,0,119.00648,33.931049,13.566921,208,184,17,58 O=[N+]([O-])c1c(C(=O)N)cccc1,Benzamide 2-nitro- (9CI),DSSTox2DMolFile,2.28,610-15-1,20.926758,1,1,0,0,1,0,6,0,18,1,2,12,7,33.142502,1.8412502,0,0,7,0,0,6,0,2,3,0,0,2.5854459,-2.1676178,-0.58470666,0.64413494,2.2776952,-2.4576108,-0.50321871,0.70968896,2.3234222,-1.8986244,-0.43669635,0.78885633,2.5275078,8.1132421,2,0.16666667,6,18,2,12,0,2,0.16666667,10,0,9.1378279,6.0587096,3.809401,4.5604777,5.6258979,3.1589048,2.0773504,2.9831634,0,0,0.92280799,5,0,-0.8160646,-0.44559866,0.090237387,2.1032467,-1.3703469,-0.27061343,0.16303998,2.1583867,-0.49122706,-0.20506467,0.22058716,2.3523178,4.7687407,7.1835566,2.3787475,1.1213793,1.1213793,-1.890115,0,5.4585238,4.2686186,0,14,14,1,0,10.083333,4.296875,2.4930749,6.4012899,2.5998101,1.4517874,1.3868449,5,2,1,0,0.78200001,-2.4272299,4.1123996,1,1,6,1,1,2,0,0,0,0.88226098,-0.88226098,0.34309176,0.29856831,47.425484,19.836529,2.2085397,0,0,6.6995511,12.949531,0,0,17.742489,0,0,47.497971,0,0.56499732,0.42265108,0.30770886,0.43500265,0.57734895,0.1272938,87.213043,65.240456,47.497971,67.147049,89.119637,19.649082,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,154.36009,0,0,0,154.36009,0,3,1,1,0,0,0.083333336,0.69370002,32.897186,12.344399,0,50.935009,27.047791,0,0,70.572739,0,2.7567475,4.1614299,30.947832,0,50.935009,3.185575,35.653934,70.572739,5.2587838,0,88.910004,0.65002245,4.5849624,2.2819316,6.8899331,154.36009,173.4792,13.566921,0,0,17.742489,76.170105,46.880581,31.30941,166.136,188,16,56 O=[N+]([O-])c1c([N+](=O)[O-])ccc(C)c1,Benzene 4-methyl-1 2-dinitro-,DSSTox2DMolFile,4.52,610-39-9,21.728758,1,1,0,0,0,0,6,0,19,0,0,13,9,35.549362,1.8710191,0,0,7,0,0,6,0,2,4,0,0,2.6438777,-2.2447348,-0.25814626,0.39908069,2.3467839,-2.1338036,-0.10794783,0.51697004,2.4367537,-1.9999262,-0.046865404,0.60312825,2.5533249,9.0712423,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,6.7594709,4.2320509,4.8533711,6.0197444,3.4155443,2.2380338,3.0436769,0,0,0.9601354,6,0,-0.74731493,-0.41814625,0.023876064,2.1901088,-0.81512862,-0.1265,0.11963893,2.2803829,-0.49265829,-0.083898857,0.1767,2.3979244,5.5774026,3.0313613,3.0313613,2.6469302,2.6469302,-2.9579556,0,5.4393501,4.4461412,0,14,14,1,0,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,6,0,1,0,2.109,-3.43926,4.2426376,1,1,6,1,1,2,0,0,0,1.0478488,-1.0478488,0.3397052,0.24634269,45.216946,39.673058,0,0,0,0,13.399102,2.2085397,0,0,0,0,67.862099,0,0.51733589,0.41619593,0.40307793,0.48266408,0.58380407,0.079586141,87.098541,70.070633,67.862099,81.2612,98.289101,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,168.35974,0,0,0,168.35974,0,3,1,1,0,0,0,1.81142,0,14.171232,0,101.87002,3.185575,0,0,52.929554,0,38.839512,4.4487801,14.171232,0,101.87002,3.185575,5.513495,52.929554,0,33.326015,91.639999,0.6193822,4.7004399,2.410059,7.1254349,168.35974,183.39809,0,0,0,0,100.49764,67.862099,0,182.13499,234,18,62 Brc1c(C(=O)O)cc(Br)cc1,2 5-dibromobenzoic acid,Chemidplus3DMolFile,2.6900001,610-71-9,22.691172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,2,7,0,0,4,0,0,2,0,0,2.5185201,-2.1395547,-0.64471072,0.67486089,2.1829271,-2.0857034,-0.41223794,0.92256474,2.3412681,-1.8173935,-0.34160852,0.98057711,2.5175946,7.9108281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,8.5154343,3.7320509,4.4307213,5.1090608,4.3797259,1.9880339,2.7996597,0,0,1.3280834,5,0,-0.71863765,-0.43655115,0.0925247,1.9573541,-0.85405511,-0.26826277,0.39695618,2.1396499,-0.40243578,-0.18475682,0.47241536,2.3039997,2.8326395,4.3736782,1.5106008,2.8042455,3.144043,-3.2744265,0,4.4532909,4.659503,-0.9996596,3.5321071,14,1.0030631,4.7606487,9.090909,3.5999999,2.2145329,10.416866,4.1844549,2.6066689,3.9626279,2,1,1,0,3.214,-3.5350599,4.8728399,0,1,6,1,1,1,0,0,0,0.49868494,-0.49868494,0.65118986,0.51454079,51.929901,2.2085397,0,0,0,0,14.708499,87.249695,0,13.566921,0,0,13.566921,0,0.84568387,0.62426043,0.074042924,0.15431614,0.37573954,0.080273211,154.95506,114.38354,13.566921,28.275419,68.846939,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,183.23048,0,0,0,183.23048,0,3,0,1,0,0,0.72727275,2.9098001,0,7.7454643,0,25.385227,27.047791,6.110209,0,52.929554,0,91.908188,4.8801298,23.862217,0,31.495436,3.185575,0,52.929554,7.7454643,91.908188,37.299999,0.68403846,4.4594316,2.2397416,6.6242061,183.23048,207.73018,0,0,0,0,141.38814,14.708499,27.133842,279.91501,148,14,52 Clc1c([N+](=O)[O-])cc(O)cc1,Phenol 4-chloro-3-nitro-,NIST2DMolFile,4.27,610-78-6,18.913172,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,1,0,4,0,1,3,0,0,2.5185201,-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,-0.0061180461,9.210722,14,1.0379837,0.0036585662,9.090909,3.5999999,2.2145329,7.4451408,2.8832083,1.7384502,1.9514447,4,1,1,0,2.1600001,-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 Clc1c([N+](=O)[O-])ccc(Cl)c1,Benzene 2 4-dichloro-1-nitro-,DSSTox2DMolFile,3.99,611-06-3,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.4838595,-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 Oc1c(C#N)cccc1,Benzonitrile 2-hydroxy-,NIST2DMolFile,3.04,611-20-1,17.555965,1,1,0,0,2,0,6,0,14,1,3,9,6,22.041843,1.5744175,0,0,7,0,0,5,0,1,1,0,0,2.3659635,-2.1438563,-0.66886419,0.71321529,2.1320763,-1.9764642,-0.57824594,0.78838229,2.3229191,-1.8325959,-0.48693788,0.88797498,2.4421675,6.1260352,0,0,6,14,0,9,0,1,0.11111111,7,1,6.6902347,4.7038283,3.809401,4.6902347,4.342535,2.5245638,2.0773504,3.0580783,0,0,0.77805269,5,0,-0.75621837,-0.44588214,0.13670853,1.9046949,-0.7617743,-0.31436288,0.16824758,2.0732088,-0.42768845,-0.21122718,0.27651912,2.1981077,2.5762684,3.763854,1.6795028,1.5265344,1.5051777,-1.757651,0,4.528511,3.4516206,-0.11129981,7.9022608,14,1.4179672,0.070344664,7.1111112,3.2396693,1.704142,4.3408594,1.835263,0.89604509,0.88517988,2,1,1,0,1.256,-1.37386,3.5178428,0,1,6,1,1,1,0,0,0,0.38001025,-0.38001025,0.36950162,0.50199854,63.233978,2.2085397,28.758026,0,0,0,0,0,0,0,31.30941,0,0,0,1,0.24945758,0,0,0.7505424,0,125.50996,31.30941,0,0,94.200546,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.50996,0,0,0,125.50996,0,3,0,1,0,0,0,1.2638839,25.385227,0,0,47.661102,3.185575,0,0,70.572739,0,5.2434282,3.2821801,0,56.444584,0,25.03075,0,70.572739,0,0,44.02,0.7642045,4.1699252,2.0751474,6.0174446,125.50996,146.62631,17.742489,0,0,0,73.901039,20.299505,31.30941,119.123,86,10,40 O=[N+]([O-])c1c(C#N)cccc1,Benzonitrile 2-nitro- (9CI),Chemidplus3DMolFile,4.0799999,612-24-8,18.791172,1,1,0,0,1,0,6,0,15,0,1,11,7,26.951874,1.7967917,0,0,7,0,0,4,0,2,2,0,0,2.4950938,-2.1020131,-0.59377104,0.65328383,2.2209151,-2.0165098,-0.49985588,0.73963654,2.3161056,-1.8513697,-0.43958917,0.811858,2.4570122,6.2888279,1,0.090909094,6,15,1,11,0,2,0.18181819,7,1,8.2675848,5.5203247,3.809401,4.6902347,5.2532187,2.8897123,2.0773504,3.0580783,0,0,0.86592633,5,0,-0.727328,-0.44223565,0.099153362,2.001827,-0.80918992,-0.27013576,0.18223721,2.1025002,-0.49097693,-0.19619493,0.25534692,2.2485185,4.5539184,2.5750184,2.5750184,2.1666853,2.1666853,-2.6032159,0,5.5229483,3.9273419,0,14,14,1,0,9.090909,4.1326532,2.2145329,5.4815207,2.3468571,1.1905329,1.169486,4,0,1,0,1.499,-2.5260401,3.8834617,1,1,6,1,1,2,0,0,0,0.70718992,-0.70718992,0.42051807,0.36522147,47.425484,19.836529,22.508045,0,0,6.6995511,0,0,0,0,17.742489,0,33.931049,0,0.72573417,0.34880814,0.22904231,0.2742658,0.65119183,0.045223497,107.51255,51.673538,33.931049,40.6306,96.469612,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0.18181819,1.466484,0,7.0856161,0,98.596107,3.185575,0,0,70.572739,0,2.7567475,3.7811401,7.0856161,31.059357,50.935009,19.787321,2.7567475,70.572739,0,0,69.610001,0.68403846,4.4594316,2.2482128,6.6247077,148.14314,166.39868,17.742489,0,0,0,76.170105,54.230553,17.742489,148.121,150,14,50 O=[N+]([O-])c1c(CO)cccc1,Benzenemethanol 2-nitro- (9CI),NIST2DMolFile,2.8499999,612-25-9,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4881821,-2.2691653,-0.60938901,0.66646016,2.3308375,-2.17644,-0.54119039,0.65170234,2.4413128,-2.0307064,-0.47823167,0.7908439,2.5636277,8.9084492,2,0.18181819,6,18,1,11,2,2,0.18181819,11,0,8.2675848,5.7274318,4.0165076,4.6902347,5.2532187,3.0858865,2.1809037,3.0580783,0,0,0.89277524,5,0,-0.78427893,-0.42952815,0.10890388,2.1182106,-0.80974996,-0.26940072,0.11095295,2.2308342,-0.49635431,-0.2129118,0.21015066,2.3591983,4.1516867,4.368906,3.0374575,1.5017858,1.5017858,-1.8028575,0,4.2504935,3.9443157,0,14,14,1,0,9.090909,4.1326532,2.2145329,6.4386897,2.8132565,1.4544272,1.6466987,4,1,1,0,1.317,-1.94613,3.9190488,1,1,6,1,1,2,0,0,0,0.73155999,-0.73155999,0.39147308,0.35308805,47.425484,22.045069,0,0,22.058474,6.6995511,0,0,0,0,0,13.566921,33.931049,0,0.47671857,0.32593903,0.32593903,0.5232814,0.674061,0.1973424,69.470551,47.497971,47.497971,76.255997,98.228577,28.758026,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0.090909094,1.3535,25.385227,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,23.683006,3.92242,7.0856161,25.385227,50.935009,3.185575,2.7567475,91.498993,0,0,66.050003,0.68403846,4.4594316,2.2482128,6.6247077,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,150,14,50 BrCC(=O)c1cc2c(cc1)cccc2,2-bromo-1-naphthalen-2-ylethanone,Chemidplus3DMolFile,5.9590001,613-54-7,30.973137,0,0,1,1,1,0,10,0,23,0,1,14,12,32.49305,1.4127413,0,1,12,0,0,9,0,0,1,0,0,1.9105552,-2.2453706,-0.64318824,0.66190827,2.2878602,-2.2608893,-0.53297389,0.76527637,2.3837056,-1.9177934,-0.45696798,0.85508412,2.6151946,12.086863,2,0.13333334,11,24,1,15,2,2,0.13333334,12,0,9.9662552,9.1207676,6.7485585,7.9662552,6.8088617,5.5117917,3.9189374,5.5244045,0,0,0.94742841,8,0,-0.74963027,-0.40101585,0.087949254,2.2542343,-0.86225963,-0.26956657,0.19557638,2.4196072,-0.41835031,-0.21525651,0.27125028,2.5912962,1.9447994,3.5356705,3.5356705,4.0014119,4.0014119,-4.0950155,0,6.1876888,5.8747287,0,14,14,1,0,10.515555,4.6799998,2.3431952,8.6889267,3.8054342,1.8819752,2.3617957,1,0,1,0,3.652,-4.6612,6.126421,1,1,11,1,2,2,0,0,0,0.36237699,-0.36237699,0.50908375,0.80138886,117.28508,0,15.852162,8.458519,0,0,0,15.808495,43.624847,0,0,0,13.566921,0,0.93175167,0.28770301,0.068248346,0.068248346,0.71229702,0,185.22061,57.191769,13.566921,13.566921,141.59576,0,0.5,1,0,0,0,0,1,0,0,0,1,0,198.78754,0,0,0,198.78754,0,4,1,2,0,0,1,3.4173999,0,5.6876111,0,18.737934,27.047791,0,0,128.64822,0,45.954094,6.2072501,23.862217,0,0,3.185575,5.1459289,123.50229,24.425547,45.954094,17.07,0.61744827,4.9068904,2.7093966,7.3030367,198.78754,253.35423,13.566921,0,0,0,176.7621,8.458519,13.566921,249.10699,299,20,70 O=C(C#N)c1ccccc1,Glyoxylonitrile phenyl- (8CI),NIST2DMolFile,3.3099999,613-90-1,19.315966,1,1,0,0,2,0,6,0,15,0,2,10,6,22.993719,1.5329145,0,0,8,0,0,5,0,1,1,0,0,2.2942917,-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,-0.19436623,0.23035821,2.2460797,3.0576444,2.1361907,2.1361907,2.3706014,2.3706014,-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 N(CC)(C)c1ccccc1,Aniline N-ethyl-N-methyl- (8CI),NIST2DMolFile,3.29,613-97-8,25.608309,1,1,0,0,0,0,6,0,23,0,0,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.2750158,-2.5470543,-0.53132969,0.54328424,2.4381938,-2.5956018,-0.45367986,0.65524697,2.4646246,-2.242831,-0.35232586,0.72376871,2.7428787,16.19169,2,0.2,6,23,0,10,3,2,0.2,17,0,7.3973413,6.5410719,6.0938582,6.8199911,4.842535,3.6048386,2.6177905,3.5236034,0,0,0.6720224,6,0,-0.84198046,-0.36355758,0.01213934,2.2110085,-0.98060054,-0.2458014,0.123921,2.3256583,-0.50738937,-0.17140445,0.15190808,2.5042565,1.1257029,2.3376615,2.3376615,2.2467401,2.2467401,-2.1252408,0,3.3094137,4.356267,0,14,14,1,0,8.1000004,4,2.2857144,5.8646264,2.7785077,1.5341843,1.629491,1,0,1,0,2.1619999,-1.6395,4.4295645,0,1,6,1,1,2,0,0,0,0.25079966,-0.25079966,0.37535688,1,115.15047,54.198967,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,169.34944,0,0,0,169.34944,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.34944,0,0,0,169.34944,0,3,0,1,0,0,1,2.1427,3.1243138,0,0,18.439579,0,32.897186,0,88.215919,0,36.082764,4.5386,0,0,3.1243138,0,2.7567475,88.215919,18.439579,66.223206,3.24,0.72192812,4.321928,2.3375406,6.3134742,169.34944,181.69931,0,0,0,0,169.34944,0,0,135.20999,121,11,44 Ic1c(N)cccc1,Benzenamine 2-iodo-,NIST2DMolFile,3.3499999,615-43-0,21.010757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,0,0,6,1,1,0,0,0,2.3570278,-2.209275,-0.61028069,0.65385681,2.1326163,-2.3275514,-0.44376934,0.86223608,2.3150032,-1.8475591,-0.37661874,0.97778928,2.5480974,9.4892416,0,0,6,14,0,8,1,0,0,8,0,5.9831276,6.422214,3.309401,3.9831276,3.8045304,3.3837569,1.8273503,2.6498299,0,0,1.3605738,4,0,-0.80824298,-0.37385902,0.063837394,1.8938056,-1.3343489,-0.22859539,0.27854866,2.0879166,-0.40592432,-0.16831639,0.35414737,2.302937,1.2694675,2.834661,0.35082641,2.2693925,2.2693925,-2.5283985,0,3.513036,4.1369309,0,14,14,1,0,6.125,2.52,1.4876033,6.4028502,2.6528511,1.5756171,2.1232259,1,2,1,0,2.4219999,-2.09728,4.3509254,1,1,6,1,1,0,0,0,0,0.14138897,-0.14138897,0.5329833,0.70695734,66.274071,6.6995511,0,0,0,0,0,46.990013,17.742489,0,0,0,0,0,1,0.47007716,0,0,0.52992284,0,137.70613,64.732506,0,0,72.973625,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,137.70613,0,0,0,137.70613,0,3,0,1,0,0,0,1.8734,32.897186,0,1.6596429,0,0,0,0,70.572739,0,59.538757,4.3571401,0,0,1.6596429,0,2.7567475,103.46992,0,56.782009,26.02,0.8112781,4,1.8352377,5.6729054,137.70613,156.53468,0,0,0,17.742489,119.96364,0,17.742489,219.02499,60,8,36 Brc1c(O)ccc(Br)c1,Phenol 2 4-dibromo-,DougDB3DMolFile,4.4000001,615-58-7,20.129171,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,2,6,0,0,4,0,0,1,0,0,2.4091668,-2.138015,-0.65348566,0.6939292,2.1245246,-1.9277401,-0.4292224,1.0172503,2.3919156,-1.8076415,-0.37704161,1.07989,2.4801738,6.9528279,0,0,6,13,0,9,1,0,0,7,0,6.8533711,7.6071863,3.2320509,3.8533711,4.1983771,3.9256017,1.7380339,2.4663265,0,0,1.3610258,5,0,-0.75786215,-0.38927442,0.068558782,1.8637685,-0.76166928,-0.19406474,0.51424778,2.1372998,-0.42807049,-0.14947917,0.591241,2.224761,1.4608709,3.0460677,1.162553,3.0236766,3.0380445,-2.9193482,0,3.469903,4.0628109,-0.18013725,7.6581378,14,1.6025587,0.11840924,7.1111112,2.7222223,1.704142,9.3040972,3.6889408,2.3870323,3.8135848,1,1,1,0,3.2290001,-3.2037101,4.3238063,0,1,6,1,1,0,0,0,0,0.28525349,-0.28525349,0.48042595,0.66409248,49.677692,2.2522078,8.458519,0,0,0,0,87.249695,0,0,13.566921,0,0,0,1,0.62539375,0,0,0.37460628,0,161.20503,100.81662,0,0,60.38842,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,161.20503,0,0,0,161.20503,0,3,0,1,0,0,0,2.9172001,25.385227,0,0,0,0,6.110209,0,52.929554,0,97.151619,4.3506799,0,25.385227,6.110209,5.2434282,0,52.929554,0,91.908188,20.23,0.7642045,4.1699252,2.0374763,6.0213828,161.20503,182.12218,0,0,0,0,147.63812,0,13.566921,251.905,84,10,42 Clc1c(N)ccc(C)c1,Benzenamine 2-chloro-4-methyl-,DSSTox2DMolFile,3.1800001,615-65-6,20.934343,1,1,0,0,0,0,6,0,17,1,1,9,8,25.835384,1.5197284,0,0,7,1,0,8,0,1,0,0,0,2.4091668,-2.2908518,-0.43612376,0.49918318,2.2370045,-2.3244252,-0.24851304,0.72491866,2.4147131,-1.9868934,-0.24363688,0.73297346,2.5599451,8.5056562,0,0,6,17,0,9,1,0,0,11,0,6.8533711,5.9432945,4.2320509,4.8533711,4.1983771,3.0936558,2.2380338,3.0436769,0,0,0.84275687,5,0,-0.80693865,-0.33191878,0.029221531,2.0276554,-1.3342261,-0.14958134,0.23998575,2.2161438,-0.47877303,-0.12296145,0.24316548,2.3447187,1.2974299,3.2673385,0.64457142,2.3584118,2.3584118,-2.2230017,0,3.511214,3.8792169,0,14,14,1,0,7.1111112,2.7222223,1.704142,5.916132,2.2062345,1.3463839,1.4502639,1,2,1,0,2.1589999,-2.3139701,3.9598477,1,1,6,1,1,0,0,0,0,0.20475204,-0.20475204,0.39330697,0.48604408,61.02544,11.219297,0,0,0,0,0,18.017035,47.324436,0,0,0,0,0,1,0.47491294,0,0,0.52508706,0,137.58621,65.341469,0,0,72.244736,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.58621,0,0,0,137.58621,0,3,0,1,0,0,0,2.2306199,32.897186,0,0,0,3.185575,0,3.5006065,52.929554,0,75.231407,4.0601401,0,0,0,6.6861815,2.7567475,85.826744,0,72.474655,26.02,0.7642045,4.1699252,2.0374763,6.0213828,137.58621,158.45258,0,0,0,17.742489,119.84372,0,17.742489,141.601,84,10,42 Clc1c(O)cc(C)cc1,Phenol 2-chloro-5-methyl-,NIST2DMolFile,3.54,615-74-7,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.4091668,-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,-0.14597274,0.28221789,2.3007526,1.1274047,2.9428139,1.116019,2.5625191,2.5700924,-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 BrC(C(=O)OCC)CCC,Pentanoic acid 2-bromo- ethyl ester,NIST2DMolFile,3.6989999,615-83-8,25.642309,1,0,0,1,1,0,0,0,23,0,1,10,7,34.284725,1.4906402,0,1,7,0,0,13,0,0,2,0,0,3.3971822,-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 BrC(C(=O)O)CCCC,Hexanoic acid 2-bromo-,NIST2DMolFile,3.4549999,616-05-7,22.548723,1,0,0,1,2,0,0,0,20,2,4,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,3.1746612,-2.6096566,-0.34931469,0.30645853,2.5915995,-2.5244188,-0.26714277,0.47936743,2.7086194,-2.3650341,-0.15643954,0.60100633,2.844418,14.273277,4,0.5,0,19,1,8,5,4,0.5,18,0,7.276021,7.0180936,4.1986704,4.276021,4.1807394,3.9656546,2.4040303,2.4486885,1,1,1.1132123,6,0,-0.79361796,-0.34698018,0.012204168,2.1740136,-0.91273254,-0.22003153,0.14367135,2.2795391,-0.52948385,-0.16648349,0.22624417,2.414423,2.5081534,4.68291,1.7844257,1.9836115,2.1864007,-1.834065,0,0.9545868,3.8146737,-0.99957454,3.6290178,14,1.0037347,4.6276684,9,4.8395061,4.5,10.64959,5.8561959,5.5623322,6.929565,2,1,1,0,2.5150001,-2.2393301,4.0164208,1,1,0,1,0,4,0,0,0,0.47998989,-0.47998989,0.64895618,0.54308099,76.833931,0,2.2522078,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.82816863,0.4300046,0.082446955,0.17183134,0.5699954,0.089384392,136.27791,70.75869,13.566921,28.275419,93.79464,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,164.55333,0,0,0,164.55333,0,3,1,0,0,0,0,2.0246999,0,7.7454643,28.142542,25.385227,0,0,0,0,56.605217,79.280106,3.9875801,23.862217,0,25.385227,4.2803254,0,56.605217,7.7454643,79.280106,37.299999,0.71696228,4,2.4438426,5.9714723,164.55333,165.25868,0,0,0,0,122.71099,14.708499,27.133842,195.056,102,8,34 NC(CC)CC,Propylamine 1-ethyl- (8CI),NIST2DMolFile,2.187,616-24-0,18.56831,1,1,0,0,1,0,0,0,19,1,2,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,2.7541847,-2.6585469,0.023025444,0.11847158,2.5856898,-2.7374303,0.123,0.2142,2.6472878,-2.3983047,0.096270002,0.1057,2.8430095,13.551691,2,0.40000001,0,18,0,5,4,2,0.40000001,18,0,4.9915638,4.5689139,3.9915638,3.9915638,2.8080604,2.5640435,2.23071,2.23071,0,0,0.67033398,4,0,-0.84016848,-0.13697456,-0.041528422,2.1610973,-1.3635324,-0.037,0.054200001,2.223146,-0.52616835,-0.063730001,-0.054299999,2.3806982,2.0763226,1.2842228,0.60056037,-2.3401382,0.91866189,-0.73302507,0,0,2.7736895,0.99945909,14,3.7333517,1.0046202,4.4845161,6,3.2,3,6,3.2,3,3.2,1,2,1,0,1.405,-0.33985999,2.8112879,0,1,0,1,0,2,0,0,0,0.13291563,-0.13291563,0.69085073,1,90.433891,6.6995511,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.15444915,0,0,0.84555084,0,114.87593,17.742489,0,0,97.133438,0,0.5,1,0,0,0,0,1,0,0,0,1,0,114.87593,0,0,0,114.87593,0,2,0,0,0,0,1,1.1337,32.897186,0,3.9819686,0,0,0,0,0,37.736813,66.652031,2.8557401,0,0,0,3.9819686,32.897186,37.736813,0,66.652031,26.02,0.85240519,3.321928,1.8256052,4.7600174,114.87593,110.48521,0,0,0,0,97.133438,0,17.742489,87.166,31,4,20 OC(C=C)CC,1-Penten-3-ol,NIST2DMolFile,1.653,616-25-1,16.26993,1,1,0,0,1,0,0,0,16,1,2,6,5,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.7952688,-2.5213826,-0.42524901,0.54756778,2.4875474,-2.4919209,-0.44127023,0.46679196,2.5555935,-2.2799499,-0.34480605,0.61994988,2.7276087,10.93207,2,0.40000001,0,15,1,5,3,2,0.40000001,14,0,4.9915638,4.0161276,3.5689142,3.9915638,2.8080604,2.1151357,1.8569367,2.23071,1,1,0.70608479,4,0,-0.79547834,-0.30306581,0.072107367,1.9834505,-0.87397045,-0.26510733,-0.0083252648,2.0546293,-0.5233773,-0.18480413,0.1357408,2.2091348,1.3379024,2.5785608,1.4535097,0.92168665,0.92168665,-0.63351923,0,0.69314677,2.5450943,0,14,14,1,0,6,3.2,3,5.1585608,2.6520491,2.3953764,2.2801261,1,1,1,0,1.334,-0.41321,2.6538627,0,1,0,1,0,2,0,0,0,0.22063769,-0.22063769,0.78868526,0.9894461,61.02544,0,0,8.458519,0,0,0,29.408449,0,0,0,13.566921,0,0,0.87936151,0.38214144,0.12063847,0.12063847,0.61785853,0,98.89241,42.975372,13.566921,13.566921,69.483955,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,0,0.94330001,25.385227,0,6.4686494,0,0,0,0,17.643185,18.868406,65.426811,2.6494801,0,25.385227,0,6.4686494,0,36.511589,0,65.426811,20.23,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,86.133995,31,4,20 OC(CN)CN,2-Propanol 1 3-diamino-,NIST2DMolFile,1.573,616-29-5,14.94993,1,1,0,0,3,0,0,0,16,3,6,6,3,24.025831,1.5016145,0,0,3,0,0,10,0,2,1,0,0,2.7541847,-2.5714719,-0.46550208,0.59643948,2.5320013,-2.8352361,-0.54508507,0.4765802,2.3345404,-2.3206136,-0.38994703,0.65816253,2.7690601,9.6120701,2,0.40000001,0,15,0,5,4,2,0.40000001,15,0,4.9915638,3.593478,1.9915638,1.9915638,2.8080604,1.8911921,0.81649661,0.81649661,0,0,0.88581467,4,0,-0.83467454,-0.31682438,0.10316776,2.0034342,-1.3695525,-0.42869085,0.054200001,1.8561296,-0.5187903,-0.20926949,0.1517037,2.2156708,5.3662925,4.2837319,1.145717,-4.7727098,-0.96429449,0.56969309,0,0,2.3769462,1.9490656,14,4.486002,1.2236725,5.2295656,6,3.2,3,6,3.2,3,3.2,3,5,1,0,-2.115,1.22928,2.3437762,0,1,0,1,0,2,0,0,0,0.47703013,-0.47703013,0.39795396,0.46104178,0,0,40.59901,8.458519,0,0,0,0,0,35.484978,0,13.566921,0,0,0.86171645,0.4999713,0.13828355,0.13828355,0.50002873,0,84.542511,49.051899,13.566921,13.566921,49.057533,0,0.5,1,0,0,0,0,1,0,0,0,1,0,98.109428,0,0,0,98.109428,0,2,0,0,0,0,1,-1.7352999,91.179604,0,6.4686494,36.879158,0,0,0,0,0,0,2.4115601,0,25.385227,0,6.4686494,65.794373,0,36.879158,0,72.269997,0.85240519,3.321928,1.8256052,4.7600174,98.109428,90.364273,0,0,0,0,49.057533,0,49.051899,90.125999,31,4,20 N(CC)(CC)C,Ethanamine N-ethyl-N-methyl-,NIST2DMolFile,2.244,616-39-7,18.56831,1,1,0,0,1,0,0,0,19,0,1,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,2.7541847,-2.637141,0.024200102,0.042368755,2.5129056,-2.6865385,0.123,0.123,2.4980474,-2.35394,0.1057,0.1057,2.7871463,16.19169,2,0.40000001,0,18,0,5,4,2,0.40000001,18,0,4.9915638,4.8614273,4.4142137,4.4142137,2.8080604,2.4938827,1.4142135,1.4142135,0,0,0.64076459,4,0,-0.86300987,-0.1357999,-0.11763125,2.107723,-0.95281857,-0.037,-0.037,2.1184916,-0.52168882,-0.054299999,-0.054299999,2.3360865,2.1961443,1.0320932,1.0320932,-1.8927121,0.9433009,-0.80430937,0,0,2.7736895,0.9993394,14,3.8202391,1.0055128,4.3653154,6,3.2,3,6,3.2,3,3.2,1,0,1,0,0.84899998,-0.14285,2.8370123,0,1,0,1,0,2,0,0,0,0.27150637,-0.27150637,0.3301439,1,58.816898,74.498474,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,133.31537,0,0,0,133.31537,0,0.5,1,0,0,0,0,1,0,0,0,1,0,133.31537,0,0,0,133.31537,0,2,0,0,0,0,1,0.958,0,3.1243138,0,36.879158,0,32.897186,0,0,0,66.652031,2.8845,0,3.1243138,0,0,0,0,36.879158,99.549217,3.24,0.85240519,3.321928,1.8256052,4.7600174,133.31537,115.58379,0,0,0,0,133.31537,0,0,87.166,31,4,20 Cc1cscc1,Thiophene 3-methyl-,NIST3DMolFile,2.3,616-44-4,15.700758,1,1,0,0,0,0,5,0,12,0,0,6,6,15.900134,1.3250113,0,0,5,0,0,6,0,0,0,0,1,2.2980053,-2.2077703,-0.2438129,0.3649801,2.1966901,-2.0549123,-0.11925317,0.59072244,2.3856406,-1.9316999,-0.11509892,0.63206369,2.5229056,8.839242,0,0,5,12,0,6,1,0,0,7,0,4.4057775,4.4567957,3.2320509,3.6986706,2.8938468,2.8248971,1.4106836,1.8938469,0,0,0.80091107,3,0,-0.78311765,-0.29194695,-0.0062335385,1.8133683,-0.6060437,-0.15234536,0.19115631,2.0288284,-0.47866037,-0.11240521,0.22942597,2.1495624,0.044525415,0.64716375,0.64716375,2.0478132,2.0478132,-1.9173561,0,2.3846583,2.9036803,0,14,14,1,0,4.1666665,1.6326531,0.97959185,4.1196218,1.6099018,0.96335489,1.1053644,0,0,1,0,1.854,-1.1991,3.0386386,0,1,5,1,1,0,0,0,0,0.19684394,-0.19684394,0.84762734,0.37457347,29.408449,0,0,19.760618,0,0,0,18.017035,35.569111,0,0,0,0,0,1,0.5214932,0,0,0.47850677,0,102.75521,53.586147,0,0,49.169067,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,102.75521,0,0,0,102.75521,0,2,0,1,0,0,1,2.05652,0,0,0,0,3.185575,0,0,49.275204,0,64.603706,2.9056001,0,0,0,3.185575,0,49.275204,0,64.603706,0,0.91829586,3.5849626,1.4294733,4.7962174,102.75521,115.02026,0,0,0,0,102.75521,0,0,98.168999,26,2,26 O=[N+]([O-])c1c(N)ccc(OCC)c1,Benzenamine 4-ethoxy-2-nitro-,DSSTox2DMolFile,3.76,616-86-4,25.35393,1,1,0,0,1,0,6,0,23,1,2,13,9,40.067757,1.7420764,0,0,8,0,0,10,0,2,3,0,0,2.4570875,-2.3879499,-0.43360496,0.43700236,2.360944,-2.4004366,-0.34095988,0.56885326,2.4428442,-2.1488667,-0.23593502,0.63121468,2.6032319,13.44407,3,0.23076923,6,23,1,13,2,3,0.23076923,16,0,9.8449354,7.1884665,4.9391575,5.5604777,6.1470656,3.8153703,2.4451406,3.1734333,0,0,0.87990779,7,0,-0.79504973,-0.4126316,-0.011652397,2.1908875,-1.3342627,-0.24180418,0.12094227,2.31935,-0.51377261,-0.15813881,0.162453,2.4421718,4.7534795,6.312315,2.8794277,1.2790003,1.2790003,-1.9466166,0,4.679203,4.7881951,0,14,14,1,0,11.076923,5.0242214,3,7.9478402,3.4940579,2.0312612,2.1361704,5,2,1,0,1.501,-2.2735801,4.6767888,1,1,6,1,1,3,0,0,0,0.9407084,-0.9407084,0.3217836,0.35098639,61.02544,4.0280342,53.02504,0,0,0,6.6995511,0,17.742489,0,0,0,33.931049,2.503756,0.75896585,0.30274194,0.20359717,0.24103417,0.69725806,0.037436996,135.821,54.177296,36.434803,43.134354,124.77806,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,178.95535,0,0,0,178.95535,0,4,1,1,0,0,0.15384616,1.5757,43.897076,7.0856161,0,71.861267,0,0,0,52.929554,0,44.082939,4.8677802,7.0856161,10.999887,50.935009,5.2434282,5.513495,85.826744,20.926258,33.326015,81.07,0.6193822,4.7004399,2.6280141,7.0944915,178.95535,195.58754,2.503756,0,0,17.742489,124.77806,33.931049,20.246246,182.179,250,17,60 OC(C)(C)c1ccccc1,Benzenemethanol alpha alpha-dimethyl-,DSSTox2DMolFile,2.4300001,617-94-7,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.4284251,-2.5430479,-0.54704493,0.60887188,2.5250323,-2.4102924,-0.45779079,0.68766958,2.6658876,-2.2985804,-0.4088679,0.75247103,2.7702646,13.118484,1,0.1,6,22,0,10,2,1,0.1,16,0,7.612884,6.3339648,5.8867512,6.612884,4.6051717,3.3842905,3.1606836,4.1051717,0,0,0.71391344,5,0,-0.7933268,-0.36594573,0.060878955,2.2580433,-0.7797752,-0.26386139,0.13773851,2.4000964,-0.52188003,-0.18696108,0.16434175,2.5196085,1.3409857,3.3221147,2.1980312,1.9745054,1.9745054,-1.8241917,0,3.0649531,4.1716094,0,14,14,1,0,8.1000004,2.9387755,2.2857144,6.2298064,2.1862013,1.6542789,1.3619611,1,1,1,0,2.253,-1.81032,4.2291274,0,1,6,1,1,1,0,0,0,0.22556101,-0.22556101,0.6448893,0.98062694,61.02544,0,0,0,0,0,0,79.042473,0,0,0,13.566921,0,0,0.91169369,0.60278904,0.088306285,0.088306285,0.39721096,0,140.06792,92.60939,13.566921,13.566921,61.02544,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.63483,0,0,0,153.63483,0,3,0,1,0,0,1,2.2255001,25.385227,0,0,0,3.185575,0,0,88.215919,0,66.652031,4.1803799,0,25.385227,0,3.185575,0,88.215919,0,66.652031,20.23,0.72192812,4.321928,2.1811337,6.3317261,153.63483,173.82779,0,0,0,0,140.06792,0,13.566921,136.194,114,11,48 NC(C)c1ccccc1,Benzenemethanamine alpha-methyl-,NIST2DMolFile,2.8199999,618-36-0,22.514723,1,1,0,0,1,0,6,0,20,1,2,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2770474,-2.4938369,-0.60055888,0.6558072,2.4228265,-2.5457749,-0.49406335,0.75988489,2.5394907,-2.2148576,-0.46096334,0.80209172,2.7023091,11.365277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.5414519,4.9641018,5.6902347,4.3045306,3.1100423,2.7767091,3.7271802,1,1,0.69648081,5,0,-0.83158201,-0.36961666,0.072297625,2.1536274,-1.3370593,-0.24823603,0.15544809,2.2871566,-0.50906706,-0.20383053,0.18024759,2.4352162,2.0467591,2.4207535,1.5750537,-0.83943796,1.6900445,-1.6727251,0,3.0649536,3.8690574,0.99705786,14,4.4699402,1.0202894,3.4748206,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,1,2,1,0,1.624,-1.37701,3.9350891,0,1,6,1,1,1,0,0,0,0.1393805,-0.1393805,0.8181752,0.91920656,29.408449,0,6.6995511,0,0,0,0,81.251015,0,17.742489,0,0,0,0,1,0.73273426,0,0,0.26726571,0,135.1015,98.9935,0,0,36.108002,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,1,1.8018,32.897186,0,0,0,3.185575,0,0,88.215919,3.9819686,33.326015,3.91554,0,0,0,7.1675434,32.897186,88.215919,0,33.326015,26.02,0.7642045,4.1699252,2.1498685,6.0047355,135.1015,158.07326,0,0,0,0,117.35902,0,17.742489,121.183,88,9,40 Oc1cc(C(C)C)ccc1,Phenol 3-(1-methylethyl)-,NIST2DMolFile,3.6099999,618-45-1,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.3625622,-2.5361702,-0.57327795,0.63717753,2.4830515,-2.3751526,-0.4734318,0.7226916,2.6454537,-2.2757359,-0.44078094,0.77467936,2.7514329,13.118484,1,0.1,6,22,0,10,2,1,0.1,16,0,7.5604777,6.3339648,5.8867512,6.5604777,4.6983771,3.4883497,3.2647429,4.121027,0,0,0.71391344,5,0,-0.78474861,-0.35751486,0.070456579,2.2365282,-0.76175505,-0.24159458,0.14549774,2.4084642,-0.51808906,-0.19861901,0.17459054,2.5073793,0.86856955,3.384006,1.5892699,2.8741465,2.8740258,-2.2456343,0,3.2519724,4.1967201,-0.0026868817,9.5695829,14,1.0187618,0.0016039799,8.1000004,3.4082839,2.2857144,6.2298064,2.535476,1.6542789,1.5795525,1,1,1,0,2.7780001,-2.5272901,4.251802,0,1,6,1,1,1,0,0,0,0.21456409,-0.21456409,0.60855907,0.88535237,108.45092,0,8.458519,0,0,0,0,18.017035,0,0,13.566921,0,0,0,1,0.21269603,0,0,0.78730398,0,148.49339,31.583956,0,0,116.90944,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,0,2.5156,25.385227,0,0,0,3.185575,0,4.4107962,70.572739,0,71.895454,4.2195802,0,25.385227,0,12.839799,0,70.572739,0,66.652031,20.23,0.72192812,4.321928,2.2245147,6.3255587,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,117,11,46 Brc1cc(Br)cc(C(=O)O)c1,3 5-dibromobenzoic acid,Chemidplus3DMolFile,3.46,618-58-6,22.691172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,2,7,0,0,4,0,0,2,0,0,2.4734974,-2.1405365,-0.64660317,0.6775772,2.1797123,-2.0916002,-0.38592064,1.0264274,2.3421078,-1.8200585,-0.30836862,1.090606,2.5133488,7.9108281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,8.5154343,3.7320509,4.4307213,5.0922241,4.3737426,1.9820508,2.7828231,0,0,1.3280834,5,0,-0.70951688,-0.43498048,0.086793676,1.9561754,-0.85406977,-0.22048408,0.45885825,2.1380799,-0.40203929,-0.12854463,0.53688633,2.3011489,2.8554623,4.4991498,1.6482621,2.7887309,3.0966866,-3.2404521,0,4.443749,4.6582217,-0.99650723,4.5446911,14,1.0235178,3.3725376,9.090909,3.5999999,2.5,10.416866,4.1844549,2.9426849,3.9626279,2,1,1,0,3.29,-3.5350599,4.8691015,0,1,6,1,1,1,0,0,0,0.49885979,-0.49885979,0.6500355,0.51439446,51.929901,2.2085397,0,0,0,0,14.708499,87.249695,0,13.566921,0,0,13.566921,0,0.84568387,0.62426043,0.074042924,0.15431614,0.37573954,0.080273211,154.95506,114.38354,13.566921,28.275419,68.846939,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,183.23048,0,0,0,183.23048,0,3,0,1,0,0,0,2.9098001,0,7.7454643,0,25.385227,27.047791,6.110209,0,52.929554,0,91.908188,4.8801298,23.862217,0,31.495436,3.185575,0,52.929554,7.7454643,91.908188,37.299999,0.68403846,4.4594316,2.2633255,6.6190095,183.23048,207.73018,0,0,0,0,141.38814,14.708499,27.133842,279.91501,150,13,52 Clc1cc(Cl)cc([N+](=O)[O-])c1,Benzene 1 3-dichloro-5-nitro-,NIST2DMolFile,4.1300001,618-62-2,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.4734974,-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-])c1cc([N+](=O)[O-])cc(N)c1,Benzenamine 3 5-dinitro- (9CI),DougDB3DMolFile,3.9400001,618-87-1,20.401964,1,1,0,0,0,0,6,0,18,1,1,13,8,35.184345,1.9546859,0,0,6,0,0,5,0,3,4,0,0,2.5586171,-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 Clc1c(O)ccc([N+](=O)[O-])c1,Phenol 2-chloro-4-nitro-,DougDB3DMolFile,4.1799998,619-08-9,18.913172,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,0,6,1,0,4,0,1,3,0,0,2.4406667,-2.1174195,-0.71540952,0.75545609,2.2225645,-1.992857,-0.5382055,0.88300365,2.4020505,-1.8590189,-0.48038438,0.98660594,2.4748843,6.0488281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,6.0768681,3.2320509,3.8533711,5.1090608,3.1173425,1.7380339,2.4663265,0,0,1.033645,6,0,-0.75551647,-0.44124794,0.12413615,1.9957083,-0.80906546,-0.22834776,0.24696301,2.1741571,-0.49122149,-0.18531394,0.3525416,2.2547414,3.9668393,4.0210028,2.0293632,2.0997858,2.105001,-2.398083,0,4.6544814,3.9487991,-0.8427636,6.2708473,14,1.5450536,1.1029077,9.090909,3.5999999,2.2145329,7.4451408,2.8832083,1.7384502,1.9514447,4,1,1,0,2.1600001,-2.5474501,3.8948958,1,1,6,1,1,1,0,0,0,0.78553689,-0.78553689,0.36792171,0.32881632,15.808495,40.164768,8.458519,0,0,6.6995511,0,0,29.581947,0,13.566921,0,33.931049,0,0.72586024,0.52006793,0.22893706,0.27413979,0.4799321,0.045202717,107.58065,77.079918,33.931049,40.6306,71.131332,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,148.21126,0,0,0,148.21126,0,3,1,1,0,0,0,1.9538,25.385227,7.0856161,0,50.935009,0,0,3.5006065,52.929554,0,47.148819,3.9771199,7.0856161,25.385227,50.935009,8.7440348,2.7567475,52.929554,0,39.148643,66.050003,0.68403846,4.4594316,2.3710012,6.6055841,148.21126,164.00504,0,0,0,0,100.71328,33.931049,13.566921,173.55499,152,14,52 O=[N+]([O-])c1cc(C#N)ccc1,Benzonitrile 3-nitro-,DougDB3DMolFile,3.45,619-24-9,18.791172,1,1,0,0,1,0,6,0,15,0,1,11,7,26.951874,1.7967917,0,0,7,0,0,4,0,2,2,0,0,2.377219,-2.1006839,-0.63775343,0.69446445,2.2109399,-2.0145557,-0.55181634,0.76926255,2.316628,-1.8522408,-0.46260464,0.87005126,2.4548063,6.2888279,1,0.090909094,6,15,1,11,0,2,0.18181819,7,1,8.2675848,5.5203247,3.809401,4.6902347,5.236382,2.8837292,2.0713673,3.0412414,0,0,0.86592633,6,0,-0.71123195,-0.45369485,0.12885918,1.9944527,-0.80914658,-0.30006915,0.20478438,2.1005726,-0.49113673,-0.20624532,0.27860796,2.2450082,4.6490912,3.0389223,3.0389223,2.0042818,2.0042818,-2.4958262,0,5.519413,3.9268672,0,14,14,1,0,9.090909,4.1326532,2.5,5.4815207,2.3468571,1.344,1.169486,4,0,1,0,1.538,-2.5260401,3.8797235,1,1,6,1,1,2,0,0,0,0.70742297,-0.70742297,0.4081158,0.36512446,31.616989,37.853561,20.299505,0,0,6.6995511,0,0,0,0,17.742489,0,33.931049,0,0.72573417,0.34880814,0.22904231,0.2742658,0.65119183,0.045223497,107.51255,51.673538,33.931049,40.6306,96.469612,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.466484,0,7.0856161,0,98.596107,3.185575,0,0,70.572739,0,2.7567475,3.7811401,7.0856161,31.059357,50.935009,19.787321,2.7567475,70.572739,0,0,69.610001,0.68403846,4.4594316,2.4086046,6.6027679,148.14314,166.39868,17.742489,0,0,0,76.170105,54.230553,17.742489,148.121,156,13,50 O=[N+]([O-])c1cc(CO)ccc1,Benzenemethanol 3-nitro-,NIST2DMolFile,2.78,619-25-0,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.3716021,-2.282783,-0.65086997,0.7039901,2.3011045,-2.1721556,-0.60802877,0.65944624,2.4272478,-2.0249953,-0.51578587,0.83238262,2.5552306,8.9084492,2,0.18181819,6,18,1,11,2,2,0.18181819,11,0,8.2675848,5.7274318,4.0165076,4.6902347,5.236382,3.0799036,2.1749206,3.0412414,0,0,0.89277524,6,0,-0.78832459,-0.43410602,0.1295345,2.1026838,-0.80921847,-0.29824179,0.066667199,2.2211077,-0.49760824,-0.23131424,0.21241942,2.3502042,4.1875787,4.4567695,3.1982458,1.4648656,1.4648656,-1.7761712,0,4.2505131,3.9443183,0,14,14,1,0,9.090909,4.1326532,2.5,6.4386897,2.8132565,1.641912,1.6466987,4,1,1,0,1.3559999,-1.94613,3.9153104,1,1,6,1,1,2,0,0,0,0.73310506,-0.73310506,0.39257386,0.35233384,18.017035,35.645023,0,0,22.058474,6.6995511,0,15.808495,0,0,0,13.566921,33.931049,0,0.47671857,0.43441957,0.32593903,0.5232814,0.56558043,0.1973424,69.470551,63.306465,47.497971,76.255997,82.420082,28.758026,0.5,1,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,1,1.3535,25.385227,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,23.683006,3.92242,7.0856161,25.385227,50.935009,3.185575,2.7567475,91.498993,0,0,66.050003,0.68403846,4.4594316,2.4086046,6.6027679,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,156,13,50 Brc1ccc(C(=O)OC)cc1,methyl 4-bromobenzoate,Chemidplus3DMolFile,3.5999999,619-42-1,23.40155,1,1,0,0,1,0,6,0,18,0,1,11,8,29.407166,1.6337314,0,1,8,0,0,7,0,0,2,0,0,2.3070953,-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,-0.15810549,0.26731306,2.3209238,2.7119265,3.7729082,3.7729082,2.6870255,2.6870255,-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 O=[N+]([O-])c1ccc(C(=O)OC)cc1,Benzoic acid 4-nitro- methyl ester,DSSTox2DMolFile,3.3900001,619-50-1,23.055552,1,1,0,0,1,0,6,0,20,0,1,13,8,34.787079,1.7393539,0,0,8,0,0,7,0,1,4,0,0,2.3297555,-2.2026122,-0.5068565,0.49674344,2.2646077,-2.2536795,-0.34755325,0.60824978,2.3294747,-1.9538314,-0.3154588,0.6817739,2.5214138,11.782449,2,0.15384616,6,20,2,13,1,3,0.23076923,12,0,9.8449354,6.8896079,4.809401,5.5604777,6.1470656,3.476619,2.0713673,2.9663265,0,0,0.90289325,8,0,-0.74578094,-0.41834369,0.023424421,2.1101711,-0.83118737,-0.24188806,0.11729071,2.1822259,-0.49128115,-0.18706541,0.18760051,2.3592901,5.2579813,4.9655938,4.9655938,1.8781346,1.8781346,-2.3951731,0,5.4022059,4.5636086,0,14,14,1,0,11.076923,5.0242214,3,7.6699615,3.3598418,1.9471538,1.9822968,5,0,1,0,1.7819999,-2.5568399,4.4775801,1,1,6,1,1,2,0,0,0,1.0710663,-1.0710663,0.27619186,0.27571613,31.616989,37.853561,0,35.658428,0,21.408051,0,0,0,0,0,0,50.001724,0,0.59550089,0.2832337,0.2832337,0.40449914,0.7167663,0.12126544,105.12898,50.001724,50.001724,71.409775,126.53703,21.408051,0.5,1,0,0,0,0,1,0,0,0,1,0,176.53876,0,0,0,176.53876,0,4,0,1,0,0,0.15384616,1.3814,0,14.83108,10.999887,50.935009,27.047791,35.383869,0,70.572739,0,2.7567475,4.4435902,41.94772,0,50.935009,3.185575,2.7567475,70.572739,7.7454643,35.383869,72.120003,0.6193822,4.7004399,2.7601488,7.0643129,176.53876,192.81459,13.566921,0,0,0,111.82853,51.143303,13.566921,181.147,262,17,60 Clc1ccc(C(=O)N)cc1,Benzamide p-chloro- (6CI 7CI 8CI),NIST2DMolFile,3.0899999,619-56-7,20.402758,1,1,0,0,1,0,6,0,16,1,2,10,7,28.838741,1.8024213,0,0,7,1,0,6,0,1,1,0,0,2.3101141,-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 O=[N+]([O-])c1ccc(C#N)cc1,Benzonitrile 4-nitro-,DougDB3DMolFile,3.5699999,619-72-7,18.791172,1,1,0,0,1,0,6,0,15,0,1,11,7,26.951874,1.7967917,0,0,7,0,0,4,0,2,2,0,0,2.2860181,-2.1000454,-0.65377498,0.71420908,2.2079766,-2.0139608,-0.56330597,0.78456998,2.3167837,-1.8525099,-0.47494844,0.88515908,2.454129,6.2888279,1,0.090909094,6,15,1,11,0,2,0.18181819,7,1,8.2675848,5.5203247,3.809401,4.6902347,5.236382,2.8837292,2.0713673,3.0412414,0,0,0.86592633,7,0,-0.69055718,-0.44367859,0.12112293,1.9916338,-0.80913174,-0.2988084,0.19972485,2.0995266,-0.49108559,-0.21529165,0.26977986,2.243278,4.6708169,3.1514852,3.1514852,1.9670188,1.9670188,-2.4713368,0,5.5216937,3.9271734,0,14,14,1,0,9.090909,4.1326532,2.5,5.4815207,2.3468571,1.344,1.169486,4,0,1,0,1.501,-2.5260401,3.8797235,1,1,6,1,1,2,0,0,0,0.70742589,-0.70742589,0.40721601,0.36512324,31.616989,37.853561,20.299505,0,0,6.6995511,0,0,0,0,17.742489,0,33.931049,0,0.72573417,0.34880814,0.22904231,0.2742658,0.65119183,0.045223497,107.51255,51.673538,33.931049,40.6306,96.469612,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,4,1,1,0,0,1,1.466484,0,7.0856161,0,98.596107,3.185575,0,0,70.572739,0,2.7567475,3.7811401,7.0856161,31.059357,50.935009,19.787321,2.7567475,70.572739,0,0,69.610001,0.68403846,4.4594316,2.5410447,6.5738969,148.14314,166.39868,17.742489,0,0,0,76.170105,54.230553,17.742489,148.121,162,13,50 O=[N+]([O-])c1ccc(CO)cc1,Benzenemethanol 4-nitro-,Chemidplus3DMolFile,3.1199999,619-73-8,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.2813592,-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 O=[N+]([O-])c1ccc(C(=O)N)cc1,Benzamide 4-nitro-,DSSTox2DMolFile,3.1800001,619-80-7,20.926758,1,1,0,0,1,0,6,0,18,1,2,12,7,33.142502,1.8412502,0,0,7,0,0,6,0,2,3,0,0,2.3313606,-2.1757815,-0.64740723,0.69959992,2.2460606,-2.4579799,-0.56862271,0.73025155,2.3220718,-1.8926876,-0.48018011,0.85949534,2.5178497,8.1132421,2,0.16666667,6,18,2,12,0,2,0.16666667,10,0,9.1378279,6.0587096,3.809401,4.5604777,5.6090608,3.1529217,2.0713673,2.9663265,0,0,0.92280799,7,0,-0.81670791,-0.4464919,0.11016829,2.0816998,-1.37033,-0.30069253,0.17799145,2.1499765,-0.49113113,-0.22696163,0.23406,2.3393211,4.8434176,7.5103564,2.8808727,1.0043944,1.0043944,-1.8078282,0,5.4564285,4.2683372,0,14,14,1,0,10.083333,4.296875,2.7777777,6.4012899,2.5998101,1.6175778,1.3868449,5,2,1,0,0.78399998,-2.4272299,4.1086617,1,1,6,1,1,2,0,0,0,0.88269293,-0.88269293,0.33619717,0.29867271,31.616989,37.853561,0,0,0,19.649082,0,0,0,17.742489,0,0,47.497971,0,0.56499732,0.42265108,0.30770886,0.43500265,0.57734895,0.1272938,87.213043,65.240456,47.497971,67.147049,89.119637,19.649082,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,154.36009,0,0,0,154.36009,0,4,1,1,0,0,0.083333336,0.69370002,32.897186,12.344399,0,50.935009,27.047791,0,0,70.572739,0,2.7567475,4.1614299,30.947832,0,50.935009,3.185575,35.653934,70.572739,5.2587838,0,88.910004,0.65002245,4.5849624,2.6133058,6.8320513,154.36009,173.4792,13.566921,0,0,17.742489,76.170105,46.880581,31.30941,166.136,206,15,56 Oc1cc(CC)ccc1,Phenol m-ethyl- (8CI),DSSTox2DMolFile,3.29,620-17-7,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.2859735,-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,-0.0026572663,9.5744095,14,1.0185831,0.0015862769,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,1,1,1,0,2.408,-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 N#Cc1cc(C)ccc1,Benzonitrile 3-methyl-,DSSTox2DMolFile,2.75,620-22-4,19.847551,1,1,0,0,1,0,6,0,16,0,1,9,7,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.296279,-2.2691269,-0.57576996,0.62844503,2.2247703,-2.1209633,-0.47247544,0.72259229,2.3728991,-1.9814906,-0.42623544,0.77799213,2.5271688,8.3124495,0,0,6,16,0,9,1,1,0.11111111,9,1,6.6902347,5.2566147,4.809401,5.6902347,4.3256984,2.7949741,2.5713673,3.6185918,0,0,0.69648081,5,0,-0.75784671,-0.36519155,0.069899097,1.9967766,-0.60390526,-0.24564338,0.15137589,2.1382458,-0.47893932,-0.19683209,0.17654823,2.291548,1.8159502,2.1441188,2.1441188,2.4222944,2.4222944,-2.3434734,0,4.3343887,3.6998444,0,14,14,1,0,7.1111112,3.2396693,2,4.3408594,1.835263,1.0516084,0.88517988,1,0,1,0,1.901,-2.2097299,3.8043706,0,1,6,1,1,1,0,0,0,0.2162286,-0.2162286,0.46433771,0.88254184,76.833931,2.2085397,20.299505,0,0,0,0,18.017035,0,0,17.742489,0,0,0,1,0.26468635,0,0,0.73531365,0,135.1015,35.759525,0,0,99.34198,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,0,1.866704,0,0,0,47.661102,6.37115,0,0,70.572739,0,33.326015,3.5894001,0,31.059357,0,22.972897,0,70.572739,0,33.326015,23.790001,0.7642045,4.1699252,2.1498685,6.0047355,135.1015,158.07326,17.742489,0,0,0,97.059509,20.299505,17.742489,117.151,88,9,40 O=Cc1cc(C)ccc1,Benzaldehyde 3-methyl-,NIST2DMolFile,3.0810001,620-23-5,20.216345,1,1,0,0,1,0,6,0,17,0,1,9,7,21.486868,1.2639334,0,0,8,0,0,8,0,0,1,0,0,2.2936482,-2.2796149,-0.45568413,0.44951701,2.2369027,-2.145674,-0.28212348,0.53937519,2.3765669,-1.9865642,-0.28216931,0.59880608,2.5467455,9.7036562,1,0.11111111,6,17,1,9,1,1,0.11111111,10,0,6.6902347,5.2949996,4.8867512,5.6902347,4.3256984,2.8457446,2.6100423,3.6185918,0,0,0.72174352,5,0,-0.75949746,-0.34168097,0.0031232387,2.0371215,-0.77305037,-0.20228246,0.088909745,2.165868,-0.47904587,-0.16523755,0.11305316,2.3352571,1.6420329,2.8058958,2.8058958,2.2932739,2.2932739,-2.0821884,0,3.9672744,3.6685481,0,14,14,1,0,7.1111112,3.2396693,2,4.6822257,2.0043066,1.163252,1.0427351,1,0,1,0,2.168,-1.86491,3.7776222,0,1,6,1,1,1,0,0,0,0.31033504,-0.31033504,0.75447941,0.91238433,47.425484,0,0,0,22.058474,0,0,49.634022,0,0,0,0,13.566921,0,0.73150378,0.47632354,0.10224917,0.26849622,0.52367646,0.16624705,97.059509,63.200943,13.566921,35.625397,69.483955,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,1,1,0,0,0,1.80752,0,0,20.14522,0,30.233366,0,0,70.572739,0,33.326015,3.6566501,23.862217,0,0,6.37115,0,70.572739,0,53.471233,17.07,0.7642045,4.1699252,2.1498685,6.0047355,132.68491,155.30031,13.566921,0,0,0,97.059509,22.058474,13.566921,120.15099,88,9,40 OCc1cc(O)ccc1,Benzyl alcohol m-hydroxy- (8CI),NIST2DMolFile,1.98,620-24-6,19.258345,1,1,0,0,2,0,6,0,17,2,4,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.2859735,-2.2989638,-0.72888196,0.75862569,2.2667682,-2.1655552,-0.73787498,0.69492286,2.4313819,-2.0220792,-0.58667713,0.8763991,2.5492754,8.745656,1,0.11111111,6,17,0,9,2,1,0.11111111,11,0,6.6902347,4.9109349,4.0165076,4.6902347,4.3256984,2.7147551,2.1749206,3.0412414,0,0,0.806898,5,0,-0.78887254,-0.43288228,0.18327031,2.0262616,-0.77990937,-0.35177037,0.098568022,2.1960566,-0.49502581,-0.26385099,0.2472195,2.3084717,2.1650443,4.9917679,1.9565113,0.9953416,0.99498916,-1.0403908,0,3.2521164,3.4680655,-0.0035379925,9.4497042,14,1.0237792,0.0021129663,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,2,2,1,0,1.113,-0.79395002,3.5145073,0,1,6,1,1,1,0,0,0,0.40674791,-0.40674791,0.5129959,0.5290038,49.634022,0,8.458519,0,22.058474,0,0,15.808495,0,0,13.566921,13.566921,0,0,0.71058232,0.34885991,0.11021652,0.28941771,0.65114009,0.17920119,87.467957,42.942337,13.566921,35.625397,80.151016,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,0,1,0,0,1,1.1509,50.770454,0,0,0,3.185575,0,0,70.572739,0,26.169687,3.42346,0,50.770454,0,8.4290028,0,91.498993,0,0,40.459999,0.7642045,4.1699252,2.1498685,6.0047355,123.09335,143.85336,0,0,0,0,95.959511,0,27.133842,124.139,88,9,40 BrCC(=O)Oc1ccccc1,Aceticacid bromo- phenyl ester (6CI 7CI 8CI 9CI),NIST2DMolFile,5.0760002,620-72-4,23.40155,1,1,0,0,1,0,6,0,18,0,1,11,8,29.407166,1.6337314,0,1,8,0,0,7,0,0,2,0,0,2.1631775,-2.2008865,-0.57874465,0.628429,2.2639863,-2.2958741,-0.48392487,0.7312665,2.335778,-1.9065337,-0.43071482,0.78591394,2.5501604,11.816449,2,0.18181819,6,18,1,11,2,3,0.27272728,11,0,8.1044483,7.3743157,4.5938582,5.3973413,5.3256984,4.2653394,2.2642369,3.2247448,0,0,1.0509847,7,0,-0.74321181,-0.41400731,0.06759084,1.9905533,-0.93856734,-0.30867612,0.16882402,2.1375153,-0.42219207,-0.21284069,0.23730659,2.290658,2.408638,3.2646227,3.2646227,2.9832449,2.9832449,-2.9037075,0,4.1872997,4.4781809,0,14,14,1,0,9.090909,4.7928996,3.2653062,8.3188887,4.3434863,2.9336238,3.2848165,2,0,1,0,2.473,-2.8245699,4.6952162,1,1,6,1,1,2,0,0,0,0.60773623,-0.60773623,0.4735963,0.45301744,79.042473,0,8.458519,15.852162,0,14.708499,0,0,43.624847,0,0,0,16.070677,0,0.82684708,0.33582625,0.090408035,0.17315292,0.66417378,0.082744896,146.978,59.695526,16.070677,30.779177,118.06165,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,177.75719,0,0,0,177.75719,0,4,1,1,0,0,0.54545456,1.9869,10.999887,7.7454643,23.862217,18.737934,0,0,0,88.215919,0,51.197521,4.5871,23.862217,10.999887,0,5.2434282,0,88.215919,26.483398,45.954094,26.299999,0.68403846,4.4594316,2.5838199,6.5752826,177.75719,197.90012,13.566921,0,0,0,146.978,17.212255,13.566921,215.04599,168,11,48 O=[N+]([O-])c1ccc(Oc2ccccc2)cc1,Ether p-nitrophenyl phenyl (8CI),DSSTox2DMolFile,4.5799999,620-88-2,30.627136,0,0,1,1,0,0,12,0,25,0,0,16,13,39.792641,1.5917057,0,0,12,0,0,9,0,1,3,0,0,1.6929849,-2.2128046,-0.64360768,0.70236534,2.2288342,-2.0406253,-0.53807992,0.80591482,2.4145677,-1.9079949,-0.49986199,0.85431087,2.5057032,13.010863,3,0.17647059,12,26,1,17,0,3,0.17647059,13,0,11.380469,8.3681107,6.6961522,8.0960121,7.7540202,4.7290545,3.7320509,5.4494896,0,0,0.81848854,10,0,-0.75908607,-0.41832957,0.082197174,2.1983099,-0.80907655,-0.26386139,0.16445385,2.3841305,-0.49116433,-0.21605732,0.19305076,2.4764793,3.6306784,4.1941991,4.1941991,3.4399064,3.4399064,-3.7541428,0,7.687541,5.9984159,0,14,14,1,0,12.456747,6.0743804,3.7692308,8.3726683,3.96275,2.4040694,2.0736744,4,0,1,0,3.451,-3.9578199,5.9735589,1,1,12,1,2,3,0,0,0,0.8233763,-0.8233763,0.34998035,0.37258911,110.65946,44.103542,8.458519,0,0,6.6995511,0,0,0,0,0,0,33.931049,2.503756,0.79097104,0.17656295,0.17656295,0.20902896,0.82343704,0.032466006,163.22153,36.434803,36.434803,43.134354,169.92108,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,206.35588,0,0,0,206.35588,0,5,1,2,0,0,1,3.3871,10.999887,7.0856161,0,50.935009,0,0,0,158.78867,0,13.243604,5.9612398,7.0856161,10.999887,50.935009,10.486856,2.7567475,158.78867,0,0,55.049999,0.56510133,5.0874629,3.1064167,7.6536751,206.35588,251.84958,0,0,0,0,169.92108,36.434803,0,215.20799,489,20,78 C(c1cnccc1)c1ccccc1,3-Benzylpyridine,NIST2DMolFile,3.6800001,620-95-1,29.554724,1,1,0,0,1,0,12,0,24,0,1,13,12,28.965803,1.2069085,0,0,12,0,0,11,0,1,0,0,0,1.7073818,-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 O=C(Nc1cc(O)ccc1)C,Acetamide N-(3-hydroxyphenyl)-,DSSTox2DMolFile,2.8399999,621-42-1,22.785137,1,1,0,0,2,0,6,0,20,2,4,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2611735,-2.2997715,-0.5849638,0.58662945,2.2797334,-2.3486488,-0.54186928,0.62245375,2.3906043,-1.9825575,-0.41211236,0.74372858,2.5916085,11.456863,1,0.090909094,6,20,1,11,1,2,0.18181819,13,0,8.2675848,6.1648631,4.809401,5.5604777,5.1815405,3.2490981,2.3213673,3.2103434,0,0,0.81296527,6,0,-0.81333911,-0.45680034,0.07703492,2.0753174,-0.9973802,-0.35098633,0.11358592,2.2258244,-0.46826476,-0.22712958,0.20625925,2.375982,2.7707667,7.0092673,2.5991936,1.1143605,1.1141443,-1.4901084,0,4.4684296,4.2478662,-0.0025003375,9.600914,14,1.0176312,0.0014924797,9.090909,4.1326532,3.2653062,6.1692924,2.6813617,2.0340402,1.5038276,3,2,1,0,0.926,-1.23238,4.2307181,0,1,6,1,1,1,0,0,0,0.67164946,-0.67164946,0.38147646,0.40226558,63.233978,36.108002,8.458519,0,0,12.949531,0,0,0,0,13.566921,5.6825762,13.566921,0,0.79032511,0.21369523,0.12534963,0.20967489,0.78630477,0.084325261,121.36742,32.816418,19.249496,32.199028,120.75003,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,153.56645,0,0,0,153.56645,0,3,0,1,0,0,0.72727275,1.3506,25.385227,23.269535,23.862217,0,0,0,0,70.572739,0,41.326191,4.2410498,23.862217,25.385227,0,5.2434282,20.767498,70.572739,5.2587838,33.326015,49.330002,0.68403846,4.4594316,2.4822767,6.5867591,153.56645,174.7836,13.566921,0,0,5.6825762,107.8005,12.949531,32.816418,151.16499,162,11,50 O=Cc1cc(O)c(OC)cc1,p-Anisaldehyde 3-hydroxy- (8CI),NIST2DMolFile,2.8599999,621-59-0,21.820345,1,1,0,0,3,0,6,0,19,1,4,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.3863609,-2.2524323,-0.59244901,0.58762741,2.2256675,-2.2444973,-0.52025348,0.66647029,2.4079876,-1.9706819,-0.40596807,0.755867,2.5231161,11.619656,2,0.18181819,6,19,1,11,1,2,0.18181819,12,0,8.2675848,6.0731111,4.809401,5.5604777,5.2743869,3.0983906,2.0267091,2.8745749,0,0,0.83265799,7,0,-0.78209507,-0.42994255,0.033218257,2.0625963,-0.88686419,-0.30623648,0.12425901,2.224493,-0.48343688,-0.20488225,0.15791045,2.3474159,3.3782842,5.7439198,3.756844,1.2621624,1.2594639,-1.5429939,0,4.3452601,4.0794945,-0.027034178,8.5561848,14,1.1323289,0.016338684,9.090909,4.1326532,2.2145329,6.5231295,2.8546913,1.4780163,1.6928656,3,1,1,0,1.516,-1.07942,4.092011,0,1,6,1,1,2,0,0,0,0.79663789,-0.79663789,0.29400957,0.40873173,49.634022,0,8.458519,44.116947,22.058474,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.75225621,0.19257002,0.10441907,0.24774382,0.80742997,0.14332473,115.77641,29.637598,16.070677,38.12915,124.26797,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,4,1,1,0,0,0.090909094,1.2133,36.385113,0,20.14522,0,27.047791,35.383869,0,52.929554,0,10.486856,4.0046301,23.862217,36.385113,0,13.672431,0,52.929554,0,55.529087,46.529999,0.68403846,4.4594316,2.4506505,6.5951586,153.90556,173.04224,16.070677,0,0,0,102.20949,22.058474,29.637598,152.149,156,14,50 S=C(NCc1ccccc1)N,benzylthiourea,Chemidplus3DMolFile,3.6600001,621-83-0,25.847931,1,1,0,0,1,0,6,0,21,2,3,11,7,33.019386,1.5723517,0,0,8,0,0,10,0,2,0,0,1,2.0736187,-2.418329,-0.56050456,0.62008452,2.311636,-2.6171372,-0.45697883,0.7573719,2.4107046,-2.0900249,-0.42646834,0.8593632,2.6380262,12.07207,2,0.18181819,6,21,1,11,2,3,0.27272728,14,0,8.1044483,6.8959532,4.5938582,5.3973413,5.2876935,3.7688379,2.2642369,3.2247448,0,0,0.81792814,7,0,-0.84246987,-0.35890028,0.093670331,2.102459,-1.3709005,-0.29089439,0.19155256,2.2199082,-0.47897449,-0.19210848,0.23138367,2.4167428,3.8087597,6.2144547,1.9579077,1.1116109,1.1116109,-1.8567359,0,4.300694,4.8483052,0,14,14,1,0,9.090909,4.7928996,3.7869823,6.9122396,3.5328462,2.7143846,2.2199891,2,3,1,0,1.178,-2.5132899,4.9323354,0,1,6,1,1,2,0,0,0,0.29877597,-0.29877597,0.41407785,0.62631738,0,13.166624,51.684017,0,0,0,0,81.251015,0,17.742489,5.6825762,0,0,0,1,0.61746067,0,0,0.38253936,0,169.52672,104.67608,0,0,64.850639,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.52672,0,0,0,169.52672,0,4,0,1,0,0,0.90909094,1.2862,50.90794,0.28452146,0,0,3.185575,0,0,88.215919,0,63.631607,5.0273099,0,0,18.01075,3.185575,32.897186,106.6555,0.28452146,45.192028,70.139999,0.68403846,4.4594316,2.6487896,6.559793,169.52672,190.9312,31.384512,0,0,23.425066,101.55052,13.166624,54.809578,166.248,174,10,48 O=C(N)COc1ccccc1,Acetamide 2-phenoxy-,NIST2DMolFile,2.27,621-88-5,22.785137,1,1,0,0,2,0,6,0,20,1,3,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.0736187,-2.2921462,-0.61362398,0.59826958,2.3182609,-2.5858858,-0.52520114,0.68384647,2.3444028,-2.0240827,-0.43313187,0.78366834,2.5659645,12.052863,3,0.27272728,6,20,1,11,2,3,0.27272728,13,0,8.1044483,5.9877048,4.5938582,5.3973413,5.2876935,3.2498355,2.2642369,3.2247448,0,0,0.80819529,7,0,-0.81849879,-0.40329176,0.07507547,2.0428274,-1.3703836,-0.34969616,0.13737443,2.1543047,-0.46782127,-0.21346973,0.18454713,2.3203793,2.8055034,7.7536144,2.8406529,0.79316401,0.79316401,-1.3236973,0,4.2652068,4.2205796,0,14,14,1,0,9.090909,4.7928996,3.7869823,6.1692924,3.1097448,2.3590052,1.7440841,3,2,1,0,0.63300002,-1.71382,4.2627645,0,1,6,1,1,3,0,0,0,0.69056523,-0.69056523,0.44029197,0.46376804,79.042473,8.458519,0,0,22.058474,0,12.949531,0,0,17.742489,0,0,13.566921,2.503756,0.67324734,0.21630436,0.10280485,0.32675266,0.78369564,0.22394781,105.24348,33.813168,16.070677,51.078682,122.509,35.008007,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.32216,0,0,0,156.32216,0,4,0,1,0,0,0.72727275,0.55070001,43.897076,5.2587838,23.862217,20.926258,0,0,0,88.215919,0,5.2434282,4.1131401,23.862217,10.999887,0,5.2434282,32.897186,88.215919,26.185041,0,52.32,0.68403846,4.4594316,2.6487896,6.559793,156.32216,175.81517,16.070677,0,0,17.742489,109.55946,12.949531,33.813168,151.16499,174,10,48 ClCCc1ccccc1,1-chloro-2-ethylbenzene,NIH3DMolFile,3.1700001,622-24-2,22.261137,1,1,0,0,0,0,6,0,18,0,0,9,9,22.529325,1.2516291,0,0,8,1,0,9,0,0,0,0,0,2.1212187,-2.4017646,-0.56079781,0.61922342,2.3845248,-2.3797584,-0.45693609,0.7208131,2.4402916,-2.1339545,-0.42659661,0.7603426,2.6607618,10.258863,2,0.22222222,6,18,0,9,3,2,0.22222222,12,0,6.5270977,5.9348583,4.8009648,5.5270977,4.4318519,3.5660207,2.7642369,3.7247448,0,0,0.78707409,6,0,-0.76205277,-0.35537022,0.065573022,2.079144,-0.80019253,-0.23566994,0.18726887,2.2154994,-0.49280304,-0.19209811,0.20605615,2.3719463,0.35692731,2.0322015,2.0322015,2.7818599,2.7818599,-2.440273,0,3.0649536,3.9417522,0,14,14,1,0,7.1111112,3.9200001,2.3801653,6.310812,3.4209416,2.0436649,2.3987689,0,0,1,0,2.72,-2.18519,4.1655307,1,1,6,1,1,2,0,0,0,0.14337651,-0.14337651,0.6941967,0.79054195,15.808495,18.119701,0,0,0,0,0,81.251015,0,29.581947,0,0,0,0,1,0.76562637,0,0,0.23437361,0,144.76115,110.83296,0,0,33.928196,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.76115,0,0,0,144.76115,0,3,1,1,0,0,1,2.46787,0,0,0,19.183437,3.185575,18.868406,0,88.215919,0,39.148643,4.0865998,0,0,0,3.185575,0,107.08433,19.183437,39.148643,0,0.7642045,4.1699252,2.3334491,5.9761019,144.76115,167.12657,0,0,0,0,144.76115,0,0,140.61299,94,8,38 O/N=C\c1ccccc1,Benzaldehyde oxime (Z)-,NIST2DMolFile,2.8900001,622-32-2,18.889551,1,1,0,0,2,0,6,0,16,1,3,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.1326787,-2.1754003,-0.64829874,0.6982615,2.129945,-2.0664315,-0.53807992,0.80591482,2.2702165,-1.8401026,-0.49986199,0.85431087,2.4726727,7.6524491,1,0.11111111,6,16,1,9,0,1,0.11111111,9,0,6.5270977,4.8585286,3.9641016,4.8199911,4.4318519,2.6575577,2.1993587,3.2247448,0,0,0.77059418,6,0,-0.75615031,-0.38858771,0.07980632,1.9373873,-0.77230585,-0.26386139,0.16445385,2.0687125,-0.44941989,-0.21605732,0.19305076,2.2547183,2.6755795,4.2953615,1.7686996,1.5098397,1.2942368,-1.4759309,0,4.2062283,3.5781779,-3.7147051e-006,12.430074,14,1.0003381,10.04567,7.1111112,3.9200001,2.3801653,4.6822257,2.425211,1.384366,1.2617095,2,1,1,0,2.079,-1.20621,3.6613038,0,1,7,1,1,1,0,0,0,0.15527457,-0.15527457,0.84003878,0.61061996,81.251015,0,20.299505,0,0,0,0,0,27.850786,0,0,0,0,0,1,0.21522802,0,0,0.78477198,0,129.40131,27.850786,0,0,101.55052,0,0.5,1,0,0,0,0,1,0,0,0,1,0,129.40131,0,0,0,129.40131,0,3,0,1,0,0,0.8888889,1.4947,0,0,42.818459,0,3.185575,19.399862,0,88.215919,0,0,3.6664801,0,19.399862,25.604103,3.185575,0,88.215919,0,17.214357,32.59,0.7642045,4.1699252,2.3334491,5.9761019,129.40131,148.0455,10.885262,0,0,0,81.251015,20.299505,27.850786,121.139,94,8,38 S(CC)c1ccccc1,Sulfide ethyl phenyl (8CI),NIST2DMolFile,3.3,622-38-8,23.64793,1,1,0,0,0,0,6,0,19,0,0,9,9,23.491343,1.2363864,0,0,8,0,0,10,0,0,0,0,1,2.1212187,-2.3876374,-0.59870172,0.62758839,2.3411591,-2.2947781,-0.44963145,0.79630727,2.4902596,-2.1003194,-0.41706175,0.85431087,2.6702347,13.21207,2,0.22222222,6,19,0,9,3,2,0.22222222,13,0,6.5270977,6.318603,5.0938582,5.8199911,4.4318519,4.0961881,2.6177905,3.5236034,0,0,0.75118399,6,0,-0.76054299,-0.38725773,0.060725089,2.0255461,-0.75971472,-0.22496195,0.16445385,2.2222574,-0.50029045,-0.18425354,0.19305076,2.3538871,0.62851197,1.529681,1.529681,2.6343791,2.6343791,-2.562274,0,3.3188751,4.2224445,0,14,14,1,0,7.1111112,3.9200001,2.3801653,6.4160252,3.4862285,2.0874879,2.4853032,0,0,1,0,3.0109999,-2.73349,4.3825235,0,1,6,1,1,2,0,0,0,0.11366954,-0.11366954,0.5473178,1,112.63552,17.784555,0,0,0,0,0,0,0,19.760618,0,0,0,0,1,0.13157895,0,0,0.86842108,0,150.18069,19.760618,0,0,130.42007,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.18069,0,0,0,150.18069,0,3,0,1,0,0,1,2.7986,0,0,0,17.233564,0,1.5507339,0,88.215919,0,65.545555,4.2841001,0,0,1.5507339,0,0,88.215919,17.233564,65.545555,0,0.7642045,4.1699252,2.3334491,5.9761019,150.18069,170.60268,0,0,0,0,150.18069,0,0,138.23399,94,8,38 O=C(Oc1ccccc1)N,Carbamic acid phenyl ester (8CI)(9CI),NIST2DMolFile,2.6099999,622-46-8,19.691551,1,1,0,0,1,0,6,0,17,1,2,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.1712205,-2.1844144,-0.60698587,0.66579396,2.1542583,-2.4734147,-0.49788785,0.7783249,2.3256598,-1.8693619,-0.46444464,0.81307638,2.4641602,9.8664494,1,0.1,6,17,1,10,0,2,0.2,10,0,7.3973413,5.2805982,3.8867514,4.6902347,4.7876935,2.8117311,1.9106836,2.8164966,0,0,0.82703221,6,0,-0.79235077,-0.42865482,0.074982375,1.9516168,-1.3704048,-0.29105756,0.16268562,2.102953,-0.43065342,-0.20936635,0.18351072,2.2420728,2.5052502,7.0205975,1.7142512,0.93778914,0.93778914,-1.4084377,0,4.4773955,3.7946846,0,14,14,1,0,8.1000004,4,3.1111112,5.2554688,2.4521484,1.8193359,1.2887189,3,2,1,0,1.127,-1.67825,3.7847269,0,1,6,1,1,1,0,0,0,0.56880993,-0.56880993,0.72114861,0.45102105,79.042473,0,8.458519,0,0,0,19.199511,0,17.742489,0,0,13.566921,2.503756,0,0.74899107,0.2406397,0.11437091,0.25100896,0.75936031,0.13663803,105.24348,33.813168,16.070677,35.270187,106.7005,19.199511,0.5,1,0,0,0,0,1,0,0,0,1,0,140.51367,0,0,0,140.51367,0,3,0,1,0,0,0.69999999,1.1441,43.897076,7.3166366,0,0,0,0,0,88.215919,0,29.105644,3.6653399,23.862217,10.999887,0,5.2434282,32.897186,88.215919,7.3166366,0,52.32,0.72192812,4.321928,2.4245358,6.2958374,140.51367,157.2877,13.566921,0,0,17.742489,87.500992,21.703266,31.30941,137.138,126,9,44 O(CC)c1ccc(O)cc1,Phenol 4-ethoxy-,NIST2DMolFile,3.01,622-62-8,22.351931,1,1,0,0,2,0,6,0,20,1,3,10,8,27.21928,1.3609641,0,0,8,0,0,10,0,0,2,0,0,2.1695135,-2.3899903,-0.59342378,0.61761242,2.3495834,-2.3968394,-0.51145649,0.72117639,2.424737,-2.1481447,-0.4335078,0.78057915,2.5913677,12.84807,2,0.2,6,20,0,10,2,2,0.2,14,0,7.3973413,5.8719697,5.0165076,5.6902347,4.8256984,3.24488,2.5284741,3.3401,0,0,0.77178043,7,0,-0.79213333,-0.39353108,0.037143666,2.0598888,-0.88735217,-0.30276254,0.14430518,2.2331445,-0.51351404,-0.2059425,0.1642732,2.3337631,1.8730359,4.4865041,2.7237914,1.4925047,1.4924818,-1.5245951,0,3.4276106,3.9460146,-0.0017163929,9.764637,14,1.0127244,0.001024132,8.1000004,4,2.6508875,6.2298064,2.9756629,1.9185718,1.8537804,2,1,1,0,1.895,-1.40052,4.0004368,0,1,6,1,1,2,0,0,0,0.52033412,-0.52033412,0.28586781,0.63494098,92.642426,8.458519,30.516994,0,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98304707,0.1088146,0.016952939,0.016952939,0.8911854,0,145.18486,16.070677,2.503756,2.503756,131.61794,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,4,0,1,0,0,1,1.7909,36.385113,0,0,20.926258,0,0,0,70.572739,0,43.81287,3.9275801,0,36.385113,0,10.486856,0,70.572739,20.926258,33.326015,29.459999,0.72192812,4.321928,2.4925668,6.2827125,147.68861,165.9617,2.503756,0,0,0,131.61794,0,16.070677,138.166,127,10,44 S=C=NCc1ccccc1,Benzene (isothiocyanatomethyl)-,DSSTox2DMolFile,5.7399998,622-78-6,22.747551,1,1,0,0,2,0,6,0,17,0,2,10,7,25.835384,1.5197284,0,0,8,0,0,7,0,1,0,0,1,2.0570743,-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,-2.7085216,0,4.4496403,4.3665433,1.4987506e-006,14,12.82427,1.0000216,8.9350294e-007,8.1000004,4.7603307,3.1111112,6.1425581,3.4851127,2.2124572,2.1407506,1,0,1,0,3.3210001,-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 Clc1ccc(C#N)cc1,4-chlorobenzonitrile,NIST2DMolFile,3,623-03-0,18.267172,1,1,0,0,1,0,6,0,13,0,1,9,7,20.454231,1.5734024,0,0,7,1,0,4,0,1,0,0,0,2.242151,-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,-0.21605732,0.34610251,2.1816297,2.0767477,1.8198743,1.8198743,2.6254797,2.6254797,-2.6755939,0,4.5647602,3.6810164,0,14,14,1,0,7.1111112,3.2396693,2,5.239367,2.2829952,1.3490877,1.3290499,1,0,1,0,2.158,-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 Clc1ccc(OC)cc1,Anisole p-chloro- (8CI),NIST2DMolFile,3.5999999,623-12-1,19.969551,1,1,0,0,1,0,6,0,16,0,1,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.2327912,-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 O=Cc1ccc(C=O)cc1,Terephthaladehyde (8CI),NIST2DMolFile,2.914,623-27-8,19.684757,1,1,0,0,2,0,6,0,16,0,2,10,6,22.490225,1.4056391,0,0,8,0,0,6,0,0,2,0,0,2.2231824,-2.16871,-0.64596766,0.70033097,2.17799,-2.0948031,-0.53807992,0.80591482,2.2736068,-1.8475702,-0.49986199,0.85431087,2.5023139,8.4752417,2,0.2,6,16,2,10,0,2,0.2,8,0,7.3973413,5.2805982,4.4641018,5.3973413,4.8637033,2.870122,2.3987174,3.4494898,0,0,0.78879994,7,0,-0.72935349,-0.38560137,0.080937393,1.994832,-0.77697551,-0.26386139,0.16445385,2.0891037,-0.39215502,-0.21605732,0.19305076,2.2990174,3.2466474,3.9771218,3.9771218,1.7887726,1.7887726,-1.9720407,0,4.8741617,3.8005829,0,14,14,1,0,8.1000004,4,2.2857144,5.0051513,2.3190413,1.2565976,1.1607152,2,0,1,0,1.76,-1.3971,3.8883467,0,1,6,1,1,2,0,0,0,0.56628937,-0.56628937,0.41348365,0.5,67.651054,0,0,0,44.116947,0,0,0,0,0,0,0,27.133842,0,0.48704216,0.19534543,0.19534543,0.51295781,0.80465454,0.31761241,67.651054,27.133842,27.133842,71.250793,111.76801,44.116947,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,138.90186,0,0,0,138.90186,0,4,1,1,0,0,0,1.3116,0,0,40.29044,0,54.095581,0,0,70.572739,0,0,3.7217,47.724434,0,0,6.37115,0,70.572739,0,40.29044,34.139999,0.72192812,4.321928,2.4572477,6.2873545,138.90186,162.38084,27.133842,0,0,0,67.651054,44.116947,27.133842,134.134,125,11,44 O=C/C(=C/CC)/C,2-Pentenal 2-methyl-,DougDB3DMolFile,2.98,623-36-9,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.9224031,-2.4221075,-0.12729204,0.042324115,2.3722138,-2.2701454,-0.015530542,0.13059318,2.5294302,-2.1639073,0.05647587,0.16820501,2.6421394,11.89007,2,0.33333334,0,16,2,6,2,2,0.33333334,14,0,5.6986704,4.7700558,4.3618073,4.6986704,3.3080604,2.4284077,2.1927054,2.6009536,0,0,0.6976012,5,0,-0.77683532,-0.24531822,-0.1303966,1.9758499,-0.80503631,-0.16232258,-0.037,2.0944242,-0.51294923,-0.088276662,-0.027522897,2.2290382,1.6558822,2.5486212,2.5486212,1.9134508,1.9134508,-1.4254073,0,1.6113268,2.952934,0,14,14,1,0,7,4.1666665,3.8399999,5.2939663,2.9789441,2.5749915,2.2529185,1,0,1,0,1.334,-0.98189002,3.0962565,1,1,1,1,0,2,0,0,0,0.31062585,-0.31062585,0.73912501,0.91269594,76.833931,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.72225773,0.22901624,0.10577026,0.27774227,0.77098376,0.17197201,92.642426,29.375416,13.566921,35.625397,98.89241,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.5416,0,0,44.007435,0,0,3.185575,0,17.643185,18.868406,66.652031,3.0112,23.862217,0,0,3.185575,0,36.511589,0,86.797249,17.07,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,13.566921,0,0,0,92.642426,22.058474,13.566921,98.144997,50,5,24 OC(CCC)CC,hexan-3-ol,NIST2DMolFile,2.1500001,623-37-0,20.697102,1,1,0,0,1,0,0,0,21,1,2,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,2.83182,-2.6518166,-0.14329416,0.21558096,2.6115417,-2.5971305,-0.091973372,0.24136539,2.6994972,-2.4127345,-0.059968602,0.29010025,2.8484004,15.304898,3,0.5,0,20,0,6,5,3,0.5,20,0,5.6986704,5.145884,4.6986704,4.6986704,3.3080604,2.988909,2.73071,2.73071,1,1,0.6976012,5,0,-0.80366343,-0.20120937,-0.056394957,2.2213507,-0.87468421,-0.12825984,-0.027427066,2.3083124,-0.53058165,-0.10617384,0.014481118,2.4270833,1.3491584,2.3519666,1.2824156,1.4187585,1.4187585,-0.94270486,0,0,3.0762413,0,14,14,1,0,7,4.1666665,3.8399999,7,4.1666665,3.8399999,4.1666665,1,1,1,0,2.069,-0.96117997,3.1584959,0,1,0,1,0,3,0,0,0,0.22315028,-0.22315028,0.68122035,1,106.24239,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,1,1.5574,25.385227,0,6.4686494,0,0,0,0,0,56.605217,66.652031,3.12058,0,25.385227,0,6.4686494,0,56.605217,0,66.652031,20.23,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,102.17699,50,5,24 O=C(OC)CCC,Butanoic acid methyl ester,NIST2DMolFile,1.7539999,623-42-7,17.07193,1,1,0,0,1,0,0,0,17,0,1,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.8816717,-2.4921043,-0.15774713,0.052962035,2.4968576,-2.4206579,-0.025770575,0.123,2.5975299,-2.2645347,0.064731307,0.1057,2.7246039,13.80607,2,0.33333334,0,16,1,6,3,3,0.5,15,0,5.6986704,4.73071,3.9142137,3.9915638,3.3080604,2.3771567,1.5606601,1.615355,0,0,0.77764767,5,0,-0.7717616,-0.32640985,-0.10703796,1.9940999,-0.84511411,-0.20106268,-0.037,2.051914,-0.5228796,-0.10979911,-0.054299999,2.2003925,2.3878651,3.6280129,3.6280129,0.98272711,0.98272711,-0.83758539,0,0.95502728,2.760354,0,14,14,1,0,7,4.1666665,3.8399999,6.0467501,3.4975834,3.12132,3.0212874,2,0,1,0,1.102,-0.72306001,2.8467839,0,1,0,1,0,2,0,0,0,0.5628652,-0.5628652,0.48312059,0.53054273,45.216946,15.808495,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.2857143,0.95950001,0,7.7454643,34.862103,0,0,35.383869,0,0,37.736813,33.326015,2.6924,34.862103,0,0,0,0,37.736813,7.7454643,68.709885,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,102.133,50,5,24 O=C(OC)/C=C/C,2-Butenoic acid methyl ester (2E)-,NIST2DMolFile,2.0799999,623-43-8,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.9226933,-2.2315631,-0.35567263,0.23144838,2.21981,-2.2544949,-0.22856347,0.29017696,2.3120935,-1.9744523,-0.10999084,0.31870973,2.4832931,11.619656,1,0.16666667,0,14,2,6,1,2,0.33333334,12,0,5.6986704,4.4711971,3.6547005,3.9915638,3.3080604,2.0158553,1.1993587,1.615355,0,0,0.77764767,5,0,-0.75128359,-0.38450754,-0.049498945,1.7946255,-0.84400535,-0.26132238,0.0072888252,1.8392327,-0.48321414,-0.15631746,0.02432886,2.0408006,2.4188626,3.5543251,3.5543251,1.1885967,1.1885967,-1.0099111,0,1.8564469,2.7115576,0,14,14,1,0,7,4.1666665,3.8399999,5.2939663,2.9789441,2.5749915,2.2529185,2,0,1,0,0.829,-0.82533997,2.81007,0,1,1,1,0,1,0,0,0,0.57481772,-0.57481772,0.51434785,0.51375639,29.408449,15.808495,0,35.658428,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.75852472,0.2501052,0.12608106,0.2414753,0.7498948,0.11539423,96.683868,31.879171,16.070677,30.779177,95.58387,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.5714286,0.73549998,0,7.7454643,34.862103,0,0,35.383869,0,35.286369,0,33.326015,2.6830001,34.862103,0,0,0,0,35.286369,7.7454643,68.709885,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,100.117,50,5,24 O=C(OCC)C#C,ethyl prop-2-ynoate,NIST2DMolFile,4.6999998,623-47-2,14.404758,1,1,0,0,1,0,0,0,13,0,1,7,4,18.986301,1.4604846,0,0,5,0,0,6,0,0,2,0,0,2.9142039,-2.3592949,-0.22202829,0.056333084,2.3520675,-2.3793008,-0.10996654,0.123,2.3583097,-2.1390374,0.040919699,0.22612427,2.5703292,9.4332418,1,0.16666667,0,12,1,6,2,3,0.5,10,1,5.6986704,4.1009536,3.284457,3.9915638,3.3080604,1.9427054,1.2457819,1.8224618,0,0,0.77764767,5,0,-0.75705832,-0.37663981,-0.10366692,1.7429289,-0.85174412,-0.27067047,-0.037,1.7291209,-0.51339155,-0.13107137,0.020060979,1.9620852,2.230999,3.22281,3.22281,1.015178,1.015178,-1.0118947,0,2.230587,2.5919633,0,14,14,1,0,7,4.1666665,3.8399999,4.8110881,2.651566,2.236047,1.8224169,2,0,1,0,0.70599997,-1.24457,2.6983163,0,1,0,1,0,2,0,0,0,0.54504228,-0.54504228,0.62530184,0.53520226,45.216946,0,0,22.058474,0,0,14.708499,29.408449,0,0,0,13.566921,2.503756,0,0.75852472,0.35680246,0.12608106,0.2414753,0.64319754,0.11539423,96.683868,45.479126,16.070677,30.779177,81.983917,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.42857143,0.182708,0,7.7454643,34.862103,37.956833,31.488184,0,0,0,0,33.326015,2.5466001,34.862103,0,0,17.030573,0,0,60.159904,33.326015,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,98.100998,50,5,24 ICC(=O)OCC,Acetic acid iodo- ethyl ester,DougDB3DMolFile,5.921,623-48-3,18.661551,1,1,0,0,1,0,0,0,14,0,1,7,4,23.651484,1.6893917,0,0,4,0,0,7,1,0,2,0,0,2.8816717,-2.3798327,-0.16454801,0.053380217,2.3842247,-2.4239776,-0.018822489,0.40679228,2.3722906,-2.1513267,0.06679441,0.55874461,2.6665919,14.116449,2,0.33333334,0,13,1,6,2,3,0.5,12,0,5.6986704,6.2661729,2.9142137,2.9915638,3.3080604,3.5504265,1.0606601,1.115355,0,0,1.5288274,5,0,-0.76262945,-0.31930268,-0.10661978,1.8264112,-0.89045304,-0.19144116,0.068119206,1.8372955,-0.51344323,-0.10550235,0.20380276,2.1449554,2.6074991,3.186111,3.186111,1.5557634,1.5557634,-1.7696743,0,0.9551487,3.4224658,0,14,14,1,0,7,4.1666665,3.8399999,9.8454504,6.2263875,6.1225209,8.757369,2,0,1,0,1.552,-2.1341901,3.6994655,1,1,0,1,0,2,0,0,0,0.62737185,-0.62737185,0.45041409,0.47939458,29.408449,0,0,38.698524,0,14.708499,0,0,46.990013,0,0,0,13.566921,2.503756,0.78900474,0.43228921,0.11016657,0.21099524,0.56771082,0.10082867,115.09698,63.060692,16.070677,30.779177,82.815475,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.87616,0,0,0,145.87616,0,3,1,0,0,0,0.42857143,0.98449999,0,7.7454643,34.862103,38.268734,0,0,0,0,0,90.108025,3.552,34.862103,0,0,0,0,0,46.014194,90.108025,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,145.87616,135.36256,13.566921,0,0,0,115.09698,17.212255,13.566921,214.002,50,5,24 ClCCC(=O)OCC,Propionic acid 3-chloro- ethyl ester (8CI),NIST2DMolFile,2.5020001,623-71-2,18.585136,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,0,5,1,0,9,0,0,2,0,0,2.954385,-2.4147019,-0.17638481,0.05201342,2.4547176,-2.4535198,-0.018776344,0.3597528,2.4350395,-2.1880655,0.066795431,0.31522736,2.6813841,13.132863,3,0.42857143,0,16,1,7,3,4,0.5714286,15,0,6.4057775,5.5717101,3.6213202,3.6986706,3.8080604,3.0593674,1.5606601,1.615355,0,0,0.92879939,6,0,-0.76357353,-0.33037144,-0.10798658,1.96044,-0.84574109,-0.19147421,0.072739393,1.9709491,-0.51410472,-0.1054984,0.12952046,2.1789713,2.7042789,4.0347948,4.0347948,1.216045,1.216045,-1.2200364,0,0.95512998,3.1649938,0,14,14,1,0,8,5.1428571,5,8.5231724,5.5341091,5.4272661,5.8960209,2,0,1,0,1.0420001,-0.97311997,3.3518796,1,1,0,1,0,3,0,0,0,0.67867529,-0.67867529,0.40248883,0.44399312,29.408449,0,33.928196,22.058474,0,14.708499,0,0,0,29.581947,0,0,13.566921,2.503756,0.78883117,0.31321213,0.11025721,0.21116884,0.68678784,0.10091162,114.97707,45.652622,16.070677,30.779177,100.10362,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,145.75624,0,0,0,145.75624,0,3,1,0,0,0,0.625,1.1784,0,7.7454643,34.862103,40.109695,0,0,0,0,18.868406,72.474655,3.197,34.862103,0,0,0,0,18.868406,47.85516,72.474655,26.299999,0.75787848,3.8073549,2.3636982,5.61204,145.75624,137.28044,13.566921,0,0,0,114.97707,17.212255,13.566921,136.578,75,6,28 [SH0](=O)(OCC)OCC,Sulfurous acid diethyl ester,NIST2DMolFile,2.01,623-81-4,19.013929,1,0,0,1,3,0,0,0,18,0,3,8,4,29.084482,1.6158046,0,0,4,0,0,10,0,0,3,0,1,2.9196126,-2.4182894,-0.13593394,0.040898781,2.404722,-2.4367785,-0.066659689,0.123,2.4034405,-2.176964,0.10066212,0.10632225,2.6623058,19.142071,4,0.5714286,0,17,0,7,6,4,0.5714286,17,0,6.4057775,5.8637033,3.4142137,3.4142137,3.8080604,3.4915638,1.4142135,1.4142135,0,0,0.96426463,6,0,-0.75731331,-0.322458,-0.11910122,1.909745,-0.80775052,-0.28360894,-0.037,1.9140658,-0.51723373,-0.10088903,-0.054299999,2.1491117,4.055366,4.7181621,4.7181621,-0.07779856,-0.07779856,-0.59876335,1.0531911,0,3.1788881,0,14,14,1,0,8,5.1428571,5,9.7576532,6.4668365,6.4548612,7.8876433,3,0,1,0,-0.177,-1.01473,3.3007653,0,1,0,1,0,4,0,0,0,0.58086592,-0.58086592,0.56554085,0.39671543,58.816898,0,44.116947,0,0,0,23.136677,0,0,16.008261,0,9.8901939,0,0,0.7826736,0.17041935,0.065080345,0.21732639,0.82958066,0.15224604,118.94211,25.898455,9.8901939,33.026871,126.07053,23.136677,0.5,1,0,0,0,0,1,0,0,0,1,0,151.96898,0,0,0,151.96898,0,3,0,0,0,0,0.75,0.63810003,0,24.085844,40.047993,41.852516,0,0,0,0,0,66.652031,3.1394401,41.17667,0,0,0,0,0,41.852516,89.6092,54.740002,0.75787848,3.8073549,2.3636982,5.61204,151.96898,132.85461,25.898455,0,0,0,102.93385,23.136677,25.898455,138.187,75,6,28 [SH0](=O)(OCCC)OCCC,Di-n-propyl sulphite,NIST2DMolFile,3.086,623-98-3,25.201101,1,0,0,1,3,0,0,0,24,0,3,10,6,36.47147,1.5196445,0,0,6,0,0,14,0,0,3,0,1,2.998419,-2.5221496,-0.13566175,0.041162342,2.4935052,-2.493768,-0.066475071,0.123,2.5547614,-2.2810395,0.10066213,0.10632225,2.7439797,23.514898,6,0.66666669,0,23,0,9,8,6,0.66666669,23,0,7.8199911,7.2779169,4.8284273,4.8284273,4.8080606,4.4915638,2.4142137,2.4142137,0,0,0.89535284,8,0,-0.77777779,-0.31991592,-0.11883765,2.1004033,-0.80770212,-0.27505755,-0.037,2.1439531,-0.52676535,-0.100778,-0.054299999,2.3312273,4.0574632,4.7803674,4.7803674,0.45434976,0.45434976,-1.0820541,1.0531454,0,4.0876594,0,14,14,1,0,10,7.1111112,7,11.699074,8.4737654,8.4667969,9.9135208,3,0,1,0,1.051,-1.41827,4.2484703,0,1,0,1,0,6,0,0,0,0.58086663,-0.58086663,0.56554013,0.39671555,90.433891,0,44.116947,0,0,0,23.136677,0,0,16.008261,0,9.8901939,0,0,0.82010132,0.1410699,0.053872276,0.17989866,0.85893011,0.12602639,150.5591,25.898455,9.8901939,33.026871,157.68752,23.136677,0.5,1,0,0,0,0,1,0,0,0,1,0,183.58597,0,0,0,183.58597,0,4,0,0,0,0,0.80000001,1.4183,0,24.085844,40.047993,41.852516,0,0,0,0,37.736813,66.652031,4.06284,41.17667,0,0,0,0,37.736813,41.852516,89.6092,54.740002,0.68007702,4.1699252,2.7590799,6.2625966,183.58597,169.90956,25.898455,0,0,0,134.55084,23.136677,25.898455,166.241,149,8,36 BrC(CBr)CCCC,Hexane 1 2-dibromo-,NIST2DMolFile,4.1459999,624-20-4,24.661516,0,0,1,2,0,0,0,0,20,0,0,8,8,25.909237,1.2954619,0,2,6,0,0,12,0,0,0,0,0,2.8620656,-2.6388712,-0.038915567,0.035384703,2.5976336,-2.5499415,0.123,0.53110015,2.7246082,-2.3823991,0.1057,0.57083464,2.8740091,15.698484,4,0.5714286,0,19,0,7,6,4,0.5714286,19,0,6.4057775,8.3336992,4.4057775,4.4057775,3.8080604,5.046227,2.5236034,2.5236034,1,1,1.2668216,6,0,-0.79510653,-0.19890183,-0.1246153,2.184557,-0.84491849,-0.037,0.22920161,2.3342378,-0.5294354,-0.054299999,0.25038397,2.4524829,0.68219554,1.3692095,1.3692095,3.8549805,3.8549805,-2.926039,0,0,4.0961299,0,14,14,1,0,8,5.1428571,5,14.290141,9.9799051,10.409548,17.826782,0,0,1,0,3.77,-3.3370199,4.4558687,1,1,0,1,0,4,0,0,0,0.16060801,-0.16060801,0.49144223,0.5027982,76.833931,18.10437,0,0,0,0,0,0,87.249695,0,0,0,0,0,1,0.47889924,0,0,0.52110076,0,182.188,87.249695,0,0,94.938301,0,0.5,1,0,0,0,0,1,0,0,0,1,0,182.188,0,0,0,182.188,0,3,1,0,0,0,0.25,3.335,0,0,4.2803254,18.737934,0,0,0,0,56.605217,125.2342,4.6034002,0,0,0,4.2803254,0,56.605217,18.737934,125.2342,0,0.75787848,3.8073549,2.3942251,5.6049271,182.188,183.03603,0,0,0,0,182.188,0,0,243.97,76,6,28 O=C(OC)CCCC,Pentanoic acid methyl ester,NIST2DMolFile,2.155,624-24-8,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.8924358,-2.5685689,-0.15775079,0.052962035,2.5496833,-2.4597964,-0.025770558,0.123,2.6759534,-2.3328364,0.064731307,0.1057,2.7845094,15.992484,3,0.42857143,0,19,1,7,4,4,0.5714286,18,0,6.4057775,5.4378171,4.6213202,4.6986704,3.8080604,2.8771567,2.0606601,2.115355,0,0,0.76013976,6,0,-0.78831416,-0.32617024,-0.10703796,2.1141915,-0.84514743,-0.20102787,-0.037,2.197211,-0.52851576,-0.10978548,-0.054299999,2.3222516,2.3871782,3.6743939,3.6743939,1.49825,1.49825,-1.1723323,0,0.95502847,3.21474,0,14,14,1,0,8,5.1428571,5,7.054143,4.4425101,4.2417498,3.9172628,2,0,1,0,1.544,-1.2382801,3.3137379,0,1,0,1,0,3,0,0,0,0.5628652,-0.5628652,0.48312059,0.53054273,61.02544,15.808495,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.25,1.3496,0,7.7454643,34.862103,0,0,35.383869,0,0,56.605217,33.326015,3.1540999,34.862103,0,0,0,0,56.605217,7.7454643,68.709885,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,116.16,76,6,28 OC(CCCCCC)CC,nonan-3-ol,NIST2DMolFile,3.3599999,624-51-1,29.977859,1,0,0,1,1,0,0,0,30,1,2,10,9,32.238831,1.0746278,0,0,9,0,0,20,0,0,1,0,0,2.8861628,-2.7041337,-0.14324343,0.21545567,2.6527431,-2.6146412,-0.091277435,0.24136351,2.7835023,-2.4586585,-0.059913497,0.29001939,2.8968954,21.86414,6,0.66666669,0,29,0,9,8,6,0.66666669,29,0,7.8199911,7.2672048,6.8199911,6.8199911,4.8080606,4.4889092,4.23071,4.23071,1,1,0.68252403,8,0,-0.80480766,-0.20103255,-0.056521066,2.4286315,-0.87471563,-0.12092896,-0.02742736,2.542644,-0.53322899,-0.10568246,0.014445904,2.6382163,1.3486289,2.5482972,1.477567,2.9492569,2.9492569,-2.1266992,0,0,4.4393983,0,14,14,1,0,10,7.1111112,7,10,7.1111112,7,7.1111112,1,1,1,0,3.395,-2.50684,4.5446792,0,1,0,1,0,6,0,0,0,0.22315028,-0.22315028,0.68122035,1,153.66786,0,0,8.458519,0,0,0,29.408449,0,0,0,13.566921,0,0,0.92278063,0.077219337,0.077219337,0.077219337,0.92278063,0,162.12639,13.566921,13.566921,13.566921,162.12639,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,4,0,0,0,0,0,2.7277,25.385227,0,6.4686494,0,0,0,0,0,113.21043,66.652031,4.5056801,0,25.385227,0,6.4686494,0,113.21043,0,66.652031,20.23,0.68007702,4.1699252,2.8044541,6.2503233,175.69331,181.82216,0,0,0,0,162.12639,0,13.566921,144.258,153,8,36 O=C(OCCCCC)CC,Propionic acid pentyl ester (6CI 7CI 8CI),NIST2DMolFile,2.957,624-54-4,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.8988621,-2.6201026,-0.14561506,0.049830932,2.576426,-2.5282109,-0.018696919,0.123,2.7015355,-2.3790159,0.066797107,0.1057,2.8165667,20.365313,5,0.55555558,0,25,1,9,5,6,0.66666669,24,0,7.8199911,6.8520303,6.0355339,6.112884,4.8080606,3.9646904,3.267767,3.3224618,0,0,0.73631227,8,0,-0.79363322,-0.29327297,-0.11016907,2.2428172,-0.84523368,-0.18844441,-0.037,2.3258569,-0.53087765,-0.10529314,-0.054299999,2.4517422,2.406472,3.8205259,3.8205259,2.0014,2.0014,-1.6523916,0,0.95507401,4.1235175,0,14,14,1,0,10,7.1111112,7,9.0641108,6.368185,6.2069221,5.7721939,2,0,1,0,2.4990001,-1.76726,4.2393041,0,1,0,1,0,5,0,0,0,0.56560075,-0.56560075,0.48064935,0.53281146,106.24239,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.60000002,2.1298001,0,7.7454643,34.862103,20.926258,0,0,0,0,75.473625,66.652031,4.0774999,34.862103,0,0,0,0,75.473625,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.8044541,6.2503233,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,153,8,36 O=CNN,Hydrazinecarboxaldehyde,DSSTox2DMolFile,2.1289999,624-84-0,7.429172,1,1,0,0,2,0,0,0,8,2,4,4,0,14,1.75,0,0,1,0,0,4,0,2,1,0,0,2.0979197,-2.2011223,-0.45003361,0.5141536,2.0230396,-2.6614304,-0.5057205,0.50231069,1.6801305,-1.8617432,-0.31870699,0.54400533,2.3367081,4.010828,0,0,0,7,1,3,1,1,0.33333334,6,0,3.4142137,2.0629489,0.57735026,0.70710677,1.9142135,0.81305254,0,0,0,0,1.0177567,3,0,-0.86873609,-0.38076693,0.12143843,1.3944941,-1.4448084,-0.48567027,0.14687046,1.1610661,-0.47230047,-0.2014053,0.11691193,1.6478692,3.2500558,6.8218098,0.86669421,-1.429116,-1.429116,0.77830684,0,1.0935848,1.4451805,0,14,14,1,0,4,3,4,2.5105753,1.4806192,1.240677,0.9293015,3,3,1,0,-1.25,0.25468999,1.3829643,1,1,0,1,0,0,0,0,0,0.37335497,-0.37335497,0.94280165,0.69275141,21.480953,0,0,0,0,0,26.549486,0,0,9.4210396,0,0,13.566921,0,0.43512657,0.32369021,0.19103388,0.56487346,0.67630976,0.37383953,30.901993,22.987961,13.566921,40.116405,48.030437,26.549486,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,71.018402,0,0,0,71.018402,0,2,1,0,0,0,0.5,-1.3939,50.662895,0,43.578609,0,0,0,0,0,0,0,1.33871,23.862217,0,17.888229,0,32.774666,0,0,19.716393,55.119999,0.95443398,2.5849626,1.4591479,3.4464393,71.018402,55.046555,13.566921,0,0,9.4210396,0,26.549486,44.468914,60.056,10,1,10 OCCC(C)(C)C,1-Butanol 3 3-dimethyl-,NIST2DMolFile,2.263,624-95-3,20.697102,1,1,0,0,1,0,0,0,21,1,2,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,3.15449,-2.71718,0.015989004,0.038060218,2.6610942,-2.626416,0.10661518,0.123,2.7678745,-2.4690385,0.1057,0.12406499,2.9092696,15.304898,1,0.16666667,0,20,0,6,4,2,0.33333334,20,0,5.9142137,5.3614273,4.9142137,4.9142137,3.0606601,2.6697812,2.3535533,2.3535533,0,0,0.6976012,4,0,-0.80434018,-0.17276579,-0.12193978,2.300359,-0.87379616,-0.079091214,-0.037,2.3963552,-0.53401101,-0.059263155,-0.054299999,2.5111165,1.3314222,2.2799268,1.179903,1.9506699,1.9506699,-1.1430622,0,0,3.0762413,0,14,14,1,0,7,2.34375,6,7,2.34375,6,2.34375,1,1,1,0,1.75,-1.46264,3.1076906,0,1,0,1,0,2,0,0,0,0.22042599,-0.22042599,0.82614315,1,104.03384,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.90285695,0.097143024,0.097143024,0.097143024,0.90285695,0,126.09232,13.566921,13.566921,13.566921,126.09232,0,0.5,1,0,0,0,0,1,0,0,0,1,0,139.65924,0,0,0,139.65924,0,2,0,0,0,0,1,1.4148999,25.385227,0,0,20.926258,0,0,0,0,18.868406,99.978043,3.1157801,0,25.385227,0,0,0,18.868406,20.926258,99.978043,20.23,0.80309099,3.5849626,1.9035239,5.2405281,139.65924,126.23975,0,0,0,0,126.09232,0,13.566921,102.17699,46,4,28 N#CCC(C)C,Butanenitrile 3-methyl-,DSSTox2DMolFile,2.1240001,625-28-5,15.901137,1,1,0,0,1,0,0,0,15,0,1,6,4,18.464394,1.2309595,0,0,5,0,0,9,0,1,0,0,0,2.6724689,-2.5766621,-0.15476494,0.16253608,2.5473123,-2.4684417,-0.050253302,0.24494538,2.6557419,-2.3436732,-0.0071319123,0.28744107,2.7811873,10.498863,1,0.2,0,14,0,5,3,2,0.40000001,13,1,4.9915638,4.2316709,3.784457,3.9915638,2.7700555,2.1401091,1.9165022,2.0629489,0,0,0.67033398,4,0,-0.78422612,-0.22121421,-0.058641769,2.0160289,-0.67783916,-0.12263703,0.025260834,2.1213276,-0.53016007,-0.095010631,0.024095373,2.2240081,1.8659621,2.1961806,2.1961806,1.4844214,1.4844214,-1.1698073,0,1.0982976,2.5814977,0,14,14,1,0,6,3.2,5.3333335,4.5110321,2.2401843,3.469312,1.6842573,1,0,1,0,1.179,-1.20748,2.6922901,0,1,0,1,0,2,0,0,0,0.1958629,-0.1958629,0.53800368,1,61.02544,20.299505,15.808495,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.15444915,0,0,0.84555084,0,114.87593,17.742489,0,0,97.133438,0,0.5,1,0,0,0,0,1,0,0,0,1,0,114.87593,0,0,0,114.87593,0,2,0,0,0,0,0,1.556084,0,0,0,47.661102,4.4107962,0,0,0,18.868406,66.652031,2.5067999,0,31.059357,4.4107962,16.601746,0,18.868406,0,66.652031,23.790001,0.85240519,3.321928,1.9086127,4.7417293,114.87593,110.48521,17.742489,0,0,0,76.833931,20.299505,17.742489,83.133995,32,3,20 NC(CCC)C,2-Pentanamine,NIST2DMolFile,2.3150001,625-30-9,18.56831,1,1,0,0,1,0,0,0,19,1,2,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,2.6272149,-2.6529036,0.022978125,0.11846218,2.5799539,-2.7258646,0.123,0.2142,2.6652765,-2.3940675,0.096270002,0.1057,2.8363626,13.551691,2,0.40000001,0,18,0,5,4,2,0.40000001,18,0,4.9915638,4.5689139,3.9915638,3.9915638,2.7700555,2.5260386,2.1927054,2.1927054,1,1,0.67033398,4,0,-0.84099227,-0.13702187,-0.041537818,2.1527691,-1.3633834,-0.037,0.054200001,2.224314,-0.52765995,-0.063730001,-0.054299999,2.3716083,2.0737147,1.2390342,0.56442624,-2.0191231,1.184819,-0.83782661,0,0,2.7736895,0.99938405,14,3.7898242,1.0051826,4.4070401,6,3.2,5.3333335,6,3.2,5.3333335,3.2,1,2,1,0,1.233,-0.65331,2.8043094,0,1,0,1,0,2,0,0,0,0.13291502,-0.13291502,0.69120508,1,90.433891,6.6995511,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.15444915,0,0,0.84555084,0,114.87593,17.742489,0,0,97.133438,0,0.5,1,0,0,0,0,1,0,0,0,1,0,114.87593,0,0,0,114.87593,0,2,0,0,0,0,1,1.1337,32.897186,0,3.9819686,0,0,0,0,0,37.736813,66.652031,2.8557401,0,0,0,3.9819686,32.897186,37.736813,0,66.652031,26.02,0.85240519,3.321928,1.9086127,4.7417293,114.87593,110.48521,0,0,0,0,97.133438,0,17.742489,87.166,32,3,20 OC(CC=C)C,4-Penten-2-ol,NIST2DMolFile,1.483,625-31-0,16.26993,1,1,0,0,1,0,0,0,16,1,2,6,5,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.6606708,-2.5240209,-0.48336563,0.59327996,2.4943042,-2.5143039,-0.50143725,0.48137081,2.5351756,-2.2843914,-0.39641419,0.66729015,2.7308879,10.93207,2,0.40000001,0,15,1,5,3,2,0.40000001,14,0,4.9915638,4.0161276,3.5689142,3.9915638,2.7700555,2.0602939,1.8020952,2.1927054,1,1,0.70608479,4,0,-0.80186039,-0.33156022,0.089114562,1.9842443,-0.87453592,-0.2628864,-0.0082579395,2.0538909,-0.52407759,-0.2000459,0.15716152,2.2086062,1.3408689,2.5542803,1.4687886,0.92718887,0.92718887,-0.62228441,0,0.69314706,2.5450943,0,14,14,1,0,6,3.2,5.3333335,5.1585608,2.6520491,4.2584472,2.2801261,1,1,1,0,0.80800003,-0.40680999,2.6478875,0,1,0,1,0,2,0,0,0,0.25113204,-0.25113204,0.62281621,0.88713402,29.408449,15.808495,0,8.458519,0,0,0,45.216946,0,0,0,13.566921,0,0,0.87936151,0.52271223,0.12063847,0.12063847,0.47728777,0,98.89241,58.783867,13.566921,13.566921,53.675465,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,0,0.94330001,25.385227,0,6.4686494,0,0,0,0,17.643185,18.868406,65.426811,2.6494801,0,25.385227,0,6.4686494,0,36.511589,0,65.426811,20.23,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,86.133995,32,3,20 O=C(/C=C/C)C,3-Penten-2-one,DougDB3DMolFile,3.54,625-33-2,14.936344,1,1,0,0,1,0,0,0,14,0,1,6,4,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.7579987,-2.2455692,-0.33782819,0.2643964,2.2572756,-2.1950207,-0.24818723,0.28092781,2.3391564,-1.9830329,-0.16848186,0.42019981,2.5300183,9.7036562,1,0.2,0,13,2,5,1,1,0.2,11,0,4.9915638,4.0629487,3.6547005,3.9915638,2.7700555,1.9034829,1.6993587,2.1927054,0,0,0.70608479,4,0,-0.7546677,-0.29677984,-0.038375098,1.8045951,-0.80821586,-0.18063417,-0.016599886,1.8831569,-0.48076659,-0.14464553,0.089452289,2.0639486,1.6883211,2.564126,2.564126,1.3695301,1.3695301,-1.0846351,0,1.6112795,2.4985418,0,14,14,1,0,6,3.2,5.3333335,4.2896795,2.1016474,3.2082205,1.5025655,1,0,1,0,0.741,-0.75588,2.6244588,0,1,1,1,0,1,0,0,0,0.31419703,-0.31419703,0.55141968,0.92723858,45.216946,29.408449,0,8.458519,0,0,0,15.808495,0,0,0,0,13.566921,0,0.87936151,0.26120925,0.12063847,0.12063847,0.73879075,0,98.89241,29.375416,13.566921,13.566921,83.083916,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.1515,0,5.6876111,23.862217,0,0,0,0,35.286369,0,66.652031,2.5495,23.862217,0,0,0,0,35.286369,5.6876111,66.652031,17.07,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,13.566921,0,0,0,90.433891,8.458519,13.566921,84.117996,32,3,20 O=C(O)CC=C,But-3-enoic acid,NIST2DMolFile,2.358,625-38-7,12.644758,1,1,0,0,2,0,0,0,12,2,4,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.7259755,-2.2299542,-0.57941085,0.54863364,2.2946661,-2.2384088,-0.51547748,0.54792607,2.3262439,-1.9888363,-0.3874965,0.68867415,2.533138,7.517242,2,0.40000001,0,11,2,5,2,2,0.40000001,9,0,4.9915638,3.3470256,2.4915638,2.9915638,2.7700555,1.5977809,1.17005,1.615355,0,0,0.83147281,4,0,-0.74347448,-0.43054178,0.1004917,1.7392644,-0.87243801,-0.32526138,0.097273149,1.7866541,-0.46041477,-0.2225593,0.21775225,1.9778579,2.2563782,4.7196627,1.8844687,0.20988008,0.2946794,-0.36918432,0,1.6476761,2.2291403,-0.99296743,4.8501801,14,1.0427586,2.9553084,6,3.2,5.3333335,4.2896795,2.1016474,3.2082205,1.5025655,2,1,1,0,0.54500002,-0.27798,2.2946446,0,1,0,1,0,2,0,0,0,0.43021151,-0.43021151,0.71086353,0.60720593,0,0,15.808495,0,0,0,14.708499,45.216946,0,13.566921,0,0,13.566921,0,0.72512853,0.70333767,0.13188697,0.2748715,0.29666233,0.14298451,74.592361,72.350784,13.566921,28.275419,30.516994,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,2,0,0,0,0,0,0.64709997,0,7.7454643,23.862217,25.385227,0,0,0,17.643185,18.868406,32.100792,2.2449801,23.862217,0,25.385227,0,0,36.511589,7.7454643,32.100792,37.299999,0.85240519,3.321928,1.9086127,4.7417293,102.86778,96.26532,0,0,0,0,61.02544,14.708499,27.133842,86.089996,32,3,20 O=C(NCC)C,N-ethylacetamide,NIST2DMolFile,1.299,625-50-3,14.943137,1,1,0,0,1,0,0,0,15,1,2,6,3,22.074034,1.4716023,0,0,4,0,0,9,0,1,1,0,0,2.6925194,-2.4717548,-0.15750894,0.17500107,2.4058714,-2.6230967,-0.091587551,0.20760156,2.3644471,-2.1996317,-0.035007667,0.25915608,2.6716008,11.456863,1,0.2,0,14,1,5,2,2,0.40000001,13,0,4.9915638,4.115355,3.2071068,3.284457,2.7700555,2.0147843,1.2071068,1.2844571,0,0,0.76830274,4,0,-0.84379578,-0.24045022,-0.050645046,1.8929323,-1.1612533,-0.17164756,-0.018282648,1.8526121,-0.51176441,-0.11301699,0.017639635,2.1242199,2.0074306,4.7195168,2.6735907,0.23999649,0.23999649,-0.37956324,0,1.0136299,2.4656708,0,14,14,1,0,6,3.2,5.3333335,4.5392232,2.257915,3.5028975,1.7081968,2,1,1,0,-0.116,-0.097680002,2.5125909,0,1,0,1,0,1,0,0,0,0.50834769,-0.50834769,0.49562913,0.53221178,29.408449,29.408449,20.299505,0,0,12.949531,0,0,0,0,0,5.6825762,13.566921,0,0.71074069,0.17292747,0.17292747,0.28925934,0.8270725,0.11633185,79.116402,19.249496,19.249496,32.199028,92.065933,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,111.31543,0,0,0,111.31543,0,2,0,0,0,0,0.5,0.1424,18.01075,5.2587838,23.862217,18.439579,0,0,0,0,0,66.652031,2.43577,23.862217,0,18.01075,0,0,0,23.698362,66.652031,29.1,0.85240519,3.321928,1.9086127,4.7417293,111.31543,101.58755,13.566921,0,0,5.6825762,79.116402,12.949531,19.249496,87.122002,32,3,20 S=C(NCC)N,Urea 1-ethyl-2-thio-,NIST2DMolFile,1.87,625-53-6,15.714344,1,1,0,0,1,0,0,0,14,2,3,6,2,22.548082,1.6105772,0,0,3,0,0,8,0,2,0,0,1,2.6925194,-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 Cc1oc(C)cc1,Furan 2 5-dimethyl-,DSSTox2DMolFile,2.52,625-86-5,16.696344,1,1,0,0,0,0,5,0,15,0,0,7,4,19.093584,1.2729056,0,0,6,0,0,8,0,0,1,0,0,2.3387902,-2.1758523,-0.18234254,0.27356958,2.2808731,-2.0511642,-0.059160214,0.40035206,2.4021833,-1.9411287,-0.064428702,0.47818217,2.5350883,10.661656,0,0,5,15,0,7,1,0,0,10,0,5.276021,4.5629487,4.1547008,4.5689139,3.2876937,2.3189318,1.9106836,2.4711971,0,0,0.72287387,4,0,-0.84674716,-0.24480481,-0.064629354,1.957377,-0.60522801,-0.15522733,0.068780988,2.0936065,-0.48344356,-0.10359098,0.098401576,2.2107627,0.40028769,1.889732,1.889732,1.6271107,1.6271107,-1.4408236,0,2.2696929,2.8715026,0,14,14,1,0,5.1428571,1.8518518,1.1851852,3.9713671,1.3578492,0.81932092,0.77035975,1,0,1,0,1.096,-1.61031,2.9607873,0,1,5,1,1,0,0,0,0,0.46200258,-0.46200258,0.26584095,1,31.616989,58.816898,16.917038,0,0,0,0,0,0,0,0,0,0,2.503756,0.9772085,0.022791529,0.022791529,0.022791529,0.9772085,0,107.35093,2.503756,2.503756,2.503756,107.35093,0,0.5,1,0,0,0,0,1,0,0,0,1,0,109.85468,0,0,0,109.85468,0,2,0,1,0,0,1,1.89644,0,0,0,0,10.897642,9.5073462,0,35.286369,0,66.652031,2.8182001,9.5073462,0,0,10.897642,0,35.286369,0,66.652031,13.14,0.86312056,3.8073549,1.7170408,5.2595143,109.85468,121.82623,0,0,0,0,90.433891,19.420795,0,96.128998,41,4,32 Ic1cc(N)ccc1,Benzenamine 3-iodo-,NIST2DMolFile,3.6500001,626-01-7,21.010757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,0,0,6,1,1,0,0,0,2.3050578,-2.2120008,-0.61537427,0.6492694,2.1306095,-2.3259509,-0.42177394,0.94614428,2.3130224,-1.8515673,-0.33419278,1.1141542,2.5352333,9.4892416,0,0,6,14,0,8,1,0,0,8,0,5.9831276,6.422214,3.309401,3.9831276,3.7876937,3.3777738,1.8213673,2.6329932,0,0,1.3605738,4,0,-0.81233209,-0.37801829,0.059595622,1.8930551,-1.3342301,-0.2191442,0.33189094,2.0856171,-0.4062736,-0.15430859,0.41432092,2.2959991,1.2467598,2.8401325,0.35647851,2.2850173,2.2850173,-2.5304236,0,3.5298762,4.1391921,0,14,14,1,0,6.125,2.52,1.8,6.4028502,2.6528511,1.9064966,2.1232259,1,2,1,0,2.461,-2.09728,4.347187,1,1,6,1,1,0,0,0,0,0.14287348,-0.14287348,0.49313703,0.70260972,66.274071,6.6995511,0,0,0,0,0,46.990013,0,17.742489,0,0,0,0,1,0.47007716,0,0,0.52992284,0,137.70613,64.732506,0,0,72.973625,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,137.70613,0,0,0,137.70613,0,3,0,1,0,0,1,1.8734,32.897186,0,1.6596429,0,0,0,0,70.572739,0,59.538757,4.3571401,0,0,1.6596429,0,2.7567475,103.46992,0,56.782009,26.02,0.8112781,4,1.892153,5.6637831,137.70613,156.53468,0,0,0,17.742489,119.96364,0,17.742489,219.02499,61,7,36 Ic1cc(O)ccc1,3-iodophenol,Chemidplus3DMolFile,4.1199999,626-02-8,20.045965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,0,0,5,1,0,1,0,0,2.3050578,-2.1496718,-0.65630335,0.69266725,2.1124458,-1.9674796,-0.49907792,0.93762571,2.3346298,-1.819092,-0.45400521,1.1662899,2.5061634,9.056035,0,0,6,13,0,8,1,0,0,7,0,5.9831276,6.2920775,3.309401,3.9831276,3.7876937,3.3127053,1.8213673,2.6329932,0,0,1.3980656,4,0,-0.76395756,-0.39264661,0.075174466,1.8546116,-0.76171261,-0.24937992,0.19489267,2.0745471,-0.42922312,-0.19913405,0.40056601,2.2502115,1.0955949,2.6278937,0.88785428,2.4526896,2.4572589,-2.5506866,0,3.4746492,3.979943,-0.037970725,8.403739,14,1.1752025,0.023077773,6.125,2.52,1.8,6.853478,2.869576,2.0811036,2.458322,1,1,1,0,2.825,-2.0144501,4.219408,0,1,6,1,1,0,0,0,0,0.23239636,-0.23239636,0.56503356,0.817312,66.274071,0,8.458519,0,0,0,0,46.990013,0,0,13.566921,0,0,0,1,0.44760993,0,0,0.5523901,0,135.28952,60.556934,0,0,74.73259,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,135.28952,0,0,0,135.28952,0,3,0,1,0,0,1,1.9967999,25.385227,0,1.6596429,0,0,0,0,70.572739,0,62.025436,4.0823798,0,25.385227,1.6596429,5.2434282,0,70.572739,0,56.782009,20.23,0.8112781,4,1.892153,5.6637831,135.28952,153.76173,0,0,0,0,121.7226,0,13.566921,220.009,61,7,36 OCCCC(C)C,1-Pentanol 4-methyl- (9CI),DougDB3DMolFile,2.3629999,626-89-1,20.697102,1,1,0,0,1,0,0,0,21,1,2,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,2.6782577,-2.6769054,-0.18933307,0.25019875,2.6176941,-2.5761189,-0.092623688,0.27619451,2.7345839,-2.4304073,-0.093213946,0.32508028,2.8641744,15.304898,3,0.5,0,20,0,6,5,3,0.5,20,0,5.6986704,5.145884,4.6986704,4.6986704,3.2700555,2.8791766,2.5629489,2.5629489,0,0,0.6976012,5,0,-0.80241609,-0.22028627,-0.046048023,2.2385406,-0.87377292,-0.12079159,-0.024764292,2.3401048,-0.5337472,-0.11396363,0.024132829,2.4478967,1.3325472,2.3189244,1.2214952,1.9396831,1.9396831,-1.1339182,0,0,3.0762413,0,14,14,1,0,7,4.1666665,6,7,4.1666665,6,4.1666665,1,1,1,0,1.793,-1.46264,3.1557918,0,1,0,1,0,3,0,0,0,0.22042599,-0.22042599,0.82614315,1,92.642426,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,1.4148999,25.385227,0,0,20.926258,4.4107962,0,0,0,37.736813,66.652031,3.1157801,0,25.385227,4.4107962,0,0,37.736813,20.926258,66.652031,20.23,0.80309099,3.5849626,2.2125823,5.195847,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,102.17699,52,4,24 OC(CCCC)C,hexan-2-ol,DougDB3DMolFile,2.0699999,626-93-7,20.697102,1,1,0,0,1,0,0,0,21,1,2,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,2.6782577,-2.6518626,-0.14872155,0.22077851,2.6045096,-2.5791209,-0.10079689,0.24262211,2.7185388,-2.410151,-0.064712279,0.2953333,2.8445833,15.304898,3,0.5,0,20,0,6,5,3,0.5,20,0,5.6986704,5.145884,4.6986704,4.6986704,3.2700555,2.9509041,2.6927054,2.6927054,1,1,0.6976012,5,0,-0.8042872,-0.20408551,-0.053408537,2.2141521,-0.87462693,-0.12689441,-0.027419601,2.3131514,-0.53091109,-0.10790663,0.017030016,2.4210227,1.3469586,2.3093567,1.2445824,1.6840672,1.6840672,-1.0442072,0,0,3.0762413,0,14,14,1,0,7,4.1666665,6,7,4.1666665,6,4.1666665,1,1,1,0,1.897,-1.27463,3.1515174,0,1,0,1,0,3,0,0,0,0.22314917,-0.22314917,0.68159413,1,106.24239,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,1,1.5574,25.385227,0,6.4686494,0,0,0,0,0,56.605217,66.652031,3.12058,0,25.385227,0,6.4686494,0,56.605217,0,66.652031,20.23,0.80309099,3.5849626,2.2125823,5.195847,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,102.17699,52,4,24 ClCCCC(=O)O,Butyric acid 4-chloro- (8CI),NIST2DMolFile,2.323,627-00-9,15.491551,1,1,0,0,2,0,0,0,14,2,4,7,4,23.651484,1.6893917,0,0,4,1,0,7,0,0,2,0,0,2.7140133,-2.4666979,-0.36701372,0.31267163,2.5040414,-2.4403236,-0.27713346,0.45027566,2.5557344,-2.2418618,-0.16737528,0.52781385,2.7332294,9.0304489,3,0.5,0,13,1,6,4,3,0.5,12,0,5.6986704,4.6106758,2.6213202,2.6986706,3.2700555,2.5830681,1.3535534,1.4082483,0,0,1.0028036,5,0,-0.74187136,-0.37849009,0.019801605,1.930849,-0.87263769,-0.24520941,0.16555369,1.986655,-0.5113529,-0.17434227,0.22098562,2.150676,2.6157048,5.199873,2.3825836,0.59048831,0.6571849,-0.7499758,0,0.95451325,2.7105253,-0.99140388,4.9380512,14,1.0506889,2.8356254,7,4.1666665,6,7.5325375,4.5456271,6.6450281,4.8914437,2,1,1,0,0.87900001,-0.43535,2.8486242,1,1,0,1,0,3,0,0,0,0.52461112,-0.52461112,0.57472664,0.4986487,15.808495,33.928196,0,0,0,0,14.708499,0,0,43.148869,0,0,13.566921,0,0.76662934,0.46810275,0.11197434,0.23337068,0.53189725,0.12139634,92.885559,56.71579,13.566921,28.275419,64.44519,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.16098,0,0,0,121.16098,0,3,1,0,0,0,0,1.09,0,7.7454643,23.862217,44.568665,0,0,0,0,37.736813,39.148643,2.75898,23.862217,0,25.385227,0,0,37.736813,26.928902,39.148643,37.299999,0.80309099,3.5849626,2.2125823,5.195847,121.16098,115.17211,0,0,0,0,79.318634,14.708499,27.133842,122.55099,52,4,24 O=[N+]([O-])CCCC,Butane 1-nitro-,DSSTox2DMolFile,2.3099999,627-05-4,15.745137,1,1,0,0,0,0,0,0,16,0,0,7,5,25.470675,1.5919172,0,0,4,0,0,9,0,1,2,0,0,2.7140133,-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,-0.0020997084,9.6769285,14,1.015311,0.0012604042,7,4.1666665,6,5.9265862,3.4141748,4.7386937,2.8906288,3,0,1,0,1.584,-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 BrCCCO,1-Propanol 3-bromo-,DSSTox2DMolFile,2.0669999,627-18-9,13.799551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,1,3,0,0,7,0,0,1,0,0,2.1906097,-2.4773302,-0.26836717,0.29056421,2.462085,-2.4906964,-0.17116724,0.56869107,2.4906838,-2.2360566,-0.12559085,0.68562609,2.7165947,8.9424486,2,0.5,0,11,0,4,4,2,0.5,11,0,4.1213202,4.532495,2.1213202,2.1213202,2.4142137,2.704958,1,1,0,0,1.2859794,4,0,-0.80036235,-0.27765635,-0.0057284571,1.817427,-0.87373817,-0.15388711,0.084979706,1.8883536,-0.51887602,-0.12578189,0.26955345,2.0700366,1.663738,2.6571059,1.536996,1.1495738,1.1495746,-0.82894099,0,0,2.3130772,-2.7716794e-006,12.557256,14,1.0000383,1.6523798e-006,5,4,4,8.2511139,7.585433,9.2303944,12.517653,1,1,1,0,0.79799998,-0.68330002,2.5424261,1,1,0,1,0,2,0,0,0,0.3010903,-0.3010903,0.60782927,0.73199141,15.808495,15.852162,0,22.058474,0,0,0,0,43.624847,0,0,13.566921,0,0,0.87767732,0.5156551,0.1223227,0.1223227,0.48434493,0,97.343979,57.191769,13.566921,13.566921,53.719131,0,0.5,1,0,0,0,0,1,0,0,0,1,0,110.9109,0,0,0,110.9109,0,2,1,0,0,0,1,0.76370001,25.385227,0,0,39.664192,0,0,0,0,18.868406,45.954094,2.54968,0,25.385227,0,0,0,18.868406,39.664192,45.954094,20.23,0.90438145,3,1.8464394,4.1464396,110.9109,102.59573,0,0,0,0,97.343979,0,13.566921,138.992,20,2,14 OCCC=C,3-Buten-1-ol,NIST2DMolFile,1.3049999,627-27-0,13.176344,1,1,0,0,1,0,0,0,13,1,2,5,4,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.2448452,-2.4155173,-0.63772124,0.68891466,2.380043,-2.4090879,-0.55328232,0.58191174,2.4298847,-2.1713092,-0.50881356,0.80741096,2.6212037,8.745656,2,0.5,0,12,1,4,3,2,0.5,11,0,4.1213202,3.1458843,2.6986706,3.1213202,2.4142137,1.6327244,1.3164966,1.7071068,0,0,0.71809322,4,0,-0.79981905,-0.38319558,0.10491955,1.8052933,-0.87360698,-0.2662468,-0.00028130133,1.8800291,-0.51443565,-0.21175127,0.2168453,2.0375934,1.3262863,2.5078926,1.3887067,0.6701923,0.6701923,-0.37753275,0,0.69314706,2.0907087,0,14,14,1,0,5,4,4,4.1438265,3.1198249,2.830806,2.5856025,1,1,1,0,0.34599999,-0.079599999,2.2218838,0,1,0,1,0,2,0,0,0,0.24830352,-0.24830352,0.75210774,0.88621151,0,15.808495,0,22.058474,0,0,0,45.216946,0,0,0,13.566921,0,0,0.85962957,0.60820854,0.14037044,0.14037044,0.39179143,0,83.083916,58.783867,13.566921,13.566921,37.86697,0,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.55479997,25.385227,0,0,20.926258,0,0,0,17.643185,18.868406,32.100792,2.18998,0,25.385227,0,0,0,36.511589,20.926258,32.100792,20.23,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,72.106995,20,2,14 ClCCCO,1-Propanol 3-chloro-,DSSTox2DMolFile,1.601,627-30-5,12.929551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,0,3,1,0,7,0,0,1,0,0,2.1906097,-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,-0.0056133708,1.8201575,-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,-2.8981369e-006,12.53788,14,1.0000398,1.7277695e-006,5,4,4,6.7703705,5.9130168,6.7187557,8.0066633,1,1,1,0,0.59200001,-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 N(CCC)C,N-Methyl-N-propylamine,NIST2DMolFile,2.191,627-35-0,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.1906097,-2.5790217,0.023016758,0.042379331,2.4837065,-2.6753571,0.123,0.123,2.5359049,-2.3101592,0.1057,0.1057,2.7454152,12.685277,2,0.5,0,15,0,4,4,2,0.5,15,0,4.1213202,3.9142137,3.4142137,3.4142137,2.4142137,2.0606601,1.2071068,1.2071068,0,0,0.6565755,4,0,-0.85461241,-0.13698325,-0.11762067,1.9729164,-1.1524853,-0.037,-0.037,2.0024796,-0.52260858,-0.054299999,-0.054299999,2.196162,2.1248505,1.0631361,0.75297809,-2.5232861,0.68600643,-0.53628618,0,0,2.3193038,0.99946719,14,3.7268198,1.0045592,4.4934778,5,4,4,5,4,4,4,1,1,1,0,0.85399997,0.11354,2.3966885,0,1,0,1,0,2,0,0,0,0.21653211,-0.21653211,0.4962402,1,45.216946,20.299505,33.89946,0,0,0,0,0,0,0,0,5.6825762,0,0,0.94593096,0.054069057,0.054069057,0.054069057,0.94593096,0,99.415909,5.6825762,5.6825762,5.6825762,99.415909,0,0.5,1,0,0,0,0,1,0,0,0,1,0,105.09849,0,0,0,105.09849,0,2,0,0,0,0,1,0.61580002,18.01075,0,0,18.439579,0,32.897186,0,0,18.868406,33.326015,2.4217701,0,0,18.01075,0,0,18.868406,18.439579,66.223206,12.03,0.90438145,3,1.8464394,4.1464396,105.09849,94.507027,0,0,0,0,99.415909,0,5.6825762,73.139,20,2,14 O=C(N)CCCCC,Hexanamide,DSSTox2DMolFile,2.092,628-02-4,21.130308,1,0,0,1,1,0,0,0,21,1,2,8,5,28.623175,1.3630083,0,0,6,0,0,13,0,1,1,0,0,2.7370529,-2.6210678,-0.17726684,0.26091802,2.5809875,-2.5734024,-0.10455628,0.27382329,2.7235577,-2.376931,-0.054296125,0.28420776,2.8259525,14.509691,4,0.5714286,0,20,1,7,5,4,0.5714286,19,0,6.4057775,5.3140259,4.3284273,4.4057775,3.7700555,3.0534594,2.5606601,2.615355,0,0,0.75001532,6,0,-0.82323307,-0.23656784,0.021779234,2.1874986,-1.3703752,-0.12674661,0.025722308,2.2858906,-0.53059787,-0.12227554,0.037394755,2.403193,1.9928501,6.0151453,1.4768898,1.2024876,1.2024876,-0.9654581,0,1.0134257,3.3744149,0,14,14,1,0,8,5.1428571,7.1999998,6.5527749,4.0753732,5.5412593,3.3381252,2,2,1,0,0.98799998,-1.62389,3.4290459,0,1,0,1,0,4,0,0,0,0.37576172,-0.37576172,0.7286554,0.71484798,76.833931,15.808495,0,0,0,12.949531,0,0,0,17.742489,0,0,13.566921,0,0.80630982,0.22870049,0.099099964,0.19369018,0.77129948,0.094590224,110.38492,31.30941,13.566921,26.516451,105.59196,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,136.90137,0,0,0,136.90137,0,3,0,0,0,0,0.125,1.052,32.897186,5.2587838,23.862217,0,0,0,0,0,75.473625,33.326015,3.3336401,23.862217,0,0,0,32.897186,75.473625,5.2587838,33.326015,43.09,0.75787848,3.8073549,2.4620872,5.5870352,136.90137,136.09322,13.566921,0,0,17.742489,92.642426,12.949531,31.30941,115.17599,79,5,28 O=C(OC/C=C/C)C,Acetic acid trans-2-butenyl ester,NIST2DMolFile,2.1300001,628-08-0,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.7573383,-2.3282883,-0.34973514,0.25389493,2.323137,-2.3467011,-0.22495516,0.31466979,2.3591719,-2.0711524,-0.11869018,0.33221456,2.5722148,13.80607,2,0.2857143,0,17,2,7,2,3,0.42857143,15,0,6.4057775,5.1783037,4.3618073,4.6986704,3.7700555,2.5158553,1.8189319,2.284457,0,0,0.76013976,6,0,-0.76655722,-0.36220053,-0.041062709,1.919506,-0.84490246,-0.24820937,0.020208504,1.9694364,-0.47931847,-0.15155543,0.02679399,2.1578376,2.37955,3.7598155,3.7598155,1.3129889,1.3129889,-1.1419852,0,1.6480778,3.1379657,0,14,14,1,0,8,5.1428571,7.1999998,6.2972159,3.8894446,5.2558231,3.061584,2,0,1,0,0.95499998,-0.83270001,3.2691004,0,1,1,1,0,2,0,0,0,0.58852822,-0.58852822,0.46336424,0.50372279,45.216946,0,29.408449,22.058474,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.78516895,0.22250876,0.11216936,0.21483105,0.77749127,0.1026617,112.49236,31.879171,16.070677,30.779177,111.39236,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0,1.1256,0,7.7454643,34.862103,20.926258,0,0,0,35.286369,0,66.652031,3.1447001,34.862103,0,0,0,0,35.286369,28.671722,66.652031,26.299999,0.75787848,3.8073549,2.4620872,5.5870352,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,114.144,79,5,28 ClCCCC#N,Butanenitrile 4-chloro-,NIST2DMolFile,2.0699999,628-20-6,14.320758,1,1,0,0,1,0,0,0,12,0,1,6,4,19.509775,1.6258146,0,0,4,1,0,6,0,1,0,0,0,2.3766429,-2.4447565,-0.22396195,0.16475503,2.4652815,-2.3821454,-0.056621831,0.48332474,2.5477867,-2.2203567,-0.0080160685,0.50645781,2.6964202,7.6392422,2,0.40000001,0,11,0,5,4,3,0.60000002,10,1,4.8284273,4.2024274,2.6213202,2.8284271,2.9142137,2.3789439,1.3535534,1.5,0,0,0.87948775,5,0,-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 S=C=NCCC,Propane 1-isothiocyanato-,NIST2DMolFile,4.6929998,628-30-8,15.707551,1,1,0,0,2,0,0,0,13,0,2,6,3,20.454231,1.5734024,0,0,4,0,0,7,0,1,0,0,1,2.4209838,-2.4746764,-0.028249074,0.051532093,2.4442277,-2.4035053,0.123,0.31742057,2.5355928,-2.2410665,0.1057,0.42555925,2.6782184,10.112449,2,0.40000001,0,12,2,5,3,2,0.40000001,10,0,4.8284273,4.5861721,2.9142137,3.1213202,2.9142137,2.3593137,1.2071068,1.2071068,0,0,0.81867772,5,0,-0.77653188,-0.22277619,-0.10846791,1.8345623,-0.78055912,-0.037,0.059748746,1.933138,-0.52091455,-0.054299999,0.23908858,2.073802,3.2190251,1.209098,1.209098,1.2795842,1.2795868,-1.4768685,0,1.3846908,2.8167901,6.3440557e-006,14,12.19763,1.0000823,3.7821142e-006,6,5,5.3333335,5.8650212,4.8612957,5.1575036,4.7519341,1,0,1,0,2.4879999,-1.27359,3.0571299,0,1,1,1,0,2,0,0,0,0.32440338,-0.32440338,0.49562514,0.74311215,45.216946,0,20.299505,31.384512,0,0,0,0,22.275568,0,0,5.6825762,0,0,0.9544881,0.22391754,0.045511909,0.045511909,0.77608246,0,119.17653,27.958143,5.6825762,5.6825762,96.900963,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,124.85911,0,0,0,124.85911,0,3,1,0,0,0,1,1.4992,0,13.945737,0,18.439579,0,16.78553,0,0,18.868406,78.518044,3.0185001,0,16.78553,0,0,0,18.868406,32.385315,78.518044,44.450001,0.85240519,3.321928,2.1492555,4.7043028,124.85911,114.96221,37.067089,0,0,0,65.516449,22.275568,37.067089,101.173,35,3,18 O=C(OCCCCC)C,Acetic acid pentyl ester,DSSTox2DMolFile,3.1630001,628-63-7,23.259102,1,0,0,1,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,2.7601418,-2.618762,-0.14580594,0.048726816,2.5731535,-2.5226846,-0.018811064,0.123,2.7009084,-2.3776238,0.066781051,0.1057,2.8135917,18.178898,4,0.5,0,22,1,8,5,5,0.625,21,0,7.112884,6.1449237,5.3284273,5.4057775,4.2700558,3.4040303,2.7071068,2.784457,0,0,0.74680591,7,0,-0.79355985,-0.29333755,-0.11127318,2.1913838,-0.84521943,-0.18848114,-0.037,2.2808983,-0.53044856,-0.10530742,-0.054299999,2.4004068,2.3940504,3.6843834,3.6843834,1.76796,1.76796,-1.4153756,0,0.95508116,3.6691327,0,14,14,1,0,9,6.125,8,8.0597343,5.4008284,6.9492502,4.8365822,2,0,1,0,2.0239999,-1.56549,3.7687078,0,1,0,1,0,4,0,0,0,0.56557661,-0.56557661,0.48161569,0.53281689,76.833931,0,29.408449,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.66666669,1.7397,0,7.7454643,34.862103,20.926258,0,0,0,0,56.605217,66.652031,3.6157999,34.862103,0,0,0,0,56.605217,28.671722,66.652031,26.299999,0.71696228,4,2.6734166,5.9311342,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,130.187,114,6,32 N#CCCCCC,Hexanenitrile,NIST2DMolFile,2.6240001,628-73-9,18.994722,1,0,0,1,1,0,0,0,18,0,1,7,5,21.495127,1.1941737,0,0,6,0,0,11,0,1,0,0,0,2.4688981,-2.6096539,-0.16248004,0.16391183,2.5629215,-2.448323,-0.05645312,0.2463333,2.7220356,-2.3683412,-0.0080110515,0.29640421,2.8045313,12.685277,3,0.5,0,17,0,6,5,4,0.66666669,16,1,5.5355339,4.7756405,4.3284273,4.5355339,3.4142137,2.7842669,2.5606601,2.7071068,0,0,0.66716689,6,0,-0.79495859,-0.2339028,-0.04800513,2.1061735,-0.61930519,-0.12478358,0.03811796,2.245394,-0.53053659,-0.095596872,0.049255762,2.3167534,1.8658763,2.2902477,2.2902477,1.9867916,1.9867916,-1.4922193,0,1.0982976,3.0358834,0,14,14,1,0,7,6,6,5.518528,4.5110321,4.2746878,3.5563226,1,0,1,0,1.705,-1.7227,3.189579,0,1,0,1,0,4,0,0,0,0.19586289,-0.19586289,0.53816843,1,76.833931,20.299505,15.808495,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.13576591,0,0,0.86423409,0,130.68442,17.742489,0,0,112.94193,0,0.5,1,0,0,0,0,1,0,0,0,1,0,130.68442,0,0,0,130.68442,0,3,0,0,0,0,0,2.0902841,0,0,0,47.661102,0,0,0,0,75.473625,33.326015,2.9755001,0,31.059357,0,16.601746,0,75.473625,0,33.326015,23.790001,0.80309099,3.5849626,2.398303,5.1689868,130.68442,129.0127,17.742489,0,0,0,92.642426,20.299505,17.742489,97.160995,56,4,22 OC(CCCCCCC)C,2-Nonanol,NIST2DMolFile,3.618,628-99-9,29.977859,1,0,0,1,1,0,0,0,30,1,2,10,9,32.238831,1.0746278,0,0,9,0,0,20,0,0,1,0,0,2.7731888,-2.7048261,-0.14871421,0.22074665,2.6463358,-2.5946782,-0.10036571,0.24262203,2.7942414,-2.4567127,-0.064703472,0.29531869,2.8939018,21.86414,6,0.66666669,0,29,0,9,8,6,0.66666669,29,0,7.8199911,7.2672048,6.8199911,6.8199911,4.7700558,4.4509044,4.1927052,4.1927052,1,1,0.68252403,8,0,-0.80568337,-0.20398533,-0.05345571,2.4214857,-0.87463373,-0.12037432,-0.027419856,2.545954,-0.53309083,-0.10751829,0.017029176,2.6322174,1.3467917,2.5109289,1.4457827,3.2130117,3.2130117,-2.4181702,0,0,4.4393983,0,14,14,1,0,10,7.1111112,9.1428576,10,7.1111112,9.1428576,7.1111112,1,1,1,0,3.223,-2.8202901,4.5377007,0,1,0,1,0,6,0,0,0,0.22314917,-0.22314917,0.68159413,1,153.66786,0,0,8.458519,0,0,0,45.216946,0,0,0,13.566921,0,0,0.92278063,0.077219337,0.077219337,0.077219337,0.92278063,0,162.12639,13.566921,13.566921,13.566921,162.12639,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,4,0,0,0,0,1,2.7277,25.385227,0,6.4686494,0,0,0,0,0,113.21043,66.652031,4.5056801,0,25.385227,0,6.4686494,0,113.21043,0,66.652031,20.23,0.68007702,4.1699252,2.8566434,6.2384267,175.69331,181.82216,0,0,0,0,162.12639,0,13.566921,144.258,158,7,36 BrCCCCCCC,Heptane 1-bromo-,DSSTox2DMolFile,4.487,629-04-9,25.371895,0,0,1,2,0,0,0,0,23,0,0,8,8,25.787081,1.1211774,0,1,7,0,0,15,0,0,0,0,0,2.5300605,-2.6733644,-0.024560107,0.034566827,2.6085384,-2.517333,0.123,0.41584253,2.7719653,-2.4201655,0.1057,0.4355725,2.8672152,17.688105,5,0.71428573,0,22,0,7,7,5,0.71428573,22,0,6.2426405,7.2066016,5.2426405,5.2426405,3.9142137,4.5958371,3.2071068,3.2071068,0,0,0.96672601,7,0,-0.80113709,-0.1841023,-0.12543318,2.2649992,-0.75506753,-0.037,0.14671107,2.42028,-0.53155154,-0.054299999,0.14898981,2.4963105,0.35083857,1.0142466,1.0142466,3.8469508,3.8469508,-2.8247323,0,0,3.9505227,0,14,14,1,0,8,7,7.1999998,10.843335,9.9318075,10.624969,13.461739,0,0,1,0,3.773,-3.2739301,4.2129011,1,1,0,1,0,5,0,0,0,0.080782481,-0.080782481,0.83701205,1,108.45092,15.852162,0,0,0,0,0,29.408449,43.624847,0,0,0,0,0,1,0.25978315,0,0,0.74021685,0,167.92793,43.624847,0,0,124.30309,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,167.92793,0,0,0,167.92793,0,4,1,0,0,0,1,3.3517001,0,0,0,18.737934,0,0,0,0,94.342026,79.280106,4.2553,0,0,0,0,0,94.342026,18.737934,79.280106,0,0.75787848,3.8073549,2.6100054,5.5676222,167.92793,169.62509,0,0,0,0,167.92793,0,0,179.101,84,5,26 N#CCCCCCC,Heptane-1-nitrile,DSSTox2DMolFile,2.763,629-08-3,22.088308,1,0,0,1,1,0,0,0,21,0,1,8,6,24.481464,1.165784,0,0,7,0,0,13,0,1,0,0,0,2.5433593,-2.6462927,-0.16247663,0.1639118,2.5923774,-2.4806309,-0.056450218,0.24633327,2.7560248,-2.4011278,-0.0080110403,0.29639965,2.8378844,14.871691,4,0.5714286,0,20,0,7,6,5,0.71428573,19,1,6.2426405,5.4827476,5.0355339,5.2426405,3.9142137,3.2842669,3.0606601,3.2071068,0,0,0.66479522,7,0,-0.79893637,-0.23233585,-0.048012439,2.2059884,-0.61954302,-0.12259404,0.038115498,2.3493016,-0.53141642,-0.09557455,0.047705229,2.4179468,1.8658111,2.3553987,2.3553987,2.4969964,2.4969964,-2.014292,0,1.0982976,3.4902692,0,14,14,1,0,8,7,7.1999998,6.524045,5.518528,5.5090485,4.5003905,1,0,1,0,2.1470001,-2.23792,3.6524,0,1,0,1,0,5,0,0,0,0.19586289,-0.19586289,0.53816843,1,92.642426,20.299505,15.808495,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.121115,0,0,0.87888503,0,146.49292,17.742489,0,0,128.75043,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,146.49292,0,0,0,146.49292,0,4,0,0,0,0,0,2.4803841,0,0,0,47.661102,0,0,0,0,94.342026,33.326015,3.4372001,0,31.059357,0,16.601746,0,94.342026,0,33.326015,23.790001,0.75787848,3.8073549,2.6100054,5.5676222,146.49292,147.54016,17.742489,0,0,0,108.45092,20.299505,17.742489,111.188,84,5,26 S=C=NCCCCC,Pentyl isothiocyanate,NIST2DMolFile,4.7059999,629-12-9,21.894724,1,0,0,1,2,0,0,0,19,0,2,8,5,27.1471,1.4287947,0,0,6,0,0,11,0,1,0,0,1,2.5585463,-2.6125844,-0.028243493,0.051540896,2.5623031,-2.4902351,0.123,0.3174189,2.7004437,-2.3688719,0.1057,0.42554277,2.8064544,14.485277,4,0.5714286,0,18,2,7,5,4,0.5714286,16,0,6.2426405,6.0003858,4.3284273,4.5355339,3.9142137,3.3593137,2.2071068,2.2071068,0,0,0.77714252,7,0,-0.79402947,-0.22275761,-0.1084591,2.1157455,-0.7807461,-0.037,0.059743673,2.2398543,-0.52988434,-0.054299999,0.23505995,2.3427837,3.2168756,1.3196644,1.3196644,2.3060832,2.3060858,-2.142998,0,1.3846908,3.7255614,6.2240501e-006,14,12.205924,1.0000808,3.7105708e-006,8,7,7.1999998,7.8692884,6.8675094,7.0474854,6.7553015,1,0,1,0,3.372,-2.3040299,3.9940066,0,1,1,1,0,4,0,0,0,0.32440338,-0.32440338,0.49562514,0.74311215,76.833931,0,20.299505,31.384512,0,0,0,0,22.275568,0,0,5.6825762,0,0,0.96368408,0.17867358,0.036315937,0.036315937,0.82132643,0,150.79352,27.958143,5.6825762,5.6825762,128.51794,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.47609,0,0,0,156.47609,0,4,1,0,0,0,1,2.2794001,0,13.945737,0,18.439579,0,16.78553,0,0,56.605217,78.518044,3.9419,0,16.78553,0,0,0,56.605217,32.385315,78.518044,44.450001,0.75787848,3.8073549,2.6100054,5.5676222,156.47609,152.01715,37.067089,0,0,0,97.133438,22.275568,37.067089,129.22701,84,5,26 O=COCCCCCC,Formic acid hexyl ester,NIST2DMolFile,2.618,629-33-4,23.259102,1,0,0,1,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,2.6016462,-2.6509466,-0.16548978,0.047296088,2.597496,-2.5314779,-0.054289136,0.123,2.7409837,-2.406276,0.051925987,0.10644837,2.8418772,18.178898,5,0.625,0,22,1,8,6,6,0.75,21,0,6.9497476,5.9293809,5.112884,5.2426405,4.4142137,3.4671865,2.7071068,2.7071068,0,0,0.74680591,8,0,-0.79812783,-0.29598913,-0.11270391,2.2346404,-0.84444338,-0.22248408,-0.037,2.3471706,-0.53124732,-0.1163764,-0.054299999,2.4449039,2.2985382,3.401443,3.401443,2.1325953,2.1325953,-1.5249627,0,0.95524734,3.6691551,0,14,14,1,0,9,8,8,8.0597343,7.054143,6.9492502,6.3171687,2,0,1,0,2.4430001,-1.96963,3.8034506,0,1,0,1,0,5,0,0,0,0.54726851,-0.54726851,0.65724671,0.53730565,92.642426,0,0,22.058474,0,0,28.308455,0,0,0,0,0,16.070677,0,0.72102636,0.10102259,0.10102259,0.27897361,0.8989774,0.17795102,114.7009,16.070677,16.070677,44.379131,143.00935,28.308455,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.77777779,1.7397,0,0,57.065178,20.926258,0,0,0,0,75.473625,33.326015,3.6157999,34.862103,0,0,0,0,75.473625,20.926258,55.529087,26.299999,0.71696228,4,2.7942088,5.9168892,159.08003,155.4286,13.566921,0,0,0,114.7009,30.81221,13.566921,130.187,120,6,30 N#CCCCCCCC#N,Octanedinitrile,DSSTox2DMolFile,2.23,629-40-3,24.281515,1,0,0,1,2,0,0,0,22,0,2,10,6,29.087946,1.3221793,0,0,8,0,0,12,0,2,0,0,0,2.659822,-2.6381655,-0.53291333,0.40816525,2.6026728,-2.4832184,-0.41489434,0.49297652,2.7560277,-2.3997109,-0.23541974,0.67715383,2.8418946,14.438484,5,0.55555558,0,21,0,9,7,7,0.77777779,19,2,7.6568542,6.1370678,5.2426405,5.6568542,4.9142137,3.6543205,3.2071068,3.5,0,0,0.70544118,9,0,-0.79079479,-0.41475326,0.091693036,2.235698,-0.6201703,-0.28861955,0.18767002,2.3668411,-0.53052187,-0.17606276,0.24617413,2.4462485,3.7306139,4.3228054,4.3228054,1.6245545,1.6245545,-1.7213198,0,2.1965952,4.084394,0,14,14,1,0,10,9,9.1428576,7.2143216,6.2261758,6.1092257,4.4917636,2,0,1,0,1.21,-1.5431,4.2770014,0,1,0,1,0,7,0,0,0,0.39172578,-0.39172578,0.26908422,0.5,63.233978,40.59901,31.616989,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.20759346,0,0,0.79240656,0,170.93495,35.484978,0,0,135.44998,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,170.93495,0,0,0,170.93495,0,5,0,0,0,0,0,2.3741679,0,0,0,95.322205,0,0,0,0,113.21043,0,3.8928001,0,62.118713,0,33.203491,0,113.21043,0,0,47.580002,0.68007702,4.1699252,2.9572949,6.2278051,170.93495,175.92111,35.484978,0,0,0,94.850967,40.59901,35.484978,136.198,165,7,34 N#CC(C)(C)C,Propanenitrile 2 2-dimethyl-,NIST3DMolFile,1.675,630-18-2,15.901137,1,1,0,0,1,0,0,0,15,0,1,6,4,18.464394,1.2309595,0,0,5,0,0,9,0,1,0,0,0,3.2387245,-2.5633564,-0.017095206,0.024457231,2.5652628,-2.4751561,0.093228981,0.123,2.6558328,-2.3405185,0.1057,0.12824123,2.7908034,10.498863,0,0,0,14,0,5,2,1,0.2,13,1,5.2071066,4.4472136,4,4.2071066,2.5606601,1.9736068,1.75,1.8535534,0,0,0.67033398,3,0,-0.75909227,-0.17729679,-0.13554277,2.0376072,-0.68980062,-0.084790245,-0.037,2.1325092,-0.52422059,-0.054299999,-0.050356168,2.2446232,1.8909281,2.3437784,2.3437784,0.92937863,0.92937863,-0.97188991,0,1.0982959,2.5814974,0,14,14,1,0,6,1.6326531,5.3333335,4.5110321,1.1429511,3.469312,0.85931498,1,0,1,0,1.105,-0.58058,2.6416328,0,1,0,1,0,1,0,0,0,0.1959265,-0.1959265,0.40545487,1,88.225349,20.299505,0,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.14051527,0,0,0.85948473,0,126.26734,17.742489,0,0,108.52486,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,126.26734,0,0,0,126.26734,0,2,0,0,0,0,0,1.556084,0,0,0,47.661102,0,0,0,0,0,99.978043,2.5067999,0,31.059357,0,16.601746,0,0,0,99.978043,23.790001,0.85240519,3.321928,1.5058231,4.7979026,126.26734,110.48521,17.742489,0,0,0,88.225349,20.299505,17.742489,83.133995,28,3,24 BrC(Br)(C(=O)OCC)C(=O)OCC,diethyl 2 2-dibromopropanedioate,Chemidplus3DMolFile,5.1370001,631-22-1,28.295931,0,0,1,2,2,0,0,0,23,0,2,13,6,41.171158,1.7900504,0,2,7,0,0,10,0,0,4,0,0,4.1944013,-2.3981495,-0.22816007,0.056304362,2.4848921,-2.4885554,-0.08881548,0.60395932,2.4074047,-2.1693633,0.048036933,0.63036668,2.7437329,19.260071,4,0.33333334,0,22,2,12,2,6,0.5,20,0,10.483128,10.475129,4.9142137,5.0689139,5.9627609,5.2720213,1.9142135,1.9915638,0,0,1.2988166,8,0,-0.76515138,-0.38189748,-0.10369564,2.093395,-0.91717511,-0.26891872,0.10364489,2.0835917,-0.51516789,-0.13125904,0.27644426,2.365386,4.747499,4.2114768,4.2114768,3.1755488,3.1755488,-3.2181735,0,1.9110771,5.1878443,0,14,14,1,0,13,5.671875,3.7037036,16.278616,7.2393994,4.8033967,9.0651846,4,0,1,0,2.6273601,-3.3043201,5.4637246,1,1,0,1,0,4,0,0,0,1.22393,-1.22393,0.24542412,0.24491192,58.816898,0,0,44.116947,0,0,29.416998,0,87.249695,0,0,0,32.141354,0,0.7554704,0.47425976,0.12767582,0.24452962,0.52574027,0.1168538,190.18355,119.39105,32.141354,61.558353,132.35085,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,251.7419,0,0,0,251.7419,0,4,1,0,0,0,0.61538464,1.5987,0,15.490929,69.724205,41.852516,0,0,0,0,0,158.56021,5.3850999,69.724205,0,0,0,0,0,57.343445,158.56021,52.599998,0.5894835,4.5849624,2.6673241,7.0994678,251.7419,237.04733,27.133842,0,0,0,190.18355,34.424511,27.133842,317.961,256,18,56 Clc1c(Cl)c(N)ccc1Cl,Benzenamine 2 3 4-trichloro- (9CI),DSSTox2DMolFile,4.3499999,634-67-3,20.867172,0,0,1,1,0,0,6,0,14,1,1,10,9,25.038307,1.7884505,0,0,6,3,0,4,0,1,0,0,0,2.5725961,-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,-0.10756571,0.4787789,2.2683203,1.9090403,2.6872346,0.27784154,3.1995897,3.1995897,-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 Clc1cc(C=O)c(O)cc1,Benzaldehyde 5-chloro-2-hydroxy-,DSSTox2DMolFile,4.0089998,635-93-8,19.437965,1,1,0,0,2,0,6,0,15,1,3,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,0,2,0,0,2.4306309,-2.1573844,-0.66021103,0.67052799,2.1771874,-2.0335684,-0.43119517,0.86382264,2.3588438,-1.8411965,-0.38750103,0.9392857,2.4953134,6.8440351,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,5.7987566,3.809401,4.5604777,4.736382,3.0529647,2.0267091,2.8745749,0,0,0.9309895,5,0,-0.75889623,-0.41864884,0.090100974,1.962059,-0.77437091,-0.24046488,0.25867361,2.1397872,-0.42754108,-0.17472358,0.34791186,2.2694857,2.7008271,4.2585483,2.2902217,2.0669274,2.0454204,-2.1469729,0,4.381465,3.8544986,-0.16240354,7.7124395,14,1.5585639,0.10565921,8.1000004,3.4082839,1.9911112,6.5776882,2.6963224,1.5416498,1.7735568,2,1,1,0,2.152,-1.76333,3.9396825,0,1,6,1,1,1,0,0,0,0.5551616,-0.5551616,0.42553419,0.50989294,47.425484,6.7282863,8.458519,0,22.058474,0,0,0,29.581947,0,13.566921,0,13.566921,0,0.7480284,0.40113991,0.095956229,0.2519716,0.59886009,0.15601537,105.76115,56.71579,13.566921,35.625397,84.670761,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.38655,0,0,0,141.38655,0,3,1,1,0,0,0.80000001,1.8581001,25.385227,0,20.14522,0,27.047791,0,3.5006065,52.929554,0,44.392071,3.85043,23.862217,25.385227,0,11.929609,0,52.929554,0,59.293865,37.299999,0.72192812,4.321928,2.1862772,6.3334241,141.38655,162.76015,13.566921,0,0,0,92.194237,22.058474,27.133842,156.56799,115,12,46 S=C(Nc1ccccc1)C,Ethanethioamide N-phenyl-,NIST2DMolFile,2.99,637-53-6,24.081137,1,1,0,0,1,0,6,0,19,1,2,10,7,28.181297,1.4832262,0,0,8,0,0,9,0,1,0,0,1,2.1712205,-2.3395295,-0.52768618,0.59305674,2.2187285,-2.3336627,-0.4192903,0.80591482,2.3528721,-1.9699627,-0.38899589,0.85431087,2.6020968,11.638863,1,0.1,6,19,1,10,1,2,0.2,12,0,7.3973413,6.6114964,4.8867512,5.6902347,4.7876935,3.523056,2.4106836,3.3938468,0,0,0.78508276,6,0,-0.8277899,-0.38592854,0.080883034,2.0236132,-0.98870414,-0.26386139,0.16445385,2.1902947,-0.46607861,-0.17818549,0.19305076,2.3703322,1.6155593,3.6643152,1.7224972,2.4441519,2.4441519,-2.5467255,0,4.2583237,4.5106854,0,14,14,1,0,8.1000004,4,3.1111112,6.3400216,3.0353713,2.3013034,1.924432,1,1,1,0,1.467,-2.8292899,4.6472096,0,1,6,1,1,1,0,0,0,0.21954115,-0.21954115,0.4856537,0.84134239,108.45092,6.6995511,31.384512,0,0,0,0,8.6756124,0,0,5.6825762,0,0,0,1,0.089240514,0,0,0.91075951,0,160.89317,14.358189,0,0,146.53499,0,0.5,1,0,0,0,0,1,0,0,0,1,0,160.89317,0,0,0,160.89317,0,3,0,1,0,0,0.80000001,2.4458001,0,18.7241,0,0,0,0,0,88.215919,0,81.274788,4.8337698,0,0,0,0,20.767498,88.215919,0.71334887,78.518044,44.119999,0.72192812,4.321928,2.4245358,6.2958374,160.89317,181.07773,31.384512,0,0,5.6825762,115.15047,8.6756124,37.067089,151.233,126,9,44 BrCCCc1ccccc1,3-bromopropylbenzene,NIST2DMolFile,3.6900001,637-59-2,26.224724,0,0,1,1,0,0,6,0,21,0,0,10,10,25.655594,1.2216949,0,1,9,0,0,11,0,0,0,0,0,2.0467131,-2.5108752,-0.5606035,0.61901176,2.4754367,-2.4414911,-0.45679682,0.72034419,2.5651858,-2.2476974,-0.42652142,0.75985146,2.7539849,13.315277,3,0.30000001,6,21,0,10,4,3,0.30000001,15,0,7.2342043,7.4720325,5.5080719,6.2342043,4.9318519,4.652967,3.2642369,4.2247448,0,0,0.94623333,7,0,-0.77347851,-0.35526529,0.065557674,2.1786659,-0.75848144,-0.23566638,0.19217829,2.3209281,-0.51363105,-0.19209078,0.22295383,2.46842,0.34828696,2.0511549,2.0511549,3.3487909,3.3487909,-3.0260396,0,3.0649538,4.5915051,0,14,14,1,0,8.1000004,4.7603307,3.1111112,8.098465,4.7593193,3.1103923,3.8543181,0,0,1,0,3.368,-2.71521,4.8700252,1,1,6,1,1,3,0,0,0,0.11212849,-0.11212849,0.60610139,0.72034627,31.616989,15.852162,0,0,0,0,0,81.251015,43.624847,0,0,0,0,0,1,0.72456902,0,0,0.27543095,0,172.34502,124.87586,0,0,47.469151,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,172.34502,0,0,0,172.34502,0,4,1,1,0,0,1,3.01407,0,0,0,18.737934,3.185575,18.868406,0,88.215919,18.868406,45.954094,4.8557,0,0,0,3.185575,0,125.95274,18.737934,45.954094,0,0.72192812,4.321928,2.5657051,6.2731547,172.34502,198.68567,0,0,0,0,172.34502,0,0,199.091,133,9,42 O=C1CCC(=O)CC1,1 4-Cyclohexanedione,NIST2DMolFile,1.332,637-88-7,17.498344,1,1,0,0,2,0,0,0,16,0,2,8,4,22.490225,1.4056391,0,0,6,0,0,8,0,0,2,0,0,2.2283242,-2.5642464,-0.56760412,0.39022863,2.6378741,-2.5631719,-0.49414784,0.37408793,2.6580706,-2.33321,-0.33246502,0.59843487,2.8787906,10.661656,0,0,0,16,2,8,0,0,0,14,0,5.9831276,4.6449237,3.8284271,3.9831276,3.7876937,2.8224618,2.4142137,2.6329932,0,0,0.83034712,5,0,-0.71389329,-0.45731503,-0.00092405616,2.1875906,-0.82576823,-0.3403376,-0.024020638,2.2069979,-0.50759655,-0.22361791,0.20949803,2.4132607,3.2464185,4.2481985,4.2481985,0.16006197,0.16006197,-0.75227511,0,1.3796548,2.9320943,0,14,14,1,0,6.125,2.52,1.8,4.7360001,1.86624,1.28304,1.1048141,2,0,1,0,-0.60000002,0.070239998,3.0273879,0,1,6,1,1,2,0,0,0,0.59207022,-0.59207022,0.25592449,0.5,0,63.233978,0,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.74708599,0.25291398,0.25291398,0.25291398,0.74708599,0,80.151016,27.133842,27.133842,27.133842,80.151016,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,1,1,0,0,1,0.69859999,0,11.375222,47.724434,0,0,0,0,0,75.473625,0,2.8482001,47.724434,0,0,0,0,75.473625,11.375222,0,34.139999,0.8112781,4,1.9905418,5.649457,107.28486,125.3259,27.133842,0,0,0,63.233978,16.917038,27.133842,112.128,62,7,36 O=C(OCC)/C=C(\C)/C,2-Butenoic acid 3-methyl- ethyl ester,DougDB3DMolFile,2.52,638-10-8,21.925516,1,1,0,0,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.2060273,-2.3891878,-0.081174351,0.037063424,2.3725393,-2.3906767,0.05220817,0.12793598,2.4624507,-2.1509516,0.086268343,0.1435132,2.6203597,15.992484,2,0.25,0,20,2,8,2,3,0.375,18,0,7.276021,6.1009536,5.2844572,5.5689139,4.1639023,2.9813805,2.284457,2.678304,0,0,0.74680591,6,0,-0.76859158,-0.27750018,-0.12293658,2.0309262,-0.8441928,-0.14803165,-0.037,2.0978141,-0.51378614,-0.079924271,-0.039034057,2.2709522,2.4363408,3.6352339,3.6352339,1.9630537,1.9630537,-1.6143141,0,1.8565032,3.6203365,0,14,14,1,0,9,4.8395061,5.8775511,7.2997561,3.809427,4.4933958,3.0897653,2,0,1,0,1.214,-1.48295,3.7086391,0,1,1,1,0,2,0,0,0,0.59554809,-0.59554809,0.49580288,0.50047553,88.225349,15.808495,0,22.058474,0,14.708499,0,2.2085397,0,0,0,0,16.070677,0,0.80651766,0.11490579,0.10102259,0.19348234,0.88509423,0.092459746,128.30086,18.279217,16.070677,30.779177,140.80081,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.66666669,1.5157,0,7.7454643,34.862103,20.926258,0,3.185575,0,17.643185,0,99.978043,3.6064,34.862103,0,0,3.185575,0,17.643185,28.671722,99.978043,26.299999,0.71696228,4,2.4313922,5.9750462,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,128.17099,102,7,34 ClC(=O)CCCC,Pentanoyl chloride,DSSTox2DMolFile,2.655,638-29-9,17.783136,1,1,0,0,1,0,0,0,16,0,1,7,5,23.861034,1.4913146,0,0,5,1,0,9,0,0,1,0,0,2.7140133,-2.5644386,-0.19625571,0.035403818,2.5389287,-2.4284675,0.093246117,0.123,2.6769865,-2.3257456,0.1057,0.20774931,2.7808232,11.216863,3,0.5,0,15,1,6,5,3,0.5,14,0,5.6986704,5.1634622,3.6213202,3.6986706,3.2700555,2.8317311,2.0606601,2.115355,0,0,0.88064939,5,0,-0.78852224,-0.29241422,-0.12459618,2.0336289,-0.7838729,-0.044367544,-0.037,2.1554894,-0.52807689,-0.054299999,0.15664825,2.2557373,1.9440197,1.807265,1.807265,2.3006327,2.3006327,-1.8182681,0,0.98821586,2.9893389,0,14,14,1,0,7,4.1666665,6,7.5325375,4.5456271,6.6450281,4.8914437,1,0,1,0,2.1800001,-1.9827,3.170228,1,1,0,1,0,3,0,0,0,0.32161805,-0.32161805,0.71687484,0.86698049,61.02544,15.808495,0,0,10.769726,0,0,29.581947,0,0,0,0,13.566921,0,0.81387246,0.3300041,0.10376029,0.18612754,0.6699959,0.082367249,106.41588,43.148869,13.566921,24.336647,87.603661,10.769726,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.75253,0,0,0,130.75253,0,3,1,0,0,0,0.14285715,1.942,0,6.0026426,23.862217,0,0,0,0,0,56.605217,72.474655,3.0385001,23.862217,0,0,0,0,56.605217,6.0026426,72.474655,17.07,0.80309099,3.5849626,2.2125823,5.195847,130.75253,126.61906,13.566921,0,0,0,106.41588,10.769726,13.566921,120.57899,52,4,24 O=COCCCCC,Formic acid pentyl ester,NIST2DMolFile,2.217,638-49-3,20.165516,1,0,0,1,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.5399699,-2.6171405,-0.16548978,0.047296055,2.5699346,-2.5152214,-0.054289136,0.123,2.7002347,-2.376004,0.051925987,0.10644837,2.8104589,15.992484,4,0.5714286,0,19,1,7,5,5,0.71428573,18,0,6.2426405,5.2222738,4.4057775,4.5355339,3.9142137,2.9671865,2.2071068,2.2071068,0,0,0.76013976,7,0,-0.79353881,-0.29620779,-0.11270395,2.1410995,-0.84444124,-0.22277652,-0.037,2.2410121,-0.53029984,-0.11638653,-0.054299999,2.3498125,2.2986381,3.3362358,3.3362358,1.6223933,1.6223933,-1.1939665,0,0.95524788,3.2147694,0,14,14,1,0,8,7,7.1999998,7.054143,6.0467501,6.10812,5.33183,2,0,1,0,2.0009999,-1.45441,3.337636,0,1,0,1,0,4,0,0,0,0.54726851,-0.54726851,0.65724671,0.53730565,76.833931,0,0,22.058474,0,0,28.308455,0,0,0,0,0,16.070677,0,0.69024462,0.11216936,0.11216936,0.30975538,0.88783062,0.19758603,98.89241,16.070677,16.070677,44.379131,127.20086,28.308455,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,4,0,0,0,0,0.75,1.3496,0,0,57.065178,20.926258,0,0,0,0,56.605217,33.326015,3.1540999,34.862103,0,0,0,0,56.605217,20.926258,55.529087,26.299999,0.75787848,3.8073549,2.6100054,5.5676222,143.27155,136.90114,13.566921,0,0,0,98.89241,30.81221,13.566921,116.16,84,5,26 Nc1c(C(C)C)cccc1,Benzenamine 2-(1-methylethyl)-,DougDB3DMolFile,3.1199999,643-28-7,25.608309,1,1,0,0,0,0,6,0,23,1,1,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.4412818,-2.5408561,-0.44235078,0.50969559,2.4877696,-2.4194036,-0.32449564,0.62852055,2.6491404,-2.2771726,-0.30158868,0.65379167,2.7611842,13.551691,1,0.1,6,23,0,10,2,1,0.1,17,0,7.5604777,6.4641018,5.8867512,6.5604777,4.7152143,3.559401,3.270726,4.1378636,0,0,0.69142407,5,0,-0.81184846,-0.32517564,0.028658023,2.2709999,-1.3344537,-0.19814909,0.12830068,2.4301395,-0.51825541,-0.16119698,0.13800175,2.5539515,0.99620157,3.5932715,0.98214412,2.4593658,2.4593658,-2.1346207,0,3.3093667,4.3562603,0,14,14,1,0,8.1000004,3.4082839,1.9911112,5.8646264,2.367486,1.336445,1.388442,1,2,1,0,2.375,-2.29667,4.376317,1,1,6,1,1,1,0,0,0,0.11366984,-0.11366984,0.58096975,0.88613397,92.642426,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.34171373,0,0,0.65828627,0,150.91,51.56802,0,0,99.34198,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,3,0,1,0,0,1,2.3922,32.897186,0,0,0,3.185575,0,4.4107962,70.572739,0,69.408775,4.4943399,0,0,0,7.5963712,2.7567475,103.46992,0,66.652031,26.02,0.72192812,4.321928,2.1508632,6.3392239,150.91,176.60074,0,0,0,17.742489,133.16751,0,17.742489,135.20999,114,12,46 Cc1ccc(-c2ccccc2)cc1,1 1'-Biphenyl 4-methyl-,DougDB3DMolFile,4.6599998,644-08-6,30.881516,0,0,1,1,0,0,12,0,25,0,0,13,13,24.971138,0.99884552,0,0,13,0,0,12,0,0,0,0,0,1.8146442,-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=[N+]([O-])c1cc(C(=O)N)ccc1,Benzamide m-nitro- (8CI),DSSTox2DMolFile,2.8099999,645-09-0,20.926758,1,1,0,0,1,0,6,0,18,1,2,12,7,33.142502,1.8412502,0,0,7,0,0,6,0,2,3,0,0,2.4419808,-2.173847,-0.62150639,0.67570043,2.25317,-2.4579301,-0.55475259,0.71831417,2.3223822,-1.8940754,-0.46047983,0.82815611,2.5200059,8.1132421,2,0.16666667,6,18,2,12,0,2,0.16666667,10,0,9.1378279,6.0587096,3.809401,4.5604777,5.6090608,3.1529217,2.0713673,2.9663265,0,0,0.92280799,6,0,-0.81673664,-0.45229775,0.10782415,2.0880406,-1.3703321,-0.30003044,0.17246847,2.1528516,-0.49124217,-0.21768905,0.22797954,2.3436308,4.8324347,7.4588933,2.7959349,1.0204688,1.0204688,-1.8200525,0,5.452817,4.2678523,0,14,14,1,0,10.083333,4.296875,2.7777777,6.4012899,2.5998101,1.6175778,1.3868449,5,2,1,0,0.82099998,-2.4272299,4.1086617,1,1,6,1,1,2,0,0,0,0.88268733,-0.88268733,0.33642107,0.29867142,31.616989,37.853561,0,0,0,19.649082,0,0,0,17.742489,0,0,47.497971,0,0.56499732,0.42265108,0.30770886,0.43500265,0.57734895,0.1272938,87.213043,65.240456,47.497971,67.147049,89.119637,19.649082,0.5,1,0,0,0,0,1,0,0,0,1,0,154.36009,0,0,0,154.36009,0,3,1,1,0,0,0.83333331,0.69370002,32.897186,12.344399,0,50.935009,27.047791,0,0,70.572739,0,2.7567475,4.1614299,30.947832,0,50.935009,3.185575,35.653934,70.572739,5.2587838,0,88.910004,0.65002245,4.5849624,2.4735358,6.8644905,154.36009,173.4792,13.566921,0,0,17.742489,76.170105,46.880581,31.30941,166.136,197,15,56 Oc1ccc(CCC)cc1,Phenol 4-propyl-,DSSTox2DMolFile,3.6400001,645-56-7,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.1695135,-2.5224824,-0.64309484,0.70285225,2.4641807,-2.3989284,-0.53807992,0.80591482,2.5952713,-2.2684145,-0.49986199,0.85431087,2.7259395,13.118484,2,0.2,6,22,0,10,3,2,0.2,16,0,7.3973413,6.1708283,5.7236147,6.3973413,4.8256984,3.6056342,3.3820274,4.2483482,0,0,0.71391344,7,0,-0.78673571,-0.38187,0.082487531,2.1988816,-0.76176226,-0.26386139,0.16445385,2.3541219,-0.52432412,-0.21605732,0.19305076,2.46874,0.86870533,3.3762009,1.581948,2.8762896,2.8760998,-2.4314957,0,3.2519853,4.196722,-0.0026708066,9.572196,14,1.0186648,0.0015943708,8.1000004,4,2.6508875,6.2298064,2.9756629,1.9185718,1.8537804,1,1,1,0,2.813,-2.5272901,4.2830839,0,1,6,1,1,2,0,0,0,0.21630979,-0.21630979,0.60500622,0.87816024,92.642426,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.31915528,0,0,0.68084472,0,148.49339,47.392448,0,0,101.10094,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,4,0,1,0,0,1,2.3446701,25.385227,0,0,0,3.185575,18.868406,0,70.572739,18.868406,38.569443,4.2101798,0,25.385227,0,8.4290028,0,108.30955,0,33.326015,20.23,0.72192812,4.321928,2.4925668,6.2827125,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,127,10,44 N#CCCc1ccccc1,3-Phenylpropiononitrile,NIST2DMolFile,2.8399999,645-59-0,22.941137,1,1,0,0,1,0,6,0,19,0,1,10,8,23.651972,1.2448406,0,0,9,0,0,9,0,1,0,0,0,2.0515065,-2.3982317,-0.53904545,0.5804345,2.4011335,-2.3229415,-0.42497393,0.67799109,2.4802938,-2.1521211,-0.39009956,0.71672869,2.6526568,10.498863,2,0.2,6,19,0,10,3,3,0.30000001,12,1,7.2342043,5.7481785,5.3009648,6.2342043,4.9318519,3.3413973,3.1177905,4.2247448,0,0,0.69142407,7,0,-0.76147836,-0.39002058,0.079275079,2.1100786,-0.69403011,-0.26386139,0.16445385,2.2396083,-0.50375855,-0.1812792,0.19305076,2.3884401,1.8572766,3.2225351,3.2225351,2.0470631,2.0470631,-2.2463484,0,4.1632519,4.1312513,0,14,14,1,0,8.1000004,4.7603307,3.1111112,5.2359242,2.9058647,1.8107946,1.5214887,1,0,1,0,1.742,-1.6792001,4.2986355,0,1,6,1,1,3,0,0,0,0.22608981,-0.22608981,0.48683944,0.86625808,15.808495,20.299505,15.808495,0,0,0,0,81.251015,0,0,17.742489,0,0,0,1,0.65597707,0,0,0.3440229,0,150.91,98.9935,0,0,51.916496,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,4,0,1,0,0,1,2.1427541,0,0,0,47.661102,3.185575,18.868406,0,88.215919,18.868406,0,4.0376,0,31.059357,0,19.787321,0,125.95274,0,0,23.790001,0.72192812,4.321928,2.5657051,6.2731547,150.91,176.60074,17.742489,0,0,0,112.868,20.299505,17.742489,131.17799,133,9,42 Fc1c(F)c(F)c(C=O)c(F)c1F,Benzaldehyde pentafluoro- (8CI)(9CI),DSSTox2DMolFile,3.8199999,653-37-2,16.573793,1,1,0,0,1,0,6,0,14,0,1,13,11,22.041843,1.5744175,0,0,7,0,5,1,0,0,1,0,0,2.828357,-2.0378406,-0.73114729,0.55728757,2.2619665,-2.0997801,-0.34920028,0.94296145,2.2156329,-1.8387514,-0.46125141,0.80696529,2.4579251,8.0662069,1,0.07692308,6,14,1,13,1,1,0.07692308,7,0,10.171208,5.875421,3.5773504,4.1712084,6.0021062,2.9692886,1.7886752,2.4082482,0,0,1.1663953,6,0,-0.62323403,-0.46917826,-0.069077738,2.0084116,-0.77497172,-0.16482753,0.40495321,2.0150707,-0.40784675,-0.20321235,0.18245019,2.207056,2.8848684,1.2575145,1.2575145,3.5135462,3.5135462,-3.2662992,0,4.6714835,3.509541,0,14,14,1,0,11.076923,4.0221605,1.7751479,7.7672844,2.7273374,1.1695677,1.6295389,1,0,1,0,2.586,-2.86589,3.3350835,0,1,6,1,1,1,0,0,0,1.2839668,-1.2839668,0.18599123,0.22040024,0,0,2.2085397,45.104225,22.058474,0,0,0,0,0,35.725906,23.817272,13.566921,0,0.58280385,0.51312053,0.26237956,0.41719615,0.48687947,0.15481658,83.038673,73.1101,37.384193,59.442665,69.371239,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,142.48134,0,0,0,142.48134,0,4,1,1,0,0,0.84615386,2.1946001,0,0,65.750313,0,27.047791,0,0,0,0,74.800568,3.1619501,23.862217,74.800568,45.605091,3.185575,0,0,0,20.14522,17.07,0.6193822,4.7004399,2.2806838,7.1425867,142.48134,167.23833,13.566921,0,0,0,106.85594,22.058474,13.566921,196.07399,220,23,64 C(#Cc1ccccc1)C,prop-1-ynylbenzene,NIST3DMolFile,3.1900001,673-32-5,21.174343,1,1,0,0,0,0,6,0,17,0,0,9,9,16.957542,0.99750257,0,0,9,0,0,8,0,0,0,0,0,2.136615,-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 BrCC(=O)N,Acetamide 2-bromo-,NIST2DMolFile,4.5229998,683-57-8,11.139172,1,1,0,0,1,0,0,0,9,1,2,5,2,18.529325,2.0588138,0,1,2,0,0,4,0,1,1,0,0,2.6693285,-2.1857059,-0.22843203,0.2724857,2.2452955,-2.5351644,-0.1271541,0.46329415,2.1396608,-1.8940018,-0.05804171,0.62601084,2.5454805,5.9608278,1,0.25,0,8,1,4,2,1,0.25,7,0,4.2844572,4.1566663,1.2071068,1.2844571,2.2700555,2.2350829,0.35355338,0.40824831,0,0,1.4259958,3,0,-0.82077754,-0.30255455,0.031051146,1.5691621,-1.3703132,-0.21355444,0.1553396,1.5420916,-0.43207979,-0.12527949,0.30762687,1.8765476,2.2467251,5.8789883,1.1637704,0.29440039,0.29440039,-0.52340263,0,1.0135366,2.1568801,0,14,14,1,0,5,2.25,4,6.1625781,2.9498479,5.7459359,3.6357336,2,2,1,0,-0.17900001,-0.96262997,2.2832856,1,1,0,1,0,1,0,0,0,0.44389141,-0.44389141,0.64252698,0.60296506,0,0,0,15.852162,0,12.949531,0,0,43.624847,17.742489,0,0,13.566921,0,0.74438512,0.72235572,0.13078322,0.25561488,0.27764428,0.12483165,77.219498,74.934258,13.566921,26.516451,28.801693,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,103.73595,0,0,0,103.73595,0,2,1,0,0,0,0.2,-0.13339999,32.897186,5.2587838,23.862217,18.737934,0,0,0,0,0,45.954094,2.29884,23.862217,0,0,0,32.897186,0,23.996719,45.954094,43.09,0.90438145,3,1.5219281,4.1971598,103.73595,93.92173,13.566921,0,0,17.742489,59.477013,12.949531,31.30941,137.964,18,2,16 ClC(Cl)C(=O)N,Acetamide 2 2-dichloro-,DSSTox2DMolFile,2.023,683-72-7,11.782379,1,1,0,0,1,0,0,0,9,1,2,6,2,19.774437,2.1971598,0,0,2,2,0,3,0,1,1,0,0,3.077395,-2.1611736,-0.26458162,0.27402359,2.2811005,-2.5276551,-0.061161704,0.54994988,2.1811337,-1.8783185,-0.055247877,0.63474727,2.5465925,4.4176211,1,0.2,0,8,1,5,2,1,0.2,7,0,5.1547008,4.3307357,1.0773503,1.1547005,2.6427345,2.0907817,0.28867513,0.33333334,0,0,1.2518826,3,0,-0.81741357,-0.33659023,0.033143297,1.5906214,-1.3703134,-0.18127479,0.29077393,1.5825979,-0.42993209,-0.123769,0.35774112,1.872704,2.4607258,5.7912025,0.82558203,0.65818983,0.65818983,-0.90490812,0,1.0136933,2.3661597,0,14,14,1,0,6,2.2222223,3,7.6303482,2.9822795,4.2439699,3.7926388,2,2,1,0,0.16336,-1.28039,2.4711556,1,1,0,1,0,1,0,0,0,0.54379267,-0.54379267,0.55870616,0.48898041,0,0,0,0,6.8309531,0,12.949531,0,59.163895,17.742489,0,0,13.566921,0,0.69753963,0.82059133,0.12305174,0.3024604,0.17940865,0.17940865,76.90638,90.473305,13.566921,33.347404,19.780485,19.780485,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,110.25379,0,0,0,110.25379,0,2,1,0,0,0,0.5,0.27540001,32.897186,5.2587838,28.903076,0,0,0,0,0,0,78.297287,2.4688399,23.862217,0,0,5.0408592,32.897186,0,5.2587838,78.297287,43.09,0.85240519,3.321928,1.5655962,4.7883415,110.25379,99.796898,13.566921,0,0,17.742489,59.163895,19.780485,31.30941,127.958,29,4,22 BrC(C(=O)OCC)C(=O)OCC,diethyl 2-bromopropanedioate,Chemidplus3DMolFile,5.2150002,685-87-0,25.912724,1,0,0,1,2,0,0,0,23,0,2,12,6,38.336693,1.6668128,0,1,7,0,0,11,0,0,4,0,0,3.7571399,-2.402086,-0.2291047,0.056303903,2.4700325,-2.5028224,-0.089650616,0.29836878,2.390873,-2.1748354,0.047361225,0.32795423,2.7040508,19.063276,4,0.36363637,0,22,2,11,2,6,0.54545456,20,0,9.5604782,8.5885181,4.9915638,5.1462646,5.6294274,4.5193043,1.9915638,2.0808802,0,0,1.1114923,8,0,-0.76607919,-0.38237756,-0.1036961,2.0853674,-0.92367786,-0.26931062,0.022356352,2.0397525,-0.51516789,-0.13168152,0.0815714,2.3235364,4.6496639,5.248929,5.248929,1.5911058,1.9237392,-2.124198,0,1.910859,4.587822,-0.87839544,6.1407595,10.268406,1.4485924,1.2567735,12,6.5088758,4.5918369,12.579948,6.8545289,4.8529315,7.1858015,4,0,1,0,1.391,-2.15483,4.7674961,1,1,0,1,0,4,0,0,0,1.1864511,-1.1864511,0.24609931,0.25314739,58.816898,0,0,44.116947,2.2522078,29.416998,0,0,43.624847,0,0,0,27.133842,5.0075121,0.69667357,0.36015815,0.15278542,0.30332646,0.63984185,0.15054104,146.5587,75.766205,32.141354,63.810562,134.60306,31.669207,0.5,1,0,0,0,0,1,0,0,0,1,0,210.36926,0,0,0,210.36926,0,4,1,0,0,0,0.5,0.8761,0,15.490929,74.004532,41.852516,0,0,0,0,0,112.60612,4.5981002,69.724205,0,0,4.2803254,0,0,57.343445,112.60612,52.599998,0.61674827,4.4594316,2.7096725,6.8464885,210.36926,205.10893,27.133842,0,0,0,148.8109,34.424511,27.133842,239.065,219,14,48 O=C(N(CC)CC)C,Acetamide N N-diethyl-,DSSTox2DMolFile,1.4579999,685-91-6,21.130308,1,1,0,0,1,0,0,0,21,0,1,8,5,28.623175,1.3630083,0,0,6,0,0,13,0,1,1,0,0,3.3902082,-2.5989511,-0.052076757,0.048568327,2.514173,-2.6621373,0.040257506,0.123,2.4860778,-2.3189831,0.095370635,0.1057,2.7863162,17.149691,3,0.42857143,0,20,1,7,4,3,0.42857143,19,0,6.5689139,5.7696753,4.9142137,4.9915638,3.718744,2.9744,1.9142135,1.9915638,0,0,0.72293156,4,0,-0.85504842,-0.21161726,-0.11143167,2.164284,-0.96246207,-0.1349252,-0.037,2.1535652,-0.51690954,-0.072723262,-0.054299999,2.3967571,2.0244374,3.9503624,3.9503624,0.99227017,0.99227017,-1.0030873,0,1.013796,3.3744645,0,14,14,1,0,8,3.9375,2.8125,6.5527749,3.1202075,2.1645544,2.5557523,2,0,1,0,0.42199999,-0.31889999,3.4355159,0,1,0,1,0,2,0,0,0,0.59207779,-0.59207779,0.39538658,0.54010928,58.816898,29.408449,40.59901,0,12.949531,0,0,0,0,0,0,0,13.566921,0,0.82930148,0.087336488,0.087336488,0.17069855,0.91266352,0.083362065,128.82436,13.566921,13.566921,26.516451,141.7739,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,155.34082,0,0,0,155.34082,0,2,0,0,0,0,0.625,0.87470001,0,8.3830976,23.862217,36.879158,0,0,0,0,0,99.978043,3.3601999,23.862217,3.1243138,0,0,0,0,42.137939,99.978043,20.309999,0.75787848,3.8073549,1.9766004,5.6625204,155.34082,141.19179,13.566921,0,0,0,128.82436,12.949531,13.566921,115.17599,67,8,30 O=C(OCC(CCCC)CC)C(=C)C,2-ethylhexyl 2-methylprop-2-enoate,DSSTox2DMolFile,4.5700002,688-84-6,37.393448,0,0,1,2,1,0,0,0,36,0,1,14,11,42.990253,1.1941737,0,0,12,0,0,22,0,0,2,0,0,3.6155062,-2.7189493,-0.1139465,0.054901503,2.6729879,-2.6356201,0.01900183,0.123,2.7841039,-2.4746013,0.083990112,0.13668175,2.9171445,26.924555,7,0.53846157,0,35,2,13,6,8,0.61538464,33,0,10.974691,9.636488,8.8199911,9.2675848,6.6125908,5.4394355,4.7425117,5.1269922,1,1,0.71001273,9,0,-0.79766107,-0.29020619,-0.1050985,2.5142777,-0.84838665,-0.18365191,-0.037,2.6061072,-0.53308213,-0.079500325,-0.044536829,2.7306461,2.4552789,4.0943756,4.0943756,3.7120023,3.7120023,-2.956372,0,1.8564664,5.8922601,0,14,14,1,0,14,8.3199997,7.04,12.307032,7.2358561,6.072535,6.3608508,2,0,1,0,3.846,-3.30352,6.001102,0,1,0,1,0,7,0,0,0,0.55779529,-0.55779529,0.52300578,0.53475213,185.28485,0,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.87074226,0.067489117,0.067489117,0.12925774,0.93251091,0.061768621,207.34332,16.070677,16.070677,30.779177,222.05183,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,238.12251,0,0,0,238.12251,0,5,0,0,0,0,0.71428573,3.3220999,0,7.7454643,34.862103,20.926258,4.4107962,3.185575,0,0,75.473625,132.07884,5.9078999,34.862103,0,4.4107962,3.185575,0,75.473625,28.671722,132.07884,26.299999,0.56466961,4.7004399,3.0016763,7.2857013,238.12251,248.06598,13.566921,0,0,0,207.34332,17.212255,13.566921,198.306,361,15,56 O=C(O)CCCCCCCCCCC(=O)O,Dodecanedioic acid,DSSTox2DMolFile,2.914,693-23-2,38.997444,0,0,3,4,4,0,0,0,38,4,8,16,10,50.294201,1.3235316,0,0,12,0,0,22,0,0,4,0,0,2.9372764,-2.713922,-0.51585686,0.44740957,2.6589873,-2.5548561,-0.47654125,0.39322743,2.8200355,-2.4646461,-0.30388936,0.58139503,2.9080846,25.966555,11,0.73333335,0,37,2,15,11,11,0.73333335,35,0,12.225768,9.781992,8.0710678,8.2257681,7.6258979,6.0625687,5.2071066,5.3164964,0,0,0.80468231,13,0,-0.80180061,-0.43063238,0.087424509,2.5292099,-0.87267637,-0.30283228,0.037741207,2.6549118,-0.53236496,-0.2328734,0.20349708,2.7407856,4.542562,9.4600391,3.8452694,2.5467985,2.7059615,-2.2386079,0,1.9090087,6.2595091,-1.9805666,4.6906958,14,1.1008164,5.5251913,16,11.484375,15.076923,14.19264,10.10025,13.174816,8.9593258,4,2,1,0,3.0120001,-2.84092,6.3142052,0,1,0,1,0,11,1,0,0,0.82182544,-0.82182544,0.36682582,0.31831238,126.46796,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.76609617,0.2244603,0.11223015,0.23390383,0.7755397,0.12167367,185.21878,54.267685,27.133842,56.550838,187.50194,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,241.76962,0,0,0,241.76962,0,7,0,0,0,0,0,3.0566001,0,15.490929,47.724434,50.770454,0,0,0,0,188.68405,0,6.1441598,47.724434,0,50.770454,0,0,188.68405,15.490929,0,74.599998,0.521222,4.9068904,3.5710416,7.6080832,241.76962,258.64615,0,0,0,0,158.08495,29.416998,54.267685,230.304,654,13,62 O=C(CCCCCCCC)C,2-Decanone,DSSTox2DMolFile,3.582,693-54-9,31.73786,0,0,1,2,1,0,0,0,31,0,1,11,9,33.922241,1.0942659,0,0,10,0,0,20,0,0,1,0,0,2.8027201,-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 O(CCCCC)CCCCC,Pentane 1 1'-oxybis-,DSSTox2DMolFile,4.0900002,693-65-2,33.071445,0,0,1,2,1,0,0,0,33,0,1,11,10,35.138229,1.0647948,0,0,10,0,0,22,0,0,1,0,0,2.6909156,-2.6617317,-0.037455171,0.055963423,2.6029484,-2.5810094,0.090961143,0.123,2.7206655,-2.4150915,0.1057,0.10616669,2.8467321,25.966555,8,0.80000001,0,32,0,10,10,8,0.80000001,32,0,8.3639612,8.0651026,7.6568542,7.6568542,5.4142137,4.9915638,4.4142137,4.4142137,0,0,0.66742837,10,0,-0.81820226,-0.19849443,-0.10403658,2.385139,-0.82881236,-0.088747829,-0.037,2.4870653,-0.53337079,-0.069527559,-0.054299999,2.5947146,1.4346893,2.2157097,2.2157097,3.2829399,3.2829399,-2.2676227,0,0,4.893784,0,14,14,1,0,11,10,10,11,10,10,10,1,0,1,0,3.8859999,-2.85202,5.0578103,0,1,0,1,0,8,0,0,0,0.35377699,-0.35377699,0.4018262,1,153.66786,0,44.116947,0,0,0,0,0,0,0,0,0,0,2.503756,0.98749924,0.012500743,0.012500743,0.012500743,0.98749924,0,197.78482,2.503756,2.503756,2.503756,197.78482,0,0.5,1,0,0,0,0,1,0,0,0,1,0,200.28857,0,0,0,200.28857,0,5,0,0,0,0,0,3.3834,0,0,10.999887,41.852516,0,0,0,0,113.21043,66.652031,4.9868999,10.999887,0,0,0,0,113.21043,41.852516,66.652031,9.2299995,0.64681429,4.321928,3.1036434,6.5080428,200.28857,203.9305,2.503756,0,0,0,197.78482,0,2.503756,158.285,220,8,38 Oc1c(C)c(C)cc(C)c1,Phenol 2 3 5-trimethyl-,NIST2DMolFile,3.3599999,697-82-5,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.5427721,-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,-0.0026198581,9.5805826,14,1.018357,0.0015639166,8.1000004,2.9387755,1.75,6.2298064,2.1862013,1.2665572,1.3619611,1,1,1,0,2.562,-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 O=[N+]([O-])/C=C/c1occc1,Furan 2-(2-nitroethenyl)- (9CI),Chemidplus3DMolFile,5.04,699-18-3,17.399965,1,1,0,0,0,0,5,0,15,0,0,10,5,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.049825,-1.982102,-0.60369867,0.70583284,2.1729808,-1.9719263,-0.51412797,0.76975518,2.28035,-1.757673,-0.45608774,0.87956554,2.4296324,8.6380348,2,0.2,5,15,2,10,0,2,0.2,8,0,7.3973413,5.0587096,3.3867514,4.112884,4.7876935,2.6405239,1.5773503,2.3164966,0,0,0.90174061,6,0,-0.84064591,-0.410117,0.13130052,1.9132842,-0.82918787,-0.2579537,0.19361247,2.0217938,-0.5007323,-0.20320745,0.2685248,2.1639519,3.2521758,3.4749718,3.4749718,1.7661017,1.7661017,-1.9227813,0,4.4058623,3.5107913,0,14,14,1,0,8.1000004,4,3.1111112,5.5139828,2.5902436,1.9328213,1.4282558,4,0,1,0,0.91399997,-2.14329,3.4772818,1,1,6,1,1,2,0,0,0,0.96645457,-0.96645457,0.37161458,0.46582341,31.616989,4.0280342,15.808495,30.516994,0,0,20.299505,0,0,0,0,0,33.931049,2.503756,0.59097087,0.26267871,0.26267871,0.40902913,0.73732126,0.1463504,81.970512,36.434803,36.434803,56.73431,102.27002,20.299505,0.5,1,0,0,0,0,1,0,0,0,1,0,138.70482,0,0,0,138.70482,0,3,1,1,0,0,0.1,1.527,0,7.0856161,0,50.935009,5.4488211,9.5073462,0,72.407158,17.643185,0,3.47364,16.592962,0,50.935009,5.4488211,0,72.407158,17.643185,0,58.959999,0.72192812,4.321928,2.4938562,6.2734694,138.70482,148.67912,0,0,0,0,71.753021,66.951797,0,139.11,133,7,44 O=[N+]([O-])c1c(O)cc(C)cc1,Phenol 5-methyl-2-nitro-,DougDB3DMolFile,3.5899999,700-38-9,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4838595,-2.2619817,-0.43992397,0.54951251,2.285464,-2.121305,-0.3303819,0.56825513,2.4426832,-1.9951558,-0.2477915,0.70718253,2.5456624,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1090608,3.0503957,2.2380338,3.0436769,0,0,0.89277524,6,0,-0.75169903,-0.43194896,0.071257852,2.1081171,-0.80972594,-0.19975246,0.089065097,2.2548733,-0.49209264,-0.14996719,0.2322579,2.3550749,3.6048,4.4134622,2.1752207,2.0959632,1.9324889,-2.0786598,0,4.4474368,3.9707592,-0.74572587,6.5327229,14,1.7629389,0.81635368,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,4,1,1,0,1.8660001,-2.28708,3.8826573,1,1,6,1,1,1,0,0,0,0.71936554,-0.71936554,0.43489528,0.358987,61.02544,19.836529,0,8.458519,0,0,6.6995511,2.2085397,0,0,13.566921,0,33.931049,0,0.72118604,0.3410944,0.23284054,0.27881399,0.65890563,0.045973442,105.09595,49.706509,33.931049,40.6306,96.020035,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.3280098,6.6127062,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,150,14,52 O=[N+]([O-])c1c(O)cc(C=O)cc1,3-Hydroxy-4-nitrobenzaldehyde,NIST2DMolFile,3.27,704-13-2,19.961966,1,1,0,0,2,0,6,0,17,1,3,12,7,30.225744,1.7779849,0,0,7,0,0,5,0,1,4,0,0,2.4594719,-2.1393969,-0.6106829,0.68557853,2.2537782,-2.0647266,-0.50948262,0.71992254,2.3879216,-1.883459,-0.42292094,0.85912418,2.5035856,7.6800351,2,0.16666667,6,17,2,12,0,2,0.16666667,9,0,9.1378279,5.9285731,3.809401,4.5604777,5.6470656,3.0747733,2.0267091,2.8745749,0,0,0.94946724,7,0,-0.73709083,-0.44596696,0.12768114,2.0747979,-0.80980641,-0.25964895,0.13649264,2.1928272,-0.49074072,-0.20153393,0.28726396,2.3236096,5.1703401,5.479845,3.1623559,1.640355,1.4698143,-1.9972475,0,5.352663,4.102571,-0.89133114,6.0860658,14,1.4101882,1.3231578,10.083333,4.296875,2.4930749,6.7430162,2.7548637,1.5457405,1.5480075,5,1,1,0,1.495,-1.81927,3.9656386,1,1,6,1,1,2,0,0,0,0.98310626,-0.98310626,0.31824821,0.28800932,33.825527,19.836529,0,8.458519,22.058474,0,6.6995511,0,0,0,13.566921,0,47.497971,0,0.49812925,0.4018921,0.31260285,0.50187075,0.59810787,0.1892679,75.6875,61.064888,47.497971,76.255997,90.878601,28.758026,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,151.9435,0,0,0,151.9435,0,4,1,1,0,0,0,1.1129,25.385227,7.0856161,20.14522,50.935009,27.047791,0,0,52.929554,0,8.0001755,4.0148702,30.947832,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,20.14522,83.120003,0.65002245,4.5849624,2.5231271,6.8557639,151.9435,170.70625,13.566921,0,0,0,68.820129,55.989521,27.133842,167.12,197,16,56 OC(CCC)Cc1ccccc1,Benzeneethanol alpha-propyl-,NIST2DMolFile,3.1600001,705-73-7,30.830688,1,0,0,1,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,2.123873,-2.6302164,-0.5239194,0.60610807,2.5971489,-2.6070957,-0.53807992,0.67843097,2.6684568,-2.3892961,-0.40631363,0.7205562,2.8373778,17.491312,4,0.33333334,6,28,0,12,5,4,0.33333334,22,0,8.8115549,7.5326357,7.085422,7.8115549,5.8256984,4.5460391,4.2878404,5.2483482,1,1,0.70238084,8,0,-0.80057263,-0.34631383,0.079278775,2.3715737,-0.88530409,-0.26386139,0.13824144,2.4611938,-0.52990407,-0.21559654,0.15995006,2.6174388,1.3353379,3.4880438,2.3808346,2.7343173,2.7343173,-2.354403,0,3.0649536,5.0803804,0,14,14,1,0,10.083333,5.6122451,4,8.1382713,4.4325809,3.1056402,3.0061288,1,1,1,0,2.99,-2.26157,5.2087431,0,1,6,1,1,4,0,0,0,0.25146168,-0.25146168,0.62171155,0.885975,61.02544,15.808495,0,8.458519,0,0,0,81.251015,0,0,0,13.566921,0,0,0.92467439,0.52644348,0.075325586,0.075325586,0.47355655,0,166.54347,94.817932,13.566921,13.566921,85.29245,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.11038,0,0,0,180.11038,0,4,0,1,0,0,0,2.39007,25.385227,0,6.4686494,0,3.185575,18.868406,0,88.215919,37.736813,33.326015,5.1060801,0,25.385227,0,9.6542244,0,144.82114,0,33.326015,20.23,0.65002245,4.5849624,2.7591515,6.8243332,180.11038,210.88274,0,0,0,0,166.54347,0,13.566921,164.248,221,12,52 O=C1OC(CCCCC)CCC1,2H-Pyran-2-one tetrahydro-6-pentyl-,NIST2DMolFile,2.9230001,705-86-2,31.206274,1,0,0,1,1,0,0,0,30,0,1,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,2.061975,-2.7216275,-0.32895342,0.23955856,2.7052493,-2.6644008,-0.2411512,0.28246143,2.7907028,-2.4835107,-0.11669198,0.33024123,2.940938,22.551725,4,0.33333334,0,30,1,12,5,4,0.33333334,29,0,8.8115549,7.8435946,7.0270977,7.1044478,5.8256984,5.0211072,4.3771567,4.4318519,1,1,0.74923903,8,0,-0.79832631,-0.34990057,-0.052732833,2.5060992,-0.84069437,-0.25631705,0.0028665315,2.5917032,-0.53228706,-0.16337344,0.030674363,2.7166727,2.4088931,3.7906663,3.7906663,2.2749879,2.2749879,-2.0812821,0,0.9551003,4.862462,0,14,14,1,0,10.083333,5.6122451,4,9.3023129,5.1365461,3.6381466,3.981813,2,0,1,0,3.0810001,-2.5076499,4.9554081,0,1,6,1,1,5,0,0,0,0.5681327,-0.5681327,0.4783794,0.53489172,124.25941,15.808495,8.458519,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82834238,0.089627296,0.089627296,0.17165764,0.91037267,0.082030334,148.52643,16.070677,16.070677,30.779177,163.23492,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,1,1,0,0,0,2.6624,0,7.7454643,41.330753,0,0,0,0,0,132.07884,33.326015,4.7873001,34.862103,0,0,6.4686494,0,132.07884,7.7454643,33.326015,26.299999,0.65002245,4.5849624,2.8166265,6.8089681,179.3056,203.01665,13.566921,0,0,0,148.52643,17.212255,13.566921,170.252,227,12,52 O=C1OC(CCCCCC)CC1,2(3H)-Furanone 5-hexyldihydro-,DSSTox2DMolFile,3.493,706-14-9,31.206274,1,0,0,1,1,0,0,0,30,0,1,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,1.9352698,-2.6877389,-0.3362447,0.22560678,2.7072353,-2.5751696,-0.24685805,0.27602497,2.7958786,-2.4443994,-0.12304469,0.31361842,2.9408185,22.551725,5,0.41666666,0,30,1,12,6,5,0.41666666,29,0,8.8115549,7.8435946,7.0270977,7.1044478,5.8256984,5.0211072,4.3771567,4.4318519,1,1,0.74923903,9,0,-0.80063248,-0.34575289,-0.054387685,2.4857121,-0.85465586,-0.25325987,0.0063639055,2.5783842,-0.53241098,-0.16326837,0.02742107,2.69578,2.3870873,3.7023451,3.7023451,2.5598302,2.5598302,-2.3927619,0,0.95506179,4.8624573,0,14,14,1,0,10.083333,5.6122451,4,9.3023129,5.1365461,3.6381466,3.981813,2,0,1,0,3.0810001,-2.8211,4.9554081,0,1,5,1,1,5,0,0,0,0.56811726,-0.56811726,0.47853813,0.53488111,124.25941,15.808495,8.458519,0,0,14.708499,0,29.408449,0,0,0,0,13.566921,2.503756,0.82834238,0.089627296,0.089627296,0.17165764,0.91037267,0.082030334,148.52643,16.070677,16.070677,30.779177,163.23492,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,5,1,1,0,0,0,2.6624,0,7.7454643,41.330753,0,0,0,0,0,132.07884,33.326015,4.7873001,34.862103,0,0,6.4686494,0,132.07884,7.7454643,33.326015,26.299999,0.65002245,4.5849624,2.9373095,6.7856622,179.3056,203.01665,13.566921,0,0,0,148.52643,17.212255,13.566921,170.252,241,10,52 O=Cc1c(O)ccc2c1cccc2,1-Naphthalenecarboxaldehyde 2-hydroxy-,NIST2DMolFile,4.3200002,708-06-5,26.298344,1,1,0,0,2,0,10,0,21,1,3,13,10,28.184917,1.342139,0,0,11,0,0,8,0,0,2,0,0,2.0764315,-2.2192316,-0.64047176,0.68916082,2.2083666,-2.0539625,-0.53570414,0.75662321,2.4054744,-1.8749168,-0.46972203,0.86165535,2.5559275,9.7036562,1,0.071428575,11,22,1,14,0,1,0.071428575,10,0,9.2591486,6.896914,6.0414519,7.2591486,6.3256984,3.9860182,3.5267091,5.0412416,0,0,0.78163487,6,0,-0.76033312,-0.4399482,0.10245813,2.2273192,-0.77402562,-0.29176369,0.15436909,2.4119539,-0.42844948,-0.21181132,0.23675273,2.5565455,2.3813925,5.1315699,2.9477873,2.7734942,2.4753544,-2.702888,0,6.4190946,5.031518,-0.86797518,6.1821485,14,1.4795423,1.2080091,9.5510206,4.0221605,1.7751479,6.2909389,2.5455513,1.0855385,1.2318391,2,1,1,0,2.743,-2.90692,5.0740247,0,1,11,1,2,1,0,0,0,0.47292122,-0.47292122,0.49947688,0.59856349,99.268044,2.2085397,8.458519,0,22.058474,0,0,0,0,0,13.566921,0,13.566921,0,0.77612031,0.17051645,0.085258223,0.22387968,0.82948357,0.13862145,123.50203,27.133842,13.566921,35.625397,131.99358,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,159.12743,0,0,0,159.12743,0,3,1,2,0,0,0.84615386,2.3578999,25.385227,0,20.14522,0,27.047791,0,0,111.00504,0,5.2434282,5.1000299,23.862217,25.385227,0,8.4290028,5.1459289,105.85911,0,20.14522,37.299999,0.64772749,4.8073549,2.374434,7.1243439,159.12743,209.96889,13.566921,0,0,0,109.9351,22.058474,27.133842,172.183,224,20,66 Ic1c([N+](=O)[O-])cc([N+](=O)[O-])cc1,1-Iodo-2 4-dinitrobenzene,NIST2DMolFile,5.1199999,709-49-9,23.318378,1,1,0,0,0,0,6,0,16,0,0,13,9,33.735336,2.1084585,0,0,6,0,0,3,1,2,4,0,0,2.5624354,-2.0788782,-0.57773823,0.6447494,2.2844253,-2.0382512,-0.40407681,0.85054457,2.3743002,-1.8698803,-0.28939718,0.98938829,2.5406432,9.3816214,2,0.15384616,6,16,2,13,1,2,0.15384616,8,0,10.008072,8.2949343,3.2320509,3.8533711,6.0197444,4.1832757,1.7380339,2.4663265,0,0,1.4520903,6,0,-0.67810428,-0.41832727,0.06744615,2.0782716,-0.81283855,-0.21505699,0.26540709,2.1895189,-0.49542502,-0.13201934,0.42989343,2.3646383,5.9252715,2.6099236,2.6099236,3.1635332,3.1635332,-3.8906116,0,5.6859803,5.1413517,0,14,14,1,0,11.076923,4.4814816,2.7210884,10.029312,4.0214643,2.4233234,3.1025019,6,0,1,0,3.0009999,-3.9568601,5.0756874,1,1,6,1,1,2,0,0,0,1.0692741,-1.0692741,0.27991378,0.24156153,15.808495,26.904657,0,15.808495,0,13.399102,0,46.990013,0,0,0,0,67.862099,0,0.56491965,0.61492932,0.36334026,0.43508035,0.38507065,0.071740091,105.51166,114.85211,67.862099,81.2612,71.920746,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,186.77286,0,0,0,186.77286,0,3,1,1,0,0,0,2.1076,0,14.171232,1.6596429,101.87002,0,0,0,52.929554,0,62.295502,5.2467799,14.171232,0,103.52966,0,5.513495,52.929554,0,56.782009,91.639999,0.6193822,4.7004399,2.4961061,7.1105013,186.77286,200.38699,0,0,0,0,118.91076,67.862099,0,294.004,240,18,62 Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C,Phenol 2 4 6-tri-tert-butyl- (6CI 7CI 8CI),DSSTox2DMolFile,3.3599999,732-26-3,52.48579,0,0,1,1,1,0,6,0,49,1,2,19,18,52.855415,1.0786819,0,0,18,0,0,30,0,0,1,0,0,3.0994229,-2.6767673,0.023803918,0.023804927,2.6290889,-2.5775495,0.123,0.123,2.7397568,-2.4082139,0.1057,0.1057,2.9049101,32.796211,0,0,6,49,0,19,2,3,0.15789473,43,0,15.223615,14.101914,13.6547,14.223615,8.2430353,7.1283073,6.9047008,7.6656852,0,0,0.68177921,6,0,-0.79587138,-0.13619608,-0.13619508,2.8822265,-0.76346171,-0.037,-0.037,3.0122025,-0.52642059,-0.054299999,-0.054299999,3.1387203,0.87443238,4.1996684,2.3995123,6.8961444,6.8954496,-5.0813508,0,3.2520137,8.2861967,-0.002996102,9.5221405,14,1.0206099,0.0017888515,17.052631,5.0800781,3.9861591,14.96606,4.4242015,3.4506795,3.4848874,1,1,1,1,6.165,-6.4547701,8.1765814,0,1,6,1,1,3,1,0,0,0.22703092,-0.22703092,0.54095006,0.83962512,269.09314,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.14584801,0,0,0.85415196,0,324.94409,47.392448,0,0,277.55164,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,324.94409,0,0,0,324.94409,0,4,0,1,0,0,1,5.2846999,25.385227,0,0,0,9.5567245,0,0,35.286369,0,305.17755,8.42068,0,25.385227,0,14.800153,0,35.286369,0,299.93414,20.23,0.48546076,5.2479277,2.5659025,8.260375,324.94409,340.57504,0,0,0,0,311.37717,0,13.566921,262.43698,620,31,102 O=C(N)C(C)(C)C,2 2-dimethylpropanamide,Chemidplus3DMolFile,1.5190001,754-10-9,18.036722,1,1,0,0,1,0,0,0,18,1,2,7,4,25.395262,1.4108479,0,0,5,0,0,11,0,1,1,0,0,3.6027832,-2.6024311,-0.020539733,0.068823077,2.60992,-2.6526139,0.066522583,0.1534,2.6612623,-2.3680215,0.094311707,0.1057,2.8475869,12.323277,0,0,0,17,1,6,2,1,0.16666667,16,0,6.0773501,4.9855986,4,4.0773501,2.9433756,2.2427993,1.75,1.7886752,0,0,0.76604795,3,0,-0.82230681,-0.18450136,-0.091176927,2.1688774,-1.3706639,-0.099666074,-0.0066,2.2010214,-0.52253175,-0.07524012,-0.054299999,2.3854539,2.006686,6.1179972,1.5915976,0.13578963,0.13578963,-0.43210658,0,1.0134183,2.9200282,0,14,14,1,0,7,1.8518518,2.6666667,5.5470357,1.4009948,1.9141327,1.1101954,2,2,1,0,0.38800001,-0.48177001,2.8845596,0,1,0,1,0,1,0,0,0,0.37581581,-0.37581581,0.72604191,0.71481693,88.225349,0,0,0,0,12.949531,0,0,0,17.742489,0,0,13.566921,0,0.79985213,0.23632546,0.102404,0.2001479,0.76367456,0.097743899,105.96783,31.30941,13.566921,26.516451,101.17488,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,132.48428,0,0,0,132.48428,0,2,0,0,0,0,0.14285715,0.51779997,32.897186,5.2587838,23.862217,0,0,0,0,0,0,99.978043,2.8649399,23.862217,0,0,0,32.897186,0,5.2587838,99.978043,43.09,0.80309099,3.5849626,1.5566567,5.2844763,132.48428,117.56574,13.566921,0,0,17.742489,88.225349,12.949531,31.30941,101.14899,42,6,30 O=C(N(C)C)CC,N N-dimethylpropanamide,NIST2DMolFile,1.426,758-96-3,18.036722,1,1,0,0,1,0,0,0,18,0,1,7,4,25.395262,1.4108479,0,0,5,0,0,11,0,1,1,0,0,3.2048719,-2.5115237,-0.062237319,0.045230333,2.4618921,-2.5935099,0.032654557,0.123,2.4786947,-2.2352111,0.094380148,0.1057,2.7240596,14.963277,2,0.33333334,0,17,1,6,2,2,0.33333334,16,0,5.8618073,5.0625687,4.2071066,4.2844572,3.1807392,2.3828182,1.0606601,1.115355,0,0,0.73420703,4,0,-0.85816771,-0.22862549,-0.11476967,2.0361652,-0.96276617,-0.14600873,-0.037,2.021795,-0.51191658,-0.07552024,-0.054299999,2.2674046,2.0295959,4.011579,4.011579,0.69887501,0.69887501,-0.7435376,0,1.0137765,2.9200764,0,14,14,1,0,7,3.0612245,2.6666667,5.5470357,2.3159301,1.9141327,1.8352209,2,0,1,0,0.215,0.13375001,2.9651408,0,1,0,1,0,1,0,0,0,0.58812499,-0.58812499,0.39736745,0.53699744,29.408449,15.808495,67.79892,0,12.949531,0,0,0,0,0,0,0,13.566921,0,0.80996192,0.097231388,0.097231388,0.19003807,0.90276861,0.092806682,113.01587,13.566921,13.566921,26.516451,125.9654,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,139.53232,0,0,0,139.53232,0,2,0,0,0,0,0.42857143,0.48460001,0,8.3830976,23.862217,0,0,65.794373,0,0,18.868406,33.326015,2.8985,23.862217,3.1243138,0,0,0,18.868406,5.2587838,99.120392,20.309999,0.80309099,3.5849626,1.8841729,5.2511854,139.53232,122.66431,13.566921,0,0,0,113.01587,12.949531,13.566921,101.14899,46,6,26 O(C(C)(C)C)C=O,Formic acid 1 1-dimethylethyl ester,DSSTox2DMolFile,1.628,762-75-4,17.07193,1,1,0,0,1,0,0,0,17,0,1,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,3.1783533,-2.5946171,-0.068986267,0.025727568,2.5808966,-2.5803797,-0.00075169152,0.123,2.612987,-2.3638799,0.059595067,0.1057,2.81006,13.80607,0,0,0,16,1,6,2,2,0.33333334,15,0,5.9142137,4.893847,4.0773501,4.2071066,3.0606601,2.1755288,1.5,1.5,0,0,0.77764767,4,0,-0.77651834,-0.17165416,-0.13427243,2.0936625,-0.84479779,-0.14809383,-0.037,2.1383119,-0.52473724,-0.084609173,-0.054299999,2.3000364,2.3284807,3.2394974,3.2394974,0.85699362,0.85699362,-0.79105055,0,0.95535952,2.7603986,0,14,14,1,0,7,2.34375,6,6.0467501,1.9673907,4.8770623,1.6994742,2,0,1,0,1.372,-0.87661999,2.7851169,0,1,0,1,0,1,0,0,0,0.55214047,-0.55214047,0.65118146,0.54138452,88.225349,0,0,0,0,0,28.308455,0,0,0,0,0,16.070677,0,0.66532707,0.12119257,0.12119257,0.33467293,0.87880743,0.21348038,88.225349,16.070677,16.070677,44.379131,116.53381,28.308455,0.5,1,0,0,0,0,1,0,0,0,1,0,132.60448,0,0,0,132.60448,0,2,0,0,0,0,0.71428573,0.95789999,0,0,57.065178,0,0,0,0,0,0,99.978043,2.6902001,34.862103,0,0,0,0,0,0,122.18112,26.299999,0.80309099,3.5849626,1.9035239,5.2405281,132.60448,118.37366,13.566921,0,0,0,88.225349,30.81221,13.566921,102.133,46,4,28 O=C(NC(C)(C)C)C,N-tert-butylacetamide,Chemidplus3DMolFile,1.842,762-84-5,21.130308,1,1,0,0,1,0,0,0,21,1,2,8,5,28.623175,1.3630083,0,0,6,0,0,13,0,1,1,0,0,3.4196143,-2.6575835,0.025197878,0.045234408,2.5990622,-2.7395179,0.093239553,0.123,2.6067996,-2.3928306,0.1057,0.1231636,2.860338,15.829691,0,0,0,20,1,7,2,2,0.2857143,19,0,6.7844572,5.9082484,5,5.0773501,3.4165022,2.7041242,2,2.0773504,0,0,0.73622441,4,0,-0.84184599,-0.15498734,-0.12754525,2.2283404,-1.1614121,-0.10290874,-0.037,2.2375824,-0.52242404,-0.055599529,-0.054299999,2.4563878,2.0083551,4.6693015,2.6812418,0.80308658,0.80308658,-0.88661438,0,1.0136473,3.3744447,0,14,14,1,0,8,2.52,7.1999998,6.5527749,1.9969327,5.5412593,1.6356814,2,1,1,0,0.75300002,-0.75209999,3.3627925,0,1,0,1,0,1,0,0,0,0.51220345,-0.51220345,0.49167344,0.52820855,88.225349,29.408449,0,0,0,12.949531,0,0,0,0,0,5.6825762,13.566921,0,0.78510028,0.12847316,0.12847316,0.21489969,0.87152684,0.086426526,117.6338,19.249496,19.249496,32.199028,130.58333,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,149.83282,0,0,0,149.83282,0,2,0,0,0,0,0.625,0.921,18.01075,5.2587838,23.862217,0,0,0,0,0,0,133.30406,3.3569701,23.862217,0,18.01075,0,0,0,5.2587838,133.30406,29.1,0.75787848,3.8073549,1.9505627,5.6538725,149.83282,138.6425,13.566921,0,0,5.6825762,117.6338,12.949531,19.249496,115.17599,66,5,34 OCCC(=C)C,3-Buten-1-ol 3-methyl-,NIST2DMolFile,1.8200001,763-32-6,16.26993,1,1,0,0,1,0,0,0,16,1,2,6,5,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.6925194,-2.4725897,-0.01846586,0.056009956,2.4316638,-2.4338987,0.123,0.13840824,2.5210543,-2.2186267,0.1057,0.22365922,2.6855941,10.93207,2,0.40000001,0,15,1,5,4,2,0.40000001,14,0,4.9915638,4.0685339,3.6213202,3.9915638,2.7700555,2.0233345,1.7071068,2.0629489,0,0,0.70608479,4,0,-0.79952502,-0.24641781,-0.10399004,1.9646256,-0.87366539,-0.093333177,-0.037,2.0640919,-0.51430613,-0.054299999,-0.0028785495,2.2025657,1.3255861,2.5839925,1.4631796,1.1776596,1.1776596,-0.72134006,0,0.69314706,2.5450943,0,14,14,1,0,6,3.2,5.3333335,5.1585608,2.6520491,4.2584472,2.2801261,1,1,1,0,0.38999999,-0.41,2.6539497,0,1,0,1,0,2,0,0,0,0.27041954,-0.27041954,0.68938386,0.81377602,29.408449,15.808495,0,22.058474,0,0,0,31.616989,0,0,0,13.566921,0,0,0.87936151,0.40178001,0.12063847,0.12063847,0.59821999,0,98.89241,45.18391,13.566921,13.566921,67.275421,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,0,0.94489998,25.385227,0,0,20.926258,0,3.185575,0,0,18.868406,65.426811,2.65168,0,25.385227,0,3.185575,0,18.868406,20.926258,65.426811,20.23,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,86.133995,32,3,20 OCC#CC,But-2-yn-1-ol,DSSTox2DMolFile,2.132,764-01-2,11.842758,1,1,0,0,1,0,0,0,11,1,2,5,4,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.323617,-2.1506317,-0.26908731,0.26087251,2.1322207,-2.2417796,-0.19942582,0.32316542,2.1605947,-1.9104563,-0.030890469,0.47982672,2.3668804,6.5592418,1,0.25,0,10,0,4,2,1,0.25,9,1,4.1213202,3.1543205,2.7071068,3.1213202,2.4142137,1.4197812,1.1035534,1.7071068,0,0,0.71809322,4,0,-0.77363271,-0.31032524,-0.025027331,1.5711143,-0.87804615,-0.27623171,-0.013196138,1.5880784,-0.48903787,-0.090596996,0.14227131,1.8211263,1.2507935,3.5894494,2.1375206,0.5948354,0.5948354,-0.34555787,0,1.0986121,1.9753203,0,14,14,1,0,5,4,4,3.6119759,2.5923128,2.165904,1.8726743,1,1,1,0,0.46799999,-0.63704997,2.1533024,0,1,1,1,0,1,0,0,0,0.34755465,-0.34755465,0.74092197,0.58950901,0,29.408449,0,0,0,22.058474,0,0,31.616989,0,0,13.566921,0,0,0.63140106,0.46749634,0.14037044,0.36859894,0.53250366,0.22822849,61.02544,45.18391,13.566921,35.625397,51.466923,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.0020079999,25.385227,0,0,54.987408,0,0,0,0,0,33.326015,2.05358,0,25.385227,0,34.061146,0,0,20.926258,33.326015,20.23,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,70.090996,20,2,14 OCC#CCCC,Hex-2-yn-1-ol,NIST2DMolFile,2.6159999,764-60-3,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.4996068,-2.4783752,-0.25167048,0.24908756,2.4375072,-2.3341844,-0.1757953,0.31237695,2.5889447,-2.2407153,-0.022824299,0.45439646,2.6784844,10.93207,3,0.5,0,16,0,6,3,3,0.5,15,1,5.5355339,4.5685339,4.1213202,4.5355339,3.4142137,2.4804413,2.1642137,2.7071068,0,0,0.6976012,6,0,-0.77686155,-0.30449203,-0.03121233,1.9211328,-0.87808889,-0.23192114,-0.013215193,2.0257719,-0.52373129,-0.08910545,0.12940897,2.1544447,1.2508162,3.7296197,2.2777507,1.6125129,1.6125129,-1.0248146,0,1.0986121,2.8840916,0,14,14,1,0,7,6,6,5.6331449,4.6244965,4.4040761,3.7214942,1,1,1,0,1.385,-1.66749,3.0790915,0,1,1,1,0,3,0,0,0,0.34865165,-0.34865165,0.7385897,0.58765423,45.216946,15.808495,0,0,0,22.058474,0,0,31.616989,0,0,13.566921,0,0,0.72225773,0.35226223,0.10577026,0.27774227,0.64773774,0.17197201,92.642426,45.18391,13.566921,35.625397,83.083916,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,0.78220803,25.385227,0,0,54.987408,0,0,0,0,37.736813,33.326015,2.97698,0,25.385227,0,34.061146,0,37.736813,20.926258,33.326015,20.23,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,56,4,22 Brc1sc(C)cc1,2-bromo-5-methylthiophene,Smiles,3.6500001,765-58-2,18.083965,1,1,0,0,0,0,5,0,12,0,0,7,7,19.800268,1.6500224,0,1,5,0,0,5,0,0,0,0,1,2.3387902,-2.1865714,-0.47172692,0.5462113,2.1879401,-2.024003,-0.18749261,0.89441979,2.4104345,-1.9068855,-0.11884742,0.95290226,2.5376968,9.0360346,0,0,5,12,0,7,1,0,0,7,0,5.276021,6.3434062,3.1547005,3.5689142,3.2876937,3.617409,1.4106836,1.8938469,0,0,1.1705673,4,0,-0.77681386,-0.35901114,0.029404785,1.8115187,-0.59835804,-0.1384282,0.36344406,2.0730331,-0.47718981,-0.07697811,0.42751211,2.184345,0.34382692,0.5527389,0.5527389,2.8924506,2.8924506,-2.7741413,0,2.4787683,3.5163095,0,14,14,1,0,5.1428571,1.8518518,1.1851852,7.2351999,2.7680895,1.8902987,2.8610973,0,0,1,0,2.744,-2.75367,3.7700446,0,1,5,1,1,0,0,0,0,0.18849629,-0.18849629,0.90633476,0.42380652,29.408449,0,0,19.760618,0,0,0,35.845261,47.809452,0,0,0,0,0,1,0.62981725,0,0,0.37018272,0,132.82378,83.654709,0,0,49.169067,0,0.5,1,0,0,0,0,1,0,0,0,1,0,132.82378,0,0,0,132.82378,0,2,0,1,0,0,0.2857143,2.81902,0,0,0,0,1.3584013,1.2279308,0,35.286369,0,110.55779,3.6756001,0,0,1.2279308,1.3584013,0,35.286369,0,110.55779,0,0.86312056,3.8073549,1.7170408,5.2595143,132.82378,146.95866,0,0,0,0,132.82378,0,0,177.065,41,4,32 Clc1c(OC)cccc1,1-chloro-2-methoxybenzene,NIST2DMolFile,3.22,766-51-8,19.969551,1,1,0,0,1,0,6,0,16,0,1,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.3545578,-2.2385461,-0.6521374,0.63237083,2.1902108,-2.2410769,-0.45815212,0.76108509,2.3784797,-1.9571056,-0.42969558,0.82150459,2.4917195,9.9884491,1,0.11111111,6,16,0,9,1,1,0.11111111,10,0,6.6902347,5.8515429,4.309401,4.9831276,4.342535,3.0066695,1.8273503,2.6498299,0,0,0.85098946,5,0,-0.78419816,-0.39716077,0.059897721,1.9466616,-0.88671237,-0.22186424,0.15607212,2.152601,-0.48333025,-0.18299897,0.17270672,2.2507648,1.2173868,2.2496822,2.2496822,2.4723647,2.4723647,-2.2917809,0,3.4601755,3.7205303,0,14,14,1,0,7.1111112,3.2396693,1.704142,6.310812,2.8272245,1.4632158,1.9824536,1,0,1,0,2.4519999,-2.1695499,3.8930595,0,1,6,1,1,1,0,0,0,0.40703511,-0.40703511,0.44512913,0.80297035,63.233978,4.5197463,8.458519,35.658428,0,0,0,0,29.581947,0,0,0,0,2.503756,0.98260754,0.22288491,0.017392464,0.017392464,0.77711511,0,141.45262,32.085705,2.503756,2.503756,111.87067,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.95638,0,0,0,143.95638,0,3,0,1,0,0,0.11111111,2.3485999,10.999887,0,0,0,0,35.383869,3.5006065,70.572739,0,44.392071,3.8004,0,10.999887,0,8.7440348,0,70.572739,0,74.532509,9.2299995,0.7642045,4.1699252,2.0751474,6.0174446,143.95638,159.26048,2.503756,0,0,0,141.45262,0,2.503756,142.58499,86,10,40 Clc1cc(C#N)ccc1,3-chlorobenzonitrile,Chemidplus3DMolFile,2.9400001,766-84-7,18.267172,1,1,0,0,1,0,6,0,13,0,1,9,7,20.454231,1.5734024,0,0,7,1,0,4,0,1,0,0,0,2.296279,-2.1161485,-0.6648562,0.68719894,2.1127002,-1.9484504,-0.49119076,0.86745566,2.2970002,-1.7962822,-0.45212662,0.97871137,2.4392755,5.4528279,0,0,6,13,0,9,1,1,0.11111111,6,1,6.6902347,5.3905082,3.809401,4.6902347,4.3256984,2.8619206,2.0713673,3.0412414,0,0,0.84275687,5,0,-0.72749627,-0.40425396,0.073463544,1.8661033,-0.57845622,-0.24531558,0.30974865,2.0449572,-0.39524254,-0.1977741,0.41189557,2.1821506,2.0555124,1.7049631,1.7049631,2.6609783,2.6609783,-2.6986878,0,4.5582361,3.6801405,0,14,14,1,0,7.1111112,3.2396693,2,5.239367,2.2829952,1.3490877,1.3290499,1,0,1,0,2.1949999,-2.4700999,3.8285871,0,1,6,1,1,1,0,0,0,0.27305418,-0.27305418,0.36784035,0.69887346,63.233978,6.7282863,20.299505,0,0,0,0,0,29.581947,0,17.742489,0,0,0,1,0.34396207,0,0,0.65603793,0,137.58621,47.324436,0,0,90.261772,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.58621,0,0,0,137.58621,0,3,0,1,0,0,0,2.211684,0,0,0,47.661102,3.185575,0,3.5006065,70.572739,0,39.148643,3.6166999,0,31.059357,0,23.287928,0,70.572739,0,39.148643,23.790001,0.7642045,4.1699252,2.1498685,6.0047355,137.58621,158.45258,17.742489,0,0,0,99.544212,20.299505,17.742489,137.569,88,9,40 OCc1ccc(CC)cc1,Benzenemethanol 4-ethyl-,NIST2DMolFile,3.0699999,768-59-2,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.2137659,-2.430414,-0.64833659,0.6982348,2.3751967,-2.3185468,-0.53807992,0.61462361,2.4970038,-2.164088,-0.49986199,0.85431087,2.6543252,13.118484,2,0.2,6,22,0,10,2,2,0.2,16,0,7.3973413,6.1708283,5.7236147,6.3973413,4.8637033,3.5518086,3.2355807,4.1565967,0,0,0.71391344,7,0,-0.78977102,-0.38864934,0.079788901,2.1899459,-0.77983463,-0.26386139,0.0018576033,2.3278878,-0.51325041,-0.21605732,0.19305076,2.4691906,1.3077518,3.3528624,2.1472225,2.4841981,2.4841981,-2.2075422,0,3.0649529,4.1716094,0,14,14,1,0,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,1,1,1,0,2.1570001,-2.14504,4.2955346,0,1,6,1,1,2,0,0,0,0.25053224,-0.25053224,0.83260494,0.8588599,47.425484,0,0,0,22.058474,0,0,65.44252,0,0,0,13.566921,0,0,0.76008767,0.53207374,0.091363795,0.23991232,0.46792623,0.14854851,112.868,79.009438,13.566921,35.625397,69.483955,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,4,0,1,0,0,0.1,2.0076699,25.385227,0,0,0,6.37115,18.868406,0,70.572739,0,54.252274,4.1947799,0,25.385227,0,6.37115,0,110.3674,0,33.326015,20.23,0.72192812,4.321928,2.4572477,6.2873545,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,125,11,44 OC12CC3CC(C1)CC(C2)C3,adamantan-1-ol,Chemidplus3DMolFile,2.9200001,768-95-6,29.070688,1,1,0,0,1,0,0,0,27,1,2,11,10,31.162682,1.1541734,0,0,10,0,0,16,0,0,1,0,0,1.9400035,-2.988343,-0.55398512,0.58669358,2.9460335,-2.917604,-0.47115594,0.66934675,3.0277674,-2.7387686,-0.43599916,0.70541483,3.1952014,17.491312,0,0,0,29,0,13,1,0,0,29,0,7.4746914,6.921905,6.4746914,6.4746914,5.2348948,4.9585018,4.7348948,4.7348948,0,0,0.77173948,4,0,-0.80325645,-0.3745293,0.055886276,2.8454804,-0.87691957,-0.32063526,0.14082025,2.9284027,-0.52716482,-0.22560994,0.16071066,3.0641949,1.355723,2.6243916,1.5604328,1.6874639,1.6874639,-1.6708331,0,0,4.3842936,0,14,14,1,0,6.5088758,1.8367347,0.87791497,6.5088758,1.8367347,0.87791497,1.0868253,1,1,1,0,2.24,-2.2144799,4.3458433,0,1,12,1,3,0,0,0,0,0.22567537,-0.22567537,0.56113857,1,101.47659,0,0,0,0,0,0,0,0,0,0,13.566921,0,0,0.88207138,0.11792861,0.11792861,0.11792861,0.88207138,0,101.47659,13.566921,13.566921,13.566921,101.47659,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,115.04351,0,0,0,115.04351,0,3,0,3,0,0,1,1.9475,25.385227,0,0,0,13.232388,0,0,0,113.21043,0,4.31218,0,25.385227,13.232388,0,0,113.21043,0,0,20.23,0.75070029,4.7004399,1.8821322,6.6532021,115.04351,176.36652,0,0,0,0,101.47659,0,13.566921,152.237,124,15,68 O=C1C(C#N)=C(C)C=C(C)N1,3-Pyridinecarbonitrile 1 2-dihydro-4 6-dimethyl-2-oxo-,DougDB3DMolFile,2.3,769-28-8,22.416344,1,1,0,0,3,0,0,0,19,2,5,11,6,30.710623,1.6163486,0,0,8,0,0,8,0,2,1,0,0,2.5637667,-2.3943541,-0.28186929,0.14661004,2.3726456,-2.4667215,-0.14416479,0.24092095,2.4410903,-2.0955961,-0.0023665843,0.36609513,2.6716049,11.023656,0,0,0,19,3,11,1,1,0.090909094,15,1,8.4307213,6.4328122,5.0773501,5.7236147,5.1470656,3.2550812,2.3273504,3.0461121,0,0,0.78905004,6,0,-0.8159892,-0.40957892,-0.10957816,2.1376386,-1.1351068,-0.29345304,-0.037,2.1814687,-0.4839066,-0.12810485,0.092381753,2.4124165,3.8285131,5.8105588,2.4754152,1.3796898,1.3740739,-2.0153437,0,4.5092125,4.2353463,-0.022667348,8.6346416,14.126413,1.1376958,0.01554472,9.090909,3.5999999,1.9753087,5.7306724,2.1495941,1.1226138,1.1198746,3,1,1,0,0.176,-1.71386,4.1979012,0,1,6,1,1,1,0,0,0,0.67317575,-0.67317575,0.42815566,0.39287615,45.216946,36.108002,22.508045,0,0,12.949531,0,2.2085397,0,0,17.742489,5.6825762,13.566921,0,0.79357356,0.25131273,0.12340762,0.20642646,0.74868727,0.083018832,123.78402,39.200527,19.249496,32.199028,116.78252,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,155.98305,0,0,0,155.98305,0,3,0,1,0,0,0.54545456,0.860084,18.01075,5.2587838,23.862217,47.661102,0,9.1278973,0,17.643185,0,66.652031,4.0212698,23.862217,31.059357,18.01075,25.729645,0,17.643185,5.2587838,66.652031,52.889999,0.68403846,4.4594316,2.2301922,6.6278219,155.98305,177.55655,17.742489,0,0,0,85.742027,33.249039,36.991985,148.16499,146,15,52 Fc1c(O)c(F)c(F)cc1F,2 3 5 6-tetrafluorophenol,NIH3DMolFile,4.1700001,769-39-1,14.923586,1,1,0,0,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,0,4,2,0,0,1,0,0,2.6751878,-2.0614231,-0.76837534,0.60361171,2.2150009,-2.0135131,-0.40109408,0.97758746,2.2833424,-1.8421059,-0.49864382,0.85426205,2.4208231,6.998414,0,0,6,13,0,11,1,0,0,7,0,8.5938578,5.0364218,3.0773504,3.5938582,5.036581,2.556886,1.5773503,2.1498299,0,0,1.1503266,5,0,-0.73484671,-0.48235905,-0.0018575055,1.9362715,-0.76178318,-0.18879081,0.35304442,2.0304871,-0.43010831,-0.21525428,0.19393083,2.1424112,1.9664667,3.5443802,0.98949367,2.1644819,2.2517409,-2.1545703,0,3.7772002,3.0647452,-0.96485907,5.5613494,14,1.1643717,1.9961911,9.090909,3.1640625,1.6,6.6612787,2.2375963,1.0958222,1.355023,1,1,1,0,2.2390001,-2.2028501,2.9407632,0,1,6,1,1,0,0,0,0,0.98738682,-0.98738682,0.19737807,0.20422465,0,15.808495,0,44.541901,0,0,0,0,0,0,37.384193,23.817272,0,0,0.8040567,0.50350082,0.1959433,0.1959433,0.49649915,0,97.734589,61.201462,23.817272,23.817272,60.350395,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.55186,0,0,0,121.55186,0,3,0,1,0,0,1,1.9486001,25.385227,0,36.484074,0,0,0,0,17.643185,0,65.083878,2.79388,0,85.225677,36.484074,5.2434282,0,17.643185,0,0,20.23,0.68403846,4.4594316,2.1073608,6.6431947,121.55186,142.61775,0,0,0,0,107.98494,0,13.566921,166.073,140,17,54 O=C(OC=C)c1ccccc1,Benzoic acid ethenyl ester (9CI),DougDB3DMolFile,3.0799999,769-78-8,22.778343,1,1,0,0,1,0,6,0,19,0,1,11,8,26.181297,1.3779631,0,0,9,0,0,8,0,0,2,0,0,2.2435126,-2.172821,-0.64751911,0.69893289,2.1806798,-2.1119106,-0.53807992,0.80591482,2.2755704,-1.8602794,-0.49986199,0.85431087,2.4874852,11.619656,1,0.090909094,6,19,2,11,0,3,0.27272728,11,0,8.1044483,5.9877048,5.1712084,6.3973413,5.342535,3.2128825,2.5689318,3.8569367,0,0,0.75937784,7,0,-0.74773782,-0.38754448,0.080143549,2.0091872,-0.80198169,-0.26386139,0.16445385,2.1130381,-0.41304687,-0.21605732,0.19305076,2.300688,2.2351973,3.3780761,3.3780761,2.4783573,2.4783573,-2.4460371,0,5.0820751,4.2828851,0,14,14,1,0,9.090909,4.7928996,2.8444445,5.9872522,3.0066905,1.7071978,1.6365285,2,0,1,0,2.089,-1.93806,4.3663831,1,1,6,1,1,2,0,0,0,0.52941531,-0.52941531,0.56681788,0.51119119,108.45092,2.2085397,22.058474,0,0,0,14.708499,0,0,0,0,0,16.070677,0,0.81174481,0.098293334,0.098293334,0.18825516,0.90170664,0.089961827,132.71794,16.070677,16.070677,30.779177,147.42644,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,1,1,0,0,0.81818181,1.9869,0,7.7454643,10.999887,0,27.047791,0,0,107.91696,0,32.100792,4.2054501,34.862103,0,0,3.185575,0,107.91696,7.7454643,32.100792,26.299999,0.68403846,4.4594316,2.5454869,6.5837879,163.49712,184.48918,13.566921,0,0,0,132.71794,17.212255,13.566921,148.161,164,12,48 Nc1ccc(C(C)(C)C)cc1,Benzenamine 4-(1 1-dimethylethyl)-,NIST2DMolFile,3.3599999,769-92-6,28.701895,1,1,0,0,0,0,6,0,26,1,1,11,10,30.388792,1.1687998,0,0,10,0,0,15,0,1,0,0,0,2.4274511,-2.631573,-0.26163971,0.3307966,2.5766153,-2.5368686,-0.18127333,0.42463925,2.6797957,-2.369082,-0.12256458,0.47787017,2.8452723,15.738105,0,0,6,26,0,11,2,1,0.090909094,20,0,8.4831276,7.3867512,6.809401,7.4831276,4.9990187,3.8600423,3.5713673,4.4216685,0,0,0.68732756,6,0,-0.81388199,-0.29289788,-0.048447337,2.3867536,-1.3342811,-0.18824092,0.049799785,2.5199952,-0.52147901,-0.13402499,0.065463573,2.6578832,0.99311483,3.6458683,1.0405777,3.227047,3.227047,-2.5715148,0,3.3094022,4.8106508,0,14,14,1,0,9.090909,3.1640625,2.5,6.8026457,2.2908697,1.757061,1.4167249,1,2,1,0,2.733,-3.12534,4.7887158,1,1,6,1,1,1,0,0,0,0.1295543,-0.1295543,0.54042113,0.7749517,119.84234,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.2895292,0,0,0.7104708,0,178.10991,51.56802,0,0,126.54189,0,0.5,1,0,0,0,0,1,0,0,0,1,0,178.10991,0,0,0,178.10991,0,3,0,1,0,0,1,2.5662999,32.897186,0,0,0,3.185575,0,0,70.572739,0,102.73479,4.95544,0,0,0,3.185575,2.7567475,103.46992,0,99.978043,26.02,0.68403846,4.4594316,2.3829169,6.5980496,178.10991,195.1282,0,0,0,17.742489,160.36742,0,17.742489,149.237,152,13,54 Fc1c(F)c(F)c(O)c(F)c1F,Phenol pentafluoro-,NIST2DMolFile,4.6300001,771-61-9,14.813793,1,1,0,0,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,0,6,0,5,1,0,0,1,0,0,2.8055034,-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,-0.21525428,0.19393083,2.1414683,2.1148353,2.6080177,0,2.5926328,2.7997315,-2.6155264,0,3.9024484,3.121727,-0.98169029,5.2707071,14,1.0956917,2.3848515,10.083333,3.3950617,1.5625,7.4753623,2.4407675,1.096295,1.5204685,1,1,1,0,2.3510001,-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 Fc1c(F)c(O)c(F)c(F)c1O,2 3 5 6-Tetrafluorohydroquinone,NIST2DMolFile,4.8400002,771-63-1,15.725586,1,1,0,0,2,0,6,0,14,2,4,12,10,25.793194,1.842371,0,0,6,0,4,2,0,0,2,0,0,2.8055034,-2.0764811,-0.83351839,0.75373179,2.2431774,-2.0151463,-0.63012367,0.94646096,2.3327773,-1.8587619,-0.59660298,0.93971276,2.4401767,6.998414,0,0,6,14,0,12,1,0,0,8,0,9.4641018,5.4062853,3,3.4641016,5.4641018,2.7031426,1.5,2,0,0,1.2027926,5,0,-0.73883522,-0.48872754,0.13523602,1.9817916,-0.76268768,-0.2905629,0.35315883,2.0936029,-0.4328717,-0.25214589,0.28101566,2.1803353,2.6489854,5.0606003,0,1.7250396,1.902198,-1.9936957,0,3.9393425,3.266613,-1.0271143,5.4131656,14,1.3680707,2.2247663,10.083333,3.3950617,1.5625,7.6049519,2.4876997,1.1190362,1.5765698,2,2,1,0,1.89,-1.8408999,3.0737281,0,1,6,1,1,0,0,0,0,1.1678847,-1.1678847,0.16865192,0.17078026,0,0,0,53.00042,0,0,0,0,0,0,74.768387,0,0,0,1,0.58518499,0,0,0.41481504,0,127.76881,74.768387,0,0,53.00042,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,127.76881,0,0,0,127.76881,0,4,0,1,0,0,0,1.6542,50.770454,0,36.484074,0,0,0,0,0,0,70.327309,2.9603601,0,110.61091,36.484074,10.486856,0,0,0,0,40.459999,0.65002245,4.5849624,2.1339197,6.9102907,127.76881,149.69829,0,0,0,0,100.63496,0,27.133842,182.07199,174,21,60 Fc1c(F)c([N+](=O)[O-])ccc1F,1 2 3-Trifluoro-4-nitrobenzene,NIST2DMolFile,4.8899999,771-69-7,16.268585,1,1,0,0,0,0,6,0,14,0,0,12,10,29.038307,2.0741646,0,0,6,0,3,2,0,1,2,0,0,2.6269495,-2.0453937,-0.67646068,0.61586326,2.2664804,-2.0377941,-0.41702986,0.88020587,2.2902319,-1.8593662,-0.46109164,0.80857933,2.4375691,7.051414,1,0.083333336,6,14,1,12,1,1,0.083333336,7,0,9.3009653,5.5523043,3.1547005,3.7236147,5.536581,2.8163855,1.6606836,2.3164966,0,0,1.1200789,6,0,-0.67146623,-0.44181865,0.018061275,2.0086286,-0.80920243,-0.20402795,0.338211,2.0648429,-0.49123669,-0.2024993,0.18789941,2.1957295,3.6435561,1.9247701,1.9247701,2.8034978,2.8034978,-2.8328695,0,4.6691446,3.4865396,0,14,14,1,0,10.083333,3.8062284,2.0408163,6.998806,2.5434468,1.3232502,1.4834243,3,0,1,0,2.2939999,-3.06005,3.3428149,1,1,6,1,1,1,0,0,0,1.1125749,-1.1125749,0.28525904,0.23210765,15.808495,19.836529,0,9.0208454,18.041691,0,6.6995511,0,0,0,23.817272,11.908636,33.931049,0,0.49245748,0.5008983,0.32962996,0.50754249,0.4991017,0.17791255,68.483139,69.656952,45.839684,70.580925,69.407112,24.741241,0.5,1,0,0,0,0,1,0,0,0,1,0,139.06407,0,0,0,139.06407,0,3,1,1,0,0,0,2.0121,0,7.0856161,27.363054,50.935009,0,0,0,35.286369,0,47.637089,3.29704,7.0856161,44.880341,78.298065,0,2.7567475,35.286369,0,0,45.82,0.65002245,4.5849624,2.344481,6.884594,139.06407,156.29701,0,0,0,0,105.13302,33.931049,0,177.08099,185,18,58 OCCc1c2c(ccc1)cccc2,2-naphthalen-1-ylethanol,Chemidplus3DMolFile,3.27,773-99-9,29.923515,1,1,0,0,1,0,10,0,25,1,2,13,12,30.057304,1.2022922,0,0,12,0,0,12,0,0,1,0,0,1.9665315,-2.4309583,-0.63483089,0.68348902,2.4056299,-2.4613018,-0.52514732,0.70453072,2.4561749,-2.1767426,-0.48066476,0.83428651,2.6739047,13.118484,2,0.14285715,11,26,0,14,3,2,0.14285715,15,0,9.0960121,7.4028792,6.9556656,8.0960121,6.4150147,4.4911485,4.1749206,5.7079082,0,0,0.72321385,7,0,-0.7988174,-0.39896989,0.082102098,2.3313687,-0.88431203,-0.27200994,0.14259326,2.48733,-0.51507699,-0.2101294,0.20554534,2.6459243,1.317659,3.9966736,2.8580801,2.7871621,2.7871621,-2.8346093,0,5.2825246,5.3230295,0,14,14,1,0,9.5510206,4.4814816,2.0833333,6.834352,3.1072931,1.4060469,1.6335642,1,1,1,0,2.6919999,-3.0952499,5.4570489,0,1,11,1,2,2,0,0,0,0.24863215,-0.24863215,0.75115579,0.88503963,0,15.808495,0,22.058474,0,0,0,117.28508,0,0,0,13.566921,0,0,0.91958863,0.77556187,0.080411352,0.080411352,0.22443812,0,155.15205,130.85201,13.566921,13.566921,37.86697,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,168.71896,0,0,0,168.71896,0,4,0,2,0,0,1,2.3745699,25.385227,0,0,20.926258,3.185575,18.868406,0,128.64822,0,0,5.4737802,0,25.385227,0,3.185575,5.1459289,142.3707,20.926258,0,20.23,0.64772749,4.8073549,2.525754,7.1039762,168.71896,221.41583,0,0,0,0,155.15205,0,13.566921,172.22699,236,18,64 BrC(C(=O)C)C,3-bromobutan-2-one,Chemidplus3DMolFile,4.8540001,814-75-5,15.559551,1,1,0,0,1,0,0,0,13,0,1,6,4,20.454231,1.5734024,0,1,4,0,0,7,0,0,1,0,0,3.077395,-2.388447,-0.016382908,0.03061435,2.4483576,-2.432579,0.123,0.32072404,2.4562259,-2.1389575,0.1057,0.41758344,2.7261643,9.9004488,1,0.2,0,12,1,5,3,1,0.2,11,0,5.1547008,5.4495597,3.0773504,3.1547005,2.6427345,2.7040429,1.3660254,1.4880339,1,1,1.1884345,3,0,-0.72393745,-0.1790199,-0.12938565,1.8663144,-0.87781769,-0.037,-0.0071397391,1.9276993,-0.49214908,-0.054299999,0.14352049,2.1445022,1.9350342,2.5755787,2.5755787,1.5468755,1.5468755,-1.3978207,0,0.68982786,2.6902559,0,14,14,1,0,6,2.2222223,3,7.7815022,3.0540309,4.3634281,3.9608247,1,0,1,0,1.193,-1.34999,2.9148579,1,1,0,1,0,1,0,0,0,0.3688958,-0.3688958,0.43706584,0.80012417,29.408449,29.408449,2.2522078,8.458519,0,0,0,0,43.624847,0,0,0,13.566921,0,0.8929373,0.4513261,0.1070627,0.1070627,0.54867393,0,113.15247,57.191769,13.566921,13.566921,69.527626,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,126.7194,0,0,0,126.7194,0,2,1,0,0,0,1,1.3588001,0,5.6876111,28.142542,0,0,0,0,0,0,112.60612,2.9070001,23.862217,0,0,4.2803254,0,0,5.6876111,112.60612,17.07,0.85240519,3.321928,1.5655962,4.7883415,126.7194,121.1232,13.566921,0,0,0,104.69395,8.458519,13.566921,151.00299,29,4,22 BrCC(=O)CC,1-bromobutan-2-one,Chemidplus3DMolFile,5.6020002,816-40-0,15.559551,1,1,0,0,1,0,0,0,13,0,1,6,4,20.454231,1.5734024,0,1,4,0,0,7,0,0,1,0,0,2.8371687,-2.3998308,-0.040932588,0.045958024,2.4388788,-2.4000514,0.123,0.36905709,2.487144,-2.1637061,0.1057,0.53849769,2.6997736,9.9004488,2,0.40000001,0,12,1,5,4,2,0.40000001,11,0,4.9915638,5.2864227,2.9142137,2.9915638,2.8080604,3.0070679,1.4142135,1.5236033,0,0,1.1884345,4,0,-0.74498165,-0.20125672,-0.11404198,1.8628573,-0.87726015,-0.037,-0.0032043271,1.9254876,-0.50887197,-0.054299999,0.21971861,2.1248734,1.9228848,2.511482,2.511482,1.5686944,1.5686944,-1.4021958,0,0.68982983,2.6902561,0,14,14,1,0,6,3.2,3,7.7815022,4.3978043,4.3634281,5.7035875,1,0,1,0,1.206,-1.22455,2.944315,1,1,0,1,0,2,0,0,0,0.36749285,-0.36749285,0.44102862,0.80309856,29.408449,15.808495,15.852162,8.458519,0,0,0,0,43.624847,0,0,0,13.566921,0,0.8929373,0.4513261,0.1070627,0.1070627,0.54867393,0,113.15247,57.191769,13.566921,13.566921,69.527626,0,0.5,1,0,0,0,0,1,0,0,0,1,0,126.7194,0,0,0,126.7194,0,2,1,0,0,0,1,1.3604,0,5.6876111,23.862217,18.737934,0,0,0,0,18.868406,79.280106,2.9092,23.862217,0,0,0,0,18.868406,24.425547,79.280106,17.07,0.85240519,3.321928,1.8256052,4.7600174,126.7194,121.1232,13.566921,0,0,0,104.69395,8.458519,13.566921,151.00299,31,4,20 O=C(OC=C)CCCCCCC,Octanoic acid vinyl ester (mixed isomers),NIST2DMolFile,2.7,818-44-0,31.206274,0,0,1,2,1,0,0,0,30,0,1,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,2.9853275,-2.674957,-0.33715877,0.26693892,2.623239,-2.5184562,-0.24633163,0.29971343,2.7810409,-2.4274304,-0.12781821,0.35067266,2.8699801,22.551725,6,0.54545456,0,29,2,11,7,8,0.72727275,27,0,9.2342043,7.8435946,7.0270977,7.5270977,5.8080606,4.6128592,3.9689085,4.3224621,0,0,0.72085333,10,0,-0.80127132,-0.33741742,-0.027775589,2.3611937,-0.83008987,-0.23426405,0.012115302,2.4857721,-0.53178746,-0.15926541,0.045616169,2.5756493,2.2142048,3.4656115,3.4656115,3.6554227,3.6554227,-3.0586929,0,1.8216208,4.9788098,0,14,14,1,0,12,9.090909,9,10.30485,7.6888099,7.5211878,6.6026688,2,0,1,0,3.112,-2.95539,5.1220317,1,1,0,1,0,7,0,0,0,0.5378198,-0.5378198,0.51354408,0.50937837,137.85938,15.808495,22.058474,0,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.85095227,0.077822022,0.077822022,0.14904772,0.92217797,0.071225695,175.72633,16.070677,16.070677,30.779177,190.43484,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,5,1,0,0,0,0.25,3.0336001,0,7.7454643,34.862103,0,0,0,0,19.701038,113.21043,65.426811,4.9664998,34.862103,0,0,0,0,132.91147,7.7454643,65.426811,26.299999,0.61674827,4.4594316,3.0955002,6.7841492,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,170.252,265,10,44 O=C(OCCO)C=C,2-Propenoic acid 2-hydroxyethyl ester,DSSTox2DMolFile,3.6900001,818-61-1,16.540344,1,1,0,0,2,0,0,0,16,1,3,8,4,23.635471,1.477217,0,0,5,0,0,8,0,0,3,0,0,2.9071975,-2.3837781,-0.61409658,0.62110531,2.3996453,-2.5185668,-0.56362581,0.57686436,2.2638474,-2.1671276,-0.44710699,0.77875239,2.6067243,11.619656,3,0.42857143,0,15,2,7,3,4,0.5714286,13,0,6.4057775,4.4623809,3.1986706,3.6986706,3.8080604,2.2100747,1.1969234,1.615355,0,0,0.86128652,6,0,-0.7895754,-0.41445768,0.092560939,1.8650978,-0.90906072,-0.30061054,-0.0004139689,1.8011727,-0.51510924,-0.22108665,0.2229092,2.0827949,3.6619031,5.3301849,4.0037184,0.33900145,0.33900145,-0.47606385,0,1.8562557,2.891629,0,14,14,1,0,8,5.1428571,5,6.2972159,3.8894446,3.6498773,3.061584,3,1,1,0,0.027000001,-0.2924,2.9405692,0,1,0,1,0,3,0,0,0,0.77195638,-0.77195638,0.38342264,0.38241482,29.408449,15.808495,0,22.058474,22.058474,14.708499,0,0,0,0,0,13.566921,16.070677,0,0.50325722,0.22170557,0.22170557,0.49674278,0.77829444,0.27503723,67.275421,29.637598,29.637598,66.404572,104.04239,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,133.67999,0,0,0,133.67999,0,3,0,0,0,0,0.5,-0.29210001,25.385227,7.7454643,34.862103,41.852516,0,0,0,17.643185,0,32.100792,2.8241799,34.862103,25.385227,0,0,0,17.643185,49.59798,32.100792,46.529999,0.75787848,3.8073549,2.3942251,5.6049271,133.67999,125.45419,13.566921,0,0,0,89.333893,17.212255,27.133842,116.116,76,6,28 OCCCC=C,Pent-4-en-1-ol,NIST2DMolFile,1.785,821-09-0,16.26993,1,1,0,0,1,0,0,0,16,1,2,6,5,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.366889,-2.5195694,-0.65090567,0.68967444,2.480875,-2.4695008,-0.54743779,0.58261853,2.5742896,-2.2773185,-0.51490813,0.81729418,2.7220991,10.93207,3,0.60000002,0,15,1,5,4,3,0.60000002,14,0,4.8284273,3.8529911,3.4057775,3.8284271,2.9142137,2.1327243,1.8164966,2.2071068,0,0,0.70608479,5,0,-0.80158359,-0.38822302,0.10213483,1.9697179,-0.87366241,-0.26203021,-0.00028155762,2.0662746,-0.52327889,-0.21142446,0.21839426,2.1963835,1.3298496,2.6060078,1.5023329,0.91718274,0.91718274,-0.60117084,0,0.69314712,2.5450943,0,14,14,1,0,6,5,5.3333335,5.1585608,4.1438265,4.2584472,3.5626969,1,1,1,0,0.78799999,-0.59482002,2.6859374,0,1,0,1,0,3,0,0,0,0.25138435,-0.25138435,0.72578126,0.87680215,31.616989,0,0,22.058474,0,0,0,45.216946,0,0,0,13.566921,0,0,0.87936151,0.52271223,0.12063847,0.12063847,0.47728777,0,98.89241,58.783867,13.566921,13.566921,53.675465,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,0,0,0,0,1,0.94489998,25.385227,0,0,20.926258,0,0,0,17.643185,37.736813,32.100792,2.65168,0,25.385227,0,0,0,55.379993,20.926258,32.100792,20.23,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,86.133995,35,3,18 O=C(CCCCCCC)C,2-Nonanone,DSSTox2DMolFile,3.6600001,821-55-6,28.644274,1,0,0,1,1,0,0,0,28,0,1,10,8,31.017963,1.1077844,0,0,9,0,0,18,0,0,1,0,0,2.7821934,-2.6793079,0.022977512,0.034142766,2.6240242,-2.5242174,0.123,0.123,2.7831738,-2.4295158,0.1057,0.1057,2.8754508,20.635727,6,0.66666669,0,27,1,9,8,6,0.66666669,26,0,7.8199911,7.1508889,6.7426405,6.8199911,4.7700558,4.2647843,4.0606604,4.1927052,0,0,0.68252403,8,0,-0.8013832,-0.1370225,-0.12585723,2.3653345,-0.81082678,-0.037,-0.037,2.4942124,-0.53194255,-0.054299999,-0.054299999,2.5820122,1.6570942,2.707113,2.707113,3.2458465,3.2458465,-2.6520605,0,0.68980438,4.3621883,0,14,14,1,0,10,7.1111112,9.1428576,9.0641108,6.368185,8.1070004,5.7721939,1,0,1,0,2.7820001,-2.7144799,4.5080109,0,1,0,1,0,6,0,0,0,0.2960476,-0.2960476,0.51034415,1,108.45092,45.216946,0,8.458519,0,0,0,29.408449,0,0,0,0,13.566921,0,0.92278063,0.077219337,0.077219337,0.077219337,0.92278063,0,162.12639,13.566921,13.566921,13.566921,162.12639,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,4,1,0,0,0,1,2.9359,0,5.6876111,23.862217,0,0,0,0,0,113.21043,66.652031,4.4057002,23.862217,0,0,0,0,113.21043,5.6876111,66.652031,17.07,0.68007702,4.1699252,2.8566434,6.2384267,175.69331,181.82216,13.566921,0,0,0,153.66786,8.458519,13.566921,142.24199,158,7,36 O(C)c1c(O)ccc(O)c1,2-methoxybenzene-1 4-diol,Chemidplus3DMolFile,5.1999998,824-46-4,20.060345,1,1,0,0,3,0,6,0,18,2,5,10,7,26.652279,1.4806821,0,0,7,0,0,8,0,0,3,0,0,2.42418,-2.2518222,-0.70090216,0.69760251,2.2160227,-2.2411392,-0.64182794,0.73660082,2.4426312,-1.9719576,-0.50735074,0.87000668,2.5044661,10.661656,1,0.1,6,18,0,10,1,1,0.1,12,0,7.5604777,5.5347261,4.2320509,4.8533711,4.736382,2.7976198,1.7380339,2.4663265,0,0,0.85476625,5,0,-0.78233671,-0.45825583,0.098209806,2.0208752,-0.88688219,-0.33615485,0.13656066,2.2329264,-0.48350069,-0.23404455,0.21810941,2.2982092,2.6940496,6.1931705,2.5175023,0.77217954,0.77215958,-1.0086274,0,3.6018295,3.6951184,-0.0093100034,9.026988,14,1.0599961,0.0055762939,8.1000004,3.4082839,1.9911112,6.2298064,2.535476,1.4410607,1.5795525,3,2,1,0,1.281,-0.71135998,3.6599231,0,1,6,1,1,1,0,0,0,0.70331091,-0.70331091,0.25769237,0.46287274,31.616989,15.808495,16.917038,44.116947,0,0,0,0,0,0,27.133842,0,0,2.503756,0.98186958,0.21461424,0.018130407,0.018130407,0.78538579,0,135.59331,29.637598,2.503756,2.503756,108.45947,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,138.09708,0,0,0,138.09708,0,3,0,1,0,0,0.1,1.1064,61.77034,0,0,0,0,35.383869,0,52.929554,0,15.730285,3.63236,0,61.77034,0,15.730285,0,52.929554,0,35.383869,49.689999,0.72192812,4.321928,2.1862772,6.3334241,138.09708,154.51476,2.503756,0,0,0,108.45947,0,29.637598,140.138,115,12,46 Clc1c(O)cc(Cl)c(O)c1,Hydroquinone 2 5-dichloro- (8CI),NIST2DMolFile,4.8099999,824-69-1,19.191172,1,1,0,0,2,0,6,0,14,2,4,10,8,25.793194,1.842371,0,0,6,2,0,4,0,0,2,0,0,2.5164964,-2.1427026,-0.77503049,0.78402734,2.1602397,-1.9320945,-0.56851614,0.93299139,2.434998,-1.8275049,-0.48499191,1.0498719,2.479167,5.2128282,0,0,6,14,0,10,1,0,0,8,0,7.7236147,6.3169146,3.1547005,3.7236147,4.6090608,3.2358077,1.6547005,2.2996597,0,0,1.0725179,5,0,-0.75811791,-0.46514237,0.16859414,1.9154655,-0.76267016,-0.21653689,0.30705765,2.1844778,-0.43132246,-0.17713426,0.41679087,2.2300072,2.2994308,4.4396782,0.83080232,2.2199812,2.2423491,-2.2981722,0,3.8234665,3.8996465,-0.15346655,7.7421546,14,1.5361074,0.099264614,8.1000004,2.9387755,1.75,8.4487906,3.0808337,1.842157,2.6029317,2,2,1,0,2.5439999,-2.12956,3.953562,0,1,6,1,1,0,0,0,0,0.53811568,-0.53811568,0.26448217,0.35128942,31.616989,9.0394926,16.917038,0,0,0,0,0,59.163895,0,27.133842,0,0,0,1,0.5998261,0,0,0.4001739,0,143.87126,86.297737,0,0,57.573521,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.87126,0,0,0,143.87126,0,3,0,1,0,0,0,2.4045999,50.770454,0,0,0,0,0,7.0012131,35.286369,0,88.784142,3.9791601,0,50.770454,0,17.48807,0,35.286369,0,78.297287,40.459999,0.72192812,4.321928,2.1110144,6.3436699,143.87126,163.13947,0,0,0,0,116.73741,0,27.133842,179.002,111,13,48 Brc1c(N)c([N+](=O)[O-])cc(Br)c1,Benzenamine 2 4-dibromo-6-nitro-,NIST2DMolFile,4.6199999,827-23-6,23.131172,1,1,0,0,0,0,6,0,16,1,1,12,9,34.490227,2.1556392,0,2,6,0,0,4,0,2,2,0,0,2.6393769,-2.1680396,-0.552818,0.56939512,2.2524877,-2.3208597,-0.20528705,1.0037074,2.4177213,-1.8771086,-0.16744427,1.0694598,2.5437565,7.5488281,1,0.083333336,6,16,1,12,1,1,0.083333336,9,0,9.3009653,8.9236832,3.1547005,3.7236147,5.5197444,4.4960918,1.6547005,2.2996597,0,0,1.3784592,5,0,-0.78871506,-0.41828659,0.027416814,2.0431588,-1.3342249,-0.1265,0.39920485,2.2332759,-0.49062589,-0.063730001,0.54055202,2.353898,4.3155317,4.8749294,1.2079747,2.8319061,2.8319061,-3.3460906,0,4.7191262,4.9046731,0,14,14,1,0,10.083333,3.8062284,2.25,10.819261,4.1117067,2.4434643,3.7071357,4,2,1,0,2.835,-4.0767698,4.9852734,1,1,6,1,1,1,0,0,0,0.70647305,-0.70647305,0.4270781,0.36557603,18.060703,22.088736,6.6995511,0,0,0,6.6995511,87.249695,17.742489,0,0,0,33.931049,0,0.78890103,0.72178495,0.17629103,0.211099,0.27821502,0.034807965,151.84117,138.92323,33.931049,40.6306,53.548542,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,192.47177,0,0,0,192.47177,0,3,1,1,0,0,0,2.7019999,32.897186,7.0856161,0,50.935009,0,6.110209,0,35.286369,0,97.421684,5.2908802,7.0856161,0,57.045216,0,5.513495,68.183556,0,91.908188,71.839996,0.65002245,4.5849624,2.2602959,6.8925805,192.47177,211.74802,0,0,0,17.742489,140.79823,33.931049,17.742489,295.918,184,17,58 C(=C)c1cc2c(cc1)cccc2,2-ethenylnaphthalene,Chemidplus3DMolFile,4.2399998,827-54-3,27.78793,0,0,1,1,0,0,10,0,22,0,0,12,12,21.868664,0.99403024,0,0,12,0,0,10,0,0,0,0,0,1.9283329,-2.2343495,-0.71606541,0.75743067,2.1731503,-2.0191932,-0.59606886,0.87421536,2.3924403,-1.8722322,-0.55059636,0.93222463,2.543957,10.93207,1,0.07692308,11,23,1,13,0,1,0.07692308,11,0,8.3889055,6.8259091,6.8259091,8.3889055,5.8981781,4.0123076,4.0123076,5.8981781,0,0,0.67246038,7,0,-0.75490499,-0.42432597,0.10618678,2.2112238,-0.54883868,-0.27691519,0.19661182,2.4171734,-0.39899573,-0.22163716,0.23537967,2.5555308,0,2.3437574,2.3437574,3.5731549,3.5731549,-4.4584069,0,6.1807966,5.0937133,0,14,14,1,0,8.5917158,3.8062284,1.8595041,5.5050058,2.3267999,1.0949959,1.0674206,0,0,1,0,4.3407998,-4.3594499,5.1965723,0,1,11,1,2,1,0,0,0,0,0,0,0,162.50203,0,0,0,0,0,0,162.50203,0,0,0,0,0,0,1,0,0,0,1,0,162.50203,0,0,0,162.50203,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,162.50203,0,0,0,162.50203,0,4,0,2,0,0,0,3.4828,0,0,0,0,3.185575,0,0,128.64822,17.643185,32.100792,5.4039001,0,0,0,3.185575,5.1459289,123.50229,17.643185,32.100792,0,0.68129086,4.7004399,2.4826286,6.8545036,162.50203,214.33531,0,0,0,0,162.50203,0,0,154.21199,190,16,60 O(c1ccc(O)cc1)c1ccccc1,Phenol p-phenoxy- (8CI),DSSTox2DMolFile,4.3600001,831-82-3,29.39193,0,0,1,1,1,0,12,0,24,1,2,14,12,31.800268,1.3250113,0,0,12,0,0,10,0,0,2,0,0,1.7021753,-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,-0.0022528705,9.6462841,14,1.0161113,0.0013445971,10.515555,5.1855955,3.2727273,7.2358561,3.45398,2.1258256,1.7851787,2,1,1,0,3.2079999,-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 O=C(c1c(O)cccc1)c1c(O)cccc1,2 2'-Dihydroxybenzophenone,DSSTox2DMolFile,4.1599998,835-11-0,31.95393,1,1,0,0,3,0,12,0,26,2,5,16,12,36.131546,1.3896749,0,0,13,0,0,10,0,0,3,0,0,1.9777241,-2.2233448,-0.70440423,0.74408185,2.2560277,-2.1309037,-0.61417538,0.81034315,2.3876693,-1.9073709,-0.5330866,0.9096213,2.5701864,11.89007,2,0.11764706,12,27,1,17,0,2,0.11764706,14,0,11.543606,8.4214773,7.1188021,8.5436058,7.6983771,4.8060384,4.1547008,5.9663267,0,0,0.80337071,8,0,-0.76242793,-0.46076778,0.12065357,2.2631822,-0.77838963,-0.3101871,0.1679254,2.4036722,-0.43038133,-0.23308387,0.25892073,2.5617189,3.2491117,7.1658292,3.0499449,2.7870646,2.6606605,-3.0599267,0,7.6413412,6.1146674,-0.58316946,6.9688778,14,2.3223276,0.46182021,12.456747,5.5576558,2.8311112,8.4477739,3.660809,1.824232,1.9328555,3,2,1,0,2.8010001,-2.7337899,6.0735383,0,1,12,1,2,2,0,0,0,0.66613215,-0.66613215,0.29954103,0.42999518,126.46796,4.4170794,16.917038,8.458519,0,0,0,0,0,0,27.133842,0,13.566921,0,0.93111885,0.20664339,0.068881132,0.068881132,0.7933566,0,183.39444,40.700764,13.566921,13.566921,156.26059,0,0.5,1,0,0,0,0,1,0,0,0,1,0,196.96135,0,0,0,196.96135,0,4,1,2,0,0,0.875,2.3288,50.770454,5.6876111,0,0,30.233366,0,0,141.14548,0,10.486856,5.9646101,23.862217,50.770454,0,16.858006,0,141.14548,5.6876111,0,57.529999,0.56510133,5.0874629,2.760041,7.7164583,196.96135,254.10435,13.566921,0,0,0,147.80208,8.458519,40.700764,214.22,423,24,80 O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,Benzenamine 4-nitro-N-phenyl-,DSSTox2DMolFile,4.8899999,836-30-6,31.59193,0,0,1,1,0,0,12,0,26,1,1,16,13,41.972603,1.6143309,0,0,12,0,0,10,0,2,2,0,0,1.6929849,-2.2922978,-0.64078414,0.70976949,2.247515,-2.1709249,-0.53807992,0.80591482,2.4193571,-1.9395467,-0.49986199,0.85431087,2.5765104,12.84807,3,0.17647059,12,27,1,17,0,3,0.17647059,14,0,11.380469,8.4598627,6.6961522,8.0960121,7.7540202,4.820806,3.7320509,5.4494896,0,0,0.80501294,10,0,-0.80423445,-0.40752667,0.086597309,2.2463355,-0.89447254,-0.26386139,0.16445385,2.4190555,-0.49111402,-0.21605732,0.19305076,2.5475333,2.9736905,5.2232609,3.2296495,3.3662016,3.3662016,-3.6677456,0,7.790616,6.1640897,0,14,14,1,0,12.456747,6.0743804,3.7692308,8.0584278,3.802192,2.3011999,1.9149806,4,1,1,0,3.223,-3.7954299,6.110693,1,1,12,1,2,3,0,0,0,0.68406582,-0.68406582,0.42115963,0.37759179,110.65946,49.044125,0,0,0,6.6995511,0,0,0,0,5.6825762,0,33.931049,0,0.80278015,0.1922835,0.16470042,0.19721986,0.80771649,0.032519449,165.38617,39.613625,33.931049,40.6306,166.40314,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,206.01677,0,0,0,206.01677,0,5,1,2,0,0,1,3.3383999,0,25.096367,0,50.935009,0,0,0,158.78867,0,8.2702427,6.2821102,7.0856161,0,50.935009,0,26.280993,158.78867,0,0,57.849998,0.56510133,5.0874629,3.1064167,7.6536751,206.01677,253.59094,0,0,0,5.6825762,166.40314,33.931049,5.6825762,214.224,489,20,78 O=C1C(c2ccccc2)=CC(=O)C(c2ccccc2)=C1,p-Benzoquinone 2 5-diphenyl- (8CI),NIST2DMolFile,4.48,844-51-9,41.285515,0,0,1,1,2,0,12,0,32,0,2,20,16,39.921799,1.2475562,0,0,18,0,0,12,0,0,2,0,0,1.6057717,-2.2781985,-0.63063431,0.680125,2.3315523,-2.2291713,-0.53336269,0.78792304,2.4064467,-1.9373038,-0.47515261,0.84498876,2.6756151,15.034484,2,0.090909094,12,34,4,22,0,2,0.090909094,18,0,13.949383,10.744699,9.9282036,11.949383,9.7540197,6.384316,5.9760675,8.5993195,0,0,0.74832928,11,0,-0.75364035,-0.38879389,0.073371284,2.3991957,-0.81499618,-0.26386139,0.15668866,2.5034986,-0.40335381,-0.21605732,0.19305076,2.7213504,3.2025247,4.5741448,4.5741448,4.7668734,4.7668734,-5.166832,0,10.262792,7.8791604,0,14,14,1,0,14.917356,6.8400002,3.4425001,9.5310955,4.2559366,2.1005864,2.028187,2,0,1,0,3.7479999,-4.9686999,7.8922372,0,1,18,1,3,2,0,0,0,0.5731377,-0.5731377,0.34171173,0.5,198.53609,0,0,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.88814801,0.11185201,0.11185201,0.11185201,0.88814801,0,215.45314,27.133842,27.133842,27.133842,215.45314,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,242.58698,0,0,0,242.58698,0,6,0,3,0,0,0.60000002,3.3053999,0,11.375222,47.724434,0,6.37115,0,0,218.08936,0,0,7.8852,47.724434,0,0,6.37115,6.37115,211.71822,11.375222,0,34.139999,0.49991596,5.4594316,3.1540179,8.3409376,242.58698,331.66681,27.133842,0,0,0,198.53609,16.917038,27.133842,260.29199,812,31,104 O=C(OCCO)C(=C)C,2-Propenoic acid 2-methyl- 2-hydroxyethyl ester,DSSTox2DMolFile,1.92,868-77-9,19.63393,1,1,0,0,2,0,0,0,19,1,3,9,5,27.226679,1.4329832,0,0,6,0,0,10,0,0,3,0,0,3.2012179,-2.3936307,-0.22797868,0.058881171,2.4110548,-2.5216491,-0.10086989,0.123,2.3458703,-2.1730833,0.040562734,0.19866638,2.6284771,13.80607,3,0.375,0,18,2,8,3,4,0.5,16,0,7.276021,5.3850307,4.1213202,4.5689139,4.1807394,2.6167045,1.6035534,1.9880339,0,0,0.83387703,6,0,-0.78963733,-0.35679936,-0.10111883,1.9801698,-0.90907782,-0.26986176,-0.037,1.9656904,-0.51550096,-0.13081995,-0.025022596,2.2068045,3.680465,5.5433998,4.2174997,0.5492937,0.5492937,-0.71157467,0,1.8562399,3.3460126,0,14,14,1,0,9,4.8395061,4.5,7.2997561,3.809427,3.4402561,3.0897653,3,1,1,0,0.071000002,-0.30935001,3.3839786,0,1,0,1,0,3,0,0,0,0.77254778,-0.77254778,0.37772113,0.38242987,61.02544,0,0,22.058474,22.058474,14.708499,0,0,0,0,0,13.566921,16.070677,0,0.55578804,0.19826007,0.19826007,0.44421196,0.80173993,0.24595188,83.083916,29.637598,29.637598,66.404572,119.85088,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,149.48848,0,0,0,149.48848,0,3,0,0,0,0,0.44444445,0.097999997,25.385227,7.7454643,34.862103,41.852516,0,3.185575,0,0,0,65.426811,3.2858801,34.862103,25.385227,0,3.185575,0,0,49.59798,65.426811,46.529999,0.71696228,4,2.4438426,5.9714723,149.48848,143.98166,13.566921,0,0,0,105.14239,17.212255,27.133842,130.14299,102,8,34 Brc1cscc1,Thiophene 3-bromo-,DSSTox2DMolFile,2.96,872-31-1,14.990379,1,1,0,0,0,0,5,0,9,0,0,6,6,15.774438,1.7527152,0,1,4,0,0,3,0,0,0,0,1,2.2980053,-1.8939089,-0.66793519,0.7311154,2.0218873,-1.6585075,-0.36309385,1.0445949,2.3103578,-1.5358897,-0.31585789,1.112486,2.4273958,6.8496208,0,0,5,9,0,6,1,0,0,4,0,4.4057775,5.4207568,2.2320509,2.6986706,2.8938468,3.3068776,0.91068363,1.3164966,0,0,1.2459123,3,0,-0.74885178,-0.40810132,0.12478957,1.633064,-0.52721739,-0.16142023,0.43334398,1.9350066,-0.39150599,-0.11491781,0.50761443,2.0400434,0.43003199,0.7862407,0.7862407,2.5130322,2.5130322,-2.4305241,0,2.4601989,3.0594304,0,14,14,1,0,4.1666665,1.6326531,0.97959185,6.2282014,2.6624937,1.7379224,2.7637579,0,0,1,0,2.3540001,-2.12902,3.3089802,0,1,5,1,1,0,0,0,0,0.18901394,-0.18901394,0.88660288,0.36473566,2.2522078,0,0,19.760618,0,0,0,15.808495,79.193962,0,0,0,0,0,1,0.81188077,0,0,0.18811923,0,117.01528,95.002457,0,0,22.012825,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,117.01528,0,0,0,117.01528,0,2,0,1,0,0,1,2.5106001,0,0,0,0,0,3.0551045,0,49.275204,0,77.231781,3.2019,0,0,3.0551045,0,0,49.275204,0,77.231781,0,0.91829586,3.5849626,1.4294733,4.7962174,117.01528,128.4312,0,0,0,0,117.01528,0,0,163.03799,26,2,26 C(C)c1sccc1,2-ethylthiophene,NIST2DMolFile,2.5699999,872-55-9,18.794344,1,1,0,0,0,0,5,0,15,0,0,7,7,19.093584,1.2729056,0,0,6,0,0,8,0,0,0,0,1,2.2080274,-2.3978069,-0.44528094,0.5403567,2.3494227,-2.2847099,-0.27351001,0.70579481,2.4884629,-2.1364996,-0.22073863,0.75091463,2.6411166,11.025656,1,0.14285715,5,15,0,7,2,1,0.14285715,10,0,5.112884,5.1639023,3.9391575,4.4057775,3.4318516,3.3354812,2.0160019,2.5236034,0,0,0.77973616,4,0,-0.78896254,-0.34906191,0.044101909,1.9530096,-0.69001812,-0.18326271,0.1845988,2.1425157,-0.51233685,-0.11343964,0.21336466,2.2696857,0.047815643,0.85889322,0.85889322,2.2640612,2.2640612,-2.1433718,0,2.3846011,3.3580582,0,14,14,1,0,5.1428571,2.34375,1.1851852,5.0940323,2.3172872,1.1694517,1.6863338,0,0,1,0,2.2090001,-1.55379,3.5133028,0,1,5,1,1,1,0,0,0,0.18222298,-0.18222298,0.90145063,0.44269896,45.216946,0,0,19.760618,0,0,0,31.616989,21.969158,0,0,0,0,0,1,0.45196077,0,0,0.5480392,0,118.56371,53.586147,0,0,64.977562,0,0.5,1,0,0,0,0,1,0,0,0,1,0,118.56371,0,0,0,118.56371,0,2,0,1,0,0,1,2.3104701,0,0,0,0,1.3584013,18.868406,0,51.102379,0,64.603706,3.3697,0,0,0,1.3584013,0,69.970787,0,64.603706,0,0.86312056,3.8073549,1.8374848,5.2397637,118.56371,133.54773,0,0,0,0,118.56371,0,0,112.196,43,4,30 Clc1c(C#N)cccc1,2-chlorobenzonitrile,NIST2DMolFile,3.28,873-32-5,18.267172,1,1,0,0,1,0,6,0,13,0,1,9,7,20.454231,1.5734024,0,0,7,1,0,4,0,1,0,0,0,2.3659635,-2.1170299,-0.66268367,0.68553585,2.1143527,-1.9469153,-0.45860192,0.84990603,2.2966428,-1.7967287,-0.43156445,0.92790461,2.4405932,5.4528279,0,0,6,13,0,9,1,1,0.11111111,6,1,6.6902347,5.3905082,3.809401,4.6902347,4.342535,2.8679037,2.0773504,3.0580783,0,0,0.84275687,5,0,-0.73660296,-0.40143979,0.065955184,1.8670477,-0.57151908,-0.22308698,0.25252181,2.0459471,-0.39856961,-0.18341994,0.32906446,2.183327,2.0244672,1.4918959,1.4918959,2.7344286,2.7344286,-2.7529387,0,4.5665116,3.6812518,0,14,14,1,0,7.1111112,3.2396693,1.704142,5.239367,2.2829952,1.1495185,1.3290499,1,0,1,0,2.1559999,-2.4700999,3.8323252,0,1,6,1,1,1,0,0,0,0.2723484,-0.2723484,0.3718296,0.70058739,63.233978,6.7282863,20.299505,0,0,0,0,0,29.581947,0,17.742489,0,0,0,1,0.34396207,0,0,0.65603793,0,137.58621,47.324436,0,0,90.261772,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.58621,0,0,0,137.58621,0,3,0,1,0,0,0,2.211684,0,0,0,47.661102,3.185575,0,3.5006065,70.572739,0,39.148643,3.6166999,0,31.059357,0,23.287928,0,70.572739,0,39.148643,23.790001,0.7642045,4.1699252,2.0751474,6.0174446,137.58621,158.45258,17.742489,0,0,0,99.544212,20.299505,17.742489,137.569,86,10,40 Oc1cc(C#N)ccc1,Benzonitrile 3-hydroxy-,NIST2DMolFile,2.9400001,873-62-1,17.555965,1,1,0,0,2,0,6,0,14,1,3,9,6,22.041843,1.5744175,0,0,7,0,0,5,0,1,1,0,0,2.296279,-2.1449964,-0.71378577,0.75269955,2.1286781,-1.9761248,-0.63508248,0.81045443,2.3235061,-1.8331041,-0.50289804,0.95855755,2.4407604,6.1260352,0,0,6,14,0,9,0,1,0.11111111,7,1,6.6902347,4.7038283,3.809401,4.6902347,4.3256984,2.5185809,2.0713673,3.0412414,0,0,0.77805269,5,0,-0.76365095,-0.47249347,0.17906623,1.9019376,-0.76173329,-0.35307434,0.17839423,2.0717652,-0.42917731,-0.21724704,0.32539976,2.1963997,2.6432147,3.7959061,1.8901463,1.470968,1.4684666,-1.7232138,0,4.5216732,3.4507027,-0.010985063,8.9544001,14,1.0623469,0.006585143,7.1111112,3.2396693,2,4.3408594,1.835263,1.0516084,0.88517988,2,1,1,0,1.295,-1.37386,3.5141044,0,1,6,1,1,1,0,0,0,0.38076314,-0.38076314,0.34551507,0.50117725,63.233978,2.2085397,28.758026,0,0,0,0,0,0,0,31.30941,0,0,0,1,0.24945758,0,0,0.7505424,0,125.50996,31.30941,0,0,94.200546,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.50996,0,0,0,125.50996,0,3,0,1,0,0,0,1.2638839,25.385227,0,0,47.661102,3.185575,0,0,70.572739,0,5.2434282,3.2821801,0,56.444584,0,25.03075,0,70.572739,0,0,44.02,0.7642045,4.1699252,2.1498685,6.0047355,125.50996,146.62631,17.742489,0,0,0,73.901039,20.299505,31.30941,119.123,88,9,40 Clc1cc(CO)ccc1,3-Chlorobenzyl alcohol,NIST2DMolFile,3.1500001,873-63-2,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.2859735,-2.2927818,-0.66791618,0.68578899,2.2614443,-2.1632857,-0.49571311,0.73475015,2.4177601,-2.016099,-0.46268961,0.92289883,2.5487525,8.0724487,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,5.5976148,4.0165076,4.6902347,4.3256984,3.058095,2.1749206,3.0412414,0,0,0.87056345,5,0,-0.78875625,-0.4067938,0.072741359,1.9962033,-0.77979934,-0.24544376,0.15179168,2.1725259,-0.49483243,-0.2005908,0.28287488,2.2950416,1.5631179,2.9245014,1.7183754,2.1863534,2.1863534,-2.0173965,0,3.2888346,3.6975243,0,14,14,1,0,7.1111112,3.2396693,2,6.310812,2.8272245,1.7172463,1.9824536,1,1,1,0,2.013,-1.89019,3.8671985,0,1,6,1,1,1,0,0,0,0.29911658,-0.29911658,0.69745767,0.71935737,49.634022,4.5197463,0,0,22.058474,0,0,15.808495,29.581947,0,0,13.566921,0,0,0.73643929,0.43617323,0.10036961,0.26356068,0.5638268,0.16319108,99.544212,58.957363,13.566921,35.625397,76.212242,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,0,1,0,0,0.11111111,2.0987,25.385227,0,0,0,3.185575,0,3.5006065,70.572739,0,60.074902,3.7579801,0,25.385227,0,6.6861815,0,91.498993,0,39.148643,20.23,0.7642045,4.1699252,2.1498685,6.0047355,135.1696,155.67963,0,0,0,0,121.60268,0,13.566921,142.58499,88,9,40 Clc1ccc(CO)cc1,Benzenemethanol 4-chloro- (9CI),NIST2DMolFile,3.25,873-76-7,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.2327912,-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 Brc1c(N)c(Br)cc(Cl)c1,Aniline 2 6-dibromo-4-chloro- (6CI 7CI 8CI),NIST2DMolFile,4.52,874-17-9,22.607172,0,0,1,1,0,0,6,0,14,1,1,10,9,27.793194,1.9852282,0,2,6,1,0,4,0,1,0,0,0,2.5427721,-2.1888788,-0.62801158,0.63723528,2.1561239,-2.3149891,-0.28109175,1.0163159,2.4017658,-1.8264514,-0.24495561,1.061389,2.5347517,6.7128282,0,0,6,14,0,10,1,0,0,8,0,7.7236147,8.7938662,3.1547005,3.7236147,4.6090608,4.4742832,1.6547005,2.2996597,0,0,1.3804287,5,0,-0.80321974,-0.38759544,0.036994226,1.9126331,-1.3342046,-0.11476419,0.47338146,2.1838362,-0.4051705,-0.070456766,0.50995672,2.2976193,1.9482975,3.3022003,0.62398607,3.4486358,3.4486358,-3.513773,0,3.715755,4.6522808,0,14,14,1,0,8.1000004,2.9387755,1.75,11.20836,4.2194171,2.5885468,4.7292743,1,2,1,0,3.4920001,-4.0208302,4.931026,1,1,6,1,1,0,0,0,0,0.27731284,-0.27731284,0.29722643,0.35833123,36.121407,11.219297,0,0,0,0,0,87.249695,47.324436,0,0,0,0,0,1,0.73976445,0,0,0.26023552,0,181.91484,134.57413,0,0,47.340702,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,181.91484,0,0,0,181.91484,0,3,0,1,0,0,0,3.4472001,32.897186,0,0,0,0,6.110209,3.5006065,35.286369,0,133.81358,5.12644,0,0,6.110209,3.5006065,2.7567475,68.183556,0,131.05682,26.02,0.72192812,4.321928,2.0634208,6.3502398,181.91484,203.80191,0,0,0,17.742489,164.17235,0,17.742489,285.366,110,13,48 Clc1c(C=O)ccc(Cl)c1,Benzaldehyde 2 4-dichloro-,DSSTox2DMolFile,4.04,874-42-0,20.149172,1,1,0,0,1,0,6,0,14,0,1,10,8,23.651484,1.6893917,0,0,7,2,0,4,0,0,1,0,0,2.4095986,-2.1307538,-0.62432188,0.6413824,2.161108,-2.015265,-0.37291798,0.91536409,2.3372316,-1.804764,-0.35631278,0.92913884,2.4935181,6.1708279,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,6.4854364,3.809401,4.5604777,4.736382,3.3963046,2.0267091,2.8745749,0,0,0.97935456,6,0,-0.71314085,-0.39167339,0.047336653,1.9257507,-0.77261704,-0.17262553,0.38465083,2.1139734,-0.38610196,-0.13825159,0.3810851,2.2543678,2.1723585,2.0058584,2.0058584,3.2780292,3.2780292,-3.1501968,0,4.4521165,4.0885139,0,14,14,1,0,8.1000004,3.4082839,1.9911112,7.6687832,3.2053838,1.8623857,2.4581394,1,0,1,0,3.052,-2.85957,4.2525563,0,1,6,1,1,1,0,0,0,0.44744501,-0.44744501,0.52519357,0.63273859,47.425484,11.248033,0,0,22.058474,0,0,0,59.163895,0,0,0,13.566921,0,0.76785648,0.47393122,0.088405274,0.23214352,0.52606881,0.14373824,117.83741,72.730812,13.566921,35.625397,80.731987,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,153.4628,0,0,0,153.4628,0,3,1,1,0,0,0.80000001,2.8059001,0,0,20.14522,0,27.047791,0,7.0012131,52.929554,0,78.297287,4.1849499,23.862217,0,0,10.186788,0,52.929554,0,98.442505,17.07,0.72192812,4.321928,2.2474968,6.3253284,153.4628,174.58641,13.566921,0,0,0,117.83741,22.058474,13.566921,175.01399,116,12,46 S(CCC)c1ccccc1,Benzene (propylthio)- (9CI),NIST2DMolFile,3.8599999,874-79-3,26.741516,0,0,1,1,0,0,6,0,22,0,0,10,10,26.55862,1.2072101,0,0,9,0,0,12,0,0,0,0,1,2.0467131,-2.5034101,-0.59471333,0.62607431,2.452817,-2.3954003,-0.44911084,0.78553039,2.5914929,-2.2365775,-0.41671801,0.84908146,2.7495162,15.398484,3,0.30000001,6,22,0,10,4,3,0.30000001,16,0,7.2342043,7.0257096,5.8009648,6.5270977,4.9318519,4.5961881,3.1177905,4.0236034,0,0,0.74110341,7,0,-0.77932417,-0.3872577,0.060715575,2.1169124,-0.75971574,-0.22490939,0.16445385,2.3036978,-0.51908499,-0.18418375,0.19305076,2.4301713,0.62933856,1.5602119,1.5602119,2.9006915,2.9006915,-2.7985368,0,3.3188634,4.6768289,0,14,14,1,0,8.1000004,4.7603307,3.1111112,7.3909326,4.2950253,2.7812586,3.1744239,0,0,1,0,3.4530001,-2.9352601,4.8466072,0,1,6,1,1,3,0,0,0,0.11366991,-0.11366991,0.54706436,1,128.44402,17.784555,0,0,0,0,0,0,0,19.760618,0,0,0,0,1,0.11904762,0,0,0.88095236,0,165.9892,19.760618,0,0,146.22858,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.9892,0,0,0,165.9892,0,4,0,1,0,0,1,3.1887,0,0,0,17.233564,0,1.5507339,0,88.215919,18.868406,65.545555,4.7458,0,0,1.5507339,0,0,107.08433,17.233564,65.545555,0,0.72192812,4.321928,2.5657051,6.2731547,165.9892,189.13016,0,0,0,0,165.9892,0,0,152.261,133,9,42 O=C(C)c1c(C)cc(O)cc1,1-(4-hydroxy-2-methylphenyl)ethanone,NIST2DMolFile,3.1900001,875-59-2,24.111931,1,1,0,0,2,0,6,0,21,1,3,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.4838595,-2.3104684,-0.46879241,0.38687176,2.320395,-2.2342219,-0.31489739,0.50327986,2.4317162,-2.0273721,-0.2409603,0.60994685,2.6139441,11.89007,1,0.090909094,6,21,1,11,1,1,0.090909094,14,0,8.4307213,6.5875125,5.7320509,6.4307213,5.1090608,3.4157648,2.9880338,3.9543605,0,0,0.77440882,6,0,-0.76488841,-0.39626348,-0.037534475,2.1725359,-0.77840006,-0.25804856,0.07327529,2.3025405,-0.48101532,-0.17609043,0.15638979,2.4575839,2.5076056,5.000432,3.0484107,2.0542955,1.9893563,-2.0120864,0,4.1704783,4.3303151,-0.1643178,7.7063565,14,1.5632405,0.10701568,9.090909,3.5999999,2.2145329,6.5231295,2.4867532,1.4780163,1.474674,2,1,1,0,1.784,-1.8091201,4.3522305,0,1,6,1,1,1,0,0,0,0.49834234,-0.49834234,0.34752485,0.5846113,79.042473,29.408449,8.458519,8.458519,0,0,0,2.2085397,0,0,13.566921,0,13.566921,0,0.91230762,0.18966012,0.087692395,0.087692395,0.81033987,0,141.14342,29.342381,13.566921,13.566921,125.36796,0,0.5,1,0,0,0,0,1,0,0,0,1,0,154.71034,0,0,0,154.71034,0,3,1,1,0,0,0,1.9032201,25.385227,5.6876111,0,0,30.233366,0,0,52.929554,0,71.895454,4.2848301,23.862217,25.385227,0,11.614578,0,52.929554,5.6876111,66.652031,37.299999,0.68403846,4.4594316,2.3280098,6.6127062,154.71034,180.90831,13.566921,0,0,0,119.11798,8.458519,27.133842,150.177,150,14,52 Cn1c(C)cc2c1cccc2,1 2-dimethylindole,Chemidplus3DMolFile,3.8399999,875-79-6,26.034723,1,1,0,0,0,0,9,0,22,0,0,11,10,26.834467,1.2197485,0,0,10,0,0,11,0,1,0,0,0,2.0908773,-2.3194075,-0.52662963,0.5555644,2.3026338,-2.2048588,-0.42615896,0.65432858,2.4530094,-2.0232248,-0.3971529,0.70761681,2.6283443,14.005277,0,0,10,23,0,12,1,0,0,13,0,7.8449349,6.8339648,6.3867512,7.2675848,5.2876935,3.7991278,2.9047005,4.0436769,0,0,0.69768155,5,0,-0.87179476,-0.33600664,0.018701788,2.2756498,-0.79054505,-0.21973452,0.11693393,2.4394598,-0.48545364,-0.18136394,0.15743957,2.5950639,0,2.6086111,2.6086111,2.7333457,2.7333457,-2.6583672,0,4.618412,4.6467514,0,14,14,1,0,7.6388888,2.8027682,1.2098299,5.2528858,1.8457205,0.76607758,0.88139629,1,0,1,0,2.961,-1.88218,4.6967578,0,1,10,1,2,0,0,0,0,0.32862267,-0.32862267,0.39591956,1,87.950562,36.108002,33.89946,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,157.95802,0,0,0,157.95802,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,157.95802,0,0,0,157.95802,0,3,0,2,0,0,1,2.8459201,0,1.8990928,0,0,2.7567475,0,0,92.933022,0,66.223206,4.7937002,0,1.8990928,0,2.7567475,4.7171016,88.215919,0,66.223206,4.9299998,0.71860999,4.5849624,2.1474566,6.6291604,157.95802,192.23241,0,0,0,0,157.95802,0,0,145.205,138,15,58 Cc1nc2c(cc(C)cc2)cc1,Quinoline 2 6-dimethyl-,DougDB3DMolFile,3.6800001,877-43-0,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,1.9685656,-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,-0.36470804,0.0024980893,2.2431524,-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 OCc1ccc(C(C)(C)C)cc1,Benzenemethanol 4-(1 1-dimethylethyl)-,NIST2DMolFile,3.48,877-65-6,30.830688,1,1,0,0,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,2.3861647,-2.6321368,-0.40447685,0.43370196,2.5772145,-2.5360715,-0.3355855,0.50449169,2.6803291,-2.3695476,-0.23209879,0.60992676,2.8458767,17.491312,1,0.083333336,6,28,0,12,2,2,0.16666667,22,0,9.1902342,7.9637213,7.5165076,8.1902342,5.5370235,4.2411485,3.9249206,4.8299165,0,0,0.70238084,7,0,-0.79482901,-0.35801333,-0.073234104,2.4243841,-0.77985859,-0.26386139,-0.0025513403,2.553808,-0.52184862,-0.16942176,0.096514858,2.6895258,1.3076195,3.4945242,2.2885675,3.5015275,3.5015275,-3.2630532,0,3.0649531,5.0803804,0,14,14,1,0,10.083333,3.8062284,2.7777777,8.1382713,3.0061793,2.1566947,2.0387585,1,1,1,0,2.8829999,-3.1754799,5.1436052,0,1,6,1,1,2,0,0,0,0.25118527,-0.25118527,0.83044034,0.85662705,90.433891,0,0,0,22.058474,0,0,65.44252,0,0,0,13.566921,0,0,0.81396836,0.41257805,0.070844874,0.18603164,0.58742195,0.11518677,155.8764,79.009438,13.566921,35.625397,112.49236,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,4,0,1,0,0,0.083333336,2.7428,25.385227,0,0,0,6.37115,0,0,70.572739,0,120.9043,5.1269798,0,25.385227,0,6.37115,0,91.498993,0,99.978043,20.23,0.65002245,4.5849624,2.5793397,6.8382902,191.5018,210.88274,0,0,0,0,177.93488,0,13.566921,164.248,201,15,58 Clc1c(Cl)c(Cl)cc([N+](=O)[O-])c1Cl,Benzene 1 2 3 4-tetrachloro-5-nitro-,DSSTox2DMolFile,4.7800002,879-39-0,22.650793,0,0,1,1,0,0,6,0,14,0,0,13,11,27.793194,1.9852282,0,0,6,4,0,1,0,1,2,0,0,2.7396185,-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,-0.41274381,0.0044768499,1.9875814,-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 Fc1c(F)c(F)c([N+](=O)[O-])c(F)c1F,Pentafluoronitrobenzene,NIST2DMolFile,5.4299998,880-78-4,16.049,1,1,0,0,0,0,6,0,14,0,0,14,12,24.183554,1.7273967,0,0,6,0,5,0,0,1,2,0,0,2.8979475,-1.9971054,-0.72289556,0.56863743,2.3180447,-2.059876,-0.34686387,0.94261378,2.2694371,-1.8611747,-0.4604629,0.80866843,2.4354162,7.2709999,1,0.071428575,6,14,1,14,1,1,0.071428575,7,0,11.041451,6.1535325,3,3.4641016,6.3747854,3.0336664,1.5,2,0,0,1.2645829,6,0,-0.66831589,-0.45887512,-0.0550173,2.0517645,-0.80924308,-0.16802721,0.40488279,2.056963,-0.49131489,-0.20209646,0.18818723,2.1938846,3.9098139,0,0,3.9343548,3.9343548,-3.7442319,0,4.9380388,3.6029739,0,14,14,1,0,12.071428,4.2448978,2.0204082,8.6195745,2.9440463,1.3701564,1.8126018,3,0,1,0,2.5940001,-3.6500101,3.2457626,1,1,6,1,1,1,0,0,0,1.5040361,-1.5040361,0.23039542,0.17165565,0,4.0280342,0,9.0208454,36.083382,0,6.6995511,0,0,0,59.543179,0,33.931049,0,0.4861964,0.62605792,0.22725838,0.5138036,0.37394208,0.28654522,72.592056,93.474228,33.931049,76.713982,55.831814,42.782932,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,149.30605,0,0,0,149.30605,0,4,1,1,0,0,0,2.2902999,0,7.0856161,45.605091,50.935009,0,0,0,0,0,77.557312,3.28864,7.0856161,74.800568,96.5401,0,2.7567475,0,0,0,45.82,0.59167278,4.8073549,2.34729,7.3631845,149.30605,168.48322,0,0,0,0,115.37499,33.931049,0,213.06099,268,25,70 O=[N+]([O-])c1c(C)ccc2c1cccc2,Naphthalene 2-methyl-1-nitro-,DSSTox2DMolFile,4.04,881-03-8,28.065138,0,0,1,1,0,0,10,0,23,0,0,14,12,35.458851,1.5416893,0,0,11,0,0,9,0,1,2,0,0,2.1210353,-2.2600036,-0.55869383,0.61469698,2.3127551,-2.1302783,-0.43447259,0.72481549,2.4593887,-1.9966261,-0.38654479,0.80077517,2.5888374,11.094863,1,0.06666667,11,24,1,15,1,1,0.06666667,12,0,10.129392,7.7278118,6.4641018,7.5520415,6.6983771,4.3267889,3.7380338,5.2103434,0,0,0.79998839,6,0,-0.74430931,-0.40411204,0.066830449,2.3193231,-0.8093791,-0.22663008,0.16444696,2.4818888,-0.49081597,-0.17955299,0.20223491,2.6097865,2.9129522,3.0153003,3.0153003,3.2488434,3.2488434,-3.4770608,0,6.476882,5.3712082,0,14,14,1,0,10.515555,4.2448978,2.0204082,7.0891247,2.7647715,1.281384,1.3999865,3,0,1,0,3.3570001,-4.21346,5.3814487,1,1,11,1,2,1,0,0,0,0.51661187,-0.51661187,0.54920435,0.5,128.6765,6.2365737,0,0,0,6.6995511,0,0,0,0,0,0,33.931049,0,0.7685442,0.1932912,0.1932912,0.23145579,0.80670881,0.038164586,134.91307,33.931049,33.931049,40.6306,141.61263,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,175.54367,0,0,0,175.54367,0,3,1,2,0,0,0,3.0564201,0,7.0856161,0,50.935009,3.185575,0,0,111.00504,0,36.082764,5.5339398,7.0856161,0,50.935009,3.185575,7.9026761,105.85911,0,33.326015,45.82,0.61744827,4.9068904,2.414731,7.3490701,175.54367,222.66072,0,0,0,0,141.61263,33.931049,0,187.198,272,22,72 O=CC(=C)CC,Butanal 2-methylene- (9CI),DSSTox2DMolFile,3.9100001,922-63-4,14.936344,1,1,0,0,1,0,0,0,14,0,1,6,4,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.8789423,-2.4044383,-0.12897146,0.051382933,2.3748236,-2.2748482,-0.016122403,0.13082559,2.5136712,-2.1542051,0.056430556,0.17025007,2.6372488,9.7036562,2,0.40000001,0,13,2,5,2,2,0.40000001,11,0,4.9915638,3.8998122,3.4915638,3.9915638,2.8080604,1.938591,1.7028887,2.1009536,0,0,0.70608479,4,0,-0.7664085,-0.25689086,-0.11372767,1.8722372,-0.80498868,-0.16785932,-0.037,1.9782802,-0.51191145,-0.088567622,-0.02434035,2.123915,1.6556699,2.463655,2.463655,1.4087235,1.4087235,-1.0814246,0,1.611331,2.4985487,0,14,14,1,0,6,3.2,3,4.2896795,2.1016474,1.804624,1.5025655,1,0,1,0,1.226,-0.65148997,2.6195948,1,1,0,1,0,2,0,0,0,0.28472108,-0.28472108,0.80746508,0.99569833,47.425484,0,0,0,22.058474,0,0,29.408449,0,0,0,0,13.566921,0,0.68321532,0.38214144,0.12063847,0.31678471,0.61785853,0.19614623,76.833931,42.975372,13.566921,35.625397,69.483955,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.1515,0,0,44.007435,0,0,3.185575,0,0,18.868406,65.426811,2.5495,23.862217,0,0,3.185575,0,18.868406,0,85.572029,17.07,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,84.117996,31,4,20 O=C(OC)C#C,methyl prop-2-ynoate,NIH3DMolFile,4.77,922-67-8,11.311172,1,1,0,0,1,0,0,0,10,0,1,6,3,15.219281,1.5219281,0,0,4,0,0,4,0,0,2,0,0,2.8937614,-2.1347907,-0.23658761,0.052991692,2.1404822,-2.2272158,-0.11475435,0.123,2.0426259,-1.9125684,0.038423594,0.23078471,2.3606794,7.2468281,0,0,0,9,1,5,1,2,0.40000001,7,1,4.9915638,3.3938468,2.5773504,3.284457,2.8080604,1.3551717,0.53867513,1.115355,0,0,0.80165303,4,0,-0.73899555,-0.4124119,-0.10700831,1.5265739,-0.85172284,-0.28376767,-0.037,1.4380151,-0.48211837,-0.13748328,0.020684872,1.7636306,2.2102847,3.1675444,3.1675444,0.76281059,0.76281059,-0.76269054,0,2.2305551,2.1375735,0,14,14,1,0,6,3.2,3,3.8182549,1.810943,1.5011485,1.1524404,2,0,1,0,0.36500001,-0.91736001,2.2285328,0,1,0,1,0,1,0,0,0,0.54230732,-0.54230732,0.62859625,0.53286022,15.808495,0,0,35.658428,0,0,14.708499,29.408449,0,0,0,13.566921,2.503756,0,0.72433567,0.40731996,0.14393213,0.27566433,0.59268004,0.1317322,80.875374,45.479126,16.070677,30.779177,66.175423,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,111.65455,0,0,0,111.65455,0,2,0,0,0,0,0.33333334,-0.20739201,0,7.7454643,34.862103,17.030573,31.488184,35.383869,0,0,0,0,2.0848999,34.862103,0,0,17.030573,0,0,39.233646,35.383869,26.299999,0.85240519,3.321928,1.8256052,4.7600174,111.65455,99.846184,13.566921,0,0,0,80.875374,17.212255,13.566921,84.073997,31,4,20 OC(C=C)CC=C,Hexa-1 5-dien-3-ol,DSSTox2DMolFile,3.25,924-41-4,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.8763349,-2.4593911,-0.61319393,0.67203343,2.4333208,-2.4547768,-0.54101485,0.70481569,2.4748869,-2.2045159,-0.48066601,0.80374902,2.6854327,10.93207,3,0.5,0,16,2,6,3,3,0.5,14,0,5.6986704,4.3005848,3.8533711,4.6986704,3.3080604,2.2245255,1.9663265,2.73071,1,1,0.6976012,5,0,-0.79267472,-0.37604386,0.099371955,1.9799345,-0.87397683,-0.27360806,0.12053477,2.0560791,-0.5088228,-0.20897232,0.20623633,2.2274327,1.3302828,2.9129238,1.7635369,1.1968107,1.1968107,-0.88132882,0,1.3862938,2.9227188,0,14,14,1,0,7,4.1666665,3.8399999,5.4054718,3.055161,2.6545997,2.3592267,1,1,1,0,1.1289999,-0.57582998,3.0738294,0,1,0,1,0,3,0,0,0,0.2482322,-0.2482322,0.71840036,0.87798661,15.808495,15.808495,0,8.458519,0,0,0,74.625397,0,0,0,13.566921,0,0,0.89422977,0.68756384,0.10577026,0.10577026,0.31243619,0,114.7009,88.192314,13.566921,13.566921,40.075508,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,1.1094,25.385227,0,6.4686494,0,0,0,0,35.286369,18.868406,64.201584,3.1017799,0,25.385227,0,6.4686494,0,54.154774,0,64.201584,20.23,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,50,5,24 O=C(OC)/C=C(\C)/C,methyl 3-methylbut-2-enoate,Smiles,1.9400001,924-50-5,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,3.1767609,-2.3546908,-0.087025687,0.052972075,2.3173635,-2.276571,0.04868852,0.12793601,2.4591484,-2.0878749,0.085235611,0.14352262,2.5915318,13.80607,1,0.14285715,0,17,2,7,2,2,0.2857143,15,0,6.5689139,5.393847,4.5773501,4.8618073,3.6639025,2.3938468,1.5773503,1.9711971,0,0,0.76013976,5,0,-0.76709658,-0.29033476,-0.10702793,1.9524838,-0.84407443,-0.15290637,-0.037,2.0314717,-0.48498574,-0.082092732,-0.039031379,2.1994083,2.4193227,3.5882018,3.5882018,1.7070918,1.7070918,-1.3630824,0,1.8564475,3.1659434,0,14,14,1,0,8,3.9375,5,6.2972159,2.9778559,3.6498773,2.3440254,2,0,1,0,0.87300003,-1.15574,3.247108,0,1,1,1,0,1,0,0,0,0.59281349,-0.59281349,0.49821874,0.498173,58.816898,15.808495,0,35.658428,0,14.708499,0,2.2085397,0,0,0,0,16.070677,0,0.78516895,0.12758443,0.11216936,0.21483105,0.8724156,0.1026617,112.49236,18.279217,16.070677,30.779177,124.99232,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.625,1.1256,0,7.7454643,34.862103,0,0,38.569443,0,17.643185,0,66.652031,3.1447001,34.862103,0,0,3.185575,0,17.643185,7.7454643,102.0359,26.299999,0.75787848,3.8073549,2.2083943,5.6321611,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,114.144,71,6,30 O=C(OCCC)C=C,propyl prop-2-enoate,NIH3DMolFile,3.53,925-60-0,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.9071975,-2.4913864,-0.35846424,0.24468258,2.4667003,-2.4555037,-0.2469478,0.28898099,2.5371051,-2.2614787,-0.11797142,0.3323431,2.6960316,13.80607,3,0.42857143,0,17,2,7,3,4,0.5714286,15,0,6.4057775,5.0151672,4.1986704,4.6986704,3.8080604,2.6009536,1.9040302,2.3224618,0,0,0.76013976,6,0,-0.77259547,-0.38601732,-0.038219821,1.968022,-0.84410387,-0.27660224,0.0071402611,2.012074,-0.52345705,-0.1609018,0.0386732,2.1879945,2.4370542,3.6033466,3.6033466,1.1906374,1.1906374,-1.1480045,0,1.8564959,3.1659498,0,14,14,1,0,8,5.1428571,5,6.2972159,3.8894446,3.6498773,3.061584,2,0,1,0,1.676,-1.0239201,3.2612576,0,1,0,1,0,3,0,0,0,0.55720276,-0.55720276,0.53106004,0.53489202,74.625397,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.625,1.1256,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,18.868406,65.426811,3.1447001,34.862103,0,0,0,0,36.511589,28.671722,65.426811,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,114.144,76,6,28 S=C(NCCC)N,propylthiourea,Chemidplus3DMolFile,2.3099999,927-67-3,18.80793,1,1,0,0,1,0,0,0,17,2,3,7,3,26.267588,1.5451522,0,0,4,0,0,10,0,2,0,0,1,2.7140133,-2.5544024,-0.21744286,0.37220147,2.4697332,-2.7023659,-0.12014975,0.54296219,2.5299482,-2.2840602,0.030084822,0.58817041,2.7398257,12.07207,2,0.33333334,0,16,1,6,3,3,0.5,15,0,5.6986704,5.2163086,2.9142137,2.9915638,3.2700555,2.7117078,1.2071068,1.2071068,0,0,0.86626935,5,0,-0.84654337,-0.266009,0.066074811,1.9704913,-1.3709008,-0.24702765,0.16408692,1.9938445,-0.52234751,-0.060586665,0.18256159,2.2422347,3.8415008,5.2138333,1.075066,0.027369702,0.027369702,-0.65351754,0,1.235855,3.2985671,0,14,14,1,0,7,4.1666665,6,6.6075521,3.8896852,5.5324917,3.6716139,2,3,1,0,0.345,-1.27437,3.3353641,0,1,0,1,0,2,0,0,0,0.29288426,-0.29288426,0.42237133,0.65523183,45.216946,33.466129,31.384512,0,0,0,0,0,0,17.742489,5.6825762,0,0,0,1,0.17547831,0,0,0.82452166,0,133.49265,23.425066,0,0,110.06759,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,133.49265,0,0,0,133.49265,0,3,0,0,0,0,0.85714287,0.2296,50.90794,0.28452146,0,18.439579,0,0,0,0,18.868406,78.518044,3.5080099,0,0,18.01075,0,32.897186,18.868406,18.7241,78.518044,70.139999,0.80309099,3.5849626,2.2125823,5.195847,133.49265,124.81568,31.384512,0,0,23.425066,65.516449,13.166624,54.809578,118.204,52,4,24 ClCCCCO,1-Butanol 4-chloro-,NIST2DMolFile,2.2409999,928-51-8,16.023136,1,1,0,0,1,0,0,0,15,1,2,6,5,22.074034,1.4716023,0,0,4,1,0,9,0,0,1,0,0,2.3390923,-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 OCCCCC#C,5-Hexyn-1-ol,NIST2DMolFile,1.705,928-90-5,18.02993,1,0,0,1,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.4688981,-2.5614059,-0.47351614,0.51971251,2.5330613,-2.4977946,-0.44839025,0.4294596,2.6340156,-2.3276117,-0.35245588,0.64855278,2.7662618,10.93207,3,0.5,0,16,0,6,5,4,0.66666669,15,1,5.5355339,4.3529911,3.9057775,4.5355339,3.4142137,2.4584563,2.1422286,2.7071068,0,0,0.6976012,6,0,-0.80192411,-0.33781767,0.076272435,2.0296869,-0.87369215,-0.26453775,-0.012522054,2.1135411,-0.5273447,-0.19113052,0.17381552,2.247216,1.3274726,3.7221088,2.612936,1.0806681,1.0806681,-0.7091527,0,1.0986123,2.8840919,0,14,14,1,0,7,6,6,5.6331449,4.6244965,4.4040761,3.7214942,1,1,1,0,0.87400001,-0.90556002,3.064527,0,1,0,1,0,4,0,0,0,0.3124986,-0.3124986,0.58283734,0.70536494,31.616989,15.808495,0,22.058474,0,0,0,29.408449,15.808495,0,0,13.566921,0,0,0.89422977,0.45829004,0.10577026,0.10577026,0.54170996,0,114.7009,58.783867,13.566921,13.566921,69.483955,0,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,0.78220803,25.385227,0,0,37.956833,31.488184,0,0,0,56.605217,0,2.97698,0,25.385227,0,17.030573,0,56.605217,52.41444,0,20.23,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,56,4,22 OCCC/C=C/C,4-Hexen-1-ol (4E)-,NIST2DMolFile,2.2460001,928-92-7,19.363516,1,1,0,0,1,0,0,0,19,1,2,7,6,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.4772515,-2.525588,-0.58622688,0.62398171,2.4854844,-2.471329,-0.47435343,0.58260274,2.5843434,-2.2811894,-0.44565654,0.76640701,2.7295468,13.118484,3,0.5,0,18,1,6,4,3,0.5,17,0,5.5355339,4.7232347,4.276021,4.5355339,3.4142137,2.6351597,2.3189318,2.7071068,0,0,0.6976012,6,0,-0.80160809,-0.35968491,0.06842456,2.0515177,-0.87366569,-0.23183703,-0.00028266903,2.1621189,-0.52365094,-0.1876882,0.18200962,2.2839673,1.3297303,2.7024741,1.5985242,1.4189147,1.4189147,-0.94050479,0,0.69314718,2.99948,0,14,14,1,0,7,6,6,6.1685228,5.1585608,5.0180516,4.5458145,1,1,1,0,0.89600003,-0.92522001,3.1610007,0,1,1,1,0,3,0,0,0,0.28138301,-0.28138301,0.64840418,0.78332502,61.02544,0,0,22.058474,0,0,0,31.616989,0,0,0,13.566921,0,0,0.89422977,0.35226223,0.10577026,0.10577026,0.64773774,0,114.7009,45.18391,13.566921,13.566921,83.083916,0,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,1.335,25.385227,0,0,20.926258,0,0,0,35.286369,37.736813,33.326015,3.11338,0,25.385227,0,0,0,73.023178,20.926258,33.326015,20.23,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,100.161,56,4,22 OC/C=C/CCC,2-Hexen-1-ol (2E)-,DougDB3DMolFile,2.5280001,928-95-0,19.363516,1,1,0,0,1,0,0,0,19,1,2,7,6,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.486094,-2.5239618,-0.54697794,0.61111808,2.4594891,-2.3731019,-0.46382603,0.57123679,2.626441,-2.2699101,-0.42473507,0.73325026,2.7178228,13.118484,3,0.5,0,18,1,6,3,3,0.5,17,0,5.5355339,4.7232347,4.276021,4.5355339,3.4142137,2.6731644,2.3569367,2.7071068,0,0,0.6976012,6,0,-0.79329783,-0.33934525,0.069006175,2.040942,-0.87301928,-0.23223114,-0.0003146535,2.1681864,-0.52446449,-0.1846121,0.1727165,2.2774613,1.3184055,2.6241658,1.4621174,1.9501855,1.9501855,-1.167394,0,0.69314688,2.99948,0,14,14,1,0,7,6,6,6.1685228,5.1585608,5.0180516,4.5458145,1,1,1,0,1.283,-1.24507,3.158736,0,1,1,1,0,3,0,0,0,0.24330658,-0.24330658,0.85501432,0.88445276,76.833931,0,0,0,22.058474,0,0,15.808495,0,0,0,13.566921,0,0,0.72225773,0.22901624,0.10577026,0.27774227,0.77098376,0.17197201,92.642426,29.375416,13.566921,35.625397,98.89241,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,1.335,25.385227,0,0,20.926258,0,0,0,35.286369,37.736813,33.326015,3.11338,0,25.385227,0,0,0,73.023178,20.926258,33.326015,20.23,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,100.161,56,4,22 OCC/C=C\CC,3-Hexen-1-ol (3Z)-,DSSTox2DMolFile,2.191,928-96-1,19.363516,1,1,0,0,1,0,0,0,19,1,2,7,6,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.486094,-2.4667559,-0.56580919,0.6106649,2.4164469,-2.417861,-0.4600741,0.58168238,2.5433314,-2.209655,-0.43184662,0.74634033,2.6740608,13.118484,3,0.5,0,18,1,6,3,3,0.5,17,0,5.5355339,4.7232347,4.276021,4.5355339,3.4142137,2.6731644,2.3569367,2.7071068,0,0,0.6976012,6,0,-0.7998209,-0.35052726,0.065326899,2.0272365,-0.87363929,-0.22817221,-0.00028278455,2.1440053,-0.51847857,-0.1851242,0.17505711,2.2658019,1.3257767,2.6707306,1.5503887,1.6819166,1.6819166,-1.051051,0,0.69314712,2.99948,0,14,14,1,0,7,6,6,6.1685228,5.1585608,5.0180516,4.5458145,1,1,1,0,0.92900002,-0.92522001,3.158736,0,1,1,1,0,3,0,0,0,0.27866203,-0.27866203,0.6701318,0.78966475,45.216946,15.808495,0,22.058474,0,0,0,31.616989,0,0,0,13.566921,0,0,0.89422977,0.35226223,0.10577026,0.10577026,0.64773774,0,114.7009,45.18391,13.566921,13.566921,83.083916,0,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,1.335,25.385227,0,0,20.926258,0,0,0,35.286369,37.736813,33.326015,3.11338,0,25.385227,0,0,0,73.023178,20.926258,33.326015,20.23,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,100.161,56,4,22 O=C1C=CCC1,cyclopent-2-en-1-one,NIST2DMolFile,3.6400001,930-30-3,13.602758,1,1,0,0,1,0,0,0,12,0,1,6,4,15.900134,1.3250113,0,0,5,0,0,6,0,0,1,0,0,2.2811158,-2.3437893,-0.58936858,0.47148767,2.4925859,-2.2610507,-0.50564027,0.49382699,2.581012,-2.1122534,-0.38494626,0.64968276,2.7574594,7.517242,0,0,0,12,2,6,0,0,0,10,0,4.4057775,3.4771624,3.0689142,3.4057775,2.8938468,2.0879343,1.8838102,2.3164966,0,0,0.76269156,3,0,-0.76201355,-0.40994394,0.028146764,1.9478086,-0.8116098,-0.28737256,0.052422646,2.0268688,-0.50545973,-0.21108203,0.17451994,2.2034845,1.6815467,2.422986,2.422986,0.62093276,0.62093276,-0.84049571,0,1.6112655,2.3287098,0,14,14,1,0,4.1666665,1.6326531,0.97959185,2.9789441,1.0722691,0.58926499,0.53237158,1,0,1,0,0.31299999,-0.34039,2.4320238,0,1,5,1,1,0,0,0,0,0.31408733,-0.31408733,0.55125809,0.92756712,31.616989,15.808495,0,8.458519,0,0,0,15.808495,0,0,0,0,13.566921,0,0.84087479,0.34454158,0.15912518,0.15912518,0.65545839,0,71.692497,29.375416,13.566921,13.566921,55.884003,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,85.259422,0,0,0,85.259422,0,2,1,1,0,0,1,0.90549999,0,5.6876111,23.862217,0,0,0,0,35.286369,37.736813,0,2.3381,23.862217,0,0,0,0,73.023178,5.6876111,0,17.07,0.91829586,3.5849626,1.4294733,4.7962174,85.259422,99.717896,13.566921,0,0,0,63.233978,8.458519,13.566921,82.101997,26,2,26 O=C(C)c1n(C)ccc1,Ethanone 1-(1-methyl-1H-pyrrol-2-yl)-,DSSTox2DMolFile,2.3099999,932-16-1,20.223137,1,1,0,0,1,0,5,0,18,0,1,9,6,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.4502096,-2.2825987,-0.46150887,0.31981215,2.3141067,-2.246105,-0.34750813,0.43524516,2.3710096,-1.9957848,-0.23904896,0.55092347,2.6044834,12.776863,1,0.11111111,5,18,1,9,1,1,0.11111111,12,0,6.8533711,5.5875125,4.7320509,5.276021,4.2152143,2.8384852,1.7053418,2.3189318,0,0,0.75190699,4,0,-0.86886412,-0.36897501,-0.049969088,2.0818782,-0.81243646,-0.25928667,0.044222932,2.1575179,-0.48666179,-0.17908493,0.12568074,2.3630879,1.7632461,3.4876137,3.4876137,1.6049849,1.6049849,-1.6739013,0,3.3110952,3.6278183,0,14,14,1,0,7.1111112,2.7222223,1.4693878,4.8594098,1.7583466,0.89771277,0.94939184,2,0,1,0,1.045,-0.1873,3.6739023,0,1,5,1,1,1,0,0,0,0.61159188,-0.61159188,0.30922106,0.5261699,31.616989,56.407505,33.89946,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90575218,0.094247848,0.094247848,0.094247848,0.90575218,0,130.38248,13.566921,13.566921,13.566921,130.38248,0,0.5,1,0,0,0,0,1,0,0,0,1,0,143.9494,0,0,0,143.9494,0,2,1,1,0,0,1,1.5869,0,7.5867038,0,0,26.618963,0,0,52.500725,0,66.223206,3.56985,23.862217,1.8990928,0,2.7567475,0,52.500725,5.6876111,66.223206,22,0.7642045,4.1699252,1.9591479,6.0257225,143.9494,151.72488,13.566921,0,0,0,121.92396,8.458519,13.566921,123.155,84,9,42 O=C(C)c1cn(C)cc1,Ketone methyl 1-methylpyrrol-3-yl (7CI 8CI),NIST2DMolFile,2,932-62-7,20.223137,1,1,0,0,1,0,5,0,18,0,1,9,6,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.3544705,-2.2553775,-0.32471713,0.25878856,2.3005614,-2.1857183,-0.23259917,0.32263747,2.3667362,-1.9615073,-0.10052237,0.3946104,2.5933852,12.776863,1,0.11111111,5,18,1,9,1,1,0.11111111,12,0,6.8533711,5.5875125,4.7320509,5.276021,4.1983771,2.8284192,1.6606836,2.2271802,0,0,0.75190699,5,0,-0.88063699,-0.3493095,-0.039987959,2.0677538,-0.80036801,-0.24191684,0.039277431,2.1488662,-0.4860422,-0.12340052,0.070638075,2.3502517,1.8446858,3.7796907,3.7796907,1.4899004,1.4899004,-1.5956112,0,3.2993615,3.6262429,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.8594098,1.7583466,1.0411344,0.94939184,2,0,1,0,1.0829999,-0.03438,3.6704071,0,1,5,1,1,1,0,0,0,0.61410975,-0.61410975,0.28492317,0.52569669,15.808495,72.216003,33.89946,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90575218,0.094247848,0.094247848,0.094247848,0.90575218,0,130.38248,13.566921,13.566921,13.566921,130.38248,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.9494,0,0,0,143.9494,0,3,1,1,0,0,0.66666669,1.5869,0,7.5867038,0,0,27.047791,0,0,52.071899,0,66.223206,3.56985,23.862217,1.8990928,0,3.185575,0,52.071899,5.6876111,66.223206,22,0.7642045,4.1699252,2.1377439,6.0031919,143.9494,151.72488,13.566921,0,0,0,121.92396,8.458519,13.566921,123.155,87,8,42 Clc1c(O)c(Cl)c(Cl)cc1Cl,Phenol 2 3 5 6-tetrachloro-,DSSTox2DMolFile,5.2199998,935-95-5,21.415586,0,0,1,1,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,4,0,2,0,0,1,0,0,2.6751878,-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,-0.056739286,0.55015814,2.2386465,1.9374835,2.1947494,0.33682337,4.0649934,4.1034231,-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(NN)c1c(O)cccc1,2-hydroxybenzohydrazide,Chemidplus3DMolFile,3.1800001,936-02-7,21.458344,1,1,0,0,3,0,6,0,19,3,6,11,6,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4459701,-2.2641726,-0.58477169,0.65359169,2.2292719,-2.6696491,-0.5745483,0.69558889,2.3321595,-1.936234,-0.43745893,0.76974261,2.5392382,8.3836555,1,0.090909094,6,19,1,11,1,2,0.18181819,12,0,8.2675848,5.7422132,3.809401,4.5604777,5.2532187,3.0437562,2.0773504,2.9831634,0,0,0.87169468,6,0,-0.86424989,-0.47432971,0.12829156,2.0567291,-1.4448844,-0.35990325,0.17194645,2.1499398,-0.47275841,-0.23401113,0.19007777,2.3449717,4.0638218,9.4466562,1.4812375,-0.056008454,-0.11245044,-0.81790638,0,4.5522108,4.1366611,-0.14670081,7.7646689,14,1.5173424,0.094579399,9.090909,4.1326532,2.2145329,6.1692924,2.6813617,1.3794875,1.5038276,4,4,1,0,0.125,-1.25498,4.0565948,1,1,6,1,1,1,0,0,0,0.57260984,-0.57260984,0.51480979,0.46097687,84.714935,2.2085397,8.458519,0,0,12.949531,0,0,0,9.4210396,13.566921,0,13.566921,0,0.81698453,0.25230029,0.093638331,0.18301547,0.74769974,0.089377128,118.36995,36.554882,13.566921,26.516451,108.33152,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,144.8864,0,0,0,144.8864,0,3,1,1,0,0,0.81818181,-0.0043000001,76.048119,5.2587838,0,0,27.047791,0,0,70.572739,0,5.2434282,3.9760399,23.862217,25.385227,17.888229,8.4290028,32.774666,70.572739,5.2587838,0,75.349998,0.68403846,4.4594316,2.3361123,6.6155171,144.8864,165.29755,13.566921,0,0,9.4210396,73.901039,12.949531,58.035835,152.153,152,14,50 O=C(NN)Cc1ccccc1,Acetic acid phenyl- hydrazide (8CI),NIST2DMolFile,2.52,937-39-3,23.749929,1,1,0,0,2,0,6,0,21,2,4,11,7,33.019386,1.5723517,0,0,8,0,0,10,0,2,1,0,0,2.1631775,-2.3546207,-0.56606084,0.6210171,2.3563378,-2.7004986,-0.52757359,0.72122848,2.3584592,-2.0652509,-0.42777756,0.76232201,2.6314723,10.57007,2,0.18181819,6,21,1,11,2,3,0.27272728,14,0,8.1044483,6.0794568,4.5938582,5.3973413,5.3256984,3.3605897,2.6177905,3.6329932,0,0,0.79267532,7,0,-0.86696202,-0.41819888,0.078651287,2.1241786,-1.4449271,-0.32637757,0.14712426,2.1873083,-0.47245392,-0.2220539,0.17210416,2.4062819,3.2973018,7.9744253,2.1211727,0.40938023,0.40938023,-1.1641221,0,4.1583734,4.3580689,0,14,14,1,0,9.090909,4.7928996,3.2653062,6.1692924,3.1097448,2.0340402,1.7440841,3,3,1,0,0.523,-1.6784,4.3913207,1,1,6,1,1,2,0,0,0,0.41212457,-0.41212457,0.66434985,0.65191066,21.480953,0,15.808495,0,0,12.949531,0,81.251015,0,9.4210396,0,0,13.566921,0,0.82834798,0.67478222,0.087824315,0.17165202,0.32521778,0.083827697,127.9615,104.23898,13.566921,26.516451,50.238979,12.949531,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,154.47795,0,0,0,154.47795,0,4,1,1,0,0,0.72727275,0.21897,50.662895,5.2587838,23.862217,0,3.185575,18.868406,0,88.215919,0,0,4.2476101,23.862217,0,17.888229,3.185575,32.774666,107.08433,5.2587838,0,55.119999,0.68403846,4.4594316,2.5838199,6.5752826,154.47795,176.74449,13.566921,0,0,9.4210396,97.059509,12.949531,44.468914,150.181,168,11,48 c1(-c2ccccc2)ccncc1,Pyridine 4-phenyl-,DSSTox2DMolFile,3.6600001,939-23-1,26.461138,1,1,0,0,1,0,12,0,21,0,1,12,11,25.655594,1.2216949,0,0,11,0,0,9,0,1,0,0,0,1.829927,-2.2276511,-0.63126171,0.70587057,2.1755261,-2.0317278,-0.53807992,0.80591482,2.3839235,-1.8827261,-0.49986199,0.85431087,2.5264349,11.158863,1,0.07692308,12,22,0,13,0,1,0.07692308,10,0,8.2257681,6.6433659,6.1961522,7.5186615,5.9663267,3.9210982,3.4047005,4.9663267,0,0,0.70182788,7,0,-0.75504094,-0.37211183,0.085274696,2.1473691,-0.72423261,-0.26386139,0.16445385,2.3294854,-0.4058699,-0.21605732,0.19305076,2.468986,2.085372,2.8959701,2.8959701,2.7638166,2.7828393,-3.0276976,0,6.3182149,4.9897099,0.043516431,14,8.3420238,1.1959764,0.026524363,8.5917158,4.296875,2.25,5.4375386,2.5908749,1.30536,1.1739986,1,0,1,0,2.6340001,-2.5531199,5.0791006,0,1,12,1,2,1,0,0,0,0.24231824,-0.24231824,0.40807402,1,115.07654,40.59901,0,0,0,0,0,15.808495,0,0,0,5.6825762,0,0,0.96478283,0.035217166,0.035217166,0.035217166,0.96478283,0,155.67555,5.6825762,5.6825762,5.6825762,155.67555,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,4,0,2,0,0,0.75,2.7486,0,16.78553,0,0,0,0,0,164.30215,0,0,4.9672999,0,16.78553,0,0,6.37115,157.931,0,0,12.89,0.68129086,4.7004399,2.5500309,6.8458409,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,155.2,198,14,58 Clc1c([N+](=O)[O-])cc(C#N)cc1,Benzonitrile 4-chloro-3-nitro-,DougDB3DMolFile,4.71,939-80-0,20.304379,1,1,0,0,1,0,6,0,15,0,1,12,8,30.196987,2.0131326,0,0,7,1,0,3,0,2,2,0,0,2.5119853,-2.0870662,-0.64755142,0.68777847,2.2267599,-1.9966023,-0.48520818,0.81650853,2.355511,-1.8378155,-0.41163409,0.92024118,2.4726729,5.6156211,1,0.083333336,6,15,1,12,1,2,0.16666667,7,1,9.1378279,6.5768681,3.7320509,4.5604777,5.6470656,3.3673425,1.9880339,2.8745749,0,0,0.96889746,6,0,-0.69838423,-0.45296243,0.11765818,2.0058057,-0.80913621,-0.23512834,0.27785441,2.1405761,-0.49089494,-0.16688594,0.38179693,2.2667353,4.8492951,2.2713585,2.2713585,2.8836684,2.8836684,-3.2941186,0,5.7612495,4.3639641,0,14,14,1,0,10.083333,4.296875,2.4930749,7.3230782,3.0193901,1.7066774,1.8426024,4,0,1,0,2.128,-3.26033,4.3489461,1,1,6,1,1,2,0,0,0,0.78321993,-0.78321993,0.38171011,0.32976076,31.616989,22.045069,24.819252,0,0,6.6995511,0,0,29.581947,0,17.742489,0,33.931049,0,0.75587904,0.48820758,0.20386802,0.24412096,0.51179242,0.040252935,125.80575,81.255486,33.931049,40.6306,85.180862,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,166.43634,0,0,0,166.43634,0,3,1,1,0,0,0,2.119884,0,7.0856161,0,98.596107,3.185575,0,3.5006065,52.929554,0,41.905392,4.2821398,7.0856161,31.059357,50.935009,23.287928,2.7567475,52.929554,0,39.148643,69.610001,0.65002245,4.5849624,2.4315839,6.8728976,166.43634,185.30547,17.742489,0,0,0,94.463303,54.230553,17.742489,182.56599,193,16,56 O=C(OCC=C)C=C,Acrylic acid allyl ester (8CI),DSSTox2DMolFile,3.6800001,999-55-3,17.498344,1,1,0,0,1,0,0,0,16,0,1,8,5,22.490225,1.4056391,0,0,6,0,0,8,0,0,2,0,0,2.9191263,-2.2613826,-0.5988642,0.61295372,2.2554278,-2.3055692,-0.54170036,0.61361176,2.2314754,-2.0027251,-0.43632054,0.7686817,2.5122819,11.619656,3,0.42857143,0,15,3,7,2,4,0.5714286,12,0,6.4057775,4.5925174,3.7760208,4.6986704,3.8080604,2.2103434,1.51342,2.3224618,0,0,0.76013976,6,0,-0.754107,-0.41441724,0.090478405,1.8187877,-0.84378493,-0.30032322,0.094614074,1.8394569,-0.47497237,-0.22011971,0.21770903,2.0723307,2.4217582,3.6958642,3.6958642,1.2591792,1.2591792,-1.1997304,0,2.549504,3.08917,0,14,14,1,0,8,5.1428571,5,5.5963559,3.3841679,3.1155398,2.3673761,2,0,1,0,1.383,-0.99116999,3.2115431,0,1,0,1,0,3,0,0,0,0.55461127,-0.55461127,0.53410536,0.52854836,45.216946,15.808495,0,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.78516895,0.31743309,0.11216936,0.21483105,0.68256694,0.1026617,112.49236,45.479126,16.070677,30.779177,97.792412,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.625,0.9016,0,7.7454643,34.862103,20.926258,0,0,0,35.286369,0,64.201584,3.1352999,34.862103,0,0,0,0,35.286369,28.671722,64.201584,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,112.128,76,6,28 O=C(OCC(O)C)C=C,2-Propenoic acid 2-hydroxypropyl ester (9CI),DSSTox2DMolFile,3.6500001,999-61-1,19.63393,1,1,0,0,2,0,0,0,19,1,3,9,5,27.226679,1.4329832,0,0,6,0,0,10,0,0,3,0,0,3.0924878,-2.4995689,-0.49334681,0.59440863,2.5099466,-2.5962555,-0.54278648,0.48031443,2.4386964,-2.2813201,-0.39810798,0.67665952,2.7200196,13.80607,3,0.375,0,18,2,8,3,4,0.5,16,0,7.276021,5.3326244,4.0689139,4.5689139,4.1639023,2.6376443,1.6825219,2.1009536,1,1,0.83387703,6,0,-0.79169512,-0.4144018,0.09061823,2.019639,-0.90957326,-0.30057952,-0.0083752377,1.9786932,-0.52362198,-0.22074598,0.1641521,2.2291508,3.6870608,5.3655038,4.089468,0.59514695,0.59514695,-0.72536457,0,1.8562697,3.3460166,0,14,14,1,0,9,4.8395061,5.8775511,7.2997561,3.809427,4.4933958,3.0897653,3,1,1,0,0.48899999,-0.61961001,3.3747764,0,1,0,1,0,3,0,0,0,0.77489179,-0.77489179,0.3819688,0.38108876,58.816898,15.808495,0,30.516994,0,14.708499,0,0,0,0,0,13.566921,16.070677,0,0.70334774,0.19826007,0.19826007,0.29665226,0.80173993,0.098392189,105.14239,29.637598,29.637598,44.346096,119.85088,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,149.48848,0,0,0,149.48848,0,3,0,0,0,0,0.22222222,0.0964,25.385227,7.7454643,41.330753,20.926258,0,0,0,17.643185,0,65.426811,3.28368,34.862103,25.385227,0,6.4686494,0,17.643185,28.671722,65.426811,46.529999,0.71696228,4,2.4643669,5.9662862,149.48848,143.98166,13.566921,0,0,0,105.14239,17.212255,27.133842,130.14299,104,7,34 OCCC#CCC,3-Hexyn-1-ol,NIST3DMolFile,1.976,1002-28-4,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.4996068,-2.3761888,-0.26666766,0.23545985,2.3656054,-2.393013,-0.17095628,0.32115385,2.4517875,-2.1445293,-0.023247533,0.46202931,2.5944026,10.93207,3,0.5,0,16,0,6,3,3,0.5,15,1,5.5355339,4.5685339,4.1213202,4.5355339,3.4142137,2.4804413,2.1642137,2.7071068,0,0,0.6976012,6,0,-0.79450184,-0.31198993,-0.045204274,1.8883876,-0.87364703,-0.23122063,-0.01254137,1.9585383,-0.51711255,-0.089154422,0.1348692,2.1244552,1.2923939,3.8500154,2.6244633,1.3117346,1.3117346,-0.87471068,0,1.0986123,2.8840919,0,14,14,1,0,7,6,6,5.6331449,4.6244965,4.4040761,3.7214942,1,1,1,0,1.031,-1.0341901,3.0790915,0,1,1,1,0,3,0,0,0,0.39856109,-0.39856109,0.49175256,0.55021876,29.408449,15.808495,15.808495,22.058474,0,0,0,0,31.616989,0,0,13.566921,0,0,0.89422977,0.35226223,0.10577026,0.10577026,0.64773774,0,114.7009,45.18391,13.566921,13.566921,83.083916,0,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,0.78220803,25.385227,0,0,54.987408,0,0,0,0,37.736813,33.326015,2.97698,0,25.385227,0,34.061146,0,37.736813,20.926258,33.326015,20.23,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,56,4,22 O=Cc1[nH]ccc1,1H-pyrrole-2-carbaldehyde,NIST2DMolFile,2.52,1003-29-8,14.035965,1,1,0,0,1,0,5,0,12,1,2,7,4,19.800268,1.6500224,0,0,5,0,0,5,0,1,1,0,0,2.2245159,-1.9972242,-0.62491286,0.71023548,2.1372423,-2.0124779,-0.53847176,0.77238089,2.2091303,-1.6645483,-0.48748982,0.84640682,2.4544284,7.0840349,1,0.14285715,5,12,1,7,0,1,0.14285715,6,0,5.112884,3.7176495,2.809401,3.4057775,3.4318516,2.0183942,1.2440169,1.8164966,0,0,0.80325073,4,0,-0.85766894,-0.39036828,0.13320871,1.826589,-0.81136024,-0.27816591,0.19772562,1.8996077,-0.44079757,-0.214945,0.23370634,2.1215541,1.71659,4.4555597,1.5516481,0.80956811,0.80956811,-1.0133487,0,3.3108268,2.7190111,0,14,14,1,0,5.1428571,2.34375,1.1851852,3.078604,1.2587703,0.56038398,0.55360794,2,1,1,0,0.56400001,0.01287,2.7780738,0,1,5,1,1,1,0,0,0,0.52195668,-0.52195668,0.48497194,0.53924304,31.616989,20.299505,6.6995511,0,0,22.058474,0,0,0,0,0,5.6825762,13.566921,0,0.5866062,0.19264135,0.19264135,0.41339383,0.80735868,0.22075248,58.616047,19.249496,19.249496,41.307972,80.674522,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,99.924019,0,0,0,99.924019,0,2,1,1,0,0,0.14285715,0.8272,0,0,36.930752,0,26.618963,0,0,52.500725,0,0,2.6180201,23.862217,0,16.78553,2.7567475,0,52.500725,0,20.14522,32.860001,0.86312056,3.8073549,1.8374848,5.2397637,99.924019,112.12065,13.566921,0,0,5.6825762,58.616047,22.058474,19.249496,95.100998,43,4,30 N#Cc1sccc1,thiophene-2-carbonitrile,NIST2DMolFile,2.24,1003-31-2,14.800379,1,1,0,0,1,0,5,0,10,0,1,7,5,16.854753,1.6854753,0,0,5,0,0,3,0,1,0,0,1,2.2302732,-1.9006225,-0.59389007,0.62764782,2.0416083,-1.7258471,-0.47674495,0.71920484,2.2560849,-1.5750258,-0.43781069,0.84391117,2.407902,6.2196212,0,0,5,10,0,7,0,1,0.14285715,4,1,5.112884,4.4040093,2.7320509,3.4057775,3.4318516,2.7484279,1.2053418,1.8164966,0,0,0.84988248,4,0,-0.75960845,-0.38852033,0.1176205,1.6912038,-0.5719375,-0.24721223,0.2597847,1.9005706,-0.40019253,-0.19221564,0.39532402,2.0463412,1.8173587,0.71809518,0.71809518,2.0501611,2.0501611,-2.2483742,0,3.6660545,3.0680041,0,14,14,1,0,5.1428571,2.34375,1.1851852,4.0127549,1.7402344,0.83179009,0.9975906,1,0,1,0,1.096,-1.54248,3.1960933,0,1,5,1,1,1,0,0,0,0.27697232,-0.27697232,0.63824725,0.69248396,4.1846013,20.299505,0,19.760618,0,0,0,31.616989,17.784555,0,17.742489,0,0,0,1,0.60279006,0,0,0.39720997,0,111.38876,67.144035,0,0,44.244724,0,0.5,1,0,0,0,0,1,0,0,0,1,0,111.38876,0,0,0,111.38876,0,2,0,1,0,0,0.14285715,1.619784,0,0,0,47.661102,1.3584013,0,0,51.102379,0,31.277687,2.9033999,0,31.059357,0,17.960148,0,51.102379,0,31.277687,23.790001,0.86312056,3.8073549,1.8374848,5.2397637,111.38876,124.87373,17.742489,0,0,0,73.346764,20.299505,17.742489,109.152,43,4,30 O=C(CC)Cc1ccccc1,1-phenylbutan-2-one,NIH3DMolFile,2.79,1007-32-5,26.403517,1,1,0,0,1,0,6,0,23,0,1,11,9,27.803095,1.2088301,0,0,10,0,0,12,0,0,1,0,0,2.1631775,-2.4335296,-0.58671308,0.53169817,2.4626758,-2.4202209,-0.49719319,0.58329743,2.5077434,-2.1907423,-0.3830435,0.70305336,2.7178926,14.076484,3,0.27272728,6,23,1,11,4,3,0.27272728,16,0,8.1044483,6.7092133,6.3009648,7.1044478,5.3256984,3.8825748,3.6784506,4.7483482,0,0,0.70759177,7,0,-0.7578972,-0.37253284,0.045038618,2.2069397,-0.84079218,-0.24986468,0.091422379,2.2974951,-0.50920749,-0.20405124,0.18112645,2.477639,1.6463816,3.4100809,3.4100809,2.313386,2.313386,-2.2999241,0,3.7547686,4.5487862,0,14,14,1,0,9.090909,4.7928996,3.2653062,6.5231295,3.3107662,2.1793199,1.9633234,1,0,1,0,2.322,-1.96039,4.7064285,0,1,6,1,1,3,0,0,0,0.31883746,-0.31883746,0.48619506,0.92745036,29.408449,31.616989,0,8.458519,0,0,0,81.251015,0,0,0,0,13.566921,0,0.91742688,0.57709581,0.082573123,0.082573123,0.42290419,0,150.73497,94.817932,13.566921,13.566921,69.483955,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.3019,0,0,0,164.3019,0,4,1,1,0,0,1,2.2081699,0,5.6876111,23.862217,0,3.185575,18.868406,0,88.215919,18.868406,33.326015,4.5444002,23.862217,0,0,3.185575,0,125.95274,5.6876111,33.326015,17.07,0.68403846,4.4594316,2.5838199,6.5752826,164.3019,192.35526,13.566921,0,0,0,142.27646,8.458519,13.566921,148.205,168,11,48 c1(-c2ccccc2)ncccc1,Pyridine 2-phenyl-,NIST2DMolFile,3.27,1008-89-5,26.461138,1,1,0,0,1,0,12,0,21,0,1,12,11,25.655594,1.2216949,0,0,11,0,0,9,0,1,0,0,0,1.829927,-2.2116318,-0.60241622,0.66818357,2.1688726,-2.0321999,-0.49220124,0.77784723,2.3607316,-1.8740746,-0.45370501,0.82975245,2.5107098,11.158863,1,0.07692308,12,22,0,13,0,1,0.07692308,10,0,8.2257681,6.6433659,6.1961522,7.5186615,5.9663267,3.9311645,3.4493587,5.0580783,0,0,0.70182788,7,0,-0.7506187,-0.37313417,0.071534455,2.1312938,-0.7084986,-0.25754008,0.15234432,2.3026431,-0.40600497,-0.1989622,0.18076193,2.4495213,2.0957615,2.9243696,2.9243696,2.7457435,2.772234,-2.9463139,0,6.3199129,4.9899378,0.060470518,14,8.1913671,1.2564123,0.037186418,8.5917158,4.296875,2.25,5.4375386,2.5908749,1.30536,1.1739986,1,0,1,0,2.595,-2.52192,5.0785012,0,1,12,1,2,1,0,0,0,0.24383785,-0.24383785,0.40529588,1,128.6765,26.999058,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96478283,0.035217166,0.035217166,0.035217166,0.96478283,0,155.67555,5.6825762,5.6825762,5.6825762,155.67555,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,4,0,2,0,0,0.75,2.7486,0,16.78553,0,0,0,0,0,164.30215,0,0,4.9672999,0,16.78553,0,0,5.9423227,158.35983,0,0,12.89,0.68129086,4.7004399,2.5500309,6.8458409,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,155.2,198,14,58 O=C(CCCC)c1ccccc1,1-Pentanone 1-phenyl-,NIST3DMolFile,3.5599999,1009-14-9,29.497103,0,0,1,2,1,0,6,0,26,0,1,12,10,30.854715,1.1867199,0,0,11,0,0,14,0,0,1,0,0,2.1777313,-2.5728226,-0.60139966,0.64858574,2.5439992,-2.4438031,-0.49262971,0.72534919,2.679373,-2.33039,-0.45669553,0.79768062,2.7925706,16.262897,4,0.33333334,6,26,1,12,4,4,0.33333334,19,0,8.8115549,7.4163198,7.0080719,7.8115549,5.842535,4.425468,4.221344,5.2651849,0,0,0.70238084,8,0,-0.78968865,-0.3737449,0.072081618,2.2798555,-0.77828586,-0.24922791,0.15524276,2.3935859,-0.52833092,-0.20416331,0.18067339,2.5391266,1.6874696,3.1485057,3.1485057,3.2613988,3.2613988,-2.8795209,0,3.9672296,5.0316992,0,14,14,1,0,10.083333,5.6122451,3.515625,7.4624853,4.0270343,2.4615855,2.504307,1,0,1,0,3.118,-2.9293599,5.1718068,0,1,6,1,1,4,0,0,0,0.29133886,-0.29133886,0.59393626,1,142.27646,15.808495,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.92467439,0.075325586,0.075325586,0.075325586,0.92467439,0,166.54347,13.566921,13.566921,13.566921,166.54347,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.11038,0,0,0,180.11038,0,4,1,1,0,0,0.5,3.0595,0,5.6876111,0,0,27.047791,0,0,88.215919,56.605217,33.326015,5.0297499,23.862217,0,0,3.185575,0,144.82114,5.6876111,33.326015,17.07,0.65002245,4.5849624,2.7411814,6.8269277,180.11038,210.88274,13.566921,0,0,0,158.08495,8.458519,13.566921,162.23199,218,13,52 Clc1cc(C(=O)c2ccccc2)ccc1,3-Chlorobenzophenone,NIST2DMolFile,4.5500002,1016-78-0,31.863136,0,0,1,1,1,0,12,0,24,0,1,15,13,33.40406,1.3918358,0,0,13,1,0,9,0,0,1,0,0,1.8670686,-2.2114077,-0.65421587,0.6906091,2.2289286,-2.1334803,-0.50939417,0.85376918,2.3403766,-1.8854228,-0.47437814,0.89845723,2.5578234,11.216863,2,0.125,12,25,1,16,1,2,0.125,12,0,10.673362,8.7382946,7.1961522,8.6733618,7.2708569,5.0031219,4.2320509,6.1161566,0,0,0.80198926,8,0,-0.74892956,-0.3940956,0.075278096,2.2101297,-0.77654231,-0.25158963,0.19864281,2.3432074,-0.40424451,-0.20589691,0.26578033,2.5246122,1.9566014,3.2492955,3.2492955,4.2624803,4.2624803,-4.273129,0,7.4541407,6.1339636,0,14,14,1,0,11.484375,5.3650794,2.9822485,8.4260616,3.8405869,2.0919733,2.1574016,1,0,1,0,4.0500002,-4.1919799,6.2871513,0,1,12,1,2,2,0,0,0,0.36881575,-0.36881575,0.53026944,0.77700746,146.69353,4.5197463,0,8.458519,0,0,0,0,29.581947,0,0,0,13.566921,0,0.93310881,0.21274394,0.066891216,0.066891216,0.78725606,0,189.25374,43.148869,13.566921,13.566921,159.6718,0,0.5,1,0,0,0,0,1,0,0,0,1,0,202.82066,0,0,0,202.82066,0,4,1,2,0,0,0.40000001,3.5710001,0,5.6876111,0,0,30.233366,0,3.5006065,158.78867,0,39.148643,6.1326499,23.862217,0,0,9.8717566,0,158.78867,5.6876111,39.148643,17.07,0.59002918,5,2.8027289,7.5080318,202.82066,258.8501,13.566921,0,0,0,180.79523,8.458519,13.566921,216.66699,370,20,74 O=C(NN)C,Acetic acid hydrazide,DSSTox2DMolFile,1.62,1068-57-1,10.522758,1,1,0,0,2,0,0,0,11,2,4,5,1,18.543972,1.6858157,0,0,2,0,0,6,0,2,1,0,0,2.6693285,-2.2911375,-0.32966691,0.34332666,2.2552905,-2.6860802,-0.31147087,0.32287291,2.1811941,-2.001452,-0.17934258,0.41269585,2.5146124,6.1972418,0,0,0,10,1,4,1,1,0.25,9,0,4.2844572,2.9855986,1.5,1.5773503,2.2700555,1.2427993,0.5,0.57735026,0,0,0.92471486,3,0,-0.86723101,-0.36044052,0.051617514,1.6508027,-1.444914,-0.32511219,0.042556662,1.5420563,-0.47221145,-0.1772159,0.09018936,1.8868988,3.3167558,6.9895163,1.2038364,-1.2242076,-1.2242076,0.53646868,0,1.0932753,1.8995246,0,14,14,1,0,5,2.25,4,3.5279922,1.4121985,2.0658443,0.99644512,3,3,1,0,-1.227,0.14361,1.8357644,1,1,0,1,0,0,0,0,0,0.39184561,-0.39184561,0.68882251,0.68655407,21.480953,0,29.408449,0,0,12.949531,0,0,0,9.4210396,0,0,13.566921,0,0.69460553,0.26475623,0.15625252,0.30539444,0.7352438,0.14914194,60.310444,22.987961,13.566921,26.516451,63.838932,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,86.826897,0,0,0,86.826897,0,2,1,0,0,0,0.40000001,-1.0038,50.662895,5.2587838,23.862217,0,0,0,0,0,0,33.326015,1.80041,23.862217,0,17.888229,0,32.774666,0,5.2587838,33.326015,55.119999,0.90438145,3,1.5219281,4.1971598,86.826897,73.574028,13.566921,0,0,9.4210396,29.408449,12.949531,44.468914,74.083,18,2,16 O=C(OCC)C(NC(=O)C)C(=O)OCC,Propanedioic acid (acetylamino)- diethyl ester,NIST2DMolFile,1.796,1068-90-2,30.951895,1,0,0,1,3,0,0,0,30,1,4,15,6,48.464394,1.6154798,0,0,9,0,0,15,0,1,5,0,0,4.293776,-2.4454801,-0.29752535,0.17628431,2.5300136,-2.7023807,-0.20525196,0.20678553,2.3844388,-2.211803,-0.0647199,0.24532816,2.7474153,23.764105,5,0.35714287,0,29,3,14,2,8,0.5714286,26,0,11.844935,9.0328054,6.4915638,6.7236147,7.0232744,4.6282101,2.4915638,2.6582305,0,0,0.87981409,8,0,-0.79863524,-0.38100922,-0.048616096,2.2788498,-1.1632385,-0.32781219,-0.01836304,2.1476295,-0.51516789,-0.15895592,0.0025587869,2.4899902,6.3135886,9.700448,6.8065305,0.52443594,0.49741739,-1.3798918,0,2.9233272,5.3747425,-0.86708009,6.1297994,8.1966228,1.5031837,1.2755498,15,8.1868515,6.2222223,11.88207,6.3676848,4.7675343,5.044085,6,1,1,0,-0.116,-1.24123,5.3621945,0,1,0,1,0,5,0,0,0,1.6119422,-1.6119422,0.18884479,0.18582186,58.816898,29.408449,0,44.116947,0,19.649082,29.416998,0,0,0,0,5.6825762,45.708275,0,0.56848252,0.22075181,0.22075181,0.43151745,0.77924818,0.21076564,132.3423,51.39085,51.39085,100.45693,181.40837,49.066082,0.5,1,0,0,0,0,1,0,0,0,1,0,232.79922,0,0,0,232.79922,0,4,0,0,0,0,0.40000001,-0.3827,18.01075,20.749712,97.56839,41.852516,0,0,0,0,0,99.978043,5.08707,93.586426,0,18.01075,3.9819686,0,0,62.60223,99.978043,81.699997,0.54200274,4.8073549,2.7817767,7.5352788,232.79922,229.70876,40.700764,0,0,5.6825762,139.04185,47.374043,46.383339,217.22099,388,18,62 O=CC(=C)CCCC,2-Methylenehexanal,Chemidplus3DMolFile,4.0700002,1070-66-2,21.123516,1,0,0,1,1,0,0,0,20,0,1,8,6,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.9071975,-2.5853496,-0.12901494,0.051426638,2.5315318,-2.4256902,-0.016110158,0.13082558,2.6929381,-2.3354037,0.056430675,0.17023976,2.7868264,14.076484,4,0.5714286,0,19,2,7,4,4,0.5714286,17,0,6.4057775,5.3140259,4.9057775,5.4057775,3.8080604,2.938591,2.7028887,3.1009536,0,0,0.69128907,6,0,-0.7929315,-0.25603172,-0.11363885,2.1360452,-0.80504441,-0.16738711,-0.037,2.2648213,-0.52876121,-0.088559061,-0.024297431,2.3721139,1.6550626,2.568356,2.568356,2.4362504,2.4362504,-1.7490385,0,1.6113311,3.4073203,0,14,14,1,0,8,5.1428571,5,6.2972159,3.8894446,3.6498773,3.061584,1,0,1,0,2.1099999,-1.6819299,3.5468204,1,1,0,1,0,4,0,0,0,0.28472108,-0.28472108,0.80746508,0.99569833,79.042473,0,0,0,22.058474,0,0,29.408449,0,0,0,0,13.566921,0,0.75273246,0.298282,0.094164819,0.24726753,0.70171803,0.15310271,108.45092,42.975372,13.566921,35.625397,101.10094,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,1,0,0,0,1,1.9317,0,0,44.007435,0,0,3.185575,0,0,56.605217,65.426811,3.4728999,23.862217,0,0,3.185575,0,56.605217,0,85.572029,17.07,0.75787848,3.8073549,2.3942251,5.6049271,144.07632,144.76721,13.566921,0,0,0,108.45092,22.058474,13.566921,112.172,76,6,28 O=C(NN)CCCCC(=O)NN,Adipic acid dihydrazide (8CI),NIST2DMolFile,1.626,1071-93-8,25.899101,0,0,2,4,4,0,0,0,26,4,8,12,4,43.398689,1.6691804,0,0,6,0,0,14,0,4,2,0,0,3.1112716,-2.5812216,-0.50071031,0.42491284,2.5870204,-2.716584,-0.49895194,0.36777261,2.6771827,-2.3460286,-0.30664238,0.54880208,2.8231306,14.580898,5,0.45454547,0,25,2,11,5,7,0.63636363,23,0,9.3973408,6.7996244,3.8284271,3.9831276,5.7019072,3.6927054,2.2071068,2.3164966,0,0,0.90853667,9,0,-0.8676672,-0.45934373,0.069212869,2.2568524,-1.4452591,-0.37027127,0.054200001,2.2696831,-0.5256474,-0.23069994,0.15562852,2.4773133,6.6366138,14.098838,2.5092871,-2.2401483,-2.2401483,0.51228088,0,2.1865895,4.5379958,0,14,14,1,0,12,7.6388888,7.4380164,9.2505112,5.7344513,5.4677176,4.4205503,6,6,1,1,-1.936,-0.27489999,4.3933563,1,1,0,1,0,5,1,0,0,0.78374702,-0.78374702,0.34373388,0.34327048,74.578896,31.616989,0,0,0,25.899061,0,0,0,18.842079,0,0,27.133842,0,0.70218092,0.2581889,0.15237665,0.29781908,0.7418111,0.14544244,125.03796,45.975922,27.133842,53.032902,132.09494,25.899061,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,178.07086,0,0,0,178.07086,0,5,1,0,0,0,0.33333334,-1.4734,101.32579,10.517568,47.724434,0,0,0,0,0,75.473625,0,4.31282,47.724434,0,35.776459,0,65.549332,75.473625,10.517568,0,110.24,0.61674827,4.4594316,2.9868474,6.7955031,178.07086,176.20863,27.133842,0,0,18.842079,63.233978,25.899061,88.937828,174.20399,254,11,46 O=C(C)c1c[nH]cc1,Ketone methyl pyrrol-3-yl (7CI 8CI),NIST2DMolFile,2.1500001,1072-82-8,17.129551,1,1,0,0,1,0,5,0,15,1,2,8,5,23.442099,1.5628066,0,0,6,0,0,7,0,1,1,0,0,2.3145602,-2.162761,-0.60999697,0.63219774,2.273247,-2.1694775,-0.52394229,0.68188041,2.3048046,-1.9221478,-0.46633923,0.757617,2.5553761,9.2704487,1,0.125,5,15,1,8,1,1,0.125,9,0,5.9831276,4.6402993,3.7320509,4.276021,3.8045304,2.442158,1.6606836,2.2271802,0,0,0.78127408,4,0,-0.87073386,-0.39479831,0.1014635,1.955616,-0.79801637,-0.28726423,0.16736312,2.0231564,-0.46788847,-0.21916059,0.19371416,2.2389233,1.842281,5.0308323,2.1817784,0.8763597,0.8763597,-1.1632093,0,3.2989628,3.1718037,0,14,14,1,0,6.125,2.52,1.4876033,3.9562798,1.508516,0.83182979,0.74601388,2,1,1,0,0.528,-0.14037,3.2212517,0,1,5,1,1,1,0,0,0,0.53349596,-0.53349596,0.32809609,0.54597121,15.808495,51.916496,20.299505,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.83367252,0.16632748,0.16632748,0.16632748,0.83367252,0,96.483017,19.249496,19.249496,19.249496,96.483017,0,0.5,1,0,0,0,0,1,0,0,0,1,0,115.73251,0,0,0,115.73251,0,2,1,1,0,0,0.625,1.2173001,0,5.6876111,16.78553,0,27.047791,0,0,52.071899,0,33.326015,3.07972,23.862217,0,16.78553,3.185575,0,52.071899,5.6876111,33.326015,32.860001,0.8112781,4,1.9241743,5.6553364,115.73251,130.64813,13.566921,0,0,5.6825762,88.024498,8.458519,19.249496,109.128,62,6,36 O=C(C)c1[nH]ccc1,1-(1H-Pyrrol-2-yl)ethan-1-one,NIST2DMolFile,2.0899999,1072-83-9,17.129551,1,1,0,0,1,0,5,0,15,1,2,8,5,23.442099,1.5628066,0,0,6,0,0,7,0,1,1,0,0,2.3112392,-2.1711886,-0.61490607,0.62579685,2.2736712,-2.1905088,-0.5217371,0.68307745,2.2964768,-1.9253316,-0.46542907,0.76095456,2.5519927,9.2704487,1,0.125,5,15,1,8,1,1,0.125,9,0,5.9831276,4.6402993,3.7320509,4.276021,3.8045304,2.4481411,1.7053418,2.3189318,0,0,0.78127408,4,0,-0.85737348,-0.38852715,0.090583771,1.954652,-0.81139612,-0.27567425,0.15915453,2.0180535,-0.46799693,-0.21442343,0.19704516,2.2369418,1.7588769,4.722477,1.8444461,0.9965713,0.9965713,-1.2442175,0,3.3106878,3.173378,0,14,14,1,0,6.125,2.52,1.4876033,3.9562798,1.508516,0.83182979,0.74601388,2,1,1,0,0.49000001,-0.29328999,3.2208953,0,1,5,1,1,1,0,0,0,0.5306741,-0.5306741,0.35982522,0.545955,31.616989,49.707954,6.6995511,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.83367252,0.16632748,0.16632748,0.16632748,0.83367252,0,96.483017,19.249496,19.249496,19.249496,96.483017,0,0.5,1,0,0,0,0,1,0,0,0,1,0,115.73251,0,0,0,115.73251,0,2,1,1,0,0,1,1.2173001,0,5.6876111,16.78553,0,26.618963,0,0,52.500725,0,33.326015,3.07972,23.862217,0,16.78553,2.7567475,0,52.500725,5.6876111,33.326015,32.860001,0.8112781,4,1.9241743,5.6553364,115.73251,130.64813,13.566921,0,0,5.6825762,88.024498,8.458519,19.249496,109.128,62,6,36 Oc1c(-c2ccccc2)cc(O)cc1,(1 1'-Biphenyl)-2 5-diol,NIST3DMolFile,5.0100002,1079-21-6,29.39193,1,1,0,0,2,0,12,0,24,2,4,14,12,31.800268,1.3250113,0,0,12,0,0,10,0,0,2,0,0,1.9453561,-2.2503328,-0.68991697,0.73676515,2.2162724,-2.0310121,-0.59830123,0.79228461,2.4660161,-1.9125584,-0.53412205,0.88922811,2.5579808,10.93207,1,0.06666667,12,25,0,15,0,1,0.06666667,13,0,9.9662552,7.5132294,6.6188021,7.9662552,6.7708569,4.3459311,3.8987174,5.6161566,0,0,0.77082187,7,0,-0.76551253,-0.42377099,0.12010688,2.2359757,-0.76269329,-0.28093037,0.15770935,2.4540734,-0.43195021,-0.22867708,0.23023689,2.5517015,1.735096,6.006525,2.377681,2.5808232,2.5775709,-2.7100878,0,6.6897049,5.5222383,-0.01444931,8.8338318,14,1.0848126,0.0086770086,10.515555,4.6799998,2.5344,7.2358561,3.1172171,1.6462393,1.6111238,2,2,1,0,3.2850001,-3.0873599,5.5211511,0,1,12,1,2,1,0,0,0,0.37990618,-0.37990618,0.34487328,0.50000113,130.88504,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.15510732,0,0,0.84489268,0,174.93591,27.133842,0,0,147.80208,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,174.93591,0,0,0,174.93591,0,4,0,2,0,0,0,2.7648001,50.770454,0,0,0,0,0,0,147.51663,0,10.486856,5.5207601,0,50.770454,0,10.486856,6.37115,141.14548,0,0,40.459999,0.61744827,4.9068904,2.616442,7.3205605,174.93591,228.49635,0,0,0,0,147.80208,0,27.133842,186.20999,293,19,70 P(=O)(OCC)(OCC)Cc1ccccc1,Phosphonic acid (phenylmethyl)- diethyl ester,DSSTox2DMolFile,2.5699999,1080-32-6,36.73148,1,0,0,1,3,0,6,0,32,0,3,15,11,47.704498,1.4907656,0,0,11,0,0,17,0,0,3,1,0,2.41504,-2.5332427,-0.413091,0.4181582,2.5737734,-2.4575982,-0.43245029,0.49448493,2.784349,-2.2575896,-0.24427608,0.53936177,2.8598676,30.854519,6,0.40000001,6,32,0,15,6,6,0.40000001,26,0,11.148418,10.074457,7.5080719,8.2342043,7.1996188,6.847652,3.6784506,4.6389585,0,0,0.81764448,8,0,-0.77871561,-0.38503587,0.016421029,2.3955433,-1.2928551,-0.2575846,0.079910181,2.549149,-0.51723373,-0.16560987,0.098594718,2.6610956,3.7805727,6.8997717,6.8997717,2.0953472,2.0953472,-2.6147048,1.2696908,3.0649521,6.3406425,0,14,14,1,0,13.066667,6.5540166,4.5714288,12.431448,6.2118759,4.3194504,5.1481743,3,0,1,0,1.923,-2.0337,6.4657307,0,1,6,1,1,6,0,0,0,0.84887964,-0.84887964,0.37124318,0.37223989,92.642426,0,44.116947,0,0,17.329008,13.666999,47.425484,0,0,0,15.729136,0,9.3319435,0.76666403,0.30172318,0.104316,0.23333596,0.69827682,0.12901996,184.18486,72.486565,25.061081,56.057087,167.75539,30.996006,0.5,1,0,0,0,0,1,0,0,0,1,0,240.24194,0,0,0,240.24194,0,4,1,1,0,0,1,2.6489,22.433765,0,13.843261,41.852516,3.185575,0,0,88.215919,0,97.490746,6.0523,36.277027,0,0,3.185575,0,104.25517,41.852516,81.4515,35.529999,0.56650949,4.9068904,2.8231602,7.5178823,240.24194,258.1709,25.061081,0,0,0,201.51387,13.666999,25.061081,228.228,384,18,68 O=C(OC)CCCC(=O)OC,Glutaric acid dimethyl ester (8CI),DSSTox2DMolFile,1.832,1119-40-0,23.529516,1,0,0,1,2,0,0,0,23,0,2,11,5,33.370892,1.4509083,0,0,7,0,0,12,0,0,4,0,0,3.1471186,-2.4966326,-0.24811523,0.052962035,2.5526626,-2.471909,-0.10015754,0.123,2.6069374,-2.2816784,0.044246938,0.1057,2.769305,18.866484,4,0.40000001,0,22,2,10,4,6,0.60000002,20,0,8.6902342,6.7543135,5.1213202,5.276021,5.2019072,3.3401,1.7071068,1.8164966,0,0,0.85507047,8,0,-0.75271058,-0.42140433,-0.10703796,2.1568918,-0.84919268,-0.28335795,-0.037,2.1699955,-0.51712197,-0.13794471,-0.054299999,2.3611333,4.746954,6.925653,6.925653,0.42704922,0.42704922,-0.8737551,0,1.9100997,3.9877272,0,14,14,1,0,11,6.6942148,6.4000001,9.1894398,5.4815207,5.14744,4.5792823,4,0,1,0,0.44600001,-0.37248999,4.0381784,0,1,0,1,0,4,0,0,0,1.1257298,-1.1257298,0.24157229,0.2652714,15.808495,31.616989,0,71.316856,0,29.416998,0,0,0,0,0,0,32.141354,0,0.65857953,0.17826527,0.17826527,0.3414205,0.82173473,0.16315521,118.74234,32.141354,32.141354,61.558353,148.15935,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,180.30069,0,0,0,180.30069,0,4,0,0,0,0,0.36363637,0.50269997,0,15.490929,69.724205,0,0,70.767738,0,0,56.605217,0,3.7883,69.724205,0,0,0,0,56.605217,15.490929,70.767738,52.599998,0.64681429,4.321928,2.8147535,6.5491743,180.30069,173.17052,27.133842,0,0,0,118.74234,34.424511,27.133842,160.16899,192,10,42 O=C(/C=C/CCC)C,(E)-hept-3-en-2-one,Chemidplus3DMolFile,3.7,1119-44-4,21.123516,1,1,0,0,1,0,0,0,20,0,1,8,6,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.7682452,-2.5184016,-0.33519128,0.26427662,2.4584298,-2.3538957,-0.24246855,0.28091416,2.6249206,-2.266212,-0.16791467,0.41928419,2.7169294,14.076484,3,0.42857143,0,19,2,7,3,3,0.42857143,17,0,6.4057775,5.4771624,5.0689139,5.4057775,3.7700555,2.9414878,2.7373636,3.1927054,0,0,0.69128907,6,0,-0.78886908,-0.2894671,-0.038455263,2.0614262,-0.80826592,-0.17388088,-0.016599867,2.1822295,-0.52408874,-0.14233312,0.086581349,2.3053672,1.6876712,2.6667569,2.6667569,2.3976314,2.3976314,-1.7560494,0,1.6112747,3.4073126,0,14,14,1,0,8,5.1428571,7.1999998,6.2972159,3.8894446,5.2558231,3.061584,1,0,1,0,1.658,-1.78632,3.5494196,0,1,1,1,0,3,0,0,0,0.31454518,-0.31454518,0.55080897,0.92621231,76.833931,29.408449,0,8.458519,0,0,0,15.808495,0,0,0,0,13.566921,0,0.90583515,0.20388788,0.094164819,0.094164819,0.79611212,0,130.5094,29.375416,13.566921,13.566921,114.7009,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,1,0,0,0,1,1.9317,0,5.6876111,23.862217,0,0,0,0,35.286369,37.736813,66.652031,3.4728999,23.862217,0,0,0,0,73.023178,5.6876111,66.652031,17.07,0.75787848,3.8073549,2.4620872,5.5870352,144.07632,144.76721,13.566921,0,0,0,122.05088,8.458519,13.566921,112.172,79,5,28 ClCCCCC(=O)O,5-Chlorovaleric acid,NIST2DMolFile,2.714,1119-46-6,18.585136,1,0,0,1,2,0,0,0,17,2,4,8,5,27.347902,1.6087002,0,0,5,1,0,9,0,0,2,0,0,2.7370529,-2.5524619,-0.36691749,0.31259266,2.5556765,-2.477618,-0.27677381,0.45021638,2.6489024,-2.319561,-0.1673605,0.52763009,2.7912443,11.216863,4,0.5714286,0,16,1,7,5,4,0.5714286,15,0,6.4057775,5.3177824,3.3284271,3.4057775,3.7700555,3.0830681,1.8535534,1.9082483,0,0,0.95367533,6,0,-0.76837212,-0.36994171,0.019328125,2.0655589,-0.87263918,-0.22787961,0.16308677,2.1476791,-0.5222761,-0.17372577,0.21739054,2.2837729,2.6291959,5.3110056,2.5006199,0.82136357,0.89701796,-0.9694494,0,0.95450705,3.1649101,-0.99063826,4.9754419,14,1.05448,2.7847588,8,5.1428571,7.1999998,8.5231724,5.5341091,7.8152633,5.8960209,2,1,1,0,1.321,-0.63712001,3.3225224,1,1,0,1,0,4,0,0,0,0.52462578,-0.52462578,0.57463306,0.4986358,31.616989,33.928196,0,0,0,0,14.708499,0,0,43.148869,0,0,13.566921,0,0.79356408,0.41407612,0.099050693,0.20643593,0.58592385,0.10738523,108.69405,56.71579,13.566921,28.275419,80.253685,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,136.96947,0,0,0,136.96947,0,3,1,0,0,0,0,1.4801,0,7.7454643,23.862217,44.568665,0,0,0,0,56.605217,39.148643,3.22068,23.862217,0,25.385227,0,0,56.605217,26.928902,39.148643,37.299999,0.75787848,3.8073549,2.4620872,5.5870352,136.96947,133.69958,0,0,0,0,95.127129,14.708499,27.133842,136.578,79,5,28 OC(CO)CCCCCCCC,Decane-1 2-diol,NIST3DMolFile,3.7639999,1119-86-4,33.873447,1,0,0,1,2,0,0,0,34,2,4,12,10,39.646961,1.166087,0,0,10,0,0,22,0,0,2,0,0,2.9018524,-2.7136893,-0.45973882,0.59035164,2.6603944,-2.654422,-0.52727896,0.47228062,2.8051248,-2.4665217,-0.38469097,0.65140319,2.9048886,24.050554,8,0.72727275,0,33,0,11,10,8,0.72727275,33,0,9.2342043,8.1286316,7.2342043,7.2342043,5.8080606,5.0980301,4.5236034,4.5236034,1,1,0.73329741,10,0,-0.8039543,-0.31331569,0.099978521,2.4866066,-0.92279088,-0.28415063,-0.0087644206,2.5981436,-0.53343868,-0.20609826,0.14983185,2.6953363,2.6164942,4.5544829,2.1080265,3.0619857,3.0619857,-2.4727399,0,0,5.0738811,0,14,14,1,0,12,9.090909,9,12,9.090909,9,9.090909,2,2,1,0,2.6300001,-2.8057599,5.1828537,0,1,0,1,0,8,0,0,0,0.43791553,-0.43791553,0.49031287,0.50313646,140.06792,0,0,8.458519,22.058474,0,0,61.02544,0,0,0,27.133842,0,0,0.75120056,0.13723454,0.13723454,0.24879946,0.86276543,0.11156491,148.52643,27.133842,27.133842,49.192318,170.5849,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,197.71875,0,0,0,197.71875,0,5,0,0,0,0,0.16666667,2.0901999,50.770454,0,6.4686494,20.926258,0,0,0,0,132.07884,33.326015,5.1085601,0,50.770454,0,6.4686494,0,132.07884,20.926258,33.326015,40.459999,0.61674827,4.4594316,3.1223855,6.7770391,197.71875,207.43016,0,0,0,0,170.5849,0,27.133842,174.284,270,10,44 OC(CCCCCCCC)C,decan-2-ol,Chemidplus3DMolFile,3.99,1120-06-5,33.071445,0,0,1,2,1,0,0,0,33,1,2,11,10,35.138229,1.0647948,0,0,10,0,0,22,0,0,1,0,0,2.7964218,-2.71473,-0.14871421,0.2207465,2.6538634,-2.5968237,-0.1003544,0.24262203,2.8074403,-2.4653425,-0.064703457,0.29531866,2.9029405,24.050554,7,0.69999999,0,32,0,10,9,7,0.69999999,32,0,8.5270977,7.9743114,7.5270977,7.5270977,5.2700558,4.9509044,4.6927052,4.6927052,1,1,0.67935735,9,0,-0.8060115,-0.20397343,-0.053456232,2.4712884,-0.87463433,-0.11919826,-0.027419884,2.6006505,-0.5337863,-0.10744492,0.017029021,2.6826885,1.3467886,2.5788143,1.5136607,3.7224524,3.7224524,-2.9397011,0,0,4.893784,0,14,14,1,0,11,8.1000004,10,11,8.1000004,10,8.1000004,1,1,1,0,3.665,-3.33551,4.9991655,0,1,0,1,0,7,0,0,0,0.22314917,-0.22314917,0.68159413,1,169.47636,0,0,8.458519,0,0,0,61.02544,0,0,0,13.566921,0,0,0.92915511,0.070844874,0.070844874,0.070844874,0.92915511,0,177.93488,13.566921,13.566921,13.566921,177.93488,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,0,0,0,0,1,3.1178,25.385227,0,6.4686494,0,0,0,0,0,132.07884,66.652031,4.96738,0,25.385227,0,6.4686494,0,132.07884,0,66.652031,20.23,0.64681429,4.321928,3.0183716,6.5160789,191.5018,200.34964,0,0,0,0,177.93488,0,13.566921,158.285,212,8,40 O=C1C(C)=CCC1,2-methylcyclopent-2-en-1-one,NIST3DMolFile,2.1700001,1120-73-6,16.696344,1,1,0,0,1,0,0,0,15,0,1,7,5,19.093584,1.2729056,0,0,6,0,0,8,0,0,1,0,0,2.4082224,-2.3435099,-0.34646359,0.23329511,2.5251245,-2.2734118,-0.23174535,0.30375072,2.6147346,-2.1128769,-0.10697793,0.34449777,2.7947252,9.7036562,0,0,0,15,2,7,1,0,0,13,0,5.276021,4.3998122,3.9915638,4.276021,3.3045304,2.504601,2.3004768,2.7271802,0,0,0.74476486,3,0,-0.76409149,-0.33405742,-0.056980815,2.0786576,-0.81157565,-0.21771187,0.011672921,2.1652939,-0.50550026,-0.12529051,0.045773983,2.3342831,1.6901875,2.6118555,2.6118555,0.84145665,0.84145665,-1.0770448,0,1.6112645,2.7830956,0,14,14,1,0,5.1428571,1.8518518,0.95999998,3.8894446,1.3239751,0.64374787,0.73564684,1,0,1,0,0.35699999,-0.35734001,2.8778732,0,1,5,1,1,0,0,0,0,0.3187744,-0.3187744,0.530617,0.91498208,47.425484,15.808495,0,8.458519,0,0,0,15.808495,0,0,0,0,13.566921,0,0.86576432,0.29065025,0.1342357,0.1342357,0.70934975,0,87.500992,29.375416,13.566921,13.566921,71.692497,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,101.06792,0,0,0,101.06792,0,2,1,1,0,0,1,1.2956001,0,5.6876111,23.862217,0,0,3.185575,0,17.643185,37.736813,33.326015,2.7997999,23.862217,0,0,3.185575,0,55.379993,5.6876111,33.326015,17.07,0.86312056,3.8073549,1.5451531,5.2775674,101.06792,118.24537,13.566921,0,0,0,79.042473,8.458519,13.566921,96.128998,40,5,32 O=Cc1ncccc1,pyridine-2-carbaldehyde,NIST2DMolFile,2.8599999,1121-60-4,15.795965,1,1,0,0,2,0,6,0,13,0,2,8,5,20.986301,1.6143309,0,0,6,0,0,5,0,1,1,0,0,2.199559,-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,-1.4526041,0,3.9675286,3.091742,0.00016509795,14,10.782187,1.0016042,9.8433702e-005,6.125,3.1111112,1.8,3.716748,1.728749,0.92399871,0.80316556,2,0,1,0,0.56199998,-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(C)c1ccncc1,Ethanone 1-(4-pyridinyl)-,DSSTox2DMolFile,2.1300001,1122-54-9,18.889551,1,1,0,0,2,0,6,0,16,0,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.2906082,-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,-1.6357858,0,3.9655585,3.5458632,0.005461202,14,9.2603331,1.0344807,0.0032646989,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,2,0,1,0,0.52700001,-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 O=[N+]([O-])c1ccncc1,4-nitropyridine,Chemidplus3DMolFile,3.4100001,1122-61-8,15.271172,1,1,0,0,1,0,6,0,13,0,1,9,6,24.496077,1.8843136,0,0,5,0,0,4,0,2,2,0,0,2.2906082,-2.0555394,-0.60878468,0.73533511,2.1789634,-2.0063672,-0.53807992,0.80591482,2.2616191,-1.8266722,-0.49986199,0.85431087,2.3962376,6.9488282,1,0.11111111,6,13,1,9,0,1,0.11111111,6,0,6.6902347,4.5203247,2.809401,3.4057775,4.3045306,2.34917,1.2440169,1.8164966,0,0,0.91033632,5,0,-0.74047989,-0.41832858,0.10501281,1.8937497,-0.8095417,-0.26386139,0.16445385,1.9785664,-0.49110797,-0.21605732,0.19305076,2.1261818,4.8059459,2.9660201,2.9660201,1.1648544,1.1650869,-1.6518061,0,4.2495713,3.1872544,0.00054361549,14,10.264472,1.0046407,0.00032417252,7.1111112,3.2396693,2,4.5283842,1.9279529,1.112716,0.97005677,4,0,1,0,0.60900003,-0.91697001,3.1183081,1,1,6,1,1,1,0,0,0,0.75849187,-0.75849187,0.38386217,0.34053969,0,35.645023,40.59901,0,0,6.6995511,0,0,0,0,0,5.6825762,33.931049,0,0.62210977,0.32322556,0.32322556,0.37789026,0.67677444,0.054664683,76.244034,39.613625,39.613625,46.313175,82.943588,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,122.55721,0,0,0,122.55721,0,3,1,1,0,0,0.11111111,0.98979998,0,23.871145,0,50.935009,0,0,0,69.71508,0,2.7567475,3.0891399,7.0856161,16.78553,50.935009,0,2.7567475,69.71508,0,0,58.709999,0.7642045,4.1699252,2.1498685,6.0047355,122.55721,131.89301,5.6825762,0,0,0,82.943588,33.931049,5.6825762,124.099,88,9,40 Brc1ccc(C=O)cc1,Benzaldehyde 4-bromo-,NIST2DMolFile,3.5869999,1122-91-4,19.505964,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,1,7,0,0,5,0,0,1,0,0,2.239764,-2.1483929,-0.6107921,0.65231985,2.143405,-2.0368917,-0.4292329,0.85846633,2.3075733,-1.8196713,-0.39047903,0.92530894,2.4838543,7.714035,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,6.2589607,3.8867514,4.6902347,4.3256984,3.3277252,2.1100423,3.0412414,0,0,1.0667931,6,0,-0.72940856,-0.37982965,0.062643781,1.9123791,-0.7729454,-0.20823681,0.28179553,2.0809965,-0.39388895,-0.17571959,0.3554979,2.2456257,1.9425626,2.6293721,2.6293721,2.6489706,2.6489706,-2.5841064,0,4.0940199,3.8311737,0,14,14,1,0,7.1111112,3.2396693,2,6.3667817,2.8559167,1.7368213,2.0203331,1,0,1,0,2.631,-2.48138,4.0585823,0,1,6,1,1,1,0,0,0,0.33214357,-0.33214357,0.70497161,0.85247678,67.694725,0,0,0,22.058474,0,0,43.624847,0,0,0,0,13.566921,0,0.7575596,0.38920537,0.092326544,0.24244039,0.61079466,0.15011385,111.31957,57.191769,13.566921,35.625397,89.753197,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,146.94498,0,0,0,146.94498,0,3,1,1,0,0,0.77777779,2.2616,0,0,20.14522,0,27.047791,3.0551045,0,70.572739,0,45.954094,3.95295,23.862217,0,3.0551045,3.185575,0,70.572739,0,66.099312,17.07,0.7642045,4.1699252,2.2501361,5.9860415,146.94498,168.71124,13.566921,0,0,0,111.31957,22.058474,13.566921,185.02,90,9,40 OCC(C)c1ccccc1,Phenethyl alcohol beta-methyl-,DougDB3DMolFile,2.5999999,1123-85-9,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.2750158,-2.5380108,-0.64934623,0.69734371,2.5107591,-2.4954236,-0.53807992,0.67158514,2.592123,-2.2878573,-0.49986199,0.83387101,2.7635229,13.118484,2,0.2,6,22,0,10,3,2,0.2,16,0,7.3973413,6.118422,5.6712084,6.3973413,4.842535,3.5011852,3.1849573,4.1354284,1,1,0.71391344,6,0,-0.79807687,-0.3899473,0.079298861,2.2420323,-0.87462658,-0.26386139,0.13721767,2.3592505,-0.51800901,-0.21605732,0.19305076,2.5080042,1.3230228,3.416106,2.279799,1.9555722,1.9555722,-1.7766901,0,3.0649536,4.1716094,0,14,14,1,0,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,1,1,1,0,1.842,-1.41914,4.2895432,0,1,6,1,1,2,0,0,0,0.24907047,-0.24907047,0.74817866,0.88353282,29.408449,2.2085397,0,22.058474,0,0,0,81.251015,0,0,0,13.566921,0,0,0.90863621,0.638533,0.091363795,0.091363795,0.361467,0,134.92648,94.817932,13.566921,13.566921,53.675465,0,0.5,1,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,1,1.7824,25.385227,0,0,20.926258,3.185575,0,4.4107962,88.215919,0,33.326015,4.1942801,0,25.385227,0,7.5963712,0,88.215919,20.926258,33.326015,20.23,0.72192812,4.321928,2.3375406,6.3134742,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,121,11,44 Clc1c(O)cc(C)c(C)c1,Phenol 2-chloro-4 5-dimethyl- (9CI),NIST2DMolFile,3.6900001,1124-04-5,23.063137,1,1,0,0,1,0,6,0,19,1,2,10,9,28.181297,1.4832262,0,0,8,1,0,9,0,0,1,0,0,2.5164964,-2.3449671,-0.37434191,0.38546166,2.3032286,-2.1895666,-0.22172409,0.52653968,2.4808264,-2.0568128,-0.15183187,0.62762588,2.6057725,10.258863,0,0,6,19,0,10,1,0,0,13,0,7.7236147,6.7358074,5.1547008,5.7236147,4.6090608,3.4452541,2.6547005,3.4543605,0,0,0.84692299,5,0,-0.7620129,-0.34958413,-0.06765081,2.1271837,-0.7617504,-0.16129784,0.043820914,2.3189275,-0.479018,-0.11544771,0.18651736,2.4221685,1.1270139,3.0799804,1.2525318,3.0572414,3.0608933,-2.6097565,0,3.4600165,4.1748943,-0.1167063,7.8790107,14,1.4337749,0.073982567,8.1000004,2.9387755,1.75,7.2831273,2.6080396,1.5364743,1.8994684,1,1,1,0,2.8559999,-2.70506,4.2849317,0,1,6,1,1,0,0,0,0,0.31768334,-0.31768334,0.44388458,0.59516799,90.433891,4.5197463,8.458519,0,0,0,0,4.4170794,29.581947,0,13.566921,0,0,0,1,0.31505197,0,0,0.68494803,0,150.9781,47.565948,0,0,103.41216,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,150.9781,0,0,0,150.9781,0,3,0,1,0,0,0,2.6624401,25.385227,0,0,0,6.37115,0,3.5006065,35.286369,0,111.04411,4.2590799,0,25.385227,0,15.115185,0,35.286369,0,105.80067,20.23,0.72192812,4.321928,2.1110144,6.3436699,150.9781,174.20711,0,0,0,0,137.41118,0,13.566921,156.612,111,13,48 Clc1ccc(C(=O)OC)cc1,Benzoic acid p-chloro- methyl ester (8CI),DSSTox2DMolFile,3.4200001,1126-46-1,22.531551,1,1,0,0,1,0,6,0,18,0,1,11,8,29.407166,1.6337314,0,0,8,1,0,7,0,0,2,0,0,2.3070953,-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,-0.15812244,0.24554515,2.3098123,2.7045102,3.6188023,3.6188023,2.529794,2.529794,-2.5987866,0,4.4527211,4.3184519,0,14,14,1,0,9.090909,4.1326532,2.5,7.538136,3.3559635,1.9925083,2.2997916,2,0,1,0,2.4389999,-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 C(C)c1c2c(ccc1)cccc2,1-ethylnaphthalene,NIST3DMolFile,3.8900001,1127-76-0,29.121515,0,0,1,1,0,0,10,0,24,0,0,12,12,24,1,0,0,12,0,0,12,0,0,0,0,0,2.0203762,-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(OC)c1ccc(C#N)cc1,Methyl 4-cyanobenzoate,DSSTox2DMolFile,2.95,1129-35-7,23.211552,1,1,0,0,2,0,6,0,19,0,2,12,7,30.529814,1.6068323,0,0,9,0,0,7,0,1,2,0,0,2.289006,-2.2091105,-0.64398229,0.70209837,2.2296736,-2.2537143,-0.53807992,0.76378894,2.2764604,-1.94867,-0.46276715,0.85431087,2.5131347,11.186449,1,0.083333336,6,19,1,12,1,3,0.25,11,1,8.9746914,6.5731111,5.309401,6.2675848,5.7743869,3.3614707,2.3213673,3.3745749,0,0,0.79294997,8,0,-0.74627453,-0.41835842,0.081924245,2.0468202,-0.83110607,-0.26386139,0.16445385,2.1218002,-0.48249695,-0.21605732,0.19305076,2.3300045,4.1840663,4.4129543,4.4129543,1.9699755,1.9699755,-2.4284413,0,5.4852533,4.4991207,0,14,14,1,0,10.083333,4.8888888,2.7777777,6.4607358,2.9886453,1.6357346,1.6090707,3,0,1,0,1.507,-2.1175399,4.5784049,0,1,6,1,1,2,0,0,0,0.74530166,-0.74530166,0.39690652,0.39622915,63.233978,4.4170794,20.299505,35.658428,0,14.708499,0,0,0,0,17.742489,0,16.070677,0,0.82118714,0.19643895,0.093363248,0.17881286,0.80356103,0.085449621,141.35149,33.813168,16.070677,30.779177,138.31749,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,172.13066,0,0,0,172.13066,0,4,0,1,0,0,0.83333331,1.344884,0,7.7454643,10.999887,47.661102,30.233366,35.383869,0,70.572739,0,0,4.24965,34.862103,31.059357,0,22.972897,0,70.572739,7.7454643,35.383869,50.09,0.65002245,4.5849624,2.6851485,6.8286514,172.13066,194.34265,31.30941,0,0,0,103.30949,37.511761,31.30941,161.16,210,15,54 O=[N+]([O-])c1ccc(/C=N/O)cc1,Benzaldehyde 4-nitro- oxime (9CI),NIST2DMolFile,3.6800001,1129-37-9,20.926758,1,1,0,0,2,0,6,0,18,1,3,12,7,33.142502,1.8412502,0,0,7,0,0,6,0,2,3,0,0,2.2343707,-2.148603,-0.70118916,0.77066904,2.2207577,-2.0813997,-0.61832011,0.84341353,2.3252892,-1.8717188,-0.54924625,0.93459707,2.4953427,7.8152418,2,0.16666667,6,18,2,12,0,2,0.16666667,10,0,8.9746914,6.0448885,3.8867514,4.6902347,5.736382,3.1569965,2.1100423,3.0412414,0,0,0.91532004,8,0,-0.75585401,-0.43679446,0.13306841,2.055764,-0.80925655,-0.30317456,0.20041655,2.1566093,-0.49111432,-0.22484556,0.26295033,2.3261676,5.5419345,5.6010733,3.0205219,1.5014442,1.2852132,-1.914089,0,5.400229,4.2607918,-1.3361746e-006,12.874136,14,1.0000447,11.700109,10.083333,4.8888888,3.1141868,6.7430162,3.1344228,1.9308385,1.7612885,5,1,1,0,2.0139999,-1.9964401,4.1576867,1,1,7,1,1,2,0,0,0,0.67186981,-0.67186981,0.42870769,0.38444597,33.825527,35.645023,20.299505,0,0,6.6995511,0,0,27.850786,0,0,0,33.931049,0,0.74325287,0.39040297,0.21441226,0.2567471,0.60959703,0.042334851,117.62084,61.781834,33.931049,40.6306,96.469612,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,158.25145,0,0,0,158.25145,0,4,1,1,0,0,0.16666667,1.4029,0,7.0856161,42.818459,50.935009,3.185575,19.399862,0,70.572739,0,2.7567475,4.3319201,7.0856161,19.399862,76.539108,3.185575,2.7567475,70.572739,0,17.214357,78.410004,0.65002245,4.5849624,2.7351544,6.8169379,158.25145,174.89838,10.885262,0,0,0,76.170105,54.230553,27.850786,166.136,215,14,54 O=C(c1ccc(N)cc1)c1ccccc1,Methanone (4-aminophenyl)phenyl-,NIST2DMolFile,3.6800001,1137-41-3,32.116722,1,1,0,0,1,0,12,0,26,1,2,15,12,36.051968,1.3866142,0,0,13,0,0,11,0,1,1,0,0,1.828325,-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 Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1,Phenol 3 5-di-tert-butyl- (8CI),NIST2DMolFile,4.6399999,1138-52-9,40.111446,0,0,1,1,1,0,6,0,37,1,2,15,14,41.33931,1.1172787,0,0,14,0,0,22,0,0,1,0,0,2.748508,-2.6562943,0.023803921,0.11120948,2.6029062,-2.5586946,0.11159118,0.123,2.7095551,-2.3896134,0.1057,0.19997957,2.8764842,24.050554,0,0,6,37,0,15,2,2,0.13333334,31,0,11.853372,10.679264,10.232051,10.853372,6.6041903,5.4556575,5.2320509,6.0268402,0,0,0.69109595,6,0,-0.79647458,-0.13619608,-0.1248702,2.648241,-0.76245141,-0.092012905,-0.037,2.7820954,-0.52642059,-0.054299999,-0.0047377055,2.9080052,0.86737221,3.7848289,1.9864827,5.4051476,5.4050226,-3.9350307,0,3.2519965,6.4686518,-0.0028521069,9.5435934,14,1.0197531,0.001702755,13.066667,4.1076388,3.5,11.045362,3.4272943,2.8893137,2.5237138,1,1,1,0,4.7069998,-5.0620899,6.4207263,0,1,6,1,1,2,0,0,0,0.24054353,-0.24054353,0.54152751,0.78977501,208.06769,0,8.458519,0,0,0,0,20.225574,0,0,13.566921,0,0,0,1,0.13499789,0,0,0.8650021,0,250.3187,33.792496,0,0,216.5262,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,250.3187,0,0,0,250.3187,0,4,0,1,0,0,0,3.9872,25.385227,0,0,0,6.37115,0,0,52.929554,0,205.19952,6.5506802,0,25.385227,0,11.614578,0,52.929554,0,199.95609,20.23,0.56650949,4.9068904,2.5282669,7.5452967,250.3187,266.46515,0,0,0,0,236.75179,0,13.566921,206.32899,342,21,78 O=C(c1c(O)c(O)c(O)cc1)c1ccccc1,Benzophenone 2 3 4-trihydroxy- (8CI),NIST2DMolFile,3.8800001,1143-72-2,32.755932,0,0,1,1,4,0,12,0,27,3,7,17,12,39.056965,1.4465543,0,0,13,0,0,10,0,0,4,0,0,1.9736203,-2.2250705,-0.68130422,0.7271772,2.2653246,-2.1315765,-0.58234477,0.80679953,2.4601109,-1.9148616,-0.52167004,0.88736677,2.5737963,11.89007,2,0.11111111,12,28,1,18,0,2,0.11111111,15,0,12.413849,8.7913408,7.0414519,8.4138489,8.1090612,4.946312,4.0713673,5.7996597,0,0,0.84284735,9,0,-0.75472146,-0.43531293,0.15386671,2.2825572,-0.77790105,-0.29067343,0.16521308,2.4370098,-0.43245417,-0.22760142,0.25834197,2.576272,4.1010861,9.1301289,2.732904,2.2564504,2.1249022,-2.7674482,0,7.7980618,6.3158073,-0.82945001,6.3384361,14,2.9708359,1.0299822,13.432098,5.7600002,2.8797061,9.3428564,3.9062507,1.9136341,2.1467965,4,3,1,0,2.4909999,-2.37184,6.1985245,0,1,12,1,2,2,0,0,0,0.84739041,-0.84739041,0.23319699,0.3380996,112.868,2.2085397,0,33.834076,0,0,0,0,0,0,40.700764,0,13.566921,0,0.93322653,0.2670939,0.066773474,0.066773474,0.7329061,0,189.61139,54.267685,13.566921,13.566921,148.91061,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,203.1783,0,0,0,203.1783,0,5,1,2,0,0,0.35294119,2.0344,76.155678,5.6876111,0,0,30.233366,0,0,123.50229,0,15.730285,6.1310902,23.862217,76.155678,0,22.101435,0,123.50229,5.6876111,0,77.760002,0.54234898,5.1699252,2.888236,7.883635,203.1783,261.18488,13.566921,0,0,0,140.4521,8.458519,54.267685,230.21899,506,27,86 O=C(NC)CC,N-methylpropanamide,NIH3DMolFile,1.474,1187-58-2,14.943137,1,1,0,0,1,0,0,0,15,1,2,6,3,22.074034,1.4716023,0,0,4,0,0,9,0,1,1,0,0,2.8371687,-2.4333322,-0.1583194,0.1678163,2.4225447,-2.5834441,-0.087453261,0.20463493,2.4591446,-2.1784537,-0.032780435,0.25563708,2.6718731,11.456863,1,0.2,0,14,1,5,2,2,0.40000001,13,0,4.9915638,4.115355,3.2071068,3.284457,2.8080604,2.0147843,1.0606601,1.115355,0,0,0.76830274,4,0,-0.84453917,-0.24990103,-0.057117525,1.9015102,-1.1613932,-0.15319252,-0.019273547,1.8874094,-0.50992447,-0.11329711,0.01801574,2.1288323,2.0129843,4.8642392,2.7891712,0.1987135,0.1987135,-0.36156914,0,1.0136166,2.4656692,0,14,14,1,0,6,3.2,3,4.5392232,2.257915,1.9703798,1.7081968,2,1,1,0,0.017999999,0.027760001,2.5218339,0,1,0,1,0,1,0,0,0,0.50621837,-0.50621837,0.4968183,0.5344764,29.408449,15.808495,0,33.89946,0,12.949531,0,0,0,0,0,5.6825762,13.566921,0,0.71074069,0.17292747,0.17292747,0.28925934,0.8270725,0.11633185,79.116402,19.249496,19.249496,32.199028,92.065933,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,111.31543,0,0,0,111.31543,0,2,0,0,0,0,0.33333334,0.1424,18.01075,5.2587838,23.862217,0,0,32.897186,0,0,18.868406,33.326015,2.43577,23.862217,0,18.01075,0,0,18.868406,5.2587838,66.223206,29.1,0.85240519,3.321928,1.8256052,4.7600174,111.31543,101.58755,13.566921,0,0,5.6825762,79.116402,12.949531,19.249496,87.122002,31,4,20 O=C(C)c1occc1,Ethanone 1-(2-furanyl)-,NIST3DMolFile,1.96,1192-62-7,16.164759,1,1,0,0,1,0,5,0,14,0,1,8,3,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.3112392,-2.1366377,-0.54841554,0.48224005,2.2758679,-2.1564839,-0.38838792,0.59618497,2.2964103,-1.9160506,-0.36271614,0.67825639,2.5218446,9.4332418,1,0.125,5,14,1,8,1,1,0.125,8,0,5.9831276,4.5485473,3.7320509,4.276021,3.8045304,2.3492923,1.7053418,2.3189318,0,0,0.8072812,4,0,-0.83338279,-0.37420186,0.020833381,1.905651,-0.77786362,-0.23701838,0.13371012,1.9845896,-0.46785557,-0.19523293,0.19314113,2.1610434,1.9793441,2.9101133,2.9101133,1.4433576,1.4433576,-1.4974933,0,3.2101085,3.0080392,0,14,14,1,0,6.125,2.52,1.4876033,4.2847099,1.6582423,0.92693746,0.88813591,2,0,1,0,0.47400001,-1.44872,3.0689158,0,1,5,1,1,1,0,0,0,0.73559642,-0.73559642,0.28229961,0.60837162,31.616989,29.408449,0,30.516994,8.458519,0,0,0,0,0,0,0,13.566921,2.503756,0.78867191,0.13845482,0.13845482,0.21132809,0.86154521,0.072873272,91.542435,16.070677,16.070677,24.529196,100.00095,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,116.07163,0,0,0,116.07163,0,2,1,1,0,0,1,1.4822,0,5.6876111,0,0,29.311037,9.5073462,0,55.192799,0,33.326015,2.8712499,33.369564,0,0,5.4488211,0,55.192799,5.6876111,33.326015,30.209999,0.8112781,4,1.9241743,5.6553364,116.07163,128.90675,13.566921,0,0,0,61.02544,41.479271,13.566921,110.112,62,6,36 O=C(C)c1oc(C)cc1,1-(5-methylfuran-2-yl)ethanone,Chemidplus3DMolFile,2.1700001,1193-79-9,19.258345,1,1,0,0,1,0,5,0,17,0,1,9,4,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.3555968,-2.1619558,-0.41400817,0.32000098,2.3074567,-2.1578765,-0.22680542,0.45092252,2.3695235,-1.9321374,-0.21094224,0.54854017,2.5586894,11.619656,1,0.11111111,5,17,1,9,1,1,0.11111111,11,0,6.8533711,5.4711971,4.6547008,5.1462646,4.1983771,2.773056,2.1606836,2.8045304,0,0,0.78730017,5,0,-0.83117741,-0.33100665,-0.046613939,2.0209131,-0.77789128,-0.19395271,0.097553678,2.1090691,-0.48320532,-0.15214354,0.15417099,2.2742121,1.9956528,3.1234016,3.1234016,1.6545141,1.6545141,-1.7360119,0,3.2102106,3.4624386,0,14,14,1,0,7.1111112,2.7222223,1.704142,5.2061558,1.9043155,1.1399801,1.1015737,2,0,1,0,0.65100002,-1.76211,3.5158403,0,1,5,1,1,1,0,0,0,0.74293518,-0.74293518,0.27948713,0.6122399,31.616989,58.816898,8.458519,8.458519,8.458519,0,0,0,0,0,0,0,13.566921,2.503756,0.81400383,0.12185822,0.12185822,0.18599616,0.87814176,0.064137943,107.35093,16.070677,16.070677,24.529196,115.80945,8.458519,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.88013,0,0,0,131.88013,0,3,1,1,0,0,1,1.79062,0,5.6876111,0,0,34.759857,9.5073462,0,35.286369,0,66.652031,3.34495,33.369564,0,0,10.897642,0,35.286369,5.6876111,66.652031,30.209999,0.7642045,4.1699252,2.1377439,6.0031919,131.88013,147.43423,13.566921,0,0,0,90.433891,27.879314,13.566921,124.139,87,8,42 O=Cc1c(O)ccc(O)c1,Benzaldehyde 2 5-dihydroxy-,NIST2DMolFile,3.277,1194-98-5,18.726757,1,1,0,0,3,0,6,0,16,2,5,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.4306309,-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,-0.24966376,0.29166058,2.2829435,3.2792976,6.3145142,2.4371481,0.94950652,0.86800402,-1.1787384,0,4.3491788,3.6256349,-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 Oc1c(N)cc(C(C)(C)C)cc1,2-Amino-4-tert-butylphenol,NIST2DMolFile,3.3699999,1199-46-8,29.503895,1,1,0,0,1,0,6,0,27,2,3,12,10,36.559322,1.354049,0,0,10,0,0,15,0,1,1,0,0,2.5438364,-2.6313274,-0.29556686,0.4150171,2.5779836,-2.5378158,-0.20101108,0.47071028,2.6827931,-2.3692274,-0.14506294,0.55943155,2.8466301,15.738105,0,0,6,27,0,12,2,1,0.083333336,21,0,9.3533716,7.7566147,6.7320509,7.3533711,5.4097023,4.0003157,3.4880338,4.2550015,0,0,0.74238133,6,0,-0.805125,-0.30707258,-0.026300607,2.4134421,-1.3342619,-0.1740035,0.055987056,2.5550156,-0.52144974,-0.12908094,0.10242147,2.6829655,1.9094594,5.6215949,1.0852134,2.6711879,2.6710939,-2.2494242,0,3.4783449,5.013432,-0.001386849,9.8573685,14,1.0105678,0.00082736433,10.083333,3.3950617,2.4930749,7.7505388,2.5404942,1.8263577,1.6408499,2,3,1,0,2.46,-2.7633901,4.9643254,1,1,6,1,1,1,0,0,0,0.31083283,-0.31083283,0.46261394,0.60755628,119.84234,6.6995511,8.458519,0,0,0,0,18.017035,17.742489,0,13.566921,0,0,0,1,0.26760313,0,0,0.73239684,0,184.32686,49.326447,0,0,135.00041,0,0.5,1,0,0,0,0,1,0,0,0,1,0,184.32686,0,0,0,184.32686,0,3,0,1,0,0,0.33333334,2.2718999,58.282413,0,0,0,3.185575,0,0,52.929554,0,107.97822,5.1219201,0,25.385227,0,8.4290028,2.7567475,85.826744,0,99.978043,46.25,0.65002245,4.5849624,2.4125175,6.869782,184.32686,202.20874,0,0,0,17.742489,153.01744,0,31.30941,165.23599,189,16,60 O=C(C#C)C,but-3-yn-2-one,NIST3DMolFile,4.96,1423-60-5,10.509172,1,1,0,0,1,0,0,0,9,0,1,5,3,12.529325,1.3921472,0,0,4,0,0,4,0,0,1,0,0,2.7716937,-2.0887539,-0.3866407,0.30682343,2.1812427,-2.1235704,-0.33787128,0.34516823,2.1788473,-1.8767289,-0.12982626,0.45178205,2.4145365,5.3308282,0,0,0,8,1,4,1,1,0.25,6,1,4.2844572,2.9855986,2.5773504,3.284457,2.2700555,1.2427993,1.0386752,1.6927054,0,0,0.71809322,3,0,-0.67378926,-0.34092796,-0.020009765,1.5259219,-0.82191634,-0.29496291,0.019317582,1.5116918,-0.46765336,-0.12160009,0.13831566,1.7827228,1.563786,2.5890017,2.5890017,0.79712868,0.79712868,-0.73380268,0,1.9771854,1.9234563,0,14,14,1,0,5,2.25,4,2.8295984,1.0406735,1.2938941,0.58893764,1,0,1,0,0.27700001,-0.84789997,2.0524445,0,1,0,1,0,1,0,0,0,0.30263132,-0.30263132,0.71292055,0.93273318,0,29.408449,0,0,8.458519,0,0,45.216946,0,0,0,0,13.566921,0,0.77211326,0.60820854,0.14037044,0.22788671,0.39179143,0.087516256,74.625397,58.783867,13.566921,22.02544,37.86697,8.458519,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.208608,0,5.6876111,23.862217,17.030573,31.488184,0,0,0,0,33.326015,1.9514,23.862217,0,0,17.030573,0,0,37.175793,33.326015,17.07,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,13.566921,0,0,0,74.625397,8.458519,13.566921,68.074997,18,2,16 O=C(OC1=CCCCC1)C,cyclohexen-1-yl ethanoate,Chemidplus3DMolFile,2.5999999,1424-22-2,23.685516,1,1,0,0,1,0,0,0,22,0,1,10,7,29.087946,1.3221793,0,0,8,0,0,12,0,0,2,0,0,2.1551864,-2.6374292,-0.46312061,0.30157301,2.5978303,-2.4836495,-0.36958727,0.31414887,2.7535145,-2.3860059,-0.22071557,0.50996041,2.8523972,15.992484,1,0.1,0,22,2,10,1,2,0.2,20,0,7.3973413,6.2222738,5.4057775,5.6902347,4.7876935,3.6628492,3.0504768,3.3938468,0,0,0.77178043,6,0,-0.77957344,-0.42980587,-0.10015964,2.271688,-0.83013976,-0.29210281,-0.037,2.3936174,-0.52208745,-0.20355512,0.090289786,2.5055339,2.2267184,3.4567463,3.4567463,1.5553427,1.5553427,-1.6493391,0,1.8217613,3.9002273,0,14,14,1,0,8.1000004,4,3.1111112,6.724452,3.2443359,2.4755361,2.181638,2,0,1,0,1.654,-1.11558,3.9843066,0,1,6,1,1,2,0,0,0,0.55038422,-0.55038422,0.50213915,0.50996155,47.425484,24.267014,29.408449,0,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.79159415,0.21585394,0.1088146,0.20840588,0.78414607,0.099591285,116.90944,31.879171,16.070677,30.779177,115.80945,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,3,0,1,0,0,0.69999999,2.0074,0,7.7454643,34.862103,0,0,5.2434282,0,17.643185,75.473625,33.326015,3.8317001,34.862103,0,0,5.2434282,0,93.116806,7.7454643,33.326015,26.299999,0.72192812,4.321928,2.4245358,6.2958374,147.68861,165.9617,13.566921,0,0,0,116.90944,17.212255,13.566921,140.18199,126,9,44 Fc1c(C)ccc([N+](=O)[O-])c1,2-fluoro-1-methyl-4-nitrobenzene,Chemidplus3DMolFile,3.3299999,1427-07-2,19.581758,1,1,0,0,0,0,6,0,17,0,0,11,9,32.325607,1.9015064,0,0,7,0,1,6,0,1,2,0,0,2.4406667,-2.2401454,-0.53098714,0.48144341,2.2860079,-2.1338863,-0.327777,0.63959283,2.3916628,-1.9909375,-0.29780617,0.68176574,2.5334053,9.0182419,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,5.8737254,4.2320509,4.8533711,5.1090608,3.0157714,2.2380338,3.0436769,0,0,0.91663522,6,0,-0.73326468,-0.41679689,0.0046932753,2.0839455,-0.80916601,-0.21133696,0.16402335,2.1917684,-0.49243614,-0.16200764,0.18775003,2.3203547,3.2467294,3.1066561,3.1066561,2.1911147,2.1911147,-2.3577683,0,4.3896375,3.8230662,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.3158407,2.3982153,1.4201926,1.3769768,3,0,1,0,2.3269999,-2.6305599,3.8114469,1,1,6,1,1,1,0,0,0,0.72088665,-0.72088665,0.402657,0.35830444,47.425484,19.836529,24.82934,0,0,6.6995511,0,0,0,0,0,11.908636,33.931049,0,0.63673496,0.31694323,0.31694323,0.36326504,0.68305677,0.046321813,92.091354,45.839684,45.839684,52.539234,98.790901,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,144.63058,0,0,0,144.63058,0,3,1,1,0,0,0,2.04232,0,7.0856161,9.1210184,50.935009,3.185575,0,0,52.929554,0,51.042877,3.77914,7.0856161,14.960114,60.056026,3.185575,2.7567475,52.929554,0,33.326015,45.82,0.68403846,4.4594316,2.3710012,6.6055841,144.63058,162.63831,0,0,0,0,110.69954,33.931049,0,155.12799,152,14,52 O=C(C)c1ccc(C#N)cc1,4-acetylbenzonitrile,Chemidplus3DMolFile,2.6300001,1443-80-7,22.409552,1,1,0,0,2,0,6,0,18,0,2,11,7,26.87784,1.4932134,0,0,9,0,0,7,0,1,1,0,0,2.2860181,-2.2232428,-0.65197682,0.66001594,2.2697999,-2.1937945,-0.54808778,0.7294718,2.3254242,-1.9511698,-0.45456225,0.85216576,2.5573387,9.2704487,1,0.090909094,6,18,1,11,1,2,0.18181819,10,1,8.2675848,6.1648631,5.309401,6.2675848,5.236382,3.2490981,2.8213673,3.951925,0,0,0.75187308,7,0,-0.72248209,-0.42845494,0.092960104,2.0552819,-0.77807832,-0.30607957,0.17724195,2.1516118,-0.46797764,-0.2161528,0.23946685,2.3472281,3.4660199,3.5766058,3.5766058,2.104202,2.104202,-2.4658577,0,5.2392817,4.2859969,0,14,14,1,0,9.090909,4.1326532,2.5,5.5573983,2.3835938,1.3673327,1.2042345,2,0,1,0,1.419,-2.04808,4.3873091,0,1,6,1,1,2,0,0,0,0.48215678,-0.48215678,0.35981813,0.60421449,65.44252,31.616989,20.299505,8.458519,0,0,0,0,0,0,17.742489,0,13.566921,0,0.91365629,0.19926189,0.086343698,0.086343698,0.8007381,0,143.56003,31.30941,13.566921,13.566921,125.81754,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,157.12694,0,0,0,157.12694,0,4,1,1,0,0,0.72727275,1.760884,0,5.6876111,0,47.661102,30.233366,0,0,70.572739,0,33.326015,4.1161499,23.862217,31.059357,0,22.972897,0,70.572739,5.6876111,33.326015,40.860001,0.68403846,4.4594316,2.5410447,6.5738969,157.12694,183.68126,31.30941,0,0,0,97.059509,28.758026,31.30941,145.161,162,13,50 O=C(C)c1c(O)ccc(C)c1,1-(2-hydroxy-5-methylphenyl)ethanone,Chemidplus3DMolFile,3.3099999,1450-72-2,24.111931,1,1,0,0,2,0,6,0,21,1,3,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.5185201,-2.3009593,-0.44340271,0.42755407,2.3089092,-2.2118366,-0.3047218,0.47971511,2.4275041,-2.0149961,-0.23455666,0.59704971,2.6009657,11.89007,1,0.090909094,6,21,1,11,1,1,0.090909094,14,0,8.4307213,6.5875125,5.7320509,6.4307213,5.1090608,3.4157648,2.9880338,3.9543605,0,0,0.77440882,5,0,-0.759978,-0.38546082,0.0014515739,2.1640003,-0.77908647,-0.23278204,0.033487733,2.2976933,-0.47934869,-0.16894461,0.15401138,2.4485476,2.4554353,4.9266052,2.8746455,2.1474273,2.0303082,-2.0439224,0,4.1740799,4.3307986,-0.31094098,7.3455787,14,1.858652,0.22202864,9.090909,3.5999999,2.2145329,6.5231295,2.4867532,1.4780163,1.474674,2,1,1,0,1.784,-1.8091201,4.3522305,0,1,6,1,1,1,0,0,0,0.50488365,-0.50488365,0.34754568,0.57687974,61.02544,31.616989,8.458519,8.458519,0,0,0,18.017035,0,0,13.566921,0,13.566921,0,0.91230762,0.29184136,0.087692395,0.087692395,0.70815867,0,141.14342,45.150875,13.566921,13.566921,109.55946,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,154.71034,0,0,0,154.71034,0,3,1,1,0,0,0,1.9032201,25.385227,5.6876111,0,0,30.233366,0,0,52.929554,0,71.895454,4.2848301,23.862217,25.385227,0,11.614578,0,52.929554,5.6876111,66.652031,37.299999,0.68403846,4.4594316,2.2397416,6.6242061,154.71034,180.90831,13.566921,0,0,0,119.11798,8.458519,27.133842,150.177,148,14,52 BrCC(=O)c1cscc1,Ketone bromomethyl 3-thienyl (7CI 8CI),Name2DMolFile,5.2199998,1468-82-2,20.645966,1,1,0,0,1,0,5,0,14,0,1,9,7,26.183554,1.8702538,0,1,6,0,0,5,0,0,1,0,1,2.2881806,-2.1528606,-0.51627916,0.47901767,2.2745314,-2.2465572,-0.34999084,0.70388442,2.3171194,-1.8615024,-0.29816455,0.82803333,2.6019335,9.9940348,2,0.22222222,5,14,1,9,2,2,0.22222222,8,0,6.6902347,7.0361118,3.4391575,3.9831276,4.342535,4.5213051,1.514237,2.0580783,0,0,1.1591752,5,0,-0.74750471,-0.38371265,0.030902896,1.905807,-0.86210805,-0.21807668,0.30007625,2.0515306,-0.41788796,-0.16972058,0.3942329,2.2556896,2.1306643,2.2829788,2.2829788,2.7844207,2.7844207,-2.8829119,0,3.3086829,4.0923948,0,14,14,1,0,7.1111112,3.2396693,1.704142,8.3571739,3.8901286,2.0885236,3.6122756,1,0,1,0,2.043,-2.4370699,4.3624091,1,1,5,1,1,2,0,0,0,0.50954753,-0.50954753,0.36017632,0.56998986,2.2085397,0,15.852162,28.219137,0,0,0,15.808495,79.193962,0,0,0,13.566921,0,0.91238624,0.70112967,0.087613754,0.087613754,0.29887035,0,141.2823,108.56937,13.566921,13.566921,46.279839,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,154.84921,0,0,0,154.84921,0,3,1,1,0,0,0.55555558,2.3257,0,5.6876111,0,18.737934,27.047791,0,0,49.275204,0,77.231781,4.24435,23.862217,0,0,3.185575,0,49.275204,24.425547,77.231781,17.07,0.7642045,4.1699252,2.167346,6.0009203,154.84921,172.56667,13.566921,0,0,0,132.82378,8.458519,13.566921,205.075,89,8,40 O=C(OC)CCCCCCCCCCCC(=O)OC,Tridecanedioic acid dimethyl ester,NIST2DMolFile,4.6539998,1472-87-3,48.278206,0,0,1,2,2,0,0,0,47,0,2,19,13,59.85638,1.27354,0,0,15,0,0,28,0,0,4,0,0,3.0307937,-2.7223101,-0.248115,0.052962035,2.6645632,-2.5613809,-0.10015584,0.123,2.827769,-2.4719172,0.04424696,0.1057,2.9148846,36.357796,12,0.66666669,0,46,2,18,12,14,0.77777779,44,0,14.347089,12.411168,10.778174,10.932875,9.2019072,7.3400998,5.7071066,5.8164964,0,0,0.75970238,16,0,-0.80231869,-0.41713136,-0.10703796,2.5975125,-0.84533608,-0.280931,-0.037,2.721688,-0.53371543,-0.13764033,-0.054299999,2.8095551,4.7736602,7.5591559,7.5591559,4.215323,4.215323,-3.5872154,0,1.9100581,7.622807,0,14,14,1,0,19,14.409972,14.222222,17.193777,12.963723,12.73637,11.731336,4,0,1,0,3.9820001,-4.1808,7.7812243,0,1,0,1,0,12,1,0,0,1.1257304,-1.1257304,0.2415603,0.26527137,142.27646,31.616989,0,71.316856,0,29.416998,0,0,0,0,0,0,32.141354,0,0.79933298,0.10477392,0.10477392,0.20066702,0.89522606,0.095893107,245.2103,32.141354,32.141354,61.558353,274.62729,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,306.76865,0,0,0,306.76865,0,8,0,0,0,0,0.21052632,3.6235001,0,15.490929,69.724205,0,0,70.767738,0,0,207.55246,0,7.4819002,69.724205,0,0,0,0,207.55246,15.490929,70.767738,52.599998,0.46811688,5.1699252,3.8135664,8.1099014,306.76865,321.39032,27.133842,0,0,0,245.2103,34.424511,27.133842,272.38498,1080,18,74 ClC/C=C\CCl,(Z)-1 4-dichlorobut-2-ene,DSSTox2DMolFile,4.0219998,1476-11-5,15.400758,1,1,0,0,0,0,0,0,12,0,0,6,6,17.509775,1.4591479,0,0,4,2,0,6,0,0,0,0,0,2.4009097,-2.2550535,-0.24869917,0.24896713,2.2433009,-2.2140093,-0.082755864,0.58680606,2.3191717,-1.9671466,-0.081675798,0.55910754,2.5409026,7.3992419,2,0.40000001,0,11,1,5,2,2,0.40000001,10,0,4.8284273,4.8367009,2.5689142,2.8284271,2.9142137,2.7533975,1.1498299,1.5,0,0,0.99192911,5,0,-0.74597394,-0.27213714,-0.049779147,1.7257098,-0.75533623,-0.10523073,0.26269051,1.8629347,-0.44366544,-0.099164248,0.25651309,2.0203333,0.70770073,1.7088728,1.7088728,2.1979413,2.1979413,-1.7445436,0,0.69314718,2.7198632,0,14,14,1,0,6,5,5.3333335,8.4989452,7.6436286,8.7800255,10.827129,0,0,1,0,2.0420001,-1.62692,3.0213156,1,1,1,1,0,2,0,0,0,0.24110597,-0.24110597,0.5,0.45022315,0,0,36.239403,0,0,0,0,31.616989,0,59.163895,0,0,0,0,1,0.71469593,0,0,0.28530407,0,127.02029,90.780884,0,0,36.239403,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.02029,0,0,0,127.02029,0,3,1,0,0,0,0,2.0202,0,0,0,38.366875,0,0,0,35.286369,0,78.297287,3.0580001,0,0,0,0,0,35.286369,38.366875,78.297287,0,0.85240519,3.321928,2.1492555,4.7043028,127.02029,119.91784,0,0,0,0,127.02029,0,0,124.99799,35,3,18 C(=C)n1c2c(c3c1cccc3)cccc2,9H-Carbazole 9-ethenyl-,DSSTox2DMolFile,5.2399998,1484-13-5,33.074722,0,0,1,1,0,0,13,0,26,0,0,15,14,30.854715,1.1867199,0,0,14,0,0,11,0,1,0,0,0,1.8523164,-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,-0.18663831,0.18493663,2.7462151,0,2.5458853,2.5458853,4.1430445,4.1430445,-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(Cc1ccccc1)c1cc(N)ccc1,Benzenamine 3-(phenylmethoxy)-,DSSTox2DMolFile,3.8800001,1484-26-0,33.45031,0,0,1,1,1,0,12,0,28,1,2,15,13,38.394505,1.3712323,0,0,13,0,0,13,0,1,1,0,0,1.6438739,-2.3395267,-0.64092243,0.66468376,2.2942579,-2.3279095,-0.53807992,0.7757256,2.4561543,-2.046175,-0.46789271,0.82652408,2.5880735,15.467691,3,0.1875,12,29,0,16,2,3,0.1875,17,0,10.510225,8.3888578,7.4032593,8.8031187,7.3433366,4.8670788,4.0856042,5.857738,0,0,0.73467016,9,0,-0.81212485,-0.38948855,0.072920695,2.2435815,-1.3343227,-0.26386139,0.15918516,2.4167442,-0.47786239,-0.21439795,0.1810831,2.5401316,1.9685223,5.5781851,2.9339743,2.7255874,2.7255874,-2.9900637,0,6.5571651,6.110662,0,14,14,1,0,11.484375,5.915,3.8109641,7.8040509,3.8961208,2.446413,2.027035,2,2,1,0,3.0150001,-2.9240401,6.1901917,1,1,12,1,2,3,0,0,0,0.43007833,-0.43007833,0.40712813,0.75699657,65.44252,15.158071,0,22.058474,0,0,0,79.042473,0,17.742489,0,0,0,2.503756,0.98760194,0.49165541,0.012398037,0.012398037,0.50834459,0,199.44403,99.288719,2.503756,2.503756,102.65907,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,201.94778,0,0,0,201.94778,0,5,0,2,0,0,1,3.1142001,43.897076,0,0,0,3.185575,0,0,158.78867,0,28.926434,6.1833401,0,10.999887,0,8.4290028,2.7567475,212.61211,0,0,35.25,0.59002918,5,3.0020404,7.4711604,201.94778,253.37764,2.503756,0,0,17.742489,181.70154,0,20.246246,199.25299,412,17,72 Fc1c([N+](=O)[O-])cccc1,Benzene 1-fluoro-2-nitro-,NIST2DMolFile,3.23,1493-27-2,16.488173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,0,1,4,0,1,2,0,0,2.4522195,-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 OCC#Cc1ccccc1,3-phenylprop-2-yn-1-ol,Chemidplus3DMolFile,3.0699999,1504-58-1,21.976343,1,1,0,0,1,0,6,0,18,1,2,10,9,22.529325,1.2516291,0,0,9,0,0,8,0,0,1,0,0,2.0598478,-2.164305,-0.66659367,0.70844918,2.1311023,-2.2381046,-0.57705408,0.70487314,2.2603881,-1.8944772,-0.49006712,0.87164146,2.4361787,8.745656,2,0.2,6,18,0,10,2,2,0.2,11,1,7.2342043,5.5410719,5.0938582,6.2342043,4.9318519,3.0804648,2.7642369,4.2247448,0,0,0.71391344,7,0,-0.77338398,-0.4034327,0.092354119,1.9438865,-0.87808317,-0.31687525,0.14449959,2.0703411,-0.48889163,-0.20313181,0.21821649,2.2537475,1.2439777,4.1492529,2.6832654,1.9004406,1.9004406,-1.9756863,0,4.334012,4.0023456,0,14,14,1,0,8.1000004,4.7603307,3.1111112,5.3143935,2.9556541,1.8451205,1.570751,1,1,1,0,2.1300001,-2.0841401,4.1795807,0,1,7,1,1,2,0,0,0,0.317312,-0.317312,0.81255478,0.64565933,81.251015,0,0,0,0,22.058474,0,0,31.616989,0,0,13.566921,0,0,0.76008767,0.30428228,0.091363795,0.23991232,0.69571769,0.14854851,112.868,45.18391,13.566921,35.625397,103.30949,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,4,0,1,0,0,1,1.030408,25.385227,0,0,54.987408,3.185575,0,0,88.215919,0,0,4.0405798,0,25.385227,0,37.246723,0,88.215919,20.926258,0,20.23,0.72192812,4.321928,2.5657051,6.2731547,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,132.162,133,9,42 S=C(NCCCC)N,Urea 1-butyl-2-thio-,NIH3DMolFile,2.8099999,1516-32-1,21.901516,1,1,0,0,1,0,0,0,20,2,3,8,4,29.809372,1.4904686,0,0,5,0,0,12,0,2,0,0,1,2.7370529,-2.6072311,-0.2174504,0.37218401,2.5312662,-2.7080812,-0.12014585,0.54259592,2.6343558,-2.3451135,0.030084822,0.5858264,2.7937119,14.258484,3,0.42857143,0,19,1,7,4,4,0.5714286,18,0,6.4057775,5.9234157,3.6213202,3.6986706,3.7700555,3.2117078,1.7071068,1.7071068,0,0,0.8380937,6,0,-0.84654886,-0.26588985,0.065738395,2.0971432,-1.3709023,-0.23147762,0.16302957,2.1538272,-0.52765673,-0.060586665,0.17633936,2.3534954,3.8402166,5.2695007,1.1277509,0.54059011,0.54059011,-0.98666155,0,1.2358525,3.7529523,0,14,14,1,0,8,5.1428571,7.1999998,7.612144,4.854528,6.7489228,4.6191707,2,3,1,0,0.787,-1.78959,3.8068497,0,1,0,1,0,3,0,0,0,0.29288426,-0.29288426,0.42237133,0.65523183,61.02544,33.466129,31.384512,0,0,0,0,0,0,17.742489,5.6825762,0,0,0,1,0.1568981,0,0,0.84310192,0,149.30115,23.425066,0,0,125.87608,0,0.5,1,0,0,0,0,1,0,0,0,1,0,149.30115,0,0,0,149.30115,0,3,0,0,0,0,0.875,0.61970001,50.90794,0.28452146,0,18.439579,0,0,0,0,37.736813,78.518044,3.9697101,0,0,18.01075,0,32.897186,37.736813,18.7241,78.518044,70.139999,0.75787848,3.8073549,2.4620872,5.5870352,149.30115,143.34315,31.384512,0,0,23.425066,81.324944,13.166624,54.809578,132.231,79,5,28 O(C)c1cc(C#N)ccc1,m-Anisonitrile (8CI),NIST2DMolFile,3.01,1527-89-5,20.649551,1,1,0,0,2,0,6,0,17,0,2,10,7,25.835384,1.5197284,0,0,8,0,0,7,0,1,1,0,0,2.2956154,-2.241425,-0.61117011,0.58972055,2.1923792,-2.2448835,-0.53627908,0.7034781,2.3406689,-1.9613084,-0.41716135,0.77156568,2.4861856,10.228449,1,0.1,6,17,0,10,1,2,0.2,10,1,7.3973413,5.6648631,4.809401,5.6902347,4.8637033,2.9073465,2.0713673,3.0412414,0,0,0.74729168,6,0,-0.78851604,-0.43012971,0.028424466,1.9836191,-0.88674659,-0.34452671,0.14301673,2.1360137,-0.48328865,-0.20666097,0.16093634,2.2723131,2.7310393,3.1762779,3.1762779,1.8794779,1.8794779,-2.0928652,0,4.5219154,3.9051208,0,14,14,1,0,8.1000004,4,2.2857144,5.2359242,2.4417336,1.3303797,1.2784731,2,0,1,0,1.559,-1.78619,4.0240908,0,1,6,1,1,2,0,0,0,0.51849413,-0.51849413,0.34937122,0.63195372,63.233978,10.667059,20.299505,35.658428,0,0,0,0,0,0,17.742489,0,0,2.503756,0.98332,0.13488036,0.016680008,0.016680008,0.86511964,0,147.60146,20.246246,2.503756,2.503756,129.85898,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.10522,0,0,0,150.10522,0,3,0,1,0,0,0.1,1.566884,10.999887,0,0,47.661102,3.185575,35.383869,0,70.572739,0,5.2434282,3.7709,0,42.059242,0,25.03075,0,70.572739,0,35.383869,33.02,0.72192812,4.321928,2.3375406,6.3134742,150.10522,168.73465,20.246246,0,0,0,109.55946,20.299505,20.246246,133.14999,121,11,44 OC(CC)(C)c1ccccc1,Benzenemethanol alpha-ethyl-alpha-methyl-,DougDB3DMolFile,3.0599999,1565-75-9,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.4643824,-2.6027703,-0.5447886,0.60627168,2.582725,-2.4643295,-0.45242193,0.68765199,2.72721,-2.3600662,-0.40754944,0.74957317,2.8259959,15.304898,2,0.18181819,6,25,0,11,3,2,0.18181819,19,0,8.3199911,7.0410719,6.5938582,7.3199911,5.165832,3.9449506,3.7213438,4.665832,1,1,0.70759177,6,0,-0.79288405,-0.36283031,0.060639273,2.3574951,-0.77990258,-0.26285517,0.13766636,2.4986672,-0.52645099,-0.18588521,0.16355011,2.6110997,1.3432713,3.441947,2.3134019,2.2160726,2.2160726,-2.053911,0,3.0649529,4.6259947,0,14,14,1,0,9.090909,3.5999999,2.2145329,7.1800485,2.7688029,1.6630583,1.8072853,1,1,1,0,2.8670001,-2.01209,4.7035422,0,1,6,1,1,2,0,0,0,0.22556227,-0.22556227,0.64447969,0.980627,76.833931,0,0,0,0,0,0,79.042473,0,0,0,13.566921,0,0,0.91993243,0.54655087,0.080067605,0.080067605,0.45344916,0,155.8764,92.60939,13.566921,13.566921,76.833931,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.44333,0,0,0,169.44333,0,3,0,1,0,0,1,2.6156001,25.385227,0,0,0,3.185575,0,0,88.215919,18.868406,66.652031,4.6420798,0,25.385227,0,3.185575,0,107.08433,0,66.652031,20.23,0.68403846,4.4594316,2.3250134,6.6146426,169.44333,192.35526,0,0,0,0,155.8764,0,13.566921,150.22099,150,14,52 OC(/C=C/C)C,3-Penten-2-ol,NIST3DMolFile,1.599,1569-50-2,16.26993,1,1,0,0,1,0,0,0,16,1,2,6,5,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.6920218,-2.4352753,-0.42679095,0.5426544,2.3992043,-2.435921,-0.42092586,0.46928975,2.4395206,-2.1861181,-0.3420113,0.62192696,2.6465199,10.93207,1,0.2,0,15,1,5,2,1,0.2,14,0,4.9915638,4.1792645,3.7320509,3.9915638,2.7700555,2.079566,1.8213673,2.1927054,1,1,0.70608479,4,0,-0.79558271,-0.30085042,0.059524573,1.9307466,-0.87395,-0.23368105,-0.0083033573,2.006937,-0.51500154,-0.17546836,0.13463351,2.1678104,1.3349608,2.5601039,1.438043,1.180716,1.180716,-0.74474502,0,0.69314682,2.5450943,0,14,14,1,0,6,3.2,5.3333335,5.1585608,2.6520491,4.2584472,2.2801261,1,1,1,0,0.82800001,-0.54184002,2.6587541,0,1,1,1,0,1,0,0,0,0.2461794,-0.2461794,0.70594031,0.88682783,74.625397,0,0,8.458519,0,0,0,15.808495,0,0,0,13.566921,0,0,0.87936151,0.26120925,0.12063847,0.12063847,0.73879075,0,98.89241,29.375416,13.566921,13.566921,83.083916,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,0,0.94330001,25.385227,0,6.4686494,0,0,0,0,35.286369,0,66.652031,2.6494801,0,25.385227,0,6.4686494,0,35.286369,0,66.652031,20.23,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,86.133995,32,3,20 SC1CCCCC1,Cyclohexanethiol,DSSTox2DMolFile,2.9960001,1569-69-3,21.461515,1,1,0,0,0,0,0,0,19,0,0,7,6,22.181297,1.1674367,0,0,6,0,0,12,0,0,0,0,1,2.1229179,-2.7692351,-0.49126339,0.55522078,2.7110121,-2.644805,-0.49966285,0.58594024,2.8495131,-2.505903,-0.34455577,0.68743449,2.9838762,15.398484,0,0,0,19,0,7,1,0,0,19,0,5.112884,5.454525,4.112884,4.112884,3.3938468,3.5910933,2.8164966,2.8164966,0,0,0.79115623,4,0,-0.7924996,-0.33935425,0.063371174,2.3290172,-0.7654323,-0.2823227,0.11797661,2.4703951,-0.52579606,-0.090680741,0.16886039,2.5780759,1.3624097,0.90919638,0.58734155,1.5212108,1.5216255,-1.569306,0,0,3.377538,-0.0011633069,9.9337997,14,1.0090634,0.00069392624,5.1428571,2.34375,1.5,6.4668365,3.0722656,2.0566406,2.8382628,0,0,1,0,2.72,-2.0501399,3.5208077,0,1,6,1,1,2,0,0,0,0.083067253,-0.083067253,0.69757718,1,79.042473,4.1846013,0,0,0,0,0,0,31.384512,0,0,0,0,0,1,0.27383366,0,0,0.72616631,0,114.61159,31.384512,0,0,83.227074,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,114.61159,0,0,0,114.61159,0,3,1,1,0,0,1,2.2488999,0,0,2.7759552,0,0,0,0,0,140.44914,0,3.586,0,0,0,2.7759552,0,94.342026,0,46.107109,38.799999,0.86312056,3.8073549,1.7608353,5.2548308,114.61159,131.62003,0,0,0,0,83.227074,31.384512,0,116.228,42,5,30 Clc1cc(C)c(O)cc1,Phenol 4-chloro-2-methyl-,DSSTox2DMolFile,3.7,1570-64-5,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.4091668,-2.2716713,-0.55552799,0.56509876,2.2429764,-2.1047633,-0.27293116,0.78370708,2.4388726,-1.9871178,-0.25908673,0.84765685,2.5436819,8.0724487,0,0,6,16,0,9,1,0,0,10,0,6.8533711,5.813158,4.2320509,4.8533711,4.1983771,3.0285873,2.2380338,3.0436769,0,0,0.87056345,5,0,-0.76430696,-0.36243176,0.023866881,2.0039866,-0.7618674,-0.19077997,0.16534646,2.2116182,-0.47860038,-0.12767072,0.29176477,2.3044815,1.1793134,3.123693,1.4270928,2.2490585,2.2490804,-2.1211011,0,3.4598882,3.7204916,-0.00069324928,10.15881,14,1.0057523,0.00041343411,7.1111112,2.7222223,1.704142,6.310812,2.375654,1.4632158,1.6658117,1,1,1,0,2.523,-1.91769,3.8345454,0,1,6,1,1,0,0,0,0,0.27253956,-0.27253956,0.46578068,0.6981979,79.042473,4.5197463,8.458519,0,0,0,0,0,29.581947,0,13.566921,0,0,0,1,0.31922019,0,0,0.68077981,0,135.1696,43.148869,0,0,92.020737,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,0,1,0,0,1,2.3540201,25.385227,0,0,0,3.185575,0,3.5006065,52.929554,0,77.718086,3.7853799,0,25.385227,0,11.929609,0,52.929554,0,72.474655,20.23,0.7642045,4.1699252,2.0374763,6.0213828,135.1696,155.67963,0,0,0,0,121.60268,0,13.566921,142.58499,84,10,42 O=C(OC)c1ccc(C=O)cc1,Benzoic acid 4-formyl- methyl ester,DSSTox2DMolFile,3.3,1571-08-0,23.580343,1,1,0,0,2,0,6,0,20,0,2,12,7,29.15435,1.4577174,0,0,9,0,0,8,0,0,3,0,0,2.2881293,-2.2181106,-0.51166213,0.48806539,2.2378914,-2.2560318,-0.34503135,0.57962686,2.2841973,-1.9509495,-0.31729084,0.63134336,2.5308449,12.577656,2,0.16666667,6,20,2,12,1,3,0.25,12,0,8.9746914,6.6114964,5.3867512,6.2675848,5.7743869,3.4122412,2.3600423,3.3745749,0,0,0.81482613,8,0,-0.74657816,-0.40722549,0.018426612,2.0806513,-0.83119857,-0.24228103,0.097302571,2.1488035,-0.48249552,-0.18708159,0.12172861,2.3678064,4.0082293,5.0992661,5.0992661,1.8358666,1.8358666,-2.1626661,0,5.1197901,4.4680462,0,14,14,1,0,10.083333,4.8888888,2.7777777,6.8251495,3.1769259,1.7475294,1.8069162,3,0,1,0,1.774,-1.77272,4.5124412,0,1,6,1,1,2,0,0,0,0.83761573,-0.83761573,0.35316268,0.35256055,65.44252,2.2085397,0,35.658428,22.058474,14.708499,0,0,0,0,0,0,29.637598,0,0.60872674,0.17463255,0.17463255,0.39127326,0.82536745,0.21664071,103.30949,29.637598,29.637598,66.404572,140.07646,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,1,1,0,0,0.16666667,1.2857,0,7.7454643,31.145109,0,54.095581,35.383869,0,70.572739,0,0,4.3168998,58.724319,0,0,6.37115,0,70.572739,7.7454643,55.529087,43.369999,0.65002245,4.5849624,2.6851485,6.8286514,169.71407,191.5697,27.133842,0,0,0,103.30949,39.270729,27.133842,164.15999,210,15,54 OC/C=C\CC,2-Penten-1-ol (2Z)-,NIST3DMolFile,1.895,1576-95-0,16.26993,1,1,0,0,1,0,0,0,16,1,2,6,5,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.4009097,-2.4235795,-0.54865873,0.61344087,2.3616033,-2.3257036,-0.4666642,0.57125407,2.5172808,-2.1646714,-0.42613044,0.73560017,2.6255066,10.93207,2,0.40000001,0,15,1,5,2,2,0.40000001,14,0,4.8284273,4.0161276,3.5689142,3.8284271,2.9142137,2.1731644,1.8569367,2.2071068,0,0,0.70608479,5,0,-0.79327589,-0.34025908,0.069526188,1.9099051,-0.87301695,-0.23364528,-0.00031391508,2.0229409,-0.51346821,-0.18523183,0.17354433,2.1518476,1.3185606,2.5619421,1.4002701,1.439154,1.439154,-0.83516526,0,0.69314682,2.5450943,0,14,14,1,0,6,5,5.3333335,5.1585608,4.1438265,4.2584472,3.5626969,1,1,1,0,0.84100002,-0.72984999,2.6955426,0,1,1,1,0,2,0,0,0,0.24330644,-0.24330644,0.8550148,0.88445324,61.02544,0,0,0,22.058474,0,0,15.808495,0,0,0,13.566921,0,0,0.68321532,0.26120925,0.12063847,0.31678471,0.73879075,0.19614623,76.833931,29.375416,13.566921,35.625397,83.083916,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,0,0,0,0,0,0.94489998,25.385227,0,0,20.926258,0,0,0,35.286369,18.868406,33.326015,2.65168,0,25.385227,0,0,0,54.154774,20.926258,33.326015,20.23,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,86.133995,35,3,18 O=C(O)C/C=C/CC,3-Hexenoic acid (3E)-,NIST3DMolFile,2.7780001,1577-18-0,18.83193,1,1,0,0,2,0,0,0,18,2,4,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.7648008,-2.422116,-0.53395003,0.5072639,2.3813612,-2.2906942,-0.46338829,0.50639302,2.5290463,-2.1648452,-0.34941211,0.64255011,2.6420572,11.89007,3,0.42857143,0,17,2,7,2,3,0.42857143,15,0,6.4057775,4.924376,4.0689139,4.4057775,3.7700555,2.638221,2.21049,2.615355,0,0,0.78055644,6,0,-0.78189284,-0.39449087,0.074850552,1.9873683,-0.87247396,-0.27318138,0.07810124,2.094645,-0.51273632,-0.2035339,0.18665779,2.2281935,2.2555766,4.8644996,2.0282483,1.2260761,1.3113928,-1.0468982,0,1.6476773,3.1379118,-0.99306339,4.8441706,14,1.0422627,2.9635,8,5.1428571,7.1999998,6.2972159,3.8894446,5.2558231,3.061584,2,1,1,0,1.128,-1.1236,3.2431068,0,1,1,1,0,3,0,0,0,0.46059135,-0.46059135,0.6639533,0.56715596,45.216946,0,15.808495,0,0,0,14.708499,31.616989,0,13.566921,0,0,13.566921,0,0.78975004,0.43685862,0.10088073,0.21024998,0.56314141,0.10936926,106.20935,58.750832,13.566921,28.275419,75.73394,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,0,0,0,0,0,1.4273,0,7.7454643,23.862217,25.385227,0,0,0,35.286369,37.736813,33.326015,3.16838,23.862217,0,25.385227,0,0,73.023178,7.7454643,33.326015,37.299999,0.75787848,3.8073549,2.4620872,5.5870352,134.48477,133.32027,0,0,0,0,92.642426,14.708499,27.133842,114.144,79,5,28 Brc1ccc(CC)cc1,Benzene 1-bromo-4-ethyl-,DSSTox2DMolFile,3.6700001,1585-07-5,23.131138,0,0,1,1,0,0,6,0,18,0,0,9,9,22.529325,1.2516291,0,1,8,0,0,9,0,0,0,0,0,2.2327912,-2.4197259,-0.57770854,0.60324472,2.3646061,-2.3110936,-0.32055739,0.83718866,2.4846959,-2.1578922,-0.2811549,0.89003128,2.6411712,11.128863,1,0.11111111,6,18,0,9,2,1,0.11111111,12,0,6.6902347,6.9804688,5.0165076,5.6902347,4.3256984,3.8640079,2.8820274,3.7483482,0,0,0.97687477,6,0,-0.77457505,-0.37058082,0.043592956,2.0778008,-0.69170082,-0.15259868,0.21611913,2.2492239,-0.51281661,-0.11011726,0.25464055,2.3818517,0.31423289,1.5042479,1.5042479,3.6739299,3.6739299,-3.0348928,0,3.1803622,4.1526155,0,14,14,1,0,7.1111112,3.2396693,2,7.109601,3.2388868,1.9994608,2.5585768,0,0,1,0,3.477,-3.4644101,4.3929777,0,1,6,1,1,1,0,0,0,0.078678392,-0.078678392,0.43908089,0.6227777,79.086143,0,0,0,0,0,0,77.450378,0,0,0,0,0,0,1,0.49477515,0,0,0.50522488,0,156.53651,77.450378,0,0,79.086143,0,0.5,1,0,0,0,0,1,0,0,0,1,0,156.53651,0,0,0,156.53651,0,3,0,1,0,0,1,3.0114701,0,0,0,0,3.185575,21.92351,0,70.572739,0,79.280106,4.3520002,0,0,3.0551045,3.185575,0,89.441139,0,79.280106,0,0.7642045,4.1699252,2.2501361,5.9860415,156.53651,180.15819,0,0,0,0,156.53651,0,0,185.064,90,9,40 OCc1cc2c(cc1)cccc2,naphthalen-2-ylmethanol,Chemidplus3DMolFile,3.3900001,1592-38-7,26.829929,1,1,0,0,1,0,10,0,22,1,2,12,11,26.834467,1.2197485,0,0,11,0,0,10,0,0,1,0,0,1.9260316,-2.3077419,-0.71803665,0.76193231,2.2676449,-2.1654973,-0.61031044,0.69228977,2.4386494,-2.0170999,-0.55897659,0.89929366,2.5798891,10.93207,1,0.07692308,11,23,0,13,2,1,0.07692308,12,0,8.3889055,6.6957722,6.2485585,7.388905,5.8981781,3.9851654,3.6689374,5.1910715,0,0,0.73005664,7,0,-0.78924,-0.42687851,0.10765862,2.2360458,-0.77979821,-0.29496029,0.14130065,2.4241309,-0.49482527,-0.23284358,0.2357914,2.5608978,1.3050159,3.8211706,2.6093807,2.5644739,2.5644739,-2.6352751,0,5.2825251,4.8686438,0,14,14,1,0,8.5917158,3.8062284,1.8595041,5.9571776,2.5404601,1.2041591,1.2611644,1,1,1,0,2.6429999,-3.0337801,4.9868002,0,1,11,1,2,1,0,0,0,0.21916687,-0.21916687,0.95176166,0.98177284,2.2085397,0,0,0,22.058474,0,0,115.07654,0,0,0,13.566921,0,0,0.76701796,0.84129918,0.088724598,0.23298204,0.15870079,0.14425744,117.28508,128.64346,13.566921,35.625397,24.267014,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,152.91048,0,0,0,152.91048,0,4,0,2,0,0,1,2.5985,25.385227,0,0,0,3.185575,0,0,128.64822,0,20.926258,5.0075798,0,25.385227,0,3.185575,5.1459289,144.42854,0,0,20.23,0.68129086,4.7004399,2.4826286,6.8545036,152.91048,202.88835,0,0,0,0,139.34355,0,13.566921,158.2,190,16,60 ClC(C#N)C,2-Chloropropionitrile,NIST2DMolFile,2.1370001,1617-17-0,11.227172,1,1,0,0,1,0,0,0,9,0,1,5,3,15.774438,1.7527152,0,0,3,1,0,4,0,1,0,0,0,2.6395078,-2.2812984,-0.19705643,0.15283896,2.3473742,-2.2787228,-0.050649408,0.4287037,2.3798275,-2.0665414,-0.00046921711,0.47756666,2.5733187,5.4528279,0,0,0,8,0,4,2,1,0.25,7,1,4.2844572,3.6584573,2.0773504,2.284457,2.2700555,1.7442858,0.86602539,0.98559856,1,1,0.9258796,3,0,-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,-1.1002367,0,1.0983051,2.0773532,0,14,14,1,0,5,2.25,4,4.91606,2.2006199,3.8805716,2.163676,1,0,1,0,0.79400003,-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 O=C(C=C)CC,Ethyl vinyl ketone,DSSTox2DMolFile,4.52,1629-58-9,14.936344,1,1,0,0,1,0,0,0,14,0,1,6,4,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.8789423,-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 O=C(C=C)CCC,hex-1-en-3-one,Chemidplus3DMolFile,4.6599998,1629-60-3,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.9058056,-2.4963787,-0.34816208,0.26409805,2.4845817,-2.3923037,-0.26313353,0.27544263,2.6013162,-2.2588773,-0.16713709,0.4136641,2.7304256,11.89007,3,0.5,0,16,2,6,3,3,0.5,14,0,5.6986704,4.6069188,4.1986704,4.6986704,3.3080604,2.4617078,2.2575836,2.73071,0,0,0.6976012,5,0,-0.77497923,-0.3328568,-0.03361243,2.0031648,-0.80818546,-0.21199992,-0.017465841,2.0915601,-0.52268851,-0.15742539,0.099077217,2.2386992,1.6926073,2.6324611,2.6324611,1.624334,1.624334,-1.3125594,0,1.6112813,2.9529278,0,14,14,1,0,7,4.1666665,3.8399999,5.2939663,2.9789441,2.5749915,2.2529185,1,0,1,0,1.55,-1.14247,3.0822573,0,1,0,1,0,3,0,0,0,0.29133767,-0.29133767,0.59424549,1,90.433891,15.808495,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.5416,0,5.6876111,23.862217,0,0,0,0,17.643185,37.736813,65.426811,3.0112,23.862217,0,0,0,0,55.379993,5.6876111,65.426811,17.07,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,13.566921,0,0,0,106.24239,8.458519,13.566921,98.144997,50,5,24 SCCCCCCC,1-Heptanethiol,NIST2DMolFile,4.02,1639-09-4,25.888687,1,0,0,1,0,0,0,0,24,0,0,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,0,0,1,2.5300605,-2.6775775,-0.21620294,0.2669819,2.6103053,-2.5233917,-0.13068305,0.35147151,2.7731707,-2.4223146,-0.084721997,0.36764026,2.8717861,19.771313,5,0.71428573,0,23,0,7,7,5,0.71428573,23,0,6.2426405,6.5842814,5.2426405,5.2426405,3.9142137,4.1557899,3.2071068,3.2071068,0,0,0.7344228,7,0,-0.80124646,-0.22766851,-0.036288083,2.2821524,-0.75957173,-0.12312524,0.053020012,2.4319491,-0.53157592,-0.067060962,0.047697965,2.5144417,1.3581085,0.94652516,0.63500404,3.0828288,3.0832119,-2.4809766,0,0,4.0017538,-0.001048638,9.978919,14,1.0082761,0.00062548899,8,7,7.1999998,9.7576532,8.802083,9.2950001,10.735959,0,0,1,0,3.464,-3.16886,4.1946406,0,1,0,1,0,5,0,0,0,0.082148641,-0.082148641,0.83592302,1,108.45092,17.784555,0,0,0,0,0,29.408449,31.384512,0,0,0,0,0,1,0.19911504,0,0,0.80088496,0,157.62,31.384512,0,0,126.23548,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,157.62,0,0,0,157.62,0,4,1,0,0,0,1,2.8866,0,0,0,17.233564,0,0,0,0,140.44914,33.326015,4.2613001,0,0,0,0,0,94.342026,17.233564,79.433128,38.799999,0.75787848,3.8073549,2.6100054,5.5676222,157.62,158.14188,0,0,0,0,126.23548,31.384512,0,132.271,84,5,26 OC(CCCCCCCCC)C,undecan-2-ol,NIST3DMolFile,4.5799999,1653-30-1,36.165031,0,0,1,2,1,0,0,0,36,1,2,12,11,38.024452,1.0562348,0,0,11,0,0,24,0,0,1,0,0,2.8170171,-2.7225223,-0.14871421,0.22074647,2.6597571,-2.5983233,-0.10035052,0.24262203,2.8175676,-2.4721365,-0.064703457,0.29531866,2.9100358,26.236967,8,0.72727275,0,35,0,11,10,8,0.72727275,35,0,9.2342043,8.6814184,8.2342043,8.2342043,5.7700558,5.4509044,5.1927052,5.1927052,1,1,0.67672676,10,0,-0.80610162,-0.20396465,-0.053456541,2.5147264,-0.87463439,-0.11824612,-0.027419914,2.6479485,-0.53421348,-0.10738394,0.017028717,2.7266173,1.3467876,2.6467316,1.581576,4.2318835,4.2318835,-3.461225,0,0,5.3481698,0,14,14,1,0,12,9.090909,11.111111,12,9.090909,11.111111,9.090909,1,1,1,0,4.1069999,-3.8507299,5.4604244,0,1,0,1,0,8,0,0,0,0.22314917,-0.22314917,0.68159413,1,185.28485,0,0,8.458519,0,0,0,76.833931,0,0,0,13.566921,0,0,0.93455744,0.065442584,0.065442584,0.065442584,0.93455744,0,193.74338,13.566921,13.566921,13.566921,193.74338,0,0.5,1,0,0,0,0,1,0,0,0,1,0,207.3103,0,0,0,207.3103,0,5,0,0,0,0,0,3.5079,25.385227,0,6.4686494,0,0,0,0,0,150.94725,66.652031,5.42908,0,25.385227,0,6.4686494,0,150.94725,0,66.652031,20.23,0.61674827,4.4594316,3.1631424,6.7693229,207.3103,218.87711,0,0,0,0,193.74338,0,13.566921,172.312,277,9,44 OC(CCCCCCCCCCC)C,tridecan-2-ol,Chemidplus3DMolFile,5.1700001,1653-31-2,42.352203,0,0,1,2,1,0,0,0,42,1,2,14,13,43.765678,1.04204,0,0,13,0,0,28,0,0,1,0,0,2.8519173,-2.7338164,-0.14871421,0.22074647,2.6682966,-2.6001735,-0.10034875,0.24262203,2.831815,-2.4820139,-0.064703457,0.29531866,2.9203217,30.609797,10,0.76923078,0,41,0,13,12,10,0.76923078,41,0,10.648418,10.095632,9.6484184,9.6484184,6.7700558,6.4509044,6.1927052,6.1927052,1,1,0.6726082,12,0,-0.80604374,-0.20395306,-0.053456917,2.5869536,-0.87463456,-0.11678723,-0.027419945,2.7257769,-0.53458709,-0.10729004,0.017028484,2.7994773,1.3467871,2.782589,1.7174326,5.2507391,5.2507391,-4.5042682,0,0,6.2569408,0,14,14,1,0,14,11.076923,13.090909,14,11.076923,13.090909,11.076923,1,1,1,0,4.9910002,-4.8811698,6.3824553,0,1,0,1,0,10,0,0,0,0.22314917,-0.22314917,0.68159413,1,216.90184,0,0,8.458519,0,0,0,108.45092,0,0,0,13.566921,0,0,0.94321734,0.056782637,0.056782637,0.056782637,0.94321734,0,225.36037,13.566921,13.566921,13.566921,225.36037,0,0.5,1,0,0,0,0,1,0,0,0,1,0,238.92729,0,0,0,238.92729,0,6,0,0,0,0,0,4.2880998,25.385227,0,6.4686494,0,0,0,0,0,188.68405,66.652031,6.3524799,0,25.385227,0,6.4686494,0,188.68405,0,66.652031,20.23,0.56466961,4.7004399,3.4139531,7.217494,238.92729,255.93205,0,0,0,0,225.36037,0,13.566921,200.366,444,11,52 O=C(OC(C)(C)C)C=C,Acrylic acid tert-butyl ester (8CI),DSSTox2DMolFile,3.27,1663-39-4,21.925516,1,1,0,0,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.5062582,-2.5959134,-0.13194209,0.13124496,2.5844238,-2.5836771,-0.051888067,0.16031721,2.6146777,-2.3650465,-0.0025772641,0.22634552,2.8145742,15.992484,1,0.125,0,20,2,8,2,3,0.375,18,0,7.4915638,6.1009536,5.2844572,5.7844572,3.9545071,2.8092959,2.1969235,2.615355,0,0,0.74680591,5,0,-0.77431178,-0.22763836,-0.11764127,2.1681457,-0.84449595,-0.1952721,-0.037,2.2104213,-0.52493358,-0.10698923,-0.012145282,2.3854887,2.4658241,3.6139925,3.6139925,1.452197,1.452197,-1.4114195,0,1.8565888,3.620348,0,14,14,1,0,9,3.2396693,5.8775511,7.2997561,2.5501122,4.4933958,2.0683553,2,0,1,0,1.931,-1.47657,3.6424398,0,1,0,1,0,2,0,0,0,0.56207478,-0.56207478,0.52619934,0.53891993,117.6338,15.808495,0,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.81257522,0.097859778,0.097859778,0.18742481,0.9021402,0.089565024,133.44229,16.070677,16.070677,30.779177,148.15079,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,164.22147,0,0,0,164.22147,0,3,0,0,0,0,0.66666669,1.5141,0,7.7454643,34.862103,0,0,0,0,17.643185,0,132.07884,3.6041999,34.862103,0,0,0,0,17.643185,7.7454643,132.07884,26.299999,0.71696228,4,2.2223804,6.0001936,164.22147,155.4286,13.566921,0,0,0,133.44229,17.212255,13.566921,128.17099,94,7,38 O=C(/C=C/CCCC)C,(E)-oct-3-en-2-one,Chemidplus3DMolFile,3.74,1669-44-9,24.217102,1,0,0,1,1,0,0,0,23,0,1,9,7,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,2.7812622,-2.5866363,-0.33513921,0.2642765,2.5224013,-2.4168537,-0.24237645,0.28091416,2.692466,-2.3345413,-0.16791268,0.41927931,2.7786398,16.262897,4,0.5,0,22,2,8,4,4,0.5,20,0,7.112884,6.184269,5.776021,6.112884,4.2700558,3.4414878,3.2373636,3.6927054,0,0,0.68640929,7,0,-0.7953257,-0.28899878,-0.03845549,2.1643434,-0.80826819,-0.17336899,-0.01659989,2.2951789,-0.52883112,-0.14212884,0.086540811,2.4021053,1.6876047,2.7284291,2.7284291,2.9087799,2.9087799,-2.2787743,0,1.6112742,3.8616982,0,14,14,1,0,9,6.125,8,7.2997561,4.8213062,6.1160107,3.9104841,1,0,1,0,2.0999999,-2.3015399,4.0120077,0,1,1,1,0,4,0,0,0,0.31454518,-0.31454518,0.55080897,0.92621231,92.642426,29.408449,0,8.458519,0,0,0,15.808495,0,0,0,0,13.566921,0,0.91514564,0.18372862,0.084854342,0.084854342,0.81627136,0,146.31789,29.375416,13.566921,13.566921,130.5094,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,1,0,0,0,1,2.3218,0,5.6876111,23.862217,0,0,0,0,35.286369,56.605217,66.652031,3.9346001,23.862217,0,0,0,0,91.891586,5.6876111,66.652031,17.07,0.71696228,4,2.6734166,5.9311342,159.88481,163.29469,13.566921,0,0,0,137.85938,8.458519,13.566921,126.199,114,6,32 O=C(CCCCCC)c1ccccc1,1-Heptanone 1-phenyl-,NIST3DMolFile,4.5599999,1671-75-6,35.684273,0,0,1,2,1,0,6,0,32,0,1,14,12,36.835632,1.1511135,0,0,13,0,0,18,0,0,1,0,0,2.0528722,-2.6540289,-0.60139906,0.64858222,2.6037512,-2.5007832,-0.49262851,0.72505766,2.7593956,-2.405916,-0.45669463,0.79767555,2.854563,20.635727,6,0.42857143,6,32,1,14,6,6,0.42857143,25,0,10.225768,8.830534,8.4222851,9.2257681,6.842535,5.425468,5.221344,6.2651849,0,0,0.69429541,10,0,-0.79977018,-0.37374145,0.072081074,2.4040244,-0.77832085,-0.24922365,0.15524256,2.5281558,-0.53151667,-0.20415077,0.18067305,2.6492381,1.6872777,3.277652,3.277652,4.2821445,4.2821445,-3.7328231,0,3.9672298,5.9404707,0,14,14,1,0,12.071428,7.3125,4.8888888,9.3661032,5.5524106,3.651001,3.7146037,1,0,1,0,4.0019999,-3.9598,6.0975771,0,1,6,1,1,6,0,0,0,0.29133886,-0.29133886,0.59393626,1,173.89345,15.808495,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.93592268,0.06407731,0.06407731,0.06407731,0.93592268,0,198.16046,13.566921,13.566921,13.566921,198.16046,0,0.5,1,0,0,0,0,1,0,0,0,1,0,211.72737,0,0,0,211.72737,0,5,1,1,0,0,0.42857143,3.8397,0,5.6876111,0,0,27.047791,0,0,88.215919,94.342026,33.326015,5.9531498,23.862217,0,0,3.185575,0,182.55795,5.6876111,33.326015,17.07,0.59167278,4.8073549,3.0774522,7.2562623,211.72737,247.93768,13.566921,0,0,0,189.70193,8.458519,13.566921,190.286,363,15,60 O=C(CCCCCCC)c1ccccc1,1-Octanone 1-phenyl-,NIST2DMolFile,4.8899999,1674-37-9,38.777859,0,0,1,2,1,0,6,0,35,0,1,15,13,39.783375,1.1366678,0,0,14,0,0,20,0,0,1,0,0,1.9989206,-2.677073,-0.60139906,0.64858216,2.6211736,-2.5177593,-0.49262848,0.72504169,2.7819679,-2.4273126,-0.45669463,0.79767543,2.8730278,22.82214,7,0.46666667,6,35,1,15,7,7,0.46666667,28,0,10.932875,9.5376406,9.1293917,9.9328747,7.342535,5.925468,5.721344,6.7651849,0,0,0.69109595,11,0,-0.80142599,-0.37374046,0.072081059,2.4546828,-0.77832437,-0.24922171,0.15524253,2.5832462,-0.53180361,-0.2041461,0.18067302,2.6950321,1.6872641,3.3450987,3.3450987,4.791708,4.791708,-4.2544403,0,3.9672298,6.394856,0,14,14,1,0,13.066667,8.1868515,5.5844874,10.32718,6.352098,4.267766,4.3732839,1,0,1,0,4.4439998,-4.4750199,6.5597959,0,1,6,1,1,7,0,0,0,0.29133886,-0.29133886,0.59393626,1,189.70193,15.808495,0,8.458519,0,0,0,29.408449,0,0,0,0,13.566921,0,0.94037461,0.059625417,0.059625417,0.059625417,0.94037461,0,213.96895,13.566921,13.566921,13.566921,213.96895,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,227.53587,0,0,0,227.53587,0,6,1,1,0,0,0.40000001,4.2298002,0,5.6876111,0,0,27.047791,0,0,88.215919,113.21043,33.326015,6.4148502,23.862217,0,0,3.185575,0,201.42636,5.6876111,33.326015,17.07,0.56650949,4.9068904,3.2209594,7.4492445,227.53587,266.46515,13.566921,0,0,0,205.51044,8.458519,13.566921,204.31299,456,16,64 O=C(C#CCC)C,hex-3-yn-2-one,Chemidplus3DMolFile,4.3200002,1679-36-3,16.696344,1,1,0,0,1,0,0,0,15,0,1,7,5,19.093584,1.2729056,0,0,6,0,0,8,0,0,1,0,0,2.7761223,-2.3302312,-0.11433116,0.078954086,2.3090258,-2.205879,-0.018056972,0.15103337,2.4432724,-2.1004426,0.047518414,0.22989739,2.5473258,9.7036562,2,0.33333334,0,14,1,6,2,2,0.33333334,12,1,5.6986704,4.615355,4.2071066,4.6986704,3.2700555,2.2647843,2.0606601,2.6927054,0,0,0.6976012,5,0,-0.75196987,-0.2445702,-0.11161946,1.7952707,-0.82200056,-0.17081642,-0.037,1.8617243,-0.51091319,-0.076643258,0.033280991,2.0463541,1.5698588,2.9423966,2.9423966,1.7547897,1.7547897,-1.4382696,0,1.9772204,2.8322325,0,14,14,1,0,7,4.1666665,6,4.8110881,2.651566,3.4938235,1.8224169,1,0,1,0,1.318,-1.6935199,3.0018795,0,1,1,1,0,2,0,0,0,0.39321923,-0.39321923,0.54641896,0.71793056,29.408449,45.216946,0,0,8.458519,0,0,15.808495,15.808495,0,0,0,13.566921,0,0.82828552,0.35226223,0.10577026,0.17171445,0.64773774,0.065944202,106.24239,45.18391,13.566921,22.02544,83.083916,8.458519,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,0.98880798,0,5.6876111,23.862217,34.061146,0,0,0,0,18.868406,66.652031,2.8748,23.862217,0,0,34.061146,0,18.868406,5.6876111,66.652031,17.07,0.80309099,3.5849626,2.2125823,5.195847,128.26782,126.23975,13.566921,0,0,0,106.24239,8.458519,13.566921,96.128998,52,4,24 O=C1C(C)CCO1,alpha-Methyl-gamma-butyrolactone,NIST3DMolFile,1.8099999,1679-47-6,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.3616965,-2.4837382,-0.35158575,0.2191391,2.6567736,-2.4604888,-0.23604009,0.27174923,2.6553168,-2.2774267,-0.11483004,0.29558209,2.8783963,11.619656,0,0,0,15,1,7,1,0,0,14,0,5.276021,4.3080606,3.4915638,3.5689142,3.3045304,2.4711971,1.7742738,1.8189319,1,1,0.83396989,3,0,-0.76664132,-0.38229233,-0.053298399,2.1353865,-0.86369985,-0.28650248,0.0036498532,2.1408865,-0.52761573,-0.168274,0.015100305,2.3397067,2.3832211,3.4939806,3.4939806,0.23142248,0.23142248,-0.62126321,0,0.95500928,2.5905216,0,14,14,1,0,5.1428571,1.8518518,0.95999998,4.4425101,1.5544815,0.78033,0.98654282,2,0,1,0,0.60699999,-0.43301001,2.623477,0,1,5,1,1,0,0,0,0,0.56560862,-0.56560862,0.47989428,0.53279525,45.216946,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.69301599,0.16028501,0.16028501,0.30698398,0.839715,0.14669898,69.483955,16.070677,16.070677,30.779177,84.192459,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,100.26314,0,0,0,100.26314,0,2,1,1,0,0,0,0.56940001,0,7.7454643,34.862103,20.926258,4.4107962,0,0,0,18.868406,33.326015,2.474,34.862103,0,4.4107962,0,0,18.868406,28.671722,33.326015,26.299999,0.86312056,3.8073549,1.5451531,5.2775674,100.26314,110.37928,13.566921,0,0,0,69.483955,17.212255,13.566921,100.117,40,5,32 O(C)c1c(O)cc(N)cc1,5-amino-2-methoxyphenol,Chemidplus3DMolFile,3.45,1687-53-2,21.025137,1,1,0,0,2,0,6,0,19,2,4,10,7,30.529814,1.6068323,0,0,7,0,0,9,0,1,2,0,0,2.403666,-2.2733033,-0.59188777,0.58853936,2.2201557,-2.3281224,-0.51880902,0.66994965,2.4286785,-1.9758669,-0.40620798,0.75705206,2.5295861,11.094863,1,0.1,6,19,0,10,1,1,0.1,13,0,7.5604777,5.6648631,4.2320509,4.8533711,4.736382,2.8626883,1.7380339,2.4663265,0,0,0.82703221,6,0,-0.81212658,-0.42333651,0.033698957,2.0491786,-1.3342861,-0.29366109,0.12847513,2.2418299,-0.48346075,-0.20424899,0.15810923,2.3418553,2.9117885,6.4438453,2.018476,0.56173754,0.56180853,-0.96972013,0,3.6505947,3.8535001,-0.0045209699,9.3428001,14,1.0293418,0.0027013537,8.1000004,3.4082839,1.9911112,5.8646264,2.367486,1.336445,1.388442,3,3,1,0,0.917,-0.79418999,3.8279567,1,1,6,1,1,1,0,0,0,0.61378807,-0.61378807,0.29527575,0.53049308,47.425484,6.6995511,8.458519,44.116947,0,0,0,0,0,17.742489,13.566921,0,0,2.503756,0.98218143,0.2406397,0.017818594,0.017818594,0.75936031,0,138.00992,33.813168,2.503756,2.503756,106.7005,0,0.5,1,0,0,0,0,1,0,0,0,1,0,140.51367,0,0,0,140.51367,0,3,0,1,0,0,0.1,0.98299998,69.282303,0,0,0,0,35.383869,0,52.929554,0,13.243604,3.90712,0,36.385113,0,10.486856,2.7567475,85.826744,0,35.383869,55.48,0.72192812,4.321928,2.2474968,6.3253284,140.51367,157.2877,2.503756,0,0,17.742489,106.7005,0,33.813168,139.15399,116,12,46 Oc1ccc(N=Nc2ccccc2)cc1,C.I. Solvent Yellow 7 (8CI),DSSTox2DMolFile,4.6599998,1689-82-3,30.78993,0,0,1,1,3,0,12,0,25,1,4,15,12,37.857574,1.514303,0,0,12,0,0,10,0,2,1,0,0,1.6166075,-2.1700733,-0.64439136,0.70734721,2.1430333,-1.9509069,-0.53807992,0.80591482,2.3905947,-1.848883,-0.49986199,0.85431087,2.4655821,12.25207,2,0.125,12,26,1,16,0,2,0.125,13,0,10.510225,8.0377932,6.6961522,8.0960121,7.3433366,4.6028714,3.7320509,5.4494896,0,0,0.76665801,10,0,-0.7648868,-0.38348141,0.085074112,2.1147044,-0.76165289,-0.26386139,0.16445385,2.3439648,-0.42937011,-0.21605732,0.19305076,2.4218814,4.8860283,5.3246264,3.4145627,2.3140755,2.3096128,-2.9913406,0,7.4086838,5.9327106,-0.030803464,8.4968386,11.173478,1.1705122,0.020397145,11.484375,5.915,3.8109641,7.492074,3.7271025,2.3333101,1.8615819,3,1,1,0,3.6040001,-2.91573,5.9679322,1,1,13,1,2,2,0,0,0,0.48595357,-0.48595357,0.26954833,0.39088732,142.27646,0,21.857622,0,0,0,0,0,0,18.842079,13.566921,0,0,0,1,0.16489515,0,0,0.83510482,0,196.54308,32.409,0,0,164.13408,0,0.5,1,0,0,0,0,1,0,0,0,1,0,196.54308,0,0,0,196.54308,0,5,1,2,0,0,1,3.8076,25.385227,0,0,0,0,33.326015,0,158.78867,0,10.756924,5.8724799,0,58.711243,0,5.2434282,5.513495,158.78867,0,0,44.950001,0.59002918,5,3.0677631,7.4599185,196.54308,245.4093,18.842079,0,0,0,164.13408,0,32.409,198.22499,420,17,72 Brc1c(O)c(Br)cc(C#N)c1,Benzonitrile 3 5-dibromo-4-hydroxy-,DSSTox2DMolFile,4.1599998,1689-84-5,22.322378,1,1,0,0,2,0,6,0,14,1,3,11,8,26.896597,1.9211855,0,2,7,0,0,3,0,1,1,0,0,2.5233912,-2.1224418,-0.68377453,0.69891149,2.150238,-1.9404185,-0.47790956,0.97976917,2.400064,-1.7996982,-0.36260933,1.0867428,2.4941597,6.5196209,0,0,6,14,0,11,1,1,0.090909094,7,1,8.4307213,8.4770498,3.6547005,4.4307213,5.1470656,4.3158751,1.9047005,2.7079082,0,0,1.3011255,6,0,-0.75109345,-0.46525708,0.13837296,1.9175111,-0.76168448,-0.2344003,0.407426,2.1625292,-0.42685008,-0.15616554,0.52730948,2.2696483,3.157917,3.3691173,1.3019029,3.1762972,3.2709787,-3.5016899,0,4.7444181,4.6805964,-0.7325018,6.5625124,14,1.7873867,0.7861281,9.090909,3.5999999,1.9753087,9.9042845,3.9578662,2.1891508,3.5636213,2,1,1,0,2.924,-3.5546401,4.9265065,0,1,6,1,1,1,0,0,0,0.47337756,-0.47337756,0.30245075,0.40312487,31.616989,6.7129555,28.758026,0,0,0,0,87.249695,0,0,31.30941,0,0,0,1,0.63862634,0,0,0.36137369,0,185.64708,118.5591,0,0,67.087967,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,185.64708,0,0,0,185.64708,0,4,0,1,0,0,0,2.7888839,25.385227,0,0,47.661102,3.185575,6.110209,0,35.286369,0,97.151619,4.8221798,0,56.444584,6.110209,25.03075,0,35.286369,0,91.908188,44.02,0.68403846,4.4594316,2.2942727,6.6197801,185.64708,210.50313,17.742489,0,0,0,134.03816,20.299505,31.30941,276.91501,148,15,52 ClC(C(=O)C)C(=O)C,2 4-Pentanedione 3-chloro-,NIST2DMolFile,4.4439998,1694-29-7,17.251551,1,1,0,0,2,0,0,0,15,0,2,8,4,25.342234,1.6894822,0,0,5,1,0,7,0,0,2,0,0,3.534889,-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,-0.0071742595,1.9180831,-0.47316033,-0.11085968,0.18101703,2.1987252,3.3946934,3.8111567,3.8111567,1.198108,1.1980306,-1.3564314,0,1.3797383,3.0521758,-0.00018829133,10.725088,14,1.0018049,0.00011226322,8,3.1111112,2.8125,7.5357347,2.9024384,2.6017938,2.7340009,2,0,1,0,0.32699999,-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 O=C(OC)CCCCCCCC,Nonanoic acid methyl ester,NIST3DMolFile,4.04,1731-84-6,32.53986,1,0,0,1,1,0,0,0,32,0,1,12,9,38.342155,1.1981924,0,0,10,0,0,20,0,0,2,0,0,2.9080639,-2.6926639,-0.15775083,0.052962035,2.6362171,-2.5341771,-0.025770558,0.123,2.797766,-2.443367,0.064731307,0.1057,2.8850083,24.73814,7,0.63636363,0,31,1,11,8,8,0.72727275,30,0,9.2342043,8.2662439,7.4497476,7.5270977,5.8080606,4.8771567,4.0606604,4.115355,0,0,0.72085333,10,0,-0.8022058,-0.3235274,-0.10703796,2.4183545,-0.84515816,-0.20037144,-0.037,2.5448935,-0.53190041,-0.10976239,-0.054299999,2.6305683,2.3868349,3.9365289,3.9365289,3.5386846,3.5386846,-3.0692632,0,0.95502889,5.0322828,0,14,14,1,0,12,9.090909,9,11.07052,8.3203554,8.1858301,7.675889,2,0,1,0,3.312,-3.29916,5.1726274,0,1,0,1,0,7,0,0,0,0.5628652,-0.5628652,0.48312059,0.53054273,124.25941,15.808495,0,35.658428,0,14.708499,0,45.216946,0,0,0,0,16.070677,0,0.85095227,0.077822022,0.077822022,0.14904772,0.92217797,0.071225695,175.72633,16.070677,16.070677,30.779177,190.43484,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,5,0,0,0,0,0.16666667,2.9100001,0,7.7454643,34.862103,0,0,35.383869,0,0,132.07884,33.326015,5.0008998,34.862103,0,0,0,0,132.07884,7.7454643,68.709885,26.299999,0.61674827,4.4594316,3.1223855,6.7770391,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,172.26799,270,10,44 O=C(OC)CCCCCCCCCC,Undecanoic acid methyl ester,NIST3DMolFile,4.4250002,1731-86-8,38.727032,0,0,1,2,1,0,0,0,38,0,1,14,11,44.362595,1.1674367,0,0,12,0,0,24,0,0,2,0,0,2.9202528,-2.7153978,-0.15775083,0.052962035,2.6529689,-2.5499842,-0.025770558,0.123,2.8198152,-2.4639413,0.064731307,0.1057,2.904433,29.110968,9,0.69230771,0,37,1,13,10,10,0.76923078,36,0,10.648418,9.6804581,8.8639612,8.9413109,6.8080606,5.8771567,5.0606604,5.115355,0,0,0.71001273,12,0,-0.80275601,-0.32125181,-0.10703796,2.5122054,-0.84515852,-0.19860289,-0.037,2.6472199,-0.53353536,-0.10975751,-0.054299999,2.7251916,2.386832,4.0723138,4.0723138,4.5575609,4.5575609,-4.1123209,0,0.95502889,5.9410539,0,14,14,1,0,14,11.076923,11,13.074988,10.287,10.171687,9.6073141,2,0,1,0,4.1960001,-4.3295999,6.0990143,0,1,0,1,0,9,0,0,0,0.5628652,-0.5628652,0.48312059,0.53054273,155.8764,15.808495,0,35.658428,0,14.708499,0,76.833931,0,0,0,0,16.070677,0,0.87074226,0.067489117,0.067489117,0.12925774,0.93251091,0.061768621,207.34332,16.070677,16.070677,30.779177,222.05183,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,238.12251,0,0,0,238.12251,0,6,0,0,0,0,0.14285715,3.6902001,0,7.7454643,34.862103,0,0,35.383869,0,0,169.81564,33.326015,5.9243002,34.862103,0,0,0,0,169.81564,7.7454643,68.709885,26.299999,0.56466961,4.7004399,3.381362,7.222599,238.12251,248.06598,13.566921,0,0,0,207.34332,17.212255,13.566921,200.32199,435,12,52 O=C(OC)CCCCCCC(=O)OC,Octanedioic acid dimethyl ester,NIST3DMolFile,3.296,1732-09-8,32.810272,1,0,0,1,2,0,0,0,32,0,2,14,8,43.722069,1.3663146,0,0,10,0,0,18,0,0,4,0,0,3.0675366,-2.649895,-0.248115,0.052962035,2.6263027,-2.5269191,-0.10015584,0.123,2.7601354,-2.4108276,0.04424696,0.1057,2.8649485,25.425726,7,0.53846157,0,31,2,13,7,9,0.69230771,29,0,10.811555,8.8756342,7.2426405,7.3973413,6.7019072,4.8400998,3.2071068,3.3164966,0,0,0.80482459,11,0,-0.79284185,-0.41988787,-0.10703796,2.3843002,-0.84583032,-0.28300917,-0.037,2.4687767,-0.5309456,-0.13776073,-0.054299999,2.5932684,4.7729006,7.2169466,7.2169466,1.6691579,1.6691579,-1.7444577,0,1.9100591,5.3508787,0,14,14,1,0,14,9.5510206,9.3727808,12.191621,8.2219591,7.9975386,7.1599293,4,0,1,0,1.772,-1.6047,5.448359,0,1,0,1,0,7,0,0,0,1.1257304,-1.1257304,0.2415603,0.26527137,63.233978,31.616989,0,71.316856,0,29.416998,0,0,0,0,0,0,32.141354,0,0.72968256,0.14114036,0.14114036,0.27031741,0.85885966,0.12917706,166.16783,32.141354,32.141354,61.558353,195.58482,29.416998,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,227.72618,0,0,0,227.72618,0,6,0,0,0,0,0.2857143,1.673,0,15.490929,69.724205,0,0,70.767738,0,0,113.21043,0,5.1733999,69.724205,0,0,0,0,113.21043,15.490929,70.767738,52.599998,0.56466961,4.7004399,3.2777503,7.2342067,227.72618,228.75294,27.133842,0,0,0,166.16783,34.424511,27.133842,202.25,415,13,54 Oc1c(CC=C)cccc1,Phenol 2-(2-propenyl)-,DSSTox2DMolFile,3.3299999,1745-81-9,23.309931,1,1,0,0,1,0,6,0,20,1,2,10,9,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.2968578,-2.3342016,-0.64982438,0.69154119,2.295495,-2.2168734,-0.54178518,0.79448396,2.4421301,-2.040453,-0.50133419,0.84636533,2.5955091,10.93207,2,0.2,6,20,1,10,2,2,0.2,13,0,7.3973413,5.7481785,5.3009648,6.3973413,4.842535,3.2210071,2.9974003,4.2651849,0,0,0.71391344,6,0,-0.76422012,-0.38734242,0.095286474,2.1107373,-0.76212955,-0.26195246,0.16870722,2.2777445,-0.46835849,-0.2074464,0.21396598,2.4024925,0.87024409,3.6949406,1.8935934,2.1186676,2.1183677,-1.95345,0,3.9451318,4.1199608,-0.0029260272,9.5324488,14,1.0201937,0.0017469513,8.1000004,4,2.2857144,5.6771994,2.6777439,1.4730201,1.5202086,1,1,1,0,2.5179999,-2.1810901,4.2366505,0,1,6,1,1,2,0,0,0,0.21826965,-0.21826965,0.58277196,0.87175053,33.825527,15.808495,8.458519,0,0,0,0,76.833931,0,0,13.566921,0,0,0,1,0.60878706,0,0,0.39121297,0,148.49339,90.400856,0,0,58.092545,0,0.5,1,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,1,2.1206701,25.385227,0,0,0,3.185575,18.868406,0,88.215919,0,37.344223,4.2007799,0,25.385227,0,8.4290028,0,107.08433,0,32.100792,20.23,0.72192812,4.321928,2.3375406,6.3134742,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,134.17799,121,11,44 Brc1cc(C=O)c(O)cc1,Benzaldehyde 5-bromo-2-hydroxy-,DSSTox2DMolFile,4.1069999,1761-61-1,20.307964,1,1,0,0,2,0,6,0,15,1,3,10,7,25.342234,1.6894822,0,1,7,0,0,5,0,0,2,0,0,2.4306309,-2.1600199,-0.6548816,0.67463928,2.1746197,-2.0351844,-0.41806027,0.88730741,2.3607841,-1.8404976,-0.34370893,1.0009722,2.5024402,7.714035,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,6.6288238,3.809401,4.5604777,4.736382,3.4679985,2.0267091,2.8745749,0,0,1.114836,5,0,-0.75896281,-0.41348711,0.094455525,1.9598211,-0.77436942,-0.24226303,0.26166946,2.1455302,-0.4275361,-0.17475456,0.40407687,2.282726,2.7059937,4.4613476,2.3938043,2.2709217,2.1983964,-2.3163717,0,4.2831559,4.0366659,-0.36149454,7.2470627,14,1.9239454,0.26746243,8.1000004,3.4082839,1.9911112,7.3404922,3.0515344,1.7650998,2.2399764,2,1,1,0,2.358,-2.1194301,4.1894178,0,1,6,1,1,1,0,0,0,0.52191651,-0.52191651,0.45261827,0.54237247,49.677692,2.2085397,8.458519,0,22.058474,0,0,43.624847,0,0,13.566921,0,13.566921,0,0.76740044,0.46198618,0.088578947,0.23259957,0.53801382,0.14402062,117.53652,70.75869,13.566921,35.625397,82.403229,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.16191,0,0,0,153.16191,0,3,1,1,0,0,0.80000001,1.9672,25.385227,0,20.14522,0,27.047791,3.0551045,0,52.929554,0,51.197521,4.1194301,23.862217,25.385227,3.0551045,8.4290028,0,52.929554,0,66.099312,37.299999,0.72192812,4.321928,2.1862772,6.3334241,153.16191,175.79178,13.566921,0,0,0,103.9696,22.058474,27.133842,201.019,115,12,46 Oc1c(-c2c(O)cccc2)cccc1,(1 1'-Biphenyl)-2 2'-diol,NIST3DMolFile,3.8800001,1806-29-7,29.39193,1,1,0,0,2,0,12,0,24,2,4,14,12,31.800268,1.3250113,0,0,12,0,0,10,0,0,2,0,0,1.9888167,-2.2508771,-0.68396574,0.72778672,2.2203765,-2.031039,-0.57595348,0.8097797,2.472441,-1.9141111,-0.51513547,0.90045595,2.5612788,10.93207,1,0.06666667,12,25,0,15,0,1,0.06666667,13,0,9.9662552,7.5132294,6.6188021,7.9662552,6.7876935,4.3519139,3.9047005,5.6329932,0,0,0.77082187,7,0,-0.76409853,-0.42444846,0.11261686,2.2416532,-0.76277179,-0.27319443,0.15891367,2.461632,-0.43027011,-0.2173598,0.22852513,2.5566208,1.6744447,6.0273051,2.2595732,2.6113112,2.603976,-2.7319515,0,6.7086101,5.5247769,-0.034831807,8.4441509,14,1.16346,0.021098746,10.515555,4.6799998,2.3431952,7.2358561,3.1172171,1.5220408,1.6111238,2,2,1,0,3.2460001,-3.0873599,5.5248895,0,1,12,1,2,1,0,0,0,0.37990877,-0.37990877,0.34452656,0.5,130.88504,0,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.15510732,0,0,0.84489268,0,174.93591,27.133842,0,0,147.80208,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,174.93591,0,0,0,174.93591,0,4,0,2,0,0,0,2.7648001,50.770454,0,0,0,0,0,0,147.51663,0,10.486856,5.5207601,0,50.770454,0,10.486856,6.37115,141.14548,0,0,40.459999,0.61744827,4.9068904,2.5616851,7.3295994,174.93591,228.49635,0,0,0,0,147.80208,0,27.133842,186.20999,287,20,70 Brc1c(N)c([N+](=O)[O-])cc([N+](=O)[O-])c1,Benzenamine 2-bromo-4 6-dinitro-,DSSTox2DMolFile,4.2399998,1817-73-8,22.785172,1,1,0,0,0,0,6,0,18,1,1,14,9,38.793987,2.1552215,0,1,6,0,0,4,0,3,4,0,0,2.6951237,-2.1552796,-0.46475902,0.54386717,2.3128767,-2.321934,-0.18756872,0.80852181,2.4293909,-1.9066521,-0.13859536,0.89883983,2.5463865,7.5148282,2,0.14285715,6,18,2,14,1,2,0.14285715,10,0,10.878315,8.2234325,3.1547005,3.7236147,6.430428,4.1028666,1.6547005,2.2996597,0,0,1.2483494,6,0,-0.78843492,-0.43062383,0.044640075,2.1472511,-1.3342376,-0.16135277,0.31619918,2.2739151,-0.49503067,-0.11020734,0.39280608,2.3936515,6.7727542,6.0955224,2.0337653,2.0638385,2.0638385,-3.0045671,0,5.8129253,4.9738398,0,14,14,1,0,12.071428,4.6799998,2.75,9.9028625,3.7757146,2.1903944,2.6707418,7,2,1,0,1.972,-3.7766099,4.7524495,1,1,6,1,1,2,0,0,0,1.1740873,-1.1740873,0.2618072,0.21999669,0,26.11677,6.6995511,15.808495,0,6.6995511,6.6995511,43.624847,17.742489,0,0,0,67.862099,0,0.57511228,0.67569762,0.35482827,0.42488772,0.32430238,0.070059441,109.99216,129.22943,67.862099,81.2612,62.023918,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,191.25336,0,0,0,191.25336,0,4,1,1,0,0,0,1.8477,32.897186,14.171232,0,101.87002,0,3.0551045,0,35.286369,0,54.224335,5.1863198,14.171232,0,104.92512,0,8.2702427,68.183556,0,45.954094,117.66,0.59167278,4.8073549,2.4958985,7.3422608,191.25336,206.66249,0,0,0,17.742489,105.64877,67.862099,17.742489,262.01898,286,21,68 Nc1c(CCC)cccc1,Benzenamine 2-propyl- (9CI),NIST2DMolFile,3.0799999,1821-39-2,25.608309,1,1,0,0,0,0,6,0,23,1,1,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.2921734,-2.5261028,-0.45647654,0.52216691,2.4688694,-2.4319446,-0.33822337,0.64004892,2.5992284,-2.2695973,-0.31107068,0.67054343,2.7353897,13.551691,2,0.2,6,23,0,10,3,2,0.2,17,0,7.3973413,6.3009648,5.7236147,6.3973413,4.842535,3.6766856,3.3880105,4.2651849,0,0,0.69142407,6,0,-0.81208766,-0.32997268,0.028882802,2.236047,-1.3344676,-0.20401733,0.1305494,2.3790603,-0.52439362,-0.16304022,0.143231,2.518193,0.99657691,3.5803044,0.9710784,2.4627438,2.4627438,-2.1315703,0,3.3093629,4.3562598,0,14,14,1,0,8.1000004,4,2.2857144,5.8646264,2.7785077,1.5341843,1.629491,1,2,1,0,2.447,-2.29667,4.407599,1,1,6,1,1,2,0,0,0,0.11334269,-0.11334269,0.58273536,0.88869053,92.642426,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.34171373,0,0,0.65828627,0,150.91,51.56802,0,0,99.34198,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,3,0,1,0,0,1,2.2212701,32.897186,0,0,0,3.185575,18.868406,0,70.572739,18.868406,36.082764,4.4849401,0,0,0,3.185575,2.7567475,141.20674,0,33.326015,26.02,0.72192812,4.321928,2.3375406,6.3134742,150.91,176.60074,0,0,0,17.742489,133.16751,0,17.742489,135.20999,121,11,44 S(C=C)c1ccccc1,Phenyl vinyl sulphide,NIST2DMolFile,3.4200001,1822-73-7,22.314344,1,1,0,0,0,0,6,0,17,0,0,9,9,21.486868,1.2639334,0,0,8,0,0,8,0,0,0,0,1,2.1270173,-2.1825173,-0.61586595,0.66934896,2.1200125,-1.9629344,-0.50468779,0.78122491,2.373558,-1.8337123,-0.46951801,0.82886082,2.502367,11.025656,2,0.22222222,6,17,1,9,2,2,0.22222222,10,0,6.5270977,5.8959532,4.6712084,5.8199911,4.4318519,3.638411,2.3189318,3.5236034,0,0,0.75118399,6,0,-0.74924469,-0.37905258,0.073712751,1.9332497,-0.54901689,-0.25065801,0.17237484,2.1579032,-0.40846336,-0.20529188,0.21229318,2.2798271,0.35076502,1.2081904,1.2081904,1.3468031,3.035332,-2.8164353,0,4.2492752,4.1775393,0.99916065,14,3.9243162,1.0068072,4.2225533,7.1111112,3.9200001,2.3801653,5.8125005,3.1131773,1.8379713,2.0105939,0,0,1,0,2.74,-2.66926,4.3342361,0,1,6,1,1,2,0,0,0,0.086432338,-0.086432338,0.41009763,1,130.42007,0,0,0,0,0,0,0,19.760618,0,0,0,0,0,1,0.13157895,0,0,0.86842108,0,150.18069,19.760618,0,0,130.42007,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.18069,0,0,0,150.18069,0,3,1,1,0,0,1,2.9222,0,0,0,0,0,1.5507339,0,104.22427,0,64.320335,4.2497001,0,0,1.5507339,0,0,104.22427,0,64.320335,0,0.7642045,4.1699252,2.3334491,5.9761019,150.18069,170.60268,0,0,0,0,150.18069,0,0,136.218,94,8,38 N#CC(C)c1ccccc1,Benzeneacetonitrile alpha-methyl-,NIST2DMolFile,3.01,1823-91-2,22.941137,1,1,0,0,1,0,6,0,19,0,1,10,8,23.651972,1.2448406,0,0,9,0,0,9,0,1,0,0,0,2.2823155,-2.3925309,-0.54525119,0.58511013,2.4096081,-2.2747228,-0.43764734,0.68211406,2.5251789,-2.1482937,-0.39214087,0.73892784,2.661449,10.498863,1,0.1,6,19,0,10,2,2,0.2,12,1,7.3973413,5.9113154,5.4641018,6.3973413,4.842535,3.288991,3.0653841,4.1354284,1,1,0.69142407,6,0,-0.75422901,-0.38972762,0.064884014,2.1256993,-0.62600523,-0.26386139,0.15242696,2.2657602,-0.50233954,-0.18093413,0.19305076,2.4036772,1.8552874,2.9792883,2.9792883,2.1137574,2.1137574,-2.228987,0,4.1632514,4.1312513,0,14,14,1,0,8.1000004,4,2.2857144,5.2359242,2.4417336,1.3303797,1.2784731,1,0,1,0,2.0239999,-1.99905,4.2727304,0,1,6,1,1,2,0,0,0,0.21109301,-0.21109301,0.53802484,0.92640013,29.408449,20.299505,2.2085397,0,0,0,0,81.251015,0,0,17.742489,0,0,0,1,0.65597707,0,0,0.3440229,0,150.91,98.9935,0,0,51.916496,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,3,0,1,0,0,1,2.313684,0,0,0,47.661102,3.185575,0,4.4107962,88.215919,0,33.326015,4.0469999,0,31.059357,0,24.198118,0,88.215919,0,33.326015,23.790001,0.72192812,4.321928,2.3375406,6.3134742,150.91,176.60074,17.742489,0,0,0,112.868,20.299505,17.742489,131.17799,121,11,44 Fc1c(F)c(C#N)c(F)c(F)c1C#N,Terephthalonitrile tetrafluoro- (8CI),NIST2DMolFile,5.5500002,1835-49-0,18.507999,1,1,0,0,2,0,6,0,14,0,2,14,10,19.302969,1.3787835,0,0,8,0,4,0,0,2,0,0,0,2.8541005,-2.0112112,-0.74808949,0.59687847,2.2363429,-2.0367014,-0.45968193,0.92151207,2.2125328,-1.8102975,-0.46920905,0.85835713,2.4316001,6.132,0,0,6,14,0,14,1,2,0.14285715,6,2,10.878315,6.4062853,4,4.878315,6.5401111,3.2031426,2,2.8164966,0,0,1.0405351,7,0,-0.59920073,-0.49756214,0.057858657,1.9944781,-0.65123039,-0.33325452,0.40414685,2.0121226,-0.39864388,-0.21205616,0.32105333,2.2029796,4.3121567,0,0,3.9252949,3.9252949,-4.0609908,0,6.1627984,4.0982757,0,14,14,1,0,12.071428,4.6799998,2.0204082,7.4567986,2.7698119,1.1568053,1.4752806,2,0,1,0,1.826,-3.26666,3.8850021,0,1,6,1,1,2,0,0,0,1.1853049,-1.1853049,0.15179476,0.16956319,0,0,45.01609,36.083382,0,0,0,0,0,0,35.484978,47.634544,0,0,0.7099328,0.50615048,0.2900672,0.2900672,0.49384952,0,116.58445,83.119522,47.634544,47.634544,81.099472,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.21899,0,0,0,164.21899,0,4,0,1,0,0,0.2857143,1.9863679,0,0,36.484074,95.322205,6.37115,0,0,0,0,59.840454,3.5704,0,121.95917,36.484074,39.574642,0,0,0,0,47.580002,0.59167278,4.8073549,2.4110274,7.3563838,164.21899,192.29912,35.484978,0,0,0,88.135002,40.59901,35.484978,200.09399,273,25,68 O=CC#CCCCCC,oct-2-ynal,Chemidplus3DMolFile,4.7199998,1846-68-0,22.883516,1,0,0,1,1,0,0,0,21,0,1,9,7,25.219116,1.2009103,0,0,8,0,0,12,0,0,1,0,0,2.6232648,-2.6143928,-0.22633563,0.1390682,2.5578516,-2.4492002,-0.1503533,0.21129511,2.7223141,-2.3684995,-0.00331905,0.27735507,2.8055685,14.076484,5,0.625,0,20,1,8,5,5,0.625,18,1,6.9497476,5.8140259,5.4057775,5.9497476,4.4142137,3.3350375,3.0993352,3.7071068,0,0,0.68640929,8,0,-0.79573965,-0.2873944,-0.07547725,2.1393661,-0.81950814,-0.22687359,-0.0036118899,2.2739751,-0.53058791,-0.10137059,0.046012592,2.365418,1.5144944,2.7265642,2.7265642,3.1422193,3.1422193,-2.603817,0,1.9772898,3.7410131,0,14,14,1,0,9,8,8,6.8025746,5.8061628,5.5796328,4.3885393,1,0,1,0,2.7179999,-2.9330201,3.9642255,0,1,1,1,0,5,0,0,0,0.37536204,-0.37536204,0.75617987,0.72805417,76.833931,15.808495,0,0,0,22.058474,0,15.808495,15.808495,0,0,0,13.566921,0,0.77718085,0.28260288,0.084854342,0.22281913,0.71739709,0.13796479,124.25941,45.18391,13.566921,35.625397,114.7009,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,1,0,0,0,0,1.769008,0,0,44.007435,34.061146,0,0,0,0,75.473625,33.326015,3.7981999,23.862217,0,0,34.061146,0,75.473625,0,53.471233,17.07,0.71696228,4,2.7942088,5.9168892,159.88481,163.29469,13.566921,0,0,0,124.25941,22.058474,13.566921,124.183,120,6,30 O=C(O)C#CCCCCCC,2-Nonynoic acid,NIST3DMolFile,3.714,1846-70-4,26.779102,1,0,0,1,2,0,0,0,25,2,4,11,8,32.264111,1.2905644,0,0,9,0,0,14,0,0,2,0,0,2.8163545,-2.649466,-0.3604643,0.18753456,2.5888045,-2.4812875,-0.29101211,0.2159858,2.7562065,-2.4012375,-0.067911245,0.45844156,2.8385832,16.262897,6,0.60000002,0,24,1,10,6,6,0.60000002,22,1,8.5270977,6.890996,6.0355339,6.5270977,5.2700558,3.9883912,3.5606601,4.115355,0,0,0.7416358,9,0,-0.79926705,-0.42167848,-0.049108166,2.2412443,-0.87962323,-0.29876408,-0.037,2.3766882,-0.53147393,-0.12110025,0.18533318,2.4637132,2.0993605,4.8548374,1.6567442,2.9890788,3.2376056,-2.9504805,0,2.2299786,4.4094243,-0.99991578,2.9254508,14,1.0008748,5.5932655,11,8.1000004,10,8.7977037,6.3178759,7.6261311,5.0529819,2,1,1,0,2.9100001,-3.41153,4.5555935,0,1,1,1,0,6,0,0,0,0.46369675,-0.46369675,0.7911194,0.53272456,108.45092,15.808495,0,0,0,0,14.708499,0,15.808495,13.566921,0,13.566921,0,0,0.8445639,0.23606332,0.074580297,0.1554361,0.7639367,0.080855802,153.63483,42.942337,13.566921,28.275419,138.96791,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,181.91025,0,0,0,181.91025,0,5,0,0,0,0,0,2.0448079,0,7.7454643,23.862217,59.446373,0,0,0,0,94.342026,33.326015,4.4170799,23.862217,0,25.385227,34.061146,0,94.342026,7.7454643,33.326015,37.299999,0.64681429,4.321928,3.0183716,6.5160789,181.91025,188.90269,0,0,0,0,140.06792,14.708499,27.133842,154.209,212,8,40 O=C(O)/C=C/CCCCC,Oct-2-enoic acid (E),NIST3DMolFile,3.2090001,1871-67-6,25.019102,1,0,0,1,2,0,0,0,24,2,4,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,2.7966971,-2.6302121,-0.52528548,0.49888223,2.5639756,-2.4582074,-0.45488536,0.50406086,2.7356749,-2.3781052,-0.34650066,0.62756217,2.8188248,16.262897,5,0.55555558,0,23,2,9,5,5,0.55555558,21,0,7.8199911,6.3385897,5.4831276,5.8199911,4.7700558,3.6650944,3.2373636,3.615355,0,0,0.75178772,8,0,-0.79877722,-0.38752177,0.074041948,2.221019,-0.87131119,-0.26558182,0.080737427,2.3584015,-0.5307343,-0.20673046,0.18139689,2.449111,2.3000169,4.7332783,1.9360328,2.5894718,2.7484956,-2.3189046,0,1.8559669,4.0746503,-0.99324185,4.8327713,14,1.0413373,2.9790409,10,7.1111112,9.1428576,8.3017921,5.7677083,7.2750444,4.7882318,2,1,1,0,2.3659999,-2.4738901,4.1739154,0,1,1,1,0,5,0,0,0,0.42151546,-0.42151546,0.76887071,0.60880327,92.642426,15.808495,0,0,0,0,14.708499,15.808495,0,13.566921,0,0,13.566921,0,0.82977051,0.25853029,0.081678368,0.17022951,0.74146968,0.088551134,137.82634,42.942337,13.566921,28.275419,123.15942,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,166.10176,0,0,0,166.10176,0,4,0,0,0,0,0.60000002,2.2075,0,7.7454643,23.862217,25.385227,0,0,0,35.286369,75.473625,33.326015,4.0917802,23.862217,0,25.385227,0,0,110.75999,7.7454643,33.326015,37.299999,0.68007702,4.1699252,2.8566434,6.2384267,166.10176,170.37521,0,0,0,0,124.25941,14.708499,27.133842,142.198,158,7,36 Clc1ccc(CCO)cc1,p-Chlorophenethylic alcohol,NIST2DMolFile,3.3199999,1875-88-3,23.063137,1,1,0,0,1,0,6,0,19,1,2,10,9,28.181297,1.4832262,0,0,8,1,0,9,0,0,1,0,0,2.1695135,-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 Oc1c(C(C)(C)C)cc(C)cc1C,Phenol 2-(1 1-dimethylethyl)-4 6-dimethyl-,NIST3DMolFile,4.1599998,1879-09-0,33.924274,0,0,1,1,1,0,6,0,31,1,2,13,12,35.501884,1.1452221,0,0,12,0,0,18,0,0,1,0,0,2.7518442,-2.6315172,0.016053081,0.027833169,2.5854533,-2.5350204,0.123,0.12787497,2.6941884,-2.3714657,0.1057,0.19851832,2.8525121,19.677727,0,0,6,31,0,13,2,1,0.07692308,25,0,10.223615,9.1019144,8.6547003,9.2236147,5.8203859,4.6283073,4.4047008,5.2430353,0,0,0.69801164,5,0,-0.78901958,-0.19021499,-0.13216683,2.5191736,-0.76287413,-0.090868026,-0.037,2.6633344,-0.52188766,-0.054299999,-0.017546834,2.7837994,0.87660325,3.797787,2.0041449,3.8371077,3.8365252,-3.0579708,0,3.2519708,5.5598769,-0.0027270676,9.563118,14,1.0190037,0.0016280024,11.076923,3.6300001,2.4793389,9.1026993,2.9297776,1.9706492,2.0514529,1,1,1,0,3.763,-3.3634501,5.552999,0,1,6,1,1,1,0,0,0,0.22598821,-0.22598821,0.54357994,0.84349734,151.45932,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.22860634,0,0,0.77139366,0,207.3103,47.392448,0,0,159.91785,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,207.3103,0,0,0,207.3103,0,3,0,1,0,0,0.30769232,3.30654,25.385227,0,0,0,9.5567245,0,0,35.286369,0,171.8735,5.6280799,0,25.385227,0,14.800153,0,35.286369,0,166.63008,20.23,0.6193822,4.7004399,2.2793229,7.1357512,207.3103,229.4102,0,0,0,0,193.74338,0,13.566921,178.27499,224,19,66 OCC(c1ccccc1)c1ccccc1,2 2-diphenylethanol,Chemidplus3DMolFile,3.6500001,1883-32-5,34.777103,1,1,0,0,1,0,12,0,29,1,2,15,14,34.275513,1.1819142,0,0,14,0,0,14,0,0,1,0,0,1.9009939,-2.4830844,-0.64928657,0.69739532,2.4695437,-2.4583101,-0.53807992,0.76588798,2.540236,-2.2156436,-0.49986199,0.85431087,2.7405348,15.304898,3,0.1875,12,30,0,16,3,3,0.1875,18,0,10.510225,8.5051737,8.0579596,9.5102253,7.4150147,5.1231937,4.8069658,6.7079082,0,0,0.71247125,8,0,-0.79491639,-0.38986814,0.079324484,2.410182,-0.87469834,-0.26386139,0.15580922,2.5367365,-0.50846893,-0.21605732,0.19305076,2.6977785,1.3096584,4.4482493,3.2739282,3.2991514,3.2991514,-3.2166877,0,6.1299071,6.1757488,0,14,14,1,0,11.484375,5.915,2.9822485,8.1245642,4.070169,2.0057402,2.2045565,1,1,1,0,3.1170001,-2.8598299,6.3272758,0,1,12,1,2,3,0,0,0,0.26820466,-0.26820466,0.71104687,0.81912601,0,2.2085397,0,22.058474,0,0,0,162.50203,0,0,0,13.566921,0,0,0.93227917,0.8788684,0.067720845,0.067720845,0.12113159,0,186.76904,176.06894,13.566921,13.566921,24.267014,0,0.5,1,0,0,0,0,1,0,0,0,1,0,200.33595,0,0,0,200.33595,0,4,0,2,0,0,1,2.8108001,25.385227,0,0,20.926258,6.37115,0,4.4107962,176.43184,0,0,6.1812801,0,25.385227,0,10.781946,0,176.43184,20.926258,0,20.23,0.59002918,5,2.7413402,7.5227513,200.33595,258.47076,0,0,0,0,186.76904,0,13.566921,198.265,364,20,72 N#Cc1c(N)cccc1,2-aminobenzonitrile,NIST2DMolFile,2.5,1885-29-6,18.520758,1,1,0,0,1,0,6,0,15,1,2,9,6,21.442099,1.4294733,0,0,7,0,0,6,0,2,0,0,0,2.3659635,-2.2044053,-0.59869069,0.65200567,2.1496158,-2.3279576,-0.50063503,0.74360144,2.2999399,-1.8614612,-0.44118118,0.81183183,2.4883735,6.5592418,0,0,6,15,0,9,0,1,0.11111111,8,1,6.6902347,4.8339648,3.809401,4.6902347,4.342535,2.5896323,2.0773504,3.0580783,0,0,0.75027812,5,0,-0.80677009,-0.39560655,0.098402716,1.9420148,-1.3343271,-0.26994035,0.18766478,2.0848684,-0.40556017,-0.19669896,0.23764114,2.2534413,2.7161107,4.3766813,1.1939267,1.2313038,1.2313038,-1.6755631,0,4.5892262,3.6116068,0,14,14,1,0,7.1111112,3.2396693,1.704142,4.0340528,1.6845752,0.81191593,0.75507396,2,2,1,0,0.89200002,-1.45669,3.6160307,1,1,6,1,1,1,0,0,0,0.29049519,-0.29049519,0.3493149,0.65680003,63.233978,8.9080906,20.299505,0,0,0,0,0,17.742489,0,17.742489,0,0,0,1,0.27738556,0,0,0.72261447,0,127.92655,35.484978,0,0,92.441574,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.92655,0,0,0,127.92655,0,3,0,1,0,0,0,1.140484,32.897186,0,0,47.661102,3.185575,0,0,70.572739,0,2.7567475,3.5569401,0,31.059357,0,19.787321,2.7567475,103.46992,0,0,49.810001,0.7642045,4.1699252,2.0751474,6.0174446,127.92655,149.39926,17.742489,0,0,17.742489,72.142067,20.299505,35.484978,118.139,86,10,40 Clc1c([N+](=O)[O-])cc(C#N)cc1[N+](=O)[O-],Benzonitrile 4-chloro-3 5-dinitro-,NIST2DMolFile,5.6599998,1930-72-9,22.341585,1,1,0,0,1,0,6,0,17,0,1,15,9,35.080498,2.0635586,0,0,7,1,0,2,0,3,4,0,0,2.7657442,-2.0619116,-0.6008482,0.56640786,2.3090692,-2.0256686,-0.4379859,0.70490223,2.4028642,-1.8678752,-0.27436811,0.8562783,2.5011194,5.7784138,2,0.13333334,6,17,2,15,1,3,0.2,8,1,11.585422,7.7632279,3.6547005,4.4307213,6.9684329,3.8727643,1.9047005,2.7079082,0,0,1.0631069,6,0,-0.67674106,-0.46098796,0.12268416,2.1257882,-0.81282771,-0.24004525,0.29623711,2.2267141,-0.49550107,-0.1417681,0.43863562,2.3441985,7.5281601,2.2736268,2.2736268,3.2973895,3.2973895,-4.0118837,0,6.956799,5.0467858,0,14,14,1,0,13.066667,5.3650794,2.9822485,9.4098959,3.76372,2.0474167,2.3610811,7,0,1,0,2.098,-4.05056,4.7935009,1,1,6,1,1,3,0,0,0,1.293409,-1.293409,0.23582117,0.19968395,0,41.881596,20.299505,4.5197463,0,0,13.399102,0,29.581947,0,17.742489,0,67.862099,0,0.58388722,0.58983362,0.34750021,0.41611275,0.41016638,0.068612546,114.02528,115.18653,67.862099,81.2612,80.099953,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,195.28648,0,0,0,195.28648,0,4,1,1,0,0,0,2.028084,0,14.171232,0,149.53111,3.185575,0,3.5006065,35.286369,0,44.66214,4.9475799,14.171232,31.059357,101.87002,23.287928,5.513495,35.286369,0,39.148643,115.43,0.56650949,4.9068904,2.5270841,7.5521235,195.28648,212.15834,17.742489,0,0,0,89.382393,88.161606,17.742489,227.56299,344,23,72 O=C(OCC#C)CC,2-Propyn-1-ol propanoate,NIST3DMolFile,2.345,1932-92-9,17.498344,1,1,0,0,1,0,0,0,16,0,1,8,5,22.490225,1.4056391,0,0,6,0,0,8,0,0,2,0,0,2.9084547,-2.3715463,-0.24177307,0.070334233,2.4144506,-2.3734577,-0.10182334,0.123,2.4633851,-2.1539156,0.046665423,0.2654925,2.6341648,11.619656,2,0.2857143,0,15,1,7,2,4,0.5714286,13,1,6.4057775,4.8080606,3.9915638,4.6986704,3.8080604,2.3998122,1.7028887,2.3224618,0,0,0.76013976,6,0,-0.73385543,-0.39650586,-0.089665763,1.8886548,-0.84748119,-0.28255531,-0.037,1.8967289,-0.50923824,-0.13388515,0.040217929,2.1065242,2.3237906,4.3455119,4.3455119,0.85866201,0.85866201,-0.92544931,0,2.0528858,3.0224891,0,14,14,1,0,8,5.1428571,5,5.8061628,3.534677,3.2739992,2.5653639,2,0,1,0,0.96600002,-1.12649,3.1717675,0,1,0,1,0,3,0,0,0,0.60737002,-0.60737002,0.44913197,0.4721975,29.408449,15.808495,0,0,22.058474,14.708499,0,45.216946,0,0,0,0,16.070677,0,0.63120621,0.42777246,0.11216936,0.36879376,0.57222754,0.2566244,90.433891,61.287621,16.070677,52.83765,81.983917,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.5,0.57280803,0,7.7454643,34.862103,37.956833,31.488184,0,0,0,18.868406,33.326015,3.0083001,34.862103,0,0,17.030573,0,18.868406,60.159904,33.326015,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,112.128,76,6,28 ClCCCCCCO,1-Hexanol 6-chloro-,NIST2DMolFile,2.727,2009-83-8,22.210308,1,0,0,1,1,0,0,0,21,1,2,8,7,28.623175,1.3630083,0,0,6,1,0,13,0,0,1,0,0,2.5300605,-2.6452148,-0.27723843,0.28568321,2.5997784,-2.5465066,-0.13593936,0.5133639,2.724685,-2.4011886,-0.1221116,0.55978352,2.8454523,14.631691,5,0.71428573,0,20,0,7,7,5,0.71428573,20,0,6.2426405,5.8237476,4.2426405,4.2426405,3.9142137,3.6180115,2.5,2.5,0,0,0.85098827,7,0,-0.80252814,-0.28706929,-0.020304872,2.2062724,-0.87372923,-0.12645756,0.074510425,2.3169448,-0.53005296,-0.12162346,0.22735916,2.4234433,1.6959285,3.0099225,1.9120584,1.5728232,1.5728232,-1.234235,0,0,3.4808669,0,14,14,1,0,8,7,7.1999998,9.5931435,8.6319275,9.0957012,10.350914,1,1,1,0,1.918,-0.96035999,3.707793,1,1,0,1,0,5,0,0,0,0.33413923,-0.33413923,0.54499269,0.65968311,63.233978,18.119701,0,22.058474,0,0,0,0,0,29.581947,0,13.566921,0,0,0.9074316,0.29440889,0.092568412,0.092568412,0.70559108,0,132.99409,43.148869,13.566921,13.566921,103.41216,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,146.56102,0,0,0,146.56102,0,4,1,0,0,0,1,1.7779,25.385227,0,0,40.109695,0,0,0,0,75.473625,39.148643,3.6273799,0,25.385227,0,0,0,75.473625,40.109695,39.148643,20.23,0.75787848,3.8073549,2.6100054,5.5676222,146.56102,145.14653,0,0,0,0,132.99409,0,13.566921,136.62199,84,5,26 NCCCCCCCCCC,1-Decanamine,DSSTox2DMolFile,5.0560002,2016-57-1,34.03624,0,0,1,2,1,0,0,0,34,1,2,11,10,35.712532,1.0503685,0,0,10,0,0,23,0,1,0,0,0,2.6909156,-2.7195251,0.022977512,0.11821323,2.6482017,-2.6763117,0.123,0.2142,2.8138022,-2.4652693,0.096270002,0.1057,2.903398,24.483761,8,0.80000001,0,33,0,10,10,8,0.80000001,33,0,8.3639612,7.9413114,7.3639612,7.3639612,5.4142137,5.115355,4.7071066,4.7071066,0,0,0.66027611,10,0,-0.84146863,-0.1370225,-0.041786768,2.4763005,-1.3632655,-0.037,0.054200001,2.6121273,-0.53325492,-0.063730001,-0.054299999,2.6923759,2.0637195,1.6016395,0.9031074,0.8131808,3.9823289,-3.3476059,0,0,5.0456181,0.99933034,14,3.8261433,1.0055792,4.3572159,11,10,10,11,10,10,10,1,2,1,0,3.4230001,-3.4174199,5.152112,0,1,0,1,0,8,0,0,0,0.13138734,-0.13138734,0.83194047,1,155.8764,0,20.299505,0,0,0,0,76.833931,0,17.742489,0,0,0,0,1,0.091494612,0,0,0.90850538,0,193.9184,17.742489,0,0,176.17592,0,0.5,1,0,0,0,0,1,0,0,0,1,0,193.9184,0,0,0,193.9184,0,5,0,0,0,0,1,3.0857999,32.897186,0,0,18.439579,0,0,0,0,150.94725,33.326015,5.16644,0,0,0,0,32.897186,150.94725,18.439579,33.326015,26.02,0.64681429,4.321928,3.1036434,6.5080428,193.9184,203.12259,0,0,0,0,176.17592,0,17.742489,157.30099,220,8,38 Brc1c(Br)nc(Br)[nH]1,1H-Imidazole 2 4 5-tribromo-,DSSTox2DMolFile,4.4299998,2034-22-2,17.296793,0,0,1,1,2,0,5,0,9,2,4,8,3,17.01955,1.8910611,0,3,3,0,0,1,0,2,0,0,0,2.457972,-1.8969305,-0.65953618,0.74286282,2.0499337,-1.8083454,-0.27785769,1.1137646,2.2450552,-1.5391781,-0.17169049,1.2277447,2.4247627,6.9432068,0,0,5,9,0,8,1,0,0,4,0,6.1462646,8.339097,1.5,1.7320508,3.6983774,4.1431551,0.25,0.33333334,0,0,1.7239136,4,0,-0.80900604,-0.39431861,0.14633359,1.6525744,-0.79413784,-0.10079958,0.61622894,1.891112,-0.43616718,0.02156698,0.70463657,2.0587609,3.0539956,3.2822745,0,2.6185288,2.6185656,-3.0589933,0,2.6576321,3.8441782,-5.9535021e-005,11.087256,11.652534,1.0011128,6.2030776e-005,6.125,2.0826447,1.25,11.124793,4.1180978,2.6563842,5.7266231,2,1,1,0,3.046,-4.48453,4.0520658,0,1,5,1,1,0,0,0,0,0.48189411,-0.48189411,0.41320482,0.43989503,0,0,13.486439,11.234231,0,0,0,130.87454,0,0,0,11.365152,0,0,0.93192905,0.85193688,0.068070956,0.068070956,0.14806309,0,155.59521,142.2397,11.365152,11.365152,24.720671,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,166.96037,0,0,0,166.96037,0,3,1,1,0,0,0.625,2.6972001,0,16.78553,16.78553,0,0,7.4500036,0,0,0,137.86227,4.1687698,0,16.78553,24.235533,0,0,0,0,137.86227,28.68,0.8112781,4,1.8178823,5.6744361,166.96037,176.20316,0,0,0,0,130.87454,24.720671,11.365152,304.767,59,7,38 O=[N+]([O-])c1c(C)ccc(O)c1,3-Nitro-p-cresol,NIST2DMolFile,3.74,2042-14-0,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.5185201,-2.2455347,-0.47828981,0.54561198,2.3090901,-2.1301885,-0.36519799,0.62237298,2.4455113,-2.0020509,-0.28182659,0.74059993,2.5530732,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1090608,3.0503957,2.2380338,3.0436769,0,0,0.89277524,5,0,-0.76081443,-0.44425759,0.051134229,2.1186409,-0.80946004,-0.23335132,0.11978195,2.2592604,-0.49141294,-0.1636541,0.23121071,2.3626294,3.7161448,4.4740233,2.5122654,1.6241049,1.6175375,-1.9324169,0,4.4380178,3.9694946,-0.022206213,8.6437731,14,1.112384,0.013387763,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,4,1,1,0,1.8660001,-1.97363,3.8826573,1,1,6,1,1,1,0,0,0,0.70635319,-0.70635319,0.40489313,0.3656885,63.233978,4.0280342,24.267014,0,0,6.6995511,0,0,0,0,13.566921,0,33.931049,0,0.72118604,0.32593903,0.23284054,0.27881399,0.674061,0.045973442,105.09595,47.497971,33.931049,40.6306,98.228577,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.2397416,6.6242061,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,148,14,52 N#CCCCc1ccccc1,Butyronitrile 4-phenyl- (8CI),NIST2DMolFile,3.1500001,2046-18-6,26.034723,1,0,0,1,1,0,6,0,22,0,1,11,9,26.834467,1.2197485,0,0,10,0,0,11,0,1,0,0,0,1.9818712,-2.5050356,-0.53420299,0.57990825,2.4899352,-2.4056726,-0.41846037,0.67745239,2.5930057,-2.2642303,-0.38986692,0.71294224,2.7353013,12.685277,3,0.27272728,6,22,0,11,4,4,0.36363637,15,1,7.9413114,6.4552851,6.0080719,6.9413114,5.4318519,3.8413973,3.6177905,4.7247448,0,0,0.68732756,8,0,-0.77040613,-0.39002737,0.079273067,2.2055519,-0.69223374,-0.26386139,0.16445385,2.336103,-0.51961893,-0.18133444,0.19305076,2.4727695,1.8631955,3.4244847,3.4244847,2.5179834,2.5179834,-2.743135,0,4.1632514,4.5856371,0,14,14,1,0,9.090909,5.625,3.7869823,6.1488862,3.6360586,2.3493326,2.0325191,1,0,1,0,2.184,-2.1944201,4.7645164,0,1,6,1,1,4,0,0,0,0.22721481,-0.22721481,0.46542987,0.86201584,31.616989,20.299505,15.808495,0,0,0,0,81.251015,0,0,17.742489,0,0,0,1,0.5937764,0,0,0.40622362,0,166.71849,98.9935,0,0,67.724991,0,0.5,1,0,0,0,0,1,0,0,0,1,0,166.71849,0,0,0,166.71849,0,4,0,1,0,0,1,2.5328541,0,0,0,47.661102,3.185575,18.868406,0,88.215919,37.736813,0,4.4993,0,31.059357,0,19.787321,0,144.82114,0,0,23.790001,0.68403846,4.4594316,2.7664804,6.5423551,166.71849,195.1282,17.742489,0,0,0,128.6765,20.299505,17.742489,145.205,182,10,46 O=C(OCC)C(C(=O)OCC)CC=C,Propanedioic acid 2-propenyl- diethyl ester,NIST3DMolFile,2.944,2049-80-1,31.476688,1,0,0,1,2,0,0,0,30,0,2,14,8,41.987438,1.3995812,0,0,10,0,0,16,0,0,4,0,0,4.1218395,-2.4709365,-0.32527643,0.20633037,2.56651,-2.5429807,-0.21249433,0.25586575,2.517446,-2.250586,-0.091826506,0.28390673,2.775233,23.239311,6,0.46153846,0,29,3,13,3,8,0.61538464,26,0,10.974691,8.6161213,6.9831276,7.5604777,6.6674323,4.6101556,3.2163086,3.6962354,0,0,0.80482459,8,0,-0.7667948,-0.38120833,-0.055162672,2.3100111,-0.87173527,-0.26793766,-0.0043977592,2.2885683,-0.51516789,-0.15739045,0.012188733,2.5229256,4.5513263,6.4605865,6.4605865,1.5271446,1.5376757,-1.8604726,0,2.6037593,5.2741919,-0.22018568,7.549202,14,1.7025182,0.14873154,14,8.3199997,5.480969,11.458982,6.6958628,4.3542213,5.4805551,4,0,1,0,1.205,-1.82283,5.3750143,0,1,0,1,0,6,0,0,0,1.1593069,-1.1593069,0.24268462,0.25962126,74.625397,0,0,46.325489,0,29.416998,0,45.216946,0,0,0,0,27.133842,5.0075121,0.72968256,0.33969876,0.14114036,0.27031741,0.66030127,0.12917706,166.16783,77.358299,32.141354,61.558353,150.36787,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,227.72618,0,0,0,227.72618,0,4,0,0,0,0,0.64285713,1.3049001,0,15.490929,69.724205,41.852516,4.4107962,0,0,17.643185,18.868406,98.752823,5.1570001,69.724205,0,4.4107962,0,0,36.511589,57.343445,98.752823,52.599998,0.56466961,4.7004399,2.759587,7.325532,227.72618,228.75294,27.133842,0,0,0,166.16783,34.424511,27.133842,200.23399,326,17,56 O=C(OCCCCC)c1ccccc1,Benzoic acid pentyl ester,NIST2DMolFile,4.3699999,2049-96-9,33.392689,0,0,1,2,1,0,6,0,30,0,1,14,11,38.187168,1.2729056,0,0,12,0,0,16,0,0,2,0,0,2.0528722,-2.617523,-0.55866134,0.6165036,2.5717707,-2.5178115,-0.45574099,0.71395344,2.7005899,-2.3764107,-0.42426589,0.75634307,2.8126073,20.365313,5,0.35714287,6,30,1,14,5,6,0.42857143,23,0,10.225768,8.5316753,7.7151785,8.5186615,6.842535,5.064714,4.3677902,5.3569369,0,0,0.73365611,10,0,-0.79362124,-0.37629238,0.065856718,2.2958679,-0.83172488,-0.23838495,0.14673708,2.3882241,-0.53036982,-0.19225246,0.16909961,2.5361829,2.4302292,4.0434961,4.0434961,3.3773263,3.3773263,-3.0801885,0,4.2135425,5.6992545,0,14,14,1,0,12.071428,7.3125,4.8888888,9.3661032,5.5524106,3.651001,3.7146037,2,0,1,0,3.6860001,-3.32603,5.8257074,0,1,6,1,1,5,0,0,0,0.55720675,-0.55720675,0.53075141,0.53489107,155.8764,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.85407358,0.076192297,0.076192297,0.1459264,0.92380768,0.069734111,180.14342,16.070677,16.070677,30.779177,194.85191,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,210.92259,0,0,0,210.92259,0,5,0,1,0,0,0.85714287,3.0336001,0,7.7454643,10.999887,20.926258,27.047791,0,0,88.215919,56.605217,33.326015,5.6249499,34.862103,0,0,3.185575,0,144.82114,28.671722,33.326015,26.299999,0.59167278,4.8073549,3.0774522,7.2562623,210.92259,240.07159,13.566921,0,0,0,180.14342,17.212255,13.566921,192.258,363,15,60 O=C(OCC)CCCCCC(=O)OCC,Heptanedioic acid diethyl ester,NIST2DMolFile,3.4070001,2050-20-6,35.903858,1,0,0,1,2,0,0,0,35,0,2,15,9,47.032597,1.3437885,0,0,11,0,0,20,0,0,4,0,0,3.1735504,-2.619087,-0.23037393,0.056303322,2.6130903,-2.5258613,-0.089663565,0.123,2.7291412,-2.3854251,0.047343146,0.1057,2.8467164,27.612141,8,0.5714286,0,34,2,14,6,10,0.71428573,32,0,11.518661,9.5827408,7.9497476,8.1044483,7.2019072,5.5151672,4.1213202,4.23071,0,0,0.79309553,12,0,-0.78508013,-0.38261577,-0.10369667,2.3859229,-0.84646744,-0.26887217,-0.037,2.4496529,-0.53054053,-0.13135508,-0.054299999,2.5936978,4.8045797,7.2335234,7.2335234,1.6751145,1.6751145,-1.9185277,0,1.9101851,5.8052812,0,14,14,1,0,15,10.515555,10.285714,13.192163,9.1572618,8.8850203,8.053607,4,0,1,0,2.0120001,-1.7438999,5.9058046,0,1,0,1,0,8,0,0,0,1.1311992,-1.1311992,0.24032502,0.26640528,106.24239,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.74722964,0.13197856,0.13197856,0.25277039,0.86802143,0.12079183,181.97632,32.141354,32.141354,61.558353,211.39333,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,243.53467,0,0,0,243.53467,0,6,0,0,0,0,0.40000001,2.0631001,0,15.490929,69.724205,41.852516,0,0,0,0,94.342026,66.652031,5.6350999,69.724205,0,0,0,0,94.342026,57.343445,66.652031,52.599998,0.54200274,4.8073549,3.3601215,7.4420562,243.53467,247.28041,27.133842,0,0,0,181.97632,34.424511,27.133842,216.27699,500,14,58 O=C(OCC)CCCCCCC(=O)OCC,Octanedioic acid diethyl ester,NIST2DMolFile,3.7019999,2050-23-9,38.997444,1,0,0,1,2,0,0,0,38,0,2,16,10,50.294201,1.3235316,0,0,12,0,0,22,0,0,4,0,0,3.1507316,-2.6513541,-0.23037392,0.056303322,2.628391,-2.535732,-0.089663543,0.123,2.760602,-2.4122391,0.047343146,0.1057,2.8670325,29.798553,9,0.60000002,0,37,2,15,7,11,0.73333335,35,0,12.225768,10.289847,8.6568546,8.8115549,7.7019072,6.0151672,4.6213202,4.73071,0,0,0.78300154,13,0,-0.79320294,-0.38254091,-0.10369667,2.4395792,-0.84592783,-0.2687937,-0.037,2.5189755,-0.53187078,-0.131304,-0.054299999,2.6484063,4.8063135,7.307354,7.307354,2.1823072,2.1823072,-2.2476604,0,1.9101822,6.2596664,0,14,14,1,0,16,11.484375,11.324445,14.19264,10.10025,9.895751,8.9593258,4,0,1,0,2.454,-2.25912,6.37292,0,1,0,1,0,9,0,0,0,1.1311992,-1.1311992,0.24032502,0.26640528,122.05088,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.76263744,0.12393368,0.12393368,0.23736253,0.87606633,0.11342885,197.78482,32.141354,32.141354,61.558353,227.20181,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,259.34317,0,0,0,259.34317,0,7,0,0,0,0,0.375,2.4532001,0,15.490929,69.724205,41.852516,0,0,0,0,113.21043,66.652031,6.0967999,69.724205,0,0,0,0,113.21043,57.343445,66.652031,52.599998,0.521222,4.9068904,3.4782951,7.6253614,259.34317,265.80789,27.133842,0,0,0,197.78482,34.424511,27.133842,230.304,614,15,62 OC(CCCCCC)CCC,Decan-4-ol,NIST3DMolFile,3.8499999,2051-31-2,33.071445,0,0,1,2,1,0,0,0,33,1,2,11,10,35.138229,1.0647948,0,0,10,0,0,22,0,0,1,0,0,2.9725776,-2.7134387,-0.14276247,0.21475847,2.6639473,-2.6261039,-0.089437567,0.24131648,2.7896814,-2.4683673,-0.05945836,0.28944519,2.9076138,24.050554,7,0.69999999,0,32,0,10,9,7,0.69999999,32,0,8.5270977,7.9743114,7.5270977,7.5270977,5.3080606,4.9889092,4.73071,4.73071,1,1,0.67935735,9,0,-0.80467558,-0.20058151,-0.056945674,2.4827437,-0.87478793,-0.12000324,-0.02742769,2.5957994,-0.53409171,-0.10516891,0.014279807,2.6923304,1.3475124,2.5986865,1.5254591,3.4638488,3.4638488,-2.4608185,0,0,4.893784,0,14,14,1,0,11,8.1000004,7.9012346,11,8.1000004,7.9012346,8.1000004,1,1,1,0,3.8369999,-3.0220599,5.0061436,0,1,0,1,0,7,0,0,0,0.22315028,-0.22315028,0.68122029,1,169.47636,0,0,8.458519,0,0,0,29.408449,0,0,0,13.566921,0,0,0.92915511,0.070844874,0.070844874,0.070844874,0.92915511,0,177.93488,13.566921,13.566921,13.566921,177.93488,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,0,0,0,0,0,3.1178,25.385227,0,6.4686494,0,0,0,0,0,132.07884,66.652031,4.96738,0,25.385227,0,6.4686494,0,132.07884,0,66.652031,20.23,0.64681429,4.321928,2.9434087,6.5337758,191.5018,200.34964,0,0,0,0,177.93488,0,13.566921,158.285,202,9,40 O=C(OCC=C)CCC,Butanoic acid 2-propenyl ester,DougDB3DMolFile,2.365,2051-78-7,21.925516,1,0,0,1,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,2.9865532,-2.4947004,-0.37140387,0.27286884,2.5003262,-2.4317958,-0.25780648,0.31107798,2.5983484,-2.2660842,-0.13721964,0.35217106,2.7295146,15.992484,4,0.5,0,20,2,8,3,5,0.625,18,0,7.112884,5.7222738,4.9057775,5.4057775,4.3080606,3.0740802,2.3771567,2.8224618,0,0,0.74680591,7,0,-0.77214211,-0.38165432,-0.027166497,2.0703933,-0.8449676,-0.27029675,0.016887305,2.1249425,-0.52287203,-0.16128649,0.044081107,2.2890134,2.3912382,3.8159091,3.8159091,1.5684087,1.5684087,-1.3792266,0,1.6480758,3.592351,0,14,14,1,0,9,6.125,5.8775511,7.2997561,4.8213062,4.4933958,3.9104841,2,0,1,0,1.7640001,-1.21929,3.7296064,0,1,0,1,0,4,0,0,0,0.56300926,-0.56300926,0.4834165,0.52655244,61.02544,15.808495,0,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.80651766,0.28588834,0.10102259,0.19348234,0.71411169,0.092459746,128.30086,45.479126,16.070677,30.779177,113.60091,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.44444445,1.5157,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,37.736813,65.426811,3.6064,34.862103,0,0,0,0,55.379993,28.671722,65.426811,26.299999,0.71696228,4,2.5821123,5.9549446,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,128.17099,108,7,32 BrC(C(=O)O)(C)C,Propionic acid 2-bromo-2-methyl- (8CI),NIST2DMolFile,2.4159999,2052-01-9,16.361551,1,1,0,0,2,0,0,0,14,2,4,7,4,23.651484,1.6893917,0,1,4,0,0,7,0,0,2,0,0,3.6027832,-2.4656549,-0.31624892,0.24961863,2.535279,-2.5058744,-0.17170496,0.37533519,2.5475314,-2.2285476,-0.058029015,0.49163011,2.7937877,9.9004488,1,0.16666667,0,13,1,6,2,1,0.16666667,12,0,6.0773501,5.8194227,3,3.0773504,2.9433756,2.6597114,1.25,1.2886752,0,0,1.2475924,3,0,-0.72709292,-0.32949173,-0.054665316,1.9630181,-0.91240847,-0.23341273,0.066979654,2.0180752,-0.49948174,-0.1013654,0.16656879,2.2256963,2.5360684,4.767271,1.8837638,0.86732799,1.0976249,-1.1517677,0,0.95457321,2.9059005,-0.99949944,3.6996956,14,1.0043141,4.5306926,7,1.8518518,2.6666667,8.7224026,2.4016984,3.6113956,2.9926541,2,1,1,0,1.424,-1.33433,3.0221152,1,1,0,1,0,1,0,0,0,0.48146403,-0.48146403,0.64429075,0.54150993,58.816898,0,0,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.80402952,0.49041229,0.094029225,0.19597046,0.50958771,0.10194124,116.00867,70.75869,13.566921,28.275419,73.525398,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,144.28409,0,0,0,144.28409,0,2,1,0,0,0,0,1.2445,0,7.7454643,23.862217,25.385227,0,0,0,0,0,112.60612,3.0641799,23.862217,0,25.385227,0,0,0,7.7454643,112.60612,37.299999,0.80309099,3.5849626,1.5566567,5.2844763,144.28409,128.20374,0,0,0,0,102.44175,14.708499,27.133842,167.002,42,6,30 BrCCCCC(=O)O,Pentanoic acid 5-bromo-,NIST2DMolFile,2.3069999,2067-33-6,19.455137,1,0,0,1,2,0,0,0,17,2,4,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,2.7370529,-2.5552413,-0.360028,0.31100836,2.5531735,-2.4755974,-0.27677098,0.50592959,2.6530616,-2.3161354,-0.16736034,0.59425604,2.8004735,12.086863,4,0.5714286,0,16,1,7,5,4,0.5714286,15,0,6.4057775,6.14785,3.3284271,3.4057775,3.7700555,3.6700144,1.8535534,1.9082483,0,0,1.1719184,6,0,-0.77195823,-0.36353114,0.017738855,2.0639033,-0.87263358,-0.22779693,0.1756999,2.1577265,-0.52187973,-0.1737083,0.25045344,2.3001773,2.6166542,5.1958184,2.3860002,1.1498454,1.2268517,-1.2426771,0,0.95450652,3.3602772,-0.99057215,4.9785266,14,1.0548047,2.7805645,8,5.1428571,7.1999998,9.6806507,6.4082956,9.2016373,7.7545586,2,1,1,0,1.527,-0.96537,3.5620134,1,1,0,1,0,4,0,0,0,0.49169508,-0.49169508,0.61311811,0.53203136,31.616989,31.660658,0,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.80990654,0.47570518,0.091209359,0.19009346,0.52429479,0.098884098,120.46941,70.75869,13.566921,28.275419,77.986145,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,148.74484,0,0,0,148.74484,0,3,1,0,0,0,0,1.6362,0,7.7454643,23.862217,44.123161,0,0,0,0,56.605217,45.954094,3.52808,23.862217,0,25.385227,0,0,56.605217,26.483398,45.954094,37.299999,0.75787848,3.8073549,2.4620872,5.5870352,148.74484,146.7312,0,0,0,0,106.9025,14.708499,27.133842,181.02899,79,5,28 O=[N+]([O-])c1cc(-c2ccccc2)ccc1,1 1'-Biphenyl 3-nitro- (9CI),NIST2DMolFile,4.5700002,2113-58-8,29.825136,0,0,1,1,0,0,12,0,24,0,0,15,13,36.490227,1.520426,0,0,12,0,0,9,0,1,2,0,0,1.8741388,-2.2313349,-0.61471784,0.67751044,2.2438064,-2.0490484,-0.50787866,0.78404343,2.4234574,-1.9106872,-0.47114953,0.83411831,2.5518267,11.094863,2,0.125,12,25,1,16,0,2,0.125,12,0,10.673362,7.9598627,6.6961522,8.0960121,7.2708569,4.570806,3.9820509,5.7828231,0,0,0.78833461,8,0,-0.75327879,-0.39865726,0.076677747,2.2554638,-0.8091076,-0.2518571,0.15806958,2.4283617,-0.49122867,-0.20590425,0.18544957,2.5525048,2.9027061,3.5833583,3.5833583,3.5495021,3.5495021,-3.8399501,0,7.504395,5.7937279,0,14,14,1,0,11.484375,5.3650794,2.9822485,7.492074,3.3805919,1.8259187,1.6885097,3,0,1,0,3.8380001,-4.60149,5.803988,1,1,12,1,2,2,0,0,0,0.51659524,-0.51659524,0.55756313,0.5,115.07654,35.645023,0,0,0,6.6995511,0,15.808495,0,0,0,0,33.931049,0,0.78766584,0.17732252,0.17732252,0.21233416,0.82267749,0.035011631,150.72156,33.931049,33.931049,40.6306,157.42111,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,191.35216,0,0,0,191.35216,0,4,1,2,0,0,0,3.2618001,0,7.0856161,0,50.935009,0,0,0,165.15981,0,2.7567475,5.85324,7.0856161,0,50.935009,0,9.1278973,158.78867,0,0,45.82,0.59002918,5,2.8027289,7.5080318,191.35216,241.18819,0,0,0,0,157.42111,33.931049,0,199.209,370,20,74 C(c1ccncc1)c1ccccc1,Pyridine 4-(phenylmethyl)-,DougDB3DMolFile,3.6300001,2116-65-6,29.554724,1,1,0,0,1,0,12,0,24,0,1,13,12,28.965803,1.2069085,0,0,12,0,0,11,0,1,0,0,0,1.7073818,-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 Clc1cc(O)c(O)cc1,1 2-Benzenediol 4-chloro-,DSSTox2DMolFile,4.0599999,2138-22-9,17.677965,1,1,0,0,2,0,6,0,14,2,4,9,7,24.183554,1.7273967,0,0,6,1,0,5,0,0,2,0,0,2.4091668,-2.1576684,-0.74615192,0.76273322,2.1484444,-1.9534491,-0.58930063,0.88123715,2.4149547,-1.8455093,-0.51052797,0.99422079,2.4629157,5.886035,0,0,6,14,0,9,1,0,0,8,0,6.8533711,5.2603712,3.2320509,3.8533711,4.1983771,2.7521942,1.7380339,2.4663265,0,0,0.967305,5,0,-0.7583825,-0.45140484,0.15800415,1.9066962,-0.76651478,-0.26199815,0.19757357,2.1517961,-0.4321692,-0.20787214,0.36904627,2.2083502,2.0236986,4.7962718,1.0705743,1.53257,1.5291605,-1.6025534,0,3.6335132,3.4695156,-0.21311201,7.5673113,14,1.6984174,0.14288136,7.1111112,2.7222223,1.704142,6.310812,2.375654,1.4632158,1.6658117,2,2,1,0,1.9170001,-1.39527,3.5098529,0,1,6,1,1,0,0,0,0,0.45769882,-0.45769882,0.34276509,0.41026014,47.425484,4.5197463,0,16.917038,0,0,0,0,29.581947,0,27.133842,0,0,0,1,0.45163772,0,0,0.54836226,0,125.57806,56.71579,0,0,68.862267,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.57806,0,0,0,125.57806,0,3,0,1,0,0,1,1.7512,50.770454,0,0,0,0,0,3.5006065,52.929554,0,49.635502,3.4781599,0,50.770454,0,13.987463,0,52.929554,0,39.148643,40.459999,0.7642045,4.1699252,2.0374763,6.0213828,125.57806,144.23268,0,0,0,0,98.444214,0,27.133842,144.55699,84,10,42 O=Cc1c(O)c(O)c(O)cc1,Benzaldehyde 2 3 4-trihydroxy-,NIST2DMolFile,3.0009999,2144-08-3,19.528757,0,0,1,1,4,0,6,0,17,3,7,11,6,26.325609,1.5485653,0,0,7,0,0,6,0,0,4,0,0,2.5655823,-2.1852286,-0.67400914,0.7609629,2.2144742,-2.0445974,-0.63191199,0.70343351,2.4508548,-1.8837777,-0.51115096,0.89703554,2.5115438,7.517242,1,0.090909094,6,17,1,11,0,1,0.090909094,10,0,8.4307213,5.4819398,3.7320509,4.4307213,5.1639023,2.8558815,1.9493587,2.7247448,0,0,0.93708533,6,0,-0.75464368,-0.47163153,0.18902084,2.0370364,-0.77458435,-0.30832091,0.10863152,2.2298141,-0.43212336,-0.23551653,0.28800395,2.3171225,4.0290761,8.3099833,1.8995564,0.56151736,0.37731779,-0.91871929,0,4.536871,3.8309336,-0.81281483,6.387085,14,3.103426,0.97587162,9.090909,3.5999999,1.7728531,6.5231295,2.4867532,1.1832318,1.474674,4,3,1,0,0.903,-0.30513999,3.6988616,0,1,6,1,1,1,0,0,0,0.84395903,-0.84395903,0.27997029,0.33541015,31.616989,2.2085397,0,25.375559,22.058474,0,0,0,0,0,40.700764,0,13.566921,0,0.73713481,0.400419,0.10010475,0.26286519,0.599581,0.16276044,99.901848,54.267685,13.566921,35.625397,81.25956,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,135.52725,0,0,0,135.52725,0,3,1,1,0,0,0,0.61589998,76.155678,0,20.14522,0,27.047791,0,0,35.286369,0,15.730285,3.68239,23.862217,76.155678,0,18.915859,0,35.286369,0,20.14522,77.760002,0.68403846,4.4594316,2.2551539,6.6253252,135.52725,158.01442,13.566921,0,0,0,59.201088,22.058474,54.267685,154.121,146,16,52 O=C(OC)c1cc(O)cc(O)c1,Benzoic acid 3 5-dihydroxy- methyl ester,NIST2DMolFile,2.8599999,2150-44-9,22.622343,1,1,0,0,3,0,6,0,20,2,5,12,7,30.438562,1.5219281,0,0,8,0,0,8,0,0,4,0,0,2.4691553,-2.2207358,-0.75821292,0.70186758,2.2451773,-2.2514646,-0.63430679,0.62858039,2.3868756,-1.9546921,-0.5163179,0.84343511,2.5263696,11.619656,1,0.083333336,6,20,1,12,1,2,0.16666667,13,0,9.1378279,6.4429746,4.7320509,5.4307213,5.630229,3.2457609,1.9820508,2.7828231,0,0,0.88874942,6,0,-0.76418847,-0.50114602,0.15902546,2.0805018,-0.83126998,-0.33795694,0.10400647,2.2163525,-0.48259124,-0.24457674,0.26198447,2.3544593,4.0513415,7.3839788,3.5302584,0.92569071,0.92075729,-1.3674327,0,4.5856261,4.2918653,-0.027439386,8.5496111,14,1.1339874,0.016585704,10.083333,4.296875,2.7777777,7.4624853,3.0831981,1.9449564,1.9173599,4,2,1,0,1.342,-1.0427099,4.1963315,0,1,6,1,1,1,0,0,0,0.93423408,-0.93423408,0.31677964,0.31609744,31.616989,18.017035,16.917038,35.658428,0,14.708499,0,0,0,0,27.133842,0,16.070677,0,0.80777735,0.26982164,0.10036489,0.19222267,0.73017836,0.091857783,129.34334,43.204517,16.070677,30.779177,116.91799,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,160.12251,0,0,0,160.12251,0,3,0,1,0,0,0.16666667,0.88440001,50.770454,7.7454643,10.999887,0,27.047791,35.383869,0,52.929554,0,10.486856,4.1111102,34.862103,50.770454,0,13.672431,0,52.929554,7.7454643,35.383869,66.760002,0.65002245,4.5849624,2.4474647,6.8702545,160.12251,180.12276,13.566921,0,0,0,102.20949,17.212255,40.700764,168.14799,195,15,56 [SH0](=O)(CCCC)CCCC,Butane 1 1'-sulfinylbis-,NIST2DMolFile,2.743,2168-93-6,29.784273,1,0,0,1,1,0,0,0,28,0,1,10,8,35.547287,1.269546,0,0,8,0,0,18,0,0,1,0,1,2.998419,-2.6251326,0.022979394,0.084032774,2.6387157,-2.6122553,0.123,0.123,2.6860614,-2.3715656,0.1057,0.1057,2.9154439,24.055725,6,0.66666669,0,27,0,9,8,6,0.66666669,27,0,7.8199911,7.8756337,6.2426405,6.2426405,4.8080606,5.6462646,3.4142137,3.4142137,0,0,0.77107465,8,0,-0.87946939,-0.1370206,-0.075967222,2.3549502,-0.83330828,-0.037,-0.037,2.410167,-0.53123873,-0.054299999,-0.054299999,2.5958624,2.9047632,4.7223148,4.7223148,1.4275844,1.4275844,-1.6330338,0.86233658,0,4.6362367,0,14,14,1,0,10,7.1111112,7,11.699074,8.4737654,8.4667969,9.9135208,1,0,1,0,1.651,-1.93959,4.7941461,0,1,0,1,0,6,0,0,0,0.63238347,-0.63238347,0.39068106,0.97503632,90.433891,31.616989,0,0,35.569111,0,0,13.136708,0,0,0,0,0,16.008261,0.72383803,0.15605159,0.085713409,0.27616194,0.84394842,0.19044854,135.18759,29.14497,16.008261,51.577374,157.62,35.569111,0.5,1,0,0,0,0,1,0,0,0,1,0,186.76495,0,0,0,186.76495,0,4,0,0,0,0,1,2.3353,0,24.085844,19.549404,34.467129,0,0,0,0,75.473625,66.652031,4.7692399,24.085844,0,0,0,0,75.473625,34.467129,86.201431,36.279999,0.68007702,4.1699252,2.7590799,6.2625966,186.76495,186.95078,16.008261,0,0,0,157.62,13.136708,16.008261,162.297,149,8,36 Clc1c(Cl)c(Cl)nc(Cl)c1Cl,Pyridine 2 3 4 5 6-pentachloro-,DSSTox2DMolFile,4.71,2176-62-7,20.799999,0,0,1,1,1,0,6,0,11,0,1,11,8,14.834467,1.3485879,0,0,5,5,0,0,0,1,0,0,0,2.6751878,-2.0086567,-0.65643394,0.6151756,2.1143718,-1.8182107,-0.10975277,1.2080401,2.3653731,-1.6759647,-0.12160232,1.1552336,2.4480047,3.4200001,0,0,6,11,0,11,1,0,0,5,0,8.5938578,8.6166811,2.5,2.8867514,5.036581,4.2819471,1,1.3333334,0,0,1.2593169,5,0,-0.67311651,-0.39743805,-0.0087188967,1.7896222,-0.69362748,0.051684506,0.67279184,2.0774176,-0.34903491,0.096753672,0.58485204,2.1501689,3.2562814,0,0,4.775641,4.7756472,-4.76894,0,4.0936227,4.6671486,1.978092e-005,14,11.703745,1.000234,1.1792803e-005,9.090909,3.1640625,1.6,13.521872,4.8970766,2.563484,6.0197854,1,0,1,0,4.4359999,-4.4207101,4.6910095,0,1,6,1,1,0,0,0,0,0.57953846,-0.57953846,0.25987744,0.38093755,0,13.559239,0,18.021517,0,0,0,0,147.90973,0,0,5.6825762,0,0,0.96931207,0.82945275,0.030687919,0.030687919,0.17054725,0,179.49049,153.59232,5.6825762,5.6825762,31.580755,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,185.17307,0,0,0,185.17307,0,3,0,1,0,0,0.36363637,4.3485999,0,16.78553,0,0,0,0,16.645378,0,0,195.74323,4.9287,0,16.78553,0,16.645378,0,0,0,195.74323,12.89,0.68403846,4.4594316,2.1073608,6.6431947,185.17307,199.57405,5.6825762,0,0,0,161.46898,18.021517,5.6825762,251.327,140,17,54 O=C(OC=C)C=C,Acrylic acid vinyl ester (6CI 7CI 8CI),DougDB3DMolFile,4.4200001,2177-18-6,14.404758,1,1,0,0,1,0,0,0,13,0,1,7,4,18.986301,1.4604846,0,0,5,0,0,6,0,0,2,0,0,2.9264574,-2.0478668,-0.57781184,0.59476805,2.0724936,-2.0603654,-0.52954698,0.58115739,2.0853555,-1.7574008,-0.40931031,0.74770856,2.3553762,9.4332418,1,0.16666667,0,12,3,6,0,3,0.5,9,0,5.6986704,3.8854108,3.0689142,3.9915638,3.3080604,1.7491223,1.1051717,1.8224618,0,0,0.77764767,5,0,-0.73241615,-0.41406465,0.088448651,1.6590205,-0.82780772,-0.30050987,0.084849574,1.6992592,-0.41181424,-0.21762218,0.21637602,1.9245565,2.2395103,3.0754676,3.0754676,1.3110586,1.3110586,-1.1752208,0,2.7251706,2.6583712,0,14,14,1,0,7,4.1666665,3.8399999,4.6062288,2.5140843,2.0952892,1.6543496,2,0,1,0,0.963,-0.66639,2.738337,1,1,0,1,0,2,0,0,0,0.52941132,-0.52941132,0.56714326,0.51119202,58.816898,15.808495,22.058474,0,0,0,14.708499,0,0,0,0,0,16.070677,0,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,1,0,0,0,0.5714286,0.85909998,0,7.7454643,34.862103,0,0,0,0,37.344223,0,64.201584,2.6486001,34.862103,0,0,0,0,37.344223,7.7454643,64.201584,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,98.100998,50,5,24 O=C(OCCC)C(=C)C,2-Propenoic acid 2-methyl- propyl ester,DSSTox2DMolFile,2.3499999,2210-28-8,21.925516,1,1,0,0,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.2012179,-2.4943485,-0.1143579,0.054806285,2.4713924,-2.4604259,0.018906362,0.123,2.5392616,-2.2634952,0.083987571,0.1366888,2.7031624,15.992484,3,0.375,0,20,2,8,3,4,0.5,18,0,7.276021,5.9378171,5.1213202,5.5689139,4.1807394,3.0075836,2.3106601,2.6951406,0,0,0.74680591,6,0,-0.77292114,-0.30177149,-0.10519371,2.0571265,-0.84413332,-0.18853524,-0.037,2.1050103,-0.52377468,-0.079803601,-0.044538435,2.2836726,2.4553397,3.8176024,3.8176024,1.4007484,1.4007484,-1.3833239,0,1.8564805,3.6203334,0,14,14,1,0,9,4.8395061,4.5,7.2997561,3.809427,3.4402561,3.0897653,2,0,1,0,1.72,-1.04087,3.6991575,0,1,0,1,0,3,0,0,0,0.55779415,-0.55779415,0.52300686,0.53475118,106.24239,0,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.55555558,1.5157,0,7.7454643,34.862103,20.926258,0,3.185575,0,0,18.868406,98.752823,3.6064,34.862103,0,0,3.185575,0,18.868406,28.671722,98.752823,26.299999,0.71696228,4,2.4438426,5.9714723,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,128.17099,102,8,34 O(C)c1c2c(ccc1)cccc2,Methyl 1-naphthyl ether,NIH3DMolFile,3.8,2216-69-5,26.829929,1,1,0,0,1,0,10,0,22,0,1,12,11,26.834467,1.2197485,0,0,11,0,0,10,0,0,1,0,0,2.0203762,-2.2675238,-0.55489457,0.60856146,2.2104437,-2.2418289,-0.45926115,0.71364564,2.4192536,-1.962275,-0.41308972,0.75536644,2.5478232,12.84807,1,0.07692308,11,23,0,13,1,1,0.07692308,12,0,8.3889055,6.9497004,6.5414519,7.6817985,5.9150147,3.9337397,3.3213673,4.7996597,0,0,0.71739507,6,0,-0.78748381,-0.37571147,0.062074076,2.2158537,-0.88679659,-0.24680594,0.14475174,2.4220805,-0.48346591,-0.18745925,0.16632977,2.5430872,0.91162318,3.1700094,3.1700094,2.8769302,2.8769302,-2.8222964,0,5.4833913,4.8956141,0,14,14,1,0,8.5917158,3.8062284,1.7013233,5.9571776,2.5404601,1.1017259,1.2611644,1,0,1,0,3.082,-3.3131399,5.0126615,0,1,11,1,2,1,0,0,0,0.32768565,-0.32768565,0.55280596,1,115.07654,8.458519,0,35.658428,0,0,0,0,0,0,0,0,0,2.503756,0.98451579,0.015484222,0.015484222,0.015484222,0.98451579,0,159.1935,2.503756,2.503756,2.503756,159.1935,0,0.5,1,0,0,0,0,1,0,0,0,1,0,161.69725,0,0,0,161.69725,0,3,0,2,0,0,1,2.8484001,10.999887,0,0,0,0,35.383869,0,128.64822,0,5.2434282,5.0500002,0,10.999887,0,5.2434282,5.1459289,123.50229,0,35.383869,9.2299995,0.68129086,4.7004399,2.3230491,6.8814173,161.69725,206.46922,2.503756,0,0,0,159.1935,0,2.503756,158.2,182,17,60 O=C(OCC)C#Cc1ccccc1,2-Propynoic acid 3-phenyl- ethyl ester (9CI),NIST3DMolFile,4.6700001,2216-94-6,27.631929,1,1,0,0,1,0,6,0,23,0,1,13,10,30.768896,1.3377781,0,0,11,0,0,10,0,0,2,0,0,2.0511823,-2.3594217,-0.59185863,0.64414048,2.352489,-2.379534,-0.4892489,0.72887981,2.3585961,-2.1391025,-0.42755461,0.79607904,2.5713542,13.80607,3,0.23076923,6,23,1,13,2,4,0.30769232,15,1,9.5186615,7.4103546,6.5938582,7.8115549,6.3256984,4.064714,3.3677905,4.8400998,0,0,0.74079597,9,0,-0.75765193,-0.38339284,0.071889862,2.0124552,-0.85182488,-0.26802525,0.1280646,2.1055758,-0.51341498,-0.18475994,0.18091653,2.3046813,2.2357259,3.8493962,3.8493962,2.8341966,2.8341966,-3.0423768,0,5.4810486,5.0753965,0,14,14,1,0,11.076923,6.4533334,4.6875,7.4606686,4.1859636,2.9438319,2.4023144,2,0,1,0,2.934,-3.0220599,5.2182446,0,1,7,1,1,3,0,0,0,0.59581143,-0.59581143,0.57104313,0.48962069,126.46796,0,0,22.058474,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.84225035,0.16338733,0.082365535,0.15774962,0.8366127,0.075384088,164.33493,31.879171,16.070677,30.779177,163.23492,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,5,0,1,0,0,0.23076923,1.601208,0,7.7454643,34.862103,54.987408,3.185575,0,0,88.215919,0,33.326015,4.9952998,34.862103,0,0,37.246723,0,88.215919,28.671722,33.326015,26.299999,0.6193822,4.7004399,2.9414527,7.0460582,195.11411,221.54413,13.566921,0,0,0,164.33493,17.212255,13.566921,174.19899,290,13,56 S=C(N)c1ccccc1,Benzenecarbothioamide,NIST2DMolFile,3.0899999,2227-79-4,20.987551,1,1,0,0,1,0,6,0,16,1,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,0,0,1,2.2906082,-2.234242,-0.64847326,0.69811118,2.1336019,-2.4501462,-0.53807992,0.80591482,2.2685318,-1.8626468,-0.4452669,0.85431087,2.5149064,8.1324492,1,0.11111111,6,16,1,9,0,1,0.11111111,9,0,6.6902347,5.6888466,3.8867514,4.6902347,4.3045306,3.0617311,2.1606836,3.1498299,0,0,0.81343257,5,0,-0.82713354,-0.38882077,0.079731733,1.945436,-1.3702406,-0.26386139,0.16445385,2.0780282,-0.42525458,-0.18403172,0.19305076,2.2972074,2.5502326,4.3873692,1.3775575,1.6185329,1.6185329,-2.0129447,0,4.2326555,4.0528531,0,14,14,1,0,7.1111112,3.2396693,2,5.3962159,2.3620229,1.4021457,1.4162207,1,2,1,0,1.075,-2.6903901,4.1625366,0,1,6,1,1,1,0,0,0,0.11450613,-0.11450613,0.97562349,1,89.926628,0,31.384512,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.12759459,0,0,0.87240541,0,139.05362,17.742489,0,0,121.31113,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,139.05362,0,0,0,139.05362,0,3,0,1,0,0,0.8888889,1.3207999,32.897186,0.71334887,0,0,3.185575,0,0,88.215919,0,45.192028,4.2330399,0,0,0,3.185575,32.897186,88.215919,0.71334887,45.192028,58.110001,0.7642045,4.1699252,2.1498685,6.0047355,139.05362,160.00098,31.384512,0,0,17.742489,81.251015,8.6756124,49.126999,137.20599,88,9,40 Clc1c(C(=O)C)ccc(Cl)c1,Acetophenone 2' 4'-dichloro- (8CI),DSSTox2DMolFile,3.6199999,2234-16-4,23.242758,0,0,1,1,1,0,6,0,17,0,1,11,9,27.977093,1.6457114,0,0,8,2,0,6,0,0,1,0,0,2.4838595,-2.2138798,-0.62138116,0.6327427,2.2761924,-2.1824815,-0.36194503,0.88116318,2.3734298,-1.9441749,-0.34074894,0.91264254,2.5690546,8.3572416,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,7.4080858,4.7320509,5.4307213,5.1090608,3.8260515,2.4880338,3.3770101,0,0,0.94759107,6,0,-0.71275228,-0.39121202,0.044239368,2.0340128,-0.77774686,-0.17049992,0.30762115,2.1976955,-0.46791691,-0.12950583,0.36947924,2.3474836,2.2151239,2.2932982,2.2932982,3.4592538,3.4592538,-3.3767262,0,4.4519048,4.542871,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.6532011,3.4083481,2.0866659,2.6811929,1,0,1,0,2.9779999,-3.16573,4.7060447,0,1,6,1,1,1,0,0,0,0.45563963,-0.45563963,0.38254717,0.6393168,49.634022,38.447941,0,8.458519,0,0,0,0,59.163895,0,0,0,13.566921,0,0.91985101,0.4296701,0.080148973,0.080148973,0.5703299,0,155.70438,72.730812,13.566921,13.566921,96.540482,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.2713,0,0,0,169.2713,0,3,1,1,0,0,0.72727275,3.1960001,0,5.6876111,0,0,27.047791,0,7.0012131,52.929554,0,111.62331,4.6466498,23.862217,0,0,10.186788,0,52.929554,5.6876111,111.62331,17.07,0.68403846,4.4594316,2.3280098,6.6127062,169.2713,193.11389,13.566921,0,0,0,147.24586,8.458519,13.566921,189.041,150,14,52 N#Cc1cc(N)ccc1,Benzonitrile 3-amino- (9CI),NIST2DMolFile,2.53,2237-30-1,18.520758,1,1,0,0,1,0,6,0,15,1,2,9,6,21.442099,1.4294733,0,0,7,0,0,6,0,2,0,0,0,2.296279,-2.2084951,-0.64494848,0.69076806,2.1446815,-2.3260877,-0.55217165,0.77309656,2.3003342,-1.8624668,-0.46437466,0.86983699,2.4849079,6.5592418,0,0,6,15,0,9,0,1,0.11111111,8,1,6.6902347,4.8339648,3.809401,4.6902347,4.3256984,2.5836492,2.0713673,3.0412414,0,0,0.75027812,5,0,-0.81220114,-0.41793433,0.12441369,1.9380076,-1.3342609,-0.29984555,0.2052577,2.0832698,-0.40632093,-0.20675866,0.27729487,2.2497261,2.785116,4.1486707,1.3436295,1.2625519,1.2625519,-1.6853737,0,4.5789165,3.6102226,0,14,14,1,0,7.1111112,3.2396693,2,4.0340528,1.6845752,0.95287359,0.75507396,2,2,1,0,0.93099999,-1.45669,3.6122923,1,1,6,1,1,1,0,0,0,0.29120764,-0.29120764,0.34493259,0.6553064,63.233978,8.9080906,20.299505,0,0,0,0,0,0,17.742489,17.742489,0,0,0,1,0.27738556,0,0,0.72261447,0,127.92655,35.484978,0,0,92.441574,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.92655,0,0,0,127.92655,0,3,0,1,0,0,0,1.140484,32.897186,0,0,47.661102,3.185575,0,0,70.572739,0,2.7567475,3.5569401,0,31.059357,0,19.787321,2.7567475,103.46992,0,0,49.810001,0.7642045,4.1699252,2.1498685,6.0047355,127.92655,149.39926,17.742489,0,0,17.742489,72.142067,20.299505,35.484978,118.139,88,9,40 N#CCCCCCCCC,n-Octanenitrile,DSSTox2DMolFile,3.625,2243-27-8,28.27548,0,0,1,2,1,0,0,0,27,0,1,10,8,30.365768,1.1246581,0,0,9,0,0,17,0,1,0,0,0,2.6537135,-2.6899216,-0.16247611,0.16391179,2.6279709,-2.519572,-0.056449801,0.24633327,2.7967284,-2.4404755,-0.0080110393,0.29639894,2.8780138,19.244518,6,0.66666669,0,26,0,9,8,7,0.77777779,25,1,7.6568542,6.8969612,6.4497476,6.6568542,4.9142137,4.2842669,4.0606604,4.2071066,0,0,0.66148013,9,0,-0.80196548,-0.23026772,-0.048014924,2.3567219,-0.61961293,-0.11969618,0.038113799,2.5048788,-0.53176111,-0.095549844,0.045988277,2.5701745,1.8657835,2.490144,2.490144,3.5161636,3.5161636,-3.0575562,0,1.0982976,4.3990402,0,14,14,1,0,10,9,9.1428576,8.5316124,7.5282722,7.5246654,6.4228301,1,0,1,0,3.0309999,-3.2683599,4.576663,0,1,0,1,0,7,0,0,0,0.19586289,-0.19586289,0.53816843,1,124.25941,20.299505,15.808495,0,0,0,0,45.216946,0,0,17.742489,0,0,0,1,0.099615403,0,0,0.9003846,0,178.10991,17.742489,0,0,160.36742,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,178.10991,0,0,0,178.10991,0,5,0,0,0,0,0,3.2605841,0,0,0,47.661102,0,0,0,0,132.07884,33.326015,4.3606,0,31.059357,0,16.601746,0,132.07884,0,33.326015,23.790001,0.68007702,4.1699252,2.9572949,6.2278051,178.10991,184.59511,17.742489,0,0,0,140.06792,20.299505,17.742489,139.242,165,7,34 N#CCCCCCCCCCC,Undecanenitrile,NIST2DMolFile,4.6500001,2244-07-7,34.462654,0,0,1,2,1,0,0,0,33,0,1,12,10,36.172592,1.0961392,0,0,11,0,0,21,0,1,0,0,0,2.7305303,-2.7138426,-0.16247609,0.16391179,2.6479006,-2.5412381,-0.056449793,0.24633327,2.8192234,-2.4622703,-0.0080110393,0.29639894,2.9002995,23.617348,8,0.72727275,0,32,0,11,10,9,0.81818181,31,1,9.0710678,8.3111744,7.8639612,8.0710678,5.9142137,5.2842669,5.0606604,5.2071066,0,0,0.65927345,11,0,-0.80267441,-0.22890641,-0.048015151,2.4656899,-0.62069827,-0.11783022,0.038113493,2.6164355,-0.53352034,-0.095535748,0.045116134,2.6797652,1.8657808,2.6259024,2.6259024,4.5350471,4.5350471,-4.1006188,0,1.0982976,5.3078117,0,14,14,1,0,12,11,11.111111,10.536553,9.534318,9.5329752,8.3715715,1,0,1,0,3.915,-4.2988,5.4997172,0,1,0,1,0,9,0,0,0,0.19586289,-0.19586289,0.53816843,1,155.8764,20.299505,15.808495,0,0,0,0,76.833931,0,0,17.742489,0,0,0,1,0.084598064,0,0,0.91540194,0,209.7269,17.742489,0,0,191.98441,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,209.7269,0,0,0,209.7269,0,6,0,0,0,0,0,4.0407839,0,0,0,47.661102,0,0,0,0,169.81564,33.326015,5.2839999,0,31.059357,0,16.601746,0,169.81564,0,33.326015,23.790001,0.61674827,4.4594316,3.236392,6.7631655,209.7269,221.65005,17.742489,0,0,0,171.68491,20.299505,17.742489,167.29599,286,9,42 S=C=NCCc1ccccc1,Isothiocyanic acid phenethyl ester,DSSTox2DMolFile,5.5380001,2257-09-2,25.841137,1,1,0,0,2,0,6,0,20,0,2,11,8,29.379911,1.4689956,0,0,9,0,0,9,0,1,0,0,1,1.9854037,-2.4110839,-0.60499716,0.65824604,2.397275,-2.4108546,-0.49749354,0.76319414,2.427551,-2.1554606,-0.40928054,0.80722004,2.6570678,12.298863,3,0.27272728,6,20,2,11,3,3,0.27272728,12,0,7.9413114,6.9729233,5.3009648,6.2342043,5.4318519,3.9164441,2.7642369,3.7247448,0,0,0.7723847,8,0,-0.76616347,-0.37256554,0.072427452,2.1192551,-0.8145982,-0.24977192,0.15573841,2.2356021,-0.49970216,-0.16937713,0.22618647,2.4095767,3.1984143,2.3117535,2.3117535,2.6066861,2.6066878,-2.893841,0,4.4496431,4.8209295,4.2849838e-006,14,12.368049,1.0000572,2.5545617e-006,9.090909,5.625,3.7869823,7.0900249,4.2656655,2.800302,2.7494249,1,0,1,0,3.4089999,-2.5739801,5.104248,0,1,7,1,1,3,0,0,0,0.35324866,-0.35324866,0.45515415,0.68141186,0,15.808495,20.299505,31.384512,0,0,0,81.251015,22.275568,0,0,5.6825762,0,0,0.96784085,0.61804259,0.032159153,0.032159153,0.38195741,0,171.01909,109.20916,5.6825762,5.6825762,67.492516,0,0.5,1,0,0,0,0,1,0,0,0,1,0,176.70168,0,0,0,176.70168,0,4,1,1,0,0,1,2.3318701,0,13.945737,0,18.439579,3.185575,35.653934,0,88.215919,0,45.192028,5.0040002,0,16.78553,0,3.185575,0,107.08433,32.385315,45.192028,44.450001,0.68403846,4.4594316,2.7664804,6.5423551,176.70168,199.60521,37.067089,0,0,0,117.35902,22.275568,37.067089,163.244,182,10,46 ClCC(=O)N(CC)CC,Acetamide 2-chloro-N N-diethyl-,DougDB3DMolFile,3.5209999,2315-36-8,22.643517,1,1,0,0,1,0,0,0,21,0,1,9,6,33.709339,1.6052067,0,0,6,1,0,12,0,1,1,0,0,3.5295208,-2.5958202,-0.10769109,0.049948126,2.5196493,-2.6734066,0.040263001,0.23410282,2.4797506,-2.316565,0.095378809,0.20956054,2.7917981,16.476484,4,0.5,0,20,1,8,4,4,0.5,19,0,7.276021,6.6106758,4.6213202,4.6986704,4.2567487,3.6297371,1.767767,1.8224618,0,0,0.85900199,5,0,-0.85343575,-0.26664415,-0.11005187,2.169637,-0.97034758,-0.13502234,0.00097681605,2.1511147,-0.51659364,-0.07271158,0.037913702,2.4097679,2.2916956,4.0655575,4.0655575,1.5755932,1.5755932,-1.5471454,0,1.013963,3.7791128,0,14,14,1,0,9,4.8395061,2.8800001,8.954195,4.8114991,2.8614044,4.7870116,2,0,1,0,0.85000002,-1.07682,3.9576373,1,1,0,1,0,3,0,0,0,0.69277966,-0.69277966,0.36114147,0.46012604,58.816898,0,40.59901,18.119701,0,12.949531,0,0,0,29.581947,0,0,13.566921,0,0.84728539,0.2485047,0.078135155,0.15271463,0.7514953,0.074579462,147.11755,43.148869,13.566921,26.516451,130.48514,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,173.63402,0,0,0,173.63402,0,3,1,0,0,0,0.55555558,1.0936,0,8.3830976,23.862217,56.062592,0,0,0,0,0,105.80067,3.8648,23.862217,3.1243138,0,0,0,0,61.321377,105.80067,20.309999,0.71696228,4,2.1865892,6.014502,173.63402,160.09857,13.566921,0,0,0,147.11755,12.949531,13.566921,149.621,94,10,34 O=C(OCCC)c1ccccc1,propyl benzoate,NIST3DMolFile,3.4200001,2315-68-6,27.205517,1,1,0,0,1,0,6,0,24,0,1,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.1777313,-2.491843,-0.55867285,0.61651111,2.4683251,-2.4556584,-0.45574889,0.7139712,2.5378597,-2.2616863,-0.42427114,0.75636476,2.6991217,15.992484,3,0.25,6,24,1,12,3,4,0.33333334,17,0,8.8115549,7.1174617,6.3009648,7.1044478,5.842535,4.064714,3.3677905,4.3569369,0,0,0.74923903,8,0,-0.77308053,-0.37788734,0.06585677,2.1541336,-0.83161789,-0.23845959,0.1467371,2.2315762,-0.52350903,-0.19227701,0.16909975,2.4142301,2.4314337,3.9448006,3.9448006,2.3479557,2.3479557,-2.4118614,0,4.2135482,4.790484,0,14,14,1,0,10.083333,5.6122451,3.515625,7.4624853,4.0270343,2.4615855,2.504307,2,0,1,0,2.802,-2.2955899,4.8936043,0,1,6,1,1,3,0,0,0,0.55720675,-0.55720675,0.53075141,0.53489107,124.25941,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.82834238,0.089627296,0.089627296,0.17165764,0.91037267,0.082030334,148.52643,16.070677,16.070677,30.779177,163.23492,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,0,1,0,0,0.83333331,2.2534001,0,7.7454643,10.999887,20.926258,27.047791,0,0,88.215919,18.868406,33.326015,4.70155,34.862103,0,0,3.185575,0,107.08433,28.671722,33.326015,26.299999,0.65002245,4.5849624,2.7411814,6.8269277,179.3056,203.01665,13.566921,0,0,0,148.52643,17.212255,13.566921,164.20399,218,13,52 Brc1cc(CO)c(O)cc1,4-bromo-2-(hydroxymethyl)phenol,NIST2DMolFile,3.3399999,2316-64-5,21.64155,1,1,0,0,2,0,6,0,17,2,4,10,8,28.183899,1.6578765,0,1,7,0,0,7,0,0,2,0,0,2.42418,-2.2944813,-0.70205188,0.7281149,2.2808206,-2.1592908,-0.57823753,0.73832101,2.4609294,-2.0220258,-0.47775993,0.92183286,2.5661867,8.9424486,1,0.1,6,17,0,10,2,1,0.1,11,0,7.5604777,6.7975459,3.9391575,4.5604777,4.736382,3.6134024,2.0915873,2.8745749,0,0,1.114836,5,0,-0.78687334,-0.42157608,0.14597017,2.0382833,-0.78049093,-0.28917581,0.11167172,2.237643,-0.49481204,-0.21442306,0.31104252,2.3424306,2.4560945,5.0621638,1.954026,1.8063682,1.805915,-1.8692375,0,3.361455,4.0827394,-0.0054006479,9.2652025,14,1.0341544,0.0032284013,8.1000004,3.4082839,1.9911112,8.098465,3.4075601,1.990651,2.7596006,2,2,1,0,1.909,-1.88434,4.2506781,0,1,6,1,1,1,0,0,0,0.45431057,-0.45431057,0.46367612,0.47346345,51.88623,0,8.458519,0,22.058474,0,0,43.624847,0,0,13.566921,13.566921,0,0,0.76740044,0.46198618,0.088578947,0.23259957,0.53801382,0.14402062,117.53652,70.75869,13.566921,35.625397,82.403229,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.16191,0,0,0,153.16191,0,3,0,1,0,0,0.1,1.9134001,50.770454,0,0,0,3.185575,3.0551045,0,52.929554,0,72.123779,4.19346,0,50.770454,3.0551045,8.4290028,0,73.855812,0,45.954094,40.459999,0.72192812,4.321928,2.1862772,6.3334241,153.16191,175.79178,0,0,0,0,126.02808,0,27.133842,203.035,115,12,46 Brc1cc(C)c(O)c(C)c1,Phenol 4-bromo-2 6-dimethyl-,NIST2DMolFile,4.1599998,2374-05-2,23.933138,1,1,0,0,1,0,6,0,19,1,2,10,9,28.181297,1.4832262,0,1,8,0,0,9,0,0,1,0,0,2.5427721,-2.3273559,-0.41811305,0.50493491,2.2966022,-2.1612532,-0.19584417,0.49360192,2.4877231,-2.0400119,-0.15115543,0.72123623,2.6010954,11.128863,0,0,6,19,0,10,1,0,0,13,0,7.7236147,7.5658751,5.1547008,5.7236147,4.6090608,3.8602879,2.6547005,3.4543605,0,0,1.0253808,5,0,-0.76380432,-0.33928204,0.015086676,2.1234388,-0.76205337,-0.1161482,-0.012961567,2.3247616,-0.4846575,-0.056256022,0.24526854,2.4296892,1.1970419,3.5399511,1.7481624,2.6145978,2.6142669,-2.5202541,0,3.3611703,4.3569894,-0.0026283718,9.5791702,14,1.0184085,0.0015690054,8.1000004,2.9387755,1.75,8.098465,2.9381514,1.7495956,2.3794515,1,1,1,0,3.062,-2.4342599,4.534667,0,1,6,1,1,0,0,0,0,0.23963694,-0.23963694,0.51295459,0.79545081,97.103172,0,8.458519,0,0,0,0,43.624847,0,0,13.566921,0,0,0,1,0.35140124,0,0,0.64859873,0,162.75346,57.191769,0,0,105.56169,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,162.75346,0,0,0,162.75346,0,3,0,1,0,0,0,2.7715399,25.385227,0,0,0,6.37115,3.0551045,0,35.286369,0,117.84955,4.52808,0,25.385227,3.0551045,11.614578,0,35.286369,0,112.60612,20.23,0.72192812,4.321928,2.0634208,6.3502398,162.75346,187.23872,0,0,0,0,149.18654,0,13.566921,201.063,110,13,48 Cc1c(C)nc2c(n1)cccc2,2 3-dimethylquinoxaline,Chemidplus3DMolFile,3.25,2379-55-7,26.46793,1,1,0,0,2,0,10,0,22,0,2,12,10,29.668934,1.3485879,0,0,10,0,0,10,0,2,0,0,0,2.0104208,-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,-0.35915124,0.00071429613,2.2046685,-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,-2.5814586,0,5.2705536,4.8964157,0.013551819,14,8.8620768,1.0743858,0.0081343595,8.5917158,3.3950617,1.7013233,5.8155122,2.2061985,1.0703205,1.0691812,2,0,1,0,2.14133,-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 Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1,3 5-Di-tert-butylaniline,NIST2DMolFile,4.4400001,2380-36-1,41.076241,0,0,1,1,0,0,6,0,38,1,1,15,14,42.076351,1.1072724,0,0,14,0,0,23,0,1,0,0,0,2.748508,-2.6579809,0.02380392,0.10141302,2.6026549,-2.5638394,0.123,0.24101731,2.7079282,-2.3897715,0.099413335,0.17576282,2.878252,24.483761,0,0,6,38,0,15,2,2,0.13333334,32,0,11.853372,10.809402,10.232051,10.853372,6.6041903,5.5207257,5.2320509,6.0268402,0,0,0.67657954,6,0,-0.81412888,-0.15945624,-0.10171747,2.6651256,-1.3344115,-0.037,-0.00079916278,2.7914381,-0.52642059,-0.060586665,-0.017508611,2.9320288,0.99140435,4.0186868,1.4044784,5.2379637,5.2379637,-3.9178491,0,3.3094034,6.6281939,0,14,14,1,0,13.066667,4.1076388,3.5,10.634445,3.2897441,2.7663848,2.3323069,1,2,1,0,4.3429999,-5.1449199,6.5397682,1,1,6,1,1,2,0,0,0,0.15306836,-0.15306836,0.45343721,0.65603739,208.06769,6.6995511,0,0,0,0,0,20.225574,0,17.742489,0,0,0,0,1,0.15022857,0,0,0.84977144,0,252.73531,37.968063,0,0,214.76724,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,252.73531,0,0,0,252.73531,0,4,0,1,0,0,0,3.8638,32.897186,0,0,0,6.37115,0,0,52.929554,0,202.71283,6.8254399,0,0,0,6.37115,2.7567475,85.826744,0,199.95609,26.02,0.56650949,4.9068904,2.5282669,7.5452967,252.73531,269.2381,0,0,0,17.742489,234.99281,0,17.742489,205.345,342,21,78 O(C)c1c(O)ccc(CCO)c1,4-(2-hydroxyethyl)-2-methoxyphenol,Chemidplus3DMolFile,2.8199999,2380-78-1,26.247517,1,1,0,0,3,0,6,0,24,2,5,12,9,33.735336,1.4056391,0,0,9,0,0,12,0,0,3,0,0,2.3603652,-2.4322951,-0.67419046,0.67565584,2.4097843,-2.4638603,-0.63548982,0.63456267,2.4743896,-2.1822956,-0.49761313,0.83311456,2.6651309,15.034484,3,0.25,6,24,0,12,3,3,0.25,18,0,8.9746914,6.9489398,5.6462646,6.2675848,5.7743869,3.7437942,2.5915873,3.3745749,0,0,0.81482613,7,0,-0.79920888,-0.43088049,0.087426133,2.2207875,-0.88793999,-0.35311392,0.046125483,2.3566444,-0.5152114,-0.23496053,0.19743185,2.4885473,3.1279521,6.414299,3.3662946,1.1257886,1.1252252,-1.3170509,0,3.4274738,4.5804791,-0.010661326,8.9675341,14,1.0607952,0.0063900305,10.083333,4.8888888,2.7777777,8.1382713,3.8612704,2.1566947,2.6186721,3,2,1,0,1.155,-0.90579998,4.6153374,0,1,6,1,1,3,0,0,0,0.7529617,-0.7529617,0.248037,0.4324542,31.616989,15.808495,8.458519,66.175423,0,0,0,18.017035,0,0,13.566921,13.566921,0,2.503756,0.90530735,0.28079367,0.09469267,0.09469267,0.71920633,0,153.64339,47.654633,16.070677,16.070677,122.05943,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,0,1,0,0,0.083333336,0.93557,61.77034,0,0,20.926258,3.185575,54.252274,0,52.929554,0,10.486856,4.5448599,0,61.77034,0,13.672431,0,71.797958,20.926258,35.383869,49.689999,0.65002245,4.5849624,2.5908866,6.849225,169.71407,191.5697,2.503756,0,0,0,140.07646,0,29.637598,168.192,204,15,54 O=C(C)c1c(C)[nH]cc1C,1-(2 4-dimethyl-1H-pyrrol-3-yl)ethanone,Chemidplus3DMolFile,2.6800001,2386-25-6,23.316723,1,1,0,0,1,0,5,0,21,1,2,10,7,30.184917,1.4373771,0,0,8,0,0,11,0,1,1,0,0,2.5938849,-2.2704744,-0.12803398,0.14277181,2.3665323,-2.233108,-0.0082327211,0.25149679,2.4370461,-2.0127518,0.00060865557,0.34812868,2.656918,13.643277,1,0.1,5,21,1,10,1,1,0.1,15,0,7.7236147,6.4855986,5.5773501,6.0165076,4.6258979,3.2814744,2.5386751,3.1402991,0,0,0.75188839,4,0,-0.86791098,-0.27074632,-0.098938607,2.2037721,-0.80116767,-0.16023728,0.011794683,2.280081,-0.48432684,-0.097342677,0.055597197,2.4803686,1.8438513,5.2701297,2.4708509,1.3607025,1.3607025,-1.6500204,0,3.2989883,4.0805783,0,14,14,1,0,8.1000004,2.9387755,1.550173,5.7808251,2.0082254,1.0219101,1.16092,2,1,1,0,1.081,-0.61422998,4.1181464,0,1,5,1,1,1,0,0,0,0.53968114,-0.53968114,0.32309401,0.53975475,33.825527,85.815956,0,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.86936164,0.13063836,0.13063836,0.13063836,0.86936164,0,128.10001,19.249496,19.249496,19.249496,128.10001,0,0.5,1,0,0,0,0,1,0,0,0,1,0,147.3495,0,0,0,147.3495,0,2,1,1,0,0,1,1.8341399,0,5.6876111,16.78553,0,32.990112,0,0,17.214357,0,99.978043,4.0271201,23.862217,0,16.78553,9.1278973,0,17.214357,5.6876111,99.978043,32.860001,0.72192812,4.321928,1.9791614,6.3535538,147.3495,167.70308,13.566921,0,0,5.6825762,119.64149,8.458519,19.249496,137.18199,110,12,48 O=C(OCC=C)CC,Propionic acid allyl ester (8CI),NIST3DMolFile,2.1210001,2408-20-0,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.9043646,-2.3867581,-0.37268528,0.2751292,2.4192338,-2.3881865,-0.25873345,0.31232205,2.4668486,-2.1615622,-0.13822216,0.35507813,2.6448271,13.80607,3,0.42857143,0,17,2,7,2,4,0.5714286,15,0,6.4057775,5.0151672,4.1986704,4.6986704,3.8080604,2.5740802,1.8771567,2.3224618,0,0,0.76013976,6,0,-0.75626612,-0.38367611,-0.026857108,1.9517336,-0.84487468,-0.2703014,0.017141266,1.9803053,-0.50939703,-0.16130374,0.04456754,2.1753614,2.3926249,3.8186584,3.8186584,1.0393058,1.0393058,-1.0350049,0,1.6480737,3.137965,0,14,14,1,0,8,5.1428571,5,6.2972159,3.8894446,3.6498773,3.061584,2,0,1,0,1.322,-0.70406997,3.2628591,0,1,0,1,0,3,0,0,0,0.56300926,-0.56300926,0.48341677,0.52655244,45.216946,15.808495,0,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.78516895,0.31743309,0.11216936,0.21483105,0.68256694,0.1026617,112.49236,45.479126,16.070677,30.779177,97.792412,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.5,1.1256,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,18.868406,65.426811,3.1447001,34.862103,0,0,0,0,36.511589,28.671722,65.426811,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,114.144,76,6,28 Oc1c(C(C)(C)C)cc(C)cc1,Phenol 2-(1 1-dimethylethyl)-4-methyl-,DSSTox2DMolFile,4.3000002,2409-55-4,30.830688,1,1,0,0,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,2.6422811,-2.6298149,0.015769295,0.084042005,2.583375,-2.5339229,0.081212841,0.12787506,2.6906526,-2.3703794,0.1057,0.21000205,2.8492942,17.491312,0,0,6,28,0,12,2,1,0.083333336,22,0,9.3533716,8.1792641,7.7320509,8.3533716,5.4097023,4.2116408,3.9880338,4.8323517,0,0,0.70238084,5,0,-0.78871721,-0.20997924,-0.1322466,2.4493191,-0.76273167,-0.13275056,-0.037,2.5934012,-0.52179825,-0.054299999,-0.015688846,2.7126958,0.87201357,3.6085999,1.8126806,3.6150026,3.6146116,-2.8233323,0,3.2519777,5.1054921,-0.0027784545,9.5549879,14,1.0193123,0.0016587219,10.083333,3.3950617,2.4930749,8.1382713,2.6814377,1.9356483,1.8185223,1,1,1,0,3.4300001,-3.20298,5.1109524,0,1,6,1,1,1,0,0,0,0.22098568,-0.22098568,0.57397747,0.86108696,135.65083,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.24747783,0,0,0.75252217,0,191.5018,47.392448,0,0,144.10934,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,3,0,1,0,0,0.33333334,2.9981201,25.385227,0,0,0,6.37115,0,0,52.929554,0,138.54749,5.1543798,0,25.385227,0,11.614578,0,52.929554,0,133.30406,20.23,0.65002245,4.5849624,2.2590094,6.8908601,191.5018,210.88274,0,0,0,0,177.93488,0,13.566921,164.248,183,16,60 Oc1c(C)c(C)ccc1C,Phenol 2 3 6-trimethyl-,DSSTox2DMolFile,3.28,2416-94-6,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.5725961,-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,-0.0025321988,9.5954008,14,1.0178251,0.0015115222,8.1000004,2.9387755,1.550173,6.2298064,2.1862013,1.121933,1.3619611,1,1,1,0,2.4860001,-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 BrCCC#N,3-bromopropanenitrile,Chemidplus3DMolFile,2.5,2417-90-5,12.097172,1,1,0,0,1,0,0,0,9,0,1,5,3,15.774438,1.7527152,0,1,3,0,0,4,0,1,0,0,0,2.2644565,-2.2856805,-0.21087173,0.16508448,2.3398602,-2.26739,-0.057798021,0.51720554,2.3966854,-2.0532663,-0.0081199901,0.63002419,2.6003983,6.3228278,1,0.25,0,8,0,4,3,2,0.5,7,1,4.1213202,4.325388,1.9142135,2.1213202,2.4142137,2.4658904,0.85355341,1,0,0,1.2332318,4,0,-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 OCCCCCCc1ccccc1,Benzenehexanol,NIST2DMolFile,3.8699999,2430-16-2,33.924274,1,0,0,1,1,0,6,0,31,1,2,13,12,35.501884,1.1452221,0,0,12,0,0,18,0,0,1,0,0,1.8723069,-2.659112,-0.64940667,0.69729149,2.6048622,-2.5488672,-0.53807992,0.67736995,2.7366598,-2.4113481,-0.49986199,0.83899117,2.8541758,19.677727,6,0.46153846,6,31,0,13,7,6,0.46153846,25,0,9.355525,8.0766058,7.6293921,8.355525,6.4318519,5.0804648,4.7642369,5.7247448,0,0,0.69801164,10,0,-0.8026638,-0.39002743,0.079273045,2.4094687,-0.87371498,-0.26386139,0.13827635,2.5348632,-0.53090024,-0.21605732,0.19305076,2.65376,1.3325642,3.6622851,2.5649011,3.4688756,3.4688756,-3.3172729,0,3.0649538,5.5347662,0,14,14,1,0,11.076923,7.4081631,5.3333335,9.1026993,5.9791379,4.2390857,4.1866384,1,1,1,0,3.24,-2.9647999,5.7020636,0,1,6,1,1,6,0,0,0,0.25181174,-0.25181174,0.7231729,0.87536025,79.042473,0,0,22.058474,0,0,0,81.251015,0,0,0,13.566921,0,0,0.93075234,0.48396528,0.069247641,0.069247641,0.51603472,0,182.35196,94.817932,13.566921,13.566921,101.10094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,195.91888,0,0,0,195.91888,0,5,0,1,0,0,1,2.78177,25.385227,0,0,20.926258,3.185575,18.868406,0,88.215919,75.473625,0,5.5699801,0,25.385227,0,3.185575,0,182.55795,20.926258,0,20.23,0.6193822,4.7004399,3.0997183,7.016849,195.91888,229.4102,0,0,0,0,182.35196,0,13.566921,178.27499,314,12,54 Oc1c(-c2ccccc2)cccc1-c1ccccc1,2 6-diphenylphenol,Chemidplus3DMolFile,5.1129999,2432-11-3,41.817101,0,0,1,1,1,0,18,0,33,1,2,19,18,38.103386,1.1546481,0,0,18,0,0,14,0,0,1,0,0,1.631318,-2.2823114,-0.64846015,0.69812226,2.243834,-2.0568204,-0.53807992,0.80591482,2.4924877,-1.9332786,-0.49986199,0.85431087,2.5977819,15.304898,2,0.095238097,18,35,0,21,0,2,0.095238097,17,0,13.07914,10.452767,10.005553,12.07914,9.3601732,6.288991,6.0653839,8.7828226,0,0,0.71536291,10,0,-0.75880951,-0.3888028,0.079736501,2.418412,-0.76186568,-0.26386139,0.16445385,2.6341102,-0.42540738,-0.21605732,0.19305076,2.7450588,0.80480218,5.2682066,3.3023787,4.8303509,4.797225,-4.8000908,0,9.7779446,7.803793,-0.077840574,8.0735998,14,1.3145092,0.048311494,13.959184,6.6352043,3.1911356,9.2644558,4.2928295,2.0236061,2.0931964,1,1,1,0,5.5139999,-5.87569,7.8549452,0,1,18,1,3,2,1,0,0,0.1899561,-0.1899561,0.68837148,1,214.34459,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0,1,0.05739696,0,0,0.94260305,0,236.37003,13.566921,0,0,222.8031,0,0.5,1,0,0,0,0,1,0,0,0,1,0,236.37003,0,0,0,236.37003,0,5,0,3,0,0,0,4.7262001,25.385227,0,0,0,0,0,0,242.1037,0,5.2434282,7.8978801,0,25.385227,0,5.2434282,12.7423,229.36139,0,0,20.23,0.51875818,5.3923173,3.0315673,8.206027,236.37003,324.5863,0,0,0,0,222.8031,0,13.566921,246.30899,690,29,98 N#CCCCCCCCCCCC,Lauronitrile (8CI),DSSTox2DMolFile,4.9029999,2437-25-4,37.55624,0,0,1,2,1,0,0,0,36,0,1,13,11,39.055824,1.084884,0,0,12,0,0,23,0,1,0,0,0,2.7606642,-2.7219155,-0.16247609,0.16391179,2.6547258,-2.5486178,-0.056449793,0.24633327,2.8268561,-2.4696748,-0.0080110393,0.29639894,2.9078825,25.803761,9,0.75,0,35,0,12,11,10,0.83333331,34,1,9.7781744,9.018281,8.5710678,8.7781744,6.4142137,5.7842669,5.5606604,5.7071066,0,0,0.65842545,12,0,-0.80275607,-0.2283743,-0.048015151,2.5097144,-0.62114662,-0.11711607,0.038113479,2.6613081,-0.53426129,-0.095531002,0.044833653,2.7239335,1.8657807,2.6938267,2.6938267,5.044476,5.044476,-4.6221414,0,1.0982976,5.7621975,0,14,14,1,0,13,12,12,11.538432,10.536553,10.440622,9.3519468,1,0,1,0,4.3569999,-4.8140202,5.9609299,0,1,0,1,0,10,0,0,0,0.19586289,-0.19586289,0.53816843,1,171.68491,20.299505,15.808495,0,0,0,0,92.642426,0,0,17.742489,0,0,0,1,0.078668319,0,0,0.9213317,0,225.53539,17.742489,0,0,207.79291,0,0.5,1,0,0,0,0,1,0,0,0,1,0,225.53539,0,0,0,225.53539,0,6,0,0,0,0,0,4.4308839,0,0,0,47.661102,0,0,0,0,188.68405,33.326015,5.7456999,0,31.059357,0,16.601746,0,188.68405,0,33.326015,23.790001,0.5894835,4.5849624,3.3578677,6.9973397,225.53539,240.17754,17.742489,0,0,0,187.49339,20.299505,17.742489,181.323,364,10,46 Brc1c(O)c(Br)cc(Br)c1O,1 3-Benzenediol 2 4 6-tribromo- (9CI),NIST2DMolFile,4.0599999,2437-49-2,23.314379,0,0,2,2,2,0,6,0,14,2,4,11,9,26.283419,1.877387,0,3,6,0,0,3,0,0,2,0,0,2.6751878,-2.1381557,-0.88845968,0.86546135,2.1660936,-1.9194034,-0.59703267,1.1184337,2.4695644,-1.8099903,-0.47757727,1.2617266,2.5199234,7.149621,0,0,6,14,0,11,1,0,0,8,0,8.5938578,9.8636608,3.0773504,3.5938582,5.036581,4.9705052,1.5773503,2.1498299,0,0,1.5545548,5,0,-0.75394672,-0.4884105,0.19674246,1.919807,-0.76453257,-0.22824459,0.55387652,2.2357879,-0.42875609,-0.16413377,0.64710891,2.2943685,2.5202508,4.4947519,0.48868152,3.3664219,3.507838,-3.5748599,0,3.7458282,4.8799491,-0.63136351,6.7799335,14,1.9971323,0.5863905,9.090909,3.1640625,1.6,13.865206,5.0330849,2.6398971,6.344069,2,2,1,0,3.7130001,-3.9321499,5.1327529,0,1,6,1,1,0,0,0,0,0.51599169,-0.51599169,0.2813555,0.36598557,15.808495,6.7566237,16.917038,0,0,0,0,130.87454,0,0,27.133842,0,0,0,1,0.80008078,0,0,0.19991922,0,197.49054,158.00839,0,0,39.482159,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,197.49054,0,0,0,197.49054,0,3,0,1,0,0,1,3.3852999,50.770454,0,0,0,0,9.1653137,0,17.643185,0,148.34914,5.2871599,0,50.770454,9.1653137,10.486856,0,17.643185,0,137.86227,40.459999,0.68403846,4.4594316,2.1073608,6.6431947,197.49054,221.14111,0,0,0,0,170.3567,0,27.133842,346.79999,140,17,54 Clc1c(C(=O)N)ccc(Cl)c1,Benzamide 2 4-dichloro-,DSSTox2DMolFile,2.6400001,2447-79-2,21.915964,1,1,0,0,1,0,6,0,16,1,2,11,8,30.738874,1.9211797,0,0,7,2,0,5,0,1,1,0,0,2.4838595,-2.1754446,-0.6601494,0.68713087,2.200222,-2.455833,-0.42804864,0.92076617,2.3360686,-1.8494307,-0.39271718,0.95992565,2.5248284,6.6040349,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.9854364,3.7320509,4.4307213,5.1090608,3.6147265,1.9880339,2.7996597,0,0,1.0029771,6,0,-0.81664968,-0.39845008,0.06104527,1.9892386,-1.3703117,-0.21026412,0.34061027,2.1371875,-0.42848951,-0.1608153,0.41566449,2.3086824,2.4956336,5.5505228,1.1501025,2.487783,2.487783,-2.7682114,0,4.7416205,4.4593167,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.2253923,3.2217119,1.9625297,2.4090769,2,2,1,0,2.0680001,-3.1055801,4.5399904,0,1,6,1,1,1,0,0,0,0.5303157,-0.5303157,0.56112164,0.49707574,47.425484,11.248033,0,0,0,12.949531,0,0,59.163895,17.742489,0,0,13.566921,0,0.83641547,0.55814523,0.083696648,0.1635845,0.44185477,0.07988786,135.5799,90.473305,13.566921,26.516451,71.623047,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,162.09634,0,0,0,162.09634,0,3,0,1,0,0,0.81818181,2.0922999,32.897186,5.2587838,0,0,27.047791,0,7.0012131,52.929554,0,78.297287,4.4979901,23.862217,0,0,10.186788,32.897186,52.929554,5.2587838,78.297287,43.09,0.68403846,4.4594316,2.3280098,6.6127062,162.09634,184.43988,13.566921,0,0,17.742489,117.83741,12.949531,31.30941,190.02899,150,14,52 O=C(Cc1ccccc1)c1ccc(O)cc1,Benzyl 4-hydroxyphenyl ketone,NIST2DMolFile,4.0700002,2491-32-9,34.245518,1,1,0,0,2,0,12,0,28,1,3,16,13,36.283421,1.2958364,0,0,14,0,0,12,0,0,2,0,0,1.7299448,-2.3216629,-0.64933139,0.69735646,2.3538623,-2.3151717,-0.53807992,0.80591482,2.4014556,-2.0357885,-0.49986199,0.85431087,2.6428759,14.076484,3,0.17647059,12,29,1,17,2,3,0.17647059,16,0,11.380469,8.7587214,7.9032593,9.3804693,7.7540202,5.1168885,4.6891575,6.5993195,0,0,0.75372249,10,0,-0.76549882,-0.38992739,0.083192565,2.2954228,-0.81822246,-0.26386139,0.16445385,2.409297,-0.45785645,-0.21605732,0.19305076,2.5882523,2.4936137,5.820116,3.8645449,3.1981871,3.1378784,-3.3711579,0,7.2355175,6.334466,-0.17020811,7.6879888,14,1.5780913,0.11123262,12.456747,6.0743804,3.7692308,8.4477739,4.0011735,2.4287112,2.1125631,2,1,1,0,3.201,-3.1572101,6.407515,0,1,12,1,2,3,0,0,0,0.50369751,-0.50369751,0.35222486,0.57769203,65.44252,15.808495,8.458519,8.458519,0,0,0,81.251015,0,0,13.566921,0,13.566921,0,0.93431747,0.5247317,0.065682545,0.065682545,0.4752683,0,192.98599,108.38486,13.566921,13.566921,98.168053,0,0.5,1,0,0,0,0,1,0,0,0,1,0,206.5529,0,0,0,206.5529,0,5,1,2,0,0,0.8125,2.81757,25.385227,5.6876111,0,0,30.233366,18.868406,0,158.78867,0,5.2434282,6.2583299,23.862217,25.385227,0,11.614578,0,177.65706,5.6876111,0,37.299999,0.56510133,5.0874629,3.0498993,7.6694798,206.5529,265.5513,13.566921,0,0,0,170.96054,8.458519,27.133842,212.248,477,20,78 O=C(OCc1ccccc1)C=C,2-Propenoic acid phenylmethyl ester,NIST2DMolFile,4.3499999,2495-35-4,25.871929,1,1,0,0,1,0,6,0,22,0,1,12,9,29.668934,1.3485879,0,0,10,0,0,10,0,0,2,0,0,2.0686889,-2.3080297,-0.64288676,0.6335187,2.2982805,-2.2050464,-0.53807992,0.68631792,2.4256458,-2.033659,-0.4607518,0.80700326,2.5731287,13.80607,3,0.25,6,22,2,12,2,4,0.33333334,14,0,8.8115549,6.6948118,5.878315,7.1044478,5.8256984,3.6580839,2.9611604,4.3400998,0,0,0.74923903,8,0,-0.75364643,-0.40709132,0.079449371,2.0966783,-0.82746464,-0.26386139,0.13859139,2.2259231,-0.47670409,-0.21605732,0.19305076,2.3781927,2.4121442,4.2957387,4.2957387,2.3555624,2.3555624,-2.4064143,0,4.9212413,4.7156758,0,14,14,1,0,10.083333,5.6122451,4,6.9079466,3.6962118,2.5531836,2.1277695,2,0,1,0,2.5090001,-2.26284,4.8361945,0,1,6,1,1,3,0,0,0,0.556454,-0.556454,0.53233683,0.52678072,31.616989,15.808495,0,22.058474,0,14.708499,0,79.042473,0,0,0,0,16.070677,0,0.82834238,0.53045273,0.089627296,0.17165764,0.46954727,0.082030334,148.52643,95.113152,16.070677,30.779177,84.192459,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,0,1,0,0,0.66666669,2.1822,0,7.7454643,34.862103,0,3.185575,0,0,105.85911,0,53.027054,4.664,34.862103,0,0,3.185575,0,126.78536,7.7454643,32.100792,26.299999,0.65002245,4.5849624,2.786916,6.8152671,179.3056,203.01665,13.566921,0,0,0,148.52643,17.212255,13.566921,162.188,226,12,52 O=C(OCc1ccccc1)C(=C)C,2-Propenoic acid 2-methyl- phenylmethyl ester,DSSTox2DMolFile,3.6500001,2495-37-6,28.965515,1,1,0,0,1,0,6,0,25,0,1,13,10,33.023106,1.3209243,0,0,11,0,0,12,0,0,2,0,0,2.11761,-2.3276484,-0.51828158,0.58214951,2.3300991,-2.2477109,-0.41814792,0.67955512,2.4374702,-2.0581021,-0.39094231,0.71579099,2.5998509,15.992484,3,0.23076923,6,25,2,13,2,4,0.30769232,17,0,9.681798,7.6174617,6.8009648,7.9746914,6.1983771,4.064714,3.3677905,4.7127786,0,0,0.74079597,8,0,-0.7539773,-0.38948825,0.058928974,2.1587744,-0.82744473,-0.26386139,0.13838214,2.2784853,-0.48172629,-0.18030806,0.15786652,2.4336798,2.4304862,4.5103936,4.5103936,2.5655446,2.5655446,-2.6417105,0,4.9212255,5.1700592,0,14,14,1,0,11.076923,5.671875,4.1522493,7.8401842,3.88572,2.7662737,2.3434429,2,0,1,0,2.553,-2.2797899,5.2759066,0,1,6,1,1,3,0,0,0,0.55704546,-0.55704546,0.52427149,0.52664828,63.233978,0,0,22.058474,0,14.708499,0,79.042473,0,0,0,0,16.070677,0,0.84225035,0.4874745,0.082365535,0.15774962,0.5125255,0.075384088,164.33493,95.113152,16.070677,30.779177,100.00095,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,4,0,1,0,0,0.61538464,2.5723,0,7.7454643,34.862103,0,3.185575,3.185575,0,88.215919,0,86.353065,5.1257,34.862103,0,0,6.37115,0,109.14218,7.7454643,65.426811,26.299999,0.6193822,4.7004399,2.8430121,7.0558829,195.11411,221.54413,13.566921,0,0,0,164.33493,17.212255,13.566921,176.215,280,14,58 O=C(/C=C/C)CC,(E)-hex-4-en-3-one,NIH3DMolFile,3.9200001,2497-21-4,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.9226933,-2.3797822,-0.3344399,0.25599986,2.3968444,-2.3168941,-0.24342804,0.27499226,2.4787483,-2.1431887,-0.16289455,0.40831509,2.6482675,11.89007,2,0.33333334,0,16,2,6,2,2,0.33333334,14,0,5.6986704,4.7700558,4.3618073,4.6986704,3.3080604,2.464143,2.2600188,2.73071,0,0,0.6976012,5,0,-0.75541657,-0.29798082,-0.041156154,1.9483917,-0.8081764,-0.18062523,-0.017480103,2.0290484,-0.50937897,-0.14427237,0.086250357,2.196763,1.6935661,2.6721387,2.6721387,1.6132221,1.6132221,-1.3214315,0,1.6112789,2.9529276,0,14,14,1,0,7,4.1666665,3.8399999,5.2939663,2.9789441,2.5749915,2.2529185,1,0,1,0,1.216,-0.95765001,3.0941272,0,1,1,1,0,2,0,0,0,0.31420994,-0.31420994,0.54996049,0.92724109,74.625397,15.808495,0,8.458519,0,0,0,15.808495,0,0,0,0,13.566921,0,0.89422977,0.22901624,0.10577026,0.10577026,0.77098376,0,114.7009,29.375416,13.566921,13.566921,98.89241,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.5416,0,5.6876111,23.862217,0,0,0,0,35.286369,18.868406,66.652031,3.0112,23.862217,0,0,0,0,54.154774,5.6876111,66.652031,17.07,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,13.566921,0,0,0,106.24239,8.458519,13.566921,98.144997,50,5,24 O=C(OCCCCCCC)C=C,2-Propenoic acid heptyl ester,DougDB3DMolFile,4.0900002,2499-58-3,31.206274,1,0,0,1,1,0,0,0,30,0,1,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,2.9113936,-2.674861,-0.35801861,0.24454959,2.6175163,-2.5444522,-0.2464776,0.28891408,2.7689834,-2.4277425,-0.11784884,0.33186936,2.8646529,22.551725,7,0.63636363,0,29,2,11,7,8,0.72727275,27,0,9.2342043,7.8435946,7.0270977,7.5270977,5.8080606,4.6009536,3.9040303,4.3224621,0,0,0.72085333,10,0,-0.80056834,-0.38407445,-0.038242634,2.3460445,-0.844181,-0.27409974,0.0071382513,2.4609089,-0.53164208,-0.16078752,0.038447686,2.561146,2.43571,3.8347721,3.8347721,3.2397623,3.2397623,-2.6689334,0,1.8564899,4.9834919,0,14,14,1,0,12,9.090909,9,10.30485,7.6888099,7.5211878,6.6026688,2,0,1,0,3.444,-3.0848,5.1227407,0,1,0,1,0,7,0,0,0,0.55720276,-0.55720276,0.53106004,0.53489202,137.85938,15.808495,0,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.85095227,0.077822022,0.077822022,0.14904772,0.92217797,0.071225695,175.72633,16.070677,16.070677,30.779177,190.43484,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,5,0,0,0,0,0.75,2.6860001,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,94.342026,65.426811,4.9914999,34.862103,0,0,0,0,111.98521,28.671722,65.426811,26.299999,0.61674827,4.4594316,3.1223855,6.7770391,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,170.252,270,10,44 O=C(OCCCCCC)C=C,2-Propenoic acid hexyl ester,DSSTox2DMolFile,3.74,2499-95-8,28.112688,1,0,0,1,1,0,0,0,27,0,1,11,8,33.852638,1.2538013,0,0,9,0,0,16,0,0,2,0,0,2.9074979,-2.651145,-0.35802335,0.24455044,2.5984609,-2.533509,-0.2464941,0.28891414,2.7411368,-2.4065151,-0.11784924,0.3318767,2.8428919,20.365313,6,0.60000002,0,26,2,10,6,7,0.69999999,24,0,8.5270977,7.1364875,6.3199911,6.8199911,5.3080606,4.1009536,3.4040303,3.8224618,0,0,0.72783881,9,0,-0.79815716,-0.384197,-0.038242511,2.2754703,-0.84417808,-0.27501589,0.0071382546,2.3803926,-0.53128344,-0.16080865,0.038457099,2.4907131,2.4357419,3.767664,3.767664,2.7301004,2.7301004,-2.1472473,0,1.85649,4.5291061,0,14,14,1,0,11,8.1000004,7.9012346,9.3034601,6.724452,6.451086,5.6873336,2,0,1,0,3.0020001,-2.5695801,4.6585193,0,1,0,1,0,6,0,0,0,0.55720276,-0.55720276,0.53106004,0.53489202,122.05088,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.83859646,0.084273353,0.084273353,0.16140355,0.91572666,0.077130198,159.91785,16.070677,16.070677,30.779177,174.62634,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.69702,0,0,0,190.69702,0,5,0,0,0,0,0.72727275,2.2959001,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,75.473625,65.426811,4.5297999,34.862103,0,0,0,0,93.116806,28.671722,65.426811,26.299999,0.64681429,4.321928,2.9723837,6.5256462,190.69702,192.48355,13.566921,0,0,0,159.91785,17.212255,13.566921,156.22499,206,9,40 OCCCCCN,5-Aminopentan-1-ol,NIST2DMolFile,1.235,2508-29-4,19.37031,1,0,0,1,2,0,0,0,20,2,4,7,5,26.723206,1.3361603,0,0,5,0,0,13,0,1,1,0,0,2.4474728,-2.635143,-0.45296657,0.53644055,2.5799336,-2.6794901,-0.3998515,0.45985121,2.665756,-2.38729,-0.35282525,0.59441769,2.8247981,13.551691,4,0.66666669,0,19,0,6,6,4,0.66666669,19,0,5.5355339,4.5600977,3.5355339,3.5355339,3.4142137,2.7244761,2,2,0,0,0.76604795,6,0,-0.84146142,-0.31483337,0.086258739,2.1585321,-1.3632598,-0.22345865,0.036033738,2.2126074,-0.52889043,-0.19171901,0.14076845,2.370075,3.3935809,3.2136726,1.4092005,-2.8699238,0.25337133,-0.23652433,0,0,2.9537866,0.99925488,14,3.8725402,1.0061297,4.293571,7,6,6,7,6,6,6,2,3,1,0,0.0060000001,0.31533,3.0370827,0,1,0,1,0,4,0,0,0,0.35181332,-0.35181332,0.5176155,0.62654251,47.425484,0,20.299505,22.058474,0,0,0,0,0,17.742489,0,13.566921,0,0,0.8879627,0.25855699,0.11203732,0.11203732,0.74144298,0,107.52596,31.30941,13.566921,13.566921,89.783463,0,0.5,1,0,0,0,0,1,0,0,0,1,0,121.09287,0,0,0,121.09287,0,3,0,0,0,0,1,0.1077,58.282413,0,0,39.365837,0,0,0,0,56.605217,0,2.99912,0,25.385227,0,0,32.897186,56.605217,39.365837,0,46.25,0.80309099,3.5849626,2.398303,5.1689868,121.09287,117.56574,0,0,0,0,89.783463,0,31.30941,103.165,56,4,22 O=C(OCC)c1ncccc1,ethyl pyridine-2-carboxylate,NIST2DMolFile,2.0799999,2524-52-9,22.785137,1,1,0,0,2,0,6,0,20,0,2,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2402437,-2.3671532,-0.48290184,0.50824422,2.3633018,-2.3871834,-0.40680492,0.58262444,2.3657365,-2.1435802,-0.33024305,0.66595691,2.5884168,14.032863,2,0.18181819,6,20,1,11,2,3,0.27272728,13,0,8.1044483,6.2802181,5.0165076,5.6902347,5.342535,3.424511,2.2457819,2.9486885,0,0,0.79664409,7,0,-0.76047039,-0.36877373,0.020649137,2.0292442,-0.83237547,-0.24468987,0.0901758,2.0643079,-0.51354069,-0.17428662,0.13721451,2.285929,4.2727742,4.1264415,4.1264415,1.4875411,1.4875482,-1.9183136,0,4.2136197,4.2136531,1.67301e-005,14,11.776494,1.0002007,9.97398e-006,9.090909,4.7928996,2.8444445,6.4386897,3.2627118,1.868131,1.9097807,3,0,1,0,0.917,-0.98860002,4.2872372,0,1,6,1,1,2,0,0,0,0.79285687,-0.79285687,0.39553189,0.37448713,76.833931,20.299505,6.6995511,22.058474,0,0,14.708499,0,0,0,0,5.6825762,16.070677,0,0.77541715,0.1339872,0.1339872,0.22458288,0.86601281,0.090595677,125.89146,21.753254,21.753254,36.461754,140.59996,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,162.35321,0,0,0,162.35321,0,4,0,1,0,0,0.72727275,1.2582999,0,24.530994,10.999887,20.926258,26.618963,0,0,70.143913,0,33.326015,4.0193501,34.862103,16.78553,0,2.7567475,0,70.143913,28.671722,33.326015,39.189999,0.68403846,4.4594316,2.5454869,6.5837879,162.35321,178.36446,19.249496,0,0,0,125.89146,17.212255,19.249496,151.16499,164,12,48 Clc1c([N+](=O)[O-])cc([N+](=O)[O-])cn1,Pyridine 2-chloro-3 5-dinitro-,DougDB3DMolFile,5.6399999,2578-45-2,18.821587,1,1,0,0,1,0,6,0,15,0,1,13,7,32.238831,2.1492555,0,0,5,1,0,2,0,3,4,0,0,2.5624354,-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 O=[N+]([O-])c1c(C)cc(O)cc1,Phenol 3-methyl-4-nitro-,DougDB3DMolFile,4.73,2581-34-2,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4838595,-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 BrCCCC(=O)O,Butanoic acid 4-bromo-,NIST2DMolFile,2.2290001,2623-87-2,16.361551,1,1,0,0,2,0,0,0,14,2,4,7,4,23.651484,1.6893917,0,1,4,0,0,7,0,0,2,0,0,2.7140133,-2.470571,-0.3601284,0.3110787,2.5004594,-2.4375229,-0.27711841,0.50608641,2.5632071,-2.2362728,-0.16737263,0.59535736,2.7472842,9.9004488,3,0.5,0,13,1,6,4,3,0.5,12,0,5.6986704,5.4407434,2.6213202,2.6986706,3.2700555,3.1700144,1.3535534,1.4082483,0,0,1.2475924,5,0,-0.74762315,-0.37211466,0.018187068,1.9286406,-0.87262821,-0.24503548,0.18095875,2.0017595,-0.51037729,-0.17431659,0.26283601,2.1735313,2.6042705,5.0872211,2.2717841,0.91482532,0.98592639,-1.0225476,0,0.95451158,2.9058921,-0.9912042,4.9481111,14,1.0516829,2.8219359,7,4.1666665,6,8.7224026,5.403821,8.1256399,6.7334714,2,1,1,0,1.085,-0.76359999,3.0881152,1,1,0,1,0,3,0,0,0,0.49168086,-0.49168086,0.61319315,0.53204596,15.808495,31.660658,0,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.78730106,0.53227502,0.10205577,0.21269895,0.46772501,0.11064318,104.66092,70.75869,13.566921,28.275419,62.17765,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.93634,0,0,0,132.93634,0,3,1,0,0,0,0,1.2460999,0,7.7454643,23.862217,44.123161,0,0,0,0,37.736813,45.954094,3.06638,23.862217,0,25.385227,0,0,37.736813,26.483398,45.954094,37.299999,0.80309099,3.5849626,2.2125823,5.195847,132.93634,128.20374,0,0,0,0,91.094002,14.708499,27.133842,167.002,52,4,24 S=C=NCCCc1ccccc1,3-Phenylpropyl isothiocyanate,DSSTox2DMolFile,5.5380001,2627-27-2,28.934723,1,0,0,1,2,0,6,0,23,0,2,12,9,32.768898,1.4247346,0,0,10,0,0,11,0,1,0,0,1,1.9252495,-2.5122802,-0.60499239,0.65815026,2.4881217,-2.4649868,-0.497437,0.76308358,2.5491548,-2.2658126,-0.40755469,0.80700034,2.7383711,14.485277,4,0.33333334,6,23,2,12,4,4,0.33333334,15,0,8.6484184,7.6800303,6.0080719,6.9413114,5.9318519,4.4164438,3.2642369,4.2247448,0,0,0.76184368,9,0,-0.77315736,-0.37263468,0.072415084,2.2135901,-0.78216881,-0.24976502,0.15572944,2.3330061,-0.51699811,-0.16928904,0.22285034,2.4902716,3.2099972,2.4731417,2.4731417,2.8335893,2.8335917,-3.2003741,0,4.4496441,5.2753153,5.6837962e-006,14,12.245359,1.0000744,3.3884885e-006,10.083333,6.5088758,4.5918369,8.0459042,5.0762901,3.5170827,3.4036119,1,0,1,0,3.8510001,-2.7757499,5.57335,0,1,7,1,1,4,0,0,0,0.35571066,-0.35571066,0.45200348,0.67767656,31.616989,0,20.299505,31.384512,0,0,0,81.251015,22.275568,0,0,5.6825762,0,0,0.97048169,0.56729037,0.029518317,0.029518317,0.43270966,0,186.82759,109.20916,5.6825762,5.6825762,83.30101,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,192.51016,0,0,0,192.51016,0,5,1,1,0,0,0.5,2.7219701,0,13.945737,0,18.439579,3.185575,35.653934,0,88.215919,18.868406,45.192028,5.4657001,0,16.78553,0,3.185575,0,125.95274,32.385315,45.192028,44.450001,0.65002245,4.5849624,2.9428062,6.7890425,192.51016,218.13268,37.067089,0,0,0,133.16751,22.275568,37.067089,177.271,242,11,50 Ic1c(O)c(C=O)cc(I)c1,3 5-Diiodosalicylaldehyde,NIST2DMolFile,5.3400002,2631-77-8,27.291172,0,0,1,1,2,0,6,0,15,1,3,11,8,26.951874,1.7967917,0,0,7,0,0,4,2,0,2,0,0,2.5612757,-2.1506584,-0.65997976,0.67081922,2.1830714,-2.0518057,-0.40568414,1.0525942,2.350081,-1.8159442,-0.21331686,1.3067679,2.5880959,12.510828,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,9.6584387,3.7320509,4.4307213,5.1470656,4.9381475,1.9433757,2.7079082,0,0,1.7212977,5,0,-0.7524156,-0.41502848,0.090817653,1.9666218,-0.7743966,-0.22958645,0.45640859,2.1536005,-0.42623085,-0.13350666,0.62375206,2.4050422,2.8986259,3.5129688,1.5959914,3.5026193,3.5236425,-4.1143641,0,4.5913491,5.7110162,-0.81732279,6.3492908,14,1.6104413,1.0139282,9.090909,3.5999999,1.9753087,12.120185,4.942627,2.7825453,5.4459591,2,1,1,0,3.9749999,-3.01208,6.0609546,0,1,6,1,1,1,0,0,0,0.55534166,-0.55534166,0.42539701,0.50972766,34.657082,5.2486334,8.458519,0,22.058474,0,0,93.980026,0,0,13.566921,0,13.566921,0,0.81400216,0.63232762,0.070832007,0.18599787,0.36767238,0.11516586,155.91118,121.11387,13.566921,35.625397,70.422714,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,191.53658,0,0,0,191.53658,0,3,1,1,0,0,0,2.4138999,25.385227,0,23.464506,0,27.047791,0,0,35.286369,0,118.80744,5.8928299,23.862217,25.385227,3.3192859,8.4290028,0,35.286369,0,133.70924,37.299999,0.68403846,4.4594316,2.2090006,6.6298118,191.53658,214.88611,13.566921,0,0,0,142.34427,22.058474,27.133842,373.91501,146,15,52 Clc1c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])cc1Cl,Benzene 1 2 4-trichloro-3 5-dinitro-,NIH3DMolFile,5.5999999,2678-21-9,23.174793,0,0,1,1,0,0,6,0,16,0,0,15,11,33.735336,2.1084585,0,0,6,3,0,1,0,2,4,0,0,2.8712728,-2.0506599,-0.62431169,0.60264033,2.316016,-1.9904891,-0.1617246,1.0212986,2.4523034,-1.8499863,-0.17316206,1.0527359,2.5182645,4.8652072,2,0.13333334,6,16,2,15,1,2,0.13333334,8,0,11.748559,9.0064507,3.0773504,3.5938582,6.8579483,4.4557009,1.5773503,2.1498299,0,0,1.2204243,6,0,-0.67585969,-0.41828877,0.0087228073,2.1029391,-0.81282222,-0.1265,0.41650105,2.2682431,-0.49522495,-0.019400701,0.48881069,2.34126,6.2894149,0.91010243,0.91010243,4.6400108,4.6400108,-4.933476,0,6.1126184,5.2960329,0,14,14,1,0,13.066667,4.8884296,2.5714285,12.815452,4.7874303,2.5152984,4.0902052,6,0,1,0,3.5810001,-5.16821,5.0778422,1,1,6,1,1,2,0,0,0,1.2583683,-1.2583683,0.25065491,0.20524432,0,28.38431,4.5197463,4.5197463,0,0,13.399102,0,88.745842,0,0,0,67.862099,0,0.60824919,0.75498867,0.32715529,0.39175081,0.24501131,0.064595513,126.16964,156.60794,67.862099,81.2612,50.822903,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,207.43085,0,0,0,207.43085,0,4,1,1,0,0,0,3.4632001,0,14.171232,0,101.87002,0,0,10.50182,17.643185,0,122.95943,5.4780798,14.171232,0,101.87002,10.50182,5.513495,17.643185,0,117.44593,91.639999,0.56650949,4.9068904,2.4698462,7.5603833,207.43085,221.59097,0,0,0,0,139.56874,67.862099,0,271.44299,332,25,74 O=C(N(C)C)C=C,2-Propenamide N N-dimethyl-,DougDB3DMolFile,1.7640001,2680-03-7,16.703136,1,1,0,0,1,0,0,0,16,0,1,7,4,23.861034,1.4913146,0,0,5,0,0,9,0,1,1,0,0,3.2331378,-2.4545531,-0.22972184,0.053642932,2.3515611,-2.5601869,-0.14803272,0.123,2.2547092,-2.1582651,0.071830831,0.1057,2.6403227,12.776863,2,0.33333334,0,15,2,6,2,2,0.33333334,13,0,5.8618073,4.6399188,3.784457,4.2844572,3.1807392,2.0190816,0.69692343,1.115355,0,0,0.73420703,4,0,-0.85460067,-0.41017509,-0.10635707,1.905279,-0.96262354,-0.3005856,-0.037,1.8620883,-0.49905115,-0.11781289,-0.054299999,2.1626153,2.0241103,3.9953713,3.9953713,0.89992082,0.89992082,-0.89174688,0,1.9103222,2.8706255,0,14,14,1,0,7,3.0612245,2.6666667,4.8371134,1.9609669,1.5653218,1.35506,2,0,1,0,0.27599999,-0.15335,2.9185851,0,1,0,1,0,1,0,0,0,0.57968187,-0.57968187,0.44379282,0.53885221,29.408449,15.808495,67.79892,0,0,12.949531,0,0,0,0,0,0,13.566921,0,0.80996192,0.097231388,0.097231388,0.19003807,0.90276861,0.092806682,113.01587,13.566921,13.566921,26.516451,125.9654,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,139.53232,0,0,0,139.53232,0,2,0,0,0,0,0.5714286,0.2606,0,8.3830976,23.862217,0,0,65.794373,0,17.643185,0,32.100792,2.8891001,23.862217,3.1243138,0,0,0,17.643185,5.2587838,97.895172,20.309999,0.80309099,3.5849626,1.8841729,5.2511854,139.53232,122.66431,13.566921,0,0,0,113.01587,12.949531,13.566921,99.132996,46,6,26 Clc1c(N)c([N+](=O)[O-])cc(Cl)c1,2 4-Dichloro-6-nitroaniline,NIST2DMolFile,4.2600002,2683-43-4,21.391172,1,1,0,0,0,0,6,0,16,1,1,12,9,34.490227,2.1556392,0,0,6,2,0,4,0,2,2,0,0,2.6393769,-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 Ic1oc(C=O)cc1,2-Furaldehyde 5-iodo- (6CI 7CI 8CI),Smiles,3.3299999,2689-65-8,17.754379,1,1,0,0,1,0,5,0,11,0,1,8,3,19.68922,1.789929,0,0,5,0,0,3,1,0,2,0,0,2.2840581,-1.8777117,-0.5611828,0.63065541,2.1338456,-1.9034284,-0.34728283,0.81759447,2.2252705,-1.6149318,-0.27286446,0.93347561,2.4752262,9.7436209,1,0.125,5,11,1,8,1,1,0.125,5,0,5.9831276,6.0840101,2.7320509,3.2760208,3.8256986,3.1110406,1.1993587,1.7247449,0,0,1.5007781,5,0,-0.81244868,-0.38075906,0.08621259,1.7773216,-0.7728371,-0.21603478,0.25720349,1.9022269,-0.41557568,-0.16650501,0.358711,2.1513286,2.1656146,1.6485206,1.6485206,2.496062,2.496062,-2.7125041,0,3.4496994,3.7023046,0,14,14,1,0,6.125,2.52,1.4876033,6.7456093,2.8175614,1.685209,2.375771,2,0,1,0,1.95,-2.4453399,3.9264998,0,1,5,1,1,1,0,0,0,0.72443604,-0.72443604,0.37466133,0.61368662,31.616989,0,0,17.748592,0,22.058474,0,46.990013,0,0,0,0,13.566921,2.503756,0.71647972,0.4689059,0.11949814,0.28352025,0.53109413,0.16402213,96.355598,63.060692,16.070677,38.12915,71.424057,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.48474,0,0,0,134.48474,0,3,1,1,0,0,0.25,1.6967,0,0,24.06811,0,29.311037,9.5073462,0,35.286369,0,56.782009,3.6812501,33.369564,0,3.922889,5.4488211,0,35.286369,0,76.927231,30.209999,0.8112781,4,2.0400712,5.6417408,134.48474,145.89566,13.566921,0,0,0,78.607002,42.310825,13.566921,221.981,63,6,36 N#C/C(/C#N)=C\c1ccccc1,Propanedinitrile (phenylmethylene)- (9CI),NIST2DMolFile,3.6400001,2700-22-3,23.800758,1,1,0,0,2,0,6,0,18,0,2,12,8,24.329594,1.3516442,0,0,10,0,0,6,0,2,0,0,0,2.2163363,-2.1867342,-0.64054447,0.61657095,2.1438043,-2.0053282,-0.54838562,0.71707273,2.3202834,-1.8486694,-0.42311174,0.85888803,2.484973,7.8792419,1,0.083333336,6,18,1,12,0,3,0.25,9,2,8.8115549,6.3585286,5.4641018,6.8115549,5.8637033,3.4352474,2.9880338,4.4494896,0,0,0.72262067,7,0,-0.75381637,-0.43474427,0.13039866,2.0075467,-0.58398741,-0.29623652,0.20727497,2.1628973,-0.4021157,-0.20608377,0.28134167,2.3228874,3.3379393,2.286459,2.286459,2.9994905,2.9994905,-3.35446,0,6.5336213,4.7263474,0,14,14,1,0,10.083333,5.6122451,3.515625,5.625,2.9387755,1.75,1.3775511,2,0,1,0,1.6160001,-2.6285901,4.8261037,0,1,7,1,1,3,0,0,0,0.38026077,-0.38026077,0.35887817,0.5,97.059509,0,42.807552,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.20236422,0,0,0.79763579,0,175.35204,35.484978,0,0,139.86707,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,175.35204,0,0,0,175.35204,0,4,0,1,0,0,0.91666669,2.1171679,0,0,0,95.322205,3.185575,3.185575,0,88.215919,17.643185,0,4.5644999,0,62.118713,0,39.574642,0,88.215919,17.643185,0,47.580002,0.65002245,4.5849624,2.6552029,6.8411775,175.35204,204.98169,35.484978,0,0,0,99.268044,40.59901,35.484978,154.172,214,13,52 NCCc1ncccc1,2-pyridin-2-ylethanamine,DSSTox2DMolFile,2.26,2706-56-1,21.187929,1,1,0,0,2,0,6,0,19,1,3,9,7,25.839857,1.3599925,0,0,7,0,0,10,0,2,0,0,0,2.1212187,-2.4646144,-0.53113234,0.59919035,2.4150026,-2.6666653,-0.43989906,0.68970001,2.372654,-2.2020957,-0.40391207,0.72802979,2.6724732,11.59207,2,0.22222222,6,19,0,9,3,2,0.22222222,13,0,6.5270977,5.2481785,4.2236147,4.8199911,4.4318519,3.0322826,2.1422286,2.8164966,0,0,0.73769051,6,0,-0.8382796,-0.34863326,0.065348923,2.0793972,-1.3632472,-0.25377825,0.1406137,2.1252749,-0.50849617,-0.18286219,0.1607582,2.3449244,4.1413832,3.0906587,2.2701945,-1.3508976,0.87860966,-1.2758911,0,3.0630121,3.7463422,1.0523634,14,4.7975569,1.304898,3.0628366,7.1111112,3.9200001,2.3801653,5.2061558,2.7422142,1.5922036,1.5862662,2,2,1,0,-0.021,-0.00605,3.8005052,0,1,6,1,1,2,0,0,0,0.37906545,-0.37906545,0.30494002,0.65451103,47.425484,42.807552,20.299505,0,0,0,0,0,0,17.742489,0,5.6825762,0,0,0.95757931,0.17486924,0.042420704,0.042420704,0.82513076,0,128.27502,23.425066,5.6825762,5.6825762,110.53254,0,0.5,1,0,0,0,0,1,0,0,0,1,0,133.95761,0,0,0,133.95761,0,3,0,1,0,0,0.77777779,0.58276999,32.897186,16.78553,0,18.439579,2.7567475,18.868406,0,70.143913,0,0,3.6995399,0,16.78553,0,2.7567475,32.897186,89.012314,18.439579,0,38.91,0.7642045,4.1699252,2.3334491,5.9761019,133.95761,151.94855,5.6825762,0,0,0,110.53254,0,23.425066,122.171,94,8,38 OCCC(C)c1ccccc1,Benzenepropanol gamma-methyl-,NIST3DMolFile,3.01,2722-36-3,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.2304666,-2.6000957,-0.64935887,0.69733292,2.5639169,-2.5209732,-0.53807992,0.6674844,2.6766267,-2.3498721,-0.49986199,0.83608884,2.8172102,15.304898,3,0.27272728,6,25,0,11,4,3,0.27272728,19,0,8.1044483,6.8255286,6.378315,7.1044478,5.342535,4.0011849,3.6849573,4.6354284,1,1,0.70759177,7,0,-0.80125183,-0.38996422,0.079293817,2.334326,-0.87374502,-0.26386139,0.13709915,2.4620845,-0.5239923,-0.21605732,0.19305076,2.5935395,1.3272276,3.5089946,2.3992438,2.456696,2.456696,-2.1918757,0,3.0649536,4.6259952,0,14,14,1,0,9.090909,4.7928996,2.8444445,7.1800485,3.686276,2.136106,2.4061491,1,1,1,0,2.2839999,-1.93436,4.7528195,0,1,6,1,1,3,0,0,0,0.25205243,-0.25205243,0.72381592,0.87447876,47.425484,0,0,22.058474,0,0,0,81.251015,0,0,0,13.566921,0,0,0.91742688,0.57709581,0.082573123,0.082573123,0.42290419,0,150.73497,94.817932,13.566921,13.566921,69.483955,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.3019,0,0,0,164.3019,0,4,0,1,0,0,1,2.1724999,25.385227,0,0,20.926258,3.185575,0,4.4107962,88.215919,18.868406,33.326015,4.6559801,0,25.385227,0,7.5963712,0,107.08433,20.926258,33.326015,20.23,0.68403846,4.4594316,2.5454869,6.5837879,164.3019,192.35526,0,0,0,0,150.73497,0,13.566921,150.22099,164,12,48 O=C(N)c1ccc(N)cc1,Benzamide p-amino- (8CI),NIST2DMolFile,2.0899999,2835-68-9,20.656343,1,1,0,0,1,0,6,0,18,2,3,10,6,29.407166,1.6337314,0,0,7,0,0,8,0,2,1,0,0,2.3101141,-2.2409937,-0.65709436,0.6985597,2.2014573,-2.4608822,-0.56988186,0.73287308,2.3064835,-1.8985142,-0.48230898,0.85955071,2.5343852,8.3836555,1,0.1,6,18,1,10,0,1,0.1,11,0,7.5604777,5.3723497,3.809401,4.5604777,4.6983771,2.8528416,2.0713673,2.9663265,0,0,0.81857216,6,0,-0.81820464,-0.42756274,0.1055593,2.0364206,-1.3704008,-0.30048057,0.17859694,2.1343236,-0.42876142,-0.22719409,0.23269668,2.3429961,2.9153798,8.605938,1.2316905,0.29679665,0.29679665,-1.0096807,0,4.5291176,3.9534633,0,14,14,1,0,8.1000004,3.4082839,2.2857144,4.929759,1.9419332,1.232622,0.95732629,3,4,1,0,0.177,-1.35788,3.8689115,1,1,6,1,1,1,0,0,0,0.46649578,-0.46649578,0.63613552,0.56514192,63.233978,8.9080906,0,0,0,12.949531,0,0,0,35.484978,0,0,13.566921,0,0.80232769,0.36566737,0.10113737,0.19767228,0.63433266,0.096534915,107.62704,49.051899,13.566921,26.516451,85.091599,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,134.14349,0,0,0,134.14349,0,3,0,1,0,0,0.80000001,0.36770001,65.794373,5.2587838,0,0,27.047791,0,0,70.572739,0,2.7567475,3.9372301,23.862217,0,0,3.185575,35.653934,103.46992,5.2587838,0,69.110001,0.72192812,4.321928,2.3442218,6.3056221,134.14349,156.47978,13.566921,0,0,35.484978,72.142067,12.949531,49.051899,136.15399,120,11,46 Oc1c(C)cc(N)cc1,4-amino-2-methylphenol,Chemidplus3DMolFile,4.3099999,2835-96-3,20.223137,1,1,0,0,1,0,6,0,18,2,3,9,7,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.4091668,-2.3034012,-0.45180994,0.54309928,2.2536385,-2.3315964,-0.37481046,0.54481781,2.4417548,-2.0012004,-0.28376794,0.69211298,2.5653777,9.1788626,0,0,6,18,0,9,1,0,0,12,0,6.8533711,5.2566147,4.2320509,4.8533711,4.1983771,2.7503159,2.2380338,3.0436769,0,0,0.77805269,5,0,-0.81291538,-0.37353709,0.050100163,2.0640452,-1.3342706,-0.2312718,0.092513859,2.2445078,-0.47891894,-0.16832823,0.1747358,2.3628132,1.9622419,5.2708955,1.103617,0.90995175,0.90994042,-1.1400363,0,3.4773982,3.6501479,-0.00036112897,10.442181,14,1.0032287,0.00021533124,7.1111112,2.7222223,1.704142,4.9395695,1.7919974,1.0638617,0.98352176,2,3,1,0,1.2589999,-0.90428001,3.6368606,1,1,6,1,1,0,0,0,0,0.29069301,-0.29069301,0.43673784,0.65459561,79.042473,6.6995511,8.458519,0,0,0,0,0,0,17.742489,13.566921,0,0,0,1,0.24945758,0,0,0.7505424,0,125.50996,31.30941,0,0,94.200546,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.50996,0,0,0,125.50996,0,3,0,1,0,0,0,1.28282,58.282413,0,0,0,3.185575,0,0,52.929554,0,41.326191,3.72562,0,25.385227,0,8.4290028,2.7567475,85.826744,0,33.326015,46.25,0.7642045,4.1699252,2.0374763,6.0213828,125.50996,146.62631,0,0,0,17.742489,94.200546,0,31.30941,123.155,84,10,42 Clc1cc(OC)ccc1,1-chloro-3-methoxybenzene,NIST2DMolFile,3.29,2845-89-8,19.969551,1,1,0,0,1,0,6,0,16,0,1,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.2859735,-2.2419448,-0.65267527,0.61649382,2.1867151,-2.2430081,-0.4828361,0.77320296,2.369267,-1.9595052,-0.38436377,0.8271718,2.488143,9.9884491,1,0.11111111,6,16,0,9,1,1,0.11111111,10,0,6.6902347,5.8515429,4.309401,4.9831276,4.3256984,3.0006864,1.8213673,2.6329932,0,0,0.85098946,5,0,-0.78848028,-0.39973855,0.023156274,1.9452395,-0.88670594,-0.24125901,0.15891173,2.1481249,-0.48326835,-0.19080219,0.18118991,2.2486684,1.2183993,2.3245335,2.3245335,2.458226,2.458226,-2.2716751,0,3.4726448,3.7222044,0,14,14,1,0,7.1111112,3.2396693,2,6.310812,2.8272245,1.7172463,1.9824536,1,0,1,0,2.4909999,-2.1695499,3.8893211,0,1,6,1,1,1,0,0,0,0.40983573,-0.40983573,0.44199917,0.79948497,63.233978,12.978266,0,35.658428,0,0,0,0,29.581947,0,0,0,0,2.503756,0.98260754,0.22288491,0.017392464,0.017392464,0.77711511,0,141.45262,32.085705,2.503756,2.503756,111.87067,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.95638,0,0,0,143.95638,0,3,0,1,0,0,1,2.3485999,10.999887,0,0,0,0,35.383869,3.5006065,70.572739,0,44.392071,3.8004,0,10.999887,0,8.7440348,0,70.572739,0,74.532509,9.2299995,0.7642045,4.1699252,2.1498685,6.0047355,143.95638,159.26048,2.503756,0,0,0,141.45262,0,2.503756,142.58499,88,9,40 OCCCc1cnccc1,3-(3-Pyridyl)propan-1-ol,DSSTox2DMolFile,2.1600001,2859-67-8,23.316723,1,1,0,0,2,0,6,0,21,1,3,10,8,30.184917,1.4373771,0,0,8,0,0,11,0,1,1,0,0,2.0467131,-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,-0.46714106,0.39056906,0.51943308,47.425484,40.59901,0,22.058474,0,0,0,18.017035,0,0,0,19.249496,0,0,0.86936164,0.25291249,0.13063836,0.13063836,0.74708748,0,128.10001,37.266533,19.249496,19.249496,110.08297,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.3495,0,0,0,147.3495,0,4,0,1,0,0,1,1.00647,25.385227,16.78553,0,20.926258,3.185575,18.868406,0,69.71508,18.868406,0,3.96438,0,42.170757,0,3.185575,0,107.4519,20.926258,0,33.119999,0.72192812,4.321928,2.5657051,6.2731547,147.3495,167.70308,5.6825762,0,0,0,128.10001,0,19.249496,137.18199,133,9,42 Brc1sc(Cl)cc1,2-bromo-5-chlorothiophene,Chemidplus3DMolFile,3.75,2873-18-9,16.503586,0,0,1,1,0,0,5,0,9,0,0,7,7,18.529325,2.0588138,0,1,4,1,0,2,0,0,0,0,1,2.3387902,-1.8900676,-0.66017747,0.73678023,2.0377431,-1.6678261,-0.38717046,1.0087783,2.348938,-1.5476106,-0.35135162,1.0637888,2.4466567,6.176414,0,0,5,9,0,7,1,0,0,4,0,5.276021,6.4772997,2.1547005,2.5689142,3.2876937,3.6843557,0.91068363,1.3164966,0,0,1.3266573,4,0,-0.7416479,-0.39890575,0.1307283,1.6463571,-0.52909148,-0.14019896,0.55450505,1.9812878,-0.39311829,-0.092650443,0.57993716,2.0664885,0.60733569,0,0,3.3833325,3.3833325,-3.2332048,0,2.6590538,3.4907565,0,14,14,1,0,5.1428571,1.8518518,1.1851852,8.7284098,3.441061,2.4228506,4.2907128,0,0,1,0,3.3710001,-3.4858301,3.7727849,0,1,5,1,1,0,0,0,0,0.18623075,-0.18623075,0.98962152,0.51264733,6.4958081,0,0,19.760618,0,0,0,35.845261,73.206795,0,0,0,0,0,1,0.80595136,0,0,0.19404863,0,135.30849,109.05206,0,0,26.256426,0,0.5,1,0,0,0,0,1,0,0,0,1,0,135.30849,0,0,0,135.30849,0,2,0,1,0,0,0.42857143,3.164,0,0,0,0,0,1.2279308,1.6734328,35.286369,0,116.38042,3.7028999,0,0,1.2279308,1.6734328,0,35.286369,0,116.38042,0,0.86312056,3.8073549,1.7170408,5.2595143,135.30849,147.33798,0,0,0,0,135.30849,0,0,197.483,41,4,32 Fc1c(F)cc(F)c(F)n1,2 3 5 6-tetrafluoropyridine,NIST2DMolFile,2.3900001,2875-18-5,12.794793,1,1,0,0,1,0,6,0,11,0,1,10,9,18.444107,1.6767371,0,0,5,0,4,1,0,1,0,0,0,2.5164964,-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 Clc1c(C(=O)OC)cc(Cl)cc1,Benzoic acid 2 5-dichloro- methyl ester,DSSTox2DMolFile,3.8099999,2905-69-3,24.044758,1,1,0,0,1,0,6,0,18,0,1,12,9,31.548876,1.7527152,0,0,8,2,0,6,0,0,2,0,0,2.5190039,-2.2012074,-0.58383906,0.59356141,2.2372346,-2.2488744,-0.30297044,0.85661364,2.3429766,-1.9439745,-0.29330236,0.88311398,2.5287476,10.273242,1,0.083333336,6,18,1,12,1,2,0.16666667,11,0,9.1378279,7.8163342,4.7320509,5.4307213,5.6470656,3.9384239,1.9880339,2.7996597,0,0,0.97652668,6,0,-0.74617004,-0.41699225,0.03051194,2.0256553,-0.83104312,-0.19325095,0.28670862,2.1714447,-0.48241121,-0.13932276,0.33743307,2.3310192,2.925226,3.1967998,3.1967998,3.289803,3.289803,-3.320287,0,4.6598568,4.7508898,0,14,14,1,0,10.083333,4.296875,2.4930749,9.6401873,4.0899897,2.3648481,3.2856889,2,0,1,0,3.066,-3.2351899,4.8958898,0,1,6,1,1,1,0,0,0,0.7187323,-0.7187323,0.41276613,0.41084829,47.425484,11.248033,0,35.658428,0,14.708499,0,0,59.163895,0,0,0,16.070677,0,0.83297151,0.40827331,0.08721029,0.16702849,0.59172666,0.079818197,153.49583,75.234573,16.070677,30.779177,109.04044,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,184.27501,0,0,0,184.27501,0,3,0,1,0,0,0.83333331,2.78,0,7.7454643,10.999887,0,27.047791,35.383869,7.0012131,52.929554,0,78.297287,4.7801499,34.862103,0,0,10.186788,0,52.929554,7.7454643,113.68115,26.299999,0.65002245,4.5849624,2.407438,6.87676,184.27501,203.77527,13.566921,0,0,0,153.49583,17.212255,13.566921,205.03999,192,16,56 N#Cc1ccc(-c2ccccc2)cc1,4-phenylbenzonitrile,Chemidplus3DMolFile,4.2399998,2920-38-9,29.981136,0,0,1,1,1,0,12,0,23,0,1,14,12,27.406883,1.1916037,0,0,13,0,0,9,0,1,0,0,0,1.7812709,-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,-0.21605732,0.19305076,2.5273943,1.8172337,3.0643141,3.0643141,3.638433,3.638433,-4.2527432,0,7.5912271,5.7297482,0,14,14,1,0,10.515555,5.1855955,2.75,6.3851304,3.0117717,1.543136,1.373611,1,0,1,0,3.526,-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 OCc1c(-c2ccccc2)cccc1,(2-phenylphenyl)methanol,Chemidplus3DMolFile,3.8199999,2928-43-0,31.683516,0,0,1,1,1,0,12,0,26,1,2,14,13,31.086166,1.1956217,0,0,13,0,0,12,0,0,1,0,0,1.9345992,-2.3312247,-0.6297543,0.67861986,2.292969,-2.1774554,-0.51457798,0.73970926,2.4718759,-2.0318124,-0.47670981,0.84185874,2.6091847,13.118484,2,0.13333334,12,27,0,15,2,2,0.13333334,15,0,9.8031187,7.8504729,7.4032593,8.8031187,6.9150147,4.657815,4.3415871,6.2079082,0,0,0.71742779,7,0,-0.78861547,-0.38659236,0.073820405,2.3004546,-0.77983195,-0.25480133,0.14424431,2.4822452,-0.49501067,-0.20746934,0.18693432,2.6147001,1.3021218,4.249166,3.0301375,3.1802545,3.1802545,-3.201982,0,6.3194332,5.7468104,0,14,14,1,0,10.515555,5.1855955,2.5344,7.2358561,3.45398,1.6462393,1.7851787,1,1,1,0,3.342,-3.5822799,5.8630848,0,1,12,1,2,2,0,0,0,0.21917567,-0.21917567,0.95172405,0.9817335,2.2085397,0,0,0,22.058474,0,0,146.69353,0,0,0,13.566921,0,0,0.80693716,0.86849105,0.073522501,0.19306283,0.13150896,0.11954033,148.90207,160.26045,13.566921,35.625397,24.267014,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,184.52747,0,0,0,184.52747,0,4,0,2,0,0,0.071428575,3.1122999,25.385227,0,0,0,3.185575,0,0,165.15981,0,20.926258,5.80058,0,25.385227,0,3.185575,6.37115,179.71492,0,0,20.23,0.61744827,4.9068904,2.6200824,7.322742,184.52747,239.9433,0,0,0,0,170.96054,0,13.566921,184.23799,295,19,68 OC(CCC(O)C)C,2 4-Hexanediol,DougDB3DMolFile,1.04,2935-44-6,21.499102,1,1,0,0,2,0,0,0,22,2,4,8,6,27.294752,1.2406706,0,0,6,0,0,14,0,0,2,0,0,2.9278193,-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,-0.0090848804,2.2939632,-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 BrCCCC(=O)OCC,Butanoic acid 4-bromo- ethyl ester (9CI),NIST2DMolFile,2.971,2969-81-5,22.548723,1,0,0,1,1,0,0,0,20,0,1,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,2.978435,-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 Brc1c(O)c(Br)cc(C=O)c1,3 5-Dibromo-4-hydroxybenzaldehyde,NIST2DMolFile,3.8900001,2973-77-5,22.691172,1,1,0,0,2,0,6,0,15,1,3,11,8,26.951874,1.7967917,0,2,7,0,0,4,0,0,2,0,0,2.5218682,-2.1479974,-0.73114294,0.74308395,2.1772976,-2.0241735,-0.43555379,1.0660261,2.4039919,-1.8217251,-0.35058171,1.1651475,2.5212278,7.9108281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,8.5154343,3.7320509,4.4307213,5.1470656,4.3666458,1.9433757,2.7079082,0,0,1.3280834,6,0,-0.75124145,-0.44189477,0.10919139,1.9623373,-0.77324259,-0.18266225,0.44872838,2.1875582,-0.42694879,-0.13752532,0.55886883,2.3130443,2.9844232,4.161149,2.0373306,3.1566732,3.1115351,-3.218354,0,4.3869586,4.6505966,-0.97003585,5.4898138,14,1.1445131,2.0921702,9.090909,3.5999999,1.9753087,10.416866,4.1844549,2.3250844,3.9626279,2,1,1,0,3.191,-3.20982,4.8828626,0,1,6,1,1,1,0,0,0,0.56573069,-0.56573069,0.41395015,0.50049305,33.825527,4.5044155,8.458519,0,22.058474,0,0,87.249695,0,0,13.566921,0,13.566921,0,0.8055706,0.62426043,0.074042924,0.19442941,0.37573954,0.12038649,147.60509,114.38354,13.566921,35.625397,68.846939,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,183.23048,0,0,0,183.23048,0,4,1,1,0,0,0,2.7297001,25.385227,0,20.14522,0,27.047791,6.110209,0,35.286369,0,97.151619,4.88943,23.862217,25.385227,6.110209,8.4290028,0,35.286369,0,112.05341,37.299999,0.68403846,4.4594316,2.2942727,6.6197801,183.23048,207.73018,13.566921,0,0,0,134.03816,22.058474,27.133842,279.91501,148,15,52 NC(C#C)(C)C,2-Propynylamine 1 1-dimethyl- (6CI 7CI 8CI),NIST2DMolFile,2.0899999,2978-58-7,15.901137,1,1,0,0,1,0,0,0,15,1,2,6,5,18.464394,1.2309595,0,0,5,0,0,9,0,1,0,0,0,3.2387245,-2.5402429,-0.15872353,0.26741332,2.5003886,-2.707299,-0.095040299,0.33053294,2.4824734,-2.2844536,-0.03964081,0.33031341,2.7528448,9.1788626,0,0,0,14,0,5,2,1,0.2,13,1,5.2071066,4.1547008,3.5773504,4.2071066,2.5606601,1.8273503,1.5386752,2.0606601,0,0,0.67033398,3,0,-0.81861174,-0.20593418,-0.031201499,1.9681817,-1.3632907,-0.14092351,0.0072776717,1.9721608,-0.51244491,-0.095681384,0.022976577,2.2085388,2.0069656,2.8204987,1.6753702,-0.54918957,0.55291742,-0.54161853,0,1.0986123,2.5815401,0.92096418,14,5.9335814,1.3183858,1.512979,6,1.6326531,5.3333335,4.6244965,1.1794207,3.6049352,0.90903789,1,2,1,0,0.54900002,-0.85496998,2.6288047,0,1,0,1,0,1,0,0,0,0.19577976,-0.19577976,0.66886294,0.61873108,58.816898,0,0,0,0,0,0,29.408449,15.808495,17.742489,0,0,0,0,1,0.51700878,0,0,0.48299122,0,121.77634,62.959435,0,0,58.816898,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,121.77634,0,0,0,121.77634,0,2,0,0,0,0,1,0.35690799,32.897186,0,0,17.030573,31.488184,0,0,0,0,66.652031,2.70994,0,0,0,17.030573,32.897186,0,31.488184,66.652031,26.02,0.85240519,3.321928,1.5058231,4.7979026,121.77634,110.48521,0,0,0,0,104.03384,0,17.742489,83.133995,28,3,24 O=CCC(C)(C)C,3 3-Dimethylbutyraldehyde,NIST3DMolFile,2.6259999,2987-16-8,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,3.1783533,-2.6807668,0.0037585122,0.02350053,2.6397934,-2.577235,0.07385277,0.123,2.7482464,-2.4338727,0.1057,0.1057,2.88908,14.076484,1,0.16666667,0,18,1,6,3,2,0.33333334,17,0,5.9142137,5.1927052,4.7844572,4.9142137,3.0606601,2.497504,2.2618017,2.3535533,0,0,0.6976012,4,0,-0.79726577,-0.21758147,-0.13649946,2.2364163,-0.80869329,-0.16116282,-0.037,2.3330886,-0.5313707,-0.068672024,-0.054299999,2.4536002,1.617224,2.2933891,2.2933891,2.0420136,2.0420136,-1.3858174,0,0.68982613,2.9990342,0,14,14,1,0,7,2.34375,6,6.0467501,1.9673907,4.8770623,1.6994742,1,0,1,0,1.845,-1.37788,3.0729454,0,1,0,1,0,2,0,0,0,0.28829727,-0.28829727,0.71933913,1,88.225349,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.74491203,0.097143024,0.097143024,0.255088,0.90285695,0.15794498,104.03384,13.566921,13.566921,35.625397,126.09232,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,139.65924,0,0,0,139.65924,0,2,1,0,0,0,1,1.6215,0,0,44.007435,0,0,0,0,0,18.868406,99.978043,3.0136001,23.862217,0,0,0,0,18.868406,0,120.12327,17.07,0.80309099,3.5849626,1.9035239,5.2405281,139.65924,126.23975,13.566921,0,0,0,104.03384,22.058474,13.566921,100.161,46,4,28 O=C(OCCCCC)C=C,2-Propenoic acid pentyl ester,Chemidplus3DMolFile,3.54,2998-23-4,25.019102,1,0,0,1,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,2.9053302,-2.6174989,-0.35804266,0.24455473,2.5713718,-2.5178561,-0.24653628,0.28891468,2.7005019,-2.3763845,-0.1178518,0.33190286,2.8120797,18.178898,5,0.55555558,0,23,2,9,5,6,0.66666669,21,0,7.8199911,6.4293809,5.612884,6.112884,4.8080606,3.6009536,2.9040303,3.3224618,0,0,0.73631227,8,0,-0.79356521,-0.38438708,-0.038241372,2.1916096,-0.84417534,-0.27546614,0.0071382588,2.2827528,-0.53035098,-0.16083239,0.03848004,2.4072597,2.4358437,3.7024155,3.7024155,2.219909,2.219909,-1.8162587,0,1.8564905,4.0747204,0,14,14,1,0,10,7.1111112,7,8.3017921,5.7677083,5.5699558,4.7882318,2,0,1,0,2.5599999,-2.0543599,4.1936674,0,1,0,1,0,5,0,0,0,0.55720276,-0.55720276,0.53106004,0.53489202,106.24239,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.69999999,1.9058,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,56.605217,65.426811,4.0681,34.862103,0,0,0,0,74.248398,28.671722,65.426811,26.299999,0.68007702,4.1699252,2.8044541,6.2503233,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,142.198,153,8,36 S(C#N)Cc1ccccc1,Thiocyanic acid phenylmethyl ester,DSSTox2DMolFile,4.0500002,3012-37-1,22.747551,1,1,0,0,1,0,6,0,17,0,1,10,8,25.835384,1.5197284,0,0,8,0,0,7,0,1,0,0,1,2.0515065,-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(Cl)C#N,Acetonitrile dichloro-,DSSTox2DMolFile,3.973,3018-12-0,9.6467934,1,1,0,0,1,0,0,0,6,0,1,5,2,11.509775,1.9182959,0,0,2,2,0,1,0,1,0,0,0,2.6395078,-1.9325207,-0.25012019,0.16556263,2.1205261,-1.9804864,0.040958643,0.63485593,2.1539223,-1.6895771,0.097014315,0.66012132,2.3755956,2.5932069,0,0,0,5,0,4,2,1,0.25,4,1,4.2844572,3.7923508,1.0773503,1.2844571,2.2700555,1.8215892,0.28867513,0.40824831,0,0,1.1749274,3,0,-0.5991115,-0.32880461,-0.042623069,1.3287553,-0.74684942,-0.084968805,0.42486873,1.4896636,-0.39275727,0.0072890278,0.45771864,1.6319238,2.2047374,1.1394384,1.1394384,1.7408235,1.7408235,-1.6232179,0,1.098315,2.0275946,0,14,14,1,0,5,2.25,4,6.6676741,3.2620583,6.5517874,4.3500681,1,0,1,0,0.88036001,-1.3792,2.2098627,1,1,0,1,0,1,0,0,0,0.35380122,-0.35380122,0.70109344,0.5463832,0,0,20.299505,0,6.8309531,0,0,0,59.163895,0,17.742489,0,0,0,0.93434101,0.73922259,0,0.065658987,0.26077741,0.065658987,97.205887,76.90638,0,6.8309531,27.130459,6.8309531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,104.03684,0,0,0,104.03684,0,2,1,0,0,0,0.80000001,1.313684,0,0,5.0408592,47.661102,0,0,0,0,0,78.297287,2.1106999,0,31.059357,0,21.642605,0,0,0,78.297287,23.790001,0.90438145,3,1.5219281,4.1971598,104.03684,92.71637,17.742489,0,0,0,59.163895,27.130459,17.742489,109.943,18,2,16 O=C(OC=C)CCCCC,ethenyl hexanoate,Chemidplus3DMolFile,3.0799999,3050-69-9,25.019102,1,0,0,1,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,2.9901907,-2.616936,-0.33730516,0.26711619,2.5824816,-2.4785149,-0.24876644,0.29971528,2.7251146,-2.3757253,-0.12783985,0.35121301,2.8225322,18.178898,4,0.44444445,0,23,2,9,5,6,0.66666669,21,0,7.8199911,6.4293809,5.612884,6.112884,4.8080606,3.612859,2.9689085,3.3224618,0,0,0.73631227,8,0,-0.79575986,-0.34102467,-0.027374638,2.21261,-0.83008617,-0.23915733,0.012115451,2.3197613,-0.53053087,-0.15994987,0.047291998,2.4268503,2.2142978,3.3325877,3.3325877,2.6357648,2.6357648,-2.0150852,0,1.8216208,4.0700388,0,14,14,1,0,10,7.1111112,7,8.3017921,5.7677083,5.5699558,4.7882318,2,0,1,0,2.2279999,-1.92495,4.1929579,1,1,0,1,0,5,0,0,0,0.5378198,-0.5378198,0.51354408,0.50937837,106.24239,15.808495,22.058474,0,0,14.708499,0,0,0,0,0,0,16.070677,0,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,1,0,0,0,0.30000001,2.2534001,0,7.7454643,34.862103,0,0,0,0,19.701038,75.473625,65.426811,4.0430999,34.862103,0,0,0,0,95.17466,7.7454643,65.426811,26.299999,0.68007702,4.1699252,2.7736359,6.2592897,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,142.198,150,8,36 O=C(OC1CCCCC1)C=C,2-Propenoic acid cyclohexyl ester,DSSTox2DMolFile,3.76,3066-71-5,26.779102,1,0,0,1,1,0,0,0,25,0,1,11,8,32.264111,1.2905644,0,0,9,0,0,14,0,0,2,0,0,2.1430984,-2.7616174,-0.54856807,0.56599677,2.726629,-2.6739235,-0.50889415,0.54832572,2.8357506,-2.5198526,-0.39142859,0.70120758,2.9679348,18.178898,2,0.18181819,0,25,2,11,1,3,0.27272728,23,0,8.1044483,6.7138376,5.8973413,6.3973413,5.3256984,4.1573706,3.5134201,3.9318516,0,0,0.75937784,7,0,-0.787332,-0.41420487,0.077656828,2.4201477,-0.84493798,-0.29866081,0.07515087,2.5090253,-0.52731192,-0.21883662,0.19389942,2.6377983,2.4515948,3.7430365,3.7430365,1.6887205,1.6887205,-1.7853924,0,1.8565241,4.3592806,0,14,14,1,0,9.090909,4.7928996,3.2653062,7.6888099,3.9789655,2.6660101,2.7812281,2,0,1,0,2.7,-1.96608,4.4437838,0,1,6,1,1,4,0,0,0,0.55973494,-0.55973494,0.52852595,0.53699428,108.45092,15.808495,8.458519,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.81174481,0.098293334,0.098293334,0.18825516,0.90170664,0.089961827,132.71794,16.070677,16.070677,30.779177,147.42644,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,0.72727275,2.0483,0,7.7454643,41.330753,0,0,0,0,17.643185,94.342026,32.100792,4.3161998,34.862103,0,0,6.4686494,0,111.98521,7.7454643,32.100792,26.299999,0.68403846,4.4594316,2.5838199,6.5752826,163.49712,184.48918,13.566921,0,0,0,132.71794,17.212255,13.566921,154.209,168,11,48 O=[N+]([O-])c1cnc(N)nc1,5-nitropyrimidin-2-amine,Chemidplus3DMolFile,2.5699999,3073-77-6,15.711172,1,1,0,0,2,0,6,0,14,1,3,10,4,27.302969,1.9502121,0,0,4,0,0,4,0,4,2,0,0,2.3101141,-2.0816085,-0.55276912,0.53647321,2.1795223,-2.3312316,-0.49023023,0.5928421,2.2005098,-1.8227631,-0.28285336,0.75170618,2.3900092,7.6088281,1,0.1,6,14,1,10,0,1,0.1,7,0,7.5604777,4.8901882,2.1547005,2.5689142,4.6983771,2.4183919,0.57735026,0.81649661,0,0,1.003305,6,0,-0.76471978,-0.43212041,0.093574658,1.8983247,-1.3351026,-0.32180825,0.19716494,1.926353,-0.49104637,-0.17596374,0.29252729,2.1249242,7.187901,6.3568335,1.9756029,-0.20316195,-0.20316127,-1.0449234,0,4.5312328,3.4345493,1.6185198e-006,14,12.790881,1.0000232,9.6490521e-007,8.1000004,3.4082839,2.2857144,5.0241184,1.984563,1.2626395,0.99706799,6,2,1,0,-0.84200001,-1.4005899,3.1528182,1,1,6,1,1,1,0,0,0,0.9887647,-0.9887647,0.32970366,0.26114908,0,4.0280342,0,40.59901,15.681574,0,6.6995511,0,17.742489,0,0,11.365152,33.931049,0,0.47959277,0.48473826,0.34830675,0.5204072,0.51526171,0.17210047,62.369537,63.038689,45.2962,67.677322,67.008171,22.381124,0.5,1,0,0,0,0,1,0,0,0,1,0,130.04686,0,0,0,130.04686,0,3,1,1,0,0,0.30000001,-0.033,32.897186,40.656677,0,50.935009,0,0,0,34.428715,0,4.6558404,3.30988,7.0856161,33.57106,50.935009,0,4.6558404,67.325905,0,0,97.620003,0.72192812,4.321928,2.3442218,6.3056221,130.04686,135.62177,11.365152,0,0,17.742489,51.326599,49.612621,29.107641,140.10201,120,11,46 Oc1c(C)c(C)c(N)cc1,4-amino-2 3-dimethylphenol,Chemidplus3DMolFile,4.4400001,3096-69-3,23.316723,1,1,0,0,1,0,6,0,21,2,3,10,8,30.184917,1.4373771,0,0,8,0,0,11,0,1,1,0,0,2.5725961,-2.3700333,-0.36245486,0.45397669,2.3228903,-2.3563914,-0.25550923,0.50133908,2.4967089,-2.0711155,-0.17187792,0.61733425,2.6317294,11.365277,0,0,6,21,0,10,1,0,0,15,0,7.7236147,6.1792645,5.1547008,5.7236147,4.6258979,3.1729655,2.6606836,3.4711971,0,0,0.76349443,5,0,-0.8120423,-0.34975064,0.025893021,2.1914828,-1.3344513,-0.19295374,0.081991494,2.3611751,-0.47882146,-0.13822269,0.15037245,2.4851084,1.965872,5.4589629,1.2893107,1.1325384,1.1325145,-1.3731338,0,3.4774039,4.1045341,-0.00036590826,10.436469,14,1.0032667,0.00021818152,8.1000004,2.9387755,1.550173,5.8646264,2.0413527,1.0404849,1.1971771,2,3,1,0,1.516,-1.06475,4.0882211,1,1,6,1,1,0,0,0,0,0.30178726,-0.30178726,0.419682,0.6305654,92.642426,6.6995511,8.458519,0,0,0,0,2.2085397,0,17.742489,13.566921,0,0,0,1,0.23718029,0,0,0.76281971,0,141.31845,33.517952,0,0,107.8005,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.31845,0,0,0,141.31845,0,3,0,1,0,0,0,1.59124,58.282413,0,0,0,6.37115,0,0,35.286369,0,74.652206,4.1993198,0,25.385227,0,11.614578,2.7567475,68.183556,0,66.652031,46.25,0.72192812,4.321928,2.0399644,6.3537068,141.31845,165.15379,0,0,0,17.742489,110.00904,0,31.30941,137.18199,109,14,48 Brc1cc(C=O)ccc1,Benzaldehyde m-bromo- (6CI 7CI 8CI),DSSTox2DMolFile,3.506,3132-99-8,19.505964,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,1,7,0,0,5,0,0,1,0,0,2.2936482,-2.148191,-0.61760658,0.6467942,2.1442297,-2.0353789,-0.4061693,0.93557197,2.3078916,-1.8192695,-0.36720341,0.99399453,2.485436,7.714035,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,6.2589607,3.8867514,4.6902347,4.3256984,3.3277252,2.1100423,3.0412414,0,0,1.0667931,5,0,-0.734326,-0.38410252,0.058369562,1.9126992,-0.77295196,-0.20445493,0.32695174,2.0820603,-0.39633656,-0.16560601,0.41227037,2.2470946,1.9348371,2.6061192,2.6061192,2.6521611,2.6521611,-2.5866811,0,4.0826864,3.8296518,0,14,14,1,0,7.1111112,3.2396693,2,6.3667817,2.8559167,1.7368213,2.0203331,1,0,1,0,2.668,-2.48138,4.0585823,0,1,6,1,1,1,0,0,0,0.33214208,-0.33214208,0.70502061,0.85247999,67.694725,0,0,0,22.058474,0,0,43.624847,0,0,0,0,13.566921,0,0.7575596,0.38920537,0.092326544,0.24244039,0.61079466,0.15011385,111.31957,57.191769,13.566921,35.625397,89.753197,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.94498,0,0,0,146.94498,0,3,1,1,0,0,0,2.2616,0,0,20.14522,0,27.047791,3.0551045,0,70.572739,0,45.954094,3.95295,23.862217,0,3.0551045,3.185575,0,70.572739,0,66.099312,17.07,0.7642045,4.1699252,2.1498685,6.0047355,146.94498,168.71124,13.566921,0,0,0,111.31957,22.058474,13.566921,185.02,88,9,40 O=C(CC)c1occc1,1-(furan-2-yl)propan-1-one,Chemidplus3DMolFile,2.23,3194-15-8,19.258345,1,1,0,0,1,0,5,0,17,0,1,9,4,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.2858844,-2.3593616,-0.54804265,0.47145823,2.4122198,-2.3034217,-0.38675895,0.5853793,2.47805,-2.1367157,-0.36119056,0.65918297,2.64768,11.619656,2,0.22222222,5,17,1,9,2,2,0.22222222,11,0,6.6902347,5.2556543,4.4391575,4.9831276,4.342535,2.9099526,2.2660019,2.8569367,0,0,0.78730017,5,0,-0.83343035,-0.37407011,0.016464466,2.0266023,-0.77791101,-0.23671925,0.12882324,2.1066587,-0.50910527,-0.1950897,0.17948639,2.2719553,1.9856771,3.0094562,3.0094562,1.6890019,1.6890019,-1.7367433,0,3.2101042,3.4624245,0,14,14,1,0,7.1111112,3.2396693,1.704142,5.2061558,2.2662928,1.1399801,1.3109637,2,0,1,0,0.949,-1.65049,3.5461888,0,1,5,1,1,2,0,0,0,0.73560947,-0.73560947,0.28167906,0.60836107,61.02544,15.808495,0,30.516994,8.458519,0,0,0,0,0,0,0,13.566921,2.503756,0.81400383,0.12185822,0.12185822,0.18599616,0.87814176,0.064137943,107.35093,16.070677,16.070677,24.529196,115.80945,8.458519,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.88013,0,0,0,131.88013,0,3,1,1,0,0,1,1.8723,0,5.6876111,0,0,29.311037,9.5073462,0,55.192799,18.868406,33.326015,3.3329501,33.369564,0,0,5.4488211,0,74.061203,5.6876111,33.326015,30.209999,0.7642045,4.1699252,2.167346,6.0009203,131.88013,147.43423,13.566921,0,0,0,76.833931,41.479271,13.566921,124.139,89,8,40 BrC(C(=O)OC)CC,Butanoic acid 2-bromo- methyl ester,NIST2DMolFile,4.0240002,3196-15-4,19.455137,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,3.3330352,-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)c1occc1,Furan 2-ethyl-,NIST3DMolFile,2.48,3208-16-0,16.696344,1,1,0,0,0,0,5,0,15,0,0,7,4,19.093584,1.2729056,0,0,6,0,0,8,0,0,1,0,0,2.2080274,-2.3695986,-0.49610868,0.4910239,2.3803113,-2.2902596,-0.34090969,0.63452798,2.4677567,-2.1428823,-0.31143007,0.67239696,2.6172519,10.661656,1,0.14285715,5,15,0,7,2,1,0.14285715,10,0,5.112884,4.3474059,3.9391575,4.4057775,3.4318516,2.4558284,2.0160019,2.5236034,0,0,0.72287387,4,0,-0.84864682,-0.33928034,0.0092787929,1.9685533,-0.69165683,-0.22904474,0.12455768,2.0912387,-0.51297575,-0.18697603,0.15222865,2.2140455,0.38827646,1.7645208,1.7645208,1.6654444,1.6654444,-1.4404958,0,2.2696774,2.8715005,0,14,14,1,0,5.1428571,2.34375,1.1851852,3.9713671,1.718528,0.81932092,0.97498655,1,0,1,0,1.3940001,-1.49869,2.9911358,0,1,5,1,1,1,0,0,0,0.45467678,-0.45467678,0.39395368,1,61.02544,15.808495,8.458519,22.058474,0,0,0,0,0,0,0,0,0,2.503756,0.9772085,0.022791529,0.022791529,0.022791529,0.9772085,0,107.35093,2.503756,2.503756,2.503756,107.35093,0,0.5,1,0,0,0,0,1,0,0,0,1,0,109.85468,0,0,0,109.85468,0,2,0,1,0,0,1,1.84197,0,0,0,0,5.4488211,28.375751,0,55.192799,0,33.326015,2.8085999,9.5073462,0,0,5.4488211,0,74.061203,0,33.326015,13.14,0.86312056,3.8073549,1.8374848,5.2397637,109.85468,121.82623,0,0,0,0,76.833931,33.020748,0,96.128998,43,4,30 Clc1c(Cl)cccc1[N+](=O)[O-],Benzene 1 2-dichloro-3-nitro-,DSSTox2DMolFile,4.0700002,3209-22-1,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.5577297,-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 Brc1cc(Cl)c(O)c(Cl)c1,Phenol 4-bromo-2 6-dichloro- (8CI)(9CI),NIH3DMolFile,4.7800002,3217-15-0,20.772379,0,0,1,1,1,0,6,0,13,1,2,10,9,25.841053,1.9877734,0,1,6,2,0,3,0,0,1,0,0,2.5427721,-2.1200597,-0.67345697,0.67659426,2.1436236,-1.901065,-0.33550924,1.007872,2.4198015,-1.7916702,-0.32925081,1.0203836,2.4867892,5.4096208,0,0,6,13,0,10,1,0,0,7,0,7.7236147,7.833662,3.1547005,3.7236147,4.6090608,3.9941812,1.6547005,2.2996597,0,0,1.2706296,5,0,-0.74762791,-0.40604401,0.041238636,1.878291,-0.76165497,-0.12002235,0.52177173,2.1674132,-0.42524257,-0.085293293,0.51945961,2.2312593,1.6977133,2.5364017,0.67128432,3.5661824,3.6037097,-3.455575,0,3.7708218,4.3124738,-0.17584486,7.6708794,14,1.5920683,0.11529617,8.1000004,2.9387755,1.75,10.718204,4.0154963,2.4539809,4.3038907,1,1,1,0,3.6500001,-3.5818999,4.5432935,0,1,6,1,1,0,0,0,0,0.39720979,-0.39720979,0.38224763,0.47373343,33.869198,9.0394926,0,8.458519,0,0,0,43.624847,59.163895,0,13.566921,0,0,0,1,0.69373763,0,0,0.3062624,0,167.72287,116.35567,0,0,51.36721,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,167.72287,0,0,0,167.72287,0,3,0,1,0,0,0,3.4614999,25.385227,0,0,0,0,3.0551045,7.0012131,35.286369,0,129.49481,4.5826802,0,25.385227,3.0551045,12.244641,0,35.286369,0,124.25138,20.23,0.72192812,4.321928,2.0634208,6.3502398,167.72287,187.99734,0,0,0,0,154.15594,0,13.566921,241.899,110,13,48 O=Cc1ccc(-c2ccccc2)cc1,(1 1'-Biphenyl)-4-carboxaldehyde (9CI),NIST3DMolFile,4.1199999,3218-36-8,30.34993,0,0,1,1,1,0,12,0,24,0,1,14,12,28.714102,1.1964209,0,0,13,0,0,10,0,0,1,0,0,1.7808836,-2.2484505,-0.64710701,0.69871706,2.2045717,-2.0737562,-0.53807992,0.80591482,2.4030375,-1.9005907,-0.49986199,0.85431087,2.5562377,11.89007,2,0.13333334,12,25,1,15,0,2,0.13333334,12,0,9.8031187,7.6817508,7.2735028,8.8031187,6.8981781,4.5064282,4.2707257,6.1910715,0,0,0.71742779,9,0,-0.75383651,-0.38707244,0.08006601,2.2267396,-0.77294147,-0.26386139,0.16445385,2.4047463,-0.40272903,-0.21605732,0.19305076,2.5513089,1.646217,3.7508287,3.7508287,3.5029187,3.5029187,-3.9849105,0,7.2265453,5.6987786,0,14,14,1,0,10.515555,5.1855955,2.75,6.6958628,3.1728818,1.6315471,1.5175129,1,0,1,0,3.793,-3.8173699,5.8054118,0,1,12,1,2,2,0,0,0,0.28314468,-0.28314468,0.8269673,1,148.90207,0,0,0,22.058474,0,0,79.042473,0,0,0,0,13.566921,0,0.80693716,0.073522501,0.073522501,0.19306283,0.92647749,0.11954033,148.90207,13.566921,13.566921,35.625397,170.96054,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,184.52747,0,0,0,184.52747,0,5,1,2,0,0,0.85714287,3.1661,0,0,20.14522,0,27.047791,0,0,165.15981,0,0,5.7265501,23.862217,0,0,3.185575,6.37115,158.78867,0,20.14522,17.07,0.61744827,4.9068904,2.8625898,7.2765365,184.52747,239.9433,13.566921,0,0,0,148.90207,22.058474,13.566921,182.222,319,18,68 N#C/C(/C#N)=C\c1occc1,2-(furan-2-ylmethylidene)propanedinitrile,Chemidplus3DMolFile,3.9400001,3237-22-7,19.749172,1,1,0,0,2,0,5,0,15,0,2,11,4,24.603359,1.640224,0,0,8,0,0,4,0,2,1,0,0,2.1975524,-1.9719609,-0.6205672,0.61366487,2.1382043,-1.8474945,-0.51735616,0.67629087,2.2782154,-1.674543,-0.35792765,0.88519841,2.4322691,7.6088281,1,0.090909094,5,15,1,11,0,3,0.27272728,7,2,8.1044483,5.6120768,4.309401,5.3973413,5.3637033,2.9197321,2.032692,3.0412414,0,0,0.78449225,6,0,-0.84148687,-0.44688851,0.16525772,1.8941513,-0.5836224,-0.28960535,0.25378191,2.0247948,-0.42905766,-0.20195349,0.38227403,2.1777174,3.6581752,2.2343349,2.2343349,2.4469128,2.4469128,-2.7761352,0,5.7683516,4.0647507,0,14,14,1,0,9.090909,4.7928996,2.8444445,5.221385,2.576123,1.4386203,1.2228118,3,0,1,0,0.331,-2.3801601,4.1467261,0,1,6,1,1,3,0,0,0,0.83062595,-0.83062595,0.21623778,0.54220289,31.616989,15.808495,51.266071,22.058474,0,0,0,0,0,0,35.484978,0,0,2.503756,0.98422718,0.23931606,0.015772808,0.015772808,0.76068395,0,156.23502,37.988735,2.503756,2.503756,120.75003,0,0.5,1,0,0,0,0,1,0,0,0,1,0,158.73877,0,0,0,158.73877,0,3,0,1,0,0,0.54545456,1.710168,0,0,0,95.322205,5.4488211,12.692922,0,55.192799,17.643185,0,3.7911,9.5073462,62.118713,0,41.837887,0,55.192799,17.643185,0,60.720001,0.68403846,4.4594316,2.510304,6.5845122,158.73877,178.58812,35.484978,0,0,0,49.634022,73.619759,35.484978,144.133,167,10,48 O=C(CCC(=C)C)C,5-Hexen-2-one 5-methyl-,NIST3DMolFile,2.125,3240-09-3,21.123516,1,1,0,0,1,0,0,0,20,0,1,8,6,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.9754319,-2.4934392,-0.004025544,0.047104541,2.4910984,-2.4043417,0.123,0.13327217,2.5981762,-2.238677,0.1057,0.18433811,2.7493088,14.076484,3,0.42857143,0,19,2,7,5,3,0.42857143,17,0,6.5689139,5.5295687,5.1213202,5.5689139,3.6258976,2.7647843,2.5606601,3.0485475,0,0,0.69128907,5,0,-0.78103536,-0.20975627,-0.11289546,2.1159902,-0.81075823,-0.074342534,-0.037,2.2217565,-0.50128764,-0.054299999,-0.019991528,2.3577425,1.6533846,2.8874722,2.8874722,1.7248105,1.7248105,-1.429013,0,1.3829536,3.3766561,0,14,14,1,0,8,3.9375,7.1999998,6.2972159,2.9778559,5.2558231,2.3440254,1,0,1,0,0.85299999,-1.14662,3.509428,0,1,0,1,0,3,0,0,0,0.34865212,-0.34865212,0.43428743,0.84908867,45.216946,45.216946,0,8.458519,0,0,0,31.616989,0,0,0,0,13.566921,0,0.90583515,0.31361094,0.094164819,0.094164819,0.68638903,0,130.5094,45.18391,13.566921,13.566921,98.89241,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,1,0,0,0,0,1.9317,0,5.6876111,23.862217,0,0,3.185575,0,0,37.736813,98.752823,3.4728999,23.862217,0,0,3.185575,0,37.736813,5.6876111,98.752823,17.07,0.75787848,3.8073549,2.2623148,5.6119804,144.07632,144.76721,13.566921,0,0,0,122.05088,8.458519,13.566921,112.172,74,5,30 BrC(Br)C#N,Acetonitrile dibromo-,DSSTox2DMolFile,5.3979998,3252-43-5,11.386793,1,1,0,0,1,0,0,0,6,0,1,5,2,11.509775,1.9182959,0,2,2,0,0,1,0,1,0,0,0,2.6395078,-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 NCCc1ccc(C)cc1,p-Methylphenethylamine,NIST2DMolFile,2.96,3261-62-9,25.608309,1,1,0,0,1,0,6,0,23,1,2,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.1695135,-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=[N+]([O-])c1c(O)c(O)c(O)c([N+](=O)[O-])c1,Pyrogallol 4 6-dinitro- (7CI 8CI),Name2DMolFile,4.1799998,3264-71-9,21.041172,1,1,0,0,3,0,6,0,19,3,6,15,8,35.549362,1.8710191,0,0,6,0,0,4,0,2,7,0,0,2.8317006,-2.1254749,-0.45448342,0.66046,2.3423982,-2.0346773,-0.4977935,0.47587314,2.5197999,-1.9218184,-0.33840233,0.74131006,2.5201604,6.8848281,2,0.13333334,6,19,2,15,0,2,0.13333334,11,0,11.748559,6.9464116,3.0773504,3.5938582,6.8579483,3.4256811,1.5773503,2.1498299,0,0,1.13949,6,0,-0.73899704,-0.41825709,0.20480634,2.1901782,-0.81316769,-0.2054639,0.049918607,2.3391552,-0.49495682,-0.19038035,0.25031179,2.3816757,7.7429876,8.6992378,1.2844571,0.67993426,0.76605922,-1.8408076,0,6.0063987,4.6081848,-1.5778522,4.3259583,14,2.0897467,4.187355,13.066667,4.8884296,2.5714285,9.4630518,3.4503551,1.7768989,2.1767259,9,3,1,0,0.88099998,-1.87949,4.0883927,1,1,6,1,1,2,1,0,0,1.5804734,-1.5804734,0.2032648,0.16339408,0,8.0560684,0,24.267014,16.917038,0,13.399102,0,0,0,40.700764,0,67.862099,0,0.42653596,0.63412112,0.39638594,0.57346404,0.36587885,0.17707811,73.023842,108.56286,67.862099,98.178238,62.639225,30.316141,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,171.20209,0,0,0,171.20209,0,4,1,1,0,0,0,0.61979997,76.155678,14.171232,0,101.87002,0,0,0,17.643185,0,21.24378,4.4745202,14.171232,76.155678,101.87002,15.730285,5.513495,17.643185,0,0,152.33,0.56650949,4.9068904,2.5013988,7.5545635,171.20209,186.1122,0,0,0,0,62.639225,67.862099,40.700764,216.105,336,25,74 O=[N+]([O-])c1cc(O)c(O)cc1,4-Nitropyrocatechol,NIST2DMolFile,4.1700001,3316-09-4,18.201965,1,1,0,0,2,0,6,0,16,2,4,11,7,28.880585,1.8050365,0,0,6,0,0,5,0,1,4,0,0,2.4406667,-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 OCCCCc1ccccc1,1-Butanol 4-phenyl- (8CI),NIST3DMolFile,3.1199999,3360-41-6,27.737103,1,0,0,1,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,1.9786843,-2.5870843,-0.64940667,0.69729149,2.5454741,-2.5245559,-0.53807992,0.67738938,2.6339829,-2.3428195,-0.49986199,0.84226757,2.7918117,15.304898,4,0.36363637,6,25,0,11,5,4,0.36363637,19,0,7.9413114,6.6623921,6.2151785,6.9413114,5.4318519,4.0804648,3.7642369,4.7247448,0,0,0.70759177,8,0,-0.80238098,-0.39002743,0.079273045,2.281991,-0.87376261,-0.26386139,0.13827549,2.3966844,-0.52792954,-0.21605732,0.19305076,2.5387304,1.3312087,3.5184534,2.4179366,2.4526777,2.4526777,-2.3719032,0,3.0649538,4.6259952,0,14,14,1,0,9.090909,5.625,3.7869823,7.1800485,4.3262544,2.8439281,2.8238833,1,1,1,0,2.3559999,-1.93436,4.777123,0,1,6,1,1,4,0,0,0,0.25181055,-0.25181055,0.72321922,0.87536389,47.425484,0,0,22.058474,0,0,0,81.251015,0,0,0,13.566921,0,0,0.91742688,0.57709581,0.082573123,0.082573123,0.42290419,0,150.73497,94.817932,13.566921,13.566921,69.483955,0,0.5,1,0,0,0,0,1,0,0,0,1,0,164.3019,0,0,0,164.3019,0,4,0,1,0,0,1,2.00157,25.385227,0,0,20.926258,3.185575,18.868406,0,88.215919,37.736813,0,4.6465802,0,25.385227,0,3.185575,0,144.82114,20.926258,0,20.23,0.68403846,4.4594316,2.7664804,6.5423551,164.3019,192.35526,0,0,0,0,150.73497,0,13.566921,150.22099,182,10,46 BrCCC(=O)OC,Propionic acid 3-bromo- methyl ester (8CI),NIST2DMolFile,4.027,3395-91-3,16.361551,1,1,0,0,1,0,0,0,14,0,1,7,4,23.651484,1.6893917,0,1,4,0,0,7,0,0,2,0,0,2.8816717,-2.3580859,-0.18133236,0.052962035,2.4255817,-2.4067743,-0.025771078,0.41449678,2.4227128,-2.1233754,0.064731307,0.43514779,2.6756647,11.816449,2,0.33333334,0,13,1,6,3,3,0.5,12,0,5.6986704,5.6946712,2.9142137,2.9915638,3.3080604,3.0587802,0.85355341,0.90824831,0,0,1.2136927,5,0,-0.75024128,-0.34984621,-0.10703796,1.8511709,-0.84567273,-0.20107527,0.080313422,1.8773191,-0.48568863,-0.10981002,0.16608034,2.1024547,2.6796324,3.8887987,3.8887987,1.2837167,1.2837167,-1.2383527,0,0.95506066,2.9059658,0,14,14,1,0,7,4.1666665,3.8399999,8.7224026,5.403821,5.2004094,6.7334714,2,0,1,0,0.90700001,-0.97416002,3.1226888,1,1,0,1,0,2,0,0,0,0.6430375,-0.6430375,0.42429423,0.4643634,0,15.852162,15.808495,35.658428,0,14.708499,0,0,43.624847,0,0,0,16.070677,0,0.78282177,0.42121235,0.11339489,0.21717824,0.57878762,0.10378335,110.94394,59.695526,16.070677,30.779177,82.027588,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.72311,0,0,0,141.72311,0,3,1,0,0,0,0.5714286,0.94440001,0,7.7454643,34.862103,18.737934,0,35.383869,0,0,18.868406,45.954094,3.0427001,34.862103,0,0,0,0,18.868406,26.483398,81.337959,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,141.72311,131.78459,13.566921,0,0,0,110.94394,17.212255,13.566921,167.002,50,5,24 Brc1c([N+](=O)[O-])cc(Br)cc1,1 4-Dibromo-2-nitrobenzene,NIST2DMolFile,4.3699999,3460-18-2,21.36438,0,0,1,1,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,2,6,0,0,3,0,1,2,0,0,2.5185201,-2.0945332,-0.61501724,0.6479091,2.2126999,-1.9747146,-0.32939634,0.98115426,2.3857961,-1.8282156,-0.28369012,1.0762228,2.4923806,7.1156211,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,8.4236832,3.2320509,3.8533711,5.1090608,4.29075,1.7380339,2.4663265,0,0,1.3763572,5,0,-0.70810884,-0.4084852,0.053270791,1.9627767,-0.80907297,-0.16138373,0.39362291,2.1638839,-0.49108067,-0.11202544,0.52852476,2.2715113,3.3938067,1.8585333,1.8585333,3.7266469,3.7266469,-3.7850907,0,4.4855843,4.5413842,0,14,14,1,0,9.090909,3.5999999,2.2145329,10.301468,4.1333747,2.5722759,3.8708932,3,0,1,0,3.4719999,-4.3558898,4.7133298,1,1,6,1,1,1,0,0,0,0.60797656,-0.60797656,0.484355,0.42482644,33.869198,19.836529,2.2522078,0,0,6.6995511,0,87.249695,0,0,0,0,33.931049,0,0.77898723,0.65917057,0.18457013,0.22101279,0.34082946,0.036442645,143.20763,121.18075,33.931049,40.6306,62.657486,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,183.83823,0,0,0,183.83823,0,3,1,1,0,0,0,3.1198001,0,7.0856161,0,50.935009,0,6.110209,0,52.929554,0,94.664932,4.8496399,7.0856161,0,57.045216,0,2.7567475,52.929554,0,91.908188,45.82,0.68403846,4.4594316,2.2397416,6.6242061,183.83823,201.89455,0,0,0,0,149.90718,33.931049,0,280.90298,148,14,52 Clc1c(N)c(Cl)c(Cl)cc1Cl,Benzenamine 2 3 5 6-tetrachloro- (9CI),DSSTox2DMolFile,4.7600002,3481-20-7,22.380379,0,0,1,1,0,0,6,0,14,1,1,11,10,25.038307,1.7884505,0,0,6,4,0,3,0,1,0,0,0,2.6751878,-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,-0.40588316,0.0012435999,1.9290456,-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 Brc1c(F)c(F)nc(F)c1F,4-bromanyl-2 3 5 6-tetrakis(fluoranyl)pyridine,Chemidplus3DMolFile,2.8699999,3511-90-8,15.178,1,1,0,0,1,0,6,0,11,0,1,11,10,18.444107,1.6767371,0,1,5,0,4,0,0,1,0,0,0,2.6751878,-1.9669716,-0.70871085,0.58453584,2.1660008,-1.9934311,-0.30776003,1.0028229,2.2051761,-1.7575562,-0.38934144,0.94952971,2.3847291,7.4219999,0,0,6,11,0,11,1,0,0,5,0,8.5938578,6.4230323,2.5,2.8867514,5.036581,3.185123,1,1.3333334,0,0,1.4252042,5,0,-0.61993206,-0.44554877,-0.040404771,1.8342034,-0.78148031,-0.15060951,0.48180088,1.9106252,-0.4082126,-0.16232927,0.39108819,2.0690696,2.8553061,0,0,3.6594837,3.6594837,-3.4755967,0,3.742794,3.3575666,0,14,14,1,0,9.090909,3.1640625,1.6,8.3806286,2.8910344,1.4504006,2.2026079,1,0,1,0,2.8859999,-3.0195701,3.2725465,0,1,6,1,1,0,0,0,0,0.99023092,-0.99023092,0.25487107,0.20148616,0,2.2522078,0,18.041691,0,27.023714,0,43.624847,0,0,53.31712,0,0,0,0.81267303,0.67199671,0,0.187327,0.32800326,0.187327,117.23586,96.941971,0,27.023714,47.317612,27.023714,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,144.25958,0,0,0,144.25958,0,3,0,1,0,0,0.54545456,2.4005001,0,16.78553,35.626419,0,0,3.0551045,0,0,0,105.79455,3.1768999,0,76.625984,38.681522,0,0,0,0,45.954094,12.89,0.68403846,4.4594316,2.1073608,6.6431947,144.25958,161.35092,5.6825762,0,0,0,138.57701,0,5.6825762,229.95799,140,17,54 Clc1c(N)c([N+](=O)[O-])cc([N+](=O)[O-])c1,Benzenamine 2-chloro-4 6-dinitro-,NIST2DMolFile,4.1199999,3531-19-9,21.915173,1,1,0,0,0,0,6,0,18,1,1,14,9,38.793987,2.1552215,0,0,6,1,0,4,0,3,4,0,0,2.6951237,-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 O=C(NN)CCC,Butyrohydrazide,NIST2DMolFile,2.0280001,3538-65-6,16.70993,1,1,0,0,2,0,0,0,17,2,4,7,3,26.267588,1.5451522,0,0,4,0,0,10,0,2,1,0,0,2.8816717,-2.5061028,-0.32605511,0.33077231,2.4971209,-2.6998518,-0.29120961,0.3165715,2.5936594,-2.2679489,-0.17228161,0.40099815,2.7359231,10.57007,2,0.33333334,0,16,1,6,3,3,0.5,15,0,5.6986704,4.3998122,2.9142137,2.9915638,3.3080604,2.3034594,1.5606601,1.615355,0,0,0.83212376,5,0,-0.86733395,-0.35026324,0.040227436,2.0007186,-1.444925,-0.24061093,0.041553665,2.0312388,-0.52299803,-0.17376028,0.085593745,2.2215106,3.3219261,7.1341424,1.3479189,-0.46256688,-0.46256688,-0.039665222,0,1.0932765,2.8082962,0,14,14,1,0,7,4.1666665,3.8399999,5.5470357,3.1522384,2.756351,2.4979396,3,3,1,0,-0.31,-0.57337999,2.7943492,1,1,0,1,0,2,0,0,0,0.39187351,-0.39187351,0.68746734,0.68654096,66.697899,15.808495,0,0,0,12.949531,0,0,0,9.4210396,0,0,13.566921,0,0.77612644,0.19408314,0.11454303,0.22387354,0.80591685,0.10933052,91.927429,22.987961,13.566921,26.516451,95.455925,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.44389,0,0,0,118.44389,0,3,1,0,0,0,0.2857143,-0.2236,50.662895,5.2587838,23.862217,0,0,0,0,0,37.736813,33.326015,2.72381,23.862217,0,17.888229,0,32.774666,37.736813,5.2587838,33.326015,55.119999,0.80309099,3.5849626,2.1359327,5.2161746,118.44389,110.62897,13.566921,0,0,9.4210396,61.02544,12.949531,44.468914,102.137,50,5,24 N#CCc1ccc(N)cc1,4-Aminophenylacetonitrile,NIST2DMolFile,2.24,3544-25-0,21.614344,1,1,0,0,1,0,6,0,18,1,2,10,7,25.058651,1.3921472,0,0,8,0,0,8,0,2,0,0,0,2.1749735,-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 S=C=NC(c1ccccc1)c1ccccc1,Isothiocyanicacid diphenylmethyl ester (6CI 7CI 8CI),NIST2DMolFile,6.0510001,3550-21-8,35.974724,0,0,1,1,2,0,12,0,27,0,2,16,13,37.025246,1.3713053,0,0,14,0,0,11,0,1,0,0,1,1.9233481,-2.353725,-0.64896899,0.69766998,2.3490574,-2.1865821,-0.53807992,0.80591482,2.5107474,-2.0554516,-0.45314339,0.85431087,2.645119,14.485277,3,0.17647059,12,28,2,17,2,3,0.17647059,14,0,11.217332,9.5228119,7.850853,9.5102253,7.9150147,5.4928956,4.3987174,6.2996597,0,0,0.75366175,8,0,-0.7564882,-0.38944739,0.079462223,2.3179033,-0.63505065,-0.26386139,0.16445385,2.4854078,-0.4484463,-0.19412023,0.20625688,2.6273446,3.1674812,3.0193655,3.0193655,4.0446887,4.0446892,-4.4356093,0,7.5145898,6.8250675,1.2151811e-006,14,12.915359,1.0000178,7.2444851e-007,12.456747,6.6666665,3.495199,8.9469337,4.6720724,2.4044774,2.6125453,1,0,1,0,5.23,-4.2804098,7.1145511,0,1,13,1,2,3,0,0,0,0.32602462,-0.32602462,0.4932228,0.71806562,4.4170794,0,0,38.084061,0,0,0,158.08495,22.275568,0,0,5.6825762,0,0,0.97513574,0.81403536,0.024864228,0.024864228,0.18596463,0,222.86165,186.04309,5.6825762,5.6825762,42.501141,0,0.5,1,0,0,0,0,1,0,0,0,1,0,228.54424,0,0,0,228.54424,0,4,1,2,0,0,0,3.9742999,0,13.945737,0,0,6.37115,16.78553,0,176.43184,3.9819686,45.192028,6.9864998,0,16.78553,0,10.353119,0,176.43184,13.945737,45.192028,44.450001,0.56510133,5.0874629,2.7764401,7.71981,228.54424,284.2482,37.067089,0,0,0,169.20158,22.275568,37.067089,225.315,436,21,76 OCc1ccc(-c2ccccc2)cc1,p-Phenylbenzyl alcohol,NIST2DMolFile,3.9200001,3597-91-9,31.683516,0,0,1,1,1,0,12,0,26,1,2,14,13,31.086166,1.1956217,0,0,13,0,0,12,0,0,1,0,0,1.7797335,-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 BrC(C(=O)OCC)CBr,Propionic acid 2 3-dibromo- ethyl ester (6CI 7CI 8CI),DougDB3DMolFile,5.2080002,3674-13-3,21.838345,1,1,0,0,1,0,0,0,17,0,1,9,6,29.877228,1.757484,0,2,5,0,0,8,0,0,2,0,0,3.3546181,-2.4082503,-0.16857795,0.050793357,2.4676881,-2.5023453,-0.018588023,0.52264774,2.4142666,-2.1713593,0.066837788,0.56740767,2.743305,14.199656,3,0.375,0,16,1,8,3,4,0.5,15,0,7.276021,8.2359829,3.4915638,3.5689142,4.2187438,4.6235771,1.4040302,1.4486884,1,1,1.3819498,6,0,-0.76269966,-0.32347274,-0.10920664,1.9671412,-0.90808862,-0.19134225,0.19296041,1.9927434,-0.51370013,-0.10548275,0.32840765,2.2486813,2.9129195,3.7142181,3.7142181,2.5269463,2.5269463,-2.3693528,0,0.95523107,3.9603674,0,14,14,1,0,9,4.8395061,3.5555556,13.741343,7.7966347,6.0228672,11.904026,2,0,1,0,2.0409999,-2.51298,4.2906179,1,1,0,1,0,3,0,0,0,0.71336156,-0.71336156,0.39677298,0.42154324,29.408449,15.852162,0,24.310682,0,14.708499,0,0,87.249695,0,0,0,13.566921,2.503756,0.83593202,0.55074775,0.085664511,0.16406795,0.44925222,0.078403443,156.821,103.32037,16.070677,30.779177,84.279793,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,187.60017,0,0,0,187.60017,0,3,1,0,0,0,0.66666669,1.7079,0,7.7454643,39.142429,39.664192,0,0,0,0,0,125.2342,4.3141999,34.862103,0,0,4.2803254,0,0,47.409657,125.2342,26.299999,0.71696228,4,2.3553886,5.9909067,187.60017,182.25047,13.566921,0,0,0,156.821,17.212255,13.566921,259.92499,98,9,34 Clc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1,Benzene 1 5-dichloro-2 4-dinitro-,DSSTox2DMolFile,5.7199998,3698-83-7,21.661587,1,1,0,0,0,0,6,0,16,0,0,14,10,34.490227,2.1556392,0,0,6,2,0,2,0,2,4,0,0,2.6860769,-2.0625415,-0.59685963,0.632002,2.3001752,-2.006757,-0.32980219,0.95113605,2.422965,-1.8629847,-0.31499785,0.94973832,2.5023041,5.538414,2,0.14285715,6,16,2,14,1,2,0.14285715,8,0,10.878315,7.9499078,3.1547005,3.7236147,6.430428,3.9661043,1.6547005,2.2996597,0,0,1.1593504,6,0,-0.6764437,-0.4182893,0.052471254,2.0912576,-0.81281668,-0.13880217,0.40338475,2.2341855,-0.49494386,-0.115614,0.41917455,2.3207521,6.142478,1.9568815,1.9568815,3.692117,3.692117,-4.0785007,0,5.9216862,4.8657703,0,14,14,1,0,12.071428,4.6799998,2.75,10.641063,4.0824018,2.3796439,3.1029353,6,0,1,0,3.03,-4.4339199,4.6672812,1,1,6,1,1,2,0,0,0,1.1847095,-1.1847095,0.25702897,0.21800554,15.808495,8.0560684,9.0394926,15.808495,0,0,13.399102,0,59.163895,0,0,0,67.862099,0,0.57035947,0.67160606,0.3587974,0.42964053,0.32839394,0.07084313,107.87644,127.02599,67.862099,81.2612,62.111652,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,189.13765,0,0,0,189.13765,0,3,1,1,0,0,0,2.8097999,0,14.171232,0,101.87002,0,0,7.0012131,35.286369,0,83.810783,4.9770799,14.171232,0,101.87002,7.0012131,5.513495,35.286369,0,78.297287,91.639999,0.59167278,4.8073549,2.5049582,7.3390279,189.13765,202.68419,0,0,0,0,121.27554,67.862099,0,236.998,287,21,68 Ic1cc(F)cc([N+](=O)[O-])c1,3-Nitro-5-fluoro-1-iodobenzene,NIST2DMolFile,4.0900002,3819-88-3,21.171379,1,1,0,0,0,0,6,0,14,0,0,11,9,31.038307,2.2170219,0,0,6,0,1,3,1,1,2,0,0,2.4734974,-2.0806143,-0.64278322,0.63008922,2.2211688,-2.0186,-0.37813148,0.97810745,2.3194263,-1.8409975,-0.33241138,1.1135097,2.51454,9.3286209,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,7.4091883,3.2320509,3.8533711,5.0922241,3.7775197,1.7320508,2.4494898,0,0,1.4695603,5,0,-0.67819971,-0.424512,0.03173048,1.9721507,-0.80914766,-0.20194981,0.35547358,2.0987935,-0.49108365,-0.14697114,0.44063237,2.2911994,3.4332032,2.2336769,2.2336769,3.1305802,3.1305802,-3.4851835,0,4.6143875,4.5153389,0,14,14,1,0,9.090909,3.5999999,2.5,8.7772284,3.4625843,2.3964558,2.7628994,3,0,1,0,3.2950001,-3.4616101,4.6489754,1,1,6,1,1,1,0,0,0,0.76278275,-0.76278275,0.38112667,0.33862427,18.848589,19.836529,24.82934,0,0,6.6995511,0,46.990013,0,0,0,11.908636,33.931049,0,0.67775983,0.56935471,0.28114966,0.3222402,0.43064532,0.041090522,110.50447,92.829697,45.839684,52.539234,70.214012,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,163.0437,0,0,0,163.0437,0,3,1,1,0,0,0,2.3385,0,7.0856161,10.780661,50.935009,0,0,0,52.929554,0,74.498871,4.5771399,7.0856161,14.960114,61.715668,0,2.7567475,52.929554,0,56.782009,45.82,0.68403846,4.4594316,2.2633255,6.6190095,163.0437,179.6272,0,0,0,0,129.11266,33.931049,0,266.99701,150,13,52 O=C/C=C/CCCCCCC,(E)-dec-2-enal,Chemidplus3DMolFile,4.8499999,3913-81-3,30.404274,0,0,1,2,1,0,0,0,29,0,1,11,9,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,2.7018726,-2.6818421,-0.42394015,0.41687116,2.6125867,-2.5076377,-0.33035415,0.49551457,2.786226,-2.4286098,-0.26923755,0.52938348,2.8679252,20.635727,7,0.69999999,0,28,2,10,7,7,0.69999999,26,0,8.3639612,7.3829398,6.9746914,7.3639612,5.4142137,4.517724,4.2820215,4.7071066,0,0,0.67935735,10,0,-0.80179226,-0.31314653,0.005028279,2.3580518,-0.80509579,-0.22003342,0.086237237,2.5070963,-0.53177434,-0.15774582,0.1006488,2.5834355,1.6467699,2.7038455,2.7038455,4.2390299,4.2390299,-3.6069803,0,1.6113262,4.7704763,0,14,14,1,0,11,10,10,9.3034601,8.3017921,8.1646557,7.0213995,1,0,1,0,3.5,-3.5410399,4.9699264,1,1,1,1,0,7,0,0,0,0.30590656,-0.30590656,0.76467764,0.92562366,140.06792,0,0,0,22.058474,0,0,45.216946,0,0,0,0,13.566921,0,0.81396836,0.15339498,0.070844874,0.18603164,0.846605,0.11518677,155.8764,29.375416,13.566921,35.625397,162.12639,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,1,0,0,0,1,3.102,0,0,44.007435,0,0,0,0,35.286369,113.21043,33.326015,4.8579998,23.862217,0,0,0,0,148.4968,0,53.471233,17.07,0.64681429,4.321928,3.1036434,6.5080428,191.5018,200.34964,13.566921,0,0,0,155.8764,22.058474,13.566921,154.25299,220,8,38 BrCC(=O)Nc1c(O)ccc([N+](=O)[O-])c1,Acetanilide 2-bromo-2'-hydroxy-5'-nitro- (8CI),NIST2DMolFile,3.8699999,3947-58-8,27.205551,1,1,0,0,2,0,6,0,22,2,4,15,9,44.456013,2.0207279,0,1,8,0,0,7,0,2,4,0,0,2.4811342,-2.2797782,-0.58764815,0.5141328,2.3223255,-2.3961811,-0.5692569,0.63735449,2.4320936,-1.9619217,-0.35037982,0.79302841,2.6333733,11.816449,3,0.2,6,22,2,15,2,4,0.26666668,14,0,11.422285,9.0222902,4.4391575,5.1378284,7.0409126,4.9968038,2.0915873,2.8745749,0,0,1.1473922,8,0,-0.80217069,-0.45176086,0.082769006,2.1818891,-1.0066259,-0.30474815,0.16756505,2.3073814,-0.49135503,-0.23484643,0.31298947,2.4583333,5.8643379,8.344183,3.3951812,2.0646231,2.0161297,-2.7711999,0,5.6544466,5.5294013,-0.27616963,7.4184608,14,1.8027246,0.19267938,13.066667,5.915,3.8109641,10.970659,4.8992648,3.1216505,3.5832112,6,2,1,0,1.493,-3.1087799,5.4770885,1,1,6,1,1,3,0,0,0,1.2528886,-1.2528886,0.23121087,0.21488768,15.808495,35.645023,15.158071,15.852162,0,19.649082,0,0,43.624847,0,13.566921,5.6825762,47.497971,0,0.65724838,0.51943541,0.25027889,0.34275162,0.48056456,0.092472732,139.65552,110.37231,53.180546,72.829628,102.11283,19.649082,0.5,1,0,0,0,0,1,0,0,0,1,0,212.48515,0,0,0,212.48515,0,4,1,1,0,0,0.06666667,1.6338,25.385227,30.35515,23.862217,69.672943,0,0,0,52.929554,0,56.711018,5.7184901,30.947832,25.385227,50.935009,5.2434282,23.524246,52.929554,23.996719,45.954094,95.150002,0.56650949,4.9068904,2.8128421,7.5152617,212.48515,233.57489,13.566921,0,0,5.6825762,132.78815,46.880581,32.816418,275.05798,378,20,70 Brc1ccc(C(C)(C)C)cc1,1-bromo-4-tert-butylbenzene,NIST2DMolFile,3.75,3972-65-4,29.31831,0,0,1,1,0,0,6,0,24,0,0,11,11,28.714102,1.1964209,0,1,10,0,0,13,0,0,0,0,0,2.4274511,-2.630975,-0.45381942,0.47716773,2.5763221,-2.5352318,-0.25454566,0.60190743,2.6794879,-2.3688772,-0.19189109,0.68311656,2.8446584,15.501691,0,0,6,24,0,11,2,1,0.090909094,18,0,8.4831276,8.7733622,6.809401,7.4831276,4.9990187,4.5533476,3.5713673,4.4216685,0,0,0.92081904,6,0,-0.7920987,-0.34403574,-0.04061614,2.3560295,-0.72852844,-0.15190195,0.054795623,2.5016923,-0.52145797,-0.094656326,0.12811206,2.6317158,0.31402624,1.6451371,1.6451371,4.6915035,4.6915035,-3.7083869,0,3.1803761,5.0613885,0,14,14,1,0,9.090909,3.1640625,2.5,9.0893536,3.1634629,2.4994853,2.6139848,0,0,1,0,4.2030001,-4.4948502,5.244031,0,1,6,1,1,1,0,0,0,0.079330914,-0.079330914,0.4354693,0.61765516,122.09454,0,0,0,0,0,0,77.450378,0,0,0,0,0,0,1,0.38813505,0,0,0.61186498,0,199.54492,77.450378,0,0,122.09454,0,0.5,1,0,0,0,0,1,0,0,0,1,0,199.54492,0,0,0,199.54492,0,3,0,1,0,0,1,3.7465999,0,0,0,0,3.185575,3.0551045,0,70.572739,0,145.93214,5.2842002,0,0,3.0551045,3.185575,0,70.572739,0,145.93214,0,0.68403846,4.4594316,2.3829169,6.5980496,199.54492,217.21313,0,0,0,0,199.54492,0,0,213.118,152,13,54 C(C)(C)(C)c1ccncc1,4-tert-butylpyridine,NIST2DMolFile,3.2,3978-81-2,25.608309,1,1,0,0,1,0,6,0,23,0,1,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.4284251,-2.6292977,-0.29490867,0.29848415,2.5766222,-2.535584,-0.25225735,0.37692311,2.6769209,-2.3686419,-0.12050341,0.46039078,2.8427622,15.531691,0,0,6,23,0,10,2,1,0.1,17,0,7.612884,6.7566147,6.309401,6.9057775,4.6051717,3.5104146,2.9940169,3.6051717,0,0,0.68158519,5,0,-0.7919845,-0.30901816,-0.092869952,2.3294573,-0.73561716,-0.234063,-0.012171739,2.4433708,-0.52153516,-0.13131419,0.048248746,2.5855865,2.0929158,2.1944902,2.1944902,3.0768969,3.0885704,-2.5099089,0,3.063014,4.3231826,0.026857212,14,8.5591154,1.1316104,0.016230261,8.1000004,2.9387755,2.2857144,6.1425581,2.1515236,1.6254787,1.3215859,1,0,1,0,2.8566,-2.1463201,4.3678098,0,1,6,1,1,1,0,0,0,0.26205146,-0.26205146,0.37610936,0.92477602,119.84234,40.59901,0,0,0,0,0,2.2085397,0,0,0,5.6825762,0,0,0.96624196,0.046878155,0.033758052,0.033758052,0.95312184,0,162.64989,7.8911157,5.6825762,5.6825762,160.44135,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.33246,0,0,0,168.33246,0,3,0,1,0,0,0.5,2.3791001,0,16.78553,0,0,3.185575,0,0,69.71508,0,99.978043,4.2937002,0,16.78553,0,3.185575,0,69.71508,0,99.978043,12.89,0.72192812,4.321928,2.1811337,6.3317261,168.33246,179.15002,5.6825762,0,0,0,162.64989,0,5.6825762,135.20999,114,11,48 S=C=Nc1ccc(N=C=S)cc1,Isothiocyanic acid 1 4-phenylenedi-,NIST2DMolFile,6.3470001,4044-65-9,24.747171,0,0,2,3,4,0,6,0,16,0,4,12,6,28,1.75,0,0,8,0,0,4,0,2,0,0,2,2.1484804,-2.1365309,-0.63920915,0.70642787,2.1202791,-1.8998671,-0.53807992,0.80591482,2.3704474,-1.8067291,-0.49986199,0.87554157,2.453192,9.2928276,2,0.16666667,6,16,4,12,0,2,0.16666667,6,0,8.8115549,7.6533179,4.309401,5.3973413,5.8637033,3.9405394,1.8213673,2.6329932,0,0,0.87986261,9,0,-0.73506057,-0.37707525,0.084522642,1.9327123,-0.63120288,-0.26386139,0.25343519,2.1692369,-0.38597807,-0.18788753,0.36649236,2.2752388,6.2351704,1.8271487,1.8271487,2.9210043,2.9210043,-3.8010969,0,6.1995864,5.2450032,0,14,14,1,0,10.083333,5.6122451,3.515625,7.9542384,4.3218956,2.6562982,2.8647823,2,0,1,0,4.4679999,-3.7520599,5.494523,0,1,8,1,1,2,0,0,0,0.58681673,-0.58681673,0.2746343,0.36751366,63.233978,13.399102,0,62.769024,0,0,0,0,44.551136,0,0,11.365152,0,0,0.94181216,0.28628275,0.058187824,0.058187824,0.71371722,0,183.95323,55.916286,11.365152,11.365152,139.4021,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,195.31839,0,0,0,195.31839,0,5,1,1,0,0,1,3.1552,0,27.891474,0,0,0,33.57106,0,70.572739,0,95.897552,5.5816002,0,33.57106,0,0,5.513495,70.572739,27.891474,90.384056,88.900002,0.65002245,4.5849624,2.8314564,6.8046589,195.31839,213.93567,74.134178,0,0,0,76.63308,44.551136,74.134178,192.26601,224,13,52 ClC(C(=O)C)C,2-Butanone 3-chloro-,NIST2DMolFile,3.2690001,4091-39-8,14.689551,1,1,0,0,1,0,0,0,13,0,1,6,4,20.454231,1.5734024,0,0,4,1,0,7,0,0,1,0,0,3.077395,-2.3833859,-0.031159602,0.030626277,2.4540057,-2.4373279,0.123,0.30659491,2.4428,-2.1484501,0.1057,0.32457438,2.7030187,9.0304489,1,0.2,0,12,1,5,3,1,0.2,11,0,5.1547008,4.6194921,3.0773504,3.1547005,2.6427345,2.2248032,1.3660254,1.4880339,1,1,0.9204787,3,0,-0.71816248,-0.19415917,-0.12937373,1.8696702,-0.87887794,-0.037,-0.0072668893,1.9064798,-0.49395204,-0.054299999,0.11322862,2.1124043,1.9422109,2.6725383,2.6725383,1.2239456,1.2239456,-1.1308489,0,0.68983263,2.4948895,0,14,14,1,0,6,2.2222223,3,6.5457029,2.4735858,3.4066484,2.6985598,1,0,1,0,0.98699999,-1.02174,2.6689487,1,1,0,1,0,1,0,0,0,0.40182564,-0.40182564,0.41250247,0.73357284,29.408449,29.408449,4.5197463,8.458519,0,0,0,0,0,29.581947,0,0,13.566921,0,0.88196933,0.37539023,0.11803067,0.11803067,0.62460977,0,101.37711,43.148869,13.566921,13.566921,71.795166,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,114.94403,0,0,0,114.94403,0,2,1,0,0,0,1,1.2027,0,5.6876111,28.588043,0,0,0,0,0,0,105.80067,2.5996001,23.862217,0,0,4.7258277,0,0,5.6876111,105.80067,17.07,0.85240519,3.321928,1.5655962,4.7883415,114.94403,108.09158,13.566921,0,0,0,92.918594,8.458519,13.566921,106.55199,29,4,22 O=[N+]([O-])c1c(O)c([N+](=O)[O-])cc(C(C)(C)C)c1,Phenol 4-(1 1-dimethylethyl)-2 6-dinitro-,NIST2DMolFile,4.8000002,4097-49-8,31.811516,1,1,0,0,1,0,6,0,29,1,2,17,12,51.032978,1.7597579,0,0,10,0,0,12,0,2,5,0,0,2.909852,-2.6254756,-0.29819623,0.31571555,2.5885272,-2.5347819,-0.17308226,0.37899238,2.6871655,-2.3694265,-0.085581474,0.50064039,2.8470204,15.630484,2,0.11764706,6,29,2,17,2,3,0.17647059,21,0,13.378315,9.6293344,6.6547008,7.2236147,7.6417532,4.8058176,3.4047005,4.088335,0,0,0.92708296,6,0,-0.78987443,-0.40795088,-0.083066009,2.5084019,-0.81282771,-0.16120771,0.011714815,2.6143801,-0.52233076,-0.11291222,0.1767,2.7275336,6.2540269,5.2893753,2.6141703,3.8614502,3.7032039,-3.7043424,0,5.6421423,6.0166245,-0.99914175,3.9339926,14,1.0069417,4.2092814,15.058824,5.3254437,3.4844444,11.367946,3.9432566,2.5404871,2.6368663,7,1,1,0,3.0369999,-4.6229701,5.739965,0,1,6,1,1,3,0,0,0,1.2203196,-1.2203196,0.26118383,0.21161731,88.225349,39.673058,0,0,0,8.458519,13.399102,2.2085397,0,0,13.566921,0,67.862099,0,0.61558616,0.35835415,0.29076248,0.38441381,0.64164585,0.093651339,143.67387,83.637558,67.862099,89.719719,149.75603,21.857622,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,233.39359,0,0,0,233.39359,0,4,1,1,0,0,0.23529412,2.5060999,25.385227,14.171232,0,101.87002,3.185575,0,0,35.286369,0,110.73497,6.01156,14.171232,25.385227,101.87002,8.4290028,5.513495,35.286369,0,99.978043,111.87,0.52255934,5.0874629,2.5654423,7.9257059,233.39359,246.06104,0,0,0,0,151.96457,67.862099,13.566921,240.215,474,27,86 O=[N+]([O-])c1cc([N+](=O)[O-])cc(C#N)c1,Benzonitrile 3 5-dinitro-,NIST2DMolFile,4.2199998,4110-35-4,20.828379,1,1,0,0,1,0,6,0,17,0,1,14,8,32.325607,1.9015064,0,0,7,0,0,3,0,3,4,0,0,2.5984786,-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 OCC(N)CCC,1-Pentanol 2-amino-,NIST2DMolFile,2.3280001,4146-04-7,19.37031,1,1,0,0,2,0,0,0,20,2,4,7,5,26.723206,1.3361603,0,0,5,0,0,13,0,1,1,0,0,2.83182,-2.6499109,-0.34222353,0.4496963,2.5984192,-2.7800624,-0.30879682,0.44569737,2.6484077,-2.3992689,-0.25655529,0.50441962,2.8442483,13.551691,3,0.5,0,19,0,6,5,3,0.5,19,0,5.6986704,4.7232347,3.6986706,3.6986706,3.3080604,2.6731644,2.0236034,2.0236034,1,1,0.76604795,5,0,-0.83130598,-0.27374521,0.043199755,2.1869864,-1.3634993,-0.22416052,0.035985567,2.2108712,-0.52719665,-0.16551909,0.090770543,2.3997357,3.3595724,3.3232539,1.2373625,-1.8850092,0.4890171,-0.34775579,0,0,2.9537866,0.99578393,14,4.6267409,1.0276392,3.260339,7,4.1666665,3.8399999,7,4.1666665,3.8399999,4.1666665,2,3,1,0,0.198,-0.12356,3.0070176,0,1,0,1,0,3,0,0,0,0.34894913,-0.34894913,0.57582158,0.62704438,61.02544,0,6.6995511,0,22.058474,0,0,0,0,17.742489,0,13.566921,0,0,0.70580107,0.25855699,0.11203732,0.29419893,0.74144298,0.18216161,85.467476,31.30941,13.566921,35.625397,89.783463,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.09287,0,0,0,121.09287,0,3,0,0,0,0,0.2857143,0.1061,58.282413,0,3.9819686,20.926258,0,0,0,0,37.736813,33.326015,2.9969201,0,25.385227,0,3.9819686,32.897186,37.736813,20.926258,33.326015,46.25,0.80309099,3.5849626,2.1359327,5.2161746,121.09287,117.56574,0,0,0,0,89.783463,0,31.30941,103.165,50,5,24 ClC(C(=O)O)CC,Butyricacid 2-chloro- (6CI 7CI 8CI),NIST2DMolFile,2.648,4170-24-5,15.491551,1,1,0,0,2,0,0,0,14,2,4,7,4,23.651484,1.6893917,0,0,4,1,0,7,0,0,2,0,0,3.1946843,-2.4663084,-0.35473385,0.30657741,2.5115175,-2.4708838,-0.26976725,0.4399024,2.5530612,-2.2400031,-0.15914904,0.53087336,2.7414169,9.0304489,2,0.33333334,0,13,1,6,3,2,0.33333334,12,0,5.8618073,4.7738123,2.784457,2.8618073,3.1807392,2.4864149,1.4040302,1.4486884,1,1,1.0028036,4,0,-0.75964993,-0.36733997,0.013114982,1.9354662,-0.91326916,-0.25333515,0.13461262,1.984562,-0.51722527,-0.16894107,0.21678706,2.1596906,2.5128956,4.68681,1.7715682,0.64144206,0.83390254,-0.89932454,0,0.95460194,2.7105372,-0.9996466,3.5483873,14,1.0031669,4.7383084,7,3.0612245,2.6666667,7.5325375,3.3396444,2.9533458,3.593714,2,1,1,0,1.425,-0.88063997,2.825356,1,1,0,1,0,2,0,0,0,0.51247644,-0.51247644,0.61661386,0.50785089,45.216946,0,0,4.5197463,0,0,14.708499,0,0,43.148869,0,0,13.566921,0,0.76662934,0.46810275,0.11197434,0.23337068,0.53189725,0.12139634,92.885559,56.71579,13.566921,28.275419,64.44519,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,121.16098,0,0,0,121.16098,0,2,1,0,0,0,0,1.0884,0,7.7454643,28.588043,25.385227,0,0,0,0,18.868406,72.474655,2.7567799,23.862217,0,25.385227,4.7258277,0,18.868406,7.7454643,72.474655,37.299999,0.80309099,3.5849626,1.8841729,5.2511854,121.16098,115.17211,0,0,0,0,79.318634,14.708499,27.133842,122.55099,46,6,26 OC(C#C)CC,1-Pentyn-3-ol,NIST2DMolFile,1.822,4187-86-4,14.936344,1,1,0,0,1,0,0,0,14,1,2,6,5,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.8098445,-2.4811974,-0.42720333,0.49434316,2.4707816,-2.4691124,-0.45156246,0.41008604,2.5278184,-2.2543173,-0.30955723,0.63486081,2.6952422,8.745656,1,0.2,0,13,0,5,3,2,0.40000001,12,1,4.9915638,3.809021,3.3618073,3.9915638,2.8080604,1.9509043,1.6927054,2.23071,1,1,0.70608479,4,0,-0.77722031,-0.30566731,0.060644846,1.889944,-0.87909418,-0.28708389,-0.017009368,1.9335427,-0.5227766,-0.17523375,0.1580634,2.1092033,1.2749681,3.5267038,2.1326466,0.62497759,0.62497759,-0.4656806,0,1.0986122,2.4297061,0,14,14,1,0,6,3.2,3,4.6244965,2.3116646,2.027776,1.7817142,1,1,1,0,0.97799999,-0.83563,2.5678144,0,1,0,1,0,2,0,0,0,0.26606596,-0.26606596,0.81084508,0.78476071,45.216946,0,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.80414748,0.52271223,0.12063847,0.1958525,0.47728777,0.075214028,90.433891,58.783867,13.566921,22.02544,53.675465,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,0,0.390508,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,18.868406,33.326015,2.5130799,0,25.385227,0,23.499224,0,18.868406,31.488184,33.326015,20.23,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,84.117996,31,4,20 O=[N+]([O-])c1cnc(N)cc1,5-nitropyridin-2-amine,Chemidplus3DMolFile,3.22,4214-76-0,17.037966,1,1,0,0,1,0,6,0,15,1,2,10,5,28.62919,1.9086127,0,0,5,0,0,5,0,3,2,0,0,2.3101141,-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,-0.18647379,0.25353655,2.2057688,5.6262302,5.8062963,2.1291635,0.37427419,0.37435928,-1.2821882,0,4.5198135,3.5554707,0.00019860135,14,10.701932,1.0018933,0.00011841088,8.1000004,3.4082839,2.2857144,5.1004658,2.0191116,1.2870003,1.0298409,5,2,1,0,0.34099999,-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 Clc1cnc(O)cc1,5-Chloropyridin-2-ol,DSSTox2DMolFile,2.25,4214-79-3,15.549172,1,1,0,0,2,0,6,0,12,1,3,8,5,23.40991,1.9508258,0,0,5,1,0,4,0,1,1,0,0,2.2646422,-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,-0.0019723945,9.7032413,12.38522,1.1850646,1.9791896,6.125,2.52,1.8,5.2538371,2.1077666,1.4725032,1.3842328,2,1,1,0,1.362,-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 BrCCCCCC(=O)O,Hexanoic acid 6-bromo-,NIST2DMolFile,3.0309999,4224-70-8,22.548723,1,0,0,1,2,0,0,0,20,2,4,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,2.7601418,-2.6093173,-0.36001548,0.31100413,2.5866613,-2.5008225,-0.27670485,0.5059191,2.7096033,-2.3661923,-0.16735961,0.59414828,2.8353441,14.273277,5,0.625,0,19,1,8,6,5,0.625,18,0,7.112884,6.8549566,4.0355339,4.112884,4.2700558,4.1700144,2.3535533,2.4082482,0,0,1.1132123,7,0,-0.78542399,-0.35782769,0.017684324,2.1713579,-0.87256044,-0.21806262,0.17336001,2.2796247,-0.52717876,-0.17329952,0.24284476,2.4024909,2.6204407,5.2761226,2.4680099,1.3997887,1.4785903,-1.4691985,0,0.95450515,3.8146627,-0.99037135,4.9877667,14,1.0557886,2.7680008,9,6.125,8,10.64959,7.4117479,9.8885908,8.7702303,2,1,1,0,1.969,-1.16714,4.0332708,1,1,0,1,0,5,0,0,0,0.49169523,-0.49169523,0.61311722,0.53203124,47.425484,31.660658,0,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.82816863,0.4300046,0.082446955,0.17183134,0.5699954,0.089384392,136.27791,70.75869,13.566921,28.275419,93.79464,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.55333,0,0,0,164.55333,0,4,1,0,0,0,0,2.0263,0,7.7454643,23.862217,44.123161,0,0,0,0,75.473625,45.954094,3.9897799,23.862217,0,25.385227,0,0,75.473625,26.483398,45.954094,37.299999,0.71696228,4,2.6734166,5.9311342,164.55333,165.25868,0,0,0,0,122.71099,14.708499,27.133842,195.056,114,6,32 O=C(OC=C)C(=C)C,ethenyl 2-methylprop-2-enoate,Chemidplus3DMolFile,2.3800001,4245-37-8,17.498344,1,1,0,0,1,0,0,0,16,0,1,8,5,22.490225,1.4056391,0,0,6,0,0,8,0,0,2,0,0,3.2567463,-2.226295,-0.18989119,0.055434421,2.2531276,-2.1821752,-0.083398104,0.123,2.3265393,-1.9705951,0.046730381,0.19049698,2.5179954,11.619656,1,0.14285715,0,15,3,7,1,3,0.42857143,12,0,6.5689139,4.8080606,3.9915638,4.8618073,3.6807392,2.1557522,1.5118017,2.1951406,0,0,0.76013976,5,0,-0.73347276,-0.30490652,-0.10456558,1.8393778,-0.82778901,-0.21447195,-0.037,1.8990692,-0.47558677,-0.11475428,-0.025581772,2.0958612,2.2576602,3.2837369,3.2837369,1.5228508,1.5228508,-1.4116871,0,2.7251709,3.1127567,0,14,14,1,0,8,3.9375,3.6734693,5.5963559,2.5910037,2.2889681,1.8125223,2,0,1,0,1.007,-0.68334001,3.1803849,1,1,0,1,0,2,0,0,0,0.53000343,-0.53000343,0.55862784,0.51107031,90.433891,0,22.058474,0,0,14.708499,0,0,0,0,0,0,16.070677,0,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,1,0,0,0,0.5,1.2492,0,7.7454643,34.862103,0,0,3.185575,0,19.701038,0,97.527603,3.1103001,34.862103,0,0,3.185575,0,19.701038,7.7454643,97.527603,26.299999,0.75787848,3.8073549,2.1893919,5.6363759,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,112.128,70,7,30 OC1Cc2c(cccc2)C1,2 3-dihydro-1H-inden-2-ol,Chemidplus3DMolFile,2.3099999,4254-29-9,23.309931,1,1,0,0,1,0,6,0,20,1,2,10,9,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.0079341,-2.4581571,-0.51988786,0.61420715,2.6018915,-2.5396044,-0.53097951,0.63281977,2.5949702,-2.229708,-0.40887851,0.7222904,2.8580165,10.93207,0,0,6,21,0,11,1,0,0,15,0,6.9746914,5.7481785,5.3009648,5.9746914,4.8601732,3.6091526,3.3509536,4.2828231,0,0,0.74832928,5,0,-0.79807603,-0.3422443,0.086514004,2.3182974,-0.89780581,-0.35676414,0.10618529,2.3881378,-0.52557802,-0.20812941,0.16195457,2.5867612,1.3209285,3.3053725,2.1590021,1.4499776,1.4499776,-1.6460373,0,3.0649536,4.0017791,0,14,14,1,0,6.6942148,2.5599999,1.2409972,5.1486006,1.9044242,0.89816803,0.9805119,1,1,1,0,1.499,-1.40124,4.0712252,0,1,10,1,2,0,0,0,0,0.2790927,-0.2790927,0.57556891,0.796965,0,31.616989,0,8.458519,0,0,0,67.651054,0,0,0,13.566921,0,0,0.88814801,0.66959882,0.11185201,0.11185201,0.33040115,0,107.72657,81.217979,13.566921,13.566921,40.075508,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.29349,0,0,0,121.29349,0,3,0,2,0,0,0,1.14604,25.385227,0,6.4686494,0,6.37115,37.736813,0,70.572739,0,0,3.9856801,0,25.385227,0,12.839799,0,108.30955,0,0,20.23,0.76016748,4.4594316,2.1091723,6.3333778,121.29349,165.8334,0,0,0,0,107.72657,0,13.566921,134.17799,108,11,52 Cc1oc2c(c1)cccc2,2-methyl-1-benzofuran,NIST2DMolFile,3.6199999,4265-25-2,21.976343,1,1,0,0,0,0,9,0,18,0,0,10,7,22.529325,1.2516291,0,0,9,0,0,8,0,0,1,0,0,2.0189509,-2.1465564,-0.60196161,0.60027379,2.2441571,-2.0349677,-0.47194433,0.74790198,2.4029655,-1.9206705,-0.44276798,0.78389907,2.536442,10.661656,0,0,10,19,0,11,1,0,0,9,0,6.9746914,5.7949996,5.3867512,6.2675848,4.8601732,3.3129489,2.9047005,4.0436769,0,0,0.73251206,5,0,-0.83785588,-0.37933943,0.051786266,2.1252365,-0.60413581,-0.24394304,0.16851629,2.3077774,-0.48261148,-0.20080972,0.19487932,2.4305906,0.48348811,2.2325258,2.2325258,2.4161789,2.4161789,-2.4111514,0,4.5111051,4.026124,0,14,14,1,0,6.6942148,2.5599999,1.2409972,4.6919003,1.7137562,0.79975605,0.80407733,1,0,1,0,2.3900001,-3.1436,4.12321,0,1,10,1,2,0,0,0,0,0.45774963,-0.45774963,0.31638336,1,81.251015,29.408449,16.917038,0,0,0,0,0,0,0,0,0,0,2.503756,0.98075223,0.01924778,0.01924778,0.01924778,0.98075223,0,127.5765,2.503756,2.503756,2.503756,127.5765,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.08026,0,0,0,130.08026,0,3,0,2,0,0,1,2.74122,0,0,0,0,5.4488211,9.5073462,0,95.625099,0,33.326015,4.0950999,9.5073462,0,0,5.4488211,7.4091749,88.215919,0,33.326015,13.14,0.76016748,4.4594316,2.1091723,6.3333778,130.08026,169.41428,0,0,0,0,110.65946,19.420795,0,132.162,108,11,52 BrCCCCCCO,1-Hexanol 6-bromo-,NIST2DMolFile,3.007,4286-55-9,23.080309,1,0,0,1,1,0,0,0,21,1,2,8,7,28.623175,1.3630083,0,1,6,0,0,13,0,0,1,0,0,2.5300605,-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 O=C(C=C)CCCCC,oct-1-en-3-one,Chemidplus3DMolFile,4.9200001,4312-99-6,24.217102,1,0,0,1,1,0,0,0,23,0,1,9,7,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,2.9053898,-2.6211889,-0.34802625,0.26408973,2.577637,-2.4772739,-0.26288551,0.2754415,2.7265248,-2.3754144,-0.1671143,0.4135972,2.8266401,16.262897,5,0.625,0,22,2,8,5,5,0.625,20,0,7.112884,6.0211325,5.612884,6.112884,4.3080606,3.4617078,3.2575836,3.73071,0,0,0.68640929,7,0,-0.79631859,-0.33174565,-0.033616904,2.2181733,-0.80824089,-0.20989065,-0.017465934,2.3339529,-0.53055358,-0.1569525,0.098896362,2.4447262,1.6920203,2.7476311,2.7476311,2.6490145,2.6490145,-1.9775586,0,1.611282,3.8616993,0,14,14,1,0,9,6.125,5.8775511,7.2997561,4.8213062,4.4933958,3.9104841,1,0,1,0,2.434,-2.17291,4.0080309,0,1,0,1,0,5,0,0,0,0.29133767,-0.29133767,0.59424549,1,122.05088,15.808495,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,1,0,0,0,1,2.3218,0,5.6876111,23.862217,0,0,0,0,17.643185,75.473625,65.426811,3.9346001,23.862217,0,0,0,0,93.116806,5.6876111,65.426811,17.07,0.71696228,4,2.6139247,5.9458728,159.88481,163.29469,13.566921,0,0,0,137.85938,8.458519,13.566921,126.199,110,7,32 O=C/C=C/C=C/CC,(2E 4E)-hepta-2 4-dienal,Chemidplus3DMolFile,3.862,4313-03-5,19.78993,1,1,0,0,1,0,0,0,18,0,1,8,6,22.187885,1.2326603,0,0,7,0,0,10,0,0,1,0,0,2.5892096,-2.4077127,-0.5378297,0.59598976,2.3439827,-2.2358003,-0.44255403,0.67542839,2.5151882,-2.1505535,-0.40534306,0.72694343,2.6095934,11.89007,3,0.42857143,0,17,3,7,2,3,0.42857143,14,0,6.2426405,5.0021062,4.5938582,5.2426405,3.9142137,2.6843908,2.4486885,3.2071068,0,0,0.69128907,7,0,-0.78123492,-0.35185641,0.068297319,1.928398,-0.80503321,-0.23398072,0.14519218,2.0703292,-0.51243347,-0.18390389,0.17309722,2.1991782,1.6643184,2.7472515,2.7472515,2.34743,2.34743,-1.9594564,0,2.5486934,3.3633497,0,14,14,1,0,8,7,7.1999998,5.5963559,4.6062288,4.4863772,3.2222619,1,0,1,0,1.934,-2.0976601,3.5463219,1,1,2,1,0,3,0,0,0,0.31375131,-0.31375131,0.74662328,0.90244502,76.833931,0,0,0,22.058474,0,0,31.616989,0,0,0,0,13.566921,0,0.75273246,0.31361094,0.094164819,0.24726753,0.68638903,0.15310271,108.45092,45.18391,13.566921,35.625397,98.89241,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,4,1,0,0,0,0,1.7077,0,0,44.007435,0,0,0,0,70.572739,18.868406,33.326015,3.4635,23.862217,0,0,0,0,89.441139,0,53.471233,17.07,0.75787848,3.8073549,2.6100054,5.5676222,144.07632,144.76721,13.566921,0,0,0,108.45092,22.058474,13.566921,110.156,84,5,26 Clc1c([N+](=O)[O-])c(Cl)ncn1,4 6-dichloro-5-nitropyrimidine,Chemidplus3DMolFile,5.1199999,4316-93-2,16.970793,1,1,0,0,2,0,6,0,12,0,2,11,4,26.264662,2.1887219,0,0,4,2,0,1,0,3,2,0,0,2.602212,-1.9647709,-0.52589637,0.40263116,2.1961384,-1.9666883,-0.29912379,0.71660399,2.2746906,-1.7560763,-0.13201101,0.78411961,2.3861415,5.8292069,1,0.090909094,6,12,1,11,1,1,0.090909094,5,0,8.4307213,6.5032744,2.0773504,2.4391575,5.1258979,3.18626,0.5,0.66666669,0,0,1.1796478,5,0,-0.68991631,-0.43235898,0.025577646,1.8602532,-0.80945826,-0.1975555,0.35657811,1.9623702,-0.49045491,-0.10388038,0.41474137,2.0979733,6.6451988,0.73811656,0.73811656,2.7345347,2.7345347,-3.2757552,0,4.7564526,3.9421101,0,14,14,1,0,9.090909,3.5999999,1.9753087,8.349721,3.2758794,1.7826278,2.4866071,5,0,1,0,1.455,-3.16907,3.790663,1,1,6,1,1,1,0,0,0,1.0388693,-1.0388693,0.33103177,0.24851039,0,4.0280342,0,0,42.812035,0,6.6995511,0,59.163895,0,0,11.365152,33.931049,0,0.39994964,0.66114104,0.28668535,0.60005039,0.33885896,0.31336504,63.191929,104.46009,45.2962,94.807785,53.539619,49.511585,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,157.99971,0,0,0,157.99971,0,3,0,1,0,0,0.36363637,1.6916,0,40.656677,0,50.935009,0,0,6.1435585,16.78553,0,81.054039,3.87064,7.0856161,33.57106,50.935009,6.1435585,2.7567475,16.78553,0,78.297287,71.599998,0.68403846,4.4594316,2.139905,6.6383791,157.99971,163.58186,11.365152,0,0,0,69.891479,76.74308,11.365152,193.97699,144,15,52 OC(C#C)(CCC)C,3-methylhex-1-yn-3-ol,Chemidplus3DMolFile,2.0999999,4339-05-3,21.123516,1,1,0,0,1,0,0,0,20,1,2,8,7,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,3.4015398,-2.6094422,-0.28424171,0.35578519,2.5973516,-2.5780611,-0.2920723,0.30284935,2.6696844,-2.3769999,-0.12742829,0.49652416,2.8276377,13.118484,2,0.2857143,0,19,0,7,4,3,0.42857143,18,1,6.6213202,5.4387774,4.9915638,5.6213202,3.6213202,2.822942,2.5993352,3.1213202,1,1,0.69128907,5,0,-0.78121483,-0.25550857,-0.038928546,2.1829133,-0.87935621,-0.24118134,-0.037,2.2487838,-0.52756393,-0.1121935,0.087593079,2.4010389,1.2965714,3.6770074,2.3429995,1.3790795,1.3790795,-1.0453093,0,1.0986123,3.3384774,0,14,14,1,0,8,3.1111112,3.6734693,6.6394696,2.5036199,2.8768575,2.0778387,1,1,1,0,1.827,-1.6780601,3.4475961,0,1,0,1,0,3,0,0,0,0.27324229,-0.27324229,0.65896159,0.77744377,90.433891,0,0,0,0,0,0,45.216946,0,0,0,13.566921,0,0,0.90907973,0.39394686,0.090920284,0.090920284,0.60605311,0,135.65083,58.783867,13.566921,13.566921,90.433891,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,149.21776,0,0,0,149.21776,0,3,0,0,0,0,0,1.1707079,25.385227,0,0,17.030573,31.488184,0,0,0,37.736813,66.652031,3.43648,0,25.385227,0,17.030573,0,37.736813,31.488184,66.652031,20.23,0.75787848,3.8073549,2.0990586,5.6497631,149.21776,144.76721,0,0,0,0,135.65083,0,13.566921,112.172,67,7,32 O=C(OCC)C#CC,ethyl but-2-ynoate,NIST2DMolFile,3.51,4341-76-8,17.498344,1,1,0,0,1,0,0,0,16,0,1,8,5,22.490225,1.4056391,0,0,6,0,0,8,0,0,2,0,0,2.9891028,-2.3597143,-0.21843559,0.056333084,2.3526771,-2.3798215,-0.087863877,0.123,2.3587115,-2.1392765,0.051398072,0.1057,2.5714259,11.619656,2,0.2857143,0,15,1,7,2,3,0.42857143,13,1,6.4057775,5.0236034,4.2071066,4.6986704,3.8080604,2.4040303,1.7071068,2.3224618,0,0,0.76013976,6,0,-0.75716162,-0.37617624,-0.10366692,1.8035185,-0.85178602,-0.26827854,-0.037,1.7974836,-0.51349491,-0.11694922,-0.054299999,2.0314889,2.238565,3.492496,3.492496,1.4671531,1.4671531,-1.3748103,0,2.2306361,3.0463557,0,14,14,1,0,8,5.1428571,5,5.8061628,3.534677,3.2739992,2.5653639,2,0,1,0,1.272,-1.57497,3.1873908,0,1,1,1,0,2,0,0,0,0.62146276,-0.62146276,0.54696208,0.46942335,45.216946,29.408449,0,22.058474,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.78516895,0.22250876,0.11216936,0.21483105,0.77749127,0.1026617,112.49236,31.879171,16.070677,30.779177,111.39236,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.375,0.57280803,0,7.7454643,34.862103,54.987408,0,0,0,0,0,66.652031,3.0083001,34.862103,0,0,34.061146,0,0,28.671722,66.652031,26.299999,0.75787848,3.8073549,2.3636982,5.61204,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,112.128,75,6,28 N#C/C=C/c1ccccc1,2-Propenenitrile 3-phenyl-,DougDB3DMolFile,3.1600001,4360-47-8,21.607552,1,1,0,0,1,0,6,0,17,0,1,10,8,21.306059,1.2532976,0,0,9,0,0,7,0,1,0,0,0,2.0613122,-2.1910508,-0.60293961,0.65722215,2.1321461,-2.0025718,-0.49592716,0.76144189,2.320092,-1.849474,-0.46144268,0.80559278,2.4803607,8.3124495,1,0.1,6,17,1,10,0,2,0.2,9,1,7.2342043,5.4886656,5.0414519,6.2342043,4.9318519,3.0449741,2.8213673,4.2247448,0,0,0.69142407,7,0,-0.75478536,-0.38874471,0.073035948,1.9752738,-0.55888575,-0.26202351,0.15602845,2.1464293,-0.40211698,-0.20353463,0.20524918,2.2956791,1.8176203,2.6492786,2.6492786,2.5120807,2.5120807,-2.6052606,0,5.2515507,4.1075473,0,14,14,1,0,8.1000004,4.7603307,3.1111112,4.7445941,2.5957701,1.597968,1.2315875,1,0,1,0,2.21,-2.2416301,4.2474213,0,1,7,1,1,2,0,0,0,0.19081052,-0.19081052,0.52981293,1,97.059509,15.808495,20.299505,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.11757001,0,0,0.88243002,0,150.91,17.742489,0,0,133.16751,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,150.91,0,0,0,150.91,0,4,0,1,0,0,0.89999998,2.2233839,0,0,0,47.661102,3.185575,0,0,105.85911,17.643185,0,4.1089001,0,31.059357,0,19.787321,0,105.85911,17.643185,0,23.790001,0.72192812,4.321928,2.5657051,6.2731547,150.91,176.60074,17.742489,0,0,0,112.868,20.299505,17.742489,129.162,133,9,42 OC(C#CC)(CCC)C,4-methyl-2-heptyn-4-ol,NIST2DMolFile,2.52,4376-16-3,24.217102,1,1,0,0,1,0,0,0,23,1,2,9,8,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,3.4613404,-2.6100976,0.013962621,0.036153335,2.5982642,-2.5789943,0.016627479,0.123,2.670186,-2.3775361,0.1057,0.20856698,2.8287826,15.304898,3,0.375,0,22,0,8,4,3,0.375,21,1,7.3284273,6.3614273,5.9142137,6.3284273,4.1213202,3.2842669,3.0606601,3.6213202,1,1,0.68640929,6,0,-0.78122884,-0.18269874,-0.12384667,2.2300463,-0.8794024,-0.19719708,-0.037,2.2963624,-0.52800626,-0.054299999,-0.017685892,2.4517322,1.2996044,3.943778,2.6173787,1.833474,1.833474,-1.4047996,0,1.0986122,3.7928631,0,14,14,1,0,9,3.9200001,4.5,7.6442938,3.2533402,3.651669,2.7632766,1,1,1,0,2.3929999,-2.00846,3.9283636,0,1,1,1,0,3,0,0,0,0.36229801,-0.36229801,0.49444285,0.58643091,90.433891,29.408449,0,0,0,0,0,0,31.616989,0,0,13.566921,0,0,0.91778934,0.27379832,0.082210682,0.082210682,0.72620165,0,151.45932,45.18391,13.566921,13.566921,119.84234,0,0.5,1,0,0,0,0,1,0,0,0,1,0,165.02625,0,0,0,165.02625,0,3,0,0,0,0,0,1.5608079,25.385227,0,0,34.061146,0,0,0,0,37.736813,99.978043,3.89818,0,25.385227,0,34.061146,0,37.736813,0,99.978043,20.23,0.71696228,4,2.3124037,5.9936275,165.02625,163.29469,0,0,0,0,151.45932,0,13.566921,126.199,96,8,36 O(C)c1c(O)cc(CO)cc1,5-(hydroxymethyl)-2-methoxyphenol,Chemidplus3DMolFile,2.01,4383-06-6,23.153931,1,1,0,0,3,0,6,0,21,2,5,11,8,30.264498,1.4411665,0,0,8,0,0,10,0,0,3,0,0,2.3824289,-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,-0.23393308,0.19902365,2.4000094,3.1060522,6.2602177,3.1169431,0.9010365,0.90023613,-1.1187537,0,3.4277217,4.1261268,-0.013263887,8.8715305,14,1.0730568,0.0079603717,9.090909,4.1326532,2.2145329,7.1800485,3.1784728,1.6630583,2.0746899,3,2,1,0,1.067,-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 S=C=NCCCCCC,Hexane 1-isothiocyanato-,NIST2DMolFile,4.75,4404-45-9,24.98831,1,0,0,1,2,0,0,0,22,0,2,9,6,30.350294,1.3795588,0,0,7,0,0,13,0,1,0,0,1,2.6136377,-2.6480777,-0.028243493,0.051540896,2.5920718,-2.5119603,0.123,0.3174189,2.7411523,-2.4014456,0.1057,0.42554274,2.8392293,16.671692,5,0.625,0,21,2,8,6,5,0.625,19,0,6.9497476,6.7074924,5.0355339,5.2426405,4.4142137,3.8593137,2.7071068,2.7071068,0,0,0.76314336,8,0,-0.79838437,-0.22275706,-0.1084591,2.2142105,-0.78076434,-0.037,0.059743613,2.3455715,-0.53109252,-0.054299999,0.23441121,2.4386933,3.2167048,1.3857501,1.3857501,2.8160729,2.8160756,-2.4738321,0,1.3846906,4.1799469,6.2107406e-006,14,12.206854,1.0000807,3.7026359e-006,9,8,8,8.8706236,7.8692884,7.8542204,7.7561665,1,0,1,0,3.8139999,-2.8192501,4.4602103,0,1,1,1,0,5,0,0,0,0.32440338,-0.32440338,0.49562514,0.74311215,92.642426,0,20.299505,31.384512,0,0,0,0,22.275568,0,0,5.6825762,0,0,0.96701634,0.16227885,0.032983657,0.032983657,0.83772117,0,166.60202,27.958143,5.6825762,5.6825762,144.32645,0,0.5,1,0,0,0,0,1,0,0,0,1,0,172.28459,0,0,0,172.28459,0,4,1,0,0,0,1,2.6695001,0,13.945737,0,18.439579,0,16.78553,0,0,75.473625,78.518044,4.4036002,0,16.78553,0,0,0,75.473625,32.385315,78.518044,44.450001,0.71696228,4,2.7942088,5.9168892,172.28459,170.54463,37.067089,0,0,0,112.94193,22.275568,37.067089,143.254,120,6,30 O(C)c1c(O)ccc(C#N)c1,4-Hydroxy-3-methoxybenzonitrile,NIST2DMolFile,2.97,4421-08-3,21.451551,1,1,0,0,3,0,6,0,18,1,4,11,7,29.407166,1.6337314,0,0,8,0,0,7,0,1,2,0,0,2.4175532,-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,-0.21609668,0.22435622,2.3074856,3.5538678,5.0435944,3.0377896,1.3958931,1.3930546,-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(C(=O)CC)CC,3 4-Hexanedione,NIST2DMolFile,2.99,4437-51-8,18.83193,1,1,0,0,2,0,0,0,18,0,2,8,4,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,3.3738623,-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 O=Cc1c(OC)cc(OC)c(OC)c1,Benzaldehyde 2 4 5-trimethoxy-,DSSTox2DMolFile,2.9000001,4460-86-0,28.809517,0,0,1,2,4,0,6,0,26,0,4,14,9,37.972603,1.4604846,0,0,10,0,0,12,0,0,4,0,0,2.6196747,-2.3106337,-0.44926926,0.25343698,2.2875865,-2.2945657,-0.35018003,0.35857853,2.4586742,-2.0279729,-0.17838234,0.484005,2.5763288,19.824484,4,0.2857143,6,26,1,14,1,4,0.2857143,19,0,10.552042,8.3650436,6.7320509,7.4307213,6.7610803,4.0161953,1.9433757,2.7079082,0,0,0.82065821,7,0,-0.78946161,-0.41582006,-0.1071291,2.2268584,-0.89146161,-0.32006645,0.027122522,2.3788416,-0.4870314,-0.16629586,0.035272278,2.5009301,4.3403792,6.1856737,6.1856737,1.6662676,1.6662676,-2.0341895,0,4.5402541,5.1945448,0,14,14,1,0,12.071428,5.7777777,2.75,9.3661032,4.3870897,2.053688,2.9349954,4,0,1,0,1.52274,-1.54213,5.2292385,0,1,6,1,1,4,0,0,0,1.2619505,-1.2619505,0.18715215,0.25952947,15.808495,26.475554,16.917038,106.97529,22.058474,0,0,0,0,0,0,0,13.566921,7.5112681,0.79391319,0.10070175,0.10070175,0.20608684,0.89929825,0.10538509,166.17638,21.07819,21.07819,43.136665,188.23485,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,209.31303,0,0,0,209.31303,0,4,1,1,0,0,0.21428572,1.5249,32.999664,0,20.14522,0,27.047791,106.1516,0,35.286369,0,15.730285,5.14855,23.862217,32.999664,0,18.915859,0,35.286369,0,126.29682,44.759998,0.59167278,4.8073549,2.5936379,7.3349781,209.31303,224.33943,21.07819,0,0,0,166.17638,22.058474,21.07819,196.202,295,21,64 C(CC)Cc1occc1,2-butylfuran,Chemidplus3DMolFile,3.4400001,4466-24-4,22.883516,1,1,0,0,0,0,5,0,21,0,0,9,6,25.219116,1.2009103,0,0,8,0,0,12,0,0,1,0,0,2.0053048,-2.5728385,-0.49546731,0.48544934,2.5354042,-2.4444742,-0.34036165,0.62420672,2.6669848,-2.3323507,-0.31110886,0.6566723,2.7779684,15.034484,3,0.33333334,5,21,0,9,4,3,0.33333334,16,0,6.5270977,5.7616196,5.3533711,5.8199911,4.4318519,3.4558284,3.0160019,3.5236034,0,0,0.70547688,6,0,-0.84877181,-0.33911374,0.0074711912,2.1892028,-0.69203627,-0.22858071,0.12037826,2.3174183,-0.52884734,-0.18678078,0.1419349,2.4213815,0.38752651,1.8591906,1.8591906,2.6957431,2.6957431,-2.1104066,0,2.2696764,3.7802718,0,14,14,1,0,7.1111112,3.9200001,2.3801653,5.8575234,3.140882,1.8564247,2.0441988,1,0,1,0,2.2780001,-2.52913,3.919162,0,1,5,1,1,3,0,0,0,0.45467678,-0.45467678,0.39395368,1,92.642426,15.808495,8.458519,22.058474,0,0,0,0,0,0,0,0,0,2.503756,0.98230207,0.017697932,0.017697932,0.017697932,0.98230207,0,138.96791,2.503756,2.503756,2.503756,138.96791,0,0.5,1,0,0,0,0,1,0,0,0,1,0,141.47168,0,0,0,141.47168,0,3,0,1,0,0,0.11111111,2.62217,0,0,0,0,5.4488211,28.375751,0,55.192799,37.736813,33.326015,3.7320001,9.5073462,0,0,5.4488211,0,111.79801,0,33.326015,13.14,0.7642045,4.1699252,2.4235911,5.9527159,141.47168,158.88118,0,0,0,0,108.45092,33.020748,0,124.183,99,6,38 Brc1ncc([N+](=O)[O-])cc1,2-bromo-5-nitropyridine,Chemidplus3DMolFile,4.0700002,4487-59-6,17.654379,1,1,0,0,1,0,6,0,13,0,1,10,6,27.741188,2.1339376,0,1,5,0,0,3,0,2,2,0,0,2.3101141,-2.0471091,-0.5765906,0.65373915,2.1821361,-1.9941112,-0.44190329,0.84716207,2.2812088,-1.8141139,-0.37060976,0.91953605,2.4162667,7.1456208,1,0.1,6,13,1,10,1,1,0.1,6,0,7.5604777,6.4069357,2.7320509,3.2760208,4.6983771,3.2519002,1.1993587,1.7247449,0,0,1.22059,6,0,-0.70216173,-0.4182893,0.07041239,1.8967522,-0.80925643,-0.25413501,0.28753033,2.0160985,-0.49099573,-0.16978994,0.40428925,2.1588087,4.9237556,2.5345762,2.5345762,2.1872656,2.1872661,-2.6215701,0,4.3816638,3.8049834,1.4681654e-006,14,12.833224,1.0000212,8.75269e-007,8.1000004,3.4082839,2.2857144,7.1466708,2.9609687,1.9606777,2.1161067,4,0,1,0,1.811,-2.31862,3.8329279,1,1,6,1,1,1,0,0,0,0.7753008,-0.7753008,0.39600015,0.33310479,15.808495,19.836529,6.7432194,20.299505,0,0,6.6995511,43.624847,0,0,0,5.6825762,33.931049,0,0.69655728,0.54537624,0.25954741,0.30344269,0.45462373,0.043895282,106.3126,83.238472,39.613625,46.313175,69.387299,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,152.62578,0,0,0,152.62578,0,3,1,1,0,0,0.2,1.7523,0,23.871145,0,50.935009,0,2.626277,0,52.500725,0,48.710842,3.8591399,7.0856161,16.78553,53.561283,0,2.7567475,52.500725,0,45.954094,58.709999,0.72192812,4.321928,2.3442218,6.3056221,152.62578,163.83142,5.6825762,0,0,0,106.26893,40.674267,5.6825762,202.995,120,11,46 N#Cc1[nH]ccc1,1H-pyrrole-2-carbonitrile,Chemidplus3DMolFile,2.4200001,4513-94-4,13.667172,1,1,0,0,1,0,5,0,11,1,2,7,4,16.444107,1.4949188,0,0,5,0,0,4,0,2,0,0,0,2.2302732,-1.9466648,-0.68682694,0.67475569,2.0933864,-1.8939697,-0.60123271,0.72623557,2.1962914,-1.6083791,-0.52978677,0.84470493,2.4054844,5.6928282,0,0,5,11,0,7,0,1,0.14285715,5,1,5.112884,3.6792643,2.7320509,3.4057775,3.4318516,1.9676237,1.2053418,1.8164966,0,0,0.76652658,4,0,-0.84987682,-0.41595462,0.15067667,1.7691189,-0.80104363,-0.30827597,0.21404538,1.8615412,-0.44151559,-0.22261566,0.29965469,2.0604539,1.8072212,3.7182503,0.68830347,0.97823215,0.97823215,-1.3011674,0,3.6564744,2.7474248,0,14,14,1,0,5.1428571,2.34375,1.1851852,2.7756629,1.1070435,0.47756773,0.43896854,2,1,1,0,0.29699999,-0.33195001,2.7702241,0,1,5,1,1,1,0,0,0,0.42278147,-0.42278147,0.35291031,0.55234838,31.616989,20.299505,26.999058,0,0,0,0,0,0,0,17.742489,5.6825762,0,0,0.94447392,0.22889315,0.055526108,0.055526108,0.77110684,0,96.658043,23.425066,5.6825762,5.6825762,78.91555,0,0.5,1,0,0,0,0,1,0,0,0,1,0,102.34062,0,0,0,102.34062,0,2,0,1,0,0,0.14285715,0.88638401,0,0,16.78553,47.661102,2.7567475,0,0,52.500725,0,0,2.55077,0,31.059357,16.78553,19.358494,0,52.500725,0,0,39.580002,0.86312056,3.8073549,1.8374848,5.2397637,102.34062,114.8936,17.742489,0,0,5.6825762,58.616047,20.299505,23.425066,92.100998,43,4,30 O=[N+]([O-])c1sc(C=O)cc1,5-nitrothiophene-2-carbaldehyde,Chemidplus3DMolFile,4.98,4521-33-9,17.206379,1,1,0,0,1,0,5,0,13,0,1,10,6,26.986301,2.0758693,0,0,5,0,0,3,0,1,3,0,1,2.3287804,-1.9266459,-0.47279793,0.79195744,2.1948044,-1.8902192,-0.29967445,0.90435594,2.3352306,-1.6654835,-0.25200835,1.0290765,2.4891348,7.7736211,2,0.2,5,13,2,10,0,2,0.2,6,0,7.5604777,5.6287541,2.7320509,3.2760208,4.736382,3.2485611,1.1993587,1.7247449,0,0,1.0347177,6,0,-0.71493131,-0.41911438,0.16334577,1.8980433,-0.80937803,-0.15730871,0.26218855,2.0406005,-0.48951399,-0.10466649,0.36232838,2.19328,4.5183482,2.016346,2.016346,2.1054752,2.1054752,-2.5589812,0,4.5215483,3.7231627,0,14,14,1,0,8.1000004,3.4082839,1.9911112,6.4964929,2.6587131,1.5180947,1.727231,4,0,1,0,1.51,-2.29915,3.6772566,1,1,5,1,1,2,0,0,0,0.8153218,-0.8153218,0.29639545,0.34854895,0,19.836529,0,0,50.494705,0,0,19.993095,0,0,0,0,47.497971,0,0.28899261,0.48969626,0.34463197,0.71100742,0.51030374,0.36637545,39.829624,67.491066,47.497971,97.992676,70.33123,50.494705,0.5,1,0,0,0,0,1,0,0,0,1,0,137.8223,0,0,0,137.8223,0,3,1,1,0,0,0.1,1.4687999,0,7.0856161,20.14522,50.935009,25.220617,0,0,35.286369,0,32.20726,3.63609,30.947832,0,50.935009,1.3584013,0.92957383,35.286369,0,51.422909,62.889999,0.72192812,4.321928,2.3596165,6.304009,137.8223,148.95367,13.566921,0,0,0,68.265854,55.989521,13.566921,157.149,121,10,46 Clc1ncc([N+](=O)[O-])cc1,2-chloro-5-nitropyridine,Chemidplus3DMolFile,3.8,4548-45-2,16.784378,1,1,0,0,1,0,6,0,13,0,1,10,6,27.741188,2.1339376,0,0,5,1,0,3,0,2,2,0,0,2.3101141,-2.0442889,-0.57949716,0.65201575,2.1840403,-1.9923395,-0.44551039,0.82644171,2.2787535,-1.8147335,-0.39219129,0.86411577,2.4074581,6.2756209,1,0.1,6,13,1,10,1,1,0.1,6,0,7.5604777,5.5768681,2.7320509,3.2760208,4.6983771,2.8368664,1.1993587,1.7247449,0,0,1.0313011,6,0,-0.69486803,-0.4182893,0.068024777,1.8988974,-0.80922687,-0.25402114,0.27186328,2.0093441,-0.49098068,-0.16959016,0.32056764,2.1438792,4.921689,2.4075737,2.4075737,2.0206573,2.0206573,-2.4458215,0,4.4953523,3.624881,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.3975811,2.6129525,1.7098428,1.6716576,4,0,1,0,1.605,-1.96252,3.5831926,1,1,6,1,1,1,0,0,0,0.80386603,-0.80386603,0.38195965,0.32126796,15.808495,19.836529,9.0107584,20.299505,0,0,6.6995511,0,29.581947,0,0,5.6825762,33.931049,0,0.67118889,0.49126995,0.28124607,0.32881108,0.50873005,0.047565009,94.537231,69.195572,39.613625,46.313175,71.654839,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,140.8504,0,0,0,140.8504,0,3,1,1,0,0,0.2,1.6432,0,23.871145,0,50.935009,0,0,3.0717793,52.500725,0,41.905392,3.5901401,7.0856161,16.78553,50.935009,3.0717793,2.7567475,52.500725,0,39.148643,58.709999,0.72192812,4.321928,2.3442218,6.3056221,140.8504,150.7998,5.6825762,0,0,0,92.226028,42.941807,5.6825762,158.54399,120,11,46 O=C(OCC)C(C#N)c1ccccc1,Benzeneacetic acid alpha-cyano- ethyl ester,NIST2DMolFile,2.98,4553-07-5,29.398724,1,0,0,1,2,0,6,0,25,0,2,14,9,37.988911,1.5195564,0,0,11,0,0,11,0,1,2,0,0,2.4378881,-2.3906035,-0.54160881,0.58542657,2.437973,-2.4214437,-0.43691644,0.68097645,2.4268789,-2.1636081,-0.39197758,0.73706907,2.6662083,15.559277,3,0.21428572,6,25,1,14,2,5,0.35714287,17,1,10.388906,7.9349184,6.6712084,7.6817985,6.7912235,4.404346,3.4838157,4.5985184,1,1,0.76978326,8,0,-0.76353723,-0.38960823,0.062649027,2.2237504,-0.84673518,-0.26865175,0.13946512,2.2877965,-0.51361555,-0.18109229,0.19305076,2.4829249,3.9633999,4.7405291,4.7405291,2.3195302,2.31951,-2.7319918,0,5.1186962,5.3586745,-3.2964526e-005,11.481939,14,1.0003732,1.9652611e-005,12.071428,6.4775085,3.5918367,8.3064671,4.314487,2.3331056,2.5598676,3,0,1,0,1.6210001,-2.4072199,5.5249152,0,1,6,1,1,4,0,0,0,0.76420927,-0.76420927,0.37953633,0.39301023,31.616989,20.299505,0,24.267014,0,14.708499,0,79.042473,0,0,17.742489,0,13.566921,2.503756,0.84893483,0.55389911,0.0788754,0.15106519,0.44610089,0.072189786,172.96848,112.85564,16.070677,30.779177,90.892006,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,203.74765,0,0,0,203.74765,0,4,0,1,0,0,0.78571427,1.856884,0,7.7454643,34.862103,68.587364,3.185575,0,4.4107962,88.215919,0,33.326015,5.1429,34.862103,31.059357,0,24.198118,0,88.215919,28.671722,33.326015,50.09,0.59167278,4.8073549,2.7254214,7.3189087,203.74765,231.3976,31.30941,0,0,0,134.92648,37.511761,31.30941,189.21399,312,18,62 O=C(/C=C/C)CCCC,(E)-oct-2-en-4-one,Chemidplus3DMolFile,4.0100002,4643-27-0,24.217102,1,0,0,1,1,0,0,0,23,0,1,9,7,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,2.9951532,-2.5731449,-0.33398002,0.25583136,2.5422819,-2.4447997,-0.24273488,0.27491239,2.6786475,-2.3305955,-0.16257666,0.40752345,2.7901726,16.262897,4,0.5,0,22,2,8,4,4,0.5,20,0,7.112884,6.184269,5.776021,6.112884,4.3080606,3.464143,3.2600188,3.73071,0,0,0.68640929,7,0,-0.78969252,-0.29808566,-0.041114241,2.173702,-0.80835098,-0.18048285,-0.017480947,2.2781074,-0.52839494,-0.14394021,0.085896358,2.4074464,1.6920513,2.7401662,2.7401662,2.6510272,2.6510272,-1.9955487,0,1.611281,3.8616991,0,14,14,1,0,9,6.125,5.8775511,7.2997561,4.8213062,4.4933958,3.9104841,1,0,1,0,2.0999999,-1.98809,4.0199008,0,1,1,1,0,4,0,0,0,0.31420994,-0.31420994,0.54996002,0.92724109,106.24239,15.808495,0,8.458519,0,0,0,15.808495,0,0,0,0,13.566921,0,0.91514564,0.18372862,0.084854342,0.084854342,0.81627136,0,146.31789,29.375416,13.566921,13.566921,130.5094,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,1,0,0,0,1,2.3218,0,5.6876111,23.862217,0,0,0,0,35.286369,56.605217,66.652031,3.9346001,23.862217,0,0,0,0,91.891586,5.6876111,66.652031,17.07,0.71696228,4,2.5821123,5.9549446,159.88481,163.29469,13.566921,0,0,0,137.85938,8.458519,13.566921,126.199,108,7,32 BrCC(O)CO,3-bromopropane-1 2-diol,Chemidplus3DMolFile,1.79,4704-77-2,14.601551,1,1,0,0,2,0,0,0,13,2,4,6,4,21.699345,1.6691804,0,1,3,0,0,7,0,0,2,0,0,2.7541847,-2.4865799,-0.47486547,0.60947615,2.507596,-2.6350698,-0.56697011,0.58124977,2.3908308,-2.2576261,-0.39332029,0.72465253,2.7405181,8.9424486,2,0.40000001,0,12,0,5,4,2,0.40000001,12,0,4.9915638,4.8499522,1.9915638,1.9915638,2.8080604,2.7796533,0.81649661,0.81649661,1,1,1.3488334,4,0,-0.79459572,-0.32083294,0.11565902,1.8833489,-0.93650866,-0.44459501,9.0554975e-005,1.8436774,-0.51939416,-0.21154216,0.28879893,2.1214311,2.9073544,4.481173,1.9382808,0.53973991,0.53974557,-0.40950146,0,0,2.4931743,-2.3448514e-005,11.629874,14,1.0002897,1.3979341e-005,6,3.2,3,9.0577278,5.2807126,5.3957663,7.9718766,2,2,1,0,-0.21699999,-0.27899,2.6658731,1,1,0,1,0,2,0,0,0,0.51485598,-0.51485598,0.4188484,0.4260923,0,0,15.852162,8.458519,22.058474,0,0,0,43.624847,0,0,27.133842,0,0,0.58001179,0.60411501,0.23166004,0.41998821,0.39588499,0.18832818,67.935532,70.75869,27.133842,49.192318,46.369156,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,117.12785,0,0,0,117.12785,0,2,1,0,0,0,1,-0.26550001,50.770454,0,6.4686494,39.664192,0,0,0,0,0,45.954094,2.6886599,0,50.770454,0,6.4686494,0,0,39.664192,45.954094,40.459999,0.85240519,3.321928,1.8256052,4.7600174,117.12785,109.67625,0,0,0,0,89.994003,0,27.133842,154.991,31,4,20 O=Cc1c2c(c3c(c1)cccc3)cccc2,Phenanthrene-9-carbaldehyde,NIST2DMolFile,4.7080002,4707-71-5,33.86993,0,0,1,1,1,0,14,0,26,0,1,16,14,30.388792,1.1687998,0,0,15,0,0,10,0,0,1,0,0,1.8083081,-2.2437944,-0.56476063,0.61840683,2.215569,-2.0601895,-0.44581941,0.73692334,2.4242671,-1.8785315,-0.41284367,0.7912755,2.5892944,11.89007,1,0.055555556,16,28,1,18,0,1,0.055555556,11,0,10.957819,8.6817513,8.2735023,9.957819,7.8981781,5.2564282,5.0207257,7.1910715,0,0,0.72922367,7,0,-0.75166357,-0.39225268,0.062136304,2.39639,-0.77264017,-0.2396121,0.14642614,2.5933456,-0.4010134,-0.18514386,0.17960207,2.7474051,1.6414655,3.7794127,3.7794127,4.053997,4.053997,-4.2968445,0,8.4566813,6.4330602,0,14,14,1,0,11.111111,4.704,1.9660494,7.1068339,2.9084978,1.184832,1.2918882,1,0,1,0,4.3099999,-5.14675,6.5339127,1,1,16,1,3,1,0,0,0,0.28314468,-0.28314468,0.82696724,1,153.31915,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.81145054,0.071803719,0.071803719,0.18854947,0.92819631,0.11674576,153.31915,13.566921,13.566921,35.625397,175.37762,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,188.94455,0,0,0,188.94455,0,4,1,3,0,0,1,3.8055,0,0,20.14522,0,27.047791,0,0,169.08052,0,0,6.6841502,23.862217,0,0,3.185575,10.291858,158.78867,0,20.14522,17.07,0.58587331,5.1699252,2.5813422,7.7361836,188.94455,269.00388,13.566921,0,0,0,153.31915,22.058474,13.566921,206.24399,388,27,86 Oc1c(C#N)c(C#N)c(O)cc1,3 6-dihydroxybenzene-1 2-dicarbonitrile,Chemidplus3DMolFile,2.5599999,4733-50-0,20.551172,0,0,1,2,4,0,6,0,16,2,6,12,6,28,1.75,0,0,8,0,0,4,0,2,2,0,0,2.6596582,-2.1413841,-0.73184818,0.78463036,2.1861942,-1.9923544,-0.66267055,0.78010261,2.3707263,-1.8449439,-0.54873872,0.93603516,2.4750297,5.6928282,0,0,6,16,0,12,0,2,0.16666667,8,2,9.1378279,5.9435549,4.1547008,5.1378284,5.7019072,3.0551107,2.1606836,3.1329932,0,0,0.85727876,5,0,-0.75787234,-0.46830854,0.17829889,2.0022559,-0.76269633,-0.33933067,0.15270054,2.159447,-0.43130904,-0.22762917,0.28843769,2.2819798,4.9765644,5.5125895,1.174901,1.4393836,1.4150571,-2.157815,0,5.9833131,4.2737107,-0.41758239,7.1454659,14,1.9781725,0.321915,10.083333,4.296875,2.0408163,6.1095166,2.4679203,1.1232027,1.2564833,4,2,1,0,0.60399997,-1.3628401,4.2257495,0,1,6,1,1,2,0,0,0,0.75993228,-0.75993228,0.18581899,0.25100064,31.616989,0,61.933132,0,0,0,0,0,0,0,62.61882,0,0,0,1,0.40096846,0,0,0.59903151,0,156.16895,62.61882,0,0,93.550117,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,156.16895,0,0,0,156.16895,0,3,0,1,0,0,0,0.84116799,50.770454,0,0,95.322205,6.37115,0,0,35.286369,0,10.486856,3.9201601,0,112.88917,0,50.061501,0,35.286369,0,0,88.040001,0.65002245,4.5849624,2.2430162,6.8972259,156.16895,182.08778,35.484978,0,0,0,52.951107,40.59901,62.61882,160.132,184,18,56 O=Cc1ccc(CC)cc1,Benzaldehyde 4-ethyl-,NIST2DMolFile,3.2909999,4748-78-1,23.309931,1,1,0,0,1,0,6,0,20,0,1,10,8,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.2184741,-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 BrCCCCOC(=O)C,1-Butanol 4-bromo- acetate,NIST2DMolFile,3.392,4753-59-7,22.548723,1,0,0,1,1,0,0,0,20,0,1,9,6,30.875038,1.543752,0,1,6,0,0,11,0,0,2,0,0,2.7601418,-2.5606477,-0.1695741,0.050450519,2.542793,-2.5218892,-0.018811069,0.41583839,2.6142135,-2.3205767,0.066781051,0.43558463,2.791682,16.189278,4,0.5,0,19,1,8,5,5,0.625,18,0,7.112884,7.1088848,4.3284273,4.4057775,4.2700558,4.0856538,2,2.0773504,0,0,1.0896026,7,0,-0.77255177,-0.3172175,-0.10954949,2.0953107,-0.84534609,-0.18900733,0.083208151,2.1637869,-0.52292323,-0.10532323,0.16021939,2.3294265,2.7375133,4.1543612,4.1543612,1.7403718,1.7403718,-1.6698302,0,0.95506817,3.8147383,0,14,14,1,0,9,6.125,8,10.64959,7.4117479,9.8885908,8.7702303,2,0,1,0,1.829,-1.50314,4.0569997,1,1,0,1,0,4,0,0,0,0.64635766,-0.64635766,0.42142391,0.46622548,31.616989,15.852162,29.408449,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.82243478,0.34438381,0.092711821,0.17756523,0.65561616,0.084853411,142.56093,59.695526,16.070677,30.779177,113.64458,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,173.3401,0,0,0,173.3401,0,4,1,0,0,0,0.66666669,1.7246,0,7.7454643,34.862103,39.664192,0,0,0,0,37.736813,79.280106,3.9661,34.862103,0,0,0,0,37.736813,47.409657,79.280106,26.299999,0.71696228,4,2.6734166,5.9311342,173.3401,168.83954,13.566921,0,0,0,142.56093,17.212255,13.566921,195.056,114,6,32 OCc1c2c(ccc1)cccc2,naphthalen-1-ylmethanol,NIH3DMolFile,3.1300001,4780-79-4,26.829929,1,1,0,0,1,0,10,0,22,1,2,12,11,26.834467,1.2197485,0,0,11,0,0,10,0,0,1,0,0,2.0203762,-2.3111901,-0.62852317,0.68308365,2.2740483,-2.1634359,-0.52417725,0.70634949,2.4496052,-2.0153213,-0.47833663,0.83260655,2.5907845,10.93207,1,0.07692308,11,23,0,13,2,1,0.07692308,12,0,8.3889055,6.6957722,6.2485585,7.388905,5.9150147,3.9911485,3.6749206,5.2079082,0,0,0.73005664,6,0,-0.78862876,-0.39516431,0.082863659,2.2531686,-0.7798205,-0.27108669,0.14268675,2.4403913,-0.49486899,-0.20985492,0.20400032,2.5777845,1.3019313,3.8193254,2.600003,2.5660996,2.5660996,-2.5437853,0,5.2825241,4.8686438,0,14,14,1,0,8.5917158,3.8062284,1.7013233,5.9571776,2.5404601,1.1017259,1.2611644,1,1,1,0,2.6040001,-3.0337801,4.9905386,0,1,11,1,2,1,0,0,0,0.21917567,-0.21917567,0.95172405,0.9817335,2.2085397,0,0,0,22.058474,0,0,115.07654,0,0,0,13.566921,0,0,0.76701796,0.84129918,0.088724598,0.23298204,0.15870079,0.14425744,117.28508,128.64346,13.566921,35.625397,24.267014,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,152.91048,0,0,0,152.91048,0,3,0,2,0,0,1,2.5985,25.385227,0,0,0,3.185575,0,0,128.64822,0,20.926258,5.0075798,0,25.385227,0,3.185575,5.1459289,144.42854,0,0,20.23,0.68129086,4.7004399,2.3230491,6.8814173,152.91048,202.88835,0,0,0,0,139.34355,0,13.566921,158.2,182,17,60 OC(C=C)CCC,1-Hexen-3-ol,DSSTox2DMolFile,2.1889999,4798-44-1,19.363516,1,1,0,0,1,0,0,0,19,1,2,7,6,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.8556833,-2.5859077,-0.42447993,0.54642528,2.5456834,-2.5240576,-0.43931413,0.46667126,2.6475577,-2.3431637,-0.34413254,0.61887217,2.7878442,13.118484,3,0.5,0,18,1,6,4,3,0.5,17,0,5.6986704,4.7232347,4.276021,4.6986704,3.3080604,2.6151357,2.3569367,2.73071,1,1,0.6976012,5,0,-0.7954424,-0.30235508,0.07168211,2.1105673,-0.87404066,-0.26339653,-0.0083262436,2.199111,-0.5279361,-0.18415011,0.13545263,2.3331196,1.3368016,2.6255469,1.4980108,1.4371959,1.4371959,-0.96827531,0,0.69314677,2.99948,0,14,14,1,0,7,4.1666665,3.8399999,6.1685228,3.582334,3.2115529,3.1568155,1,1,1,0,1.776,-0.92843002,3.1170561,0,1,0,1,0,3,0,0,0,0.22063769,-0.22063769,0.78868526,0.9894461,76.833931,0,0,8.458519,0,0,0,29.408449,0,0,0,13.566921,0,0,0.89422977,0.33504406,0.10577026,0.10577026,0.66495597,0,114.7009,42.975372,13.566921,13.566921,85.29245,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,1.3334,25.385227,0,6.4686494,0,0,0,0,17.643185,37.736813,65.426811,3.1111801,0,25.385227,0,6.4686494,0,55.379993,0,65.426811,20.23,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,100.161,50,5,24 BrCCSc1ccccc1,2-bromoethylsulfanylbenzene,Chemidplus3DMolFile,3.3900001,4837-01-8,26.031137,0,0,1,1,0,0,6,0,19,0,0,10,10,28.181297,1.4832262,0,1,8,0,0,9,0,0,0,0,1,2.0467131,-2.3714225,-0.59844136,0.62775511,2.358736,-2.3675449,-0.44952309,0.80591482,2.4648671,-2.0594833,-0.41691884,0.85431087,2.7088826,13.408863,3,0.30000001,6,19,0,10,4,3,0.30000001,13,0,7.2342043,7.9896708,4.8009648,5.5270977,4.9318519,5.2778115,2.4106836,3.3164966,0,0,1.0272385,7,0,-0.75037384,-0.38725764,0.060732231,2.0293701,-0.84601897,-0.22501713,0.21113984,2.2248237,-0.47031674,-0.18423373,0.27032393,2.3756986,0.94596112,1.9149104,1.9149104,3.4200106,3.4200106,-3.2797351,0,3.3187473,4.8224201,0,14,14,1,0,8.1000004,4.7603307,3.1111112,9.4745455,5.6713843,3.7622049,5.3733792,0,0,1,0,3.2579999,-3.49981,5.1323266,1,1,6,1,1,3,0,0,0,0.19255935,-0.19255935,0.41329563,0.58549362,83.227074,33.636719,0,0,0,0,0,0,43.624847,19.760618,0,0,0,0,1,0.35165453,0,0,0.64834547,0,180.24927,63.385468,0,0,116.86379,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,180.24927,0,0,0,180.24927,0,4,1,1,0,0,1,3.1736,0,0,0,35.9715,0,1.5507339,0,88.215919,0,78.173637,5.0960999,0,0,1.5507339,0,0,88.215919,35.9715,78.173637,0,0.72192812,4.321928,2.5657051,6.2731547,180.24927,202.54109,0,0,0,0,180.24927,0,0,217.13,133,9,42 O=C(O)CC(CC(=O)O)(C)C,Glutaric acid 3 3-dimethyl- (8CI),DougDB3DMolFile,2.336,4839-46-7,23.529516,0,0,2,3,4,0,0,0,23,4,8,11,5,33.370892,1.4509083,0,0,7,0,0,12,0,0,4,0,0,3.8164685,-2.6697059,-0.34171468,0.31295347,2.6873324,-2.6152458,-0.29752508,0.30358416,2.7511704,-2.4415591,-0.16839133,0.44269487,2.91519,15.034484,4,0.40000001,0,22,2,10,4,4,0.40000001,20,0,9.0689144,6.6251373,4.9142137,5.0689139,4.8330045,3.2696755,2.4142137,2.5236034,0,0,0.89195871,6,0,-0.77905679,-0.40219289,0.021567903,2.366766,-0.87660283,-0.34045279,0.01229247,2.4083979,-0.52924091,-0.18424945,0.12202977,2.572139,4.5151005,8.7914362,3.139477,0.30720913,0.51102853,-0.75701678,0,1.9090425,3.9875853,-1.9824919,4.5879679,14,1.092366,5.7271838,11,4.1326532,6.4000001,9.1894398,3.3840001,5.14744,2.8270059,4,2,1,0,0.67500001,-0.57827002,3.8982935,0,1,0,1,0,4,0,0,0,0.82182485,-0.82182485,0.36684161,0.31831241,58.816898,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.6752165,0.31167084,0.15583542,0.3247835,0.68832916,0.16894808,117.56773,54.267685,27.133842,56.550838,119.85088,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,174.11858,0,0,0,174.11858,0,3,0,0,0,0,0,0.96200001,0,15.490929,47.724434,50.770454,0,0,0,0,37.736813,66.652031,3.82866,47.724434,0,50.770454,0,0,37.736813,15.490929,66.652031,74.599998,0.64681429,4.321928,2.4386826,6.6012926,174.11858,166.00879,0,0,0,0,90.433891,29.416998,54.267685,160.16899,164,10,48 C(CCc1sccc1)CC,2-pentylthiophene,Chemidplus3DMolFile,4.1999998,4861-58-9,28.075102,0,0,1,2,0,0,5,0,24,0,0,10,10,28.206806,1.1752836,0,0,9,0,0,14,0,0,0,0,1,1.9286087,-2.6298547,-0.44442517,0.52798349,2.5629728,-2.4782143,-0.27314922,0.67975807,2.7205148,-2.3757539,-0.22058144,0.70981985,2.8237209,17.584898,4,0.40000001,5,24,0,10,5,4,0.40000001,19,0,7.2342043,7.285223,6.0604777,6.5270977,4.9318519,4.8354812,3.5160019,4.0236034,0,0,0.74110341,7,0,-0.79957634,-0.34774131,0.038176365,2.2630005,-0.690588,-0.18301149,0.16591151,2.4284623,-0.53078806,-0.11338144,0.18022247,2.5292633,0.047487512,1.0388579,1.0388579,3.7989247,3.7989247,-3.1402133,0,2.3846014,4.7212152,0,14,14,1,0,8.1000004,4.7603307,3.1111112,8.0479116,4.7260327,3.0867305,3.8034697,0,0,1,0,3.5350001,-3.0994501,4.904171,0,1,5,1,1,4,0,0,0,0.18222311,-0.18222311,0.90144998,0.44269934,92.642426,0,0,19.760618,0,0,0,31.616989,21.969158,0,0,0,0,0,1,0.32282913,0,0,0.67717087,0,165.9892,53.586147,0,0,112.40305,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.9892,0,0,0,165.9892,0,4,0,1,0,0,0.1,3.4807701,0,0,0,0,1.3584013,18.868406,0,51.102379,56.605217,64.603706,4.7547998,0,0,0,1.3584013,0,126.576,0,64.603706,0,0.72192812,4.321928,2.6464324,6.2530365,165.9892,189.13016,0,0,0,0,165.9892,0,0,154.27699,140,7,42 BrCCCC(=O)OC,methyl 4-bromobutanoate,IndexNet2DMolFile,3.0680001,4897-84-1,19.455137,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,1,5,0,0,9,0,0,2,0,0,2.8924358,-2.4788785,-0.18151514,0.052962035,2.5080175,-2.4529252,-0.025770565,0.41575,2.5672691,-2.2436984,0.064731307,0.4355354,2.7545438,14.002863,3,0.42857143,0,16,1,7,4,4,0.5714286,15,0,6.4057775,6.4017777,3.6213202,3.6986706,3.8080604,3.5587802,1.3535534,1.4082483,0,0,1.1439999,6,0,-0.75170201,-0.34991506,-0.10703796,2.0000463,-0.84526777,-0.2010722,0.080575146,2.0584877,-0.51096827,-0.10979694,0.15724589,2.2402761,2.7201169,4.0996771,4.0996771,1.4866366,1.4866366,-1.4363736,0,0.95503819,3.3603485,0,14,14,1,0,8,5.1428571,5,9.6806507,6.4082956,6.3900256,7.7545586,2,0,1,0,1.349,-1.17593,3.5965867,1,1,0,1,0,3,0,0,0,0.64363343,-0.64363343,0.42253926,0.46396559,15.808495,31.660658,0,35.658428,0,14.708499,0,0,43.624847,0,0,0,16.070677,0,0.80461586,0.37894318,0.10201557,0.19538413,0.62105685,0.09336856,126.75243,59.695526,16.070677,30.779177,97.836082,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,157.5316,0,0,0,157.5316,0,3,1,0,0,0,0.25,1.3345,0,7.7454643,34.862103,18.737934,0,35.383869,0,0,37.736813,45.954094,3.5044,34.862103,0,0,0,0,37.736813,26.483398,81.337959,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,157.5316,150.31207,13.566921,0,0,0,126.75243,17.212255,13.566921,181.02899,76,6,28 Clc1c(Cl)c(Cl)cc(O)c1Cl,Phenol 2 3 4 5-tetrachloro-,DSSTox2DMolFile,5.7199998,4901-51-3,21.415586,0,0,1,1,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,4,0,2,0,0,1,0,0,2.6751878,-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,-0.054103795,0.57178938,2.2382512,1.9446245,2.0718398,0.32282352,4.1229367,4.1338181,-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 C(Cc1ccncc1)c1ccncc1,Pyridine 4 4'-(1 2-ethanediyl)bis-,DSSTox2DMolFile,2.97,4916-57-8,31.321516,1,1,0,0,2,0,12,0,26,0,2,14,12,34.172333,1.3143204,0,0,12,0,0,12,0,2,0,0,0,1.6127447,-2.4616861,-0.62351507,0.72050589,2.4251778,-2.4063599,-0.53807992,0.80591482,2.4908464,-2.1943829,-0.49986199,0.85431087,2.699939,15.758484,3,0.2,12,27,0,15,3,3,0.2,15,0,9.6399822,7.927443,7.0330157,8.2257681,6.9494896,4.7279363,3.6951406,4.9494896,0,0,0.71985197,9,0,-0.76855087,-0.35806134,0.095838927,2.2872593,-0.74905616,-0.26386139,0.16445385,2.3880432,-0.50632656,-0.21605732,0.19305076,2.5641932,4.1832666,3.9053054,3.9053054,2.8123059,2.8342218,-3.0860138,0,6.1260319,5.7502217,0.050434195,14,8.2857456,1.2229816,0.030467819,10.515555,5.7777777,3.5918367,7.0891247,3.7631612,2.2780161,1.9055371,2,0,1,0,1.9198,-1.3599,5.8516583,0,1,12,1,2,3,0,0,0,0.52220237,-0.52220237,0.18873984,0.46407086,94.850967,81.198021,0,0,0,0,0,4.4170794,0,0,0,11.365152,0,0,0.94075441,0.082271442,0.059245579,0.059245579,0.91772854,0,180.46606,15.782231,11.365152,11.365152,176.049,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,191.83122,0,0,0,191.83122,0,5,0,2,0,0,0.71428573,2.26174,0,33.57106,0,0,6.37115,37.736813,0,139.43016,0,0,5.5882001,0,33.57106,0,6.37115,0,177.16698,0,0,25.780001,0.61744827,4.9068904,2.948199,7.2638764,191.83122,239.14082,11.365152,0,0,0,180.46606,0,11.365152,184.24199,343,15,66 O=[N+]([O-])c1c(O)cccc1C,Phenol 3-methyl-2-nitro- (9CI),DougDB3DMolFile,3.6099999,4920-77-8,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.602212,-2.2449117,-0.51356691,0.59047323,2.3171487,-2.1293955,-0.41070959,0.64463675,2.4566619,-2.0033276,-0.33069906,0.76726782,2.5556219,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1258979,3.0563788,2.2440169,3.0605135,0,0,0.89277524,5,0,-0.73896062,-0.4237074,0.088260464,2.1258097,-0.8098762,-0.22078103,0.12521164,2.266454,-0.490906,-0.17332248,0.23121837,2.3663898,3.6093369,4.3897147,2.15519,1.8466412,1.6843138,-1.9835401,0,4.4474192,3.9707568,-0.73695612,6.5525866,14,1.779294,0.79613894,9.090909,3.5999999,1.9753087,6.4386897,2.450659,1.2973132,1.4344575,4,1,1,0,1.827,-1.97363,3.8863957,1,1,6,1,1,1,0,0,0,0.69999212,-0.69999212,0.44109482,0.36893445,79.042473,4.0280342,0,8.458519,0,0,6.6995511,0,0,0,13.566921,0,33.931049,0,0.72118604,0.32593903,0.23284054,0.27881399,0.674061,0.045973442,105.09595,47.497971,33.931049,40.6306,98.228577,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,0,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.139905,6.6383791,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,144,15,52 O=C(OCC(CCCC)CC)c1ccc(O)cc1,2-ethylhexyl 4-hydroxybenzoate,DSSTox2DMolFile,5.5100002,5153-25-3,43.475445,0,0,1,2,2,0,6,0,40,1,3,18,14,51.411381,1.2852845,0,0,15,0,0,22,0,0,3,0,0,2.2063508,-2.7186987,-0.57300198,0.60994679,2.6727235,-2.6347389,-0.48889351,0.68764549,2.7840352,-2.4744058,-0.4532657,0.72724438,2.9168115,26.924555,7,0.3888889,6,40,1,18,6,8,0.44444445,33,0,13.380469,11.185995,9.9222851,10.673362,8.6682339,6.630856,5.7103257,6.6052847,1,1,0.75367016,12,0,-0.79765415,-0.37958723,0.063759074,2.5501659,-0.83941948,-0.26386139,0.14726575,2.6471615,-0.53293848,-0.21605732,0.16546695,2.7762396,3.2599382,6.1372747,4.1786404,4.2004833,4.1682653,-3.682555,0,4.41434,7.2694697,-0.13694383,7.7994967,14,1.490895,0.087800466,16.055555,8.9917355,6.1440001,13.235535,7.3220949,4.9578896,5.3839908,3,1,1,0,4.6199999,-4.19629,7.3364997,0,1,6,1,1,7,0,0,0,0.74716222,-0.74716222,0.39581755,0.39890406,187.49339,2.2085397,8.458519,22.058474,0,14.708499,0,0,0,0,13.566921,0,16.070677,0,0.88366121,0.11202387,0.060743768,0.1163388,0.88797611,0.055595025,233.78584,29.637598,16.070677,30.779177,234.92743,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,264.56503,0,0,0,264.56503,0,6,0,1,0,0,0.8888889,3.7653999,25.385227,7.7454643,10.999887,20.926258,31.458588,0,0,70.572739,75.473625,71.895454,7.1695299,34.862103,25.385227,4.4107962,8.4290028,0,146.04636,28.671722,66.652031,46.529999,0.50325835,5.1699252,3.3123665,8.0102749,264.56503,302.73456,13.566921,0,0,0,220.21893,17.212255,27.133842,250.338,716,22,80 Ic1c(CO)cccc1,Benzenemethanol 2-iodo-,NIST2DMolFile,3.3299999,5159-41-1,23.139551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,0,0,7,1,0,1,0,0,2.3545578,-2.2908525,-0.66046369,0.68706775,2.2636726,-2.1710718,-0.47060817,0.69153357,2.4084527,-2.0102155,-0.4114193,0.9197529,2.5947824,11.242449,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,6.9991841,4.0165076,4.6902347,4.342535,3.7648628,2.1809037,3.0580783,0,0,1.3174359,5,0,-0.78788745,-0.39791098,0.066548787,1.9949187,-0.77979243,-0.24120435,0.14083259,2.1648748,-0.49493161,-0.18312085,0.27689049,2.3654478,1.5135326,2.6483376,1.4488049,2.5910161,2.591018,-2.668406,0,3.2913964,4.4097233,-6.0145221e-006,12.220797,14,1.0000783,3.5856565e-006,7.1111112,3.2396693,1.704142,7.8513646,3.6249802,1.9312499,3.1623378,1,1,1,0,2.572,-2.1474199,4.7097182,0,1,6,1,1,1,0,0,0,0.25946695,-0.25946695,0.80555433,0.82922834,36.865623,0,0,0,22.058474,0,0,78.607002,0,0,0,13.566921,0,0,0.76422328,0.61002731,0.089788869,0.23577672,0.38997266,0.14598784,115.47263,92.173927,13.566921,35.625397,58.924099,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,151.09802,0,0,0,151.09802,0,3,0,1,0,0,0.11111111,2.0499001,25.385227,0,1.6596429,0,3.185575,0,0,70.572739,0,77.708267,4.5286798,0,25.385227,1.6596429,3.185575,0,91.498993,0,56.782009,20.23,0.7642045,4.1699252,2.0751474,6.0174446,151.09802,172.28922,0,0,0,0,137.5311,0,13.566921,234.036,86,10,40 O=[N+]([O-])c1c(O)c(C=O)ccc1,Benzaldehyde 2-hydroxy-3-nitro-,NIST2DMolFile,3.8699999,5274-70-4,19.961966,1,1,0,0,2,0,6,0,17,1,3,12,7,30.225744,1.7779849,0,0,7,0,0,5,0,1,4,0,0,2.5711834,-2.1392608,-0.56927818,0.65702283,2.2626934,-2.0661352,-0.4965933,0.66697884,2.3891428,-1.8847623,-0.40776172,0.80633199,2.5084841,7.6800351,2,0.16666667,6,17,2,12,0,2,0.16666667,9,0,9.1378279,5.9285731,3.809401,4.5604777,5.6639023,3.0807562,2.032692,2.8914115,0,0,0.94946724,6,0,-0.73331338,-0.4330436,0.13656484,2.0824184,-0.81007278,-0.25653735,0.12003054,2.1972857,-0.49079728,-0.20154509,0.25991172,2.3292034,5.098527,5.4753094,2.9719212,1.7701569,1.5058281,-2.0275733,0,5.3690262,4.1047683,-0.99370605,4.8016653,14,1.0389521,3.0219238,10.083333,4.296875,2.25,6.7430162,2.7548637,1.3950307,1.5480075,5,1,1,0,1.456,-1.81927,3.9693768,1,1,6,1,1,2,0,0,0,0.98292571,-0.98292571,0.31841177,0.28798765,31.616989,22.045069,0,0,30.516994,0,6.6995511,0,0,0,13.566921,0,47.497971,0,0.44246039,0.4018921,0.31260285,0.55753958,0.59810787,0.24493675,67.228981,61.064888,47.497971,84.714516,90.878601,37.216545,0.5,1,0,0,0,0,1,0,0,0,1,0,151.9435,0,0,0,151.9435,0,3,1,1,0,0,0,1.1129,25.385227,7.0856161,20.14522,50.935009,27.047791,0,0,52.929554,0,8.0001755,4.0148702,30.947832,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,20.14522,83.120003,0.65002245,4.5849624,2.3758802,6.8822927,151.9435,170.70625,13.566921,0,0,0,68.820129,55.989521,27.133842,167.12,189,17,56 O=[N+]([O-])c1c(C(=O)OC)ccc(C(=O)OC)c1,1 4-Benzenedicarboxylic acid 2-nitro- dimethyl ester,DSSTox2DMolFile,3.4300001,5292-45-5,29.513138,1,1,0,0,2,0,6,0,26,0,2,17,9,44.953053,1.7289635,0,0,10,0,0,9,0,1,6,0,0,2.6940315,-2.2198732,-0.28668332,0.25077605,2.3296463,-2.2754846,-0.10395475,0.35345697,2.3431163,-1.9772106,-0.043218631,0.49020326,2.5682845,16.842863,3,0.17647059,6,26,3,17,1,5,0.29411766,17,0,12.999636,9.1287546,6.2320509,7.0080719,8.0064373,4.4597821,2.2380338,3.1329932,0,0,0.9293229,9,0,-0.74601221,-0.41875085,-0.051177975,2.2590628,-0.83314073,-0.20818526,0.049529966,2.2869513,-0.49244341,-0.12946552,0.15887915,2.4973783,7.4336281,6.5148902,6.5148902,2.2203224,2.2203224,-3.0120804,0,6.5554776,5.8175941,0,14,14,1,0,15.058824,6.8052931,3.7288942,10.781568,4.7606769,2.5605245,3.0192683,7,0,1,0,1.758,-2.93857,5.6474071,1,1,6,1,1,3,0,0,0,1.6251551,-1.6251551,0.18571559,0.18171084,31.616989,22.045069,2.2085397,71.316856,0,21.408051,14.708499,0,0,0,0,0,66.072403,0,0.55449229,0.28805229,0.28805229,0.44550768,0.71194768,0.15745538,127.18745,66.072403,66.072403,102.18895,163.304,36.11655,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,229.3764,0,0,0,229.3764,0,5,1,1,0,0,0.23529412,1.168,0,22.576544,21.999775,50.935009,54.095581,70.767738,0,52.929554,0,2.7567475,5.5775399,76.809822,0,50.935009,6.37115,2.7567475,52.929554,15.490929,70.767738,98.419998,0.52255934,5.0874629,2.8792009,7.8961167,229.3764,247.61145,27.133842,0,0,0,133.88701,68.35556,27.133842,239.183,512,26,80 S(CC=C)c1ccccc1,(Allylthio)benzene,NIST2DMolFile,3.6900001,5296-64-0,25.40793,1,1,0,0,0,0,6,0,20,0,0,10,10,24.689957,1.2344978,0,0,9,0,0,10,0,0,0,0,1,2.0502915,-2.2948174,-0.62347054,0.67262077,2.2451012,-2.1832623,-0.50756484,0.7857275,2.428093,-1.9513671,-0.47148135,0.83633226,2.6196959,13.21207,3,0.30000001,6,20,1,10,3,3,0.30000001,13,0,7.2342043,6.6030602,5.378315,6.5270977,4.9318519,4.2055779,2.7271802,4.0236034,0,0,0.74110341,7,0,-0.75725907,-0.38364366,0.073790379,2.0246506,-0.75497782,-0.25082424,0.17766045,2.2235596,-0.43934521,-0.20528103,0.21318386,2.3639307,0.62237853,1.7744888,1.7744888,2.9331827,2.9331827,-2.8251345,0,4.0118971,4.6000524,0,14,14,1,0,8.1000004,4.7603307,3.1111112,6.7706733,3.8910127,2.4965925,2.6344776,0,0,1,0,3.1600001,-2.9025099,4.7964358,0,1,6,1,1,3,0,0,0,0.12697247,-0.12697247,0.6937077,0.85738927,83.227074,17.784555,0,0,0,0,0,45.216946,0,19.760618,0,0,0,0,1,0.39145657,0,0,0.6085434,0,165.9892,64.977562,0,0,101.01163,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.9892,0,0,0,165.9892,0,4,0,1,0,0,1,2.9647,0,0,0,17.233564,0,1.5507339,0,105.85911,0,64.320335,4.7364001,0,0,1.5507339,0,0,105.85911,17.233564,64.320335,0,0.72192812,4.321928,2.5657051,6.2731547,165.9892,189.13016,0,0,0,0,165.9892,0,0,150.245,133,9,42 O(CC)c1c2c(ccc1)cccc2,1-ethoxynaphthalene,NIST2DMolFile,4.25,5328-01-8,29.923515,0,0,1,1,1,0,10,0,25,0,1,13,12,30.057304,1.2022922,0,0,12,0,0,12,0,0,1,0,0,1.9665315,-2.3910694,-0.54995394,0.60781682,2.3508039,-2.395828,-0.45195085,0.71291178,2.445349,-2.1467206,-0.41149965,0.75373614,2.6078293,15.034484,2,0.14285715,11,26,0,14,2,2,0.14285715,15,0,9.0960121,7.6568069,7.2485585,8.3889055,6.4150147,4.5212731,4.0284739,5.5067668,0,0,0.71170378,7,0,-0.79081011,-0.3678115,0.062039897,2.2717261,-0.88741738,-0.24660012,0.14465441,2.4664853,-0.51356012,-0.18558654,0.16598366,2.5891635,0.92596185,3.2464929,3.2464929,3.1258748,3.1258748,-3.0669317,0,5.4834309,5.3500051,0,14,14,1,0,9.5510206,4.4814816,2.0833333,6.834352,3.1072931,1.4060469,1.6335642,1,0,1,0,3.4230001,-3.6403501,5.4739556,0,1,11,1,2,2,0,0,0,0.33038399,-0.33038399,0.45022392,1,144.48499,8.458519,22.058474,0,0,0,0,0,0,0,0,0,0,2.503756,0.9858948,0.014105212,0.014105212,0.014105212,0.9858948,0,175.00198,2.503756,2.503756,2.503756,175.00198,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,177.50574,0,0,0,177.50574,0,4,0,2,0,0,1,3.2385001,10.999887,0,0,20.926258,0,0,0,128.64822,0,38.569443,5.5117002,0,10.999887,0,5.2434282,5.1459289,123.50229,20.926258,33.326015,9.2299995,0.64772749,4.8073549,2.525754,7.1039762,177.50574,224.99669,2.503756,0,0,0,175.00198,0,2.503756,172.22699,236,18,64 O=C(NCCC)C,N-propylacetamide,Chemidplus3DMolFile,1.502,5331-48-6,18.036722,1,1,0,0,1,0,0,0,18,1,2,7,4,25.395262,1.4108479,0,0,5,0,0,11,0,1,1,0,0,2.7140133,-2.5510864,-0.15806785,0.17514588,2.4873378,-2.6466115,-0.09053614,0.207599,2.5329549,-2.2897491,-0.034925189,0.25898907,2.7458732,13.643277,2,0.33333334,0,17,1,6,3,3,0.5,16,0,5.6986704,4.8224621,3.9142137,3.9915638,3.2700555,2.5147843,1.7071068,1.7844571,0,0,0.7497896,5,0,-0.84291899,-0.23486574,-0.05049897,2.0287588,-1.1613828,-0.14728568,-0.018283103,2.0344481,-0.52255774,-0.11238196,0.017270911,2.2561135,2.0070374,4.7577453,2.7067513,0.50466859,0.50466859,-0.61699438,0,1.0136225,2.9200556,0,14,14,1,0,7,4.1666665,6,5.5470357,3.1522384,4.3067985,2.4979396,2,1,1,0,0.498,-0.29945001,2.9806359,0,1,0,1,0,2,0,0,0,0.50834858,-0.50834858,0.49562827,0.53221089,45.216946,29.408449,20.299505,0,0,12.949531,0,0,0,0,0,5.6825762,13.566921,0,0.74671149,0.15142308,0.15142308,0.25328848,0.8485769,0.10186541,94.924896,19.249496,19.249496,32.199028,107.87443,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.12392,0,0,0,127.12392,0,3,0,0,0,0,0.5714286,0.53250003,18.01075,5.2587838,23.862217,18.439579,0,0,0,0,18.868406,66.652031,2.89747,23.862217,0,18.01075,0,0,18.868406,23.698362,66.652031,29.1,0.80309099,3.5849626,2.2125823,5.195847,127.12392,120.11503,13.566921,0,0,5.6825762,94.924896,12.949531,19.249496,101.14899,52,4,24 BrCCCC#N,Butanenitrile 4-bromo-,NIST2DMolFile,2.5350001,5332-06-9,15.190758,1,1,0,0,1,0,0,0,12,0,1,6,4,19.509775,1.6258146,0,1,4,0,0,6,0,1,0,0,0,2.3766429,-2.4489801,-0.2101887,0.16396205,2.4610684,-2.3781559,-0.056614354,0.51621878,2.5556486,-2.2140164,-0.0080150738,0.62696731,2.7138247,8.5092421,2,0.40000001,0,11,0,5,4,3,0.60000002,10,1,4.8284273,5.032495,2.6213202,2.8284271,2.9142137,2.9658904,1.3535534,1.5,0,0,1.1457579,5,0,-0.74718761,-0.28643858,-0.047616236,1.8293412,-0.75488579,-0.13394842,0.21370825,1.9542764,-0.51177484,-0.095680386,0.29438186,2.0866013,2.1952462,2.6353188,2.6353188,1.4703797,1.4703797,-1.4284041,0,1.0982982,2.7271051,0,14,14,1,0,6,5,5.3333335,7.076448,6.1224575,6.7766037,7.2208753,1,0,1,0,1.068,-1.14513,3.0027792,1,1,0,1,0,3,0,0,0,0.27661067,-0.27661067,0.3843365,0.70808023,15.808495,36.151669,15.808495,0,0,0,0,0,43.624847,0,17.742489,0,0,0,1,0.47521481,0,0,0.52478516,0,129.136,61.36734,0,0,67.768661,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.136,0,0,0,129.136,0,3,1,0,0,0,1,1.685084,0,0,0,66.39904,0,0,0,0,37.736813,45.954094,2.8641,0,31.059357,0,16.601746,0,37.736813,18.737934,45.954094,23.790001,0.85240519,3.321928,2.1492555,4.7043028,129.136,123.89615,17.742489,0,0,0,91.094002,20.299505,17.742489,148.00299,35,3,18 O(CCCN)C,1-Propanamine 3-methoxy-,DSSTox2DMolFile,1.228,5332-73-0,16.276724,1,1,0,0,2,0,0,0,17,1,3,6,4,23.433121,1.3784188,0,0,4,0,0,11,0,1,1,0,0,2.3390923,-2.5558684,-0.11046095,0.097473599,2.5006437,-2.6891751,0.053135317,0.1838,2.4724362,-2.3060894,0.099413335,0.10671823,2.7405427,13.281277,3,0.60000002,0,16,0,5,5,3,0.60000002,16,0,4.8284273,4.1069188,3.1213202,3.1213202,2.9142137,2.1051717,1,1,0,0,0.76057941,5,0,-0.83998901,-0.27299172,-0.062526397,1.9911406,-1.3632786,-0.14951701,0.023800001,1.9766313,-0.52018285,-0.09094207,-0.054299999,2.2019663,3.4535801,2.7721648,1.9958577,-2.6079419,0.076306805,-0.10954238,0,0,2.4994009,0.99793881,14,4.3150129,1.0149165,3.6869657,6,5,5.3333335,6,5,5.3333335,5,2,2,1,0,-0.266,0.37369001,2.5953345,0,1,0,1,0,3,0,0,0,0.4823525,-0.4823525,0.36094159,0.7277928,0,15.808495,42.357979,35.658428,0,0,0,0,0,17.742489,0,0,0,2.503756,0.97805095,0.17748787,0.021949073,0.021949073,0.82251215,0,111.56739,20.246246,2.503756,2.503756,93.824905,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,114.07115,0,0,0,114.07115,0,3,0,0,0,0,1,-0.0184,32.897186,0,10.999887,39.365837,0,35.383869,0,0,18.868406,0,2.55474,10.999887,0,0,0,32.897186,18.868406,39.365837,35.383869,35.25,0.85240519,3.321928,2.1492555,4.7043028,114.07115,102.61913,2.503756,0,0,0,93.824905,0,20.246246,89.138,35,3,18 OC(Cc1ccccc1)(C)c1ccccc1,Benzeneethanol alpha-methyl-alpha-phenyl-,NIST2DMolFile,3.8,5342-87-0,37.870689,0,0,1,1,1,0,12,0,32,1,2,16,15,37.396641,1.168645,0,0,15,0,0,16,0,0,1,0,0,1.8537663,-2.5667598,-0.61494571,0.66785789,2.5596826,-2.472296,-0.51118118,0.7665059,2.6642587,-2.3169072,-0.46951407,0.82050163,2.8103004,17.491312,3,0.17647059,12,33,0,17,3,3,0.17647059,21,0,11.432875,9.4278231,8.9806099,10.432875,7.6834698,5.5020809,5.2784739,7.1834698,1,1,0.70817775,9,0,-0.78953797,-0.38151452,0.073105387,2.4867201,-0.7807278,-0.26386139,0.15577742,2.6164608,-0.51965094,-0.20646738,0.18329488,2.7581172,1.3302805,4.5205855,3.35693,3.546906,3.546906,-3.4761276,0,6.1299067,6.6301341,0,14,14,1,0,12.456747,5.5576558,3.495199,9.0254297,3.931736,2.4285064,2.2178504,1,1,1,0,3.7880001,-3.31248,6.7334504,0,1,12,1,2,3,0,0,0,0.25358936,-0.25358936,0.58908725,0.87086666,31.616989,15.808495,0,0,0,0,0,160.29349,0,0,0,13.566921,0,0,0.93869054,0.78568232,0.061309472,0.061309472,0.21431771,0,207.71896,173.86041,13.566921,13.566921,47.425484,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,221.28589,0,0,0,221.28589,0,5,0,2,0,0,0.0625,3.4482701,25.385227,0,0,0,6.37115,18.868406,0,176.43184,0,33.326015,6.6275802,0,25.385227,0,6.37115,0,195.30025,0,33.326015,20.23,0.56510133,5.0874629,2.9081767,7.69347,221.28589,276.99826,0,0,0,0,207.71896,0,13.566921,212.29199,447,21,80 O=C/C=C/C(C)C,(E)-4-methylpent-2-enal,Chemidplus3DMolFile,3.8199999,5362-56-1,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.742172,-2.5299635,-0.37719184,0.36974552,2.4707794,-2.4064221,-0.28773978,0.4574804,2.5968099,-2.2760906,-0.23453973,0.4763357,2.7301815,11.89007,2,0.33333334,0,16,2,6,2,2,0.33333334,14,0,5.6986704,4.7176495,4.309401,4.6986704,3.2700555,2.3904028,2.1547005,2.5629489,0,0,0.6976012,5,0,-0.7888667,-0.29626861,-0.015483329,2.0188119,-0.80516464,-0.21393807,0.070485771,2.1275368,-0.52239531,-0.152271,0.076628126,2.2619033,1.6466869,2.4313636,2.4313636,2.2015572,2.2015572,-1.5248284,0,1.6113256,2.9529338,0,14,14,1,0,7,4.1666665,6,5.2939663,2.9789441,4.0234241,2.2529185,1,0,1,0,1.66,-1.48016,3.0854185,1,1,1,1,0,2,0,0,0,0.30623278,-0.30623278,0.76386261,0.92463762,76.833931,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.72225773,0.22901624,0.10577026,0.27774227,0.77098376,0.17197201,92.642426,29.375416,13.566921,35.625397,98.89241,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.3975,0,0,44.007435,0,4.4107962,0,0,35.286369,0,66.652031,3.0042,23.862217,0,4.4107962,0,0,35.286369,0,86.797249,17.07,0.80309099,3.5849626,2.2125823,5.195847,128.26782,126.23975,13.566921,0,0,0,92.642426,22.058474,13.566921,98.144997,52,4,24 Clc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,Aniline 4-chloro-2 6-dinitro- (8CI),DougDB3DMolFile,4.1500001,5388-62-5,21.915173,1,1,0,0,0,0,6,0,18,1,1,14,9,38.793987,2.1552215,0,0,6,1,0,4,0,3,4,0,0,2.7391841,-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 OCCCC#C,Pent-4-yn-1-ol,NIST2DMolFile,1.58,5390-04-5,14.936344,1,1,0,0,1,0,0,0,14,1,2,6,5,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.3766429,-2.4820373,-0.47886804,0.52472687,2.4679952,-2.459837,-0.48195058,0.42956015,2.5286951,-2.2543964,-0.35672766,0.65289164,2.6932697,8.745656,2,0.40000001,0,13,0,5,4,3,0.60000002,12,1,4.8284273,3.6458843,3.1986706,3.8284271,2.9142137,1.9584563,1.6422285,2.2071068,0,0,0.70608479,5,0,-0.80021918,-0.3405281,0.089497633,1.8824551,-0.87365717,-0.28670543,-0.012528966,1.9384727,-0.52277166,-0.19143037,0.17706555,2.1015687,1.315605,3.6329679,2.4962111,0.58132505,0.58132505,-0.38480935,0,1.0986123,2.4297061,0,14,14,1,0,6,5,5.3333335,4.6244965,3.6119759,3.6049352,2.7839284,1,1,1,0,0.43200001,-0.39034,2.600487,0,1,0,1,0,3,0,0,0,0.31237721,-0.31237721,0.58629209,0.70552844,15.808495,15.808495,0,22.058474,0,0,0,29.408449,15.808495,0,0,13.566921,0,0,0.87936151,0.52271223,0.12063847,0.12063847,0.47728777,0,98.89241,58.783867,13.566921,13.566921,53.675465,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,0,0,0,0,0,0.39210799,25.385227,0,0,37.956833,31.488184,0,0,0,37.736813,0,2.51528,0,25.385227,0,17.030573,0,37.736813,52.41444,0,20.23,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,84.117996,35,3,18 ClCC(=O)OCCC,propyl 2-chloroacetate,NIH3DMolFile,4.1799998,5396-24-7,18.585136,1,1,0,0,1,0,0,0,17,0,1,8,5,27.347902,1.6087002,0,0,5,1,0,9,0,0,2,0,0,2.8924358,-2.4950562,-0.17224276,0.055475794,2.4764588,-2.4776473,-0.018750176,0.35141799,2.5381646,-2.2651176,0.066794634,0.31377625,2.7056875,13.132863,3,0.42857143,0,16,1,7,3,4,0.5714286,15,0,6.4057775,5.5717101,3.6213202,3.6986706,3.8080604,3.0593674,1.5606601,1.615355,0,0,0.92879939,6,0,-0.77293611,-0.32151163,-0.1045242,1.9735178,-0.89148551,-0.18951128,0.06570109,2.0063698,-0.52344042,-0.10534637,0.13159607,2.1885903,2.618705,3.5222363,3.5222363,1.3863397,1.3863397,-1.3333739,0,0.95522892,3.1650069,0,14,14,1,0,8,5.1428571,5,8.5231724,5.5341091,5.4272661,5.8960209,2,0,1,0,1.568,-1.2929699,3.3518796,1,1,0,1,0,3,0,0,0,0.66569138,-0.66569138,0.4334895,0.45128477,45.216946,0,0,40.178177,0,14.708499,0,0,0,29.581947,0,0,13.566921,2.503756,0.78883117,0.31321213,0.11025721,0.21116884,0.68678784,0.10091162,114.97707,45.652622,16.070677,30.779177,100.10362,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,145.75624,0,0,0,145.75624,0,3,1,0,0,0,0.5,1.1784,0,7.7454643,34.862103,40.109695,0,0,0,0,18.868406,72.474655,3.197,34.862103,0,0,0,0,18.868406,47.85516,72.474655,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,145.75624,137.28044,13.566921,0,0,0,114.97707,17.212255,13.566921,136.578,76,6,28 O=C(OCC)c1ccc(C(C)(C)C)cc1,ethyl 4-tert-butylbenzoate,Chemidplus3DMolFile,4.4200001,5406-57-5,36.486275,0,0,1,1,1,0,6,0,33,0,1,15,12,41.30064,1.2515346,0,0,13,0,0,18,0,0,2,0,0,2.3737459,-2.6311655,-0.28696251,0.18164721,2.5770888,-2.5361893,-0.080754481,0.24980552,2.6788239,-2.3690894,-0.040328026,0.3214024,2.8453295,22.551725,2,0.13333334,6,33,1,15,2,4,0.26666668,26,0,11.474691,9.833004,9.0165081,9.7675848,6.9477072,5.2253976,4.5284739,5.4621086,0,0,0.7275393,9,0,-0.79227543,-0.36889237,-0.093512766,2.4537942,-0.83163202,-0.2128339,-0.024835436,2.559871,-0.52157831,-0.13882342,0.010120249,2.7166443,2.4292309,4.2119946,4.2119946,4.1128001,4.1128001,-4.100965,0,4.2135544,6.1536417,0,14,14,1,0,13.066667,5.3650794,3.8109641,10.32718,4.1627126,2.9124074,2.8659389,2,0,1,0,3.687,-4.1134,6.1943026,0,1,6,1,1,3,0,0,0,0.58823264,-0.58823264,0.50275689,0.50667673,149.25079,2.2085397,0,22.058474,0,14.708499,0,33.825527,0,0,0,0,16.070677,0,0.87074226,0.20954007,0.067489117,0.12925774,0.79045993,0.061768621,207.34332,49.896206,16.070677,30.779177,188.2263,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,238.12251,0,0,0,238.12251,0,5,0,1,0,0,0.86666667,3.1608,0,7.7454643,10.999887,20.926258,30.233366,0,0,70.572739,0,133.30406,6.1098499,34.862103,0,0,6.37115,0,70.572739,28.671722,133.30406,26.299999,0.56650949,4.9068904,2.9499145,7.4797368,238.12251,258.59906,13.566921,0,0,0,207.34332,17.212255,13.566921,206.28499,394,20,72 BrCCCCC#N,5-Bromopentanenitrile,NIST2DMolFile,2.7850001,5414-21-1,18.284344,1,0,0,1,1,0,0,0,15,0,1,7,5,22.993719,1.5329145,0,1,5,0,0,8,0,1,0,0,0,2.4688981,-2.5432143,-0.21003954,0.16391364,2.5282509,-2.438957,-0.056470636,0.51609963,2.6488962,-2.3035681,-0.0080111893,0.62639445,2.779721,10.695656,3,0.5,0,14,0,6,5,4,0.66666669,13,1,5.5355339,5.7396016,3.3284271,3.5355339,3.4142137,3.4658904,1.8535534,2,0,0,1.0810425,6,0,-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 O=[N+]([O-])c1cc(O)c(C)cc1,Phenol 2-methyl-5-nitro-,NIST2DMolFile,3.6600001,5428-54-6,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4406667,-2.2633498,-0.45668337,0.55567938,2.2856491,-2.1195557,-0.38011518,0.55761659,2.447742,-1.9981009,-0.29038081,0.70578051,2.5491183,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1090608,3.0503957,2.2380338,3.0436769,0,0,0.89277524,6,0,-0.76056969,-0.44322774,0.051264629,2.1067052,-0.80929488,-0.23884587,0.076844893,2.2558775,-0.49251583,-0.16928507,0.22887726,2.3562775,3.7179992,4.5711679,2.6123328,1.5983922,1.5905266,-1.9196659,0,4.4380403,3.9694974,-0.021482922,8.6584749,14,1.1093293,0.012946934,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,4,1,1,0,1.8660001,-1.97363,3.8826573,1,1,6,1,1,1,0,0,0,0.70666939,-0.70666939,0.41049898,0.36551315,47.425484,19.836529,24.267014,0,0,6.6995511,0,0,0,0,13.566921,0,33.931049,0,0.72118604,0.32593903,0.23284054,0.27881399,0.674061,0.045973442,105.09595,47.497971,33.931049,40.6306,98.228577,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.3710012,6.6055841,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,152,14,52 BrC(C(=O)OC)C,methyl 2-bromopropanoate,Chemidplus3DMolFile,4.1799998,5445-17-0,16.361551,1,1,0,0,1,0,0,0,14,0,1,7,4,23.651484,1.6893917,0,1,4,0,0,7,0,0,2,0,0,3.2048719,-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 BrC(C(=O)OCC)CCCCCC,Ethyl 2-bromooctanoate,NIST2DMolFile,4.5,5445-29-4,34.923065,0,0,1,2,1,0,0,0,32,0,1,13,10,44.070095,1.3771905,0,1,10,0,0,19,0,0,2,0,0,3.3298297,-2.6721692,-0.15724482,0.046894204,2.632014,-2.560365,-0.018586595,0.30980089,2.7730196,-2.4230547,0.066837795,0.33354875,2.8855572,24.934933,7,0.58333331,0,31,1,12,7,8,0.66666669,30,0,10.104448,10.100449,7.3199911,7.3973413,6.2187438,5.9419537,4.1111369,4.1557951,1,1,0.95498061,10,0,-0.80084878,-0.31247464,-0.1131058,2.3957956,-0.89112914,-0.19122985,0.035402939,2.5061889,-0.53196019,-0.10544479,0.084292896,2.6284621,2.6439741,3.8449335,3.8449335,3.9699011,3.9699011,-3.3542767,0,0.95519763,5.6322985,0,14,14,1,0,13,8.5917158,7.1005917,14.577957,9.7307587,8.1092596,10.911891,2,0,1,0,4.0040002,-4.0093098,5.9165568,1,1,0,1,0,7,0,0,0,0.63506818,-0.63506818,0.4442825,0.47354588,137.85938,0,2.2522078,22.058474,0,14.708499,0,29.408449,43.624847,0,0,0,13.566921,2.503756,0.86989623,0.25233334,0.067930847,0.13010375,0.74766666,0.062172912,205.79491,59.695526,16.070677,30.779177,176.87856,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,236.57408,0,0,0,236.57408,0,5,1,0,0,0,0.23076923,3.2834001,0,7.7454643,39.142429,20.926258,0,0,0,0,94.342026,112.60612,5.8106999,34.862103,0,0,4.2803254,0,94.342026,28.671722,112.60612,26.299999,0.5894835,4.5849624,3.06777,7.0404611,236.57408,242.94943,13.566921,0,0,0,205.79491,17.212255,13.566921,251.164,310,13,50 O=C(OC)c1c(O)cc(OC)cc1,methyl 2-hydroxy-4-methoxybenzoate,Chemidplus3DMolFile,3.6199999,5446-02-6,25.715931,1,1,0,0,3,0,6,0,23,1,4,13,8,34.29332,1.4910139,0,0,9,0,0,10,0,0,4,0,0,2.4607489,-2.263108,-0.46480435,0.43247807,2.2648249,-2.2657206,-0.40322143,0.50485629,2.398222,-1.9852805,-0.25901055,0.6168738,2.5463209,15.72207,2,0.15384616,6,23,1,13,1,3,0.23076923,16,0,9.8449354,7.4040093,5.7320509,6.4307213,6.1850705,3.6405096,1.9880339,2.7996597,0,0,0.85098189,8,0,-0.78866804,-0.43694699,-0.03476293,2.1411552,-0.8868134,-0.30415526,0.060865171,2.2699072,-0.48462826,-0.17421718,0.11121328,2.4130521,4.0653887,6.8721361,4.7469072,1.40579,1.3452657,-1.750304,0,4.6160316,4.7503338,-0.44277564,7.0998464,14,1.9869157,0.34862956,11.076923,5.0242214,2.7210884,8.4107523,3.7183318,1.9702157,2.4056897,4,1,1,0,1.53,-1.45504,4.7110114,0,1,6,1,1,2,0,0,0,1.071676,-1.071676,0.27791795,0.30570576,31.616989,26.475554,8.458519,71.316856,0,14.708499,0,0,0,0,13.566921,0,16.070677,2.503756,0.81981736,0.1740025,0.10055574,0.18018262,0.82599753,0.079626873,151.43484,32.141354,18.574432,33.282932,152.57642,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,184.71777,0,0,0,184.71777,0,4,0,1,0,0,0.84615386,1.1874,36.385113,7.7454643,10.999887,0,27.047791,70.767738,0,52.929554,0,10.486856,4.5998302,34.862103,36.385113,0,13.672431,0,52.929554,7.7454643,70.767738,55.759998,0.6193822,4.7004399,2.6609266,7.0879498,184.71777,202.23109,16.070677,0,0,0,137.86792,17.212255,29.637598,182.175,250,18,60 O=[N+]([O-])c1cnc(OC)cc1,2-methoxy-5-nitropyridine,Chemidplus3DMolFile,2.99,5446-92-4,19.166758,1,1,0,0,1,0,6,0,17,0,1,11,6,31.712431,1.8654372,0,0,6,0,0,6,0,2,3,0,0,2.2813592,-2.1997998,-0.47250488,0.43290538,2.2233756,-2.2460012,-0.41147992,0.53974473,2.3089783,-1.9524653,-0.24421394,0.62561882,2.453655,11.051242,2,0.18181819,6,17,1,11,1,2,0.18181819,10,0,8.2675848,5.851223,3.7320509,4.276021,5.236382,2.882292,1.1993587,1.7247449,0,0,0.91926539,7,0,-0.76810694,-0.41770637,-0.0076677823,1.9974865,-0.88701391,-0.30961323,0.10136881,2.0900264,-0.49190339,-0.16180928,0.17056581,2.2286992,5.5311599,4.0813842,4.0813842,1.2080851,1.2080857,-1.8133528,0,4.4585218,3.849793,1.2778704e-006,14,12.893513,1.0000186,7.6182175e-007,9.090909,4.1326532,2.5,6.3549809,2.7722239,1.6155653,1.6015847,5,0,1,0,0.96899998,-1.27861,3.7567019,1,1,6,1,1,2,0,0,0,1.042303,-1.042303,0.2946597,0.29894873,0,35.645023,0,68.907463,0,0,6.6995511,0,0,0,0,5.6825762,33.931049,2.503756,0.68170363,0.27461395,0.27461395,0.31829637,0.72538608,0.043682445,104.55249,42.117382,42.117382,48.816933,111.25204,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.36942,0,0,0,153.36942,0,4,1,1,0,0,0.27272728,0.99839997,10.999887,23.871145,0,50.935009,0,35.383869,0,52.500725,0,7.5713482,3.7443399,7.0856161,27.785418,50.935009,4.8146005,2.7567475,52.500725,0,35.383869,67.940002,0.68403846,4.4594316,2.5410447,6.5738969,153.36942,161.08188,5.6825762,0,0,0,98.302513,49.384335,5.6825762,154.125,162,13,50 BrC([N+](=O)[O-])(C)C,2-bromo-2-nitropropane,NIH3DMolFile,4.8540001,5447-97-2,15.034758,1,1,0,0,0,0,0,0,13,0,0,7,4,25.841053,1.9877734,0,1,3,0,0,6,0,1,2,0,0,3.6027832,-2.403604,-0.2629638,0.030770808,2.5857866,-2.4911976,0.033500001,0.123,2.5440388,-2.2541945,0.1057,0.33669999,2.7506971,9.1052418,1,0.16666667,0,12,1,6,2,1,0.16666667,11,0,6.0773501,5.7276711,2.5,2.5,2.9433756,2.5707357,1,1,0,0,1.3234005,3,0,-0.69007057,-0.33929217,-0.12922919,1.9613122,-0.89997721,-0.1265,-0.037,1.996961,-0.53531027,-0.054299999,0.1767,2.1641016,3.14693,3.1861374,3.1861374,1.4274579,1.4274579,-1.5005621,0,1.0225199,2.7925689,0,14,14,1,0,7,1.8518518,2.6666667,8.5689678,2.3521502,3.5252876,2.8793571,3,0,1,0,2.4300001,-2.15516,2.8642142,1,1,0,1,0,1,0,0,0,0.52580822,-0.52580822,0.55569786,0.5,47.652882,58.816898,0,0,0,0,0,0,0,0,0,0,33.931049,0,0.75832731,0.24167271,0.24167271,0.24167271,0.75832731,0,106.46978,33.931049,33.931049,33.931049,106.46978,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,140.40083,0,0,0,140.40083,0,2,1,0,0,0,0.5714286,1.3941,0,7.0856161,0,50.935009,0,0,0,0,0,112.60612,3.0000401,7.0856161,0,50.935009,0,0,0,0,112.60612,45.82,0.80309099,3.5849626,1.5566567,5.2844763,140.40083,122.36809,0,0,0,0,106.46978,33.931049,0,167.98999,42,6,30 O=[N+]([O-])c1c(C)c(O)ccc1,3-Nitro-o-cresol,NIST2DMolFile,3.78,5460-31-1,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.5577297,-2.2469361,-0.53192687,0.61158395,2.317723,-2.1277361,-0.44945577,0.64695495,2.4607403,-2.0058994,-0.36320883,0.77016258,2.5586829,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1258979,3.0563788,2.2440169,3.0605135,0,0,0.89277524,5,0,-0.75943607,-0.43259865,0.087213188,2.1244602,-0.80944055,-0.25378335,0.11908346,2.2673717,-0.49143532,-0.18755062,0.22741571,2.3675468,3.7251782,4.5521426,2.6026421,1.5979525,1.5930556,-1.9241763,0,4.4380212,3.9694948,-0.019128468,8.7099323,14,1.0992495,0.011514197,9.090909,3.5999999,1.9753087,6.4386897,2.450659,1.2973132,1.4344575,4,1,1,0,1.827,-1.97363,3.8863957,1,1,6,1,1,1,0,0,0,0.70669025,-0.70669025,0.40458313,0.3655141,61.02544,22.045069,8.458519,0,0,6.6995511,0,0,0,0,13.566921,0,33.931049,0,0.72118604,0.32593903,0.23284054,0.27881399,0.674061,0.045973442,105.09595,47.497971,33.931049,40.6306,98.228577,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.2090006,6.6298118,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,146,15,52 Clc1c([N+](=O)[O-])cccn1,2-chloro-3-nitropyridine,Chemidplus3DMolFile,3.8699999,5470-18-8,16.784378,1,1,0,0,1,0,6,0,13,0,1,10,6,27.741188,2.1339376,0,0,5,1,0,3,0,2,2,0,0,2.4522195,-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 O=C(CCc1ccc(O)cc1)C,2-Butanone 4-(4-hydroxyphenyl)-,DougDB3DMolFile,2.5,5471-51-2,27.205517,1,1,0,0,2,0,6,0,24,1,3,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.1151397,-2.4578166,-0.63337815,0.52570367,2.4750924,-2.4269214,-0.55227935,0.53267336,2.5251036,-2.2083204,-0.41388768,0.73586959,2.7312541,14.076484,3,0.25,6,24,1,12,4,3,0.25,17,0,8.9746914,7.0790763,6.2236147,6.9746914,5.6815405,3.9562049,3.5284741,4.5268402,0,0,0.76269156,8,0,-0.76561809,-0.41443068,0.042376719,2.2397213,-0.81160474,-0.29658514,0.054146558,2.3565252,-0.50205249,-0.22636135,0.20888539,2.507056,2.5186212,5.4540958,3.6558998,1.7648005,1.7645141,-1.9439541,0,3.9418535,4.7540035,-0.0028130417,9.5496006,14,1.0195196,0.0016793994,10.083333,4.8888888,4,7.4624853,3.5079942,2.8007374,2.1815295,2,1,1,0,1.627,-1.27859,4.8387671,0,1,6,1,1,3,0,0,0,0.51188678,-0.51188678,0.29581934,0.57832402,47.425484,45.216946,8.458519,8.458519,0,0,0,33.825527,0,0,13.566921,0,13.566921,0,0.9204374,0.35749346,0.07956259,0.07956259,0.64250654,0,156.95192,60.95937,13.566921,13.566921,109.55946,0,0.5,1,0,0,0,0,1,0,0,0,1,0,170.51884,0,0,0,170.51884,0,4,1,1,0,0,1,1.91377,25.385227,5.6876111,23.862217,0,3.185575,18.868406,0,70.572739,18.868406,38.569443,4.7108798,23.862217,25.385227,0,8.4290028,0,108.30955,5.6876111,33.326015,37.299999,0.65002245,4.5849624,2.7882257,6.8100977,170.51884,199.43579,13.566921,0,0,0,134.92648,8.458519,27.133842,164.20399,223,12,54 S(=O)(=O)(C=C)c1ccccc1,Phenyl vinyl sulphone,NIST2DMolFile,4.2800002,5535-48-8,23.918344,1,1,0,0,2,0,6,0,19,0,2,11,8,30.710623,1.6163486,0,0,8,0,0,8,0,0,2,0,1,2.4695108,-2.3298891,-0.6274721,0.71612543,2.3327353,-2.2662764,-0.53807992,0.80350631,2.3902121,-1.9358072,-0.49986199,0.85431087,2.7235494,15.221656,2,0.18181819,6,19,1,11,2,2,0.18181819,12,0,8.3199911,6.71245,4.6712084,5.8199911,5.165832,4.638411,2.3189318,3.5236034,0,0,0.85500991,6,0,-0.8649351,-0.36044598,0.090591572,2.1230061,-0.76733208,-0.31410092,0.14881605,2.2058623,-0.40860656,-0.19056535,0.19305076,2.4217577,3.1924148,5.4995198,5.4995198,1.6765591,1.6765591,-2.1547201,1.3556441,3.7579482,4.4717631,0,14,14,1,0,9.090909,3.5999999,2.2145329,7.7362161,3.0091882,1.8216752,2.116339,2,0,1,0,1.346,-1.78855,4.5721474,0,1,6,1,1,2,0,0,0,0.99801594,-0.99801594,0.37093171,0.46700257,47.425484,0,61.02544,0,0,4.1846013,17.784555,0,6.5127993,0,0,0,0,32.016521,0.68046242,0.22805244,0.18950363,0.31953758,0.77194756,0.13003394,114.96372,38.529324,32.016521,53.98568,130.42007,21.969158,0.5,1,0,0,0,0,1,0,0,0,1,0,168.9494,0,0,0,168.9494,0,3,1,1,0,0,0.63636363,1.6038001,0,48.171688,6.8792672,0,0,1.5507339,0,104.22427,0,32.100792,4.3824801,48.171688,0,1.5507339,0,0,104.22427,0,38.980061,34.139999,0.68403846,4.4594316,2.3250134,6.6146426,168.9494,187.3101,32.016521,0,0,0,130.42007,6.5127993,32.016521,168.216,150,14,52 OC/C=C/C#C,Pent-2-en-4-yn-1-ol,NIST2DMolFile,2.4449999,5557-88-0,13.602758,1,1,0,0,1,0,0,0,12,1,2,6,5,15.900134,1.3250113,0,0,5,0,0,6,0,0,1,0,0,2.4389229,-2.2374101,-0.69916099,0.748725,2.198756,-2.286314,-0.68491006,0.67409784,2.1862612,-1.98069,-0.55491018,0.8771134,2.4526589,6.5592418,1,0.2,0,11,1,5,2,2,0.40000001,9,1,4.8284273,3.3863711,2.9391575,3.8284271,2.9142137,1.6351596,1.3189319,2.2071068,0,0,0.70608479,5,0,-0.79132003,-0.4003709,0.15181559,1.658674,-0.87297881,-0.33842587,0.063072145,1.6991904,-0.49284843,-0.2209627,0.24440061,1.926461,1.2968602,3.5323455,2.318651,0.79728895,0.79728895,-0.57962143,0,1.9706887,2.3769698,0,14,14,1,0,6,5,5.3333335,3.9198799,2.9266875,2.783,1.9120439,1,1,1,0,0.546,-0.81247002,2.5594966,0,1,1,1,0,2,0,0,0,0.2751821,-0.2751821,0.75950831,0.78188306,31.616989,0,0,0,22.058474,0,0,29.408449,15.808495,0,0,13.566921,0,0,0.68321532,0.52271223,0.12063847,0.31678471,0.47728777,0.19614623,76.833931,58.783867,13.566921,35.625397,53.675465,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,0,0,0,0,0,0.168108,25.385227,0,0,37.956833,31.488184,0,0,35.286369,0,0,2.5058801,0,25.385227,0,17.030573,0,35.286369,52.41444,0,20.23,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,82.101997,35,3,18 Clc1nc(N)nc(C)c1,2-Pyrimidinamine 4-chloro-6-methyl- (9CI),DSSTox2DMolFile,2.53,5600-21-5,18.280758,1,1,0,0,2,0,6,0,15,1,3,9,4,26.729055,1.7819371,0,0,5,1,0,6,0,3,0,0,0,2.4033213,-2.2154503,-0.52287793,0.46794429,2.2115247,-2.3374386,-0.3503055,0.56301463,2.3111804,-1.9550998,-0.19906662,0.76581007,2.4834487,8.9592419,0,0,6,15,0,9,1,0,0,9,0,6.8533711,5.6830211,3.0773504,3.4391575,4.1815405,2.8273993,1.0773503,1.3938469,0,0,0.94067061,4,0,-0.76423287,-0.41275862,0.050191075,1.9098905,-1.3350892,-0.19767301,0.14049023,2.0104191,-0.47993749,-0.13324432,0.29591072,2.1968586,5.1814179,4.8144712,1.0281217,0.53828537,0.57258266,-1.4662243,0,3.5737531,3.642705,0.080894187,14,8.0554924,1.3394947,0.050286356,7.1111112,2.7222223,2,5.7362294,2.12937,1.5181906,1.3571726,3,2,1,0,0.51800001,-1.9693,3.5851855,1,1,6,1,1,0,0,0,0,0.54232204,-0.54232204,0.43854097,0.40334725,15.808495,36.108002,9.0107584,0,15.681574,0,0,0,47.324436,0,0,11.365152,0,0,0.80009574,0.43377882,0.084000632,0.19990423,0.56622118,0.11590361,108.25169,58.68959,11.365152,27.046726,76.608826,15.681574,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,135.29842,0,0,0,135.29842,0,3,0,1,0,0,0.44444445,1.02062,32.897186,33.57106,0,0,2.7567475,0,3.0717793,17.643185,0,74.373749,3.6191399,0,33.57106,0,5.8285265,1.8990928,50.540371,0,72.474655,51.799999,0.7642045,4.1699252,1.9591479,6.0257225,135.29842,146.20314,11.365152,0,0,17.742489,81.498444,24.692331,29.107641,143.577,84,9,42 S(CC#C)c1ccccc1, Sulfide phenyl 2-propynyl (6CI 7CI 8CI),Name2DMolFile,3.54,5651-88-7,24.074345,1,1,0,0,0,0,6,0,18,0,0,10,10,22.529325,1.2516291,0,0,9,0,0,8,0,0,0,0,1,2.0515065,-2.2335351,-0.62752301,0.65836245,2.2026753,-2.1231346,-0.4816817,0.81672502,2.3917687,-1.8883789,-0.44605768,0.87799227,2.5772119,11.025656,2,0.2,6,18,0,10,3,3,0.30000001,11,1,7.2342043,6.3959532,5.1712084,6.5270977,4.9318519,4.0313101,2.5529122,4.0236034,0,0,0.74110341,7,0,-0.74969363,-0.39527974,0.067386113,1.9713668,-0.77218539,-0.23807654,0.19741273,2.1655502,-0.42454207,-0.19499354,0.24667098,2.3140786,0.58429712,2.4643264,2.4643264,2.6971827,2.6971827,-2.6758239,0,4.4168444,4.4845943,0,14,14,1,0,8.1000004,4.7603307,3.1111112,6.3622193,3.6266673,2.3113191,2.3073654,0,0,1,0,2.8039999,-3.32493,4.7003322,0,1,6,1,1,3,0,0,0,0.17815226,-0.17815226,0.77787781,0.55740619,83.227074,0,17.784555,0,0,0,0,29.408449,35.569111,0,0,0,0,0,1,0.39145657,0,0,0.6085434,0,165.9892,64.977562,0,0,101.01163,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.9892,0,0,0,165.9892,0,4,0,1,0,0,1,2.4119079,0,0,0,34.264137,31.488184,1.5507339,0,88.215919,0,32.21954,4.5999999,0,0,1.5507339,17.030573,0,88.215919,48.721748,32.21954,0,0.72192812,4.321928,2.5657051,6.2731547,165.9892,189.13016,0,0,0,0,165.9892,0,0,148.229,133,9,42 O=C(OC1C2(C)C(C)(C)C(C1)CC2)C,[(1S 3R 4S)-4 7 7-trimethyl-3-bicyclo[2.2.1]heptanyl] ethanoate,Chemidplus3DMolFile,3.6800001,5655-61-8,36.05986,1,1,0,0,1,0,0,0,34,0,1,14,11,41.515625,1.2210478,0,0,12,0,0,20,0,0,2,0,0,2.1883271,-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=C(O)C#CCCCCC,Oct-2-ynoic acid,NIST2DMolFile,2.9430001,5663-96-7,23.685516,1,0,0,1,2,0,0,0,22,2,4,10,7,29.087946,1.3221793,0,0,8,0,0,12,0,0,2,0,0,2.8016484,-2.6143107,-0.36046439,0.18753456,2.5580182,-2.4493515,-0.29101229,0.2159858,2.7223141,-2.3685126,-0.067911245,0.45844159,2.8056054,14.076484,5,0.55555558,0,21,1,9,5,5,0.55555558,19,1,7.8199911,6.1838889,5.3284273,5.8199911,4.7700558,3.4883912,3.0606601,3.615355,0,0,0.75178772,8,0,-0.7957496,-0.42464423,-0.049108174,2.1492815,-0.87962186,-0.30720866,-0.037,2.2784157,-0.53061241,-0.12110281,0.18534799,2.3736675,2.0993733,4.7888913,1.5908179,2.4791701,2.7276354,-2.4285712,0,2.2299786,3.9550388,-0.99991578,2.9255586,14,1.000875,5.5931172,10,7.1111112,9.1428576,7.7998466,5.3748736,6.733665,4.1923189,2,1,1,0,2.4679999,-2.8963101,4.0898113,0,1,1,1,0,5,0,0,0,0.46369675,-0.46369675,0.7911194,0.53272456,92.642426,15.808495,0,0,0,0,14.708499,0,15.808495,13.566921,0,13.566921,0,0,0.82977051,0.25853029,0.081678368,0.17022951,0.74146968,0.088551134,137.82634,42.942337,13.566921,28.275419,123.15942,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,166.10176,0,0,0,166.10176,0,4,0,0,0,0,0,1.654708,0,7.7454643,23.862217,59.446373,0,0,0,0,75.473625,33.326015,3.95538,23.862217,0,25.385227,34.061146,0,75.473625,7.7454643,33.326015,37.299999,0.68007702,4.1699252,2.8566434,6.2384267,166.10176,170.37521,0,0,0,0,124.25941,14.708499,27.133842,140.18199,158,7,36 OCC(N)CCCC,1-Hexanol 2-amino-,NIST2DMolFile,2.415,5665-74-7,22.463896,1,0,0,1,2,0,0,0,23,2,4,8,6,29.928791,1.3012518,0,0,6,0,0,15,0,1,1,0,0,2.8620656,-2.6746829,-0.34203467,0.44928902,2.6207285,-2.7821596,-0.30754694,0.44569063,2.7060483,-2.4237115,-0.25634405,0.50411958,2.868247,15.738105,4,0.5714286,0,22,0,7,6,4,0.5714286,22,0,6.4057775,5.4303412,4.4057775,4.4057775,3.8080604,3.1731644,2.5236034,2.5236034,1,1,0.75001532,6,0,-0.83145612,-0.27345449,0.043008912,2.2757382,-1.3635159,-0.21574077,0.035985347,2.3256867,-0.52975601,-0.16486932,0.090666048,2.4891636,3.358994,3.3878233,1.300139,-1.36466,0.99956703,-0.67901379,0,0,3.4081724,0.99568754,14,4.6366029,1.0281796,3.2468591,8,5.1428571,5,8,5.1428571,5,5.1428571,2,3,1,0,0.63999999,-0.63878,3.4732587,0,1,0,1,0,4,0,0,0,0.34894913,-0.34894913,0.57582158,0.62704438,76.833931,0,6.6995511,0,22.058474,0,0,0,0,17.742489,0,13.566921,0,0,0.73977327,0.22870049,0.099099964,0.26022673,0.77129948,0.16112676,101.27597,31.30941,13.566921,35.625397,105.59196,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,136.90137,0,0,0,136.90137,0,3,0,0,0,0,0.25,0.4962,58.282413,0,3.9819686,20.926258,0,0,0,0,56.605217,33.326015,3.4586201,0,25.385227,0,3.9819686,32.897186,56.605217,20.926258,33.326015,46.25,0.75787848,3.8073549,2.3942251,5.6049271,136.90137,136.09322,0,0,0,0,105.59196,0,31.30941,117.192,76,6,28 N(C)(C)c1ncccc1,2-Pyridinamine N N-dimethyl- (9CI),DSSTox2DMolFile,2.45,5683-33-0,21.187929,1,1,0,0,1,0,6,0,19,0,1,9,6,25.839857,1.3599925,0,0,7,0,0,10,0,2,0,0,0,2.2770474,-2.4515448,-0.52624053,0.57184845,2.3428249,-2.5382872,-0.43934849,0.6604647,2.3382313,-2.1398058,-0.37818804,0.71793491,2.6536171,14.23207,1,0.11111111,6,19,0,9,2,1,0.11111111,13,0,6.6902347,5.7038283,4.809401,5.4057775,4.3045306,2.8885148,1.2886752,1.9082483,0,0,0.71374118,5,0,-0.8267805,-0.34506461,0.016881125,2.0575135,-0.98086458,-0.25333044,0.12363553,2.139287,-0.47988388,-0.18171653,0.15490653,2.3481822,3.1883061,3.0730534,3.0730534,1.115154,1.1618005,-1.5001763,0,3.3217289,3.78108,0.10753031,14,7.9190626,1.4068041,0.067821324,7.1111112,3.2396693,2,4.8594098,2.0925777,1.2218868,1.1298548,2,0,1,0,0.99400002,-0.36541,3.7923448,0,1,6,1,1,1,0,0,0,0.46691611,-0.46691611,0.25664619,0.5022735,47.425484,88.098427,11.190562,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96271205,0.037287965,0.037287965,0.037287965,0.96271205,0,146.71448,5.6825762,5.6825762,5.6825762,146.71448,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,152.39705,0,0,0,152.39705,0,3,0,1,0,0,0.77777779,1.1476001,3.1243138,16.78553,0,0,0,65.794373,0,70.143913,0,2.3279202,3.8564,0,16.78553,3.1243138,0,2.3279202,70.143913,0,65.794373,16.129999,0.7642045,4.1699252,2.1498685,6.0047355,152.39705,157.04712,5.6825762,0,0,0,135.52391,11.190562,5.6825762,122.171,88,9,40 C(C)c1ccc(-c2ccccc2)cc1,Biphenyl 4-ethyl- (8CI),NIST3DMolFile,4.9699998,5707-44-8,33.975101,0,0,1,1,0,0,12,0,28,0,0,14,14,28,1,0,0,14,0,0,14,0,0,0,0,0,1.7797335,-2.4241374,-0.64780819,0.69811022,2.367413,-2.3123057,-0.53807992,0.80591482,2.494875,-2.1590247,-0.49986199,0.85431087,2.6508856,15.304898,2,0.13333334,12,29,0,15,2,2,0.13333334,17,0,9.8031187,8.4032593,8.4032593,9.8031187,6.8981781,5.0427108,5.0427108,6.8981781,0,0,0.66889626,9,0,-0.77533859,-0.38798213,0.079730876,2.3132629,-0.69171172,-0.26386139,0.16445385,2.4925048,-0.51280636,-0.21605732,0.19305076,2.6252921,0,2.5879183,2.5879183,4.5480838,4.5480838,-5.4971471,0,6.3194342,6.0210996,0,14,14,1,0,10.515555,5.1855955,2.75,7.2358561,3.45398,1.786284,1.7851787,0,0,1,0,4.9808002,-4.8003998,6.1210623,0,1,12,1,2,2,0,0,0,0.031385623,-0.031385623,0.83999729,0.70692849,92.642426,0,0,0,0,0,0,148.90207,0,0,0,0,0,0,1,0.52275449,0,0,0.47724551,0,194.11902,101.47659,0,0,92.642426,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,194.11902,0,0,0,194.11902,0,5,0,2,0,0,1,3.9159701,0,0,0,0,3.185575,18.868406,0,165.15981,0,33.326015,6.1255999,0,0,0,3.185575,6.37115,177.65706,0,33.326015,0,0.61744827,4.9068904,2.8625898,7.2765365,194.11902,251.39026,0,0,0,0,194.11902,0,0,182.26599,319,18,68 O=Cc1ccc(OCCCC)cc1,Benzaldehyde 4-butoxy-,NIST2DMolFile,3.7160001,5736-88-9,30.299103,1,0,0,1,2,0,6,0,27,0,2,13,10,35.025246,1.2972313,0,0,11,0,0,14,0,0,2,0,0,2.0526261,-2.5725811,-0.55160892,0.52503592,2.5274665,-2.5040121,-0.48196101,0.64091134,2.6378336,-2.3323479,-0.36699328,0.70719624,2.7667351,18.178898,5,0.38461539,6,27,1,13,4,5,0.38461539,20,0,9.5186615,7.8245683,7.0080719,7.8115549,6.3637033,4.5456505,3.8171492,4.7483482,0,0,0.74079597,10,0,-0.79291695,-0.38559639,-0.012276406,2.2444463,-0.88757366,-0.28561354,0.12562166,2.3678696,-0.52828574,-0.1966746,0.13520288,2.5022435,2.5657196,4.1464081,4.1464081,2.7498128,2.7498128,-2.6271515,0,4.1709714,5.2391529,0,14,14,1,0,11.076923,6.4533334,4.1522493,8.4107523,4.7759905,3.0064535,3.0899749,2,0,1,0,3.1860001,-2.48557,5.3664322,0,1,6,1,1,5,0,0,0,0.61352891,-0.61352891,0.38164955,0.53849822,126.46796,8.458519,22.058474,0,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.80458021,0.082365535,0.082365535,0.19541976,0.91763449,0.11305423,156.98495,16.070677,16.070677,38.12915,179.04343,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,5,1,1,0,0,0.84615386,2.678,10.999887,0,20.14522,20.926258,27.047791,0,0,70.572739,37.736813,38.569443,5.2232499,23.862217,10.999887,0,8.4290028,0,108.30955,20.926258,53.471233,26.299999,0.6193822,4.7004399,3.0130005,7.0277357,195.11411,221.54413,16.070677,0,0,0,156.98495,22.058474,16.070677,178.231,294,14,56 O=Cc1ccc(OCCCCC)cc1,Benzaldehyde 4-(pentyloxy)-,NIST2DMolFile,4.1799998,5736-91-4,33.392689,0,0,1,2,2,0,6,0,30,0,2,14,11,38.187168,1.2729056,0,0,12,0,0,16,0,0,2,0,0,1.9984953,-2.6202743,-0.55156922,0.52503461,2.5689924,-2.5262146,-0.48186728,0.64090896,2.6998389,-2.3767521,-0.36699027,0.70717859,2.8120093,20.365313,6,0.42857143,6,30,1,14,5,6,0.42857143,23,0,10.225768,8.5316753,7.7151785,8.5186615,6.8637033,5.0456505,4.3171492,5.2483482,0,0,0.73365611,11,0,-0.79443872,-0.38512209,-0.012277988,2.3112493,-0.88761681,-0.28022721,0.12561986,2.4359119,-0.53034043,-0.1966676,0.13520418,2.5599539,2.5654154,4.2071009,4.2071009,3.261313,3.261313,-2.9590549,0,4.17097,5.6935382,0,14,14,1,0,12.071428,7.3125,4.8888888,9.3661032,5.5524106,3.651001,3.7146037,2,0,1,0,3.628,-3.0007901,5.8319921,0,1,6,1,1,6,0,0,0,0.61352891,-0.61352891,0.38164955,0.53849822,142.27646,8.458519,22.058474,0,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.8192268,0.076192297,0.076192297,0.1807732,0.92380768,0.10458089,172.79344,16.070677,16.070677,38.12915,194.85191,22.058474,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,210.92259,0,0,0,210.92259,0,6,1,1,0,0,0.85714287,3.0681,10.999887,0,20.14522,20.926258,27.047791,0,0,70.572739,56.605217,38.569443,5.6849499,23.862217,10.999887,0,8.4290028,0,127.17796,20.926258,53.471233,26.299999,0.59167278,4.8073549,3.1615813,7.2373362,210.92259,240.07159,16.070677,0,0,0,172.79344,22.058474,16.070677,192.258,375,15,60 OC(CCCCCCC)CCCCC,tridecan-6-ol,Chemidplus3DMolFile,5.2399998,5770-03-6,42.352203,0,0,1,2,1,0,0,0,42,1,2,14,13,43.765678,1.04204,0,0,13,0,0,28,0,0,1,0,0,3.0566916,-2.7318583,-0.14271344,0.21463849,2.6806073,-2.6364274,-0.088902809,0.24131462,2.8112457,-2.4855084,-0.059406061,0.28936908,2.9257863,30.609797,10,0.76923078,0,41,0,13,12,10,0.76923078,41,0,10.648418,10.095632,9.6484184,9.6484184,6.8080606,6.4889092,6.23071,6.23071,1,1,0.6726082,12,0,-0.80520225,-0.20041566,-0.05705376,2.6017396,-0.87481737,-0.11758588,-0.027427996,2.72088,-0.53491491,-0.10470128,0.014246508,2.8120186,1.3470058,2.7952502,1.7208859,4.9942756,4.9942756,-3.6447632,0,0,6.2569408,0,14,14,1,0,14,11.076923,11,14,11.076923,11,11.076923,1,1,1,0,5.1630001,-4.5677199,6.3894339,0,1,0,1,0,10,0,0,0,0.22315028,-0.22315028,0.68122029,1,216.90184,0,0,8.458519,0,0,0,45.216946,0,0,0,13.566921,0,0,0.94321734,0.056782637,0.056782637,0.056782637,0.94321734,0,225.36037,13.566921,13.566921,13.566921,225.36037,0,0.5,1,0,0,0,0,1,0,0,0,1,0,238.92729,0,0,0,238.92729,0,6,0,0,0,0,0,4.2880998,25.385227,0,6.4686494,0,0,0,0,0,188.68405,66.652031,6.3524799,0,25.385227,0,6.4686494,0,188.68405,0,66.652031,20.23,0.56466961,4.7004399,3.3325255,7.2351847,238.92729,255.93205,0,0,0,0,225.36037,0,13.566921,200.366,420,12,52 Brc1ccc(C(=O)OCC)cc1,Benzoic acid p-bromo- ethyl ester (8CI),NIST2DMolFile,4.3299999,5798-75-4,26.495136,1,1,0,0,1,0,6,0,21,0,1,12,9,33.180016,1.5800008,0,1,9,0,0,9,0,0,2,0,0,2.2673137,-2.3710504,-0.57522732,0.60112274,2.3634319,-2.3865473,-0.32042086,0.81776947,2.3760865,-2.1443632,-0.28100285,0.88349152,2.5990338,14.002863,2,0.16666667,6,21,1,12,2,3,0.25,14,0,8.9746914,8.2969656,5.5165076,6.2675848,5.736382,4.4573779,2.7784741,3.6734333,0,0,1.0165108,8,0,-0.76148295,-0.38232908,0.043938007,2.0839264,-0.83156478,-0.21369894,0.19934402,2.1923058,-0.51356858,-0.15435152,0.26005393,2.3755217,2.729027,3.8209269,3.8209269,2.9426882,2.9426882,-3.0206704,0,4.338943,4.9529281,0,14,14,1,0,10.083333,4.8888888,3.1141868,9.3008223,4.4737139,2.8319321,3.4674346,2,0,1,0,2.9860001,-3.1842101,5.1634898,0,1,6,1,1,2,0,0,0,0.60620451,-0.60620451,0.48785296,0.49165556,94.894638,2.2085397,0,22.058474,0,14.708499,0,43.624847,0,0,0,0,16.070677,0,0.84098846,0.30839935,0.083024412,0.15901154,0.69160068,0.075987123,162.7865,59.695526,16.070677,30.779177,133.87015,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,193.56567,0,0,0,193.56567,0,4,0,1,0,0,0.83333331,2.6257999,0,7.7454643,10.999887,20.926258,27.047791,3.0551045,0,70.572739,0,79.280106,5.00985,34.862103,0,3.0551045,3.185575,0,70.572739,28.671722,79.280106,26.299999,0.65002245,4.5849624,2.6897535,6.831584,193.56567,216.42758,13.566921,0,0,0,162.7865,17.212255,13.566921,229.073,211,14,54 O=C(N)c1sccc1,thiophene-2-carboxamide,Chemidplus3DMolFile,2.03,5813-89-8,16.935965,1,1,0,0,1,0,5,0,13,1,2,8,5,24.886435,1.9143412,0,0,5,0,0,5,0,1,1,0,1,2.3112392,-2.0858581,-0.59623545,0.62663263,2.1420336,-2.4473987,-0.47845858,0.67947924,2.2663212,-1.742968,-0.43994412,0.79947883,2.5001686,8.044035,1,0.125,5,13,1,8,0,1,0.125,7,0,5.9831276,4.9423943,2.7320509,3.2760208,3.8045304,3.0176203,1.2053418,1.7415817,0,0,0.92552525,4,0,-0.81820035,-0.39839733,0.099995226,1.8298739,-1.3702636,-0.24542826,0.19572034,1.9631091,-0.42808357,-0.19788294,0.29414144,2.1722968,2.0420074,5.0707059,0.62834585,1.0754958,1.0754958,-1.5706478,0,3.6108334,3.410517,0,14,14,1,0,6.125,2.52,1.4876033,4.9730396,1.9764425,1.1316037,1.2286159,2,2,1,0,0.37900001,-1.44367,3.4537518,0,1,5,1,1,1,0,0,0,0.45976892,-0.45976892,0.62112761,0.57564014,4.1846013,0,0,19.760618,0,12.949531,0,31.616989,17.784555,17.742489,0,0,13.566921,0,0.77453089,0.68628436,0.11535937,0.2254691,0.31371564,0.11010972,91.089256,80.710953,13.566921,26.516451,36.894749,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,117.60571,0,0,0,117.60571,0,2,0,1,0,0,0.25,0.847,32.897186,5.2587838,0,0,25.220617,0,0,51.102379,0,31.277687,3.28369,23.862217,0,0,1.3584013,32.897186,51.102379,5.2587838,31.277687,43.09,0.8112781,4,1.9241743,5.6553364,117.60571,131.95425,13.566921,0,0,17.742489,73.346764,12.949531,31.30941,127.167,62,6,36 O=C(OCC)/C(=C/C)/C,Crotonic acid 2-methyl- ethyl ester (E)- (8CI),NIST2DMolFile,2.5039999,5837-78-5,21.925516,1,1,0,0,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.3860526,-2.3890722,-0.10628164,0.037388735,2.3836577,-2.3989282,0.021845959,0.123,2.4224932,-2.1551049,0.084081069,0.13391559,2.627835,15.992484,2,0.25,0,20,2,8,2,3,0.375,18,0,7.276021,6.1009536,5.2844572,5.5689139,4.2187438,3.0200555,2.3231323,2.7331455,0,0,0.74680591,6,0,-0.76274538,-0.28640273,-0.12261127,2.0451579,-0.84415185,-0.17738722,-0.037,2.0995393,-0.51408565,-0.079863138,-0.046189092,2.283442,2.4539819,3.8429916,3.8429916,1.6473119,1.6473119,-1.4931899,0,1.8564872,3.6203344,0,14,14,1,0,9,4.8395061,3.5555556,7.2997561,3.809427,2.7182269,3.0897653,2,0,1,0,1.214,-1.1695,3.7196724,0,1,1,1,0,2,0,0,0,0.58259356,-0.58259356,0.50020254,0.51199925,90.433891,0,0,22.058474,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.80651766,0.20039706,0.10102259,0.19348234,0.79960293,0.092459746,128.30086,31.879171,16.070677,30.779177,127.20086,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.55555558,1.5157,0,7.7454643,34.862103,20.926258,0,3.185575,0,17.643185,0,99.978043,3.6064,34.862103,0,0,3.185575,0,17.643185,28.671722,99.978043,26.299999,0.71696228,4,2.3553886,5.9909067,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,128.17099,98,9,34 ClCCC(=O)N,3-chloropropanamide,Chemidplus3DMolFile,1.409,5875-24-1,13.362758,1,1,0,0,1,0,0,0,12,1,2,6,3,22.754887,1.8962406,0,0,3,1,0,6,0,1,1,0,0,2.6925194,-2.3599143,-0.23966664,0.2617977,2.4187102,-2.5565736,-0.1101322,0.42208308,2.3931742,-2.1220081,-0.054635391,0.4960677,2.6594396,7.2772422,2,0.40000001,0,11,1,5,3,2,0.40000001,10,0,4.9915638,4.0337057,1.9142135,1.9915638,2.7700555,2.1481364,0.85355341,0.90824831,0,0,1.0208657,4,0,-0.82251078,-0.31166282,0.022824815,1.7963253,-1.3703554,-0.15915264,0.1168475,1.7868872,-0.48654297,-0.12374739,0.22749278,2.0359979,2.3106034,6.3452206,1.7475252,0.1254849,0.1254849,-0.41549358,0,1.013463,2.4158885,0,14,14,1,0,6,3.2,5.3333335,5.9521275,3.1684799,5.2708316,3.1431994,2,2,1,0,-0.29699999,-0.51630002,2.5259473,1,1,0,1,0,2,0,0,0,0.48884222,-0.48884222,0.56273627,0.54939693,0,0,33.928196,0,0,12.949531,0,0,0,47.324436,0,0,13.566921,0,0.75395119,0.56501693,0.12588879,0.24604878,0.43498307,0.12015998,81.252632,60.891357,13.566921,26.516451,46.877728,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,107.76908,0,0,0,107.76908,0,2,1,0,0,0,0.5,0.1006,32.897186,5.2587838,23.862217,19.183437,0,0,0,0,18.868406,39.148643,2.45314,23.862217,0,0,0,32.897186,18.868406,24.442221,39.148643,43.09,0.85240519,3.321928,1.9086127,4.7417293,107.76908,99.417587,13.566921,0,0,17.742489,63.510143,12.949531,31.30941,107.54,32,3,20 BrC(C(=O)N)C,Propanamide 2-bromo- (9CI),Chemidplus3DMolFile,3.0039999,5875-25-2,14.232758,1,1,0,0,1,0,0,0,12,1,2,6,3,22.754887,1.8962406,0,1,3,0,0,6,0,1,1,0,0,3.077395,-2.3621252,-0.20445862,0.26078948,2.4181957,-2.5804312,-0.10314815,0.40585777,2.4062963,-2.1078193,-0.04658151,0.54210103,2.6952603,8.1472416,1,0.2,0,11,1,5,2,1,0.2,10,0,5.1547008,5.0269098,2.0773504,2.1547005,2.6427345,2.4927182,0.86602539,0.91068363,1,1,1.2978572,3,0,-0.82060945,-0.2781077,0.021678798,1.7965652,-1.370465,-0.16851188,0.10854748,1.8124901,-0.491916,-0.12019441,0.22155826,2.0813916,2.266541,6.063045,1.3666326,0.51214451,0.51214451,-0.75546324,0,1.0135249,2.6112642,0,14,14,1,0,6,2.2222223,3,7.1144557,2.7389235,3.8411992,3.2476585,2,2,1,0,0.28299999,-1.28984,2.7416098,1,1,0,1,0,1,0,0,0,0.4454385,-0.4454385,0.63724226,0.60097146,29.408449,0,2.2522078,0,0,12.949531,0,0,43.624847,17.742489,0,0,13.566921,0,0.77818751,0.62683177,0.1134885,0.22181249,0.37316823,0.10832398,93.027992,74.934258,13.566921,26.516451,44.610188,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,119.54445,0,0,0,119.54445,0,2,1,0,0,0,0.16666667,0.25510001,32.897186,5.2587838,28.142542,0,0,0,0,0,0,79.280106,2.7583399,23.862217,0,0,4.2803254,32.897186,0,5.2587838,79.280106,43.09,0.85240519,3.321928,1.5655962,4.7883415,119.54445,112.4492,13.566921,0,0,17.742489,75.285507,12.949531,31.30941,151.991,29,4,22 Cc1c(C)nccn1,Pyrazine 2 3-dimethyl-,NIST2DMolFile,2.1300001,5910-89-4,18.094343,1,1,0,0,2,0,6,0,16,0,2,8,6,22.490225,1.4056391,0,0,6,0,0,8,0,2,0,0,0,2.3570278,-2.2774522,-0.30261555,0.24138327,2.2769315,-2.203052,-0.27692401,0.25550792,2.3601651,-2.0275123,-0.097651467,0.47199884,2.5317264,11.385656,0,0,6,16,0,8,1,0,0,10,0,5.9831276,5.0491276,4.1547008,4.5689139,3.8045304,2.5469446,1.5833334,1.9880339,0,0,0.7360428,4,0,-0.74334288,-0.27342182,-0.13069449,1.9714339,-0.73963481,-0.21859963,-0.037,2.0424778,-0.48034543,-0.13419722,0.063952625,2.2325158,3.9942949,2.7023847,2.7023847,0.82850838,0.83009583,-1.3155382,0,3.0612307,3.2917173,0.0037266384,14,9.4270611,1.0248641,0.0022258405,6.125,2.52,1.4876033,4.2058616,1.6221634,0.90394336,0.85282439,2,0,1,0,0.49533001,0.50462002,3.3182755,0,1,6,1,1,0,0,0,0,0.49065918,-0.49065918,0.24266414,0.5,0,72.216003,40.59901,0,0,0,0,0,0,0,0,11.365152,0,0,0.9084785,0.091521479,0.091521479,0.091521479,0.9084785,0,112.81501,11.365152,11.365152,11.365152,112.81501,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,124.18017,0,0,0,124.18017,0,3,0,1,0,0,1,1.0934401,0,33.57106,0,0,5.513495,0,0,34.428715,0,66.652031,3.1506,0,33.57106,0,5.513495,0,34.428715,0,66.652031,25.780001,0.8112781,4,1.8352377,5.6729054,124.18017,135.97035,11.365152,0,0,0,112.81501,0,11.365152,108.144,60,8,36 OCC#CCCCCCC,Non-2-yn-1-ol,NIST2DMolFile,3.6489999,5921-73-3,27.310688,1,0,0,1,1,0,0,0,26,1,2,10,9,29.682108,1.1416196,0,0,9,0,0,16,0,0,1,0,0,2.6622226,-2.6498182,-0.2516129,0.24908374,2.5887764,-2.4819393,-0.17569485,0.31237185,2.7562907,-2.401392,-0.02282354,0.45418236,2.8387713,17.491312,6,0.66666669,0,25,0,9,6,6,0.66666669,24,1,7.6568542,6.6898541,6.2426405,6.6568542,4.9142137,3.9804413,3.6642137,4.2071066,0,0,0.68252403,9,0,-0.79941368,-0.3036339,-0.031215517,2.2527587,-0.87809515,-0.21015181,-0.013215471,2.3888361,-0.53166211,-0.08909934,0.12809719,2.475862,1.2507259,3.9087415,2.45663,3.1475182,3.1475182,-2.5941899,0,1.0986121,4.2472486,0,14,14,1,0,10,9,9.1428576,8.6480942,7.6442938,7.6515841,6.6108575,1,1,1,0,2.711,-3.21315,4.4670124,0,1,1,1,0,6,0,0,0,0.34865165,-0.34865165,0.7385897,0.58765423,92.642426,15.808495,0,0,0,22.058474,0,0,31.616989,0,0,13.566921,0,0,0.79722965,0.25717491,0.077219337,0.20277037,0.74282509,0.12555103,140.06792,45.18391,13.566921,35.625397,130.5094,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,5,0,0,0,0,1,1.952508,25.385227,0,0,54.987408,0,0,0,0,94.342026,33.326015,4.3620801,0,25.385227,0,34.061146,0,94.342026,20.926258,33.326015,20.23,0.68007702,4.1699252,2.9572949,6.2278051,175.69331,181.82216,0,0,0,0,162.12639,0,13.566921,140.226,165,7,34 Clc1cc(C#N)c(N)cc1,Benzonitrile 2-amino-5-chloro-,DSSTox2DMolFile,3.4400001,5922-60-1,20.033964,1,1,0,0,1,0,6,0,15,1,2,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,2,0,0,0,2.4328337,-2.1954615,-0.62068927,0.63164711,2.1606419,-2.3268194,-0.3819904,0.85651368,2.3319318,-1.851526,-0.34035185,0.91748351,2.5002542,5.886035,0,0,6,15,0,10,1,1,0.1,8,1,7.5604777,5.8905082,3.7320509,4.5604777,4.736382,3.0672624,1.9880339,2.8745749,0,0,0.87664109,5,0,-0.80660766,-0.41537178,0.071470894,1.9513005,-1.3343248,-0.23981124,0.30530342,2.1213946,-0.40535405,-0.14539787,0.36942858,2.272763,3.045666,4.072721,1.1111622,1.9158279,1.9158279,-2.3440204,0,4.7892165,4.0430851,0,14,14,1,0,8.1000004,3.4082839,1.9911112,5.814003,2.3442712,1.3220257,1.3629599,2,2,1,0,1.521,-2.19098,4.0917335,1,1,6,1,1,1,0,0,0,0.37271717,-0.37271717,0.27232859,0.51190805,47.425484,13.427837,20.299505,0,0,0,0,0,47.324436,0,17.742489,0,0,0,1,0.44499409,0,0,0.55500591,0,146.21976,65.066925,0,0,81.152824,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.21976,0,0,0,146.21976,0,3,0,1,0,0,1,1.793884,32.897186,0,0,47.661102,3.185575,0,3.5006065,52.929554,0,41.905392,4.05794,0,31.059357,0,23.287928,2.7567475,85.826744,0,39.148643,49.810001,0.72192812,4.321928,2.1862772,6.3334241,146.21976,168.30605,17.742489,0,0,17.742489,90.435265,20.299505,35.484978,152.584,115,12,46 OC(CCC)C,2-Pentanol,DougDB3DMolFile,1.84,6032-29-7,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,2.6272149,-2.6193378,-0.14878403,0.22092533,2.5770111,-2.5663121,-0.10174894,0.24262406,2.669219,-2.3809078,-0.064778604,0.29542777,2.8131115,13.118484,2,0.40000001,0,17,0,5,4,2,0.40000001,17,0,4.9915638,4.4387774,3.9915638,3.9915638,2.7700555,2.4509041,2.1927054,2.1927054,1,1,0.70608479,4,0,-0.80435443,-0.20422606,-0.053194236,2.1142905,-0.87460113,-0.13152774,-0.027419498,2.1985571,-0.53039736,-0.10818306,0.017082952,2.3187563,1.3473359,2.246593,1.1826562,1.1731011,1.1731011,-0.71266592,0,0,2.6218555,0,14,14,1,0,6,3.2,5.3333335,6,3.2,5.3333335,3.2,1,1,1,0,1.455,-0.75941002,2.6885386,0,1,0,1,0,2,0,0,0,0.22314917,-0.22314917,0.68159413,1,90.433891,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,1,1.1673,25.385227,0,6.4686494,0,0,0,0,0,37.736813,66.652031,2.65888,0,25.385227,0,6.4686494,0,37.736813,0,66.652031,20.23,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,88.150002,32,3,20 OC/C=C\CO,(Z)-2-Butene-1 4-diol,NIST2DMolFile,0.85100001,6117-80-2,13.978344,1,1,0,0,2,0,0,0,14,2,4,6,4,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.4009097,-2.3175993,-0.63561416,0.70718557,2.2742774,-2.3551855,-0.66283721,0.574359,2.263937,-2.0545385,-0.51993114,0.80294949,2.5327234,8.745656,2,0.40000001,0,13,1,5,2,2,0.40000001,12,0,4.8284273,3.4633412,2.5689142,2.8284271,2.9142137,1.7822855,1.1498299,1.5,0,0,0.83147281,5,0,-0.79265422,-0.38983732,0.15938383,1.8011904,-0.87825114,-0.36621168,-2.362241e-005,1.8127903,-0.49614149,-0.24137582,0.22378498,2.0396571,2.6209328,4.339622,1.9764631,0.039657589,0.039657589,0.059055429,0,0.69314718,2.2708058,0,14,14,1,0,6,5,5.3333335,5.1585608,4.1438265,4.2584472,3.5626969,2,2,1,0,-0.454,0.30871999,2.3877399,0,1,1,1,0,2,0,0,0,0.43038419,-0.43038419,0.48354533,0.5,31.616989,0,0,0,44.116947,0,0,0,0,0,0,27.133842,0,0,0.30735561,0.26377395,0.26377395,0.69264442,0.73622602,0.42887044,31.616989,27.133842,27.133842,71.250793,75.73394,44.116947,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,3,0,0,0,0,0,-0.47279999,50.770454,0,0,41.852516,0,0,0,35.286369,0,0,2.3311601,0,50.770454,0,0,0,35.286369,41.852516,0,40.459999,0.85240519,3.321928,2.1492555,4.7043028,102.86778,96.26532,0,0,0,0,75.73394,0,27.133842,88.105995,35,3,18 OC/C=C/C,2-Buten-1-ol,DougDB3DMolFile,1.528,6117-91-5,13.176344,1,1,0,0,1,0,0,0,13,1,2,5,4,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.2878823,-2.3042626,-0.56002051,0.62742049,2.247225,-2.3003106,-0.48471767,0.57148802,2.3419795,-2.036377,-0.43694496,0.74791068,2.5147188,8.745656,1,0.25,0,12,1,4,2,1,0.25,11,0,4.1213202,3.309021,2.8618073,3.1213202,2.4142137,1.6351596,1.3189319,1.7071068,0,0,0.71809322,4,0,-0.79339308,-0.34507942,0.074163437,1.7557261,-0.87298626,-0.23995417,-0.00031340419,1.8433986,-0.49315721,-0.18797334,0.17964679,2.0023441,1.3189731,2.4965968,1.3359358,0.92887509,0.92887509,-0.50081033,0,0.69314682,2.0907087,0,14,14,1,0,5,4,4,4.1438265,3.1198249,2.830806,2.5856025,1,1,1,0,0.366,-0.21462999,2.2337537,0,1,1,1,0,1,0,0,0,0.24295855,-0.24295855,0.85623962,0.88571972,45.216946,0,0,0,22.058474,0,0,15.808495,0,0,0,13.566921,0,0,0.63140106,0.30393338,0.14037044,0.36859894,0.69606662,0.22822849,61.02544,29.375416,13.566921,35.625397,67.275421,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,0,0.55479997,25.385227,0,0,20.926258,0,0,0,35.286369,0,33.326015,2.18998,0,25.385227,0,0,0,35.286369,20.926258,33.326015,20.23,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,72.106995,20,2,14 O=C(CC(=O)C)CCCCC,Nonane-2 4-dione,NIST2DMolFile,3.506,6175-23-1,28.112688,1,0,0,1,2,0,0,0,27,0,2,11,7,33.852638,1.2538013,0,0,9,0,0,16,0,0,2,0,0,3.1728683,-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(CCCCCCCCCC)C,2-Dodecanone,DSSTox2DMolFile,4.6700001,6175-49-1,37.925034,0,0,1,2,1,0,0,0,37,0,1,13,11,39.691124,1.072733,0,0,12,0,0,24,0,0,1,0,0,2.8388162,-2.7170353,0.022977512,0.034142766,2.6528382,-2.5507712,0.123,0.123,2.8206627,-2.4645989,0.1057,0.1057,2.9065723,27.194967,9,0.75,0,36,1,12,11,9,0.75,35,0,9.9413109,9.2722092,8.8639612,8.9413109,6.2700558,5.7647843,5.5606604,5.6927052,0,0,0.67450678,11,0,-0.80273664,-0.1370225,-0.12585723,2.5152135,-0.81082743,-0.037,-0.037,2.6552701,-0.53357553,-0.054299999,-0.054299999,2.7312155,1.6570882,2.9107203,2.9107203,4.7741804,4.7741804,-4.216661,0,0.68980438,5.7253451,0,14,14,1,0,13,10.083333,12,12.072938,9.3023129,11.00853,8.6389418,1,0,1,0,4.1079998,-4.2601399,5.892014,0,1,0,1,0,9,0,0,0,0.2960476,-0.2960476,0.51034415,1,155.8764,45.216946,0,8.458519,0,0,0,76.833931,0,0,0,0,13.566921,0,0.9391942,0.06080582,0.06080582,0.06080582,0.9391942,0,209.55186,13.566921,13.566921,13.566921,209.55186,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,6,1,0,0,0,1,4.1062002,0,5.6876111,23.862217,0,0,0,0,0,169.81564,66.652031,5.7908001,23.862217,0,0,0,0,169.81564,5.6876111,66.652031,17.07,0.5894835,4.5849624,3.2942035,7.0021086,223.11879,237.40459,13.566921,0,0,0,201.09335,8.458519,13.566921,184.323,354,10,48 O=C/C=C/c1ccc(N(C)C)cc1,2-Propenal 3-(4-(dimethylamino)phenyl)-,DSSTox2DMolFile,3.52,6203-18-5,29.930309,1,1,0,0,1,0,6,0,26,0,1,13,10,36.051968,1.3866142,0,0,11,0,0,13,0,1,1,0,0,2.1731677,-2.472862,-0.58194298,0.59130549,2.3463306,-2.5372653,-0.50521511,0.66105229,2.4128151,-2.1461861,-0.39280009,0.76983255,2.6758928,17.149691,3,0.23076923,6,26,2,13,2,3,0.23076923,18,0,9.681798,7.896914,7.0414519,8.1044483,6.236382,4.1304455,2.7767091,4.0412416,0,0,0.71790093,9,0,-0.84302729,-0.38973749,0.026692264,2.2271874,-0.98071444,-0.26202089,0.13633057,2.3598614,-0.47990149,-0.18314902,0.17105946,2.5401683,2.6943712,4.3794284,4.3794284,2.5476685,2.5476685,-2.6237633,0,5.1720395,5.3555698,0,14,14,1,0,11.076923,5.671875,3.7037036,7.4814243,3.6903534,2.3337045,2.1237769,2,0,1,0,2.392,-1.8242199,5.4509015,1,1,7,1,1,3,0,0,0,0.53251088,-0.53251088,0.4399049,0.53171366,103.75906,67.79892,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.82804894,0.065482669,0.065482669,0.17195103,0.93451732,0.10646836,171.55798,13.566921,13.566921,35.625397,193.61646,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,207.18338,0,0,0,207.18338,0,5,1,1,0,0,0.92307693,1.9647,3.1243138,0,44.007435,0,3.185575,65.794373,0,88.215919,17.643185,2.7567475,5.5867,23.862217,0,3.1243138,3.185575,2.7567475,88.215919,17.643185,85.939598,20.309999,0.6193822,4.7004399,2.913255,7.0402699,207.18338,225.83478,13.566921,0,0,0,171.55798,22.058474,13.566921,175.231,280,15,58 OCC#CCC,2-Pentyn-1-ol,NIST2DMolFile,2.428,6261-22-9,14.936344,1,1,0,0,1,0,0,0,14,1,2,6,5,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.4229648,-2.3354728,-0.25247973,0.24929683,2.3085935,-2.2610433,-0.17712288,0.31259724,2.4438398,-2.1034958,-0.022898562,0.45634991,2.5458469,8.745656,2,0.40000001,0,13,0,5,2,2,0.40000001,12,1,4.8284273,3.8614271,3.4142137,3.8284271,2.9142137,1.9804413,1.6642135,2.2071068,0,0,0.70608479,5,0,-0.77366513,-0.30619121,-0.031131245,1.7569437,-0.87808675,-0.24754535,-0.013214516,1.8321034,-0.51169676,-0.08912129,0.13196857,1.9983549,1.2509573,3.6773467,2.2258487,1.0987879,1.0987879,-0.68786305,0,1.0986121,2.4297061,0,14,14,1,0,6,5,5.3333335,4.6244965,3.6119759,3.6049352,2.7839284,1,1,1,0,0.94300002,-1.15227,2.6150517,0,1,1,1,0,2,0,0,0,0.34865123,-0.34865123,0.73859054,0.58765495,29.408449,15.808495,0,0,0,22.058474,0,0,31.616989,0,0,13.566921,0,0,0.68321532,0.40178001,0.12063847,0.31678471,0.59821999,0.19614623,76.833931,45.18391,13.566921,35.625397,67.275421,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,0,0,0,0,1,0.39210799,25.385227,0,0,54.987408,0,0,0,0,18.868406,33.326015,2.51528,0,25.385227,0,34.061146,0,18.868406,20.926258,33.326015,20.23,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,84.117996,35,3,18 Clc1c(N)cc([N+](=O)[O-])cc1,Benzenamine 2-chloro-5-nitro-,DougDB3DMolFile,3.5999999,6283-25-6,19.877966,1,1,0,0,0,0,6,0,16,1,1,11,8,32.880585,2.0550365,0,0,6,1,0,5,0,2,2,0,0,2.4406667,-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 Clc1c([N+](=O)[O-])c(Cl)cc(Cl)c1[N+](=O)[O-],Benzene 1 3 5-trichloro-2 4-dinitro-,DSSTox2DMolFile,5.1900001,6284-83-9,23.174793,0,0,1,1,0,0,6,0,16,0,0,15,11,33.735336,2.1084585,0,0,6,3,0,1,0,2,4,0,0,2.8732603,-2.0506356,-0.60083479,0.62844366,2.3181851,-1.9875202,-0.28800079,0.95317805,2.4534311,-1.8481442,-0.28427079,0.9587971,2.5187783,4.8652072,2,0.13333334,6,16,2,15,1,2,0.13333334,8,0,11.748559,9.0064507,3.0773504,3.5938582,6.8579483,4.4557009,1.5773503,2.1498299,0,0,1.2204243,6,0,-0.67497122,-0.41825113,0.043838039,2.104084,-0.81281668,-0.1265,0.44157591,2.2691231,-0.49494386,-0.077358872,0.41919303,2.3418155,6.2917085,0.6928674,0.6928674,4.7237062,4.7237062,-4.98592,0,6.1615338,5.3026009,0,14,14,1,0,13.066667,4.8884296,2.5714285,12.815452,4.7874303,2.5152984,4.0902052,6,0,1,0,3.5810001,-5.16821,5.0778422,1,1,6,1,1,2,0,0,0,1.253996,-1.253996,0.25090998,0.20594239,15.808495,8.0560684,9.0394926,4.5197463,0,0,13.399102,0,88.745842,0,0,0,67.862099,0,0.60824919,0.75498867,0.32715529,0.39175081,0.24501131,0.064595513,126.16964,156.60794,67.862099,81.2612,50.822903,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,207.43085,0,0,0,207.43085,0,3,0,1,0,0,1,3.4632001,0,14.171232,0,101.87002,0,0,10.50182,17.643185,0,122.95943,5.4780798,14.171232,0,101.87002,10.50182,5.513495,17.643185,0,117.44593,91.639999,0.56650949,4.9068904,2.4654555,7.5586333,207.43085,221.59097,0,0,0,0,139.56874,67.862099,0,271.44299,332,25,74 BrCC(=O)C(=O)CBr,2 3-Butanedione 1 4-dibromo-,NIST2DMolFile,4.7620001,6305-43-7,17.411173,1,1,0,0,2,0,0,0,12,0,2,8,4,23.01955,1.9182959,0,2,4,0,0,4,0,0,2,0,0,3.3738623,-2.1859031,-0.20850562,0.09501233,2.3683977,-2.4059446,-0.081432737,0.55319381,2.2331381,-1.9238329,-0.015826451,0.6233685,2.6577015,8.8688278,3,0.42857143,0,11,2,7,2,3,0.42857143,9,0,6.5689139,7.1586323,2.4142137,2.5689142,3.718744,4.1428156,0.95710677,1.1498299,0,0,1.4977319,5,0,-0.64573151,-0.30490848,-0.099145353,1.7966391,-0.94413674,-0.24777339,0.22486775,1.7632947,-0.421422,-0.11350369,0.37977859,2.1106477,3.4545708,2.9930003,2.9930003,2.5459187,2.5459187,-2.4374785,0,1.6140062,3.4246054,0,14,14,1,0,8,3.9375,2.8125,11.581176,6.0219975,4.508709,8.7177267,2,0,1,0,0.92000002,-2.4403,3.7258205,1,1,0,1,0,3,0,0,0,0.71837956,-0.71837956,0.3058278,0.39996323,0,0,31.704325,0,16.917038,0,0,0,87.249695,0,0,0,27.133842,0,0.72975731,0.70171839,0.16646028,0.27024266,0.29828161,0.10378239,118.95403,114.38354,27.133842,44.05088,48.621365,16.917038,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,163.0049,0,0,0,163.0049,0,3,1,0,0,0,1,0.91439998,0,11.375222,47.724434,37.475868,0,0,0,0,0,91.908188,3.7602,47.724434,0,0,0,0,0,48.851093,91.908188,34.139999,0.75787848,3.8073549,2.1055162,5.6514521,163.0049,160.14214,27.133842,0,0,0,118.95403,16.917038,27.133842,243.882,68,8,30 O=C(OCC)CCC(=O)CCC(=O)OCC,Heptanedioic acid 4-oxo- diethyl ester,NIST2DMolFile,2.362,6317-49-3,35.372272,1,0,0,1,3,0,0,0,34,0,3,16,8,48.251698,1.4191676,0,0,11,0,0,18,0,0,5,0,0,3.4770267,-2.4915493,-0.23036394,0.056303322,2.5737233,-2.5111074,-0.089663774,0.123,2.5787861,-2.2712131,0.047343146,0.1057,2.7982473,26.383726,8,0.53333336,0,33,3,15,6,10,0.66666669,30,0,12.388906,9.7838821,7.7426405,7.9746914,7.5957541,5.4263983,3.8284271,4.0472069,0,0,0.83391732,12,0,-0.76413274,-0.38324022,-0.10369667,2.3360646,-0.84646744,-0.26937068,-0.037,2.3344054,-0.51456475,-0.13196053,-0.054299999,2.5470524,6.3524618,8.8814116,8.8814116,0.94842547,0.94842547,-1.6910419,0,2.6001177,5.9081855,0,14,14,1,0,16,10.173011,9.953125,13.34236,8.3726683,8.1112537,6.9819469,5,0,1,0,0.417,-0.92032999,5.988131,0,1,0,1,0,8,0,0,0,1.4271879,-1.4271879,0.19079612,0.21114844,58.816898,31.616989,31.616989,52.57547,0,29.416998,0,0,0,0,0,0,40.700764,5.0075121,0.69920003,0.18301493,0.18301493,0.30079994,0.81698507,0.11778501,174.62634,45.708275,45.708275,75.125275,204.04335,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,249.75162,0,0,0,249.75162,0,6,1,0,0,0,0.375,1.2421,0,21.178539,93.586426,41.852516,0,0,0,0,75.473625,66.652031,5.6740999,93.586426,0,0,0,0,75.473625,63.031055,66.652031,69.669998,0.521222,4.9068904,3.3369823,7.6498327,249.75162,254.36095,40.700764,0,0,0,166.16783,42.88303,40.700764,230.25999,565,16,64 Clc1c([N+](=O)[O-])cc(O)c(N)c1,2-amino-4-chloro-5-nitrophenol,DSSTox2DMolFile,4.1700001,6358-07-2,20.679964,1,1,0,0,1,0,6,0,17,2,3,12,8,35.612564,2.0948567,0,0,6,1,0,5,0,2,3,0,0,2.5932245,-2.1961639,-0.62787241,0.69327539,2.2556193,-2.318593,-0.41154727,0.81852704,2.4339988,-1.8946745,-0.36252433,0.94225609,2.5266981,6.4820352,1,0.083333336,6,17,1,12,1,1,0.083333336,10,0,9.3009653,6.5768681,3.1547005,3.7236147,5.5197444,3.3226843,1.6547005,2.2996597,0,0,1.0556284,6,0,-0.802692,-0.45402169,0.11381908,2.0688958,-1.3341742,-0.18367782,0.2357711,2.2435858,-0.49104559,-0.15230168,0.36873683,2.3374958,4.9688239,6.229311,1.218267,1.404518,1.4044275,-2.0761898,0,4.896256,4.3131933,-0.0037663176,9.4224443,14,1.0250912,0.0022495848,10.083333,3.8062284,2.25,8.0134716,2.9552608,1.7151089,1.9734915,5,3,1,0,1.523,-2.2683301,4.1640615,1,1,6,1,1,1,0,0,0,0.87920189,-0.87920189,0.3417061,0.29376042,15.808495,10.727585,28.78676,0,0,0,6.6995511,0,47.324436,0,13.566921,0,33.931049,0,0.74095029,0.60456198,0.21633519,0.25904971,0.39543799,0.042714525,116.2142,94.822403,33.931049,40.6306,62.022392,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,156.8448,0,0,0,156.8448,0,3,1,1,0,0,0,1.536,58.282413,7.0856161,0,50.935009,0,0,3.5006065,35.286369,0,49.905567,4.4183602,7.0856161,25.385227,50.935009,8.7440348,5.513495,68.183556,0,39.148643,92.07,0.65002245,4.5849624,2.3698092,6.881063,156.8448,173.85852,0,0,0,17.742489,91.60434,33.931049,31.30941,188.56999,187,17,58 Clc1c(O)c(N)cc([N+](=O)[O-])c1,Phenol 2-amino-6-chloro-4-nitro-,IndexNet2DMolFile,4.1999998,6358-09-4,20.679964,1,1,0,0,1,0,6,0,17,2,3,12,8,35.612564,2.0948567,0,0,6,1,0,5,0,2,3,0,0,2.5739267,-2.1923184,-0.60444015,0.66833985,2.2535129,-2.3189425,-0.40103769,0.83778811,2.4361193,-1.8958484,-0.34058574,0.93011725,2.5276268,6.4820352,1,0.083333336,6,17,1,12,1,1,0.083333336,10,0,9.3009653,6.5768681,3.1547005,3.7236147,5.5197444,3.3226843,1.6547005,2.2996597,0,0,1.0556284,6,0,-0.80073845,-0.44415307,0.11131845,2.069155,-1.3341945,-0.19207127,0.28876814,2.2442641,-0.49133897,-0.15297644,0.36816996,2.338583,4.9917479,6.3225694,1.3449075,1.3290633,1.3598331,-2.0528357,0,4.8753767,4.31039,-0.78946406,6.4259939,14,1.6730794,0.92888361,10.083333,3.8062284,2.25,8.0134716,2.9552608,1.7151089,1.9734915,5,3,1,0,1.523,-2.2683301,4.1640615,1,1,6,1,1,1,0,0,0,0.8823995,-0.8823995,0.32872891,0.29272115,0,40.164768,6.6995511,8.458519,0,6.6995511,0,0,47.324436,0,13.566921,0,33.931049,0,0.74095029,0.60456198,0.21633519,0.25904971,0.39543799,0.042714525,116.2142,94.822403,33.931049,40.6306,62.022392,6.6995511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,156.8448,0,0,0,156.8448,0,4,1,1,0,0,0,1.536,58.282413,7.0856161,0,50.935009,0,0,3.5006065,35.286369,0,49.905567,4.4183602,7.0856161,25.385227,50.935009,8.7440348,5.513495,68.183556,0,39.148643,92.07,0.65002245,4.5849624,2.3822954,6.878418,156.8448,173.85852,0,0,0,17.742489,91.60434,33.931049,31.30941,188.56999,188,17,58 O=C(OCCC(C)C)c1ccc(O)cc1,Benzoic acid 4-hydroxy- 3-methylbutyl ester,NIST2DMolFile,4.48,6521-30-8,34.194687,1,0,0,1,2,0,6,0,31,1,3,15,11,41.805649,1.3485693,0,0,12,0,0,16,0,0,3,0,0,2.1483746,-2.6446376,-0.62175566,0.64624834,2.5993087,-2.5695934,-0.53210205,0.73369998,2.6912942,-2.4034965,-0.49582219,0.7728712,2.8402898,20.365313,4,0.26666668,6,31,1,15,4,5,0.33333334,24,0,11.259149,9.0646753,7.8009648,8.552042,7.0922241,5.0548463,4.134316,5.0292754,0,0,0.77737141,10,0,-0.79529154,-0.37958723,0.07215444,2.3368156,-0.83177412,-0.26386139,0.16164063,2.4226754,-0.53303647,-0.21605732,0.18277088,2.5746975,3.2583485,5.9327884,3.9741755,2.9262366,2.8937054,-2.7838078,0,4.4143462,5.9063134,-0.13689795,7.799665,14,1.490769,0.087768771,13.066667,6.5540166,5.04,10.32718,5.0851974,3.8516588,3.50105,3,1,1,0,3.2939999,-2.9640801,5.9239917,0,1,6,1,1,4,0,0,0,0.74716109,-0.74716109,0.39581814,0.39890316,140.06792,2.2085397,8.458519,22.058474,0,14.708499,0,0,0,0,13.566921,0,16.070677,0,0.85825163,0.13649102,0.074010827,0.14174837,0.863509,0.067737542,186.36037,29.637598,16.070677,30.779177,187.50194,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,217.13954,0,0,0,217.13954,0,5,0,1,0,0,0.86666667,2.5950999,25.385227,7.7454643,10.999887,20.926258,31.458588,0,0,70.572739,18.868406,71.895454,5.78443,34.862103,25.385227,4.4107962,8.4290028,0,89.441139,28.671722,66.652031,46.529999,0.56650949,4.9068904,3.1020672,7.4648662,217.13954,247.15213,13.566921,0,0,0,172.79344,17.212255,27.133842,208.25699,428,17,68 Clc1c(C#N)c(C)ccc1,Benzonitrile 2-chloro-6-methyl-,DSSTox2DMolFile,3.46,6575-09-3,21.360758,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,0,8,1,0,6,0,1,0,0,0,2.5112462,-2.2567863,-0.53688073,0.57513618,2.240859,-2.1164351,-0.35300162,0.73735565,2.3907936,-1.9757954,-0.30129284,0.77659768,2.541254,7.6392422,0,0,6,16,0,10,1,1,0.1,9,1,7.5604777,6.313158,4.7320509,5.5604777,4.7532187,3.2845705,2.4940169,3.4687619,0,0,0.82239777,5,0,-0.74575919,-0.3607305,0.05154483,2.0119066,-0.60685468,-0.22116534,0.18728988,2.1752834,-0.47875491,-0.14998463,0.27834991,2.3159728,2.0298874,1.6144924,1.6144924,3.2271097,3.2271097,-3.099602,0,4.5666218,4.1356521,0,14,14,1,0,8.1000004,3.4082839,1.75,6.177103,2.5111759,1.2532315,1.5511792,1,0,1,0,2.4519999,-2.94402,4.2913184,0,1,6,1,1,1,0,0,0,0.28730342,-0.28730342,0.35136342,0.66415447,61.02544,6.7282863,20.299505,0,0,0,0,18.017035,29.581947,0,17.742489,0,0,0,1,0.42596954,0,0,0.57403046,0,153.3947,65.341469,0,0,88.05323,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.3947,0,0,0,153.3947,0,3,0,1,0,0,0,2.5201039,0,0,0,47.661102,6.37115,0,3.5006065,52.929554,0,72.474655,4.0904002,0,31.059357,0,26.473503,0,52.929554,0,72.474655,23.790001,0.72192812,4.321928,2.0822816,6.3482194,153.3947,176.98004,17.742489,0,0,0,115.35271,20.299505,17.742489,151.59599,112,13,46 Brc1c(O)cccn1,3-Pyridinol 2-bromo-,DSSTox2DMolFile,3.1500001,6602-32-0,16.419172,1,1,0,0,2,0,6,0,12,1,3,8,5,23.40991,1.9508258,0,1,5,0,0,4,0,1,1,0,0,2.3570278,-2.0949566,-0.72469181,0.77009445,2.0843277,-1.9456425,-0.61779565,0.84614247,2.3019805,-1.7857952,-0.53521299,0.97414798,2.4042625,6.9828281,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.5904388,2.7320509,3.2760208,3.8045304,2.8927348,1.2053418,1.7415817,0,0,1.1798286,4,0,-0.75068152,-0.41634583,0.15411489,1.7905309,-0.76207465,-0.2759414,0.22726035,1.9926054,-0.42826524,-0.21464241,0.37949151,2.1091759,3.1050696,3.4015315,1.3609042,1.3620348,1.5467589,-1.8109674,0,3.3714411,3.3271427,-0.36532962,7.2389517,10.249966,3.0012386,0.69210017,6.125,2.52,1.4876033,6.0234604,2.4716065,1.455632,1.8609531,2,1,1,0,1.567,-1.16644,3.4800756,0,1,6,1,1,0,0,0,0,0.44870794,-0.44870794,0.34484425,0.52380168,31.616989,20.299505,6.7432194,8.458519,0,0,0,43.624847,0,0,13.566921,5.6825762,0,0,0.95628536,0.48367643,0.04371462,0.04371462,0.51632357,0,124.31001,62.874348,5.6825762,5.6825762,67.118233,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,129.99258,0,0,0,129.99258,0,3,0,1,0,0,0.375,1.5497,25.385227,16.78553,0,0,0,2.626277,0,52.500725,0,51.197521,3.3601799,0,42.170757,2.626277,5.2434282,0,52.500725,0,45.954094,33.119999,0.8112781,4,1.8352377,5.6729054,129.99258,144.05905,5.6825762,0,0,0,103.99986,6.7432194,19.249496,173.99699,60,8,36 O=C(OC)/C(=C/C)/C,methyl (E)-2-methylbut-2-enoate,NIH3DMolFile,2.3800001,6622-76-0,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,3.3811879,-2.3126142,-0.1135814,0.052972183,2.3156953,-2.2952504,0.018277492,0.123,2.4042497,-2.0524874,0.083257854,0.13488232,2.5818465,13.80607,1,0.14285715,0,17,2,7,1,2,0.2857143,15,0,6.5689139,5.393847,4.5773501,4.8618073,3.718744,2.4325221,1.6160254,2.0260386,0,0,0.76013976,5,0,-0.7531023,-0.29961276,-0.10702781,1.9611095,-0.84403723,-0.18282022,-0.037,2.0231323,-0.48602673,-0.082020029,-0.04614637,2.2061229,2.4369614,3.7955556,3.7955556,1.3914604,1.3914604,-1.2420635,0,1.8564315,3.1659412,0,14,14,1,0,8,3.9375,2.8125,6.2972159,2.9778559,2.053056,2.3440254,2,0,1,0,0.87300003,-0.84228998,3.2581413,0,1,1,1,0,1,0,0,0,0.57985896,-0.57985896,0.50269318,0.5096997,61.02544,0,0,35.658428,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.78516895,0.22250876,0.11216936,0.21483105,0.77749127,0.1026617,112.49236,31.879171,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.5,1.1256,0,7.7454643,34.862103,0,0,38.569443,0,17.643185,0,66.652031,3.1447001,34.862103,0,0,3.185575,0,17.643185,7.7454643,102.0359,26.299999,0.75787848,3.8073549,2.1055162,5.6514521,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,114.144,68,8,30 Brc1c(O)ccc(C)c1,p-Cresol 2-bromo-,NIST2DMolFile,3.5999999,6627-55-0,20.839552,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,1,7,0,0,7,0,0,1,0,0,2.4091668,-2.2723684,-0.65539414,0.69170326,2.2304056,-2.10834,-0.4230552,0.82815331,2.4292095,-1.9821072,-0.36736289,0.9491176,2.5437996,8.9424486,0,0,6,16,0,9,1,0,0,10,0,6.8533711,6.6432252,4.2320509,4.8533711,4.1983771,3.4436212,2.2380338,3.0436769,0,0,1.0667931,5,0,-0.75908315,-0.39189893,0.06693165,1.9953194,-0.76170784,-0.19316374,0.16592829,2.2111864,-0.47903478,-0.14814214,0.30479124,2.3131201,1.1557198,3.1855474,1.307772,2.7040582,2.7033174,-2.4273131,0,3.3607929,3.9025533,-0.17060938,7.6867561,14,1.5790938,0.11152098,7.1111112,2.7222223,1.704142,7.109601,2.7215645,1.7036827,2.1499155,1,1,1,0,2.7290001,-2.58724,4.084281,0,1,6,1,1,0,0,0,0,0.25963569,-0.25963569,0.5276323,0.72961986,61.02544,2.2522078,8.458519,0,0,0,0,61.641884,0,0,13.566921,0,0,0,1,0.51181614,0,0,0.48818389,0,146.94498,75.208801,0,0,71.736168,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.94498,0,0,0,146.94498,0,3,0,1,0,0,0,2.46312,25.385227,0,0,0,3.185575,3.0551045,0,52.929554,0,84.523537,4.0543799,0,25.385227,3.0551045,8.4290028,0,52.929554,0,79.280106,20.23,0.7642045,4.1699252,2.0374763,6.0213828,146.94498,168.71124,0,0,0,0,133.37805,0,13.566921,187.036,84,10,42 Brc1c(C=O)cccc1,Benzaldehyde 2-bromo-,NIST2DMolFile,3.477,6630-33-7,19.505964,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,1,7,0,0,5,0,0,1,0,0,2.363049,-2.1475513,-0.61214471,0.65147287,2.1468813,-2.0298998,-0.4313426,0.85141045,2.3089302,-1.8180478,-0.393843,0.91153717,2.4907434,7.714035,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,6.2589607,3.8867514,4.6902347,4.342535,3.3337083,2.1160254,3.0580783,0,0,1.0667931,5,0,-0.7404573,-0.38050294,0.062668294,1.9136696,-0.7728194,-0.22078231,0.26010874,2.0844426,-0.39937446,-0.17457828,0.33101821,2.2504148,1.9129524,2.4729445,2.4729445,2.7034106,2.7034106,-2.6224241,0,4.0963268,3.8314834,0,14,14,1,0,7.1111112,3.2396693,1.704142,6.3667817,2.8559167,1.479895,2.0203331,1,0,1,0,2.6289999,-2.48138,4.0623207,0,1,6,1,1,1,0,0,0,0.33202255,-0.33202255,0.70670992,0.85273677,67.694725,0,0,0,22.058474,0,0,43.624847,0,0,0,0,13.566921,0,0.7575596,0.38920537,0.092326544,0.24244039,0.61079466,0.15011385,111.31957,57.191769,13.566921,35.625397,89.753197,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.94498,0,0,0,146.94498,0,3,1,1,0,0,0.77777779,2.2616,0,0,20.14522,0,27.047791,3.0551045,0,70.572739,0,45.954094,3.95295,23.862217,0,3.0551045,3.185575,0,70.572739,0,66.099312,17.07,0.7642045,4.1699252,2.0751474,6.0174446,146.94498,168.71124,13.566921,0,0,0,111.31957,22.058474,13.566921,185.02,86,10,40 Clc1c(O)cccn1,3-Pyridinol 2-chloro-,DSSTox2DMolFile,2.99,6636-78-8,15.549172,1,1,0,0,2,0,6,0,12,1,3,8,5,23.40991,1.9508258,0,0,5,1,0,4,0,1,1,0,0,2.3570278,-2.0920458,-0.72629094,0.76952928,2.0879025,-1.943035,-0.62009764,0.83706027,2.2986805,-1.7868146,-0.54592294,0.94754308,2.3926656,6.1128278,0,0,6,12,0,8,1,0,0,6,0,5.9831276,4.7603712,2.7320509,3.2760208,3.8045304,2.4777009,1.2053418,1.7415817,0,0,0.9579215,4,0,-0.74905211,-0.41918373,0.15376179,1.7934632,-0.76202846,-0.27336296,0.21719959,1.9845065,-0.4274137,-0.21364817,0.32476345,2.0909138,3.0890613,3.1570714,1.1654354,1.3319652,1.4106389,-1.6540695,0,3.4728055,3.1453857,-0.43677855,7.110198,10.812342,2.3434436,0.39630759,6.125,2.52,1.4876033,5.2538371,2.1077666,1.2169448,1.3842328,2,1,1,0,1.3609999,-0.81033999,3.2303402,0,1,6,1,1,0,0,0,0,0.47689271,-0.47689271,0.34279901,0.48295391,31.616989,20.299505,0,17.469278,0,0,0,0,29.581947,0,13.566921,5.6825762,0,0,0.95193106,0.4130654,0.048068937,0.048068937,0.58693457,0,112.53464,48.831444,5.6825762,5.6825762,69.385773,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,118.21722,0,0,0,118.21722,0,3,0,1,0,0,0.375,1.4406,25.385227,16.78553,0,0,0,0,3.0717793,52.500725,0,44.392071,3.0911801,0,42.170757,0,8.3152075,0,52.500725,0,39.148643,33.119999,0.8112781,4,1.8352377,5.6729054,118.21722,131.02744,5.6825762,0,0,0,89.956963,9.0107584,19.249496,129.54599,60,8,36 Clc1c(Cl)cc(N)c([N+](=O)[O-])c1,4 5-Dichloro-2-nitroaniline,NIST2DMolFile,4.6599998,6641-64-1,21.391172,1,1,0,0,0,0,6,0,16,1,1,12,9,34.490227,2.1556392,0,0,6,2,0,4,0,2,2,0,0,2.5932245,-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,-0.0059999907,2.0463624,-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 O=C(OCCCCCC)c1ccccc1,Benzoic acid hexyl ester,DSSTox2DMolFile,4.9400001,6789-88-4,36.486275,0,0,1,2,1,0,6,0,33,0,1,15,12,41.30064,1.2515346,0,0,13,0,0,18,0,0,2,0,0,1.9989206,-2.6511483,-0.55866122,0.61650348,2.5987117,-2.5334542,-0.45574087,0.71395314,2.741183,-2.4065278,-0.42426586,0.75634259,2.8431888,22.551725,6,0.40000001,6,33,1,15,6,7,0.46666667,26,0,10.932875,9.2387819,8.4222851,9.2257681,7.342535,5.564714,4.8677902,5.8569369,0,0,0.7275393,11,0,-0.79818243,-0.37611282,0.065856628,2.3578315,-0.83173019,-0.23836918,0.14673701,2.4597957,-0.53129458,-0.19224338,0.1690996,2.5920324,2.4301276,4.1087155,4.1087155,3.8875256,3.8875256,-3.4111829,0,4.213542,6.1536398,0,14,14,1,0,13.066667,8.1868515,5.5844874,10.32718,6.352098,4.267766,4.3732839,2,0,1,0,4.1279998,-3.8412499,6.2905116,0,1,6,1,1,6,0,0,0,0.55720675,-0.55720675,0.53075141,0.53489107,171.68491,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.8642481,0.070879899,0.070879899,0.1357519,0.92912012,0.064871997,195.95192,16.070677,16.070677,30.779177,210.66042,14.708499,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,226.73109,0,0,0,226.73109,0,6,0,1,0,0,0.86666667,3.4237001,0,7.7454643,10.999887,20.926258,27.047791,0,0,88.215919,75.473625,33.326015,6.0866499,34.862103,0,0,3.185575,0,163.68954,28.671722,33.326015,26.299999,0.56650949,4.9068904,3.2209594,7.4492445,226.73109,258.59906,13.566921,0,0,0,195.95192,17.212255,13.566921,206.28499,456,16,64 O=C(OCC)C(C(=O)OCC)=C(C)C,Propanedioic acid (1-methylethylidene)- diethyl ester,NIST2DMolFile,2.927,6802-75-1,31.476688,1,0,0,1,2,0,0,0,30,0,2,14,8,41.987438,1.3995812,0,0,10,0,0,16,0,0,4,0,0,4.2953701,-2.4063413,-0.2247856,0.056313641,2.4234014,-2.4312534,-0.084538482,0.123,2.4704463,-2.1685767,0.05005179,0.1057,2.6700168,23.239311,4,0.30769232,0,29,3,13,2,6,0.46153846,26,0,11.137828,9.0472069,7.4142137,7.7236147,6.5401111,4.5580606,3.1642137,3.5689142,0,0,0.80482459,8,0,-0.76445717,-0.37885109,-0.10368636,2.2589343,-0.84764224,-0.26608753,-0.037,2.267488,-0.51516789,-0.12956786,-0.054299999,2.4903567,4.5929737,5.7251282,5.7251282,2.4387543,2.4387543,-2.411428,0,3.0064955,5.3282671,0,14,14,1,0,14,7.3125,4.8888888,11.458982,5.8850355,3.883858,4.8168941,4,0,1,0,1.372,-2.2279201,5.3595819,0,1,1,1,0,4,0,0,0,1.1471163,-1.1471163,0.26181203,0.25972068,117.6338,0,2.2085397,44.116947,0,0,29.416998,2.2085397,0,0,0,0,32.141354,0,0.72968256,0.15083858,0.14114036,0.27031741,0.84916145,0.12917706,166.16783,34.349895,32.141354,61.558353,193.37628,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,227.72618,0,0,0,227.72618,0,4,0,0,0,0,0.64285713,1.449,0,15.490929,69.724205,41.852516,0,6.37115,0,0,0,133.30406,5.164,69.724205,0,0,6.37115,0,0,57.343445,133.30406,52.599998,0.56466961,4.7004399,2.6929398,7.3316059,227.72618,228.75294,27.133842,0,0,0,166.16783,34.424511,27.133842,200.23399,315,18,58 OC(CO)CCCC,1 2-Hexanediol,NIST2DMolFile,1.733,6920-22-5,21.499102,1,0,0,1,2,0,0,0,22,2,4,8,6,27.294752,1.2406706,0,0,6,0,0,14,0,0,2,0,0,2.8620656,-2.6497867,-0.45974836,0.59041262,2.6189976,-2.6481671,-0.52797091,0.4722808,2.7082107,-2.4137878,-0.3847051,0.65142673,2.8501604,15.304898,4,0.5714286,0,21,0,7,6,4,0.5714286,21,0,6.4057775,5.3002048,4.4057775,4.4057775,3.8080604,3.0980301,2.5236034,2.5236034,1,1,0.78055644,6,0,-0.79851419,-0.31348199,0.10008747,2.2425437,-0.92278415,-0.30824468,-0.0087639121,2.3039377,-0.53043962,-0.20715383,0.14983222,2.4443262,2.6167123,4.2857828,1.8398215,1.0233774,1.0233774,-0.5770874,0,0,3.2563384,0,14,14,1,0,8,5.1428571,5,8,5.1428571,5,5.1428571,2,2,1,0,0.86199999,-0.74488002,3.3252234,0,1,0,1,0,4,0,0,0,0.43791553,-0.43791553,0.49031287,0.50313646,76.833931,0,0,8.458519,22.058474,0,0,0,0,0,0,27.133842,0,0,0.63421643,0.20176145,0.20176145,0.36578354,0.79823858,0.1640221,85.29245,27.133842,27.133842,49.192318,107.35093,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,0,0,0,0,0.25,0.5298,50.770454,0,6.4686494,20.926258,0,0,0,0,56.605217,33.326015,3.26176,0,50.770454,0,6.4686494,0,56.605217,20.926258,33.326015,40.459999,0.75787848,3.8073549,2.3942251,5.6049271,134.48477,133.32027,0,0,0,0,107.35093,0,27.133842,118.17599,76,6,28 O=[N+]([O-])c1c(N)cc(C)c(C)c1,4 5-dimethyl-2-nitroaniline,Chemidplus3DMolFile,3.45,6972-71-0,24.551929,1,1,0,0,0,0,6,0,22,1,1,12,9,36.888214,1.6767371,0,0,8,0,0,10,0,2,2,0,0,2.5932245,-2.3470459,-0.25828722,0.32475346,2.3441432,-2.3419251,-0.073313445,0.44598013,2.479975,-2.0678985,-0.060392115,0.49510896,2.6254125,11.52807,1,0.083333336,6,22,1,12,1,1,0.083333336,15,0,9.3009653,6.9957609,5.1547008,5.7236147,5.5197444,3.532131,2.6547005,3.4543605,0,0,0.84412074,6,0,-0.79277879,-0.41828722,-0.035884693,2.2479548,-1.3342806,-0.1265,0.054200001,2.3734243,-0.49285653,-0.087062649,0.1767,2.5105345,3.7573237,5.3402119,1.8245258,2.0978661,2.0978661,-2.3108118,0,4.5103784,4.5854301,0,14,14,1,0,10.083333,3.8062284,2.25,7.0123801,2.5489287,1.4622805,1.4895047,4,2,1,0,1.835,-2.8438301,4.4780769,1,1,6,1,1,1,0,0,0,0.6545167,-0.6545167,0.45896518,0.39459658,74.625397,19.836529,6.6995511,0,0,0,6.6995511,4.4170794,17.742489,0,0,0,33.931049,0,0.75217938,0.34211683,0.20695765,0.24782063,0.65788317,0.04086297,123.32104,56.090618,33.931049,40.6306,107.86102,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,163.95164,0,0,0,163.95164,0,3,1,1,0,0,0,1.7938401,32.897186,7.0856161,0,50.935009,6.37115,0,0,35.286369,0,72.165527,4.6982799,7.0856161,0,50.935009,6.37115,5.513495,68.183556,0,66.652031,71.839996,0.65002245,4.5849624,2.3698092,6.881063,163.95164,184.92615,0,0,0,17.742489,112.27811,33.931049,17.742489,166.17999,187,17,58 O=C(C)c1[nH]c(C)cc1,Ketone methyl 5-methylpyrrol-2-yl (6CI 7CI 8CI),Name2DMolFile,2.1700001,6982-72-5,20.223137,1,1,0,0,1,0,5,0,18,1,2,9,6,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.3555968,-2.2247183,-0.29225537,0.2727775,2.3077061,-2.2048473,-0.11741146,0.34339514,2.3685174,-1.9564221,-0.099717736,0.42620173,2.5949714,11.456863,1,0.11111111,5,18,1,9,1,1,0.11111111,12,0,6.8533711,5.5629487,4.6547008,5.1462646,4.1983771,2.8648078,2.1606836,2.8045304,0,0,0.76475644,5,0,-0.85537773,-0.30837214,-0.048334185,2.0715451,-0.81328386,-0.1761882,0.040135093,2.1438217,-0.48140073,-0.11460713,0.083981372,2.3508594,1.759671,4.8325901,2.0000248,1.2413274,1.2413274,-1.4911374,0,3.3107042,3.6277659,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.8594098,1.7583466,1.0411344,0.94939184,2,1,1,0,0.74900001,-0.60667998,3.6664295,0,1,5,1,1,1,0,0,0,0.53649497,-0.53649497,0.35589722,0.54003185,31.616989,65.516449,6.6995511,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.85366166,0.14633837,0.14633837,0.14633837,0.85366166,0,112.29151,19.249496,19.249496,19.249496,112.29151,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.541,0,0,0,131.541,0,3,1,1,0,0,1,1.52572,0,5.6876111,16.78553,0,29.375711,0,0,35.286369,0,66.652031,3.5534201,23.862217,0,16.78553,5.513495,0,35.286369,5.6876111,66.652031,32.860001,0.7642045,4.1699252,2.1377439,6.0031919,131.541,149.1756,13.566921,0,0,5.6825762,103.83299,8.458519,19.249496,123.155,87,8,42 Clc1c(C)cc(O)c([N+](=O)[O-])c1,Phenol 4-chloro-5-methyl-2-nitro-,NIST2DMolFile,4.6300001,7147-89-9,22.006758,1,1,0,0,1,0,6,0,18,1,2,12,9,35.142502,1.9523612,0,0,7,1,0,6,0,1,3,0,0,2.5932245,-2.2503247,-0.44453633,0.54338402,2.2964873,-2.107945,-0.282076,0.62222326,2.4642646,-1.9872825,-0.20954029,0.75991243,2.5588095,8.2352419,1,0.083333336,6,18,1,12,1,1,0.083333336,11,0,9.3009653,6.9995179,4.1547008,4.7236147,5.5197444,3.5340092,2.1547005,2.8770101,0,0,0.99452966,6,0,-0.73888683,-0.43180153,0.060947824,2.1170909,-0.80969429,-0.1737844,0.1403553,2.2861764,-0.49204791,-0.12389597,0.28693148,2.3743556,3.8831377,4.0626478,1.9193842,2.4030256,2.3996885,-2.6735277,0,4.6554904,4.4033203,-0.51429218,6.9751654,14,1.9991829,0.43051919,10.083333,3.8062284,2.25,8.4098444,3.1171699,1.8163617,2.184576,4,1,1,0,2.493,-2.7079201,4.3658667,1,1,6,1,1,1,0,0,0,0.79114693,-0.79114693,0.39650786,0.32641548,45.216946,24.356276,0,8.458519,0,0,6.6995511,2.2085397,29.581947,0,13.566921,0,33.931049,0,0.75228226,0.483408,0.20687173,0.24771774,0.51659203,0.040846005,123.38914,79.288452,33.931049,40.6306,84.731293,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,164.01974,0,0,0,164.01974,0,3,1,1,0,0,0,2.2622199,25.385227,7.0856161,0,50.935009,3.185575,0,3.5006065,35.286369,0,80.474838,4.45082,7.0856161,25.385227,50.935009,11.929609,2.7567475,35.286369,0,72.474655,66.050003,0.65002245,4.5849624,2.3698092,6.881063,164.01974,182.53252,0,0,0,0,116.52177,33.931049,13.566921,187.582,187,17,58 Brc1c(C)cc([N+](=O)[O-])cc1,2-Bromo-5-nitrotoluene,NIST2DMolFile,4.1599998,7149-70-4,22.074759,1,1,0,0,0,0,6,0,17,0,0,11,9,32.325607,1.9015064,0,1,7,0,0,6,0,1,2,0,0,2.4406667,-2.2479675,-0.47741571,0.44807002,2.2790482,-2.1147656,-0.25439122,0.66792977,2.4294813,-1.9840325,-0.20025916,0.74667811,2.5566616,9.1052418,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,7.459722,4.2320509,4.8533711,5.1090608,3.8087695,2.2380338,3.0436769,0,0,1.1140809,6,0,-0.73640996,-0.39802873,0.0035468366,2.0780635,-0.80913758,-0.18675233,0.20044658,2.2385077,-0.49245852,-0.12266921,0.30912504,2.3576458,3.2040389,2.656091,2.656091,2.9160631,2.9160631,-3.0513003,0,4.3720484,4.3805327,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.219573,3.2191777,1.9608469,2.4054787,3,0,1,0,2.9719999,-3.4259701,4.4923091,1,1,6,1,1,1,0,0,0,0.57544523,-0.57544523,0.50004733,0.44886589,47.469151,35.645023,0,0,0,6.6995511,0,45.833389,0,0,0,0,33.931049,0,0.76040196,0.47036976,0.2000909,0.23959807,0.52963024,0.039507158,128.94757,79.764435,33.931049,40.6306,89.813728,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,169.57817,0,0,0,169.57817,0,3,1,1,0,0,0,2.66572,0,7.0856161,0,50.935009,3.185575,3.0551045,0,52.929554,0,82.036858,4.55334,7.0856161,0,53.990112,3.185575,2.7567475,52.929554,0,79.280106,45.82,0.68403846,4.4594316,2.3710012,6.6055841,169.57817,188.48361,0,0,0,0,135.64711,33.931049,0,216.034,152,14,52 O=C(OCC)c1ccc(C#N)cc1,Ethyl 4-cyanobenzoate,NIST2DMolFile,3.3699999,7153-22-2,26.305138,1,1,0,0,2,0,6,0,22,0,2,13,8,34.358891,1.5617677,0,0,10,0,0,9,0,1,2,0,0,2.2599499,-2.3709528,-0.64398229,0.70209843,2.3637593,-2.3867316,-0.53807992,0.75962961,2.3721099,-2.1444006,-0.46122342,0.85431087,2.598033,13.372863,2,0.15384616,6,22,1,13,2,4,0.30769232,14,1,9.681798,7.2802181,6.0165076,6.9746914,6.2743869,3.9490042,3.0284741,4.0816817,0,0,0.78035843,9,0,-0.76133573,-0.38305646,0.08192426,2.111264,-0.83158934,-0.26386139,0.16445385,2.1788621,-0.51356834,-0.21605732,0.19305076,2.3840613,4.2011552,4.4602633,4.4602633,2.2258375,2.2258375,-2.6797264,0,5.4853115,4.9535141,0,14,14,1,0,11.076923,5.671875,3.3240998,7.3780284,3.6341641,2.0600519,2.0625358,3,0,1,0,1.848,-2.4447501,5.0491567,0,1,6,1,1,3,0,0,0,0.74803627,-0.74803627,0.3953535,0.39843497,92.642426,4.4170794,20.299505,22.058474,0,14.708499,0,0,0,0,17.742489,0,16.070677,0,0.83622795,0.1799155,0.085510001,0.16377203,0.82008451,0.078262031,157.15997,33.813168,16.070677,30.779177,154.12599,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,187.93915,0,0,0,187.93915,0,5,0,1,0,0,0.84615386,1.734984,0,7.7454643,10.999887,68.587364,30.233366,0,0,70.572739,0,33.326015,4.71135,34.862103,31.059357,0,22.972897,0,70.572739,28.671722,33.326015,50.09,0.6193822,4.7004399,2.8413632,7.0577445,187.93915,212.87012,31.30941,0,0,0,119.11798,37.511761,31.30941,175.187,270,16,58 N#C/C=C/c1occc1,(E)-3-(furan-2-yl)prop-2-enenitrile,NIH3DMolFile,2.6900001,7187-01-1,17.555965,1,1,0,0,1,0,5,0,14,0,1,9,4,22.041843,1.5744175,0,0,7,0,0,5,0,1,1,0,0,2.0255075,-1.9856753,-0.56137538,0.6052959,2.1230185,-1.833546,-0.43988979,0.72792971,2.2779055,-1.6781303,-0.37718344,0.80995291,2.4249687,8.0420351,1,0.11111111,5,14,1,9,0,2,0.22222222,7,1,6.5270977,4.7422132,3.8867514,4.8199911,4.4318519,2.5294585,1.8660254,2.8164966,0,0,0.75950432,6,0,-0.84180129,-0.39748225,0.10361589,1.8535203,-0.5592621,-0.2653743,0.20226456,2.004447,-0.42905167,-0.19413748,0.28666338,2.1419306,2.1666436,2.6495454,2.6495454,1.932102,1.932102,-2.015064,0,4.4811554,3.4452622,0,14,14,1,0,7.1111112,3.9200001,2.3801653,4.3408594,2.2206683,1.2515011,1.0710677,2,0,1,0,0.92500001,-1.9931999,3.5752509,0,1,6,1,1,2,0,0,0,0.64119792,-0.64119792,0.28011996,0.70241761,47.425484,15.808495,28.758026,22.058474,0,0,0,0,0,0,17.742489,0,0,2.503756,0.98135656,0.15075755,0.018643463,0.018643463,0.84924245,0,131.79297,20.246246,2.503756,2.503756,114.05048,0,0.5,1,0,0,0,0,1,0,0,0,1,0,134.29672,0,0,0,134.29672,0,3,0,1,0,0,0.11111111,1.816384,0,0,0,47.661102,5.4488211,9.5073462,0,72.835983,17.643185,0,3.3355,9.5073462,31.059357,0,22.050568,0,72.835983,17.643185,0,36.93,0.7642045,4.1699252,2.4235911,5.9527159,134.29672,150.20718,17.742489,0,0,0,63.233978,53.320255,17.742489,119.123,99,6,38 N(CC#C)(C)C,2-Propyn-1-amine N N-dimethyl-,NIST2DMolFile,1.855,7223-38-3,15.901137,1,1,0,0,1,0,0,0,15,0,1,6,5,18.464394,1.2309595,0,0,5,0,0,9,0,1,0,0,0,2.6724689,-2.5226781,-0.049479757,0.044800419,2.4000549,-2.6171157,0.0051552062,0.123,2.3117998,-2.2370055,0.1057,0.18551017,2.6759007,11.818863,1,0.2,0,14,0,5,3,2,0.40000001,13,1,4.9915638,4.2316709,3.784457,4.4142137,2.7700555,1.8528835,0.64222854,1.2071068,0,0,0.64076459,4,0,-0.85011625,-0.23564209,-0.11519958,1.8901755,-0.95396161,-0.20162128,-0.037,1.8486309,-0.51030922,-0.066186696,-0.023020478,2.1371524,2.1014905,2.2804759,2.2804759,-0.29964083,0.66486722,-0.62662905,0,1.0986123,2.5815401,0.89231378,14,6.0816426,1.4072682,1.3285731,6,3.2,5.3333335,4.6244965,2.3116646,3.6049352,1.7817142,1,0,1,0,0.47299999,-0.40707999,2.7094059,0,1,0,1,0,2,0,0,0,0.33173874,-0.33173874,0.45472512,0.78102475,0,67.79892,0,20.299505,0,0,0,29.408449,15.808495,0,0,0,0,0,1,0.33917278,0,0,0.66082722,0,133.31537,45.216946,0,0,88.098427,0,0.5,1,0,0,0,0,1,0,0,0,1,0,133.31537,0,0,0,133.31537,0,2,0,0,0,0,1,0.181208,0,3.1243138,0,35.47015,31.488184,65.794373,0,0,0,0,2.7386999,0,3.1243138,0,17.030573,0,0,49.927761,65.794373,3.24,0.85240519,3.321928,1.9086127,4.7417293,133.31537,115.58379,0,0,0,0,133.31537,0,0,83.133995,32,3,20 O=[N+]([O-])c1ccc(OCCCC)cc1,1-butoxy-4-nitrobenzene,Chemidplus3DMolFile,4.4200001,7244-78-2,29.774309,1,0,0,1,1,0,6,0,27,0,1,14,11,42.302078,1.5667436,0,0,10,0,0,13,0,1,3,0,0,2.1112802,-2.5723376,-0.54489154,0.52974433,2.5277729,-2.5038879,-0.48017785,0.64233851,2.6380529,-2.3323593,-0.36627045,0.70962566,2.7666585,17.383692,5,0.35714287,6,27,1,14,4,5,0.35714287,20,0,10.388906,8.1026802,6.4307213,7.1044478,6.736382,4.6100283,3.5284741,4.3400998,0,0,0.81742811,10,0,-0.79274446,-0.39879411,-0.0097090472,2.2611167,-0.88755333,-0.28320232,0.12781775,2.3846536,-0.52831769,-0.19536936,0.18215024,2.4972973,3.8374448,4.062057,4.062057,2.7672672,2.7672672,-2.8452528,0,4.4468632,5.3338389,0,14,14,1,0,12.071428,6.4775085,4.3878117,9.2745466,4.8660479,3.2397203,3.2235992,4,0,1,0,3.194,-3.26969,5.3572187,1,1,6,1,1,5,0,0,0,0.84697425,-0.84697425,0.34022889,0.39006969,92.642426,44.103542,22.058474,0,0,6.6995511,0,0,0,0,0,0,33.931049,2.503756,0.78639889,0.18042499,0.18042499,0.21360113,0.81957501,0.033176146,158.80444,36.434803,36.434803,43.134354,165.504,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,201.9388,0,0,0,201.9388,0,5,1,1,0,0,0.2857143,2.7737,10.999887,7.0856161,0,71.861267,0,0,0,70.572739,37.736813,41.326191,5.3499398,7.0856161,10.999887,50.935009,5.2434282,2.7567475,108.30955,20.926258,33.326015,55.049999,0.59167278,4.8073549,3.0725927,7.2475629,201.9388,222.78902,2.503756,0,0,0,165.504,33.931049,2.503756,195.218,358,16,62 Cc1nc2c(nc1)cccc2,Quinoxaline 2-methyl-,NIST2DMolFile,3.02,7251-61-8,23.374344,1,1,0,0,2,0,10,0,19,0,2,11,9,26.181297,1.3779631,0,0,9,0,0,8,0,2,0,0,0,1.97184,-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,-2.3534844,0,5.2705774,4.4420333,0.0052915239,14,9.2741146,1.0354196,0.0031629957,7.6388888,3.1640625,1.6,4.9639468,1.9551373,0.94441581,0.88229066,2,0,1,0,1.71243,-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 Clc1sc(C=O)cc1,5-chlorothiophene-2-carbaldehyde,Chemidplus3DMolFile,3.6199999,7283-96-7,16.682379,1,1,0,0,1,0,5,0,11,0,1,8,6,21.68922,1.9717473,0,0,5,1,0,3,0,0,1,0,1,2.2840581,-1.9343085,-0.54058951,0.66946846,2.1016097,-1.8878878,-0.30263078,0.87927699,2.3132632,-1.6050392,-0.27244315,0.966308,2.4752371,6.9376211,1,0.125,5,11,1,8,1,1,0.125,5,0,5.9831276,5.4989376,2.7320509,3.2760208,3.8256986,3.2267525,1.1993587,1.7247449,0,0,1.0181935,5,0,-0.74187285,-0.39624181,0.10519423,1.7623525,-0.77165884,-0.15179183,0.39782694,1.9835981,-0.39223659,-0.11521085,0.44511336,2.1306145,2.0062683,1.0758208,1.0758208,2.6115668,2.6115668,-2.6712239,0,3.5333424,3.4728069,0,14,14,1,0,6.125,2.52,1.4876033,6.4732151,2.6865921,1.5980256,2.173861,1,0,1,0,2.1670001,-2.2432101,3.6448488,0,1,5,1,1,1,0,0,0,0.40495518,-0.40495518,0.54829663,0.70176089,6.4958081,0,0,19.760618,22.058474,0,0,35.80159,29.581947,0,0,0,13.566921,0,0.72006994,0.62036097,0.10660341,0.27993003,0.37963906,0.17332663,91.639961,78.950455,13.566921,35.625397,48.314899,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.26536,0,0,0,127.26536,0,3,1,1,0,0,0.25,2.214,0,0,20.14522,0,25.220617,0,1.6734328,35.286369,0,70.426331,3.4716499,23.862217,0,0,3.0318341,0,35.286369,0,90.571548,17.07,0.8112781,4,2.0400712,5.6417408,127.26536,141.00757,13.566921,0,0,0,91.639961,22.058474,13.566921,146.597,63,6,36 O=C(OCCCC)/C=C/C,Crotonicacid butyl ester (6CI 7CI 8CI),NIST2DMolFile,2.8399999,7299-91-4,25.019102,1,0,0,1,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,2.995373,-2.5680611,-0.33905381,0.23097879,2.5312266,-2.4945807,-0.2195632,0.28341874,2.6383295,-2.3317876,-0.1045537,0.31412497,2.7670474,18.178898,4,0.44444445,0,23,2,9,4,5,0.55555558,21,0,7.8199911,6.5925174,5.776021,6.112884,4.8080606,3.603389,2.9064655,3.3224618,0,0,0.73631227,8,0,-0.7853598,-0.3674041,-0.047387246,2.1326518,-0.84423065,-0.25474969,0.0056050322,2.2042,-0.52837104,-0.1516908,0.023731899,2.3536818,2.4367204,3.6870368,3.6870368,2.2237606,2.2237606,-1.8363467,0,1.8564925,4.0747209,0,14,14,1,0,10,7.1111112,7,8.3017921,5.7677083,5.5699558,4.7882318,2,0,1,0,2.2260001,-1.86954,4.2055373,0,1,1,1,0,4,0,0,0,0.57755351,-0.57755351,0.51177937,0.51605779,90.433891,15.808495,0,22.058474,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.82400692,0.18228281,0.091890976,0.17599311,0.81771719,0.084102139,144.10934,31.879171,16.070677,30.779177,143.00935,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.69999999,1.9058,0,7.7454643,34.862103,20.926258,0,0,0,35.286369,37.736813,66.652031,4.0681,34.862103,0,0,0,0,73.023178,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.7736359,6.2592897,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,142.198,150,8,36 NCCCCCCCCCCC,1-Undecanamine,DSSTox2DMolFile,5.3280001,7307-55-3,37.129826,0,0,1,2,1,0,0,0,37,1,2,12,11,38.599621,1.043233,0,0,11,0,0,25,0,1,0,0,0,2.7272427,-2.7264004,0.022977512,0.11821323,2.6549537,-2.6763952,0.123,0.2142,2.8225815,-2.4720466,0.096270002,0.1057,2.9103463,26.670176,9,0.81818181,0,36,0,11,11,9,0.81818181,36,0,9.0710678,8.6484184,8.0710678,8.0710678,5.9142137,5.615355,5.2071066,5.2071066,0,0,0.65927345,11,0,-0.84146869,-0.1370225,-0.041786768,2.5191412,-1.3632662,-0.037,0.054200001,2.6579099,-0.53403062,-0.063730001,-0.054299999,2.7350352,2.0637195,1.6695702,0.97103631,1.3226045,4.491756,-3.8691273,0,0,5.5000033,0.99933034,14,3.8261397,1.0055792,4.3572206,12,11,11.111111,12,11,11.111111,11,1,2,1,0,3.865,-3.9326401,5.6133847,0,1,0,1,0,9,0,0,0,0.13138734,-0.13138734,0.83194047,1,171.68491,0,20.299505,0,0,0,0,92.642426,0,17.742489,0,0,0,0,1,0.084598064,0,0,0.91540194,0,209.7269,17.742489,0,0,191.98441,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,209.7269,0,0,0,209.7269,0,6,0,0,0,0,1,3.4758999,32.897186,0,0,18.439579,0,0,0,0,169.81564,33.326015,5.62814,0,0,0,0,32.897186,169.81564,18.439579,33.326015,26.02,0.61674827,4.4594316,3.236392,6.7631655,209.7269,221.65005,0,0,0,0,191.98441,0,17.742489,171.328,286,9,42 Clc1ccc(C(=O)OCC)cc1,ethyl 4-chlorobenzoate,NIST2DMolFile,3.75,7335-27-5,25.625137,1,1,0,0,1,0,6,0,21,0,1,12,9,33.180016,1.5800008,0,0,9,1,0,9,0,0,2,0,0,2.2673137,-2.3709791,-0.58063138,0.59710974,2.3635318,-2.3865223,-0.33755571,0.80909652,2.3757689,-2.1443624,-0.32567263,0.85504752,2.5982931,13.132863,2,0.16666667,6,21,1,12,2,3,0.25,14,0,8.9746914,7.466898,5.5165076,6.2675848,5.736382,4.0423441,2.7784741,3.6734333,0,0,0.86309481,8,0,-0.76139313,-0.38280371,0.039121211,2.0853591,-0.8315587,-0.21360402,0.19818866,2.1877015,-0.51356626,-0.15437487,0.24383356,2.3663473,2.7216589,3.6681318,3.6681318,2.7850821,2.7850821,-2.8495443,0,4.4527707,4.7728443,0,14,14,1,0,10.083333,4.8888888,3.1141868,8.5049677,4.0538421,2.5477512,2.8731496,2,0,1,0,2.78,-2.82811,4.9137545,0,1,6,1,1,2,0,0,0,0.63945007,-0.63945007,0.46248952,0.46609396,92.642426,6.7282863,0,22.058474,0,14.708499,0,0,29.581947,0,0,0,16.070677,0,0.8306886,0.25112793,0.088402271,0.16931142,0.7488721,0.080909148,151.01114,45.652622,16.070677,30.779177,136.1377,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,181.79031,0,0,0,181.79031,0,4,0,1,0,0,0.83333331,2.5167,0,7.7454643,10.999887,20.926258,27.047791,0,3.5006065,70.572739,0,72.474655,4.74085,34.862103,0,0,6.6861815,0,70.572739,28.671722,72.474655,26.299999,0.65002245,4.5849624,2.6897535,6.831584,181.79031,203.39597,13.566921,0,0,0,151.01114,17.212255,13.566921,184.62199,211,14,54 BrC/C=C/CC,trans-1-bromo-2-pentene,Name2DMolFile,3.77,7348-71-2,17.851137,1,1,0,0,0,0,0,0,15,0,0,6,6,18.464394,1.2309595,0,1,5,0,0,9,0,0,0,0,0,2.4009097,-2.4187398,-0.22668494,0.23802565,2.3564253,-2.2623684,-0.076398917,0.62137705,2.5214875,-2.1575081,-0.077276804,0.65855914,2.6341584,11.128863,2,0.40000001,0,14,1,5,2,2,0.40000001,13,0,4.8284273,5.5328751,3.5689142,3.8284271,2.9142137,3.2456667,1.8569367,2.2071068,0,0,1.0557353,5,0,-0.78216463,-0.25604376,-0.055137411,1.8802963,-0.75003576,-0.1026777,0.19317555,2.0445518,-0.51251966,-0.098593771,0.2248788,2.1613004,0.34391281,1.1554828,1.1554828,2.8435974,2.8435974,-2.0070641,0,0.69314706,2.9649901,0,14,14,1,0,6,5,5.3333335,7.9442701,7.0459027,7.9871421,9.329092,0,0,1,0,2.2950001,-2.0259199,3.2547841,1,1,1,1,0,2,0,0,0,0.12390911,-0.12390911,0.75196075,0.61039889,45.216946,15.852162,0,0,0,0,0,31.616989,43.624847,0,0,0,0,0,1,0.55198675,0,0,0.44801325,0,136.31094,75.241837,0,0,61.069107,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,136.31094,0,0,0,136.31094,0,3,1,0,0,0,0,2.3475001,0,0,0,18.737934,0,0,0,35.286369,18.868406,79.280106,3.3225,0,0,0,0,0,54.154774,18.737934,79.280106,0,0.85240519,3.321928,2.1492555,4.7043028,136.31094,132.57014,0,0,0,0,136.31094,0,0,149.03099,35,3,18 O=C(OC)/C=C/CCCCC,methyl (E)-oct-2-enoate,Chemidplus3DMolFile,3.77,7367-81-9,28.112688,1,0,0,1,1,0,0,0,27,0,1,11,8,33.852638,1.2538013,0,0,9,0,0,16,0,0,2,0,0,2.9152682,-2.6302912,-0.34941354,0.22822662,2.564127,-2.4586766,-0.22137532,0.2890451,2.735724,-2.378159,-0.10683852,0.31282479,2.8190367,20.365313,5,0.5,0,26,2,10,5,6,0.60000002,24,0,8.5270977,7.2996244,6.4831276,6.8199911,5.3080606,4.0538602,3.2373636,3.615355,0,0,0.72783881,9,0,-0.79883397,-0.37682921,-0.050680168,2.2475798,-0.84404922,-0.25399494,0.0071949176,2.3779397,-0.53076512,-0.15480644,0.021510765,2.4764545,2.4177639,3.7747762,3.7747762,3.2406106,3.2406106,-2.7280815,0,1.8564454,4.5290999,0,14,14,1,0,11,8.1000004,7.9012346,9.3034601,6.724452,6.451086,5.6873336,2,0,1,0,2.6300001,-2.88622,4.6733403,0,1,1,1,0,5,0,0,0,0.57516587,-0.57516587,0.5140363,0.51344538,92.642426,15.808495,0,35.658428,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.83859646,0.16717184,0.084273353,0.16140355,0.83282816,0.077130198,159.91785,31.879171,16.070677,30.779177,158.81786,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.69702,0,0,0,190.69702,0,5,0,0,0,0,0.72727275,2.2959001,0,7.7454643,34.862103,0,0,35.383869,0,35.286369,75.473625,33.326015,4.5297999,34.862103,0,0,0,0,110.75999,7.7454643,68.709885,26.299999,0.64681429,4.321928,2.9723837,6.5256462,190.69702,192.48355,13.566921,0,0,0,159.91785,17.212255,13.566921,156.22499,206,9,40 OC(C#C)CCCC,1-Heptyn-3-ol,DSSTox2DMolFile,2.7349999,7383-19-9,21.123516,1,0,0,1,1,0,0,0,20,1,2,8,7,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.8817496,-2.6126337,-0.42241138,0.4886145,2.5759981,-2.5281935,-0.41462433,0.40994197,2.6977851,-2.3737609,-0.30602455,0.62971431,2.8134029,13.118484,3,0.42857143,0,19,0,7,5,4,0.5714286,18,1,6.4057775,5.2232347,4.776021,5.4057775,3.8080604,2.9509041,2.6927054,3.23071,1,1,0.69128907,6,0,-0.79178774,-0.30320001,0.050952014,2.151176,-0.87918854,-0.25102511,-0.017010441,2.2440724,-0.53004634,-0.17375046,0.15541998,2.3678949,1.2736256,3.6180298,2.2208409,1.6564001,1.6564001,-1.1355518,0,1.0986122,3.3384774,0,14,14,1,0,8,5.1428571,5,6.6394696,4.1386371,3.9157226,3.4347944,1,1,1,0,1.862,-1.86607,3.4950397,0,1,0,1,0,4,0,0,0,0.26606596,-0.26606596,0.81084508,0.78476071,76.833931,0,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.8471266,0.40800506,0.094164819,0.15287343,0.59199494,0.058708604,122.05088,58.783867,13.566921,22.02544,85.29245,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,0,0,0,0,0,1.1707079,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,56.605217,33.326015,3.43648,0,25.385227,0,23.499224,0,56.605217,31.488184,33.326015,20.23,0.75787848,3.8073549,2.3942251,5.6049271,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,112.172,76,6,28 O=C(CC(=O)CC)CC,3 5-Heptanedione,NIST2DMolFile,2.618,7424-54-6,21.925516,1,0,0,1,2,0,0,0,21,0,2,9,5,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.270499,-2.4608736,-0.17332229,0.15052585,2.5260332,-2.4622869,-0.085004769,0.19988768,2.5494957,-2.2290716,-0.036431786,0.26375881,2.7680545,15.034484,4,0.5,0,20,2,8,6,4,0.5,18,0,7.276021,5.9378171,5.1213202,5.276021,4.2019072,3.2366755,2.8284271,3.0472066,0,0,0.76441699,6,0,-0.74912399,-0.25142774,-0.079646572,2.1497538,-0.82441998,-0.14760214,-0.02654439,2.1741657,-0.51217121,-0.11206518,0.028652823,2.3733621,3.2042212,4.244359,4.244359,0.987809,0.987809,-1.1877317,0,1.3796787,3.5563133,0,14,14,1,0,9,4.8395061,4.5,7.1872501,3.7420247,3.3716249,2.9883184,2,0,1,0,0.69,-0.55342001,3.6906543,0,1,0,1,0,4,0,0,0,0.59120631,-0.59120631,0.26731706,0.5,58.816898,31.616989,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.81946069,0.18053931,0.18053931,0.18053931,0.81946069,0,123.15942,27.133842,27.133842,27.133842,123.15942,0,0.5,1,0,0,0,0,1,0,0,0,1,0,150.29326,0,0,0,150.29326,0,3,1,0,0,0,1,1.3347,0,11.375222,47.724434,0,0,0,0,0,56.605217,66.652031,3.5213001,47.724434,0,0,0,0,56.605217,11.375222,66.652031,34.139999,0.71696228,4,2.3910611,5.9839816,150.29326,151.84775,27.133842,0,0,0,106.24239,16.917038,27.133842,128.17099,100,8,34 O=C(OCC)C(CC)C,Butyric acid 2-methyl- ethyl ester (8CI),NIST2DMolFile,2.1110001,7452-79-1,23.259102,1,1,0,0,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,3.3546181,-2.5747831,-0.14562376,0.046535149,2.584491,-2.53913,-0.018428531,0.123,2.6493301,-2.3467007,0.066844046,0.1057,2.8129475,18.178898,3,0.375,0,22,1,8,3,4,0.5,21,0,7.276021,6.3080606,5.4915638,5.5689139,4.2187438,3.3854108,2.6884873,2.7331455,1,1,0.74680591,6,0,-0.77370167,-0.30035582,-0.11346485,2.2170534,-0.85604262,-0.19134697,-0.037,2.2614422,-0.52788299,-0.10547487,-0.054299999,2.4242208,2.4163909,3.8219721,3.8219721,1.4695418,1.4695418,-1.3241094,0,0.95508277,3.6691329,0,14,14,1,0,9,4.8395061,3.5555556,8.0597343,4.2673211,3.0885556,3.821497,2,0,1,0,1.813,-1.25204,3.7500327,0,1,0,1,0,3,0,0,0,0.56562322,-0.56562322,0.479734,0.53280526,104.03384,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.33333334,1.5956,0,7.7454643,34.862103,20.926258,4.4107962,0,0,0,18.868406,99.978043,3.6087999,34.862103,0,4.4107962,0,0,18.868406,28.671722,99.978043,26.299999,0.71696228,4,2.3553886,5.9909067,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,130.187,98,9,34 ClC(C(=O)N)CC,2-Chlorobutyramide,NIST2DMolFile,1.783,7462-73-9,16.456345,1,1,0,0,1,0,0,0,15,1,2,7,4,26.603359,1.7735573,0,0,4,1,0,8,0,1,1,0,0,3.1946843,-2.4799964,-0.21333976,0.26016727,2.5129194,-2.6045744,-0.10008281,0.3766081,2.5515211,-2.2448072,-0.04788493,0.45409894,2.7545149,9.4636564,2,0.33333334,0,14,1,6,3,2,0.33333334,13,0,5.8618073,4.9039493,2.784457,2.8618073,3.1807392,2.5514832,1.4040302,1.4486884,1,1,0.96233791,4,0,-0.82017559,-0.28036115,0.021222843,1.9667535,-1.3704664,-0.1452872,0.098008201,1.9971994,-0.51739675,-0.11945616,0.18224704,2.203141,2.2737889,6.1959071,1.4648391,0.45436075,0.45436075,-0.72957313,0,1.0135465,2.8702855,0,14,14,1,0,7,3.0612245,2.6666667,6.9530463,3.0367997,2.6416461,3.0164299,2,2,1,0,0.69099998,-1.16336,2.9789493,1,1,0,1,0,2,0,0,0,0.4779326,-0.4779326,0.60335362,0.55925745,45.216946,0,0,4.5197463,0,12.949531,0,0,0,47.324436,0,0,13.566921,0,0.78542668,0.49273792,0.10978465,0.21457332,0.50726211,0.10478868,97.061127,60.891357,13.566921,26.516451,62.686222,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,123.57758,0,0,0,123.57758,0,2,1,0,0,0,0.14285715,0.48910001,32.897186,5.2587838,28.588043,0,0,0,0,0,18.868406,72.474655,2.9126401,23.862217,0,0,4.7258277,32.897186,18.868406,5.2587838,72.474655,43.09,0.80309099,3.5849626,1.8841729,5.2511854,123.57758,117.94506,13.566921,0,0,17.742489,79.318634,12.949531,31.30941,121.56699,46,6,26 Brc1c(C)cc(O)cc1C,4-bromo-3 5-dimethylphenol,Chemidplus3DMolFile,4.27,7463-51-6,23.933138,1,1,0,0,1,0,6,0,19,1,2,10,9,28.181297,1.4832262,0,1,8,0,0,9,0,0,1,0,0,2.5427721,-2.3224933,-0.018727677,0.11284869,2.2899964,-2.1582422,0.11156953,0.41208032,2.4795499,-2.0312827,0.1057,0.52025789,2.603502,11.128863,0,0,6,19,0,10,1,0,0,13,0,7.7236147,7.5658751,5.1547008,5.7236147,4.6090608,3.8602879,2.6547005,3.4543605,0,0,1.0253808,5,0,-0.76431155,-0.23829576,-0.1129375,2.1173825,-0.76176256,-0.1161482,0.1184069,2.3216772,-0.4846575,-0.054299999,0.25958276,2.4298253,1.1925377,3.4526787,1.6558237,2.639627,2.6395874,-2.5288904,0,3.361186,4.3569918,-0.0027978926,9.5519524,14,1.0194288,0.0016703426,8.1000004,2.9387755,1.75,8.098465,2.9381514,1.7495956,2.3794515,1,1,1,0,3.062,-2.4342599,4.534667,0,1,6,1,1,0,0,0,0,0.26738834,-0.26738834,0.48727694,0.71048295,92.686096,0,8.458519,0,0,0,0,48.041927,0,0,13.566921,0,0,0,1,0.37854093,0,0,0.62145907,0,162.75346,61.608849,0,0,101.14462,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,162.75346,0,0,0,162.75346,0,3,0,1,0,0,0,2.7715399,25.385227,0,0,0,6.37115,3.0551045,0,35.286369,0,117.84955,4.52808,0,25.385227,3.0551045,11.614578,0,35.286369,0,112.60612,20.23,0.72192812,4.321928,2.0634208,6.3502398,162.75346,187.23872,0,0,0,0,149.18654,0,13.566921,201.063,110,13,48 Brc1cc(Cl)c(O)c(C)c1,o-Cresol 4-bromo-6-chloro-,NIST2DMolFile,4.2800002,7530-27-0,22.352758,0,0,1,1,1,0,6,0,16,1,2,10,9,28.838741,1.8024213,0,1,7,1,0,6,0,0,1,0,0,2.5427721,-2.2657955,-0.55871499,0.56494898,2.2494531,-2.0989847,-0.20986396,0.97307515,2.4604952,-1.9826243,-0.17211476,1.0032389,2.5581722,8.2692423,0,0,6,16,0,10,1,0,0,10,0,7.7236147,7.6997685,4.1547008,4.7236147,4.6090608,3.9272346,2.1547005,2.8770101,0,0,1.1482531,5,0,-0.75621194,-0.36240205,0.024684155,2.0113599,-0.76186126,-0.1175763,0.42484507,2.2484553,-0.47855425,-0.058780152,0.44630405,2.3356392,1.4452231,3.0231979,1.193354,3.1047447,3.1149278,-2.9902613,0,3.5680792,4.3350115,-0.120775,7.862123,14,1.4455159,0.076735012,8.1000004,2.9387755,1.75,9.3473034,3.4488668,2.0820074,3.2237604,1,1,1,0,3.3559999,-3.00808,4.5674901,0,1,6,1,1,0,0,0,0,0.31846437,-0.31846437,0.43139112,0.59472102,65.486183,4.5197463,8.458519,0,0,0,0,43.624847,29.581947,0,13.566921,0,0,0,1,0.52514333,0,0,0.4748567,0,165.23817,86.77372,0,0,78.464455,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,165.23817,0,0,0,165.23817,0,3,0,1,0,0,0,3.1165199,25.385227,0,0,0,3.185575,3.0551045,3.5006065,35.286369,0,123.67218,4.5553799,0,25.385227,3.0551045,11.929609,0,35.286369,0,118.42875,20.23,0.72192812,4.321928,2.0634208,6.3502398,165.23817,187.61803,0,0,0,0,151.67125,0,13.566921,221.481,110,13,48 OC[C@@H](N)CC(C)C,1-Pentanol 2-amino-4-methyl- (S)-,NIST2DMolFile,2.381,7533-40-6,22.463896,1,1,0,0,2,0,0,0,23,2,4,8,6,29.928791,1.3012518,0,0,6,0,0,15,0,1,1,0,0,3.0988281,-2.6969106,-0.3331672,0.43061101,2.6429684,-2.7947876,-0.2774806,0.44511768,2.6976566,-2.4461889,-0.24538767,0.49112239,2.8907883,15.738105,3,0.42857143,0,22,0,7,5,3,0.42857143,22,0,6.5689139,5.5934782,4.5689139,4.5689139,3.6639025,3.0290065,2.3794453,2.3794453,1,0,0.75001532,5,0,-0.83123451,-0.26977855,0.02883341,2.3123214,-1.363506,-0.20476305,0.035982497,2.3449008,-0.53219694,-0.15969755,0.085658588,2.5258229,3.3580747,3.3717473,1.2812072,-1.3443681,1.0042623,-0.68333536,0,0,3.4081724,0.99552953,14,4.6522975,1.0290611,3.2254093,8,3.9375,5,8,3.9375,5,3.9375,2,3,1,0,0.55599999,-0.63878,3.4394832,0,1,0,1,0,3,0,0,0,0.34894913,-0.34894913,0.57582158,0.62704438,76.833931,0,6.6995511,0,22.058474,0,0,0,0,17.742489,0,13.566921,0,0,0.73977327,0.22870049,0.099099964,0.26022673,0.77129948,0.16112676,101.27597,31.30941,13.566921,35.625397,105.59196,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,136.90137,0,0,0,136.90137,0,3,0,0,0,0,0.25,0.35210001,58.282413,0,3.9819686,20.926258,4.4107962,0,0,0,18.868406,66.652031,3.4516201,0,25.385227,4.4107962,3.9819686,32.897186,18.868406,20.926258,66.652031,46.25,0.75787848,3.8073549,2.2083943,5.6321611,136.90137,136.09322,0,0,0,0,105.59196,0,31.30941,117.192,71,6,30 Brc1cc([N+](=O)[O-])c(O)cc1,4-bromo-2-nitrophenol,Chemidplus3DMolFile,4.8699999,7693-52-9,19.783173,1,1,0,0,1,0,6,0,15,1,2,11,8,30.338696,2.0225797,0,1,6,0,0,4,0,1,3,0,0,2.5185201,-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 O=Cc1c2c(c(O)cc1)cccc2,1-Naphthaldehyde 4-hydroxy- (6CI 7CI 8CI),NIST2DMolFile,4.0500002,7770-45-8,26.298344,1,1,0,0,2,0,10,0,21,1,3,13,10,28.184917,1.342139,0,0,11,0,0,8,0,0,2,0,0,2.0811162,-2.219619,-0.62136227,0.67577291,2.2052455,-2.0544317,-0.52569407,0.7490949,2.4135134,-1.8748608,-0.47327375,0.84196758,2.5557394,9.7036562,1,0.071428575,11,22,1,14,0,1,0.071428575,10,0,9.2591486,6.896914,6.0414519,7.2591486,6.3256984,3.9860182,3.5267091,5.0412416,0,0,0.78163487,6,0,-0.76203072,-0.42443287,0.10247527,2.2289538,-0.77290559,-0.26919109,0.15610616,2.4174209,-0.42733884,-0.20668927,0.225908,2.5584397,2.4225311,5.141602,3.0511014,2.8279183,2.4581602,-2.6919732,0,6.4201317,5.0316572,-0.82861251,6.3156276,14,1.5851395,1.0527934,9.5510206,4.0221605,1.7751479,6.2909389,2.5455513,1.0855385,1.2318391,2,1,1,0,2.743,-2.90692,5.0740247,0,1,11,1,2,1,0,0,0,0.47309992,-0.47309992,0.49493361,0.59848815,101.47659,0,8.458519,0,22.058474,0,0,0,0,0,13.566921,0,13.566921,0,0.77612031,0.17051645,0.085258223,0.22387968,0.82948357,0.13862145,123.50203,27.133842,13.566921,35.625397,131.99358,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,159.12743,0,0,0,159.12743,0,3,1,2,0,0,0,2.3578999,25.385227,0,20.14522,0,27.047791,0,0,111.00504,0,5.2434282,5.1000299,23.862217,25.385227,0,8.4290028,5.1459289,105.85911,0,20.14522,37.299999,0.64772749,4.8073549,2.374434,7.1243439,159.12743,209.96889,13.566921,0,0,0,109.9351,22.058474,27.133842,172.183,224,20,66 O=C(OCCC)/C=C/c1ccccc1,2-Propenoic acid 3-phenyl- propyl ester,NIH3DMolFile,4.23,7778-83-8,32.059101,1,0,0,1,1,0,6,0,28,0,1,14,11,36.283421,1.2958364,0,0,12,0,0,14,0,0,2,0,0,2.0175524,-2.4915566,-0.61032754,0.61829001,2.4671545,-2.4555838,-0.5360164,0.67622417,2.5374322,-2.2615039,-0.43843862,0.78333575,2.6974146,18.178898,4,0.2857143,6,28,2,14,3,5,0.35714287,20,0,10.225768,8.2721624,7.4556656,8.5186615,6.8256984,4.7253976,4.0284739,5.3400998,0,0,0.73365611,10,0,-0.77298796,-0.38895953,0.07861679,2.1738877,-0.84416199,-0.26386139,0.1380183,2.2813768,-0.52344769,-0.20329775,0.19305076,2.4543989,2.4521651,4.5034275,4.5034275,2.9516811,2.9516811,-3.0354483,0,5.1451206,5.6545072,0,14,14,1,0,12.071428,7.3125,5.480969,8.7816219,5.1757464,3.7983387,3.246532,2,0,1,0,3.4460001,-2.80141,5.7798524,0,1,7,1,1,4,0,0,0,0.55720276,-0.55720276,0.53105998,0.53489202,142.27646,15.808495,0,22.058474,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.85407358,0.076192297,0.076192297,0.1459264,0.92380768,0.069734111,180.14342,16.070677,16.070677,30.779177,194.85191,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,210.92259,0,0,0,210.92259,0,5,0,1,0,0,0.71428573,2.6530001,0,7.7454643,34.862103,20.926258,3.185575,0,0,105.85911,36.511589,33.326015,5.6725998,34.862103,0,0,3.185575,0,124.72751,46.314907,33.326015,26.299999,0.59167278,4.8073549,3.0873685,7.2574291,210.92259,240.07159,13.566921,0,0,0,180.14342,17.212255,13.566921,190.24199,367,14,60 O=Cc1ccc(OCC)cc1,Benzaldehyde 4-ethoxy-,DSSTox2DMolFile,3.073,10031-82-0,24.111931,1,1,0,0,2,0,6,0,21,0,2,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.169585,-2.3902783,-0.55510229,0.52547222,2.3500981,-2.3974597,-0.48633793,0.6415146,2.406939,-2.1481023,-0.36793312,0.70900828,2.5949147,13.80607,3,0.27272728,6,21,1,11,2,3,0.27272728,14,0,8.1044483,6.4103546,5.5938582,6.3973413,5.3637033,3.5456507,2.8171492,3.7483482,0,0,0.75937784,8,0,-0.7919786,-0.3905555,-0.012306927,2.0961018,-0.8873831,-0.29558566,0.12564787,2.2273591,-0.51349407,-0.19699927,0.13538837,2.3775804,2.5647123,4.0391207,4.0391207,1.9765341,1.9765341,-2.0560558,0,4.1709857,4.3303833,0,14,14,1,0,9.090909,4.7928996,2.8444445,6.5231295,3.3107662,1.8984298,1.9633234,2,0,1,0,2.1300001,-1.76858,4.4320149,0,1,6,1,1,3,0,0,0,0.61352783,-0.61352783,0.38165024,0.53849739,94.850967,8.458519,22.058474,0,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.76679009,0.098293334,0.098293334,0.23320994,0.90170664,0.1349166,125.36796,16.070677,16.070677,38.12915,147.42644,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,1,1,0,0,0.81818181,1.8978,10.999887,0,20.14522,20.926258,27.047791,0,0,70.572739,0,38.569443,4.29985,23.862217,10.999887,0,8.4290028,0,70.572739,20.926258,53.471233,26.299999,0.68403846,4.4594316,2.6623862,6.5568075,163.49712,184.48918,16.070677,0,0,0,125.36796,22.058474,16.070677,150.177,170,12,48 O=C(OCC(CC)CC)C,Acetic acid 2-ethylbutyl ester,NIST3DMolFile,2.8800001,10031-87-5,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,3.2673807,-2.6830845,-0.14495726,0.048911266,2.6429946,-2.6194685,-0.018563813,0.123,2.7324564,-2.4422362,0.066786192,0.1057,2.8833933,20.365313,4,0.44444445,0,25,1,9,4,5,0.55555558,24,0,7.9831276,7.0151672,6.1986704,6.276021,4.7019072,3.8358819,3.1389585,3.2163086,0,0,0.73631227,6,0,-0.79154724,-0.27218774,-0.11108874,2.344094,-0.84906572,-0.18148498,-0.037,2.4190562,-0.5333609,-0.10480392,-0.054299999,2.5539906,2.3955402,3.7397053,3.7397053,2.0273087,2.0273087,-1.6565659,0,0.95507354,4.1235175,0,14,14,1,0,10,5.7600002,5.5308642,9.0641108,5.1582298,4.9042344,4.675477,2,0,1,0,2.382,-1.76726,4.2138567,0,1,0,1,0,4,0,0,0,0.56557775,-0.56557775,0.48161474,0.53281778,92.642426,0,29.408449,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,3,0,0,0,0,0.69999999,1.9857,0,7.7454643,34.862103,20.926258,4.4107962,0,0,0,37.736813,99.978043,4.0704999,34.862103,0,4.4107962,0,0,37.736813,28.671722,99.978043,26.299999,0.68007702,4.1699252,2.5265377,6.2933726,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,138,9,38 O=C(OCC)C#CCCCCCC,ethyl non-2-ynoate,Chemidplus3DMolFile,4.3800001,10031-92-2,32.966274,1,0,0,1,1,0,0,0,31,0,1,13,10,38.46769,1.2408931,0,0,11,0,0,18,0,0,2,0,0,2.9911239,-2.6494839,-0.21821612,0.056333084,2.5888479,-2.4815361,-0.087300971,0.123,2.7562141,-2.4012511,0.05156149,0.1057,2.8386371,22.551725,7,0.58333331,0,30,1,12,6,8,0.66666669,28,1,9.9413109,8.5591373,7.7426405,8.2342043,6.3080606,4.9646902,4.267767,4.8224621,0,0,0.7149955,11,0,-0.79930097,-0.37564886,-0.10366692,2.2786138,-0.85184222,-0.26713914,-0.037,2.4032323,-0.53157157,-0.11468884,-0.054299999,2.5019665,2.242099,3.8002591,3.8002591,4.0216298,4.0216298,-3.6255457,0,2.2306018,5.3182793,0,14,14,1,0,13,10.083333,9.9173555,10.794556,8.2313414,7.9794874,6.834898,2,0,1,0,3.5150001,-4.1510701,5.5141945,0,1,1,1,0,7,0,0,0,0.62252879,-0.62252879,0.54602486,0.4686195,137.85938,15.808495,0,22.058474,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.86155087,0.14339705,0.072288185,0.1384491,0.85660297,0.066160917,191.53484,31.879171,16.070677,30.779177,190.43484,14.708499,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,222.31401,0,0,0,222.31401,0,6,0,0,0,0,0.23076923,2.523308,0,7.7454643,34.862103,54.987408,0,0,0,0,94.342026,66.652031,5.3168001,34.862103,0,0,34.061146,0,94.342026,28.671722,66.652031,26.299999,0.5894835,4.5849624,3.2330556,7.0144854,222.31401,229.5385,13.566921,0,0,0,191.53484,17.212255,13.566921,182.263,340,11,48 OC(CCCCCCCCCC)C,dodecan-2-ol,NIST3DMolFile,4.6599998,10203-28-8,39.258617,0,0,1,2,1,0,0,0,39,1,2,13,12,40.899704,1.0487103,0,0,12,0,0,26,0,0,1,0,0,2.8354061,-2.728756,-0.14871421,0.22074647,2.6644671,-2.5993946,-0.1003492,0.24262203,2.8254967,-2.477582,-0.064703457,0.29531866,2.9157104,28.423382,9,0.75,0,38,0,12,11,9,0.75,38,0,9.9413109,9.388525,8.9413109,8.9413109,6.2700558,5.9509044,5.6927052,5.6927052,1,1,0.67450678,11,0,-0.80609536,-0.20395814,-0.053456552,2.5529761,-0.87463456,-0.1174574,-0.027419928,2.6892915,-0.53443259,-0.10733348,0.017028661,2.7652316,1.3467873,2.7146587,1.6495025,4.741312,4.741312,-3.9827468,0,0,5.8025551,0,14,14,1,0,13,10.083333,12,13,10.083333,12,10.083333,1,1,1,0,4.5489998,-4.3659501,5.9215121,0,1,0,1,0,9,0,0,0,0.22314917,-0.22314917,0.68159413,1,201.09335,0,0,8.458519,0,0,0,92.642426,0,0,0,13.566921,0,0,0.9391942,0.06080582,0.06080582,0.06080582,0.9391942,0,209.55186,13.566921,13.566921,13.566921,209.55186,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,6,0,0,0,0,1,3.898,25.385227,0,6.4686494,0,0,0,0,0,169.81564,66.652031,5.89078,0,25.385227,0,6.4686494,0,169.81564,0,66.652031,20.23,0.5894835,4.5849624,3.2942035,7.0021086,223.11879,237.40459,0,0,0,0,209.55186,0,13.566921,186.33899,354,10,48 OC(CCCCCCCC)CCC,dodecan-4-ol,Chemidplus3DMolFile,4.6500001,10203-32-4,39.258617,0,0,1,2,1,0,0,0,39,1,2,13,12,40.899704,1.0487103,0,0,12,0,0,26,0,0,1,0,0,2.9749773,-2.7275486,-0.14276242,0.21475802,2.6730967,-2.6284266,-0.089428455,0.24131648,2.8137116,-2.4799573,-0.059458297,0.28944507,2.9194412,28.423382,9,0.75,0,38,0,12,11,9,0.75,38,0,9.9413109,9.388525,8.9413109,8.9413109,6.3080606,5.9889092,5.73071,5.73071,1,1,0.67450678,11,0,-0.80565339,-0.20055743,-0.056945842,2.5631351,-0.87478882,-0.11799718,-0.027427776,2.68571,-0.5345245,-0.10502994,0.014279488,2.773798,1.3474983,2.7343454,1.6610881,4.4827633,4.4827633,-3.5039034,0,0,5.8025551,0,14,14,1,0,13,10.083333,9.9173555,13,10.083333,9.9173555,10.083333,1,1,1,0,4.7210002,-4.0524998,5.9284906,0,1,0,1,0,9,0,0,0,0.22315028,-0.22315028,0.68122029,1,201.09335,0,0,8.458519,0,0,0,61.02544,0,0,0,13.566921,0,0,0.9391942,0.06080582,0.06080582,0.06080582,0.9391942,0,209.55186,13.566921,13.566921,13.566921,209.55186,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,6,0,0,0,0,0,3.898,25.385227,0,6.4686494,0,0,0,0,0,169.81564,66.652031,5.89078,0,25.385227,0,6.4686494,0,169.81564,0,66.652031,20.23,0.5894835,4.5849624,3.2330556,7.0144854,223.11879,237.40459,0,0,0,0,209.55186,0,13.566921,186.33899,340,11,48 OCCC#CC,3-Pentyn-1-ol,NIST3DMolFile,1.825,10229-10-4,14.936344,1,1,0,0,1,0,0,0,14,1,2,6,5,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.4095442,-2.3562946,-0.28473473,0.2466978,2.3542273,-2.3912499,-0.19215038,0.33381662,2.3502808,-2.1313567,-0.031319465,0.48749647,2.5734415,8.745656,2,0.40000001,0,13,0,5,3,2,0.40000001,12,1,4.8284273,3.8614271,3.4142137,3.8284271,2.9142137,1.9197812,1.6035534,2.2071068,0,0,0.70608479,5,0,-0.79442495,-0.31203592,-0.040146183,1.7773879,-0.87364274,-0.24674292,-0.01254161,1.8137661,-0.51385045,-0.090635449,0.14215054,2.0115421,1.2923542,3.7584627,2.5328283,0.80872822,0.80872822,-0.53334278,0,1.0986123,2.4297061,0,14,14,1,0,6,5,5.3333335,4.6244965,3.6119759,3.6049352,2.7839284,1,1,1,0,0.55599999,-0.51897001,2.6186664,0,1,1,1,0,2,0,0,0,0.39746454,-0.39746454,0.49310923,0.55173677,0,29.408449,15.808495,22.058474,0,0,0,0,31.616989,0,0,13.566921,0,0,0.87936151,0.40178001,0.12063847,0.12063847,0.59821999,0,98.89241,45.18391,13.566921,13.566921,67.275421,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,0,0,0,0,0,0.39210799,25.385227,0,0,54.987408,0,0,0,0,18.868406,33.326015,2.51528,0,25.385227,0,34.061146,0,18.868406,20.926258,33.326015,20.23,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,84.117996,35,3,18 O=C(OC(CC)C)/C=C/C,Crotonic acid sec-butyl ester (E)- (8CI),NIST3DMolFile,2.5799999,10371-45-6,25.019102,1,1,0,0,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,3.3009133,-2.5705869,-0.29766443,0.20258617,2.5516591,-2.5411427,-0.19703445,0.26406428,2.6076174,-2.3394008,-0.088924192,0.29990283,2.7821772,18.178898,3,0.33333334,0,23,2,9,3,4,0.44444445,21,0,7.9831276,6.7556543,5.9391575,6.276021,4.7019072,3.5360146,2.8920641,3.3080604,1,1,0.73631227,7,0,-0.77526534,-0.32578319,-0.06738279,2.1704733,-0.84458357,-0.23911944,-3.2312815e-005,2.225059,-0.52651578,-0.14166336,0.021205297,2.3914664,2.4533563,3.7064285,3.7064285,1.9595058,1.9595058,-1.7485551,0,1.8565435,4.0747275,0,14,14,1,0,10,5.7600002,5.5308642,8.3017921,4.671844,4.4009528,3.8784678,2,0,1,0,2.2460001,-1.68153,4.1764297,0,1,1,1,0,3,0,0,0,0.58008462,-0.58008462,0.50941932,0.51816761,104.03384,15.808495,8.458519,0,0,14.708499,0,15.808495,0,0,0,0,13.566921,2.503756,0.82400692,0.18228281,0.091890976,0.17599311,0.81771719,0.084102139,144.10934,31.879171,16.070677,30.779177,143.00935,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.69999999,1.9042,0,7.7454643,41.330753,0,0,0,0,35.286369,18.868406,99.978043,4.0658998,34.862103,0,0,6.4686494,0,54.154774,7.7454643,99.978043,26.299999,0.68007702,4.1699252,2.5886874,6.2895174,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,142.198,138,9,38 O=C(OCC#C)C=C,prop-2-ynyl prop-2-enoate,Chemidplus3DMolFile,4.0599999,10477-47-1,16.164759,1,1,0,0,1,0,0,0,14,0,1,8,5,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.9232163,-2.1667871,-0.50907785,0.44661248,2.2041628,-2.267128,-0.41766864,0.46736744,2.1133962,-1.9243007,-0.29191583,0.62846953,2.4465437,9.4332418,2,0.2857143,0,13,2,7,2,4,0.5714286,10,1,6.4057775,4.3854108,3.5689142,4.6986704,3.8080604,2.0360754,1.339152,2.3224618,0,0,0.76013976,6,0,-0.72388703,-0.40771222,0.033044711,1.7240533,-0.8465606,-0.29429233,0.052899417,1.6991315,-0.46796975,-0.19190744,0.16609718,1.9796876,2.3517351,4.2012391,4.2012391,1.0848267,1.0848267,-1.094052,0,2.9543779,2.9737024,0,14,14,1,0,8,5.1428571,5,5.1428571,3.0612245,2.7777777,1.9679301,2,0,1,0,1.027,-1.41359,3.1147196,0,1,0,1,0,3,0,0,0,0.59896189,-0.59896189,0.49559516,0.47329253,29.408449,15.808495,0,0,22.058474,14.708499,0,45.216946,0,0,0,0,16.070677,0,0.63120621,0.42777246,0.11216936,0.36879376,0.57222754,0.2566244,90.433891,61.287621,16.070677,52.83765,81.983917,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.625,0.34880799,0,7.7454643,34.862103,37.956833,31.488184,0,0,17.643185,0,32.100792,2.9988999,34.862103,0,0,17.030573,0,17.643185,60.159904,32.100792,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,110.112,76,6,28 O=C(OCC)C#CCCCCC,ethyl oct-2-ynoate,Chemidplus3DMolFile,4.2399998,10519-20-7,29.872688,1,0,0,1,1,0,0,0,28,0,1,12,9,35.386658,1.2638092,0,0,10,0,0,16,0,0,2,0,0,2.9956734,-2.6143458,-0.21821612,0.056333084,2.5580988,-2.4499831,-0.087300971,0.123,2.7223275,-2.3685386,0.05156149,0.1057,2.8057077,20.365313,6,0.54545456,0,27,1,11,5,7,0.63636363,25,1,9.2342043,7.8520303,7.0355339,7.5270977,5.8080606,4.4646902,3.767767,4.3224621,0,0,0.72085333,10,0,-0.79580253,-0.3756851,-0.10366692,2.1976445,-0.85184091,-0.26726902,-0.037,2.3120513,-0.53074265,-0.1146951,-0.054299999,2.422986,2.2421122,3.734318,3.734318,3.5116582,3.5116582,-3.1036363,0,2.2306018,4.8638935,0,14,14,1,0,12,9.090909,9,9.7959766,7.2708297,7.0827518,5.9354062,2,0,1,0,3.073,-3.63585,5.0498962,0,1,1,1,0,6,0,0,0,0.62252879,-0.62252879,0.54602486,0.4686195,122.05088,15.808495,0,22.058474,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.85095227,0.15437444,0.077822022,0.14904772,0.84562558,0.071225695,175.72633,31.879171,16.070677,30.779177,174.62634,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,206.50552,0,0,0,206.50552,0,5,0,0,0,0,0.25,2.133208,0,7.7454643,34.862103,54.987408,0,0,0,0,75.473625,66.652031,4.8551002,34.862103,0,0,34.061146,0,75.473625,28.671722,66.652031,26.299999,0.61674827,4.4594316,3.0955002,6.7841492,206.50552,211.01103,13.566921,0,0,0,175.72633,17.212255,13.566921,168.23599,265,10,44 OCCCCCc1ccccc1,1-Pentanol 5-phenyl- (8CI),NIST3DMolFile,3.4200001,10521-91-2,30.830688,1,0,0,1,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,1.9206229,-2.6295135,-0.64940667,0.69729149,2.5807471,-2.5389397,-0.53807992,0.67737234,2.6952958,-2.383508,-0.49986199,0.83996844,2.8285072,17.491312,5,0.41666666,6,28,0,12,6,5,0.41666666,22,0,8.6484184,7.3694987,6.9222851,7.6484179,5.9318519,4.5804648,4.2642369,5.2247448,0,0,0.70238084,9,0,-0.80263948,-0.39002743,0.079273045,2.350636,-0.87374109,-0.26386139,0.1382774,2.47104,-0.52993006,-0.21605732,0.19305076,2.6004372,1.3322474,3.5924854,2.4943721,2.9600711,2.9600711,-2.8918331,0,3.0649538,5.0803804,0,14,14,1,0,10.083333,6.5088758,4.5918369,8.1382713,5.1407447,3.5651481,3.4863977,1,1,1,0,2.7980001,-2.44958,5.2398143,0,1,6,1,1,5,0,0,0,0.25181174,-0.25181174,0.72317344,0.87536025,63.233978,0,0,22.058474,0,0,0,81.251015,0,0,0,13.566921,0,0,0.92467439,0.52644348,0.075325586,0.075325586,0.47355655,0,166.54347,94.817932,13.566921,13.566921,85.29245,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,180.11038,0,0,0,180.11038,0,5,0,1,0,0,1,2.39167,25.385227,0,0,20.926258,3.185575,18.868406,0,88.215919,56.605217,0,5.1082802,0,25.385227,0,3.185575,0,163.68954,20.926258,0,20.23,0.65002245,4.5849624,2.9428062,6.7890425,180.11038,210.88274,0,0,0,0,166.54347,0,13.566921,164.248,242,11,50 BrCC(=O)c1sccc1,Ketone bromomethyl 2-thienyl (7CI 8CI),Name2DMolFile,5.2220001,10531-41-6,20.645966,1,1,0,0,1,0,5,0,14,0,1,9,7,26.183554,1.8702538,0,1,6,0,0,5,0,0,1,0,1,2.2858844,-2.1399503,-0.52016395,0.51303488,2.2642028,-2.2350607,-0.34946939,0.69190943,2.3172972,-1.8458371,-0.3180669,0.79935288,2.6002469,9.9940348,2,0.22222222,5,14,1,9,2,2,0.22222222,8,0,6.6902347,7.0361118,3.4391575,3.9831276,4.342535,4.4712286,1.5588952,2.1498299,0,0,1.1591752,5,0,-0.76285148,-0.38321266,0.03930705,1.8946915,-0.86201441,-0.21197198,0.30348688,2.0494182,-0.41790625,-0.16094249,0.39615601,2.2513084,2.0313258,1.8274808,1.8274808,2.9499035,2.9499035,-2.9872944,0,3.3195477,4.0938535,0,14,14,1,0,7.1111112,3.2396693,1.704142,8.3571739,3.8901286,2.0885236,3.6122756,1,0,1,0,1.923,-2.5899899,4.3653932,1,1,5,1,1,2,0,0,0,0.47906157,-0.47906157,0.36171791,0.6082623,0,0,15.852162,28.219137,0,0,0,35.80159,61.409405,0,0,0,13.566921,0,0.91238624,0.71539217,0.087613754,0.087613754,0.28460783,0,141.2823,110.77792,13.566921,13.566921,44.071301,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,154.84921,0,0,0,154.84921,0,3,1,1,0,0,1,2.3257,0,5.6876111,0,18.737934,25.220617,0,0,51.102379,0,77.231781,4.24435,23.862217,0,0,1.3584013,0,51.102379,24.425547,77.231781,17.07,0.7642045,4.1699252,2.167346,6.0009203,154.84921,172.56667,13.566921,0,0,0,132.82378,8.458519,13.566921,205.075,89,8,40 Brc1sc([N+](=O)[O-])cc1,2-bromanyl-5-nitro-thiophene,Chemidplus3DMolFile,4.4099998,13195-50-1,17.027586,1,1,0,0,0,0,5,0,11,0,0,9,7,26.053747,2.3685226,0,1,4,0,0,2,0,1,2,0,1,2.3555968,-1.8947458,-0.51080847,0.66468966,2.1595986,-1.8491445,-0.26727891,0.88151097,2.3686984,-1.660488,-0.22457781,1.0094259,2.4634628,7.012414,1,0.11111111,5,11,1,9,1,1,0.11111111,5,0,6.8533711,6.6071167,2.1547005,2.5689142,4.1983771,3.7061641,0.91068363,1.3164966,0,0,1.3267232,5,0,-0.71499622,-0.40479255,0.11226217,1.8072615,-0.80893755,-0.15174657,0.4074094,2.0359488,-0.48946571,-0.07645721,0.51322389,2.1333241,3.1670208,0.67630202,0.67630202,2.9535091,2.9535091,-3.1628594,0,3.6892433,3.7467494,0,14,14,1,0,7.1111112,2.7222223,1.704142,8.2433224,3.2185347,2.0529838,2.9479353,3,0,1,0,2.714,-3.54177,3.8399394,1,1,5,1,1,1,0,0,0,0.5968349,-0.5968349,0.40554619,0.43411806,0,19.836529,0,0,28.436232,0,0,20.036764,43.624847,0,0,0,33.931049,0,0.57243276,0.66905963,0.23261887,0.42756727,0.3309404,0.19494841,83.498138,97.592659,33.931049,62.367279,48.272758,28.436232,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.86542,0,0,0,145.86542,0,3,1,1,0,0,0.22222222,2.4188001,0,7.0856161,0,50.935009,0,1.2279308,0,35.286369,0,78.161354,3.8673401,7.0856161,0,52.162937,0,0.92957383,35.286369,0,77.231781,45.82,0.7642045,4.1699252,2.1377439,6.0031919,145.86542,155.28407,0,0,0,0,111.93437,33.931049,0,208.035,87,8,42 NCCCCc1ccccc1,4-Phenylbutylamine,NIST2DMolFile,3.6199999,13214-66-9,28.701895,1,0,0,1,1,0,6,0,26,1,2,11,10,30.388792,1.1687998,0,0,10,0,0,15,0,1,0,0,0,1.9786843,-2.6108782,-0.60499108,0.65813541,2.5472076,-2.6740327,-0.49742928,0.76306552,2.6314623,-2.3526947,-0.46318796,0.80695754,2.805865,15.738105,4,0.36363637,6,26,0,11,5,4,0.36363637,20,0,7.9413114,6.7925286,6.2151785,6.9413114,5.4318519,4.1724854,3.7642369,4.7247448,0,0,0.68732756,8,0,-0.84131569,-0.3726432,0.072413169,2.3013675,-1.3632637,-0.2497665,0.15572767,2.409126,-0.52567732,-0.20405753,0.18117854,2.5610955,2.0618873,2.526459,1.8217686,-0.67205524,2.4586051,-2.5014598,0,3.0649538,4.7778287,0.99926758,14,3.8650627,1.0060376,4.3038278,9.090909,5.625,3.7869823,7.1800485,4.3262544,2.8439281,2.8238833,1,2,1,0,2.1340001,-1.8282599,4.8957691,0,1,6,1,1,4,0,0,0,0.16277234,-0.16277234,0.67159557,0.80718374,47.425484,0,20.299505,0,0,0,0,81.251015,0,17.742489,0,0,0,0,1,0.5937764,0,0,0.40622362,0,166.71849,98.9935,0,0,67.724991,0,0.5,1,0,0,0,0,1,0,0,0,1,0,166.71849,0,0,0,166.71849,0,4,0,1,0,0,1,1.96797,32.897186,0,0,18.439579,3.185575,18.868406,0,88.215919,37.736813,0,4.8434401,0,0,0,3.185575,32.897186,144.82114,18.439579,0,26.02,0.68403846,4.4594316,2.7664804,6.5423551,166.71849,195.1282,0,0,0,0,148.976,0,17.742489,149.237,182,10,46 S=C(NCCCCCCCC)N,Urea 1-octyl-2-thio- (7CI 8CI),Name2DMolFile,4.5100002,13281-03-3,34.27586,1,0,0,1,1,0,0,0,32,2,3,12,8,43.032112,1.3447535,0,0,9,0,0,20,0,2,0,0,1,2.8215833,-2.7016172,-0.21745034,0.37218237,2.6306877,-2.712357,-0.12014568,0.54252404,2.7881048,-2.4463279,0.030084822,0.58448845,2.8872073,23.004141,7,0.63636363,0,31,1,11,8,8,0.72727275,30,0,9.2342043,8.7518425,6.4497476,6.5270977,5.7700558,5.2117076,3.7071068,3.7071068,0,0,0.7734037,10,0,-0.84672117,-0.26579067,0.065551803,2.412324,-1.3709095,-0.20552409,0.16259491,2.5277362,-0.53183103,-0.060586665,0.16842778,2.6439798,3.8396108,5.535852,1.392697,2.5799761,2.5799761,-2.6917951,0,1.2358513,5.5704947,0,14,14,1,0,12,9.090909,11.111111,11.622213,8.7772284,10.70143,8.5009022,2,3,1,0,2.5550001,-3.8504701,5.6780605,0,1,0,1,0,7,0,0,0,0.29288426,-0.29288426,0.42237133,0.65523183,124.25941,33.466129,31.384512,0,0,0,0,45.216946,0,17.742489,5.6825762,0,0,0,1,0.11021738,0,0,0.88978261,0,212.53513,23.425066,0,0,189.11006,0,0.5,1,0,0,0,0,1,0,0,0,1,0,212.53513,0,0,0,212.53513,0,5,0,0,0,0,0.91666669,2.1801,50.90794,0.28452146,0,18.439579,0,0,0,0,113.21043,78.518044,5.8165102,0,0,18.01075,0,32.897186,113.21043,18.7241,78.518044,70.139999,0.61674827,4.4594316,3.1631424,6.7693229,212.53513,217.45305,31.384512,0,0,23.425066,144.55893,13.166624,54.809578,188.339,277,9,44 OCCCCN,1-Butanol 4-amino-,NIST2DMolFile,2.0250001,13325-10-5,16.276724,1,1,0,0,2,0,0,0,17,2,4,6,4,23.433121,1.3784188,0,0,4,0,0,11,0,1,1,0,0,2.3390923,-2.5952489,-0.45276162,0.5379976,2.5433276,-2.6821897,-0.41558695,0.45984855,2.5838311,-2.3483729,-0.35340908,0.59488827,2.7849967,11.365277,3,0.60000002,0,16,0,5,5,3,0.60000002,16,0,4.8284273,3.8529911,2.8284271,2.8284271,2.9142137,2.2244761,1.5,1.5,0,0,0.78807914,5,0,-0.84120995,-0.31496349,0.092526533,2.0464234,-1.3632616,-0.23756284,0.036029752,2.0661805,-0.52653652,-0.19384247,0.14138922,2.2566013,3.3871391,3.1532385,1.3286285,-3.0220704,-0.0027874014,-0.0074051442,0,0,2.4994009,0.99905115,14,3.9776149,1.0075814,4.1494546,6,5,5.3333335,6,5,5.3333335,5,2,3,1,0,-0.43599999,0.51709998,2.5695233,0,1,0,1,0,3,0,0,0,0.35181159,-0.35181159,0.51775318,0.62654376,31.616989,0,20.299505,22.058474,0,0,0,0,0,17.742489,0,13.566921,0,0,0.87114024,0.29737943,0.12885977,0.12885977,0.70262057,0,91.717461,31.30941,13.566921,13.566921,73.974968,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,105.28438,0,0,0,105.28438,0,3,0,0,0,0,1,-0.28240001,58.282413,0,0,39.365837,0,0,0,0,37.736813,0,2.53742,0,25.385227,0,0,32.897186,37.736813,39.365837,0,46.25,0.85240519,3.321928,2.1492555,4.7043028,105.28438,99.038269,0,0,0,0,73.974968,0,31.30941,89.138,35,3,18 O=C(OC(C)C)CC#N,propan-2-yl 2-cyanoacetate,Chemidplus3DMolFile,2.05,13361-30-3,19.265137,1,1,0,0,2,0,0,0,18,0,2,9,4,29.01955,1.6121973,0,0,6,0,0,9,0,1,2,0,0,3.1904352,-2.5014627,-0.29685903,0.17093265,2.4983532,-2.5051157,-0.18070273,0.24214442,2.5123975,-2.2754629,-0.041134477,0.29012129,2.7209024,13.372863,2,0.25,0,17,1,8,2,4,0.5,15,1,7.276021,5.5481672,4.2844572,4.5689139,4.1639023,2.7293646,1.8618073,2.0629489,0,0,0.80454713,6,0,-0.77022535,-0.35921171,-0.042987984,2.0288744,-0.84554672,-0.28162795,0.0060921977,2.0380723,-0.52197969,-0.13731565,0.044433869,2.2330897,3.9789021,4.3409667,4.3409667,0.80361652,0.80361658,-1.1469325,0,2.0537851,3.3545408,-1.2220886e-006,12.912897,14,1.0000179,7.2856653e-007,9,4.8395061,5.8775511,6.6952415,3.4485216,4.0149684,2.5654094,3,0,1,0,0.43799999,-0.91241997,3.4574625,0,1,0,1,0,3,0,0,0,0.76146662,-0.76146662,0.37733591,0.39802936,58.816898,20.299505,8.458519,0,15.808495,14.708499,0,0,0,0,17.742489,0,13.566921,2.503756,0.69331068,0.22259404,0.1057942,0.30668935,0.77740598,0.20089515,105.31741,33.813168,16.070677,46.587669,118.09192,30.516994,0.5,1,0,0,0,0,1,0,0,0,1,0,151.90509,0,0,0,151.90509,0,3,0,0,0,0,0.44444445,0.85168397,0,7.7454643,41.330753,47.661102,0,0,0,0,18.868406,66.652031,3.1458001,34.862103,31.059357,0,23.070396,0,18.868406,7.7454643,66.652031,50.09,0.71696228,4,2.4313922,5.9750462,151.90509,146.75461,31.30941,0,0,0,83.083916,37.511761,31.30941,127.143,102,7,34 O=C(OCC=C)CC#N,Acetic acid cyano- 2-propenyl ester,DougDB3DMolFile,2.21,13361-32-5,17.931551,1,0,0,1,2,0,0,0,16,0,2,9,4,26.838741,1.6774213,0,0,6,0,0,7,0,1,2,0,0,2.9983032,-2.2826214,-0.52523857,0.41009694,2.33973,-2.3435404,-0.41658247,0.48488799,2.277982,-2.041558,-0.23424056,0.66697997,2.5587721,11.186449,3,0.375,0,15,2,8,2,5,0.625,12,1,7.112884,4.9623809,3.6986706,4.4057775,4.3080606,2.4441335,1.5236033,2.115355,0,0,0.80454713,7,0,-0.75504643,-0.44880682,0.091271818,1.8665373,-0.8449738,-0.30990276,0.11758165,1.8565135,-0.47480148,-0.17942081,0.24061114,2.0933666,3.9493294,4.4335198,4.4335198,0.87731874,0.87731886,-1.1882263,0,2.7467144,3.2777505,-1.7761886e-006,12.75051,14,1.0000253,1.0589019e-006,9,6.125,5.8775511,6.0249238,3.8629739,3.4944313,2.5860138,3,0,1,0,0.29699999,-0.75423002,3.4385078,0,1,0,1,0,4,0,0,0,0.75634515,-0.75634515,0.38040125,0.39089635,15.808495,20.299505,0,22.058474,15.808495,14.708499,0,29.408449,0,0,17.742489,0,16.070677,0,0.69331068,0.41619158,0.1057942,0.30668935,0.58380842,0.20089515,105.31741,63.221615,16.070677,46.587669,88.683472,30.516994,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,151.90509,0,0,0,151.90509,0,4,0,0,0,0,0.44444445,0.62928402,0,7.7454643,34.862103,68.587364,0,0,0,17.643185,18.868406,32.100792,3.1386001,34.862103,31.059357,0,16.601746,0,36.511589,28.671722,32.100792,50.09,0.71696228,4,2.5821123,5.9549446,151.90509,146.75461,31.30941,0,0,0,83.083916,37.511761,31.30941,125.127,108,7,32 O=C(OCC(CCCC)CC)CC#N,2-ethylhexyl 2-cyanoacetate,Chemidplus3DMolFile,3.8900001,13361-34-7,34.733067,1,0,0,1,2,0,0,0,33,0,2,14,9,45.700634,1.3848678,0,0,11,0,0,19,0,1,2,0,0,3.5063596,-2.7192063,-0.32617292,0.17457417,2.6739309,-2.6371295,-0.19814447,0.24360356,2.7842147,-2.4750335,-0.046508968,0.29188335,2.9175088,24.304934,7,0.53846157,0,32,1,13,6,9,0.69230771,30,1,10.811555,9.0837011,7.8199911,8.1044483,6.739912,5.2665954,4.346065,4.5472069,1,1,0.74407673,10,0,-0.79761636,-0.36910719,-0.047817923,2.4936764,-0.84918278,-0.26647606,0.013643758,2.5824118,-0.53300411,-0.14637586,0.018666115,2.7044117,3.9647455,4.6246452,4.6246452,3.1181095,3.1181095,-2.7085156,0,2.0537069,5.6264586,-1.3979094e-006,12.854521,14,1.0000203,8.3338489e-007,14,9.5510206,8.0816326,11.681192,7.8487563,6.5641809,6.5487738,3,0,1,0,2.7160001,-3.0496299,5.815125,0,1,0,1,0,8,0,0,0,0.75893784,-0.75893784,0.37869012,0.39602497,124.25941,20.299505,0,22.058474,15.808495,14.708499,0,0,0,0,17.742489,0,13.566921,2.503756,0.79827595,0.14641058,0.06958583,0.20172402,0.85358942,0.13213819,184.35989,33.813168,16.070677,46.587669,197.13438,30.516994,0.5,1,0,0,0,0,1,0,0,0,1,0,230.94756,0,0,0,230.94756,0,5,0,0,0,0,0.64285713,2.6596839,0,7.7454643,34.862103,68.587364,4.4107962,0,0,0,94.342026,66.652031,5.4495001,34.862103,31.059357,4.4107962,16.601746,0,94.342026,28.671722,66.652031,50.09,0.56466961,4.7004399,3.075736,7.2788897,230.94756,239.39197,31.30941,0,0,0,162.12639,37.511761,31.30941,197.278,372,14,54 ClCC(CO)(C)C,1-Propanol 3-chloro-2 2-dimethyl-,NIST2DMolFile,2.2179999,13401-56-4,19.116722,1,1,0,0,1,0,0,0,18,1,2,7,6,25.395262,1.4108479,0,0,5,1,0,11,0,0,1,0,0,3.3604352,-2.6644573,-0.010051303,0.047786947,2.6472301,-2.6625664,0.1074598,0.25008029,2.6784132,-2.4259415,0.1057,0.2537787,2.8870294,12.445277,2,0.33333334,0,17,0,6,4,2,0.33333334,17,0,5.9142137,5.4953208,3.9142137,3.9142137,3.1213202,2.8251183,1.7071068,1.7071068,0,0,0.88064939,4,0,-0.79863298,-0.21753475,-0.11221305,2.1985281,-0.88174772,-0.083717443,-0.024523195,2.2555311,-0.52796578,-0.058955934,0.050332729,2.4178436,1.6840537,2.9344394,1.8039963,1.3227279,1.3227289,-1.0288432,0,0,3.0264814,-3.1569261e-006,12.500734,14,1.0000432,1.882051e-006,7,2.34375,2.6666667,8.6319275,3.0026562,3.5605783,3.702673,1,1,1,0,1.349,-0.75858998,3.1704652,1,1,0,1,0,2,0,0,0,0.33401325,-0.33401325,0.54838365,0.65981025,58.816898,18.119701,0,22.058474,0,0,0,0,0,29.581947,0,13.566921,0,0,0.90455508,0.30355754,0.095444947,0.095444947,0.69644243,0,128.57703,43.148869,13.566921,13.566921,98.995071,0,0.5,1,0,0,0,0,1,0,0,0,1,0,142.14394,0,0,0,142.14394,0,2,1,0,0,0,1,1.2437,25.385227,0,0,40.109695,0,0,0,0,0,105.80067,3.15868,0,25.385227,0,0,0,0,40.109695,105.80067,20.23,0.80309099,3.5849626,1.7723389,5.2655835,142.14394,126.61906,0,0,0,0,128.57703,0,13.566921,122.59499,44,6,28 ClCC(=O)C(C)(C)C,2-Butanone 1-chloro-3 3-dimethyl-,DSSTox2DMolFile,4.2680001,13547-70-1,20.876722,1,1,0,0,1,0,0,0,19,0,1,8,6,27.1471,1.4287947,0,0,6,1,0,11,0,0,1,0,0,3.6710057,-2.6131823,-0.06043015,0.023891998,2.6233189,-2.5861678,0.123,0.123,2.6760674,-2.3750212,0.1057,0.1057,2.8689351,13.403277,1,0.14285715,0,18,1,7,4,2,0.2857143,17,0,6.7844572,6.2492485,4.7071066,4.7844572,3.4813805,3.1094613,2.1035533,2.1969235,0,0,0.85098827,4,0,-0.76940036,-0.21958137,-0.136108,2.2187612,-0.88711649,-0.037,-0.037,2.2752924,-0.52256304,-0.054299999,-0.054299999,2.4463789,1.9394846,2.7653666,2.7653666,1.7495668,1.7495668,-1.6153153,0,0.6898343,3.403661,0,14,14,1,0,8,2.52,2.8125,8.5231724,2.7117136,3.0528371,2.8890502,1,0,1,0,1.726,-1.29984,3.5638037,1,1,0,1,0,2,0,0,0,0.40001932,-0.40001932,0.41543651,0.73683804,88.225349,0,0,26.57822,0,0,0,0,0,29.581947,0,0,13.566921,0,0.91410756,0.27317634,0.085892446,0.085892446,0.72682369,0,144.38551,43.148869,13.566921,13.566921,114.80357,0,0.5,1,0,0,0,0,1,0,0,0,1,0,157.95244,0,0,0,157.95244,0,2,1,0,0,0,1,1.8404,0,5.6876111,23.862217,19.183437,0,0,0,0,0,139.12669,3.5181999,23.862217,0,0,0,0,0,24.871048,139.12669,17.07,0.75787848,3.8073549,1.892153,5.6750722,157.95244,145.14653,13.566921,0,0,0,135.927,8.458519,13.566921,134.606,63,8,34 Clc1c(Cl)c(C(=O)C)ccc1Cl,2' 3' 4'-Trichloroacetophenone,DSSTox2DMolFile,4.3400002,13608-87-2,24.755964,0,0,1,1,1,0,6,0,17,0,1,12,10,29.122341,1.7130789,0,0,8,3,0,5,0,0,1,0,0,2.6269495,-2.2080157,-0.63954741,0.61783278,2.2812479,-2.1799548,-0.27996996,0.89509797,2.4004443,-1.9416019,-0.27536437,1.0106888,2.5765383,7.6840348,1,0.083333336,6,17,1,12,1,1,0.083333336,10,0,9.3009653,8.4646292,4.6547008,5.3009648,5.536581,4.3156481,2.4106836,3.2271802,0,0,1.0303051,6,0,-0.70711726,-0.40134358,0.024249865,2.0424218,-0.77771014,-0.13258031,0.31519985,2.2300925,-0.46783358,-0.10864986,0.39653,2.364661,2.4478188,1.8374405,1.8374405,4.2112207,4.2112207,-4.1049018,0,4.6345029,4.972014,0,14,14,1,0,10.083333,3.8062284,2.0408163,10.872091,4.133688,2.2289443,3.7451527,1,0,1,0,3.529,-3.9000199,5.1462479,0,1,6,1,1,1,0,0,0,0.53436077,-0.53436077,0.32624084,0.54513305,33.825527,42.96769,0,8.458519,0,0,0,0,88.745842,0,0,0,13.566921,0,0.92766798,0.54548043,0.072332032,0.072332032,0.45451957,0,173.99757,102.31276,13.566921,13.566921,85.25174,0,0.5,1,0,0,0,0,1,0,0,0,1,0,187.5645,0,0,0,187.5645,0,3,1,1,0,0,0.75,3.8494,0,5.6876111,0,0,27.047791,0,10.50182,35.286369,0,150.77194,5.1476498,23.862217,0,0,13.687394,0,35.286369,5.6876111,150.77194,17.07,0.65002245,4.5849624,2.344481,6.884594,187.5645,212.02068,13.566921,0,0,0,165.53906,8.458519,13.566921,223.48599,185,18,58 O=Cc1cc(O)c(O)c(O)c1,3 4 5-Trihydroxybenzaldehyde,Chemidplus3DMolFile,2.8039999,13677-79-7,19.528757,0,0,1,1,4,0,6,0,17,3,7,11,6,26.325609,1.5485653,0,0,7,0,0,6,0,0,4,0,0,2.5218682,-2.1850324,-0.80455208,0.86137462,2.2091451,-2.0448575,-0.78066492,0.77985835,2.4502652,-1.8829798,-0.62951541,1.0069634,2.5083914,7.517242,1,0.090909094,6,17,1,11,0,1,0.090909094,10,0,8.4307213,5.4819398,3.7320509,4.4307213,5.1470656,2.8498983,1.9433757,2.7079082,0,0,0.93708533,6,0,-0.75545388,-0.50260651,0.24155703,2.0334439,-0.77495438,-0.33659807,0.12852883,2.2275181,-0.4321591,-0.25895616,0.33426052,2.3144445,4.0940447,8.2577887,2.0229728,0.54119325,0.35747027,-0.90003735,0,4.5172281,3.8282962,-0.73949212,6.5477433,14,2.0847735,0.80123019,9.090909,3.5999999,1.9753087,6.5231295,2.4867532,1.318354,1.474674,4,3,1,0,0.97899997,-0.30513999,3.6951232,0,1,6,1,1,1,0,0,0,0.84413552,-0.84413552,0.27754468,0.3354235,33.825527,0,0,25.375559,22.058474,0,0,0,0,0,40.700764,0,13.566921,0,0.73713481,0.400419,0.10010475,0.26286519,0.599581,0.16276044,99.901848,54.267685,13.566921,35.625397,81.25956,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,135.52725,0,0,0,135.52725,0,4,1,1,0,0,0.81818181,0.61589998,76.155678,0,20.14522,0,27.047791,0,0,35.286369,0,15.730285,3.68239,23.862217,76.155678,0,18.915859,0,35.286369,0,20.14522,77.760002,0.68403846,4.4594316,2.2942727,6.6197801,135.52725,158.01442,13.566921,0,0,0,59.201088,22.058474,54.267685,154.121,148,15,52 O=C(O)/C=C\CC,(E)-Pent-2-en-1-oic acid,NIST3DMolFile,2.723,13991-37-2,15.738344,1,1,0,0,2,0,0,0,15,2,4,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.7599716,-2.401516,-0.52983171,0.50356996,2.3500721,-2.2480378,-0.46063632,0.50813353,2.5099039,-2.1496627,-0.34913537,0.63437623,2.6095331,9.7036562,2,0.33333334,0,14,2,6,2,2,0.33333334,12,0,5.6986704,4.2172694,3.3618073,3.6986706,3.2700555,2.1650944,1.7373636,2.115355,0,0,0.80190569,5,0,-0.77594131,-0.40192646,0.077423982,1.8676643,-0.87130463,-0.29097664,0.081591614,1.9705604,-0.51246363,-0.20786558,0.18568951,2.1109204,2.3004668,4.5565534,1.7599167,1.0566921,1.2127095,-0.9397282,0,1.8559676,2.7114933,-0.99319029,4.8360958,14,1.041605,2.9745083,7,4.1666665,6,5.2939663,2.9789441,4.0234241,2.2529185,2,1,1,0,1.04,-0.92822999,2.773232,0,1,1,1,0,2,0,0,0,0.42151535,-0.42151535,0.76887095,0.60880345,45.216946,15.808495,0,0,0,0,14.708499,15.808495,0,13.566921,0,0,13.566921,0,0.76174331,0.36184433,0.11431873,0.23825672,0.6381557,0.12393799,90.400856,42.942337,13.566921,28.275419,75.73394,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.67628,0,0,0,118.67628,0,3,0,0,0,0,0.42857143,1.0372,0,7.7454643,23.862217,25.385227,0,0,0,35.286369,18.868406,33.326015,2.7066801,23.862217,0,25.385227,0,0,54.154774,7.7454643,33.326015,37.299999,0.80309099,3.5849626,2.2125823,5.195847,118.67628,114.79279,0,0,0,0,76.833931,14.708499,27.133842,100.117,52,4,24 ClC(C(=O)OCC)C(=O)OCC,Propanedioic acid chloro- diethyl ester,DSSTox2DMolFile,3.635,14064-10-9,25.042723,1,0,0,1,2,0,0,0,23,0,2,12,6,38.336693,1.6668128,0,0,7,1,0,11,0,0,4,0,0,3.7571399,-2.4009125,-0.22881775,0.056304049,2.4743645,-2.5055339,-0.08966855,0.27437881,2.3875377,-2.1768949,0.047357999,0.25621766,2.6872795,18.193277,4,0.36363637,0,22,2,11,2,6,0.54545456,20,0,9.5604782,7.7584505,4.9915638,5.1462646,5.6294274,4.0400643,1.9915638,2.0808802,0,0,0.95547986,8,0,-0.76578689,-0.38224119,-0.10369595,2.0878057,-0.92455542,-0.26932317,0.020651693,2.0270503,-0.51516789,-0.13168325,0.058961358,2.3033087,4.6427956,5.2968235,5.2968235,1.5080549,1.6192628,-1.8697637,0,1.9109019,4.3924608,-0.41386253,7.1497087,10.013806,1.9798994,0.31963551,12,6.5088758,4.5918369,11.547256,6.2397823,4.3890123,6.0043635,4,0,1,0,1.1849999,-1.82658,4.5215864,1,1,0,1,0,4,0,0,0,1.2183479,-1.2183479,0.24351329,0.24628875,58.816898,0,0,44.116947,0,33.936745,0,0,29.581947,0,0,0,27.133842,5.0075121,0.66727024,0.3108016,0.16184463,0.33272976,0.68919837,0.17088513,132.51579,61.723301,32.141354,66.078102,136.87059,33.936745,0.5,1,0,0,0,0,1,0,0,0,1,0,198.59389,0,0,0,198.59389,0,4,1,0,0,0,0.5,0.72000003,0,15.490929,74.450035,41.852516,0,0,0,0,0,105.80067,4.2907,69.724205,0,0,4.7258277,0,0,57.343445,105.80067,52.599998,0.61674827,4.4594316,2.7096725,6.8464885,198.59389,192.07732,27.133842,0,0,0,137.03554,34.424511,27.133842,194.614,219,14,48 Clc1c(CC)cc(O)cc1,4-Chloro-3-ethylphenol,Chemidplus3DMolFile,4.0799999,14143-32-9,23.063137,1,1,0,0,1,0,6,0,19,1,2,10,9,28.181297,1.4832262,0,0,8,1,0,9,0,0,1,0,0,2.42418,-2.4136467,-0.59142739,0.63185108,2.3742206,-2.305618,-0.40143588,0.78315073,2.5062361,-2.1564336,-0.37625045,0.84987849,2.648108,10.258863,1,0.1,6,19,0,10,2,1,0.1,13,0,7.5604777,6.5202646,4.9391575,5.5604777,4.736382,3.5892475,2.7986941,3.5816815,0,0,0.84692299,5,0,-0.76878047,-0.36908811,0.053030755,2.1147649,-0.76184005,-0.2120682,0.1661416,2.2994773,-0.51292199,-0.15607767,0.2787149,2.4047799,1.176312,3.1493101,1.4499788,2.7710299,2.7710865,-2.4623165,0,3.459903,4.1748791,-0.0007178096,10.143679,14,1.0059315,0.00042808644,8.1000004,3.4082839,1.9911112,7.2831273,3.0247087,1.7481664,2.2029338,1,1,1,0,2.9979999,-2.43291,4.3107624,0,1,6,1,1,1,0,0,0,0.28209323,-0.28209323,0.46306655,0.67340904,92.642426,4.5197463,8.458519,0,0,0,0,2.2085397,29.581947,0,13.566921,0,0,0,1,0.30042374,0,0,0.69957626,0,150.9781,45.357407,0,0,105.6207,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,150.9781,0,0,0,150.9781,0,3,0,1,0,0,0,2.60797,25.385227,0,0,0,3.185575,18.868406,3.5006065,52.929554,0,77.718086,4.2494798,0,25.385227,0,11.929609,0,71.797958,0,72.474655,20.23,0.72192812,4.321928,2.1862772,6.3334241,150.9781,174.20711,0,0,0,0,137.41118,0,13.566921,156.612,115,12,46 Oc1ccc(CC#N)cc1,Benzeneacetonitrile 4-hydroxy- (9CI),NIST2DMolFile,2.6199999,14191-95-8,20.649551,1,1,0,0,2,0,6,0,17,1,3,10,7,25.835384,1.5197284,0,0,8,0,0,7,0,1,1,0,0,2.1749735,-2.2578721,-0.61288589,0.61140138,2.2642543,-2.1732972,-0.50705433,0.70565027,2.3856785,-1.9786069,-0.41475716,0.80714405,2.5452006,8.3124495,1,0.1,6,17,0,10,2,2,0.2,10,1,7.3973413,5.4109349,4.5165076,5.3973413,4.8256984,2.9756875,2.5284741,3.5412414,0,0,0.76349443,7,0,-0.76529014,-0.44493696,0.10251173,2.0303628,-0.76177174,-0.33067104,0.16470647,2.1819265,-0.46137881,-0.20504165,0.27689153,2.3161678,2.7012706,4.6472659,2.8276122,1.4023178,1.4017287,-1.6890663,0,4.3506751,3.8821282,-0.0037286344,9.4268274,14,1.0248755,0.0022270349,8.1000004,4,2.6508875,5.2359242,2.4417336,1.5429256,1.2784731,2,1,1,0,1.346,-1.43533,3.9920735,0,1,6,1,1,2,0,0,0,0.39460629,-0.39460629,0.33362317,0.49546385,31.616989,20.299505,24.267014,0,0,0,0,33.825527,0,0,31.30941,0,0,0,1,0.46090895,0,0,0.53909105,0,141.31845,65.134941,0,0,76.18351,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,141.31845,0,0,0,141.31845,0,4,0,1,0,0,1,1.458254,25.385227,0,0,47.661102,3.185575,18.868406,0,70.572739,0,5.2434282,3.7423799,0,56.444584,0,25.03075,0,89.441139,0,0,44.02,0.72192812,4.321928,2.4925668,6.2827125,141.31845,165.15379,17.742489,0,0,0,89.709534,20.299505,31.30941,133.14999,127,10,44 O=C(/C=C/CCCCC)C,(E)-non-3-en-2-one,Chemidplus3DMolFile,3.98,14309-57-0,27.310688,1,0,0,1,1,0,0,0,26,0,1,10,8,29.682108,1.1416196,0,0,9,0,0,16,0,0,1,0,0,2.7966971,-2.6307554,-0.33513269,0.26427647,2.5641596,-2.4587495,-0.24236394,0.28091416,2.7359533,-2.3782816,-0.16791256,0.41927892,2.8197417,18.449312,5,0.55555558,0,25,2,9,5,5,0.55555558,23,0,7.8199911,6.891376,6.4831276,6.8199911,4.7700558,3.9414878,3.7373636,4.1927052,0,0,0.68252403,8,0,-0.79883683,-0.28879777,-0.038456213,2.2512424,-0.80826956,-0.17309725,-0.016599892,2.388453,-0.53079516,-0.1420064,0.086539723,2.4844072,1.687585,2.7944291,2.7944291,3.4187376,3.4187376,-2.8006666,0,1.611274,4.3160839,0,14,14,1,0,10,7.1111112,9.1428576,8.3017921,5.7677083,7.2750444,4.7882318,1,0,1,0,2.5420001,-2.8167601,4.4741549,0,1,1,1,0,5,0,0,0,0.31454518,-0.31454518,0.55080897,0.92621231,108.45092,29.408449,0,8.458519,0,0,0,15.808495,0,0,0,0,13.566921,0,0.92278063,0.16719712,0.077219337,0.077219337,0.83280289,0,162.12639,29.375416,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,4,1,0,0,0,1,2.7119,0,5.6876111,23.862217,0,0,0,0,35.286369,75.473625,66.652031,4.3962998,23.862217,0,0,0,0,110.75999,5.6876111,66.652031,17.07,0.68007702,4.1699252,2.8566434,6.2384267,175.69331,181.82216,13.566921,0,0,0,153.66786,8.458519,13.566921,140.226,158,7,36 N(CC)Cc1ccccc1,Benzenemethanamine N-ethyl-,DSSTox2DMolFile,3.22,14321-27-8,25.608309,1,1,0,0,1,0,6,0,23,1,2,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.0467131,-2.5363364,-0.60393161,0.64958745,2.4305477,-2.6119895,-0.49703449,0.69216377,2.4666653,-2.2517147,-0.46289745,0.77741081,2.7116151,14.871691,3,0.30000001,6,23,0,10,4,3,0.30000001,17,0,7.2342043,6.3009648,5.8009648,6.5270977,4.9318519,3.6784506,2.9713438,3.9318516,0,0,0.68158519,7,0,-0.84687966,-0.37161332,0.072502457,2.1822951,-1.1203861,-0.24944192,0.15572748,2.2905607,-0.51441079,-0.20406491,0.18103623,2.4592245,2.1044536,2.2831299,1.8950285,-0.56744516,1.9812077,-1.9460887,0,3.0649536,4.3234434,0.99730849,14,4.4311686,1.0187898,3.5278928,8.1000004,4.7603307,3.1111112,6.2298064,3.5412848,2.2516572,2.2061517,1,1,1,0,2.0280001,-1.45259,4.4485369,0,1,6,1,1,3,0,0,0,0.22440414,-0.22440414,0.51233906,0.95043576,29.408449,20.299505,20.299505,0,0,0,0,81.251015,0,0,0,5.6825762,0,0,0.96379167,0.5539251,0.036208346,0.036208346,0.4460749,0,151.25847,86.933586,5.6825762,5.6825762,70.007462,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.94106,0,0,0,156.94106,0,4,0,1,0,0,1,2.0625,18.01075,0,0,18.439579,3.185575,0,0,88.215919,0,51.765594,4.40277,0,0,18.01075,3.185575,0,106.6555,18.439579,33.326015,12.03,0.72192812,4.321928,2.5657051,6.2731547,156.94106,179.15002,0,0,0,0,151.25847,0,5.6825762,135.20999,133,9,42 O=C/C=C/c1ccccc1,2-Propenal 3-phenyl- (E)- (9CI),DSSTox2DMolFile,3.6800001,14371-10-9,21.976343,1,1,0,0,1,0,6,0,18,0,1,10,8,22.529325,1.2516291,0,0,9,0,0,8,0,0,1,0,0,2.0600924,-2.1981332,-0.64098036,0.68910772,2.143141,-2.0306771,-0.54166925,0.75773799,2.3223565,-1.8546546,-0.48394436,0.84133148,2.4930048,9.7036562,2,0.2,6,18,2,10,0,2,0.2,10,0,7.2342043,5.5270505,5.1188021,6.2342043,4.9318519,3.1017277,2.8660254,4.2247448,0,0,0.71391344,7,0,-0.75547254,-0.39828154,0.085782498,2.0019662,-0.80488169,-0.26695833,0.16587432,2.1612296,-0.40226901,-0.20620753,0.20307757,2.3227081,1.6619627,3.2487118,3.2487118,2.4037564,2.4037564,-2.3739793,0,4.904397,4.0789313,0,14,14,1,0,8.1000004,4.7603307,3.1111112,5.0813069,2.807966,1.7434216,1.4268137,1,0,1,0,2.477,-1.8968101,4.2216411,1,1,7,1,1,2,0,0,0,0.28314331,-0.28314331,0.82733428,1,112.868,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.76008767,0.091363795,0.091363795,0.23991232,0.90863621,0.14854851,112.868,13.566921,13.566921,35.625397,134.92648,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,4,1,1,0,0,0.89999998,1.8987,0,0,44.007435,0,3.185575,0,0,105.85911,17.643185,0,4.1539998,23.862217,0,0,3.185575,0,105.85911,17.643185,20.14522,17.07,0.72192812,4.321928,2.5657051,6.2731547,148.49339,173.82779,13.566921,0,0,0,112.868,22.058474,13.566921,132.162,133,9,42 Brc1ccc(C(=O)c2cnccc2)cc1,4-Bromophenyl 3-pyridyl ketone,DSSTox2DMolFile,3.8199999,14548-45-9,31.406343,0,0,1,1,2,0,12,0,23,0,2,15,12,37.022373,1.6096685,0,1,12,0,0,8,0,1,1,0,0,1.828325,-2.1921699,-0.62267047,0.68480819,2.2229812,-2.1363535,-0.52134746,0.82562572,2.328634,-1.8712093,-0.48210916,0.90793389,2.5480883,12.313656,2,0.125,12,24,1,16,1,2,0.125,11,0,10.673362,9.4382248,6.6188021,7.9662552,7.2708569,5.2678866,3.5653841,5.1161566,0,0,0.95591837,9,0,-0.74559468,-0.37921971,0.080325022,2.1784475,-0.77654147,-0.26097152,0.22069763,2.2961433,-0.40449271,-0.21075341,0.31789145,2.4938984,3.9696319,3.8754735,3.8754735,3.7021472,3.7029548,-4.1075511,0,7.3546643,6.1935196,0.0018849151,14,9.7238884,1.0138032,0.0011247803,11.484375,5.3650794,2.9822485,8.9933844,4.1214242,2.2550707,2.4710367,2,0,1,0,2.9860001,-3.2899401,6.4020996,0,1,12,1,2,2,0,0,0,0.5777334,-0.5777334,0.3410719,0.49593899,99.311714,22.508045,20.299505,8.458519,0,0,0,43.624847,0,0,0,5.6825762,13.566921,0,0.90981823,0.29455948,0.090181798,0.090181798,0.70544052,0,194.20264,62.874348,19.249496,19.249496,150.57779,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,213.45213,0,0,0,213.45213,0,5,1,2,0,0,0.73333335,3.0750999,0,22.473141,0,0,30.233366,3.0551045,0,140.28783,0,45.954094,6.18115,23.862217,16.78553,3.0551045,6.37115,0,140.28783,5.6876111,45.954094,29.959999,0.59002918,5,2.8773861,7.494626,213.45213,265.75699,19.249496,0,0,0,185.74411,8.458519,19.249496,262.10599,378,20,74 O=C(c1ccncc1)c1ccccc1,Methanone phenyl-4-pyridinyl-,DSSTox2DMolFile,2.9100001,14548-46-0,29.023136,1,1,0,0,2,0,12,0,23,0,2,14,11,32.49305,1.4127413,0,0,12,0,0,9,0,1,1,0,0,1.8410892,-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,-3.2584546,0,7.2288504,5.5766335,0.0050783581,14,9.2920656,1.0324073,0.0030352517,10.515555,5.1855955,2.75,6.6259599,3.1365955,1.6116164,1.484497,2,0,1,0,2.1889999,-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 O=C(OC=C)/C=C/C,2-Butenoic acid ethenyl ester,DougDB3DMolFile,2.8499999,14861-06-4,17.498344,1,1,0,0,1,0,0,0,16,0,1,8,5,22.490225,1.4056391,0,0,6,0,0,8,0,0,2,0,0,2.9933672,-2.208432,-0.53938687,0.56327683,2.1886599,-2.1204646,-0.46684274,0.57020432,2.3108695,-1.9456618,-0.38369435,0.70682472,2.463289,11.619656,1,0.14285715,0,15,3,7,1,3,0.42857143,12,0,6.4057775,4.7556543,3.9391575,4.6986704,3.8080604,2.2515576,1.607607,2.3224618,0,0,0.76013976,6,0,-0.7506789,-0.36812389,0.063558906,1.7971416,-0.82790589,-0.25220844,0.081710845,1.866606,-0.47857428,-0.19261397,0.17673913,2.0566399,2.2401817,3.1173718,3.1173718,1.8273002,1.8273002,-1.52802,0,2.7251725,3.112757,0,14,14,1,0,8,5.1428571,5,5.5963559,3.3841679,3.1155398,2.3673761,2,0,1,0,1.071,-0.99678999,3.2211022,1,1,1,1,0,2,0,0,0,0.54975009,-0.54975009,0.54556412,0.49229366,58.816898,15.808495,22.058474,0,0,14.708499,0,15.808495,0,0,0,0,16.070677,0,0.78516895,0.22250876,0.11216936,0.21483105,0.77749127,0.1026617,112.49236,31.879171,16.070677,30.779177,111.39236,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,1,0,0,0,0.625,1.2492,0,7.7454643,34.862103,0,0,0,0,54.987408,0,65.426811,3.1103001,34.862103,0,0,0,0,54.987408,7.7454643,65.426811,26.299999,0.75787848,3.8073549,2.3636982,5.61204,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,112.128,75,6,28 OC(Cc1ccccc1)C,1-phenylpropan-2-ol,NIST3DMolFile,2.3800001,14898-87-4,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.1635454,-2.528594,-0.52910399,0.62421203,2.5044787,-2.5542796,-0.53807992,0.67843384,2.5093143,-2.2874317,-0.42044908,0.72451812,2.7458518,13.118484,2,0.2,6,22,0,10,3,2,0.2,16,0,7.3973413,6.118422,5.6712084,6.3973413,4.7876935,3.5080345,3.2498355,4.2103434,1,1,0.71391344,6,0,-0.80115819,-0.35391748,0.079278767,2.2132993,-0.88512385,-0.26386139,0.13824755,2.3029656,-0.52453631,-0.21605732,0.16561997,2.4759543,1.334496,3.3393915,2.2399826,1.9721892,1.9721892,-1.7889117,0,3.0649536,4.1716094,0,14,14,1,0,8.1000004,4,3.1111112,6.2298064,2.9756629,2.2516572,1.8537804,1,1,1,0,1.934,-1.54458,4.2757969,0,1,6,1,1,2,0,0,0,0.25146055,-0.25146055,0.62204361,0.88597447,29.408449,15.808495,0,8.458519,0,0,0,81.251015,0,0,0,13.566921,0,0,0.90863621,0.638533,0.091363795,0.091363795,0.361467,0,134.92648,94.817932,13.566921,13.566921,53.675465,0,0.5,1,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,1,1.60987,25.385227,0,6.4686494,0,3.185575,18.868406,0,88.215919,0,33.326015,4.1826801,0,25.385227,0,9.6542244,0,107.08433,0,33.326015,20.23,0.72192812,4.321928,2.4245358,6.2958374,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,126,9,44 OCCC#CCCC,Hept-3-yn-1-ol,NIST3DMolFile,2.677,14916-79-1,21.123516,1,0,0,1,1,0,0,0,20,1,2,8,7,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.5668252,-2.4812014,-0.2656543,0.23529108,2.4412999,-2.3966458,-0.16975512,0.32086816,2.5903077,-2.2427599,-0.023172153,0.45984095,2.683018,13.118484,4,0.5714286,0,19,0,7,3,4,0.5714286,18,1,6.2426405,5.2756405,4.8284273,5.2426405,3.9142137,2.9804413,2.6642137,3.2071068,0,0,0.69128907,7,0,-0.7947318,-0.31103292,-0.045217969,2.0052254,-0.87365025,-0.22321805,-0.012541553,2.1028306,-0.52500838,-0.089138716,0.13261601,2.2383785,1.2923435,3.9045694,2.6789033,1.824808,1.824808,-1.4022703,0,1.0986123,3.3384774,0,14,14,1,0,8,7,7.1999998,6.6394696,5.6331449,5.6386404,4.675137,1,1,1,0,1.473,-1.54941,3.5422771,0,1,1,1,0,4,0,0,0,0.39856151,-0.39856151,0.49175203,0.55021822,45.216946,15.808495,15.808495,22.058474,0,0,0,0,31.616989,0,0,13.566921,0,0,0.90583515,0.31361094,0.094164819,0.094164819,0.68638903,0,130.5094,45.18391,13.566921,13.566921,98.89241,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,4,0,0,0,0,0,1.172308,25.385227,0,0,54.987408,0,0,0,0,56.605217,33.326015,3.4386799,0,25.385227,0,34.061146,0,56.605217,20.926258,33.326015,20.23,0.75787848,3.8073549,2.6100054,5.5676222,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,112.172,84,5,26 OCCC#CCCCC,3-Octyn-1-ol,NIST3DMolFile,3.017,14916-80-4,24.217102,1,0,0,1,1,0,0,0,23,1,2,9,8,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,2.6206803,-2.5630732,-0.26557949,0.23528916,2.5126188,-2.4142423,-0.16967526,0.32086101,2.6718531,-2.3201368,-0.023171388,0.45961559,2.7579188,15.304898,5,0.625,0,22,0,8,4,5,0.625,21,1,6.9497476,5.9827476,5.5355339,5.9497476,4.4142137,3.4804413,3.1642137,3.7071068,0,0,0.68640929,8,0,-0.7951923,-0.31063926,-0.045217518,2.1128912,-0.87365049,-0.21750432,-0.012541743,2.2280579,-0.52947879,-0.089134358,0.13160037,2.3424017,1.2923235,3.9556394,2.7299292,2.338815,2.338815,-1.9270698,0,1.0986123,3.7928631,0,14,14,1,0,9,8,8,7.6442938,6.6394696,6.4918561,5.6393399,1,1,1,0,1.915,-2.06463,4.0048656,0,1,1,1,0,5,0,0,0,0.39856151,-0.39856151,0.49175203,0.55021822,61.02544,15.808495,15.808495,22.058474,0,0,0,0,31.616989,0,0,13.566921,0,0,0.91514564,0.28260288,0.084854342,0.084854342,0.71739709,0,146.31789,45.18391,13.566921,13.566921,114.7009,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,0,0,0,0,0,1.562408,25.385227,0,0,54.987408,0,0,0,0,75.473625,33.326015,3.9003799,0,25.385227,0,34.061146,0,75.473625,20.926258,33.326015,20.23,0.71696228,4,2.7942088,5.9168892,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,126.199,120,6,30 Cc1c(C)cco1,2 3-dimethylfuran,Chemidplus3DMolFile,2.49,14920-89-9,16.696344,1,1,0,0,0,0,5,0,15,0,0,7,4,19.093584,1.2729056,0,0,6,0,0,8,0,0,1,0,0,2.4155934,-2.2473557,-0.22497393,0.26012608,2.3053751,-2.1342511,-0.050510086,0.37462208,2.4269254,-2.0058682,-0.044922184,0.43370065,2.5667374,10.661656,0,0,5,15,0,7,1,0,0,10,0,5.276021,4.5629487,4.1547008,4.5689139,3.3045304,2.3118348,1.8720084,2.3962822,0,0,0.72287387,3,0,-0.84849185,-0.29650354,-0.054030068,1.9791064,-0.61523712,-0.14273818,0.046108942,2.1138282,-0.48312798,-0.098502152,0.070907116,2.2342229,0.38854706,1.8388659,1.8388659,1.6451907,1.6451907,-1.4395361,0,2.2696919,2.8715026,0,14,14,1,0,5.1428571,1.8518518,0.95999998,3.9713671,1.3578492,0.66364992,0.77035975,1,0,1,0,1.215,-1.45739,2.9653051,0,1,5,1,1,0,0,0,0,0.45499265,-0.45499265,0.39293143,1,47.425484,29.408449,8.458519,22.058474,0,0,0,0,0,0,0,0,0,2.503756,0.9772085,0.022791529,0.022791529,0.022791529,0.9772085,0,107.35093,2.503756,2.503756,2.503756,107.35093,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,109.85468,0,0,0,109.85468,0,2,0,1,0,0,1,1.89644,0,0,0,0,8.6343956,9.5073462,0,37.549614,0,66.652031,2.8182001,9.5073462,0,0,8.6343956,0,37.549614,0,66.652031,13.14,0.86312056,3.8073549,1.5451531,5.2775674,109.85468,121.82623,0,0,0,0,76.833931,33.020748,0,96.128998,40,5,32 Oc1ccc(CCCCC)cc1,4-pentylphenol,IndexNet2DMolFile,4.5799999,14938-35-3,30.830688,0,0,1,2,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,2.0321372,-2.6313462,-0.64309478,0.70285231,2.5665975,-2.4839103,-0.53807992,0.80591482,2.7196975,-2.3787994,-0.49986199,0.85431087,2.8229067,17.491312,4,0.33333334,6,28,0,12,5,4,0.33333334,22,0,8.8115549,7.585042,7.1378284,7.8115549,5.8256984,4.6056342,4.3820271,5.2483482,0,0,0.70238084,9,0,-0.79833853,-0.38186997,0.082487538,2.3480518,-0.76176232,-0.26386139,0.16445385,2.4989765,-0.53094655,-0.21605732,0.19305076,2.6015558,0.86866069,3.503871,1.7094901,3.8973897,3.897193,-3.4761016,0,3.2519872,5.1054935,-0.0026753582,9.571455,14,1.0186923,0.0015970916,10.083333,5.6122451,4,8.1382713,4.4325809,3.1056402,3.0061288,1,1,1,0,3.697,-3.55773,5.2090516,0,1,6,1,1,4,0,0,0,0.21630979,-0.21630979,0.60500622,0.87816024,124.25941,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.26313001,0,0,0.73686999,0,180.11038,47.392448,0,0,132.71794,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,180.11038,0,0,0,180.11038,0,5,0,1,0,0,1,3.1248701,25.385227,0,0,0,3.185575,18.868406,0,70.572739,56.605217,38.569443,5.1335802,0,25.385227,0,8.4290028,0,146.04636,0,33.326015,20.23,0.65002245,4.5849624,2.8852527,6.7953944,180.11038,210.88274,0,0,0,0,166.54347,0,13.566921,164.248,232,12,52 O=[N+]([O-])c1c(O)cccn1,3-Pyridinol 2-nitro-,DSSTox2DMolFile,3.8699999,15128-82-2,16.073172,1,1,0,0,2,0,6,0,14,1,3,10,5,26.93844,1.9241743,0,0,5,0,0,4,0,2,3,0,0,2.4522195,-2.0642679,-0.62379938,0.67591721,2.2084239,-2.008868,-0.59317189,0.68907255,2.3169394,-1.8386239,-0.4488956,0.86173564,2.409528,6.9488282,1,0.1,6,14,1,10,0,1,0.1,7,0,7.5604777,4.8901882,2.7320509,3.2760208,4.7152143,2.4995096,1.2053418,1.7415817,0,0,0.97907847,5,0,-0.76203018,-0.48572063,0.12854123,1.9484086,-0.80969578,-0.30288899,0.13059182,2.0387294,-0.49150917,-0.21229739,0.28664973,2.1571836,5.1734405,4.2665358,1.8622327,1.0651231,1.0088048,-1.5808352,0,4.44946,3.3941905,-0.95449424,5.6782928,14,1.2034076,1.8422301,8.1000004,3.4082839,1.9911112,5.4335589,2.170409,1.2143463,1.1793045,5,1,1,0,0.704,-0.86628002,3.2351587,1,1,6,1,1,1,0,0,0,0.94709516,-0.94709516,0.42255172,0.37793893,15.808495,15.808495,0,0,28.758026,0,11.190562,9.7106104,0,0,13.566921,0,0,33.931049,0.42628524,0.44425511,0.26349267,0.57371479,0.55574489,0.31022209,54.89452,57.20858,33.931049,73.879639,71.565575,39.948589,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.77415,0,0,0,128.77415,0,3,1,1,0,0,0.2,0.6954,25.385227,23.871145,0,50.935009,0,0,0,52.500725,0,7.5713482,3.25562,7.0856161,42.170757,50.935009,5.2434282,2.3279202,52.500725,0,0,78.940002,0.72192812,4.321928,2.1508632,6.3392239,128.77415,138.97354,5.6825762,0,0,0,64.403046,45.121613,19.249496,140.09799,114,12,46 O=[N+]([O-])c1c(O)ccc(C)n1,6-methyl-2-nitropyridin-3-ol,Chemidplus3DMolFile,3.3900001,15128-90-2,19.166758,1,1,0,0,2,0,6,0,17,1,3,11,6,31.712431,1.8654372,0,0,6,0,0,6,0,2,3,0,0,2.5185201,-2.1786435,-0.6063962,0.59638751,2.294548,-2.1268809,-0.489678,0.57440454,2.3764346,-1.97144,-0.34600395,0.78430748,2.5002379,9.1352425,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,5.8128381,3.6547005,4.1462646,5.1090608,2.9202592,1.6606836,2.2271802,0,0,0.94016534,5,0,-0.76214087,-0.47953081,0.095233306,2.0691431,-0.80972177,-0.25629959,0.073475882,2.1504264,-0.49239194,-0.18630442,0.27168038,2.2781832,5.2045889,4.4336114,2.0339665,1.2809983,1.2269906,-1.8193455,0,4.4493966,3.8485677,-0.95224363,5.7002835,14,1.2121334,1.8141941,9.090909,3.5999999,2.2145329,6.3549809,2.4149151,1.4310889,1.3951582,5,1,1,0,0.963,-1.17967,3.7013264,1,1,6,1,1,1,0,0,0,0.95555782,-0.95555782,0.41835245,0.37459192,31.616989,29.408449,0,6.6995511,8.458519,0,11.190562,9.7106104,0,0,13.566921,0,0,33.931049,0.62941521,0.39568079,0.23468271,0.37058479,0.60431921,0.13590208,91.002518,57.20858,33.931049,53.580132,87.374069,19.649082,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,144.58266,0,0,0,144.58266,0,3,1,1,0,0,0.18181819,1.0038199,25.385227,23.871145,0,50.935009,2.7567475,0,0,35.286369,0,40.897362,3.72932,7.0856161,42.170757,50.935009,8.0001755,2.3279202,35.286369,0,33.326015,78.940002,0.68403846,4.4594316,2.2397416,6.6242061,144.58266,157.50101,5.6825762,0,0,0,80.21154,45.121613,19.249496,154.125,148,14,52 O=C(OC=C)c1ccc(C(C)(C)C)cc1,Vinyl 4-(1 1-dimethylethyl)benzoate,NIST2DMolFile,4.5700002,15484-80-7,35.152687,0,0,1,1,1,0,6,0,31,0,1,15,12,39.474369,1.2733668,0,0,13,0,0,16,0,0,2,0,0,2.3749835,-2.6310976,-0.40432322,0.43210021,2.5769813,-2.5359461,-0.33404648,0.50302088,2.6787953,-2.369046,-0.2315138,0.60686159,2.8451812,20.365313,1,0.06666667,6,31,2,15,2,4,0.26666668,23,0,11.474691,9.4103546,8.5938578,9.7675848,6.9477072,4.8735662,4.2296157,5.4621086,0,0,0.7275393,9,0,-0.79219401,-0.36363152,-0.073162831,2.4306812,-0.80212677,-0.26386139,-0.00048874656,2.5434654,-0.52149093,-0.16955951,0.096125551,2.6969726,2.2347667,3.689229,3.689229,4.5055294,4.5055294,-4.3746643,0,5.0820746,6.1004276,0,14,14,1,0,13.066667,5.3650794,3.8109641,9.7305098,3.9029431,2.719521,2.5318418,2,0,1,0,3.5880001,-3.9576399,6.1424818,1,1,6,1,1,3,0,0,0,0.56044203,-0.56044203,0.5354377,0.48289108,149.25079,2.2085397,22.058474,0,0,0,14.708499,33.825527,0,0,0,0,16.070677,0,0.87074226,0.20954007,0.067489117,0.12925774,0.79045993,0.061768621,207.34332,49.896206,16.070677,30.779177,188.2263,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,238.12251,0,0,0,238.12251,0,5,1,1,0,0,0.86666667,3.2844,0,7.7454643,10.999887,0,30.233366,0,0,90.273773,0,132.07884,6.0754499,34.862103,0,0,6.37115,0,90.273773,7.7454643,132.07884,26.299999,0.56650949,4.9068904,2.9499145,7.4797368,238.12251,258.59906,13.566921,0,0,0,207.34332,17.212255,13.566921,204.269,394,20,72 O=C(OCCCCCCCC)CC#N,Aceticacid cyano- octyl ester (7CI 8CI 9CI),Name2DMolFile,3.9000001,15666-97-4,34.733067,1,0,0,1,2,0,0,0,33,0,2,14,9,45.700634,1.3848678,0,0,11,0,0,19,0,1,2,0,0,2.9828153,-2.6923795,-0.32821774,0.17442037,2.6324012,-2.5551884,-0.19868805,0.24368177,2.7889409,-2.4435844,-0.046526618,0.29313552,2.8811002,24.304934,8,0.61538464,0,32,1,13,8,10,0.76923078,30,1,10.648418,8.9205647,7.6568542,7.9413114,6.8080606,5.334744,4.4142137,4.615355,0,0,0.74407673,12,0,-0.80180532,-0.39131528,-0.038239948,2.4150987,-0.84533411,-0.27374503,0.01513711,2.5319417,-0.53180641,-0.14691204,0.047249608,2.626487,3.9635091,4.652586,4.652586,3.3639379,3.3639379,-3.1769519,0,2.0537152,5.6264601,-1.3779794e-006,12.860757,14,1.00002,8.2150331e-007,14,11.076923,11,11.681192,9.1026993,8.9345798,7.5950274,3,0,1,0,2.8,-3.36308,5.8349438,0,1,0,1,0,9,0,0,0,0.7589367,-0.7589367,0.37869069,0.39602408,124.25941,20.299505,0,22.058474,15.808495,14.708499,0,45.216946,0,0,17.742489,0,13.566921,2.503756,0.79827595,0.14641058,0.06958583,0.20172402,0.85358942,0.13213819,184.35989,33.813168,16.070677,46.587669,197.13438,30.516994,0.5,1,0,0,0,0,1,0,0,0,1,0,230.94756,0,0,0,230.94756,0,6,0,0,0,0,0.64285713,2.8037839,0,7.7454643,34.862103,68.587364,0,0,0,0,132.07884,33.326015,5.4565001,34.862103,31.059357,0,16.601746,0,132.07884,28.671722,33.326015,50.09,0.56466961,4.7004399,3.3585093,7.2278342,230.94756,239.39197,31.30941,0,0,0,162.12639,37.511761,31.30941,197.278,428,12,52 BrCCCCCOC(=O)C,5-Bromopentyl acetate,NIST2DMolFile,3.293,15848-22-3,25.642309,1,0,0,1,1,0,0,0,23,0,1,10,7,34.284725,1.4906402,0,1,7,0,0,13,0,0,2,0,0,2.7821934,-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 Brc1cc(CO)ccc1,(3-bromophenyl)methanol,Chemidplus3DMolFile,3.3699999,15852-73-0,20.839552,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,1,7,0,0,7,0,0,1,0,0,2.2859735,-2.2940652,-0.66254216,0.68775046,2.2600772,-2.1639619,-0.49435797,0.73814434,2.4185903,-2.0160415,-0.45853627,0.92393154,2.5530372,8.9424486,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,6.4276824,4.0165076,4.6902347,4.3256984,3.4731288,2.1749206,3.0412414,0,0,1.0667931,5,0,-0.7888068,-0.40023509,0.072882243,1.9941334,-0.77980345,-0.2458407,0.15186216,2.1778734,-0.49484092,-0.20041285,0.28294671,2.3076797,1.6140262,3.1608269,1.9453666,2.3082738,2.3082738,-2.1694481,0,3.18047,3.8783412,0,14,14,1,0,7.1111112,3.2396693,2,7.109601,3.2388868,1.9994608,2.5585768,1,1,1,0,2.2190001,-2.24629,4.1169338,0,1,6,1,1,1,0,0,0,0.26589346,-0.26589346,0.78456265,0.80924094,51.88623,0,0,0,22.058474,0,0,59.433342,0,0,0,13.566921,0,0,0.7575596,0.49678642,0.092326544,0.24244039,0.50321358,0.15011385,111.31957,73.000267,13.566921,35.625397,73.944702,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.94498,0,0,0,146.94498,0,3,0,1,0,0,0.11111111,2.2077999,25.385227,0,0,0,3.185575,3.0551045,0,70.572739,0,66.880356,4.0269799,0,25.385227,3.0551045,3.185575,0,91.498993,0,45.954094,20.23,0.7642045,4.1699252,2.1498685,6.0047355,146.94498,168.71124,0,0,0,0,133.37805,0,13.566921,187.036,88,9,40 O=C(OCCCC)CCCCCCC(=O)OCCCC,Octanedioic acid dibutyl ester,NIST2DMolFile,4.6560001,16090-77-0,51.371792,0,0,1,2,2,0,0,0,50,0,2,20,14,62.986092,1.2597219,0,0,16,0,0,30,0,0,4,0,0,3.2265589,-2.6546795,-0.22990251,0.056578733,2.6320741,-2.5518317,-0.089543298,0.123,2.7614491,-2.4153883,0.047345687,0.1057,2.8708067,38.544209,13,0.68421054,0,49,2,19,7,15,0.78947371,47,0,15.054195,13.118275,11.485281,11.639982,9.7019072,8.0151672,6.6213202,6.73071,0,0,0.75362927,17,0,-0.79402775,-0.37233341,-0.10342127,2.5364697,-0.84602773,-0.2648772,-0.037,2.6165683,-0.53371292,-0.1310312,-0.054299999,2.745213,4.8079424,7.4789095,7.4789095,3.7406752,3.7406752,-3.3979657,0,1.9101602,8.0772066,0,14,14,1,0,20,15.39,15.257618,18.194082,13.92696,13.754194,12.669414,4,0,1,0,4.566,-3.6931,8.2358494,0,1,0,1,0,13,1,0,0,1.1312015,-1.1312015,0.24032454,0.26640573,185.28485,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.80916703,0.099639274,0.099639274,0.19083296,0.9003607,0.091193683,261.0188,32.141354,32.141354,61.558353,290.43579,29.416998,0.47058824,0.8888889,0,0,0,0,1,0,0,0,1,0,322.57715,0,0,0,322.57715,0,9,0,0,0,0,0.5,4.0135999,0,15.490929,69.724205,41.852516,0,0,0,0,188.68405,66.652031,7.9436002,69.724205,0,0,0,0,188.68405,57.343445,66.652031,52.599998,0.45294255,5.2479277,3.8293023,8.2723465,322.57715,339.91779,27.133842,0,0,0,261.0188,34.424511,27.133842,286.41199,1200,19,78 O=C(OCC)C#CCCC,ethyl hex-2-ynoate,Chemidplus3DMolFile,3.7,16205-90-6,23.685516,1,0,0,1,1,0,0,0,22,0,1,10,7,29.087946,1.3221793,0,0,8,0,0,12,0,0,2,0,0,3.0071917,-2.4765646,-0.21821627,0.056333084,2.4378242,-2.3820882,-0.087301053,0.123,2.5885012,-2.2398942,0.05156149,0.1057,2.6780095,15.992484,4,0.44444445,0,21,1,9,3,5,0.55555558,19,1,7.8199911,6.4378171,5.6213202,6.112884,4.8080606,3.4646904,2.767767,3.3224618,0,0,0.73631227,8,0,-0.775994,-0.37580606,-0.10366692,1.9977076,-0.85183525,-0.26757643,-0.037,2.0685623,-0.52365899,-0.11472102,-0.054299999,2.22875,2.2422748,3.6257403,3.6257403,2.4853451,2.4853451,-2.0552649,0,2.230602,3.9551225,0,14,14,1,0,10,7.1111112,7,7.7998466,5.3748736,5.1554623,4.1923189,2,0,1,0,2.1889999,-2.6054101,4.1191683,0,1,1,1,0,4,0,0,0,0.62252879,-0.62252879,0.54602486,0.4686195,90.433891,15.808495,0,22.058474,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.82400692,0.18228281,0.091890976,0.17599311,0.81771719,0.084102139,144.10934,31.879171,16.070677,30.779177,143.00935,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.30000001,1.353008,0,7.7454643,34.862103,54.987408,0,0,0,0,37.736813,66.652031,3.9317,34.862103,0,0,34.061146,0,37.736813,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.7736359,6.2592897,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,140.18199,150,8,36 S(=O)(=O)(CC=C)c1ccccc1,Benzene (2-propenylsulfonyl)-,NIST2DMolFile,3.3099999,16212-05-8,27.01193,1,1,0,0,2,0,6,0,22,0,2,12,9,34.358891,1.5617677,0,0,9,0,0,10,0,0,2,0,1,2.4393036,-2.4454851,-0.62756389,0.71605122,2.4705515,-2.4695618,-0.53807992,0.78390592,2.4430165,-2.0832527,-0.49986199,0.85431087,2.8242917,17.40807,3,0.25,6,22,1,12,3,3,0.25,15,0,9.0270977,7.4195566,5.378315,6.5270977,5.665832,5.2055779,2.7271802,4.0236034,0,0,0.83640218,7,0,-0.88347983,-0.36058372,0.090551548,2.2199178,-0.82955122,-0.28180099,0.16445385,2.2760475,-0.43996009,-0.19454667,0.19305076,2.5126522,3.2259529,6.2596431,6.2596431,1.7330492,1.7330492,-2.2491488,1.3555028,3.7580011,4.9261556,0,14,14,1,0,10.083333,4.296875,2.7777777,8.7073393,3.6565709,2.336725,2.6532505,2,0,1,0,1.766,-2.0218,5.0412917,0,1,6,1,1,3,0,0,0,1.0290928,-1.0290928,0.41417289,0.45800442,76.833931,15.808495,31.616989,0,0,4.1846013,17.784555,0,6.5127993,0,0,0,0,32.016521,0.70780313,0.20853952,0.17328906,0.29219687,0.79146051,0.11890782,130.77222,38.529324,32.016521,53.98568,146.22858,21.969158,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,184.7579,0,0,0,184.7579,0,4,0,1,0,0,1,1.6463,0,48.171688,6.8792672,17.233564,0,1.5507339,0,105.85911,0,32.100792,4.8691802,48.171688,0,1.5507339,0,0,105.85911,17.233564,38.980061,34.139999,0.65002245,4.5849624,2.5133512,6.8617897,184.7579,205.83759,32.016521,0,0,0,146.22858,6.5127993,32.016521,182.243,197,15,56 Nc1ccc(CCCCCCCC)cc1,4-Octylaniline,DSSTox2DMolFile,5.4299998,16245-79-7,41.076241,0,0,1,2,0,0,6,0,38,1,1,15,14,42.076351,1.1072724,0,0,14,0,0,23,0,1,0,0,0,1.8793396,-2.6976092,-0.42444062,0.50837725,2.6286101,-2.534749,-0.31771994,0.62302035,2.7950275,-2.4440892,-0.30115134,0.64006507,2.8843992,24.483761,7,0.46666667,6,38,0,15,8,7,0.46666667,32,0,10.932875,9.8364992,9.2591486,9.9328747,7.3256984,6.1707025,5.8820271,6.7483482,0,0,0.67657954,12,0,-0.81358743,-0.32013506,0.042100713,2.511503,-1.3342851,-0.20305115,0.12770256,2.6584904,-0.53184789,-0.16528155,0.1291976,2.7556,0.9934535,3.8823218,1.2785614,5.2741904,5.2741904,-5.0338187,0,3.3093889,6.6281919,0,14,14,1,0,13.066667,8.1868515,6.2222223,10.634445,6.5567217,4.9180174,4.6484733,1,2,1,0,4.6589999,-5.1862202,6.7138743,1,1,6,1,1,7,0,0,0,0.12890191,-0.12890191,0.54315627,0.7788738,171.68491,6.6995511,0,0,0,0,0,79.042473,0,17.742489,0,0,0,0,1,0.22425511,0,0,0.77574486,0,229.95247,51.56802,0,0,178.38445,0,0.5,1,0,0,0,0,1,0,0,0,1,0,229.95247,0,0,0,229.95247,0,6,0,1,0,0,1,4.1717701,32.897186,0,0,0,3.185575,18.868406,0,70.572739,113.21043,36.082764,6.7934399,0,0,0,3.185575,2.7567475,235.54877,0,33.326015,26.02,0.56650949,4.9068904,3.327034,7.4286575,229.95247,269.2381,0,0,0,17.742489,212.20998,0,17.742489,205.345,482,15,64 OCC(N)C(C)C,(1)-2-Amino-3-methylbutan-1-ol,NIST2DMolFile,2.415,16369-05-4,19.37031,1,1,0,0,2,0,0,0,20,2,4,7,5,26.723206,1.3361603,0,0,5,0,0,13,0,1,1,0,0,3.1442082,-2.6760879,-0.29921225,0.39762691,2.6267607,-2.8117418,-0.24369229,0.43634656,2.6295488,-2.4260151,-0.21262826,0.4564783,2.8723118,13.551691,2,0.33333334,0,19,0,6,4,2,0.33333334,19,0,5.8618073,4.8863711,3.8618073,3.8618073,3.1807392,2.5458434,1.8962822,1.8962822,1,1,0.76604795,4,0,-0.8305496,-0.25993341,0.015411073,2.2271516,-1.3636565,-0.2128671,0.035982519,2.2249563,-0.52938998,-0.15345666,0.068162203,2.4400117,3.3628182,3.34921,1.2568744,-2.2244344,0.22784299,-0.24711801,0,0,2.9537866,0.99648178,14,4.5478525,1.0236648,3.3682132,7,3.0612245,2.6666667,7,3.0612245,2.6666667,3.0612245,2,3,1,0,0.114,0.18989,2.9763336,0,1,0,1,0,2,0,0,0,0.34894976,-0.34894976,0.57581872,0.62704331,61.02544,0,6.6995511,0,22.058474,0,0,0,0,17.742489,0,13.566921,0,0,0.70580107,0.25855699,0.11203732,0.29419893,0.74144298,0.18216161,85.467476,31.30941,13.566921,35.625397,89.783463,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,121.09287,0,0,0,121.09287,0,2,0,0,0,0,0.2857143,-0.037999999,58.282413,0,3.9819686,20.926258,4.4107962,0,0,0,0,66.652031,2.9899199,0,25.385227,4.4107962,3.9819686,32.897186,0,20.926258,66.652031,46.25,0.80309099,3.5849626,1.8841729,5.2511854,121.09287,117.56574,0,0,0,0,89.783463,0,31.30941,103.165,46,6,26 OCCNCCC,Ethanol 2-(propylamino)-,NIST2DMolFile,1.316,16369-21-4,19.37031,1,0,0,1,2,0,0,0,20,2,4,7,5,26.723206,1.3361603,0,0,5,0,0,13,0,1,1,0,0,2.4474728,-2.6103411,-0.39746192,0.45337731,2.5232961,-2.7484252,-0.38268569,0.42771915,2.5403023,-2.3426995,-0.293872,0.53934157,2.7828312,14.871691,4,0.66666669,0,19,0,6,6,4,0.66666669,19,0,5.5355339,4.7756405,3.8284271,3.8284271,3.4142137,2.7304413,1.7071068,1.7071068,0,0,0.7497896,6,0,-0.84663242,-0.30192918,0.047504172,2.1078653,-1.1532079,-0.25667331,-0.012618804,2.0946574,-0.52285284,-0.17497413,0.10749223,2.3273823,3.4136539,3.1083262,1.5244859,-2.1411719,0.27461416,-0.2889899,0,0,2.9537866,0.99627137,14,4.5731726,1.0248755,3.3335819,7,6,6,7,6,6,6,2,2,1,0,0.16,0.31608,3.0526021,0,1,0,1,0,4,0,0,0,0.43409631,-0.43409631,0.46259397,0.50406325,45.216946,20.299505,20.299505,0,22.058474,0,0,0,0,0,0,19.249496,0,0,0.67505747,0.15142308,0.15142308,0.32494253,0.8485769,0.17351945,85.815956,19.249496,19.249496,41.307972,107.87443,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,127.12392,0,0,0,127.12392,0,3,0,0,0,0,1,-0.0217,43.395977,0,0,57.805416,0,0,0,0,18.868406,33.326015,3.0246501,0,25.385227,18.01075,0,0,18.868406,57.805416,33.326015,32.259998,0.80309099,3.5849626,2.398303,5.1689868,127.12392,120.11503,0,0,0,0,107.87443,0,19.249496,103.165,56,4,22 N#CC/C=C/C,3-Pentenenitrile (E)- (8CI),NIST3DMolFile,2.0469999,16529-66-1,14.567551,1,1,0,0,1,0,0,0,13,0,1,6,4,16.844591,1.2957377,0,0,5,0,0,7,0,1,0,0,0,2.4286468,-2.2687399,-0.5054878,0.40716752,2.2472527,-2.1192193,-0.39120808,0.48944974,2.3898249,-2.0063527,-0.23259701,0.65509641,2.5107262,8.3124495,1,0.2,0,12,1,5,2,2,0.40000001,10,1,4.8284273,3.809021,3.3618073,3.8284271,2.9142137,1.8960921,1.6724852,2.2071068,0,0,0.67033398,5,0,-0.7664398,-0.35701793,0.063515924,1.7673018,-0.59891814,-0.23313706,0.15170458,1.9030269,-0.47848234,-0.17131558,0.18205671,2.019362,1.8501571,2.31429,2.31429,1.293332,1.293332,-1.1248786,0,1.791446,2.5047367,0,14,14,1,0,6,5,5.3333335,3.8182549,2.8295984,2.6687086,1.8006881,1,0,1,0,0.63599998,-0.98991001,2.6916463,0,1,1,1,0,2,0,0,0,0.23936944,-0.23936944,0.54743379,0.81678516,29.408449,20.299505,15.808495,0,0,0,0,31.616989,0,0,17.742489,0,0,0,1,0.42967641,0,0,0.57032359,0,114.87593,49.359478,0,0,65.516449,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,114.87593,0,0,0,114.87593,0,3,0,0,0,0,0,1.476184,0,0,0,47.661102,0,0,0,35.286369,18.868406,33.326015,2.5044,0,31.059357,0,16.601746,0,54.154774,0,33.326015,23.790001,0.85240519,3.321928,2.1492555,4.7043028,114.87593,110.48521,17.742489,0,0,0,76.833931,20.299505,17.742489,81.117996,35,3,18 Brc1ccc(CC#N)cc1,Acetonitrile (p-bromophenyl)-,NIST2DMolFile,3.5999999,16532-79-9,22.230759,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,1,8,0,0,6,0,1,0,0,0,2.1749735,-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 Clc1c([N+](=O)[O-])cc(C=O)cc1,Benzaldehyde 4-chloro-3-nitro-,NIST2DMolFile,4.1900001,16588-34-4,20.673172,1,1,0,0,1,0,6,0,16,0,1,12,8,31.593628,1.9746017,0,0,7,1,0,4,0,1,3,0,0,2.5108447,-2.1174576,-0.59038866,0.63698041,2.2437215,-2.0569339,-0.39008275,0.82692486,2.360708,-1.8555073,-0.3673909,0.86046624,2.5032713,7.0068278,2,0.16666667,6,16,2,12,1,2,0.16666667,8,0,9.1378279,6.615253,3.809401,4.5604777,5.6470656,3.4181132,2.0267091,2.8745749,0,0,0.99452966,6,0,-0.706406,-0.41829142,0.060783278,2.0454454,-0.80961698,-0.17249291,0.26143277,2.1674385,-0.49091992,-0.1414288,0.30813873,2.3115327,4.7089825,2.9886889,2.9886889,2.733288,2.733288,-3.0189836,0,5.4055395,4.3341994,0,14,14,1,0,10.083333,4.296875,2.4930749,7.718905,3.2007866,1.817471,2.0588806,4,0,1,0,2.395,-2.9155099,4.3262272,1,1,6,1,1,2,0,0,0,0.87553465,-0.87553465,0.3408097,0.32339317,33.825527,19.836529,4.5197463,0,22.058474,6.6995511,0,0,29.581947,0,0,0,47.497971,0,0.53508037,0.4699429,0.2895869,0.4649196,0.53005707,0.17533271,87.763748,77.079918,47.497971,76.255997,86.939827,28.758026,0.5,1,0,0,0,0,1,0,0,0,1,0,164.01974,0,0,0,164.01974,0,3,1,1,0,0,0,2.0606999,0,7.0856161,20.14522,50.935009,27.047791,0,3.5006065,52.929554,0,41.905392,4.34939,30.947832,0,50.935009,6.6861815,2.7567475,52.929554,0,59.293865,62.889999,0.65002245,4.5849624,2.4315839,6.8728976,164.01974,182.53252,13.566921,0,0,0,94.463303,55.989521,13.566921,185.56599,193,16,56 O=C(OCC)C#CCCCC,ethyl hept-2-ynoate,Chemidplus3DMolFile,4.1100001,16930-95-3,26.779102,1,0,0,1,1,0,0,0,25,0,1,11,8,32.264111,1.2905644,0,0,9,0,0,14,0,0,2,0,0,3.0015676,-2.5613668,-0.21821612,0.056333084,2.5118549,-2.4050269,-0.087300971,0.123,2.6711197,-2.3192058,0.05156149,0.1057,2.7563477,18.178898,5,0.5,0,24,1,10,4,6,0.60000002,22,1,8.5270977,7.1449237,6.3284273,6.8199911,5.3080606,3.9646904,3.267767,3.8224618,0,0,0.72783881,9,0,-0.78907794,-0.37573203,-0.10366692,2.1034594,-0.85184073,-0.26740843,-0.037,2.2015665,-0.52871168,-0.11470144,-0.054299999,2.3314602,2.2421536,3.6728544,3.6728544,3.0004621,3.0004621,-2.5808525,0,2.230602,4.4095082,0,14,14,1,0,11,8.1000004,7.9012346,8.7977037,6.3178759,6.0255847,5.0529819,2,0,1,0,2.631,-3.12063,4.5849504,0,1,1,1,0,5,0,0,0,0.62252879,-0.62252879,0.54602486,0.4686195,106.24239,15.808495,0,22.058474,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.83859646,0.16717184,0.084273353,0.16140355,0.83282816,0.077130198,159.91785,31.879171,16.070677,30.779177,158.81786,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.69702,0,0,0,190.69702,0,5,0,0,0,0,0.27272728,1.743108,0,7.7454643,34.862103,54.987408,0,0,0,0,56.605217,66.652031,4.3934002,34.862103,0,0,34.061146,0,56.605217,28.671722,66.652031,26.299999,0.64681429,4.321928,2.9434087,6.5337758,190.69702,192.48355,13.566921,0,0,0,159.91785,17.212255,13.566921,154.209,202,9,40 S=C=NCc1c2c(ccc1)cccc2,1-Naphthalenemethyl isothiocyanate,NIST2DMolFile,6.0560002,17112-82-2,31.121138,0,0,1,1,2,0,10,0,23,0,2,14,11,32.49305,1.4127413,0,0,12,0,0,9,0,1,0,0,1,1.8990813,-2.2912183,-0.60764021,0.6606217,2.2686768,-2.0974939,-0.49624339,0.77357006,2.4611099,-1.9800743,-0.42140386,0.82620382,2.591732,12.298863,2,0.13333334,11,24,2,15,2,2,0.13333334,11,0,9.8031187,8.420517,6.7485585,8.0960121,6.9150147,4.8271275,3.6749206,5.2079082,0,0,0.76945871,8,0,-0.75506115,-0.38540548,0.075921156,2.265537,-0.63496155,-0.25473669,0.16245934,2.4636567,-0.45858499,-0.17298318,0.24227589,2.5999095,3.1706181,2.7079604,2.7079604,3.4964559,3.4964564,-3.914454,0,6.6671982,5.9723473,1.3584679e-006,14,12.86695,1.0000197,8.0987121e-007,10.515555,5.1855955,2.5344,7.6497684,3.6703353,1.7563518,2.0055153,1,0,1,0,4.5409999,-4.3903899,6.2414355,0,1,12,1,2,2,0,0,0,0.32434291,-0.32434291,0.49575037,0.72832668,2.2085397,0,0,51.684017,0,0,0,115.07654,22.275568,0,0,5.6825762,0,0,0.97114378,0.72633266,0.028856222,0.028856222,0.27366737,0,191.24466,143.03468,5.6825762,5.6825762,53.892555,0,0.5,1,0,0,0,0,1,0,0,0,1,0,196.92725,0,0,0,196.92725,0,4,1,2,0,0,0,3.7090001,0,13.945737,0,0,3.185575,16.78553,0,128.64822,0,63.631607,6.2884002,0,16.78553,0,3.185575,5.1459289,141.94186,13.945737,45.192028,44.450001,0.61744827,4.9068904,2.7239134,7.3051434,196.92725,247.19325,37.067089,0,0,0,137.58459,22.275568,37.067089,199.27699,303,19,68 O=C(N)c1c(C#N)cccc1,2-cyanobenzamide,Chemidplus3DMolFile,2.6800001,17174-98-0,21.082758,1,1,0,0,2,0,6,0,17,1,3,11,6,27.977093,1.6457114,0,0,8,0,0,6,0,2,1,0,0,2.4950938,-2.1831379,-0.64499474,0.68556511,2.2024915,-2.4589646,-0.55851918,0.73144031,2.2631724,-1.8656381,-0.47320703,0.84618211,2.5132389,7.517242,1,0.090909094,6,17,1,11,0,2,0.18181819,9,1,8.2675848,5.7422132,4.309401,5.2675848,5.2532187,3.0437562,2.3273504,3.3914115,0,0,0.8005439,5,0,-0.8167603,-0.4516395,0.10889636,2.0224583,-1.3703328,-0.3372342,0.18145712,2.0869448,-0.42879197,-0.21170507,0.25280678,2.3165479,3.7107396,6.7221885,2.0006325,1.1825637,1.1825637,-1.903939,0,5.5413909,4.2041068,0,14,14,1,0,9.090909,4.1326532,2.2145329,5.2396874,2.2300687,1.1249747,1.0622603,3,2,1,0,0.50700003,-1.9879301,4.1990576,0,1,6,1,1,2,0,0,0,0.55688244,-0.55688244,0.53405637,0.47337523,63.233978,4.4170794,20.299505,0,0,12.949531,0,0,0,17.742489,17.742489,0,13.566921,0,0.82316709,0.32711735,0.090475097,0.17683294,0.67288262,0.086357847,123.43554,49.051899,13.566921,26.516451,100.90009,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,149.952,0,0,0,149.952,0,3,0,1,0,0,0.81818181,0.657184,32.897186,5.2587838,0,47.661102,30.233366,0,0,70.572739,0,0,3.96749,23.862217,31.059357,0,22.972897,32.897186,70.572739,5.2587838,0,66.879997,0.68403846,4.4594316,2.2482128,6.6247077,149.952,175.00726,31.30941,0,0,17.742489,67.651054,33.249039,49.051899,146.149,150,14,50 BrC(C(=O)C(Br)(C)C)(C)C,2 4-Dibromo-2 4-dimethyl-3-pentanone,NIH3DMolFile,3.513,17346-16-6,27.223516,1,1,0,0,1,0,0,0,22,0,1,10,8,33.436462,1.5198392,0,2,7,0,0,12,0,0,1,0,0,4.2641311,-2.5718637,0.024703562,0.024703562,2.6319351,-2.6223297,0.123,0.123,2.6328409,-2.3154054,0.1057,0.1057,2.9138472,16.656485,2,0.22222222,0,21,1,9,4,2,0.22222222,20,0,8.5773506,9.8361702,5.5,5.5773501,4.1547008,4.6680851,2.5,2.5773504,0,0,1.2455856,4,0,-0.74378204,-0.13529643,-0.13529643,2.2850349,-0.91225588,-0.037,-0.037,2.3574891,-0.50892681,-0.054299999,-0.054299999,2.5703969,2.2417572,3.0227447,3.0227447,3.144402,3.144402,-2.916523,0,0.68984723,4.6534085,0,14,14,1,0,10,2.5599999,3.1111112,14.628612,3.908649,4.9166274,5.7178106,1,0,1,0,3.1029999,-3.4177899,4.9401789,1,1,0,1,0,2,0,0,0,0.44434747,-0.44434747,0.37929404,0.66247582,117.6338,0,0,8.458519,0,0,0,0,87.249695,0,0,0,13.566921,0,0.94020987,0.44430432,0.059790157,0.059790157,0.55569571,0,213.34201,100.81662,13.566921,13.566921,126.09232,0,0.5,1,0,0,0,0,1,0,0,0,1,0,226.90894,0,0,0,226.90894,0,2,1,0,0,0,0,2.9024999,0,5.6876111,23.862217,0,0,0,0,0,0,225.21225,5.1019001,23.862217,0,0,0,0,0,5.6876111,225.21225,17.07,0.68007702,4.1699252,1.9655962,6.361455,226.90894,208.64403,13.566921,0,0,0,204.8835,8.458519,13.566921,271.98001,111,12,48 O=C(OCCCCCCCCCC)CC#N,decyl 2-cyanoacetate,Chemidplus3DMolFile,4.6999998,17686-43-0,40.920238,0,0,1,2,2,0,0,0,39,0,2,16,11,51.983044,1.3328986,0,0,13,0,0,23,0,1,2,0,0,2.9833384,-2.7151675,-0.32821774,0.17442037,2.6506164,-2.5651343,-0.19868805,0.24368177,2.8146372,-2.4640682,-0.046526618,0.29313552,2.9020708,28.677761,10,0.66666669,0,38,1,15,10,12,0.80000001,36,1,12.062632,10.334778,9.0710678,9.355525,7.8080606,6.334744,5.4142137,5.615355,0,0,0.73123622,14,0,-0.80270982,-0.38809022,-0.038239975,2.5096352,-0.84533483,-0.27074885,0.0151371,2.6378813,-0.53346497,-0.14690059,0.04582445,2.7220428,3.963505,4.7883425,4.7883425,4.382822,4.382822,-4.220015,0,2.0537152,6.5352311,-1.3780218e-006,12.860744,14,1.00002,8.2152854e-007,16,13.066667,13,13.678275,11.045362,10.896275,9.4425945,3,0,1,0,3.684,-4.3935199,6.7654171,0,1,0,1,0,11,1,0,0,0.7589367,-0.7589367,0.37869069,0.39602408,155.8764,20.299505,0,22.058474,15.808495,14.708499,0,76.833931,0,0,17.742489,0,13.566921,2.503756,0.82256681,0.12878039,0.061206575,0.17743321,0.87121958,0.11622664,215.97688,33.813168,16.070677,46.587669,228.75137,30.516994,0.5,1,0,0,0,0,1,0,0,0,1,0,262.56454,0,0,0,262.56454,0,7,0,0,0,0,0.6875,3.5839839,0,7.7454643,34.862103,68.587364,0,0,0,0,169.81564,33.326015,6.3799,34.862103,31.059357,0,16.601746,0,169.81564,28.671722,33.326015,50.09,0.521222,4.9068904,3.5803185,7.6125555,262.56454,276.44693,31.30941,0,0,0,193.74338,37.511761,31.30941,225.332,647,14,60 BrCCCCCCCC(=O)O,Caprylicacid h-bromo- (4CI),NIST2DMolFile,4.323,17696-11-6,28.735895,1,0,0,1,2,0,0,0,26,2,4,11,8,37.608074,1.4464644,0,1,8,0,0,15,0,0,2,0,0,2.8027201,-2.6708977,-0.36001378,0.31100386,2.6256011,-2.5314085,-0.27668968,0.50591832,2.7730863,-2.4227042,-0.16735956,0.59413755,2.8768315,18.646105,7,0.69999999,0,25,1,10,8,7,0.69999999,24,0,8.5270977,8.2691708,5.4497476,5.5270977,5.2700558,5.1700144,3.3535533,3.4082482,0,0,1.0280573,9,0,-0.797158,-0.3509675,0.017668037,2.3320622,-0.87253666,-0.20760702,0.17147775,2.4579186,-0.53085512,-0.17265631,0.23553766,2.5574551,2.6219571,5.4169364,2.6094954,2.416034,2.4955478,-2.1289809,0,0.95450449,4.723434,-0.990291,4.9914131,14,1.0561817,2.7630441,11,8.1000004,10,12.606469,9.4167204,11.773034,10.791963,2,1,1,0,2.8529999,-2.1975801,4.9707742,1,1,0,1,0,7,0,0,0,0.49169523,-0.49169523,0.61311722,0.53203124,79.042473,31.660658,0,0,0,0,14.708499,0,43.624847,13.566921,0,0,13.566921,0,0.85586292,0.36070028,0.069158889,0.1441371,0.63929969,0.07497821,167.8949,70.75869,13.566921,28.275419,125.41163,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,196.17032,0,0,0,196.17032,0,5,1,0,0,0,0,2.8065,0,7.7454643,23.862217,44.123161,0,0,0,0,113.21043,45.954094,4.9131799,23.862217,0,25.385227,0,0,113.21043,26.483398,45.954094,37.299999,0.64681429,4.321928,3.0183716,6.5160789,196.17032,202.31363,0,0,0,0,154.32797,14.708499,27.133842,223.11,212,8,40 O=C(Oc1ccccc1)c1ccc(O)cc1,Phenyl 4-hydroxybenzoate,NIST2DMolFile,4.3699999,17696-62-7,31.95393,1,1,0,0,2,0,12,0,26,1,3,16,12,36.131546,1.3896749,0,0,13,0,0,10,0,0,3,0,0,1.7299448,-2.2054756,-0.64281064,0.7038188,2.2143397,-2.156445,-0.53807992,0.80591482,2.353698,-1.8927878,-0.49986199,0.85431087,2.5207117,13.80607,2,0.11764706,12,27,1,17,0,3,0.17647059,14,0,11.380469,8.4598627,7.1961522,8.6733618,7.7540202,4.8180299,3.9820509,5.7828231,0,0,0.79220682,10,0,-0.7652992,-0.44515699,0.08299651,2.1813688,-0.89845699,-0.32182801,0.16445385,2.3210547,-0.42954057,-0.21605732,0.19305076,2.47384,3.0470142,5.660387,3.6962597,3.1802969,3.1466575,-3.420747,0,7.6488824,6.1156797,-0.15102485,7.7498465,14,1.5287993,0.097607285,12.456747,6.0743804,3.7692308,8.4477739,4.0011735,2.4287112,2.1125631,3,1,1,0,3.1930001,-3.1369901,6.1085043,0,1,12,1,2,2,0,0,0,0.72138751,-0.72138751,0.41589957,0.37795147,142.27646,2.2085397,16.917038,0,0,0,14.708499,0,0,0,13.566921,0,16.070677,0,0.85040361,0.14404796,0.078108497,0.14959639,0.85595202,0.071487889,174.96895,29.637598,16.070677,30.779177,176.11053,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,205.74812,0,0,0,205.74812,0,5,0,2,0,0,0.8125,2.6113999,36.385113,7.7454643,0,0,27.047791,0,0,158.78867,0,10.486856,5.9507298,23.862217,36.385113,0,13.672431,0,158.78867,7.7454643,0,46.529999,0.56510133,5.0874629,3.0498993,7.6694798,205.74812,257.68521,13.566921,0,0,0,161.40202,17.212255,27.133842,214.22,477,20,78 O=C(OC(C)C)/C=C/C,propan-2-yl but-2-enoate,Chemidplus3DMolFile,2.2179999,18060-77-0,21.925516,1,1,0,0,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.1961176,-2.497503,-0.29974002,0.20271756,2.485487,-2.4952939,-0.19799814,0.26533201,2.5084248,-2.2700064,-0.090013824,0.3020032,2.7125361,15.992484,2,0.25,0,20,2,8,2,3,0.375,18,0,7.276021,6.0485473,5.2320509,5.5689139,4.1639023,2.9980099,2.3540592,2.7700555,0,0,0.74680591,6,0,-0.76986092,-0.33005437,-0.068243355,2.0550044,-0.84452397,-0.24150649,0.00015368123,2.0947316,-0.52200645,-0.1418699,0.021682365,2.280623,2.4516263,3.6354477,3.6354477,1.7044903,1.7044903,-1.5123492,0,1.8565495,3.6203427,0,14,14,1,0,9,4.8395061,5.8775511,7.2997561,3.809427,4.4933958,3.0897653,2,0,1,0,1.632,-1.4797601,3.7037885,0,1,1,1,0,2,0,0,0,0.58008349,-0.58008349,0.50942028,0.51816666,88.225349,15.808495,8.458519,0,0,14.708499,0,15.808495,0,0,0,0,13.566921,2.503756,0.80651766,0.20039706,0.10102259,0.19348234,0.79960293,0.092459746,128.30086,31.879171,16.070677,30.779177,127.20086,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.66666669,1.5141,0,7.7454643,41.330753,0,0,0,0,35.286369,0,99.978043,3.6041999,34.862103,0,0,6.4686494,0,35.286369,7.7454643,99.978043,26.299999,0.71696228,4,2.4313922,5.9750462,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,128.17099,102,7,34 O=C(OC)c1ccc(NC)cc1,Methyl 4-methylaminobenzoate,NIST2DMolFile,3.3099999,18358-63-9,25.878723,1,1,0,0,1,0,6,0,23,1,2,12,8,35.458851,1.5416893,0,0,9,0,0,11,0,1,2,0,0,2.2855363,-2.3535526,-0.51051968,0.49079168,2.2670927,-2.3928449,-0.34502825,0.62085044,2.3581638,-2.0239723,-0.3154588,0.63424659,2.5907354,15.559277,2,0.16666667,6,23,1,12,1,3,0.25,16,0,8.9746914,7.1258979,5.809401,6.5604777,5.7743869,3.6378639,2.0713673,2.9663265,0,0,0.78268313,8,0,-0.83126312,-0.40651101,0.01905526,2.1401041,-0.98133898,-0.24183843,0.12361603,2.2437079,-0.48260728,-0.18707202,0.1265388,2.4352939,3.4207916,5.6473746,4.2358894,1.5255481,1.5255481,-1.9067384,0,4.4769011,4.7033896,0,14,14,1,0,10.083333,4.8888888,2.7777777,7.0966797,3.3177083,1.831356,1.9620595,3,1,1,0,1.494,-1.5630701,4.7502379,1,1,6,1,1,2,0,0,0,0.74578893,-0.74578893,0.39664766,0.39597026,63.233978,8.9080906,33.89946,35.658428,0,14.708499,0,0,0,0,5.6825762,0,16.070677,0,0.82724023,0.12209836,0.090202756,0.17275977,0.87790161,0.082557015,147.38254,21.753254,16.070677,30.779177,156.40846,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,178.16171,0,0,0,178.16171,0,4,0,1,0,0,0.83333331,1.5149,0,25.756214,10.999887,0,27.047791,68.281059,0,70.572739,0,2.7567475,4.73282,34.862103,0,0,3.185575,20.767498,70.572739,7.7454643,68.281059,38.330002,0.65002245,4.5849624,2.6851485,6.8286514,178.16171,196.89194,13.566921,0,0,5.6825762,141.69997,17.212255,19.249496,165.192,210,15,54 Cl/C(/C=O)=C\c1ccccc1,2-Propenal 2-chloro-3-phenyl- (9CI),NIST2DMolFile,4.73,18365-42-9,23.489552,1,1,0,0,1,0,6,0,18,0,1,11,9,26.87784,1.4932134,0,0,9,1,0,7,0,0,1,0,0,2.1705699,-2.1929352,-0.65642732,0.66686088,2.1523185,-2.0220783,-0.46266291,0.85561341,2.3303785,-1.8511047,-0.42756841,0.91298097,2.5013781,9.0304489,2,0.18181819,6,18,2,11,1,2,0.18181819,10,0,8.1044483,6.5835934,5.0414519,6.1044478,5.3256984,3.5793579,2.7767091,4.0412416,0,0,0.82782757,7,0,-0.75411612,-0.40219375,0.067312285,2.0083208,-0.8042075,-0.24438842,0.23494937,2.1776514,-0.40216392,-0.1913732,0.27260983,2.3348117,1.7952641,2.5811241,2.5811241,3.2793987,3.2793987,-3.0657148,0,5.1442246,4.5157585,0,14,14,1,0,9.090909,4.7928996,3.2653062,6.9472961,3.5529041,2.3550501,2.2439163,1,0,1,0,3.148,-2.7276399,4.7043381,1,1,7,1,1,2,0,0,0,0.36099905,-0.36099905,0.68002683,0.7817235,97.059509,4.5197463,0,0,22.058474,0,0,0,29.581947,0,0,0,13.566921,0,0.78640133,0.25870705,0.081342995,0.21359867,0.74129295,0.13225567,131.16119,43.148869,13.566921,35.625397,123.63773,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,166.78659,0,0,0,166.78659,0,4,1,1,0,0,1,2.4651999,0,0,44.007435,0,3.185575,3.5006065,0,88.215919,17.643185,39.148643,4.6336002,23.862217,0,0,6.6861815,0,88.215919,17.643185,59.293865,17.07,0.68403846,4.4594316,2.5838199,6.5752826,166.78659,192.73457,13.566921,0,0,0,131.16119,22.058474,13.566921,166.60699,168,11,48 Clc1nc(C)ccc1,6-Chloro-2-methylpyridine,DSSTox2DMolFile,2.52,18368-63-3,17.840757,1,1,0,0,1,0,6,0,14,0,1,8,6,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.3050578,-2.2204871,-0.50234592,0.51960295,2.2036021,-2.1118715,-0.34835172,0.67912561,2.3268187,-1.9565771,-0.28663692,0.75663584,2.48226,8.299242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.313158,3.7320509,4.276021,3.7876937,2.7581773,1.7440169,2.3938468,0,0,0.85296732,4,0,-0.74035531,-0.35456306,0.010173447,1.8932494,-0.71806526,-0.19693339,0.18872492,2.0395188,-0.47981852,-0.137897,0.27053344,2.1871188,2.3061557,1.6054285,1.6054285,2.0750604,2.0756857,-2.1441615,0,3.2998805,3.3964555,0.001501441,14,9.8228388,1.0113254,0.00089577882,6.125,2.52,1.8,5.2538371,2.1077666,1.4725032,1.3842328,1,0,1,0,1.9299999,-1.48568,3.525111,0,1,6,1,1,0,0,0,0,0.29960629,-0.29960629,0.4603667,0.79523182,47.425484,36.108002,9.0107584,0,0,0,0,0,29.581947,0,0,5.6825762,0,0,0.95553845,0.27591631,0.044461552,0.044461552,0.72408366,0,122.12619,35.264523,5.6825762,5.6825762,92.544243,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,127.80877,0,0,0,127.80877,0,3,0,1,0,0,0.5,2.0434201,0,16.78553,0,0,2.7567475,0,3.0717793,52.929554,0,72.474655,3.3984001,0,16.78553,0,5.8285265,0,52.929554,0,72.474655,12.89,0.8112781,4,1.892153,5.6637831,127.80877,142.47438,5.6825762,0,0,0,113.11543,9.0107584,5.6825762,127.574,61,7,36 OC/C=C/CCCCC,2-Octen-1-ol (2E)-,NIST2DMolFile,3.365,18409-17-1,25.550688,1,0,0,1,1,0,0,0,25,1,2,9,8,28.096405,1.1238562,0,0,8,0,0,16,0,0,1,0,0,2.6111598,-2.632256,-0.54669815,0.61063147,2.5643919,-2.4620121,-0.46326298,0.57123554,2.7364221,-2.3792074,-0.42452633,0.73271674,2.8201072,17.491312,5,0.625,0,24,1,8,5,5,0.625,23,0,6.9497476,6.1374478,5.6902347,5.9497476,4.4142137,3.6731644,3.3569367,3.7071068,0,0,0.68640929,8,0,-0.79949671,-0.33898705,0.068946488,2.2401502,-0.87302274,-0.23143657,-0.00031520971,2.3809144,-0.53103983,-0.18415044,0.17257227,2.4689507,1.3183405,2.7543631,1.5921571,2.9705999,2.9705999,-2.2115216,0,0.69314688,3.9082513,0,14,14,1,0,9,8,8,8.1811314,7.1757064,7.083734,6.5228224,1,1,1,0,2.1670001,-2.2755101,4.0834794,0,1,1,1,0,5,0,0,0,0.24330658,-0.24330658,0.85501432,0.88445276,108.45092,0,0,0,22.058474,0,0,15.808495,0,0,0,13.566921,0,0,0.77718085,0.18372862,0.084854342,0.22281913,0.81627136,0.13796479,124.25941,29.375416,13.566921,35.625397,130.5094,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,0,0,0,0,0,2.1152,25.385227,0,0,20.926258,0,0,0,35.286369,75.473625,33.326015,4.0367799,0,25.385227,0,0,0,110.75999,20.926258,33.326015,20.23,0.71696228,4,2.7942088,5.9168892,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,128.215,120,6,30 Clc1c([N+](=O)[O-])c(Cl)cc(Cl)c1,Benzene 1 3 5-trichloro-2-nitro-,DSSTox2DMolFile,4.4299998,18708-70-8,21.137587,0,0,1,1,0,0,6,0,14,0,0,12,10,29.038307,2.0741646,0,0,6,3,0,2,0,1,2,0,0,2.6456125,-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,-0.078923531,0.41955373,2.2644877,3.5857689,0.94750488,0.94750488,4.2385144,4.2385144,-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 O=C/C=C/CCCC,2-Heptenal (2E)-,DougDB3DMolFile,4.0500002,18829-55-5,21.123516,1,0,0,1,1,0,0,0,20,0,1,8,6,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.5645626,-2.5860314,-0.42399016,0.41693249,2.5210221,-2.4148188,-0.33042526,0.49553287,2.691947,-2.3341026,-0.26925549,0.52949762,2.7765853,14.076484,4,0.5714286,0,19,2,7,4,4,0.5714286,17,0,6.2426405,5.2616196,4.8533711,5.2426405,3.9142137,3.017724,2.7820218,3.2071068,0,0,0.69128907,7,0,-0.79527086,-0.31355268,0.0050329538,2.108803,-0.80509448,-0.22062245,0.086238347,2.2493098,-0.52872622,-0.15802932,0.10067065,2.3439488,1.6468009,2.5028036,2.5028036,2.7099915,2.7099915,-2.0418878,0,1.6113265,3.4073195,0,14,14,1,0,8,7,7.1999998,6.2972159,5.2939663,5.2558231,4.1671562,1,0,1,0,2.174,-1.99538,3.5833828,1,1,1,1,0,4,0,0,0,0.30590656,-0.30590656,0.76467764,0.92562366,92.642426,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.75273246,0.20388788,0.094164819,0.24726753,0.79611212,0.15310271,108.45092,29.375416,13.566921,35.625397,114.7009,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,4,1,0,0,0,1,1.9317,0,0,44.007435,0,0,0,0,35.286369,56.605217,33.326015,3.4728999,23.862217,0,0,0,0,91.891586,0,53.471233,17.07,0.75787848,3.8073549,2.6100054,5.5676222,144.07632,144.76721,13.566921,0,0,0,108.45092,22.058474,13.566921,112.172,84,5,26 O=C/C=C/CCCCCC,2-Nonenal (E)- (8CI),NIST3DMolFile,4.5999999,18829-56-6,27.310688,1,0,0,1,1,0,0,0,26,0,1,10,8,29.682108,1.1416196,0,0,9,0,0,16,0,0,1,0,0,2.6630898,-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,-0.3132214,0.0050283009,2.2893717,-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(OC)C#CCCC,methyl hex-2-ynoate,Chemidplus3DMolFile,3.76,18937-79-6,20.59193,1,1,0,0,1,0,0,0,19,0,1,9,6,25.839857,1.3599925,0,0,7,0,0,10,0,0,2,0,0,2.9274349,-2.4763303,-0.23575999,0.052991696,2.4372683,-2.3274014,-0.098237604,0.123,2.5884683,-2.2397192,0.048282575,0.1057,2.6773646,13.80607,3,0.375,0,18,1,8,3,4,0.5,16,1,7.112884,5.73071,4.9142137,5.4057775,4.3080606,2.8771567,2.0606601,2.615355,0,0,0.74680591,7,0,-0.77581412,-0.41233858,-0.10700831,1.938073,-0.85181308,-0.28228995,-0.037,2.0256217,-0.52333397,-0.11612052,-0.054299999,2.1717372,2.2246432,3.5871887,3.5871887,2.2273014,2.2273014,-1.8017082,0,2.230535,3.5007277,0,14,14,1,0,9,6.125,5.8775511,6.8025746,4.4453435,4.0993218,3.3599756,2,0,1,0,1.848,-2.2781999,3.6574805,0,1,1,1,0,3,0,0,0,0.61979389,-0.61979389,0.54855758,0.46627644,61.02544,15.808495,0,35.658428,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.80651766,0.20039706,0.10102259,0.19348234,0.79960293,0.092459746,128.30086,31.879171,16.070677,30.779177,127.20086,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.22222222,0.96290803,0,7.7454643,34.862103,34.061146,0,35.383869,0,0,37.736813,33.326015,3.47,34.862103,0,0,34.061146,0,37.736813,7.7454643,68.709885,26.299999,0.71696228,4,2.6139247,5.9458728,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,126.155,110,7,32 O(CCC)c1ccc(O)cc1,4-propoxyphenol,Chemidplus3DMolFile,3.52,18979-50-5,25.445517,1,1,0,0,2,0,6,0,23,1,3,11,9,30.49305,1.3257848,0,0,9,0,0,12,0,0,2,0,0,2.0989549,-2.5003657,-0.59197164,0.61740369,2.461391,-2.466634,-0.50961471,0.72093058,2.5414989,-2.2629941,-0.43307275,0.77979761,2.6970303,15.034484,3,0.27272728,6,23,0,11,3,3,0.27272728,17,0,8.1044483,6.5790763,5.7236147,6.3973413,5.3256984,3.74488,3.0284741,3.8401,0,0,0.75937784,8,0,-0.79241043,-0.38721991,0.037159082,2.1438632,-0.88750666,-0.30215898,0.14429852,2.3006947,-0.52340388,-0.2058142,0.16419564,2.4053245,1.8749201,4.5527167,2.7899337,1.7487543,1.748734,-1.7599546,0,3.4276049,4.4003997,-0.0017180728,9.7642117,14,1.0127352,0.0010251353,9.090909,4.7928996,3.2653062,7.1800485,3.686276,2.4521625,2.4061491,2,1,1,0,2.5090001,-1.60229,4.4677415,0,1,6,1,1,3,0,0,0,0.52033526,-0.52033526,0.28570646,0.63494176,108.45092,8.458519,30.516994,0,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98468626,0.098293334,0.015313763,0.015313763,0.90170664,0,160.99336,16.070677,2.503756,2.503756,147.42644,0,0.5,1,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,1,2.181,36.385113,0,0,20.926258,0,0,0,70.572739,18.868406,43.81287,4.3892798,0,36.385113,0,10.486856,0,89.441139,20.926258,33.326015,29.459999,0.68403846,4.4594316,2.7018239,6.5503936,163.49712,184.48918,2.503756,0,0,0,147.42644,0,16.070677,152.19299,174,11,48 O(CCCCC)c1ccc(O)cc1,4-pentoxyphenol,Chemidplus3DMolFile,4.3600001,18979-53-8,31.632689,1,0,0,1,2,0,6,0,29,1,3,13,11,36.827702,1.2699207,0,0,11,0,0,16,0,0,2,0,0,1.9730313,-2.6202528,-0.59179819,0.61739171,2.5689926,-2.526093,-0.50929242,0.7209146,2.6999314,-2.3767533,-0.43304637,0.77971107,2.8119493,19.407312,5,0.38461539,6,29,0,13,5,5,0.38461539,23,0,9.5186615,7.9932899,7.1378284,7.8115549,6.3256984,4.7448802,4.0284739,4.8400998,0,0,0.74079597,10,0,-0.79453784,-0.38484049,0.037158079,2.294292,-0.8875863,-0.29594803,0.14429393,2.4364245,-0.53034341,-0.20580168,0.16418116,2.5369985,1.8736556,4.6591434,2.8962872,2.7760501,2.7760305,-2.4267728,0,3.4276006,5.3091702,-0.0017196338,9.7638168,14,1.0127453,0.0010260675,11.076923,6.4533334,4.6875,9.1026993,5.2084937,3.7257588,3.647027,2,1,1,0,3.3929999,-2.63273,5.3990302,0,1,6,1,1,5,0,0,0,0.52033526,-0.52033526,0.28570643,0.63494176,140.06792,8.458519,30.516994,0,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98716772,0.082365535,0.012832266,0.012832266,0.91763449,0,192.61035,16.070677,2.503756,2.503756,179.04343,0,0.5,1,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,5,0,1,0,0,1,2.9612,36.385113,0,0,20.926258,0,0,0,70.572739,56.605217,43.81287,5.3126798,0,36.385113,0,10.486856,0,127.17796,20.926258,33.326015,29.459999,0.6193822,4.7004399,3.0481539,7.0216966,195.11411,221.54413,2.503756,0,0,0,179.04343,0,16.070677,180.24699,302,13,56 O(CCCCCC)c1ccc(O)cc1,4-hexoxyphenol,Chemidplus3DMolFile,4.6399999,18979-55-0,34.726273,0,0,1,2,2,0,6,0,32,1,3,14,12,39.921799,1.2475562,0,0,12,0,0,18,0,0,2,0,0,1.9223148,-2.6529117,-0.59179634,0.61739171,2.5967593,-2.5405354,-0.50928527,0.72091454,2.7406168,-2.4067392,-0.43304631,0.77971023,2.8427584,21.593725,6,0.42857143,6,32,0,14,6,6,0.42857143,26,0,10.225768,8.7003965,7.8449349,8.5186615,6.8256984,5.2448802,4.5284739,5.3400998,0,0,0.73365611,11,0,-0.79823178,-0.38452941,0.037157673,2.3578405,-0.88758636,-0.28954631,0.14429337,2.4985757,-0.53129464,-0.20580122,0.16418055,2.5945697,1.8735538,4.7249308,2.9620707,3.2860956,3.2860761,-2.7576556,0,3.4276004,5.763556,-0.0017197218,9.7637939,14,1.0127459,0.00102612,12.071428,7.3125,5.480969,10.072048,6.0092039,4.4518318,4.3232136,2,1,1,0,3.835,-3.1479499,5.8635321,0,1,6,1,1,6,0,0,0,0.52033526,-0.52033526,0.28570643,0.63494176,155.8764,8.458519,30.516994,0,0,0,0,0,0,0,13.566921,0,0,2.503756,0.9881295,0.076192297,0.011870497,0.011870497,0.92380768,0,208.41884,16.070677,2.503756,2.503756,194.85191,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,210.92259,0,0,0,210.92259,0,6,0,1,0,0,1,3.3513,36.385113,0,0,20.926258,0,0,0,70.572739,75.473625,43.81287,5.7743802,0,36.385113,0,10.486856,0,146.04636,20.926258,33.326015,29.459999,0.59167278,4.8073549,3.1944342,7.2320824,210.92259,240.07159,2.503756,0,0,0,194.85191,0,16.070677,194.274,385,14,60 Brc1c(CO)cccc1,2-Bromobenzyl alcohol,NIST2DMolFile,3.0999999,18982-54-2,20.839552,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,1,7,0,0,7,0,0,1,0,0,2.3545578,-2.2903876,-0.66127044,0.68651515,2.2641768,-2.1594875,-0.45444149,0.69144565,2.4282615,-2.0125802,-0.41974327,0.91820681,2.5603168,8.9424486,1,0.11111111,6,16,0,9,2,1,0.11111111,10,0,6.6902347,6.4276824,4.0165076,4.6902347,4.342535,3.4791119,2.1809037,3.0580783,0,0,1.0667931,5,0,-0.78782749,-0.39874303,0.066215038,1.9953895,-0.77979094,-0.22358012,0.14104061,2.1831424,-0.49491164,-0.18353954,0.27567533,2.3122177,1.602687,3.1483316,1.9154267,2.3157957,2.3157983,-2.1780989,0,3.1804638,3.8783405,-7.9865822e-006,12.097635,14,1.0001017,4.761338e-006,7.1111112,3.2396693,1.704142,7.109601,3.2388868,1.7036827,2.5585768,1,1,1,0,2.1800001,-2.24629,4.1206722,0,1,6,1,1,1,0,0,0,0.26586786,-0.26586786,0.78641456,0.80925524,36.077736,0,0,0,22.058474,0,0,75.241837,0,0,0,13.566921,0,0,0.7575596,0.60436743,0.092326544,0.24244039,0.39563254,0.15011385,111.31957,88.808762,13.566921,35.625397,58.136211,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.94498,0,0,0,146.94498,0,3,0,1,0,0,0.11111111,2.2077999,25.385227,0,0,0,3.185575,3.0551045,0,70.572739,0,66.880356,4.0269799,0,25.385227,3.0551045,3.185575,0,91.498993,0,45.954094,20.23,0.7642045,4.1699252,2.0751474,6.0174446,146.94498,168.71124,0,0,0,0,133.37805,0,13.566921,187.036,86,10,40 BrCC(=O)Oc1ccc([N+](=O)[O-])cc1,Acetic acid bromo- 4-nitrophenyl ester,NIST2DMolFile,4.8099999,19199-82-7,25.438759,1,1,0,0,1,0,6,0,20,0,1,14,9,38.928787,1.9464394,0,1,8,0,0,6,0,1,4,0,0,2.2397285,-2.1846485,-0.56441885,0.57583928,2.2812703,-2.2959826,-0.48530209,0.73026139,2.3749735,-1.9175868,-0.3993139,0.78084129,2.5552404,11.979242,3,0.21428572,6,20,2,14,2,4,0.2857143,12,0,10.552042,8.5606756,4.5165076,5.2675848,6.630229,4.7647781,2.1749206,3.0412414,0,0,1.1301073,9,0,-0.71964443,-0.44014579,0.032577321,2.0935147,-0.93856728,-0.30746198,0.16246204,2.2137117,-0.49114645,-0.20893329,0.27830768,2.3543851,5.2707558,4.4691458,4.4691458,3.0023663,3.0023663,-3.3604,0,5.3796887,5.1605783,0,14,14,1,0,12.071428,5.7777777,3.96,10.411825,4.9222593,3.3418489,3.6606932,5,0,1,0,2.408,-3.6148,5.2083874,1,1,6,1,1,3,0,0,0,1.1243262,-1.1243262,0.25630066,0.24486651,31.616989,35.645023,8.458519,15.852162,0,21.408051,0,0,43.624847,0,0,0,50.001724,0,0.65436959,0.45316195,0.24201334,0.34563044,0.54683805,0.10361709,135.19754,93.626572,50.001724,71.409775,112.98074,21.408051,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,206.60732,0,0,0,206.60732,0,5,1,1,0,0,0.64285713,1.8951,10.999887,14.83108,23.862217,69.672943,0,0,0,70.572739,0,53.954269,5.2525401,30.947832,10.999887,50.935009,5.2434282,2.7567475,70.572739,26.483398,45.954094,72.120003,0.59167278,4.8073549,2.9468689,7.2682939,206.60732,224.75299,13.566921,0,0,0,141.89709,51.143303,13.566921,260.043,338,17,64 S=C=Nc1c(C)cccc1C,2 6-Xylyl isothiocyanate,NIST2DMolFile,4.4949999,19241-16-8,25.841137,0,0,1,1,2,0,6,0,20,0,2,11,8,29.379911,1.4689956,0,0,9,0,0,9,0,1,0,0,1,2.4625931,-2.3231738,-0.3601104,0.41504294,2.2884462,-2.1532643,-0.23506302,0.58763266,2.4718962,-2.0318232,-0.12134413,0.66176802,2.5938559,12.298863,1,0.090909094,6,20,2,11,1,1,0.090909094,12,0,8.2675848,7.4040093,5.7320509,6.5604777,5.2532187,3.8036029,2.7440169,3.6378639,0,0,0.7723847,6,0,-0.74861652,-0.31312239,-0.0051868181,2.1362622,-0.63138425,-0.17815538,0.11477356,2.3232412,-0.4846575,-0.084512629,0.22710578,2.4449301,3.1604831,1.9605122,1.9605122,2.8105321,2.8105321,-3.124944,0,4.6305408,4.8452187,0,14,14,1,0,9.090909,4.1326532,2.2145329,7.0900249,3.1339583,1.6375468,2.0199857,1,0,1,0,3.779,-2.88941,5.0606356,0,1,7,1,1,1,0,0,0,0.30779296,-0.30779296,0.5235979,0.7027545,58.816898,6.6995511,0,31.384512,0,0,0,51.842564,22.275568,0,0,5.6825762,0,0,0.96784085,0.45161265,0.032159153,0.032159153,0.54838735,0,171.01909,79.800705,5.6825762,5.6825762,96.900963,0,0.5,1,0,0,0,0,1,0,0,0,1,0,176.70168,0,0,0,176.70168,0,3,1,1,0,0,0,3.03774,0,13.945737,0,0,6.37115,16.78553,0,52.929554,0,114.60081,5.0602999,0,16.78553,0,6.37115,2.7567475,52.929554,13.945737,111.84406,44.450001,0.68403846,4.4594316,2.3361123,6.6155171,176.70168,199.60521,37.067089,0,0,0,117.35902,22.275568,37.067089,163.244,152,14,50 Brc1c(Cl)cccc1Cl,2-bromo-1 3-dichlorobenzene,NIST2DMolFile,4.3400002,19393-92-1,19.970379,0,0,1,1,0,0,6,0,12,0,0,9,9,20.754887,1.729574,0,1,6,2,0,3,0,0,0,0,0,2.4796133,-2.1067412,-0.67775416,0.67355019,2.1117268,-1.8877988,-0.37468478,1.0794556,2.3724873,-1.7695469,-0.35939956,1.0913891,2.4728537,5.4096208,0,0,6,12,0,9,1,0,0,6,0,6.8533711,7.4637985,3.2320509,3.8533711,4.2152143,3.8598909,1.7440169,2.4831634,0,0,1.2319252,4,0,-0.72509468,-0.40923363,0.047308873,1.8290758,-0.53266621,-0.1541205,0.50290895,2.1086938,-0.39376909,-0.1169467,0.50022578,2.1971147,0.80568051,0.69205654,0.69205654,4.116549,4.116549,-3.7539859,0,3.6045358,4.1100492,0,14,14,1,0,7.1111112,2.7222223,1.4693878,9.7165098,3.8730643,2.1716156,4.1814075,0,0,1,0,3.8840001,-3.94385,4.3883381,0,1,6,1,1,0,0,0,0,0.21065,-0.21065,0.30701071,0.38786447,47.425484,11.2917,0,0,0,0,0,43.624847,59.163895,0,0,0,0,0,1,0.63643944,0,0,0.36356056,0,161.50592,102.78874,0,0,58.717186,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,161.50592,0,0,0,161.50592,0,3,0,1,0,0,1,3.7558999,0,0,0,0,0,3.0551045,7.0012131,52.929554,0,124.25138,4.4162002,0,0,3.0551045,7.0012131,0,52.929554,0,124.25138,0,0.7642045,4.1699252,1.9031855,6.0367746,161.50592,180.91682,0,0,0,0,161.50592,0,0,225.89999,82,11,42 O=C(OC)c1cc(O)ccc1,methyl 3-hydroxybenzoate,NIH3DMolFile,2.95,19438-10-9,21.820345,1,1,0,0,2,0,6,0,19,1,3,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.3685977,-2.2178905,-0.57790905,0.64128917,2.2330763,-2.2523332,-0.47838208,0.72423929,2.3368142,-1.9519142,-0.44318017,0.78133732,2.5163519,11.619656,1,0.090909094,6,19,1,11,1,2,0.18181819,12,0,8.2675848,6.0731111,4.809401,5.5604777,5.236382,3.1114707,2.0713673,2.9663265,0,0,0.83265799,6,0,-0.76443487,-0.41836226,0.071586512,2.0444932,-0.83118349,-0.2451078,0.14618723,2.1596229,-0.4825615,-0.19905435,0.17599821,2.3240588,3.2402844,5.6338315,3.7373025,1.3709192,1.3686973,-1.638941,0,4.4006386,4.0869303,-0.0098473905,9.0023813,14,1.0568566,0.0058997637,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,3,1,1,0,1.576,-1.40466,4.0819883,0,1,6,1,1,1,0,0,0,0.7444216,-0.7444216,0.39746353,0.39669675,63.233978,2.2085397,8.458519,35.658428,0,14.708499,0,0,0,0,13.566921,0,16.070677,0,0.80001259,0.19257002,0.10441907,0.19998741,0.80742997,0.095568337,123.12639,29.637598,16.070677,30.779177,124.26797,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,3,0,1,0,0,0.18181819,1.1788,25.385227,7.7454643,10.999887,0,27.047791,35.383869,0,70.572739,0,5.2434282,3.9446299,34.862103,25.385227,0,8.4290028,0,70.572739,7.7454643,35.383869,46.529999,0.68403846,4.4594316,2.4086046,6.6027679,153.90556,173.04224,13.566921,0,0,0,109.55946,17.212255,27.133842,152.149,156,13,50 BrC(C#N)C,Propanenitrile 2-bromo-,NIST2DMolFile,3.6259999,19481-82-4,12.097172,1,1,0,0,1,0,0,0,9,0,1,5,3,15.774438,1.7527152,0,1,3,0,0,4,0,1,0,0,0,2.6395078,-2.286772,-0.18661366,0.15247643,2.3409626,-2.2723083,-0.048985284,0.46520096,2.3960919,-2.0551517,0.0015996944,0.57420844,2.6048117,6.3228278,0,0,0,8,0,4,2,1,0.25,7,1,4.2844572,4.4885249,2.0773504,2.284457,2.2700555,2.2235255,0.86602539,0.98559856,1,1,1.2332318,3,0,-0.71409619,-0.26827687,-0.058699984,1.6164768,-0.77302676,-0.14934397,0.20541078,1.7359037,-0.49315551,-0.092261516,0.32265398,1.9056034,2.0877154,1.959354,1.959354,1.4180564,1.4180564,-1.363325,0,1.0983038,2.2727201,0,14,14,1,0,5,2.25,4,6.1224575,2.9252441,5.6830645,3.5819364,1,0,1,0,1,-1.3886499,2.5003507,1,1,0,1,0,1,0,0,0,0.26011592,-0.26011592,0.56780964,0.74970603,29.408449,20.299505,2.2522078,0,0,0,0,0,43.624847,0,17.742489,0,0,0,1,0.54150438,0,0,0.45849562,0,113.3275,61.36734,0,0,51.960163,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,113.3275,0,0,0,113.3275,0,2,1,0,0,0,1,1.293384,0,0,4.2803254,47.661102,0,0,0,0,0,79.280106,2.4001999,0,31.059357,0,20.882072,0,0,0,79.280106,23.790001,0.90438145,3,1.5219281,4.1971598,113.3275,105.36868,17.742489,0,0,0,75.285507,20.299505,17.742489,133.976,18,2,16 S=C=NC(=O)/C=C/c1ccccc1,Cinnamic acid anhydride with isothiocyanic acid (7CI 8CI),Name2DMolFile,3.2920001,19495-08-0,27.069551,1,1,0,0,3,0,6,0,20,0,3,13,8,33.567795,1.6783898,0,0,10,0,0,7,0,1,1,0,1,2.0537179,-2.1966903,-0.61931455,0.66324109,2.1525946,-2.0374177,-0.52565193,0.779432,2.3231494,-1.8550736,-0.4610613,0.85004139,2.4969013,11.070449,3,0.23076923,6,20,4,13,0,3,0.23076923,10,0,9.5186615,7.6216588,5.5414519,6.8115549,6.3256984,4.0850773,2.8213673,4.1329932,0,0,0.80893123,9,0,-0.75524807,-0.39965802,0.080150642,2.0324609,-0.8032974,-0.26993671,0.17954431,2.1826849,-0.40225375,-0.19510153,0.25065047,2.3555918,4.4120145,2.599118,2.599118,3.3246567,3.3246567,-3.7781785,0,6.4774995,5.3880324,0,14,14,1,0,11.076923,6.4533334,4.6875,7.7547617,4.3680954,3.0824716,2.6056569,2,0,1,0,2.681,-3.4056399,5.6312957,0,1,8,1,1,2,0,0,0,0.51533341,-0.51533341,0.55467117,0.51339698,97.059509,15.808495,0,31.384512,0,12.949531,0,15.808495,22.275568,0,5.6825762,0,13.566921,0,0.86656851,0.20895521,0.068269096,0.13343148,0.79104477,0.065162376,172.21066,41.525066,13.566921,26.516451,157.20204,12.949531,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,198.72711,0,0,0,198.72711,0,5,1,1,0,0,0.69230771,2.3292,0,19.204521,23.862217,0,3.185575,16.78553,0,105.85911,17.643185,45.192028,5.5510001,23.862217,16.78553,0,3.185575,0,105.85911,36.847706,45.192028,61.52,0.6193822,4.7004399,2.9414527,7.0460582,198.72711,225.2132,50.634007,0,0,0,112.868,35.225098,50.634007,189.23799,290,13,56 Brc1ccncc1,4-bromanylpyridine hydrochloride,NIH3DMolFile,2.4400001,19524-06-2,15.617172,1,1,0,0,1,0,6,0,11,0,1,7,6,18.444107,1.6767371,0,1,5,0,0,4,0,1,0,0,0,2.2149367,-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 BrCC(O)C,2-Propanol 1-bromo-,DSSTox2DMolFile,1.812,19686-73-8,13.799551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,1,3,0,0,7,0,0,1,0,0,2.5395389,-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,-3.3121605e-006,12.479887,14,1.0000451,1.9745967e-006,5,2.25,4,8.2511139,4.2668061,9.2303944,7.0411801,1,1,1,0,0.81800002,-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 OC(CC#C)CC,5-Hexyn-3-ol,NIST3DMolFile,1.596,19780-84-8,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.8596375,-2.5642138,-0.33316571,0.4184455,2.5490127,-2.5485964,-0.35203359,0.36157224,2.5967894,-2.3341143,-0.23281001,0.53869069,2.7754273,10.93207,2,0.33333334,0,16,0,6,4,3,0.5,15,1,5.6986704,4.5161276,4.0689139,4.6986704,3.3080604,2.4240308,2.1658318,2.73071,1,1,0.6976012,5,0,-0.79664052,-0.28599304,0.029140268,2.0472174,-0.87461996,-0.27227792,-0.017856877,2.0998161,-0.5276438,-0.16221642,0.11818776,2.2620716,1.310504,3.6269641,2.4367516,0.8597154,0.8597154,-0.65388697,0,1.0986123,2.8840919,0,14,14,1,0,7,4.1666665,3.8399999,5.6331449,3.2114561,2.8186085,2.5843711,1,1,1,0,1.066,-0.71754998,3.0334556,0,1,0,1,0,3,0,0,0,0.31137741,-0.31137741,0.52967358,0.71317089,45.216946,0,15.808495,8.458519,0,0,0,29.408449,15.808495,0,0,13.566921,0,0,0.89422977,0.45829004,0.10577026,0.10577026,0.54170996,0,114.7009,58.783867,13.566921,13.566921,69.483955,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,0.780608,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,37.736813,33.326015,2.9747801,0,25.385227,0,23.499224,0,37.736813,31.488184,33.326015,20.23,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,50,5,24 OC(CC#CCC)C,Hept-4-yn-2-ol,NIST3DMolFile,2.3840001,19781-81-8,21.123516,1,1,0,0,1,0,0,0,20,1,2,8,7,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.753196,-2.490515,-0.25583619,0.22999543,2.4839211,-2.5038123,-0.16734187,0.31825861,2.5010655,-2.2635257,-0.022986261,0.44339359,2.7066553,13.118484,3,0.42857143,0,19,0,7,3,3,0.42857143,18,1,6.4057775,5.4387774,4.9915638,5.4057775,3.7700555,2.908011,2.6498122,3.1927054,1,1,0.69128907,6,0,-0.79706508,-0.26824906,-0.050123755,2.0278497,-0.87456805,-0.22600558,-0.017856248,2.0868099,-0.5251019,-0.089102887,0.08844728,2.2556386,1.3093147,3.8929384,2.7096872,1.5688173,1.5688173,-1.1219747,0,1.0986123,3.3384774,0,14,14,1,0,8,5.1428571,7.1999998,6.6394696,4.1386371,5.6386404,3.4347944,1,1,1,0,1.493,-1.3614,3.5042274,0,1,1,1,0,3,0,0,0,0.40142232,-0.40142232,0.41098899,0.55319446,58.816898,15.808495,15.808495,8.458519,0,0,0,0,31.616989,0,0,13.566921,0,0,0.90583515,0.31361094,0.094164819,0.094164819,0.68638903,0,130.5094,45.18391,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,0,0,0,0,0,1.1707079,25.385227,0,6.4686494,34.061146,0,0,0,0,37.736813,66.652031,3.43648,0,25.385227,0,40.529797,0,37.736813,0,66.652031,20.23,0.75787848,3.8073549,2.4620872,5.5870352,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,112.172,79,5,28 OCCC(c1ccccc1)c1ccccc1,3 3-diphenylpropan-1-ol,Chemidplus3DMolFile,4.04,20017-67-8,37.870689,0,0,1,2,1,0,12,0,32,1,2,16,15,37.396641,1.168645,0,0,15,0,0,16,0,0,1,0,0,1.919946,-2.5563855,-0.64929932,0.69738436,2.5349655,-2.4968181,-0.53807992,0.76588798,2.6336803,-2.3002279,-0.49986199,0.85156906,2.7972479,17.491312,4,0.23529412,12,33,0,17,4,4,0.23529412,21,0,11.217332,9.2122803,8.7650661,10.217332,7.9150147,5.6231937,5.3069658,7.2079082,0,0,0.70817775,8,0,-0.80079788,-0.38988528,0.07931938,2.4891059,-0.87375599,-0.26386139,0.15580922,2.625025,-0.52082974,-0.21605732,0.19305076,2.7706623,1.3222042,4.6163778,3.4949703,3.5238755,3.5238755,-3.6106923,0,6.1299071,6.6301341,0,14,14,1,0,12.456747,6.6666665,3.495199,9.0254297,4.7163,2.4285064,2.6604147,1,1,1,0,3.559,-3.0616,6.7921996,0,1,12,1,2,4,0,0,0,0.27420607,-0.27420607,0.66657442,0.80378556,18.017035,0,0,22.058474,0,0,0,162.50203,0,0,0,13.566921,0,0,0.93723214,0.81458926,0.062767841,0.062767841,0.18541077,0,202.57753,176.06894,13.566921,13.566921,40.075508,0,0.5,1,0,0,0,0,1,0,0,0,1,0,216.14445,0,0,0,216.14445,0,4,0,2,0,0,1,3.2009001,25.385227,0,0,20.926258,6.37115,0,4.4107962,176.43184,18.868406,0,6.6429801,0,25.385227,0,10.781946,0,195.30025,20.926258,0,20.23,0.56510133,5.0874629,2.7764401,7.71981,216.14445,276.99826,0,0,0,0,202.57753,0,13.566921,212.29199,436,21,76 Clc1c(Cl)cc([N+](=O)[O-])cc1Cl,1 2 3-Trichloro-5-nitrobenzene,DSSTox2DMolFile,4.5500002,20098-48-0,21.137587,0,0,1,1,0,0,6,0,14,0,0,12,10,29.038307,2.0741646,0,0,6,3,0,2,0,1,2,0,0,2.5739267,-2.0740089,-0.63640153,0.62652928,2.2243724,-1.9643511,-0.22559753,1.0197766,2.4071572,-1.8228594,-0.23350841,1.0392576,2.4895375,4.702414,1,0.083333336,6,14,1,12,1,1,0.083333336,7,0,9.3009653,7.8200908,3.1547005,3.7236147,5.5197444,3.9442959,1.6547005,2.2996597,0,0,1.1524709,6,0,-0.67439246,-0.40923589,0.017824056,1.9752468,-0.80903083,-0.12434078,0.41600442,2.184293,-0.49096659,-0.048788026,0.49648088,2.262043,3.6404576,1.4278483,1.4278483,4.0596514,4.0596514,-4.1010532,0,4.8890133,4.6094441,0,14,14,1,0,10.083333,3.8062284,2.25,10.760031,4.0870709,2.4278374,3.6647508,3,0,1,0,3.687,-4.3779802,4.6324577,1,1,6,1,1,1,0,0,0,0.75932974,-0.75932974,0.381632,0.34016457,0,49.204262,0,0,0,6.6995511,0,0,88.745842,0,0,0,33.931049,0,0.77248049,0.68695492,0.19000401,0.22751954,0.31304508,0.03751554,137.9501,122.67689,33.931049,40.6306,55.903812,6.6995511,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,178.5807,0,0,0,178.5807,0,4,1,1,0,0,1,3.5550001,0,7.0856161,0,50.935009,0,0,10.50182,35.286369,0,120.20268,4.8126402,7.0856161,0,50.935009,10.50182,2.7567475,35.286369,0,117.44593,45.82,0.65002245,4.5849624,2.3822954,6.878418,178.5807,194.73808,0,0,0,0,144.64966,33.931049,0,226.446,188,17,58 ClCCCCCOC(=O)C,1-Pentanol 5-chloro- acetate,NIST2DMolFile,2.869,20395-28-2,24.772308,1,0,0,1,1,0,0,0,23,0,1,10,7,34.284725,1.4906402,0,0,7,1,0,13,0,0,2,0,0,2.7821934,-2.6098526,-0.17646477,0.052033711,2.5813107,-2.5382302,-0.018811064,0.36013809,2.6803339,-2.3708594,0.066781051,0.31526917,2.8222098,17.505692,5,0.55555558,0,22,1,9,6,6,0.66666669,21,0,7.8199911,6.9859238,5.0355339,5.112884,4.7700558,3.9987071,2.5,2.5773504,0,0,0.8691752,8,0,-0.78109759,-0.32330537,-0.10796629,2.1963444,-0.84531468,-0.18858299,0.083210953,2.2763104,-0.52759302,-0.10530486,0.12932123,2.4135594,2.7553539,4.3540092,4.3540092,1.6606019,1.6606019,-1.622205,0,0.9550758,4.0737576,0,14,14,1,0,10,7.1111112,9.1428576,10.510735,7.5189481,9.7142439,7.9029665,2,0,1,0,2.0650001,-1.37666,4.2869334,1,1,0,1,0,5,0,0,0,0.67928982,-0.67928982,0.40099314,0.44362324,47.425484,18.119701,29.408449,22.058474,0,14.708499,0,0,0,29.581947,0,0,13.566921,2.503756,0.82647228,0.25738171,0.090603732,0.17352775,0.74261832,0.082924008,146.59406,45.652622,16.070677,30.779177,131.72061,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,177.37323,0,0,0,177.37323,0,4,1,0,0,0,0.69999999,1.9586,0,7.7454643,34.862103,40.109695,0,0,0,0,56.605217,72.474655,4.1204,34.862103,0,0,0,0,56.605217,47.85516,72.474655,26.299999,0.68007702,4.1699252,2.8566434,6.2384267,177.37323,174.33539,13.566921,0,0,0,146.59406,17.212255,13.566921,164.63199,158,7,36 [SH0](=O)(C=C)c1ccccc1,Phenyl vinyl sulphoxide,NIST2DMolFile,3.1600001,20451-53-0,23.116344,1,1,0,0,1,0,6,0,18,0,1,10,8,27.058651,1.5032583,0,0,8,0,0,8,0,0,1,0,1,2.2804599,-2.2046494,-0.66368186,0.68716049,2.2309277,-2.105433,-0.56603605,0.76606226,2.3313487,-1.8688504,-0.47991285,0.85909742,2.5916209,13.123656,2,0.2,6,18,1,10,2,2,0.2,11,0,7.3973413,6.3042016,4.6712084,5.8199911,4.842535,4.138411,2.3189318,3.5236034,0,0,0.80552024,6,0,-0.85185206,-0.38791591,0.074055403,2.0328901,-0.69915611,-0.28473267,0.14957424,2.1483321,-0.40855518,-0.19494194,0.2102838,2.3435705,2.4550879,3.5759597,3.5759597,1.6083844,1.6083844,-2.1464763,0.49998611,3.771632,4.2935033,0,14,14,1,0,8.1000004,4,2.2857144,6.7706733,3.2695315,1.8342313,2.2136929,1,0,1,0,0.75300002,-1.93803,4.4818959,0,1,6,1,1,2,0,0,0,0.60822195,-0.60822195,0.3691172,1,60.562191,61.02544,0,4.1846013,17.784555,0,0,0,0,0,0,0,0,16.008261,0.78821915,0.10032436,0.10032436,0.21178083,0.89967567,0.11145646,125.77223,16.008261,16.008261,33.792816,143.55679,17.784555,0.5,1,0,0,0,0,1,0,0,0,1,0,159.56505,0,0,0,159.56505,0,3,1,1,0,0,1,1.9377,0,24.085844,19.549404,0,0,1.5507339,0,104.22427,0,32.100792,4.30474,24.085844,0,1.5507339,0,0,104.22427,0,51.650196,36.279999,0.72192812,4.321928,2.3375406,6.3134742,159.56505,178.95639,16.008261,0,0,0,130.42007,13.136708,16.008261,152.217,121,11,44 O=C(OCC=C)/C=C/C, Crotonic acid allyl ester (6CI 7CI 8CI),NIST2DMolFile,2.5190001,20474-93-5,20.59193,1,1,0,0,1,0,0,0,19,0,1,9,6,25.839857,1.3599925,0,0,7,0,0,10,0,0,2,0,0,3.0032713,-2.2774637,-0.55645716,0.57662809,2.2703366,-2.3097904,-0.4768728,0.5989576,2.317981,-2.0155222,-0.40340704,0.72426802,2.5324583,13.80607,3,0.375,0,18,3,8,2,4,0.5,15,0,7.112884,5.4627609,4.6462646,5.4057775,4.3080606,2.7127788,2.0158553,2.8224618,0,0,0.74680591,7,0,-0.75566149,-0.36796317,0.064512394,1.9097302,-0.84386373,-0.25401741,0.090215676,1.9530022,-0.47983825,-0.19362462,0.1790559,2.1623523,2.4223337,3.7394538,3.7394538,1.7749979,1.7749979,-1.5520802,0,2.5495048,3.5435557,0,14,14,1,0,9,6.125,5.8775511,6.5890412,4.2847099,3.9317679,3.1369033,2,0,1,0,1.4910001,-1.32157,3.6919012,0,1,1,1,0,3,0,0,0,0.5749619,-0.5749619,0.51463014,0.5098539,45.216946,15.808495,0,22.058474,0,14.708499,0,45.216946,0,0,0,0,16.070677,0,0.80651766,0.38526282,0.10102259,0.19348234,0.61473721,0.092459746,128.30086,61.287621,16.070677,30.779177,97.792412,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.66666669,1.2917,0,7.7454643,34.862103,20.926258,0,0,0,52.929554,0,65.426811,3.5969999,34.862103,0,0,0,0,52.929554,28.671722,65.426811,26.299999,0.71696228,4,2.5821123,5.9549446,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,126.155,108,7,32 O=C(OC(C)(C)C)CC,Propanoic acid 1 1-dimethylethyl ester,NIST3DMolFile,2.5910001,20487-40-5,23.259102,1,1,0,0,1,0,0,0,23,0,1,9,6,29.087471,1.2646726,0,0,7,0,0,14,0,0,2,0,0,3.4938622,-2.6047268,0.023450585,0.03279946,2.5950665,-2.5941796,0.123,0.123,2.6232388,-2.3728988,0.1057,0.1057,2.825774,18.178898,1,0.125,0,22,1,8,2,3,0.375,21,0,7.4915638,6.5236034,5.7071066,5.7844572,3.9545071,3.1730325,2.5606601,2.615355,0,0,0.74680591,5,0,-0.77602828,-0.13654941,-0.12926096,2.2370558,-0.84548563,-0.1096857,-0.037,2.279367,-0.52652323,-0.054299999,-0.054299999,2.4453094,2.4359055,3.7294636,3.7294636,1.2346088,1.2346088,-1.2481084,0,0.95518237,3.6691463,0,14,14,1,0,9,3.2396693,5.8775511,8.0597343,2.8566363,5.1055713,2.5581923,2,0,1,0,1.87,-1.1894701,3.688771,0,1,0,1,0,2,0,0,0,0.57047254,-0.57047254,0.47629118,0.53679764,117.6338,15.808495,0,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.81257522,0.097859778,0.097859778,0.18742481,0.9021402,0.089565024,133.44229,16.070677,16.070677,30.779177,148.15079,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,164.22147,0,0,0,164.22147,0,3,0,0,0,0,0.55555558,1.7381001,0,7.7454643,34.862103,0,0,0,0,0,18.868406,133.30406,3.6136,34.862103,0,0,0,0,18.868406,7.7454643,133.30406,26.299999,0.71696228,4,2.2223804,6.0001936,164.22147,155.4286,13.566921,0,0,0,133.44229,17.212255,13.566921,130.187,94,7,38 O=C(OC)C/C=C/C,(E)-Pent-3-enoic acid methyl ester,NIST3DMolFile,2.724,20515-19-9,18.83193,1,1,0,0,1,0,0,0,18,0,1,8,5,24.329594,1.3516442,0,0,6,0,0,10,0,0,2,0,0,2.9151564,-2.3220243,-0.35995522,0.24098362,2.3474743,-2.3264475,-0.22549351,0.31276143,2.4075568,-2.0694783,-0.11747898,0.32455221,2.5950518,13.80607,2,0.2857143,0,17,2,7,2,3,0.42857143,15,0,6.4057775,5.1783037,4.3618073,4.6986704,3.8080604,2.488982,1.6724852,2.115355,0,0,0.76013976,6,0,-0.76796722,-0.38074639,-0.048556596,1.9426042,-0.84509295,-0.25107732,0.018993245,2.0068474,-0.48400256,-0.15469186,0.024420584,2.1813478,2.3716316,3.8067212,3.8067212,1.3032269,1.3032269,-1.1267029,0,1.6482085,3.1379831,0,14,14,1,0,8,5.1428571,5,6.2972159,3.8894446,3.6498773,3.061584,2,0,1,0,0.917,-1.02071,3.2799451,0,1,1,1,0,2,0,0,0,0.61239463,-0.61239463,0.45131594,0.48722535,29.408449,0,15.808495,35.658428,0,14.708499,0,31.616989,0,0,0,0,16.070677,0,0.78516895,0.33284813,0.11216936,0.21483105,0.66715187,0.1026617,112.49236,47.687668,16.070677,30.779177,95.58387,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.25,1.1256,0,7.7454643,34.862103,0,0,35.383869,0,35.286369,18.868406,33.326015,3.1447001,34.862103,0,0,0,0,54.154774,7.7454643,68.709885,26.299999,0.75787848,3.8073549,2.3942251,5.6049271,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,114.144,76,6,28 Cc1c(C)nc(C)o1,2 4 5-Trimethyloxazole,DSSTox2DMolFile,1.99,20662-84-4,18.463137,1,1,0,0,1,0,5,0,17,0,1,8,4,25.447769,1.4969275,0,0,6,0,0,9,0,1,1,0,0,2.457972,-2.217973,0.029357551,0.19816151,2.3294914,-2.1381578,0.123,0.32367289,2.4084086,-1.9976255,0.1057,0.46846014,2.5639791,13.074863,0,0,5,17,0,8,1,0,0,12,0,6.1462646,5.3554621,4.5,4.7320509,3.6983774,2.6054618,1.75,2.0653841,0,0,0.76043183,4,0,-0.81695336,-0.15793096,-0.12761565,2.030843,-0.74310374,-0.043172617,-0.037,2.1158047,-0.48566109,-0.054299999,0.089112312,2.2650087,2.5331113,2.7542105,2.7542105,1.020336,1.020336,-1.306427,0,2.2610159,3.2022686,0,14,14,1,0,6.125,2.0826447,1.25,4.8213062,1.5750643,0.91246933,0.94923341,2,0,1,0,0.47099999,-0.81848001,3.2635117,0,1,5,1,1,0,0,0,0,0.65983123,-0.65983123,0.3113043,0.67138976,0,94.924896,8.458519,0,12.949531,0,0,0,0,0,0,5.6825762,0,2.503756,0.83026034,0.065743491,0.065743491,0.16973968,0.93425649,0.10399619,103.38342,8.1863317,8.1863317,21.135862,116.33295,12.949531,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,124.51928,0,0,0,124.51928,0,3,0,1,0,0,0.125,1.59986,0,16.78553,0,0,13.225562,9.5073462,0,0,0,99.978043,3.0713999,9.5073462,16.78553,0,13.225562,0,0,0,99.978043,26.030001,0.8112781,4,1.8178823,5.6744361,124.51928,134.22899,5.6825762,0,0,0,94.924896,23.911806,5.6825762,111.144,59,7,38 OC(C#CC)CC,4-Hexyn-3-ol,NIST3DMolFile,2.8050001,20739-59-7,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.8867424,-2.4826441,-0.20694743,0.22046468,2.4723887,-2.4706814,-0.15088572,0.2807247,2.5289507,-2.2553527,-0.0090898601,0.40610275,2.697526,10.93207,2,0.33333334,0,16,0,6,3,2,0.33333334,15,1,5.6986704,4.7316709,4.2844572,4.6986704,3.3080604,2.4122291,2.1540303,2.73071,1,1,0.6976012,5,0,-0.77701247,-0.26357725,-0.048466917,1.9546633,-0.87913477,-0.23990086,-0.018890919,2.0021861,-0.52312291,-0.086412266,0.0841913,2.1804585,1.2782009,3.791501,2.4057789,1.0798345,1.0798345,-0.82565433,0,1.0986122,2.8840916,0,14,14,1,0,7,4.1666665,3.8399999,5.6331449,3.2114561,2.8186085,2.5843711,1,1,1,0,1.544,-1.16603,3.0500336,0,1,1,1,0,2,0,0,0,0.35519338,-0.35519338,0.60489345,0.58792984,45.216946,29.408449,0,0,8.458519,0,0,0,31.616989,0,0,13.566921,0,0,0.82828552,0.35226223,0.10577026,0.17171445,0.64773774,0.065944202,106.24239,45.18391,13.566921,22.02544,83.083916,8.458519,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,0.780608,25.385227,0,6.4686494,34.061146,0,0,0,0,18.868406,66.652031,2.9747801,0,25.385227,0,40.529797,0,18.868406,0,66.652031,20.23,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,50,5,24 S=C(NCCCCCC)N,Urea 1-hexyl-2-thio- (6CI 7CI 8CI),Smiles,3.8599999,21071-27-2,28.088688,1,0,0,1,1,0,0,0,26,2,3,10,6,36.559948,1.4061519,0,0,7,0,0,16,0,2,0,0,1,2.7821934,-2.6690295,-0.21745034,0.37218237,2.5976453,-2.7116387,-0.12014568,0.54252595,2.7396226,-2.4123993,0.030084822,0.58466315,2.8552737,18.631311,5,0.55555558,0,25,1,9,6,6,0.66666669,24,0,7.8199911,7.3376288,5.0355339,5.112884,4.7700558,4.2117076,2.7071068,2.7071068,0,0,0.79910487,8,0,-0.84669977,-0.26581666,0.065569744,2.2827804,-1.3709075,-0.21375471,0.16262621,2.3781698,-0.53117955,-0.060586665,0.17083073,2.5226519,3.8396645,5.4004512,1.2574184,1.5609773,1.5609773,-1.6486506,0,1.2358514,4.6617236,0,14,14,1,0,10,7.1111112,9.1428576,9.6182899,6.8073859,8.7185602,6.5475411,2,3,1,0,1.671,-2.82003,4.744627,0,1,0,1,0,5,0,0,0,0.29288426,-0.29288426,0.42237133,0.65523183,92.642426,33.466129,31.384512,0,0,0,0,0,0,17.742489,5.6825762,0,0,0,1,0.12947881,0,0,0.87052119,0,180.91814,23.425066,0,0,157.49307,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.91814,0,0,0,180.91814,0,4,0,0,0,0,0.89999998,1.3999,50.90794,0.28452146,0,18.439579,0,0,0,0,75.473625,78.518044,4.8931098,0,0,18.01075,0,32.897186,75.473625,18.7241,78.518044,70.139999,0.68007702,4.1699252,2.8566434,6.2384267,180.91814,180.3981,31.384512,0,0,23.425066,112.94193,13.166624,54.809578,160.285,158,7,36 Clc1oc(C=O)cc1,2-Furaldehyde 5-chloro- (6CI 7CI 8CI),Name2DMolFile,3.0699999,21508-19-0,14.584379,1,1,0,0,1,0,5,0,11,0,1,8,3,19.68922,1.789929,0,0,5,1,0,3,0,0,2,0,0,2.2840581,-1.8764687,-0.56502265,0.62982756,2.1376643,-1.9033847,-0.34363413,0.80001897,2.2526679,-1.6153725,-0.32232043,0.86189103,2.4142625,6.5736208,1,0.125,5,11,1,8,1,1,0.125,5,0,5.9831276,4.6824408,2.7320509,3.2760208,3.8256986,2.4102559,1.1993587,1.7247449,0,0,0.98623151,5,0,-0.80437553,-0.38514522,0.085309006,1.7809941,-0.77281624,-0.19661543,0.25495717,1.9147655,-0.41019392,-0.1666716,0.30120715,2.0596869,2.1716213,1.802779,1.802779,2.139087,2.139087,-2.0939226,0,3.4446959,2.9897776,0,14,14,1,0,6.125,2.52,1.4876033,5.2538371,2.1077666,1.2169448,1.3842328,2,0,1,0,1.352,-2.1881101,3.0877182,0,1,5,1,1,1,0,0,0,0.76122946,-0.76122946,0.35657877,0.57671613,15.808495,15.808495,0,8.458519,10.769726,22.058474,0,29.581947,0,0,0,0,13.566921,2.503756,0.5875473,0.38507116,0.13555309,0.41245267,0.61492884,0.27689961,69.657455,45.652622,16.070677,48.898876,72.903709,32.828201,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.55634,0,0,0,118.55634,0,3,1,1,0,0,0.25,1.7455,0,0,20.14522,0,29.311037,9.5073462,5.7638526,35.286369,0,39.148643,2.9105501,33.369564,0,0,11.212673,0,35.286369,0,59.293865,30.209999,0.8112781,4,2.0400712,5.6417408,118.55634,129.28607,13.566921,0,0,0,61.198936,43.790478,13.566921,130.53,63,6,36 O=CCCCCC/C=C\CC,7-Decenal (7Z)-,NIST2DMolFile,3.9489999,21661-97-2,30.404274,0,0,1,2,1,0,0,0,29,0,1,11,9,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,2.7018642,-2.6332762,-0.43265504,0.4178001,2.5851293,-2.4816711,-0.32655942,0.52018183,2.7405694,-2.3831627,-0.27655917,0.53527975,2.8375204,20.635727,7,0.69999999,0,28,2,10,6,7,0.69999999,26,0,8.3639612,7.3829398,6.9746914,7.3639612,5.4142137,4.5008874,4.2651849,4.7071066,0,0,0.67935735,10,0,-0.79394215,-0.30972114,0.0010490639,2.3244076,-0.80804896,-0.21173865,0.091069058,2.4648964,-0.52998614,-0.15624352,0.098796867,2.5555317,1.6181799,3.0577934,3.0577934,3.5279801,3.5279801,-3.0689154,0,1.3829727,4.7398157,0,14,14,1,0,11,10,10,9.3034601,8.3017921,8.1646557,7.0213995,1,0,1,0,2.7920001,-2.90134,4.9709296,0,1,1,1,0,7,0,0,0,0.34971038,-0.34971038,0.59301585,0.82438868,108.45092,15.808495,0,0,22.058474,0,0,31.616989,0,0,0,0,13.566921,0,0.81396836,0.23594509,0.070844874,0.18603164,0.76405489,0.11518677,155.8764,45.18391,13.566921,35.625397,146.31789,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,1,0,0,0,0,3.102,0,0,44.007435,0,0,0,0,35.286369,113.21043,33.326015,4.8579998,23.862217,0,0,0,0,148.4968,0,53.471233,17.07,0.64681429,4.321928,3.1036434,6.5080428,191.5018,200.34964,13.566921,0,0,0,155.8764,22.058474,13.566921,154.25299,220,8,38 O=[N+]([O-])c1c(O)nccc1C,2-Pyridinol 4-methyl-3-nitro- 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O=[N+]([O-])c1c(C)cc(N)nc1,(4-Methyl-5-nitropyridin-2-yl)amine,NIST2DMolFile,3.3699999,21901-40-6,20.131552,1,1,0,0,1,0,6,0,18,1,2,11,6,33.142502,1.8412502,0,0,6,0,0,7,0,3,2,0,0,2.4838595,-2.2443767,-0.36891854,0.41095793,2.3060951,-2.3364425,-0.27177057,0.51724368,2.4013104,-1.9975613,-0.15146051,0.61462039,2.547308,9.568449,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,3.6547005,4.1462646,5.1090608,2.9752614,1.6160254,2.1354284,0,0,0.91147059,6,0,-0.78927255,-0.42530492,-0.0073171221,2.0978186,-1.334704,-0.2251803,0.11948948,2.1839061,-0.49124119,-0.13125236,0.22089292,2.3414958,5.6364274,5.8685384,2.2020741,0.6285283,0.62864023,-1.5344959,0,4.5197816,4.0098519,0.00026140941,14,10.582565,1.0024208,0.00015586344,9.090909,3.5999999,2.2145329,6.0072999,2.2668736,1.334667,1.2379808,5,2,1,0,0.67400002,-1.10958,3.8317792,1,1,6,1,1,1,0,0,0,0.81949008,-0.81949008,0.36968127,0.31515297,45.216946,6.2365737,0,31.490068,0,0,6.6995511,0,17.742489,0,0,5.6825762,33.931049,0,0.68494278,0.39017963,0.26948181,0.31505722,0.60982037,0.04557541,100.68607,57.356113,39.613625,46.313175,89.643135,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,146.99925,0,0,0,146.99925,0,3,1,1,0,0,0.18181819,0.88042003,32.897186,23.871145,0,50.935009,3.185575,0,0,34.85754,0,38.410683,4.0040798,7.0856161,16.78553,50.935009,3.185575,5.0846677,67.75473,0,33.326015,84.730003,0.68403846,4.4594316,2.3280098,6.6127062,146.99925,160.27396,5.6825762,0,0,17.742489,78.452576,45.121613,23.425066,153.14099,150,14,52 O=[N+]([O-])c1c(C)cc(O)nc1,2-Pyridinol 4-methyl-5-nitro- (8CI),NIST2DMolFile,2.8299999,21901-41-7,19.166758,1,1,0,0,2,0,6,0,17,1,3,11,6,31.712431,1.8654372,0,0,6,0,0,6,0,2,3,0,0,2.4838595,-2.2224536,-0.43436614,0.47609958,2.3040662,-2.1311188,-0.38900268,0.47470373,2.408962,-1.9929334,-0.19710246,0.67586696,2.5307577,9.1352425,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,5.8128381,3.6547005,4.1462646,5.1090608,2.910193,1.6160254,2.1354284,0,0,0.94016534,6,0,-0.73799562,-0.42204002,0.037441697,2.0726147,-0.8093307,-0.27700788,0.057565287,2.1736624,-0.49132651,-0.16022083,0.23320536,2.3006823,5.4296212,4.900743,2.6150527,0.77829379,1.0227045,-1.6827739,0,4.4580717,3.8497324,-0.30168858,7.3644905,14,2.2384927,1.7248785,9.090909,3.5999999,2.2145329,6.3549809,2.4149151,1.4310889,1.3951582,5,1,1,0,1.038,-1.02675,3.7019262,1,1,6,1,1,1,0,0,0,0.89738524,-0.89738524,0.33766669,0.28779694,45.216946,6.2365737,0,20.299505,12.949531,0,6.6995511,0,0,0,13.566921,5.6825762,33.931049,0,0.59011191,0.36782107,0.27398601,0.40988809,0.63217896,0.13590208,85.319946,53.180546,39.613625,59.262707,91.402107,19.649082,0.5,1,0,0,0,0,1,0,0,0,1,0,144.58266,0,0,0,144.58266,0,3,1,1,0,0,0.090909094,1.0038199,25.385227,23.871145,0,50.935009,3.185575,0,0,34.85754,0,40.897362,3.72932,7.0856161,42.170757,50.935009,8.0001755,2.7567475,34.85754,0,33.326015,78.940002,0.68403846,4.4594316,2.3280098,6.6127062,144.58266,157.50101,5.6825762,0,0,0,78.452576,46.880581,19.249496,154.125,150,14,52 Brc1cocc1,3-bromofuran,NIST2DMolFile,2.52,22037-28-1,12.892379,1,1,0,0,0,0,5,0,9,0,0,6,3,15.774438,1.7527152,0,1,4,0,0,3,0,0,1,0,0,2.2980053,-1.8190885,-0.65717036,0.73987633,2.055903,-1.6599947,-0.37331304,1.0152838,2.2594156,-1.5382792,-0.32646435,1.0743272,2.371155,6.485621,0,0,5,9,0,6,1,0,0,4,0,4.4057775,4.60426,2.2320509,2.6986706,2.8938468,2.3640687,0.91068363,1.3164966,0,0,1.2333766,3,0,-0.84807742,-0.379976,0.12816308,1.6501024,-0.53331596,-0.16974649,0.38146093,1.869572,-0.43595591,-0.13775945,0.44626841,1.9686441,0.68939531,1.5352061,1.5352061,1.991124,1.991124,-1.7808957,0,2.3540943,2.5740569,0,14,14,1,0,4.1666665,1.6326531,0.97959185,4.8095603,1.9473336,1.2068198,1.5609697,1,0,1,0,1.539,-2.07392,2.7905767,0,1,5,1,1,0,0,0,0,0.4924033,-0.4924033,0.37842134,0.9073658,0,18.060703,0,44.116947,0,0,0,43.624847,0,0,0,0,0,2.503756,0.97688264,0.42590895,0.023117373,0.023117373,0.57409102,0,105.8025,46.128605,2.503756,2.503756,62.17765,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,108.30626,0,0,0,108.30626,0,2,0,1,0,0,1,2.0421,0,0,0,0,0,12.56245,0,57.456043,0,45.954094,2.6408,9.5073462,0,3.0551045,0,0,57.456043,0,45.954094,13.14,0.91829586,3.5849626,1.4294733,4.7962174,108.30626,116.70969,0,0,0,0,61.685551,46.620705,0,146.97099,26,2,26 OC/C=C/CCCCCC,2-Nonen-1-ol,NIST3DMolFile,3.77,22104-79-6,28.644274,1,0,0,1,1,0,0,0,28,1,2,10,9,31.017963,1.1077844,0,0,9,0,0,18,0,0,1,0,0,2.6585114,-2.6616738,-0.54669297,0.6106177,2.5927694,-2.4893498,-0.46324834,0.57123554,2.7657545,-2.4084077,-0.42452306,0.73269999,2.8483205,19.677727,6,0.66666669,0,27,1,9,6,6,0.66666669,26,0,7.6568542,6.8445549,6.3973413,6.6568542,4.9142137,4.1731644,3.8569367,4.2071066,0,0,0.68252403,9,0,-0.8013131,-0.33892861,0.068946458,2.3160172,-0.87302363,-0.231264,-0.0003153446,2.4602213,-0.53177977,-0.1840294,0.17257002,2.5423133,1.3183358,2.8218844,1.6596675,3.4801397,3.4801397,-2.7331212,0,0.69314688,4.362637,0,14,14,1,0,10,9,9.1428576,9.1853733,8.1811314,8.2403517,7.5146747,1,1,1,0,2.609,-2.79073,4.54529,0,1,1,1,0,6,0,0,0,0.24330658,-0.24330658,0.85501432,0.88445276,124.25941,0,0,0,22.058474,0,0,15.808495,0,0,0,13.566921,0,0,0.79722965,0.16719712,0.077219337,0.20277037,0.83280289,0.12555103,140.06792,29.375416,13.566921,35.625397,146.31789,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,5,0,0,0,0,0,2.5053,25.385227,0,0,20.926258,0,0,0,35.286369,94.342026,33.326015,4.4984798,0,25.385227,0,0,0,129.6284,20.926258,33.326015,20.23,0.68007702,4.1699252,2.9572949,6.2278051,175.69331,181.82216,0,0,0,0,162.12639,0,13.566921,142.24199,165,7,34 OC/C=C/CCCCCCC,2-Decen-1-ol,NIST2DMolFile,4.1279998,22104-80-9,31.73786,1,0,0,1,1,0,0,0,31,1,2,11,10,33.922241,1.0942659,0,0,10,0,0,20,0,0,1,0,0,2.6985662,-2.6825972,-0.54669219,0.61061513,2.6129403,-2.5091503,-0.46324578,0.57123554,2.7865429,-2.4290795,-0.42452261,0.73269671,2.8685002,21.86414,7,0.69999999,0,30,1,10,7,7,0.69999999,29,0,8.3639612,7.5516615,7.1044478,7.3639612,5.4142137,4.6731644,4.3569369,4.7071066,0,0,0.67935735,10,0,-0.80223989,-0.33889076,0.068946317,2.3804202,-0.87302363,-0.23114166,-0.00031549507,2.5270097,-0.53195137,-0.1839416,0.17257009,2.604794,1.3183345,2.8896902,1.7274698,3.9896014,3.9896014,-3.2546663,0,0.69314688,4.8170228,0,14,14,1,0,11,10,10,10.18878,9.1853733,9.1171875,8.5079775,1,1,1,0,3.0510001,-3.3059499,5.0068307,0,1,1,1,0,7,0,0,0,0.24330658,-0.24330658,0.85501432,0.88445276,140.06792,0,0,0,22.058474,0,0,45.216946,0,0,0,13.566921,0,0,0.81396836,0.15339498,0.070844874,0.18603164,0.846605,0.11518677,155.8764,29.375416,13.566921,35.625397,162.12639,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,0,0,0,0,0,2.8954,25.385227,0,0,20.926258,0,0,0,35.286369,113.21043,33.326015,4.9601798,0,25.385227,0,0,0,148.4968,20.926258,33.326015,20.23,0.64681429,4.321928,3.1036434,6.5080428,191.5018,200.34964,0,0,0,0,177.93488,0,13.566921,156.269,220,8,38 OC/C=C\CCCCCCCCC,2-Dodecen-1-ol,NIST2DMolFile,5.092,22104-81-0,37.925034,0,0,1,2,1,0,0,0,37,1,2,13,12,39.691124,1.072733,0,0,12,0,0,24,0,0,1,0,0,2.76226,-2.7095885,-0.54669207,0.6106146,2.6389663,-2.5350029,-0.46324524,0.57123554,2.8132975,-2.4556413,-0.42452252,0.73269594,2.8946841,26.236967,9,0.75,0,36,1,12,9,9,0.75,35,0,9.7781744,8.9658756,8.5186615,8.7781744,6.4142137,5.6731644,5.3569369,5.7071066,0,0,0.67450678,12,0,-0.80290914,-0.33884403,0.068945937,2.4837062,-0.87302393,-0.23097891,-0.000315657,2.6332934,-0.53253543,-0.18382263,0.17257003,2.7053611,1.3183339,3.0255029,1.8632813,5.0084691,5.0084691,-4.297718,0,0.69314688,5.7257938,0,14,14,1,0,13,12,12,12.193914,11.191577,11.137456,10.497625,1,1,1,0,3.9349999,-4.33639,5.9292932,0,1,1,1,0,9,0,0,0,0.24330658,-0.24330658,0.85501432,0.88445276,171.68491,0,0,0,22.058474,0,0,76.833931,0,0,0,13.566921,0,0,0.84032995,0.13165818,0.06080582,0.15967008,0.8683418,0.098864265,187.49339,29.375416,13.566921,35.625397,193.74338,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,6,0,0,0,0,0,3.6756001,25.385227,0,0,20.926258,0,0,0,35.286369,150.94725,33.326015,5.8835802,0,25.385227,0,0,0,186.23361,20.926258,33.326015,20.23,0.5894835,4.5849624,3.3578677,6.9973397,223.11879,237.40459,0,0,0,0,209.55186,0,13.566921,184.323,364,10,46 OC(CCC)c1ccccc1, Benzyl alcohol a-propyl- (S)-(-)- (8CI),Chemidplus3DMolFile,2.9100001,22135-49-5,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.2304666,-2.5876937,-0.62423921,0.69768339,2.5529978,-2.4390268,-0.53807992,0.68791229,2.705339,-2.345134,-0.49918973,0.80935162,2.7966557,15.304898,3,0.27272728,6,25,0,11,4,3,0.27272728,19,0,8.1044483,6.8255286,6.378315,7.1044478,5.342535,4.0729127,3.8147137,4.7651849,1,1,0.70759177,7,0,-0.79211551,-0.38942745,0.079469472,2.302464,-0.77995646,-0.26386139,0.13845132,2.445751,-0.52854359,-0.21605732,0.19305076,2.5558255,1.3259712,3.3846524,2.2142899,2.490876,2.490876,-2.1496673,0,3.0649529,4.6259947,0,14,14,1,0,9.090909,4.7928996,2.8444445,7.1800485,3.686276,2.136106,2.4061491,1,1,1,0,2.902,-2.2000999,4.7485452,0,1,6,1,1,3,0,0,0,0.22248523,-0.22248523,0.78314924,0.98118633,63.233978,0,0,8.458519,0,0,0,79.042473,0,0,0,13.566921,0,0,0.91742688,0.56365383,0.082573123,0.082573123,0.43634614,0,150.73497,92.60939,13.566921,13.566921,71.692497,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.3019,0,0,0,164.3019,0,4,0,1,0,0,1,2.6156001,25.385227,0,0,0,3.185575,0,0,88.215919,44.20546,33.326015,4.6420798,0,25.385227,0,9.6542244,0,125.95274,0,33.326015,20.23,0.68403846,4.4594316,2.5454869,6.5837879,164.3019,192.35526,0,0,0,0,150.73497,0,13.566921,150.22099,164,12,48 ClCCCCCCC#N,7-Chloroheptane-1-nitrile,Chemidplus3DMolFile,3.2869999,22819-91-6,23.601517,1,0,0,1,1,0,0,0,21,0,1,9,7,29.567631,1.4079825,0,0,7,1,0,12,0,1,0,0,0,2.6038775,-2.6391816,-0.22379425,0.1646959,2.5989149,-2.5028155,-0.056450151,0.48347136,2.7437644,-2.3959455,-0.0080110393,0.50596935,2.8445439,14.198484,5,0.625,0,20,0,8,7,6,0.75,19,1,6.9497476,6.3237476,4.7426405,4.9497476,4.4142137,3.8789439,2.8535533,3,0,0,0.80227965,8,0,-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 Clc1ncc([N+](=O)[O-])c(C)c1,2-chloro-4-methyl-5-nitro-pyridine,NIH3DMolFile,3.4200001,23056-33-9,19.877966,1,1,0,0,1,0,6,0,16,0,1,11,7,32.880585,2.0550365,0,0,6,1,0,5,0,2,2,0,0,2.4838595,-2.215775,-0.31354097,0.39840251,2.2992032,-2.1269,-0.16741416,0.54000455,2.3995588,-1.986336,-0.099252172,0.64500415,2.5303068,8.4620352,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.4995179,3.6547005,4.1462646,5.1090608,3.2535329,1.6160254,2.1354284,0,0,0.98939168,6,0,-0.71296811,-0.41828209,-0.0091123339,2.0470352,-0.80940139,-0.17090179,0.15724415,2.1542213,-0.4911795,-0.10390093,0.25100052,2.2886896,4.932096,2.4766829,2.4766829,2.273001,2.273001,-2.6976333,0,4.4953232,4.0792627,0,14,14,1,0,9.090909,3.5999999,2.2145329,7.3529134,2.8433692,1.7121761,1.9006407,4,0,1,0,1.938,-2.1229899,4.0593987,1,1,6,1,1,1,0,0,0,0.80391377,-0.80391377,0.37682566,0.32125923,45.216946,6.2365737,9.0107584,20.299505,0,0,6.6995511,0,29.581947,0,0,5.6825762,33.931049,0,0.70436937,0.44169575,0.25286546,0.29563066,0.55830425,0.042765211,110.34573,69.195572,39.613625,46.313175,87.463333,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,156.65891,0,0,0,156.65891,0,3,1,1,0,0,0.18181819,1.95162,0,23.871145,0,50.935009,3.185575,0,3.0717793,34.85754,0,75.231407,4.0638399,7.0856161,16.78553,50.935009,6.2573543,2.7567475,34.85754,0,72.474655,58.709999,0.68403846,4.4594316,2.3280098,6.6127062,156.65891,169.32727,5.6825762,0,0,0,108.03452,42.941807,5.6825762,172.571,150,14,52 Clc1c([N+](=O)[O-])c(C)ccn1,4-Picoline 2-chloro-3-nitro- (6CI 8CI),NIH3DMolFile,3.29,23056-39-5,19.877966,1,1,0,0,1,0,6,0,16,0,1,11,7,32.880585,2.0550365,0,0,6,1,0,5,0,2,2,0,0,2.602212,-2.2165408,-0.31312951,0.39285386,2.3037293,-2.1258318,-0.17950656,0.5907709,2.40468,-1.9857072,-0.078690723,0.67203701,2.5319176,8.4620352,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.4995179,3.6547005,4.1462646,5.1258979,3.259516,1.6220084,2.1522653,0,0,0.98939168,5,0,-0.71626425,-0.41824275,-0.019442685,2.0499084,-0.80943406,-0.17940627,0.23187764,2.1587536,-0.49095482,-0.10856783,0.29253963,2.2908769,4.8514638,1.9742187,1.9742187,2.4395435,2.4395435,-2.8084724,0,4.4969296,4.0794787,0,14,14,1,0,9.090909,3.5999999,1.9753087,7.3529134,2.8433692,1.5272188,1.9006407,4,0,1,0,1.9,-2.1229899,4.0631371,1,1,6,1,1,1,0,0,0,0.79843408,-0.79843408,0.39062065,0.32343593,45.216946,26.536079,0,0,9.0107584,0,6.6995511,0,29.581947,0,0,5.6825762,33.931049,0,0.646851,0.44169575,0.25286546,0.353149,0.55830425,0.10028354,101.33497,69.195572,39.613625,55.323933,87.463333,15.710309,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,156.65891,0,0,0,156.65891,0,3,0,1,0,0,0.36363637,1.95162,0,23.871145,0,50.935009,3.185575,0,3.0717793,34.85754,0,75.231407,4.0638399,7.0856161,16.78553,50.935009,6.2573543,2.7567475,34.85754,0,72.474655,58.709999,0.68403846,4.4594316,2.139905,6.6383791,156.65891,169.32727,5.6825762,0,0,0,108.03452,42.941807,5.6825762,172.571,144,15,52 ClCCCCCCCCO,1-Octanol 8-chloro-,NIH3DMolFile,3.4879999,23144-52-7,28.397482,1,0,0,1,1,0,0,0,27,1,2,10,9,34.895096,1.2924109,0,0,8,1,0,17,0,0,1,0,0,2.6476049,-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 O=C(OC)C#CC,methyl but-2-ynoate,Chemidplus3DMolFile,3.4000001,23326-27-4,14.404758,1,1,0,0,1,0,0,0,13,0,1,7,4,18.986301,1.4604846,0,0,5,0,0,6,0,0,2,0,0,2.9370658,-2.1415701,-0.23581515,0.052991696,2.1488068,-2.2296441,-0.098687701,0.123,2.1496377,-1.9163914,0.048115008,0.1057,2.3761384,9.4332418,1,0.16666667,0,12,1,6,1,2,0.33333334,10,1,5.6986704,4.3164964,3.5,3.9915638,3.3080604,1.8164966,1,1.615355,0,0,0.77764767,5,0,-0.73906177,-0.41233948,-0.10700831,1.6390251,-0.85176289,-0.28279233,-0.037,1.6100688,-0.48222202,-0.11861627,-0.054299999,1.8848696,2.2242246,3.4744446,3.4744446,1.20233,1.20233,-1.11657,0,2.2305343,2.5919564,0,14,14,1,0,7,4.1666665,3.8399999,4.8110881,2.651566,2.236047,1.8224169,2,0,1,0,0.93099999,-1.2477601,2.7217119,0,1,1,1,0,1,0,0,0,0.6187278,-0.6187278,0.54950333,0.46707982,15.808495,29.408449,0,35.658428,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.75852472,0.2501052,0.12608106,0.2414753,0.7498948,0.11539423,96.683868,31.879171,16.070677,30.779177,95.58387,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.2857143,0.182708,0,7.7454643,34.862103,34.061146,0,35.383869,0,0,0,33.326015,2.5466001,34.862103,0,0,34.061146,0,0,7.7454643,68.709885,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,98.100998,50,5,24 O=C(OC)c1ccc(OCC)cc1,Benzoic acid 4-ethoxy- methyl ester,NIST2DMolFile,3.5799999,23676-08-6,28.007517,1,1,0,0,2,0,6,0,25,0,2,13,9,35.102688,1.4041075,0,0,10,0,0,12,0,0,3,0,0,2.2428453,-2.3905823,-0.51175761,0.43481454,2.351913,-2.3979182,-0.46038106,0.55728221,2.4082572,-2.1483476,-0.30155432,0.63507813,2.5987606,17.908484,3,0.23076923,6,25,1,13,2,4,0.30769232,18,0,9.681798,7.7412529,6.5165076,7.2675848,6.2743869,4.08777,2.7784741,3.6734333,0,0,0.78673035,9,0,-0.7920742,-0.40958178,-0.060193598,2.1635563,-0.88740534,-0.26386139,0.10594873,2.2723267,-0.51350594,-0.18743591,0.10615076,2.4356132,3.3422031,5.1968107,5.1968107,2.0071487,2.0071487,-2.2374659,0,4.4146433,4.997582,0,14,14,1,0,11.076923,5.671875,3.3240998,8.4107523,4.197648,2.4068284,2.7157981,3,0,1,0,2.1440001,-2.1442001,5.0553064,0,1,6,1,1,3,0,0,0,0.88485414,-0.88485414,0.33431074,0.3733758,92.642426,10.667059,22.058474,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,2.503756,0.82871163,0.095592082,0.095592082,0.1712884,0.90440792,0.075696312,161.0264,18.574432,18.574432,33.282932,175.73489,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,194.30933,0,0,0,194.30933,0,5,0,1,0,0,0.84615386,1.8719,10.999887,7.7454643,10.999887,20.926258,27.047791,35.383869,0,70.572739,0,38.569443,4.89505,34.862103,10.999887,0,8.4290028,0,70.572739,28.671722,68.709885,35.529999,0.6193822,4.7004399,2.856046,7.0520234,194.30933,213.67804,16.070677,0,0,0,161.0264,17.212255,16.070677,180.203,272,16,58 S=C=N[C@@H](C)c1ccccc1,L-alpha-Methylbenzyl isothiocyanate,NIST2DMolFile,5.6989999,24277-43-8,25.841137,1,1,0,0,2,0,6,0,20,0,2,11,8,29.379911,1.4689956,0,0,9,0,0,9,0,1,0,0,1,2.2400651,-2.4098885,-0.60284638,0.65768915,2.4041333,-2.2441437,-0.49589455,0.76346231,2.5666046,-2.1562293,-0.39282271,0.8078562,2.6635628,12.298863,2,0.18181819,6,20,2,11,2,2,0.18181819,12,0,8.1044483,7.1360602,5.4641018,6.3973413,5.342535,3.870887,2.7767091,3.7271802,1,0,0.7723847,7,0,-0.76113319,-0.37143344,0.072490752,2.1372657,-0.63489103,-0.24903281,0.15583901,2.3045595,-0.50287557,-0.16652425,0.20544735,2.4306304,3.2006395,2.1945195,2.1945195,2.637666,2.6376681,-2.9435329,0,4.4496408,4.8209291,4.9899013e-006,14,12.301906,1.0000659,2.9748107e-006,9.090909,4.7928996,2.8444445,7.0900249,3.6346498,2.103338,2.3427052,1,0,1,0,3.783,-2.83972,5.0779347,0,1,7,1,1,2,0,0,0,0.32696208,-0.32696208,0.4917762,0.72980726,31.616989,0,6.6995511,31.384512,0,0,0,79.042473,22.275568,0,0,5.6825762,0,0,0.96784085,0.60554391,0.032159153,0.032159153,0.39445609,0,171.01909,107.00062,5.6825762,5.6825762,69.70105,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,176.70168,0,0,0,176.70168,0,4,1,1,0,0,0,2.9459,0,13.945737,0,0,3.185575,16.78553,0,88.215919,3.9819686,78.518044,4.9994998,0,16.78553,0,7.1675434,0,88.215919,13.945737,78.518044,44.450001,0.68403846,4.4594316,2.5454869,6.5837879,176.70168,199.60521,37.067089,0,0,0,117.35902,22.275568,37.067089,163.244,164,12,48 Nc1c(C(C)C)cccc1C(C)C,Benzenamine 2 6-bis(1-methylethyl)-,DSSTox2DMolFile,3.76,24544-04-5,34.889069,0,0,1,1,0,0,6,0,32,1,1,13,12,36.269829,1.1334321,0,0,12,0,0,19,0,1,0,0,0,2.6282084,-2.5751042,-0.27725103,0.37009317,2.5211072,-2.4554582,-0.14189646,0.49633756,2.684891,-2.3031642,-0.13995701,0.50302058,2.803586,20.110933,2,0.15384616,6,32,0,13,2,2,0.15384616,26,0,10.008072,8.9641018,8.3867512,9.0080719,6.036581,4.9194436,4.6307683,5.4592309,0,0,0.6810959,6,0,-0.81078261,-0.28874329,-0.0060357698,2.5038018,-1.3346487,-0.15402931,0.1109679,2.6595337,-0.52217674,-0.12429935,0.085427359,2.7804852,0.99779761,3.918226,1.2945131,3.7012687,3.7012687,-3.0390339,0,3.3093917,5.7194209,0,14,14,1,0,11.076923,4.4814816,2.4793389,8.7061253,3.444684,1.8698815,2.3069115,1,2,1,0,3.516,-3.4875801,5.7174249,1,1,6,1,1,2,0,0,0,0.12766758,-0.12766758,0.48597515,0.79154831,122.05088,6.6995511,0,0,0,0,0,51.842564,0,17.742489,0,0,0,0,1,0.35084522,0,0,0.64915478,0,198.33548,69.585052,0,0,128.75043,0,0.5,1,0,0,0,0,1,0,0,0,1,0,198.33548,0,0,0,198.33548,0,3,0,1,0,0,1,3.5156,32.897186,0,0,0,6.37115,0,8.8215923,52.929554,0,136.06081,5.9032402,0,0,0,15.192742,2.7567475,85.826744,0,133.30406,26.02,0.6193822,4.7004399,2.440851,7.1213942,198.33548,232.18315,0,0,0,17.742489,180.59299,0,17.742489,177.291,234,19,62 OCC(N)C(CC)C,2-Amino-3-methylpentan-1-ol,NIST2DMolFile,2.3410001,24629-25-2,22.463896,1,1,0,0,2,0,0,0,23,2,4,8,6,29.928791,1.3012518,0,0,6,0,0,15,0,1,1,0,0,3.2924781,-2.707674,-0.2947304,0.39148358,2.6572714,-2.8186467,-0.23479481,0.43523803,2.6938915,-2.4570994,-0.2079238,0.4507165,2.9044807,15.738105,3,0.42857143,0,22,0,7,5,3,0.42857143,22,0,6.5689139,5.5934782,4.5689139,4.5689139,3.718744,3.083848,2.4342871,2.4342871,2,2,0.75001532,5,0,-0.83043635,-0.25788835,0.013103191,2.3320687,-1.3636583,-0.20135137,0.035982411,2.3549037,-0.53131551,-0.15128075,0.06612926,2.5458663,3.3612137,3.4235082,1.3262069,-1.6890005,0.73612905,-0.57870078,0,0,3.4081724,0.99625421,14,4.5751719,1.0249736,3.3308475,8,3.9375,2.8125,8,3.9375,2.8125,3.9375,2,3,1,0,0.55599999,-0.32532999,3.4495533,0,1,0,1,0,3,0,0,0,0.34894976,-0.34894976,0.57581872,0.62704331,76.833931,0,6.6995511,0,22.058474,0,0,0,0,17.742489,0,13.566921,0,0,0.73977327,0.22870049,0.099099964,0.26022673,0.77129948,0.16112676,101.27597,31.30941,13.566921,35.625397,105.59196,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,136.90137,0,0,0,136.90137,0,3,0,0,0,0,0.25,0.35210001,58.282413,0,3.9819686,20.926258,4.4107962,0,0,0,18.868406,66.652031,3.4516201,0,25.385227,4.4107962,3.9819686,32.897186,18.868406,20.926258,66.652031,46.25,0.75787848,3.8073549,2.1055162,5.6514521,136.90137,136.09322,0,0,0,0,105.59196,0,31.30941,117.192,68,8,30 O=Cc1c(O)c(O)ccc1,2 3-Dihydroxybenzaldehyde,NIST3DMolFile,3.1110001,24677-78-9,18.726757,1,1,0,0,3,0,6,0,16,2,5,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.4814472,-2.1780617,-0.64700395,0.71542823,2.1919644,-2.04512,-0.58942133,0.73365885,2.3970273,-1.8694866,-0.49132803,0.85129738,2.4978776,7.517242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.7532187,2.7156079,2.032692,2.8914115,0,0,0.8750453,5,0,-0.75664848,-0.46064362,0.17810443,1.9964706,-0.77462381,-0.28615817,0.14685068,2.1702728,-0.43189535,-0.22660302,0.26709238,2.2845752,3.2308817,6.3872776,2.210166,1.0723529,0.86614746,-1.1962396,0,4.3495674,3.6256871,-0.70289624,6.6269131,14,1.9816149,0.72288638,8.1000004,3.4082839,1.75,5.5951948,2.2441437,1.107373,1.2556422,3,2,1,0,1.2130001,-0.66709,3.5845408,0,1,6,1,1,1,0,0,0,0.65851635,-0.65851635,0.35880914,0.42986393,47.425484,2.2085397,0,16.917038,22.058474,0,0,0,0,0,27.133842,0,13.566921,0,0.72449684,0.31475267,0.10491756,0.27550316,0.6852473,0.1705856,93.684906,40.700764,13.566921,35.625397,88.609535,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.3103,0,0,0,129.3103,0,3,1,1,0,0,0,0.91030002,50.770454,0,20.14522,0,27.047791,0,0,52.929554,0,10.486856,3.5159099,23.862217,50.770454,0,13.672431,0,52.929554,0,20.14522,57.529999,0.72192812,4.321928,2.1344709,6.3420124,129.3103,150.9339,13.566921,0,0,0,66.551064,22.058474,40.700764,138.12199,113,13,46 O=C(OCC)CC(O)C,Butyric acid 3-hydroxy- ethyl ester (-)- (8CI),Name2DMolFile,1.47,24915-95-5,20.967516,1,1,0,0,2,0,0,0,21,1,3,9,5,28.954453,1.3787835,0,0,6,0,0,12,0,0,3,0,0,3.1777096,-2.5091486,-0.31642428,0.23662052,2.5430655,-2.5597022,-0.24379534,0.24219544,2.509762,-2.290756,-0.10211888,0.29400066,2.7545955,15.992484,3,0.375,0,20,1,8,3,4,0.5,19,0,7.276021,5.7552738,4.4915638,4.5689139,4.1639023,3.0013812,2.0462587,2.1009536,1,1,0.83387703,6,0,-0.79740727,-0.35148787,-0.035756677,2.115202,-0.87492067,-0.30041853,-0.027428249,2.0952954,-0.52488661,-0.16000429,0.016946977,2.3144546,3.6449025,5.3935733,4.1723351,0.40587884,0.40587884,-0.56804061,0,0.95514745,3.3948531,0,14,14,1,0,9,4.8395061,5.8775511,8.0597343,4.2673211,5.1055713,3.821497,3,1,1,0,0.25600001,-0.33250999,3.4243512,0,1,0,1,0,3,0,0,0,0.78803718,-0.78803718,0.34828568,0.38233632,58.816898,0,15.808495,30.516994,0,14.708499,0,0,0,0,0,13.566921,13.566921,2.503756,0.70334774,0.19826007,0.19826007,0.29665226,0.80173993,0.098392189,105.14239,29.637598,29.637598,44.346096,119.85088,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,149.48848,0,0,0,149.48848,0,3,0,0,0,0,0.66666669,0.3204,25.385227,7.7454643,41.330753,20.926258,0,0,0,0,18.868406,66.652031,3.2930801,34.862103,25.385227,0,6.4686494,0,18.868406,28.671722,66.652031,46.529999,0.71696228,4,2.4313922,5.9750462,149.48848,143.98166,13.566921,0,0,0,105.14239,17.212255,27.133842,132.159,102,7,34 O=Cc1cc(C#N)ccc1,m-Formylbenzonitrile,NIST2DMolFile,2.98,24964-64-5,19.315966,1,1,0,0,2,0,6,0,15,0,2,10,6,22.993719,1.5329145,0,0,8,0,0,5,0,1,1,0,0,2.3010907,-2.1439605,-0.64563441,0.68876857,2.1567404,-2.054785,-0.5531435,0.76861799,2.2646132,-1.8286618,-0.46375155,0.8682971,2.474947,7.0840349,1,0.1,6,15,1,10,0,2,0.2,7,1,7.3973413,5.2422132,4.3867512,5.3973413,4.8637033,2.8193514,2.3600423,3.4494898,0,0,0.76349443,6,0,-0.73063779,-0.42110589,0.12374633,1.9555718,-0.77302128,-0.30653632,0.2040423,2.0598385,-0.39571938,-0.20728725,0.27764183,2.2568352,3.4172106,3.2554326,3.2554326,1.9324793,1.9324793,-2.2446363,0,5.2359557,3.8311648,0,14,14,1,0,8.1000004,4,2.2857144,4.671844,2.1428027,1.151104,1.001084,2,0,1,0,1.53,-1.74192,3.9407077,0,1,6,1,1,2,0,0,0,0.47397509,-0.47397509,0.49405879,0.59738255,65.44252,2.2085397,20.299505,0,22.058474,0,0,0,0,0,17.742489,0,13.566921,0,0.74790698,0.22155218,0.096002474,0.25209302,0.77844781,0.15609056,105.69305,31.30941,13.566921,35.625397,110.00904,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,141.31845,0,0,0,141.31845,0,3,1,1,0,0,0.80000001,1.370784,0,0,20.14522,47.661102,30.233366,0,0,70.572739,0,0,3.6544499,23.862217,31.059357,0,22.972897,0,70.572739,0,20.14522,40.860001,0.72192812,4.321928,2.3375406,6.3134742,141.31845,165.15379,31.30941,0,0,0,67.651054,42.357979,31.30941,131.134,121,11,44 BrCCCCCC(=O)OCC,Hexanoic acid 6-bromo- ethyl ester,NIST2DMolFile,3.5940001,25542-62-5,28.735895,1,0,0,1,1,0,0,0,26,0,1,11,8,37.608074,1.4464644,0,1,8,0,0,15,0,0,2,0,0,2.983798,-2.6126797,-0.16969225,0.050266396,2.5917563,-2.5149429,-0.018775692,0.415842,2.7113044,-2.3696051,0.066795431,0.43557212,2.8397369,20.562105,6,0.60000002,0,25,1,10,6,7,0.69999999,24,0,8.5270977,8.523098,5.7426405,5.8199911,5.3080606,5.1463137,3.0606601,3.115355,0,0,1.0101776,9,0,-0.78609556,-0.32409608,-0.1097336,2.2601528,-0.84528017,-0.19143707,0.073080301,2.3509493,-0.52839488,-0.10546808,0.14849526,2.4866693,2.752728,4.3366456,4.3366456,2.2351944,2.2351944,-2.1343656,0,0.9550913,4.7235126,0,14,14,1,0,11,8.1000004,7.9012346,12.606469,9.4167204,9.3021498,10.791963,2,0,1,0,2.5739999,-1.90668,5.0001311,1,1,0,1,0,6,0,0,0,0.64638209,-0.64638209,0.42058015,0.46622181,76.833931,31.660658,0,22.058474,0,14.708499,0,0,43.624847,0,0,0,13.566921,2.503756,0.84982622,0.29125866,0.078409955,0.15017375,0.70874137,0.071763799,174.17792,59.695526,16.070677,30.779177,145.26157,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,204.95709,0,0,0,204.95709,0,5,1,0,0,0,0.27272728,2.5048001,0,7.7454643,34.862103,39.664192,0,0,0,0,75.473625,79.280106,4.8895001,34.862103,0,0,0,0,75.473625,47.409657,79.280106,26.299999,0.64681429,4.321928,2.9434087,6.5337758,204.95709,205.89449,13.566921,0,0,0,174.17792,17.212255,13.566921,223.11,202,9,40 OC(CO)CC,(+/-)-1 2-butanediol,NIST3DMolFile,0.95200002,26171-83-5,15.31193,1,1,0,0,2,0,0,0,16,2,4,6,4,20.78072,1.298795,0,0,4,0,0,10,0,0,2,0,0,2.7541847,-2.5705562,-0.46103531,0.59285319,2.5582943,-2.6289001,-0.53715402,0.47240847,2.5641248,-2.3448682,-0.38606161,0.65315604,2.7764263,10.93207,2,0.40000001,0,15,0,5,4,2,0.40000001,15,0,4.9915638,3.8859911,2.9915638,2.9915638,2.8080604,2.0980301,1.5236033,1.5236033,1,1,0.83147281,4,0,-0.79813051,-0.31464508,0.10256001,2.0302505,-0.92270154,-0.35152379,-0.0087631159,2.031256,-0.52831423,-0.20924188,0.1503939,2.2241075,2.6185932,4.1791463,1.7374849,-0.004089274,-0.004089274,0.089936845,0,0,2.3475671,0,14,14,1,0,6,3.2,3,6,3.2,3,3.2,2,2,1,0,-0.022,0.28556001,2.3911366,0,1,0,1,0,2,0,0,0,0.43791553,-0.43791553,0.49031287,0.50313646,45.216946,0,0,8.458519,22.058474,0,0,0,0,0,0,27.133842,0,0,0.5217908,0.26377395,0.26377395,0.47820917,0.73622602,0.21443522,53.675465,27.133842,27.133842,49.192318,75.73394,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,102.86778,0,0,0,102.86778,0,2,0,0,0,0,0.33333334,-0.25040001,50.770454,0,6.4686494,20.926258,0,0,0,0,18.868406,33.326015,2.3383601,0,50.770454,0,6.4686494,0,18.868406,20.926258,33.326015,40.459999,0.85240519,3.321928,1.8256052,4.7600174,102.86778,96.26532,0,0,0,0,75.73394,0,27.133842,90.122002,31,4,20 O=C(OC)c1ccc(C(C)(C)C)cc1,methyl 4-tert-butylbenzoate,Chemidplus3DMolFile,3.9200001,26537-19-9,33.392689,1,1,0,0,1,0,6,0,30,0,1,14,11,38.187168,1.2729056,0,0,12,0,0,16,0,0,2,0,0,2.4082985,-2.6311319,-0.29779398,0.17945515,2.5770173,-2.536056,-0.084401533,0.24986675,2.6788013,-2.3690655,-0.041701742,0.32294968,2.8452384,20.365313,1,0.071428575,6,30,1,14,2,3,0.21428572,23,0,10.767585,9.1258974,8.3094015,9.0604782,6.4477072,4.6378636,3.8213673,4.7550015,0,0,0.73365611,8,0,-0.79224324,-0.37111518,-0.09573777,2.4299555,-0.83115053,-0.21971339,-0.02483478,2.5392098,-0.5215345,-0.14259127,0.010161647,2.6943181,2.412179,4.1642404,4.1642404,3.8570452,3.8570452,-3.8498101,0,4.2134967,5.6992483,0,14,14,1,0,12.071428,4.6799998,3.2727273,9.3661032,3.5535426,2.4440584,2.3773463,2,0,1,0,3.346,-3.78619,5.7347145,0,1,6,1,1,2,0,0,0,0.58549803,-0.58549803,0.50523543,0.50437444,119.84234,2.2085397,0,35.658428,0,14.708499,0,33.825527,0,0,0,0,16.070677,0,0.86155087,0.22444022,0.072288185,0.1384491,0.77555978,0.066160917,191.53484,49.896206,16.070677,30.779177,172.4178,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,222.31401,0,0,0,222.31401,0,4,0,1,0,0,0.85714287,2.7707,0,7.7454643,10.999887,0,30.233366,35.383869,0,70.572739,0,99.978043,5.64815,34.862103,0,0,6.37115,0,70.572739,7.7454643,135.36191,26.299999,0.59167278,4.8073549,2.7971213,7.2853026,222.31401,240.07159,13.566921,0,0,0,191.53484,17.212255,13.566921,192.258,316,19,68 OCC(CN)(C)C,1-Propanol 3-amino-2 2-dimethyl-,NIST2DMolFile,2.075,26734-09-8,19.37031,1,1,0,0,2,0,0,0,20,2,4,7,5,26.723206,1.3361603,0,0,5,0,0,13,0,1,1,0,0,3.3604352,-2.6965585,0.02360931,0.097580031,2.655673,-2.7831318,0.092140295,0.1838,2.662885,-2.4503579,0.099413335,0.14014496,2.8980513,13.551691,2,0.33333334,0,19,0,6,4,2,0.33333334,19,0,5.9142137,4.9387774,3.9142137,3.9142137,3.1213202,2.4315829,1.7071068,1.7071068,0,0,0.76604795,4,0,-0.83789849,-0.1880486,-0.06241997,2.2605405,-1.3635709,-0.12892777,-0.012084316,2.2663956,-0.52929157,-0.066477925,-0.054299999,2.4723878,3.3789251,3.328001,1.4187806,-2.6030314,0.22771534,-0.24286564,0,0,2.9537866,0.99853283,14,4.1671147,1.0110996,3.8896337,7,2.34375,2.6666667,7,2.34375,2.6666667,2.34375,2,3,1,0,-0.121,0.31533,2.9663444,0,1,0,1,0,2,0,0,0,0.35167938,-0.35167938,0.52145684,0.62664354,58.816898,0,20.299505,22.058474,0,0,0,0,0,17.742489,0,13.566921,0,0,0.897596,0.23632546,0.102404,0.102404,0.76367456,0,118.91737,31.30941,13.566921,13.566921,101.17488,0,0.5,1,0,0,0,0,1,0,0,0,1,0,132.48428,0,0,0,132.48428,0,2,0,0,0,0,1,-0.036400001,58.282413,0,0,39.365837,0,0,0,0,0,66.652031,2.99212,0,25.385227,0,0,32.897186,0,39.365837,66.652031,46.25,0.80309099,3.5849626,1.7723389,5.2655835,132.48428,117.56574,0,0,0,0,101.17488,0,31.30941,103.165,44,6,28 ClC(C(=O)N)C,2-chloropropanamide,Chemidplus3DMolFile,1.558,27816-36-0,13.362758,1,1,0,0,1,0,0,0,12,1,2,6,3,22.754887,1.8962406,0,0,3,1,0,6,0,1,1,0,0,3.077395,-2.3569102,-0.21459895,0.26081768,2.4245446,-2.5831454,-0.10502539,0.37727499,2.3902962,-2.1185334,-0.048628587,0.45493725,2.6688635,7.2772422,1,0.2,0,11,1,5,2,1,0.2,10,0,5.1547008,4.1968422,2.0773504,2.1547005,2.6427345,2.0134783,0.86602539,0.91068363,1,1,1.0208657,3,0,-0.81997055,-0.28814885,0.021986671,1.8003705,-1.370465,-0.16925949,0.10111192,1.7852576,-0.49371383,-0.12085339,0.18630958,2.0450602,2.2730858,6.1708436,1.4421492,0.18651393,0.18651393,-0.48772812,0,1.013545,2.4158995,0,14,14,1,0,6,2.2222223,3,5.9521275,2.2003334,2.9648428,2.1827774,2,2,1,0,0.077,-0.96158999,2.4957006,1,1,0,1,0,1,0,0,0,0.47793189,-0.47793189,0.60335594,0.55925828,29.408449,0,0,4.5197463,0,12.949531,0,0,0,47.324436,0,0,13.566921,0,0.75395119,0.56501693,0.12588879,0.24604878,0.43498307,0.12015998,81.252632,60.891357,13.566921,26.516451,46.877728,12.949531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,107.76908,0,0,0,107.76908,0,2,1,0,0,0,0.16666667,0.098999999,32.897186,5.2587838,28.588043,0,0,0,0,0,0,72.474655,2.4509399,23.862217,0,0,4.7258277,32.897186,0,5.2587838,72.474655,43.09,0.85240519,3.321928,1.5655962,4.7883415,107.76908,99.417587,13.566921,0,0,17.742489,63.510143,12.949531,31.30941,107.54,29,4,22 Clc1c([N+](=O)[O-])c([N+](=O)[O-])cc(Cl)c1,Benzene 1 5-dichloro-2 3-dinitro-,NIST2DMolFile,5.4200001,28689-08-9,21.661587,1,1,0,0,0,0,6,0,16,0,0,14,10,34.490227,2.1556392,0,0,6,2,0,2,0,2,4,0,0,2.7886784,-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 Oc1c(Cc2ccccc2)cccc1,2-benzylphenol,NIST3DMolFile,4.3099999,28994-41-4,31.683516,1,1,0,0,1,0,12,0,26,1,2,14,13,31.086166,1.1956217,0,0,13,0,0,12,0,0,1,0,0,1.7814181,-2.3594959,-0.60870367,0.66295868,2.3252327,-2.2426562,-0.50158066,0.76676261,2.4649055,-2.0604651,-0.46687561,0.81210548,2.6294618,13.118484,2,0.13333334,12,27,0,15,2,2,0.13333334,15,0,9.8031187,7.8504729,7.4032593,8.8031187,6.8601732,4.6687474,4.4451408,6.2828231,0,0,0.71742779,8,0,-0.76503021,-0.37423077,0.073462449,2.287493,-0.76214695,-0.25125158,0.15604234,2.4485788,-0.46649247,-0.20555413,0.1822795,2.5852022,0.86850768,4.4492111,2.6425622,3.1703327,3.170048,-3.2207444,0,6.3169546,5.7464781,-0.0031290909,9.5032206,14,1.0213953,0.0018683783,10.515555,5.1855955,2.994329,7.2358561,3.45398,1.9449898,1.7851787,1,1,1,0,3.6440001,-2.82586,5.8490953,0,1,12,1,2,2,0,0,0,0.21858896,-0.21858896,0.58192122,0.87047708,33.825527,15.808495,8.458519,0,0,0,0,112.868,0,0,13.566921,0,0,0,1,0.68518215,0,0,0.31481788,0,184.52747,126.43492,0,0,58.092545,0,0.5,1,0,0,0,0,1,0,0,0,1,0,184.52747,0,0,0,184.52747,0,4,0,2,0,0,1,2.98297,25.385227,0,0,0,6.37115,18.868406,0,158.78867,0,5.2434282,5.7354798,0,25.385227,0,11.614578,0,177.65706,0,0,20.23,0.61744827,4.9068904,2.7751696,7.2944336,184.52747,239.9433,0,0,0,0,170.96054,0,13.566921,184.23799,315,17,68 BrCC(=O)C=1C(=O)Oc2c(cccc2)C=1,2H-1-Benzopyran-2-one 3-(bromoacetyl)- (9CI),Name2DMolFile,5.658,29310-88-1,29.483551,1,1,0,0,2,0,6,0,22,0,2,15,10,35.647377,1.6203352,0,1,11,0,0,7,0,0,3,0,0,2.000277,-2.2717991,-0.57107365,0.59898037,2.3618236,-2.3377156,-0.50098991,0.68839848,2.4167173,-1.9622021,-0.40475035,0.76349533,2.6650736,12.774449,2,0.125,6,23,3,16,2,2,0.125,14,0,10.836499,9.2825642,6.0938582,7.1293921,7.2195454,5.4634805,3.2582538,4.5412416,0,0,1.02951,8,0,-0.73898041,-0.45863885,0.062027395,2.2284,-0.91144782,-0.34415528,0.15502965,2.329736,-0.41916886,-0.21586628,0.28932759,2.5352347,3.9550781,3.8747463,3.8747463,3.6378603,3.6378603,-3.9848635,0,6.3012729,5.7957883,0,14,14,1,0,11.484375,4.8884296,2.3971462,9.5354948,4.0006065,1.9386725,2.5431843,3,0,1,0,2.408,-4.2054701,5.8945217,1,1,11,1,2,2,0,0,0,0.89345688,-0.89345688,0.33896586,0.32483232,81.251015,2.2085397,24.310682,8.458519,0,0,14.708499,0,43.624847,0,0,0,29.637598,0,0.78282976,0.35877842,0.14514026,0.21717024,0.64122158,0.072029978,159.85361,73.262444,29.637598,44.346096,130.93726,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,204.19971,0,0,0,204.19971,0,4,1,2,0,0,0.46666667,1.9529999,10.999887,13.433075,47.724434,18.737934,3.185575,3.185575,0,70.572739,17.643185,51.197521,5.8855,47.724434,10.999887,0,11.614578,0,70.572739,49.814194,45.954094,43.369999,0.59002918,5,2.7017334,7.5227199,204.19971,252.56868,27.133842,0,0,0,151.39508,25.670774,27.133842,267.078,350,23,76 OC(C(c1ccccc1)c1ccccc1)C,alpha-Methyl-beta-phenylphenethyl alcohol,NIST2DMolFile,3.75,29338-49-6,37.870689,0,0,1,1,1,0,12,0,32,1,2,16,15,37.396641,1.168645,0,0,15,0,0,16,0,0,1,0,0,1.9796326,-2.5593655,-0.60959828,0.67222238,2.5492196,-2.5453098,-0.53807992,0.76588798,2.5994265,-2.307003,-0.47226933,0.81106061,2.8049867,17.491312,3,0.17647059,12,33,0,17,3,3,0.17647059,21,0,11.380469,9.3754168,8.9282036,10.380469,7.7876935,5.5675998,5.309401,7.2103434,1,1,0.70817775,8,0,-0.79757303,-0.3778393,0.07932514,2.501215,-0.87562656,-0.26386139,0.15580922,2.6196032,-0.52162111,-0.21605732,0.18323827,2.7799511,1.3254012,4.5124245,3.3761115,3.5509007,3.5509007,-3.4602363,0,6.1299071,6.6301341,0,14,14,1,0,12.456747,6.0743804,3.25,9.0254297,4.2972898,2.2581394,2.4240556,1,1,1,0,3.579,-3.1870401,6.7572412,0,1,12,1,2,3,0,0,0,0.27113238,-0.27113238,0.59029967,0.82043511,29.408449,2.2085397,0,8.458519,0,0,0,162.50203,0,0,0,13.566921,0,0,0.93723214,0.81458926,0.062767841,0.062767841,0.18541077,0,202.57753,176.06894,13.566921,13.566921,40.075508,0,0.5,1,0,0,0,0,1,0,0,0,1,0,216.14445,0,0,0,216.14445,0,4,0,2,0,0,1,3.1993001,25.385227,0,6.4686494,0,6.37115,0,4.4107962,176.43184,0,33.326015,6.64078,0,25.385227,0,17.250595,0,176.43184,0,33.326015,20.23,0.56510133,5.0874629,2.7296617,7.7256403,216.14445,276.99826,0,0,0,0,202.57753,0,13.566921,212.29199,423,22,78 Brc1ccc(-c2ccc(O)cc2)cc1,4-(4-bromophenyl)phenol,Chemidplus3DMolFile,5.3099999,29558-77-8,30.973137,0,0,1,1,1,0,12,0,23,1,2,14,13,32.49305,1.4127413,0,1,12,0,0,9,0,0,1,0,0,1.8016256,-2.2439544,-0.64444959,0.70268923,2.197403,-2.0245094,-0.53807992,0.8382293,2.4314167,-1.8977282,-0.49986199,0.94335741,2.5533824,11.128863,1,0.06666667,12,24,0,15,1,1,0.06666667,12,0,9.9662552,9.0299768,6.6188021,7.9662552,6.7540202,5.0983219,3.8927345,5.5993195,0,0,0.94742841,9,0,-0.7655077,-0.38367572,0.08237198,2.2035198,-0.7616787,-0.26386139,0.17050374,2.4233868,-0.42957836,-0.21605732,0.30808803,2.5373659,1.1578345,4.284091,2.4450786,3.8809397,3.8777714,-3.816807,0,6.6309724,5.9342484,-0.013346533,8.8687963,14,1.0734389,0.0080103073,10.515555,4.6799998,2.75,8.7726383,3.8453023,2.2332821,2.4095318,1,1,1,0,4.3559999,-4.5397,6.1172051,0,1,12,1,2,1,0,0,0,0.23895328,-0.23895328,0.5477584,0.79494363,133.13724,0,8.458519,0,0,0,0,43.624847,0,0,13.566921,0,0,0,1,0.28770301,0,0,0.71229702,0,198.78754,57.191769,0,0,141.59576,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,198.78754,0,0,0,198.78754,0,5,0,2,0,0,1,3.8217001,25.385227,0,0,0,0,3.0551045,0,147.51663,0,51.197521,6.12428,0,25.385227,3.0551045,5.2434282,6.37115,141.14548,0,45.954094,20.23,0.61744827,4.9068904,2.8380249,7.2784166,198.78754,253.35423,0,0,0,0,185.22061,0,13.566921,249.10699,315,18,70 O=[N+]([O-])c1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1,2 4 6-Trinitrophenol,IndexNet2DMolFile,2.8399999,29663-11-4,21.474379,1,1,0,0,1,0,6,0,19,1,2,16,9,36.039589,1.8968204,0,0,6,0,0,3,0,3,7,0,0,2.825423,-2.0768003,-0.40889814,0.60048771,2.3712707,-2.0555043,-0.36245573,0.51613373,2.4639239,-1.9212031,-0.23968752,0.75833958,2.5148427,7.0476208,3,0.1875,6,19,3,16,0,3,0.1875,10,0,12.455666,7.3930445,3.1547005,3.7236147,7.3411117,3.6445727,1.6547005,2.2996597,0,0,1.1372002,6,0,-0.7168768,-0.41832498,0.15310721,2.2237191,-0.81306124,-0.1798901,0.054835163,2.3074958,-0.49550107,-0.15805942,0.27549195,2.3905437,8.9256821,5.5896153,2.7592583,2.028554,1.9257298,-2.9510679,0,6.8346047,4.8814888,-0.99993455,2.8160102,14,1.0006963,5.7434855,14.0625,5.5576558,3.25,9.664875,3.7139659,2.1262858,2.2434385,10,1,1,0,1.473,-3.39362,4.3019753,1,1,6,1,1,3,1,0,0,1.7264303,-1.7264303,0.1883671,0.14961122,0,12.084102,0,31.616989,0,8.458519,20.098654,0,0,0,13.566921,0,101.79314,0,0.30523676,0.61486566,0.54255438,0.69476324,0.38513437,0.15220886,57.268013,115.36006,101.79314,130.35031,72.258263,28.557173,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,187.61833,0,0,0,187.61833,0,4,1,1,0,0,0,1.1168,25.385227,21.256849,0,152.80502,0,0,0,35.286369,0,13.513671,4.8070002,21.256849,25.385227,152.80502,5.2434282,8.2702427,35.286369,0,0,157.69,0.54356444,5,2.5552752,7.7445035,187.61833,198.80403,0,0,0,0,72.258263,101.79314,13.566921,229.10399,408,25,78 O=Cc1cc(OC)c(OC)c(O)c1,3 4-Dimethoxy-5-hydroxybenzaldehyde,NIST3DMolFile,2.6099999,29865-90-5,25.715931,0,0,1,1,4,0,6,0,23,1,5,13,8,34.29332,1.4910139,0,0,9,0,0,10,0,0,4,0,0,2.6005721,-2.2916312,-0.47881061,0.31916082,2.2730374,-2.2789121,-0.38201872,0.40709126,2.4675846,-2.0128322,-0.20907737,0.53851485,2.5599236,15.72207,3,0.23076923,6,23,1,13,1,3,0.23076923,16,0,9.8449354,7.4040093,5.7320509,6.4307213,6.2230754,3.6274295,1.9433757,2.7079082,0,0,0.85098189,7,0,-0.78194463,-0.42309016,-0.090787679,2.1703694,-0.8900491,-0.31166843,0.033527087,2.3369968,-0.48451164,-0.17273353,0.063771673,2.4450381,4.2836976,6.8198557,4.8064299,1.2279419,1.2282521,-1.6600614,0,4.517693,4.7371297,-0.036080077,8.4267731,14,1.1679847,0.021907298,11.076923,5.0242214,2.4793389,8.4107523,3.7183318,1.7951758,2.4056897,4,1,1,0,1.2587399,-1.1298,4.721034,0,1,6,1,1,3,0,0,0,1.1202339,-1.1202339,0.20913847,0.29069465,33.825527,0,16.917038,79.775375,22.058474,0,0,0,0,0,13.566921,0,13.566921,5.0075121,0.78002709,0.1740025,0.10055574,0.21997292,0.82599753,0.11941718,144.08487,32.141354,18.574432,40.632908,152.57642,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,184.71777,0,0,0,184.71777,0,4,1,1,0,0,0.84615386,1.2219,47.385002,0,20.14522,0,27.047791,70.767738,0,35.286369,0,15.730285,4.6598301,23.862217,47.385002,0,18.915859,0,35.286369,0,90.912956,55.759998,0.6193822,4.7004399,2.4958198,7.1174631,184.71777,202.23109,18.574432,0,0,0,130.51794,22.058474,32.141354,182.175,238,19,60 O=Cc1cc2c(-c3c(cccc3)C2)cc1,Fluorene-2-carboxaldehyde,NIST2DMolFile,4.4990001,30084-90-3,32.109928,0,0,1,1,1,0,12,0,25,0,1,15,13,29.574156,1.1829662,0,0,14,0,0,10,0,0,1,0,0,1.7124658,-2.2753141,-0.56787497,0.61826766,2.4039543,-2.1869404,-0.44847393,0.73404288,2.5536647,-1.984663,-0.41388395,0.78343314,2.7346077,11.89007,1,0.05882353,12,27,1,17,0,1,0.05882353,14,0,10.250712,8.2341576,7.8259091,9.2507124,7.3813415,5.0468683,4.8111663,6.6742344,0,0,0.73521096,8,0,-0.75693691,-0.3729735,0.061566755,2.4070597,-0.77314347,-0.23652445,0.14331089,2.5634868,-0.46931311,-0.18461479,0.16899005,2.7269404,1.6448008,3.7289443,3.7289443,3.5008268,3.5008268,-4.1085854,0,7.2265382,5.9833331,0,14,14,1,0,10.173011,4.1076388,1.7439446,6.7009273,2.6155715,1.0797837,1.1684502,1,0,1,0,3.9059999,-4.28825,6.0380898,0,1,15,1,3,1,0,0,0,0.33192739,-0.33192739,0.70539981,0.85303241,18.017035,15.808495,0,0,22.058474,0,0,103.68513,0,0,0,0,13.566921,0,0.79423469,0.67722493,0.078359887,0.20576532,0.3227751,0.12740543,137.51065,117.25204,13.566921,35.625397,55.884003,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,173.13605,0,0,0,173.13605,0,4,1,3,0,0,0,3.0702701,0,0,20.14522,0,33.418941,18.868406,0,129.87344,0,0,6.0071502,23.862217,0,0,9.5567245,6.37115,142.3707,0,20.14522,17.07,0.61261392,5.0874629,2.7070074,7.5088205,173.13605,250.47641,13.566921,0,0,0,137.51065,22.058474,13.566921,194.233,343,23,82 OCCC#CCCCCC,Non-3-yn-1-ol,NIST3DMolFile,3.3399999,31333-13-8,27.310688,1,0,0,1,1,0,0,0,26,1,2,10,9,29.682108,1.1416196,0,0,9,0,0,16,0,0,1,0,0,2.6655464,-2.615227,-0.26557425,0.23528913,2.5583546,-2.452189,-0.16966985,0.32086083,2.7227116,-2.3689888,-0.02317138,0.45959157,2.8064384,17.491312,6,0.66666669,0,25,0,9,5,6,0.66666669,24,1,7.6568542,6.6898541,6.2426405,6.6568542,4.9142137,3.9804413,3.6642137,4.2071066,0,0,0.68252403,9,0,-0.79717785,-0.31047475,-0.045217726,2.2064295,-0.87365121,-0.21281958,-0.012541826,2.3325486,-0.53127974,-0.08913362,0.13128933,2.4329841,1.2923152,4.018343,2.7926121,2.8496628,2.8496628,-2.4496071,0,1.0986123,4.2472486,0,14,14,1,0,10,9,9.1428576,8.6480942,7.6442938,7.6515841,6.6108575,1,1,1,0,2.3570001,-2.57985,4.4670124,0,1,1,1,0,6,0,0,0,0.39856151,-0.39856151,0.49175203,0.55021822,76.833931,15.808495,15.808495,22.058474,0,0,0,0,31.616989,0,0,13.566921,0,0,0.92278063,0.25717491,0.077219337,0.077219337,0.74282509,0,162.12639,45.18391,13.566921,13.566921,130.5094,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,5,0,0,0,0,0,1.952508,25.385227,0,0,54.987408,0,0,0,0,94.342026,33.326015,4.3620801,0,25.385227,0,34.061146,0,94.342026,20.926258,33.326015,20.23,0.68007702,4.1699252,2.9572949,6.2278051,175.69331,181.82216,0,0,0,0,162.12639,0,13.566921,140.226,165,7,34 OC/C=C/CCCCCC,trans-2-Nonen-1-ol,NIST3DMolFile,3.7520001,31502-14-4,28.644274,1,0,0,1,1,0,0,0,28,1,2,10,9,31.017963,1.1077844,0,0,9,0,0,18,0,0,1,0,0,2.6585114,-2.6616738,-0.54669297,0.6106177,2.5927694,-2.4893498,-0.46324834,0.57123554,2.7657545,-2.4084077,-0.42452306,0.73269999,2.8483205,19.677727,6,0.66666669,0,27,1,9,6,6,0.66666669,26,0,7.6568542,6.8445549,6.3973413,6.6568542,4.9142137,4.1731644,3.8569367,4.2071066,0,0,0.68252403,9,0,-0.8013131,-0.33892861,0.068946458,2.3160172,-0.87302363,-0.231264,-0.0003153446,2.4602213,-0.53177977,-0.1840294,0.17257002,2.5423133,1.3183358,2.8218844,1.6596675,3.4801397,3.4801397,-2.7331212,0,0.69314688,4.362637,0,14,14,1,0,10,9,9.1428576,9.1853733,8.1811314,8.2403517,7.5146747,1,1,1,0,2.609,-2.79073,4.54529,0,1,1,1,0,6,0,0,0,0.24330658,-0.24330658,0.85501432,0.88445276,124.25941,0,0,0,22.058474,0,0,15.808495,0,0,0,13.566921,0,0,0.79722965,0.16719712,0.077219337,0.20277037,0.83280289,0.12555103,140.06792,29.375416,13.566921,35.625397,146.31789,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,5,0,0,0,0,0,2.5053,25.385227,0,0,20.926258,0,0,0,35.286369,94.342026,33.326015,4.4984798,0,25.385227,0,0,0,129.6284,20.926258,33.326015,20.23,0.68007702,4.1699252,2.9572949,6.2278051,175.69331,181.82216,0,0,0,0,162.12639,0,13.566921,142.24199,165,7,34 O=C(CC#N)c1occc1,3-(furan-2-yl)-3-oxidanylidene-propanenitrile,Chemidplus3DMolFile,3.3,31909-58-7,18.357965,1,1,0,0,2,0,5,0,15,0,2,10,3,25.342234,1.6894822,0,0,7,0,0,5,0,1,2,0,0,2.2248521,-2.107317,-0.55758864,0.4958106,2.320123,-2.1749852,-0.44083616,0.56746185,2.2975757,-1.9052966,-0.31173626,0.72694933,2.5420272,9.0000353,2,0.2,5,15,1,10,2,3,0.30000001,8,1,7.3973413,5.202868,3.9391575,4.6902347,4.842535,2.7800059,1.9124485,2.6498299,0,0,0.82703221,6,0,-0.8331213,-0.42370927,0.091990545,1.9501191,-0.7786141,-0.28251451,0.17775814,2.007272,-0.44972593,-0.18970127,0.27318084,2.1991303,3.6207275,3.7069793,3.7069793,1.476038,1.476038,-1.863831,0,4.3088202,3.6022198,0,14,14,1,0,8.1000004,4,2.2857144,5.1582298,2.400368,1.3054745,1.238165,3,0,1,0,-0.075999998,-1.70065,3.706202,0,1,5,1,1,3,0,0,0,0.9298237,-0.9298237,0.23920238,0.48125371,31.616989,20.299505,0,46.325489,8.458519,0,0,0,0,0,17.742489,0,13.566921,2.503756,0.82543194,0.2406397,0.11437091,0.17456804,0.75936031,0.06019713,115.98447,33.813168,16.070677,24.529196,106.7005,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,140.51367,0,0,0,140.51367,0,3,1,1,0,0,0.40000001,1.375984,0,5.6876111,0,47.661102,29.311037,9.5073462,0,55.192799,18.868406,0,3.3268499,33.369564,31.059357,0,22.050568,0,74.061203,5.6876111,0,54,0.72192812,4.321928,2.4081163,6.2997675,140.51367,157.2877,31.30941,0,0,0,47.425484,61.778774,31.30941,135.12199,125,9,44 O=C(OCC)/C=C(\OCC)/OCC,ethyl 3 3-diethoxyprop-2-enoate,Chemidplus3DMolFile,2.3499999,32002-24-7,29.716688,1,0,0,1,3,0,0,0,29,0,3,13,7,40.352123,1.3914526,0,0,9,0,0,16,0,0,4,0,0,3.6692634,-2.4295294,-0.21554637,0.056301698,2.4012001,-2.4228601,-0.061101217,0.123,2.4174283,-2.1936748,0.066844516,0.10694451,2.6308181,24.197311,6,0.5,0,28,2,12,2,7,0.58333331,26,0,10.104448,8.3316641,6.6986704,6.9831276,6.239912,4.3811927,2.6986706,2.9378169,0,0,0.80491066,8,0,-0.77930009,-0.37860525,-0.10369831,2.154644,-0.8448754,-0.26023459,-0.037,2.1691706,-0.51723373,-0.12763934,-0.054299999,2.3715758,4.0569615,6.0879803,6.0879803,0.55898231,1.4574318,-1.6344985,0,2.3443205,4.9548016,1,14,-8.7344742,1,21.599028,13,8.5917158,7.1005917,11.306025,7.3780284,6.0323052,6.4166284,4,0,1,0,1.878,-1.64939,4.998363,0,1,1,1,0,6,0,0,0,1.1776855,-1.1776855,0.25473475,0.26353914,88.225349,0,15.808495,80.883919,0,14.708499,0,0,0,0,0,0,16.070677,5.0075121,0.83785242,0.095504142,0.095504142,0.16214755,0.90449584,0.066643417,184.91777,21.07819,21.07819,35.78669,199.62627,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,220.70445,0,0,0,220.70445,0,4,0,0,0,0,0.69230771,1.4639,0,7.7454643,56.861881,62.778774,0,7.3012815,0,17.643185,0,99.978043,4.7968001,56.861881,0,0,7.3012815,0,17.643185,70.524239,99.978043,44.759998,0.5894835,4.5849624,2.8351839,7.08395,220.70445,213.80634,18.574432,0,0,0,170.20926,31.920755,18.574432,188.22299,286,13,50 OC(C#CCC)CC,4-Heptyn-3-ol,NIST3DMolFile,2.9660001,32398-69-9,21.123516,1,1,0,0,1,0,0,0,20,1,2,8,7,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.9046872,-2.4850655,-0.19354363,0.21293429,2.474299,-2.4718957,-0.13415758,0.27423173,2.5320163,-2.2568719,-0.0032099097,0.39073405,2.7007296,13.118484,3,0.42857143,0,19,0,7,3,3,0.42857143,18,1,6.4057775,5.4387774,4.9915638,5.4057775,3.8080604,2.9728892,2.7146904,3.23071,1,1,0.69128907,6,0,-0.77723354,-0.25969419,-0.051178183,2.027962,-0.87917078,-0.22973347,-0.018914375,2.0884974,-0.52455467,-0.085234284,0.079846658,2.2569003,1.2783512,3.8799911,2.4946549,1.5836312,1.5836312,-1.1678114,0,1.0986122,3.3384774,0,14,14,1,0,8,5.1428571,5,6.6394696,4.1386371,3.9157226,3.4347944,1,1,1,0,2.0190001,-1.68125,3.5096045,0,1,1,1,0,3,0,0,0,0.35628995,-0.35628995,0.60303068,0.58612037,74.625397,15.808495,0,0,8.458519,0,0,0,31.616989,0,0,13.566921,0,0,0.8471266,0.31361094,0.094164819,0.15287343,0.68638903,0.058708604,122.05088,45.18391,13.566921,22.02544,98.89241,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,0,0,0,0,0,1.1707079,25.385227,0,6.4686494,34.061146,0,0,0,0,37.736813,66.652031,3.43648,0,25.385227,0,40.529797,0,37.736813,0,66.652031,20.23,0.75787848,3.8073549,2.3942251,5.6049271,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,112.172,76,6,28 OC/C=C/CCCC,2-Hepten-1-ol (E)- (8CI)(9CI),NIST2DMolFile,3.0450001,33467-76-4,22.457102,1,0,0,1,1,0,0,0,22,1,2,8,7,25.153042,1.1433201,0,0,7,0,0,14,0,0,1,0,0,2.5545955,-2.5892878,-0.54673386,0.61070645,2.5228665,-2.4237602,-0.46334642,0.5712356,2.6932592,-2.3362234,-0.42455095,0.73280317,2.7792196,15.304898,4,0.5714286,0,21,1,7,4,4,0.5714286,20,0,6.2426405,5.4303412,4.9831276,5.2426405,3.9142137,3.1731644,2.8569367,3.2071068,0,0,0.69128907,7,0,-0.7963416,-0.33909222,0.068950564,2.1497204,-0.87302268,-0.23170966,-0.00031490537,2.285289,-0.52919358,-0.18432407,0.17258586,2.3818433,1.3183557,2.6877658,1.5255969,2.4608054,2.4608054,-1.6897449,0,0.69314688,3.4538658,0,14,14,1,0,8,7,7.1999998,7.1757064,6.1685228,6.2468648,5.532939,1,1,1,0,1.725,-1.76029,3.6213291,0,1,1,1,0,4,0,0,0,0.24330658,-0.24330658,0.85501432,0.88445276,92.642426,0,0,0,22.058474,0,0,15.808495,0,0,0,13.566921,0,0,0.75273246,0.20388788,0.094164819,0.24726753,0.79611212,0.15310271,108.45092,29.375416,13.566921,35.625397,114.7009,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,4,0,0,0,0,0,1.7251,25.385227,0,0,20.926258,0,0,0,35.286369,56.605217,33.326015,3.5750799,0,25.385227,0,0,0,91.891586,20.926258,33.326015,20.23,0.75787848,3.8073549,2.6100054,5.5676222,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,114.188,84,5,26 Clc1cc(Cl)cc(OC)c1,1 3-dichloro-5-methoxybenzene,Chemidplus3DMolFile,3.9300001,33719-74-3,21.482758,0,0,1,1,1,0,6,0,16,0,1,10,9,26.838741,1.6774213,0,0,7,2,0,6,0,0,1,0,0,2.3948963,-2.2361608,-0.66797251,0.60971427,2.1942449,-2.2418792,-0.33550924,0.95060188,2.3939352,-1.9565997,-0.32925081,0.94838828,2.4997361,9.3152418,1,0.1,6,16,0,10,1,1,0.1,10,0,7.5604777,6.9080858,4.2320509,4.8533711,4.7195454,3.4783165,1.7320508,2.4494898,0,0,0.95967114,5,0,-0.78791565,-0.40777478,0.016211364,1.9544243,-0.88667768,-0.12002235,0.40403664,2.1812661,-0.48317763,-0.085293293,0.40666747,2.2685037,1.4838769,2.1163907,2.1163907,3.1488545,3.1488545,-2.9449153,0,3.6892467,4.1559134,0,14,14,1,0,8.1000004,3.4082839,2.2857144,8.4487906,3.5730379,2.4060826,3.0187848,1,0,1,0,3.1570001,-2.9038401,4.3375921,0,1,6,1,1,1,0,0,0,0.49193174,-0.49193174,0.36823708,0.6660074,47.425484,17.498013,0,35.658428,0,0,0,0,59.163895,0,0,0,0,2.503756,0.98456848,0.38007897,0.015431511,0.015431511,0.61992103,0,159.74582,61.667648,2.503756,2.503756,100.58192,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,162.24957,0,0,0,162.24957,0,3,0,1,0,0,0.1,3.0020001,10.999887,0,0,0,0,35.383869,7.0012131,52.929554,0,83.540718,4.3014002,0,10.999887,0,12.244641,0,52.929554,0,113.68115,9.2299995,0.72192812,4.321928,2.1999946,6.3309751,162.24957,178.16728,2.503756,0,0,0,159.74582,0,2.503756,177.03,116,11,46 O=Cc1c2c(c(C)cc1)cccc2,1-Naphthalenecarboxaldehyde 4-methyl-,NIST3DMolFile,4.1230001,33738-48-6,28.58993,1,1,0,0,1,0,10,0,23,0,1,13,11,27.803095,1.2088301,0,0,12,0,0,10,0,0,1,0,0,2.0811162,-2.2968199,-0.54758471,0.59874284,2.2586405,-2.1367695,-0.42744842,0.7158637,2.4326923,-1.9834833,-0.38875622,0.77205688,2.5982354,11.89007,1,0.071428575,11,24,1,14,1,1,0.071428575,12,0,9.2591486,7.4497004,7.0414519,8.2591486,6.3256984,4.2624111,4.0267091,5.6185918,0,0,0.72321385,6,0,-0.75493377,-0.37626952,0.051559355,2.2932782,-0.77271628,-0.23793074,0.14160979,2.4636142,-0.47856459,-0.17848517,0.17663772,2.6225281,1.6461867,3.3743777,3.3743777,3.4066923,3.4066923,-3.307359,0,6.1984501,5.2761807,0,14,14,1,0,9.5510206,4.0221605,1.7751479,6.2909389,2.5455513,1.0855385,1.2318391,1,0,1,0,3.349,-3.74279,5.3847504,0,1,11,1,2,1,0,0,0,0.31330898,-0.31330898,0.7473489,0.90372348,81.251015,0,0,0,22.058474,0,0,51.842564,0,0,0,0,13.566921,0,0.78884774,0.38768303,0.080411352,0.21115229,0.61231697,0.13074093,133.09358,65.409485,13.566921,35.625397,103.30949,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,168.71896,0,0,0,168.71896,0,3,1,2,0,0,0,2.9607201,0,0,20.14522,0,30.233366,0,0,111.00504,0,33.326015,5.4072499,23.862217,0,0,6.37115,5.1459289,105.85911,0,53.471233,17.07,0.64772749,4.8073549,2.374434,7.1243439,168.71896,221.41583,13.566921,0,0,0,133.09358,22.058474,13.566921,170.211,224,20,66 NC(CC)C,(+/-)-sec butylamine,DougDB3DMolFile,2.329,33966-50-6,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.5395389,-2.6156802,0.023025336,0.11846206,2.5392606,-2.7178185,0.123,0.2142,2.5901999,-2.3549578,0.096270002,0.1057,2.7962527,11.365277,1,0.25,0,15,0,4,3,1,0.25,15,0,4.2844572,3.8618073,3.284457,3.284457,2.2700555,2.0260386,1.6927054,1.6927054,1,1,0.67477733,3,0,-0.84115374,-0.13697466,-0.041537941,2.033412,-1.363381,-0.037,0.054200001,2.0833297,-0.52498329,-0.063730001,-0.054299999,2.2526381,2.0752099,1.1765493,0.50681692,-2.5619571,0.67336911,-0.50591344,0,0,2.3193038,0.9994275,14,3.7580056,1.0048579,4.4506922,5,2.25,4,5,2.25,4,2.25,1,2,1,0,0.79100001,-0.13809,2.3405108,0,1,0,1,0,1,0,0,0,0.13291502,-0.13291502,0.69120508,1,74.625397,6.6995511,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.17909507,0,0,0.82090491,0,99.067436,17.742489,0,0,81.324944,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,1,0.74360001,32.897186,0,3.9819686,0,0,0,0,0,18.868406,66.652031,2.3940401,0,0,0,3.9819686,32.897186,18.868406,0,66.652031,26.02,0.90438145,3,1.5219281,4.1971598,99.067436,91.957741,0,0,0,0,81.324944,0,17.742489,73.139,18,2,16 O=C(OCC#CC)C,2-Butyn-1-ol acetate (9CI),Name2DMolFile,2.1170001,34485-37-5,17.498344,1,1,0,0,1,0,0,0,16,0,1,8,5,22.490225,1.4056391,0,0,6,0,0,8,0,0,2,0,0,2.7643213,-2.2321146,-0.21961643,0.070342086,2.285187,-2.3133533,-0.088428922,0.123,2.2351558,-2.0042963,0.04777145,0.1057,2.507838,11.619656,2,0.2857143,0,15,1,7,2,3,0.42857143,13,1,6.4057775,5.0236034,4.2071066,4.6986704,3.7700555,2.3004768,1.6035534,2.284457,0,0,0.76013976,6,0,-0.73059034,-0.36381194,-0.089657918,1.7962157,-0.84748459,-0.2695784,-0.037,1.781381,-0.47326714,-0.10603569,-0.054299999,2.0309844,2.3142529,4.4835649,4.4835649,1.077667,1.077667,-1.0478604,0,2.0529113,3.0224926,0,14,14,1,0,8,5.1428571,7.1999998,5.8061628,3.534677,4.7145591,2.5653639,2,0,1,0,1.057,-1.25512,3.1843185,0,1,1,1,0,2,0,0,0,0.69647425,-0.69647425,0.39243931,0.41181663,0,29.408449,29.408449,0,22.058474,14.708499,0,0,31.616989,0,0,0,16.070677,0,0.63120621,0.33284813,0.11216936,0.36879376,0.66715187,0.2566244,90.433891,47.687668,16.070677,52.83765,95.58387,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.625,0.57280803,0,7.7454643,34.862103,54.987408,0,0,0,0,0,66.652031,3.0083001,34.862103,0,0,34.061146,0,0,28.671722,66.652031,26.299999,0.75787848,3.8073549,2.4620872,5.5870352,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,112.128,79,5,28 N(CC#C)C,2-Propyn-1-amine N-methyl-,NIST2DMolFile,2.0179999,35161-71-8,12.807551,1,1,0,0,1,0,0,0,12,1,2,5,4,15.368066,1.2806721,0,0,4,0,0,7,0,1,0,0,0,2.2644565,-2.4065335,-0.25527266,0.28115919,2.294481,-2.6120875,-0.23188585,0.32234234,2.1456828,-2.1206603,-0.12442566,0.46532318,2.5696759,8.3124495,1,0.25,0,11,0,4,3,2,0.5,10,1,4.1213202,3.284457,2.784457,3.4142137,2.4142137,1.4957819,0.64222854,1.2071068,0,0,0.6565755,4,0,-0.83843851,-0.27274054,-0.018974926,1.6981869,-1.1525831,-0.25265208,0.044745144,1.6241401,-0.49833149,-0.12171757,0.10202397,1.9515665,2.0321033,2.471467,1.8817461,-0.51474375,0.36349884,-0.3416248,0,1.0986123,2.1271544,0.86772949,14,6.1830788,1.4779857,1.2059852,5,4,4,3.6119759,2.5923128,2.165904,1.8726743,1,1,1,0,0.205,-0.27612999,2.273051,0,1,0,1,0,2,0,0,0,0.27383444,-0.27383444,0.60316622,0.73968214,0,0,33.89946,20.299505,0,0,0,29.408449,15.808495,0,0,5.6825762,0,0,0.94593096,0.48430306,0.054069057,0.054069057,0.51569694,0,99.415909,50.899521,5.6825762,5.6825762,54.198967,0,0.5,1,0,0,0,0,1,0,0,0,1,0,105.09849,0,0,0,105.09849,0,2,0,0,0,0,1,-0.160992,18.01075,0,0,35.47015,31.488184,32.897186,0,0,0,0,2.27597,0,0,18.01075,17.030573,0,0,49.927761,32.897186,12.03,0.90438145,3,1.8464394,4.1464396,105.09849,94.507027,0,0,0,0,99.415909,0,5.6825762,69.107002,20,2,14 O=Cc1c(C)ccc2c1cccc2,1-Naphthaldehyde 2-methyl- (6CI 7CI),Name2DMolFile,4.2309999,35699-44-6,28.58993,1,1,0,0,1,0,10,0,23,0,1,13,11,27.803095,1.2088301,0,0,12,0,0,10,0,0,1,0,0,2.0764315,-2.2941206,-0.57100123,0.61733329,2.2675211,-2.1584058,-0.45355263,0.72077811,2.4238009,-1.9877218,-0.39890322,0.78827697,2.5997269,11.89007,1,0.071428575,11,24,1,14,1,1,0.071428575,12,0,9.2591486,7.4497004,7.0414519,8.2591486,6.3256984,4.2624111,4.0267091,5.6185918,0,0,0.72321385,6,0,-0.75220239,-0.38762501,0.059198696,2.2888713,-0.77284986,-0.25450659,0.14990093,2.454721,-0.47879675,-0.19250211,0.18909319,2.6168272,1.6468151,3.3566222,3.3566222,3.4112775,3.4112775,-3.3105748,0,6.1984487,5.2761803,0,14,14,1,0,9.5510206,4.0221605,1.7751479,6.2909389,2.5455513,1.0855385,1.2318391,1,0,1,0,3.349,-3.74279,5.3847504,0,1,11,1,2,1,0,0,0,0.306288,-0.306288,0.76345545,0.9244746,99.268044,0,0,0,22.058474,0,0,33.825527,0,0,0,0,13.566921,0,0.78884774,0.2808958,0.080411352,0.21115229,0.71910423,0.13074093,133.09358,47.392448,13.566921,35.625397,121.32652,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,168.71896,0,0,0,168.71896,0,3,1,2,0,0,0,2.9607201,0,0,20.14522,0,30.233366,0,0,111.00504,0,33.326015,5.4072499,23.862217,0,0,6.37115,5.1459289,105.85911,0,53.471233,17.07,0.64772749,4.8073549,2.374434,7.1243439,168.71896,221.41583,13.566921,0,0,0,133.09358,22.058474,13.566921,170.211,224,20,66 O=[N+]([O-])c1c(N)c2c(nccc2)cc1,6-nitroquinolin-5-amine,Chemidplus3DMolFile,3.9200001,35975-00-9,25.411551,1,1,0,0,1,0,10,0,21,1,2,14,10,37.302967,1.7763319,0,0,9,0,0,7,0,3,2,0,0,2.0540438,-2.1987982,-0.60024118,0.6726169,2.2579145,-2.3212314,-0.48139691,0.7690683,2.3998945,-1.8938756,-0.43395725,0.84775198,2.5500033,9.568449,1,0.06666667,11,22,1,15,0,1,0.06666667,10,0,10.129392,7.1750255,4.8867512,5.8449349,6.6983771,3.9752614,2.6160254,3.7247448,0,0,0.87614858,7,0,-0.79038501,-0.43040222,0.10263174,2.238225,-1.3343228,-0.24440892,0.20740959,2.3798313,-0.49070403,-0.19143382,0.24527882,2.5326962,5.7042184,6.5335002,2.4218545,1.392671,1.4210339,-2.4913492,0,6.7572007,5.1639371,0.064772874,14,8.159524,1.271126,0.039922684,10.515555,4.2448978,2.0204082,6.7134151,2.604764,1.2023672,1.2490615,5,2,1,0,1.367,-2.48453,5.0092459,1,1,11,1,2,1,0,0,0,0.85428447,-0.85428447,0.35214806,0.30232313,49.634022,46.835587,6.6995511,0,0,0,6.6995511,0,17.742489,0,0,5.6825762,33.931049,0,0.72304845,0.34298804,0.23688842,0.27695155,0.65701199,0.040063139,120.91165,57.356113,39.613625,46.313175,109.86871,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,167.22482,0,0,0,167.22482,0,4,1,2,0,0,0.14285715,1.7252001,32.897186,23.871145,0,50.935009,0,0,0,92.504196,0,5.513495,5.2809801,7.0856161,16.78553,50.935009,0,10.230597,120.68428,0,0,84.730003,0.61744827,4.9068904,2.545428,7.3294754,167.22482,207.862,5.6825762,0,0,17.742489,109.86871,33.931049,23.425066,189.174,280,22,72 O=C(C)c1c(O)cc(C)c(C)c1,2'-Hydroxy-4' 5'-dimethylacetophenone,NIST2DMolFile,3.71,36436-65-4,27.205517,1,1,0,0,2,0,6,0,24,1,3,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.5932245,-2.3599396,-0.32306001,0.31162626,2.3429148,-2.2423306,-0.18110585,0.38016391,2.4774005,-2.0714037,-0.11259979,0.49187708,2.6402707,14.076484,1,0.083333336,6,24,1,12,1,1,0.083333336,17,0,9.3009653,7.5101624,6.6547008,7.3009648,5.5197444,3.8324316,3.4047005,4.3650441,0,0,0.76269156,6,0,-0.76298767,-0.3499141,-0.061358262,2.2642539,-0.77912349,-0.20559464,-0.009677263,2.3984852,-0.47941458,-0.13335563,0.11122532,2.5467227,2.4556088,5.052393,3.0008335,2.6380019,2.5239804,-2.3865635,0,4.174078,4.7851839,-0.31133261,7.3447847,14,1.8592306,0.22236758,10.083333,3.8062284,2.25,7.4624853,2.7311373,1.5754148,1.6984227,2,1,1,0,2.1170001,-2.28304,4.7999015,0,1,6,1,1,1,0,0,0,0.53043443,-0.53043443,0.33080408,0.5490917,90.433891,31.616989,8.458519,8.458519,0,0,0,4.4170794,0,0,13.566921,0,13.566921,0,0.9204374,0.18502894,0.07956259,0.07956259,0.81497103,0,156.95192,31.55092,13.566921,13.566921,138.96791,0,0.5,1,0,0,0,0,1,0,0,0,1,0,170.51884,0,0,0,170.51884,0,3,1,1,0,0,0,2.2116399,25.385227,5.6876111,0,0,33.418941,0,0,35.286369,0,105.22147,4.7585301,23.862217,25.385227,0,14.800153,0,35.286369,5.6876111,99.978043,37.299999,0.65002245,4.5849624,2.3698092,6.881063,170.51884,199.43579,13.566921,0,0,0,134.92648,8.458519,27.133842,164.20399,187,17,58 O=C1OC(C)C1,(+/-)-beta-butyrolactone,DSSTox2DMolFile,2.2409999,36536-46-6,12.644758,1,1,0,0,1,0,0,0,12,0,1,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.1538119,-2.5773635,-0.38028693,0.30394685,2.6322649,-2.6353419,-0.32711023,0.31370926,2.5864892,-2.3594551,-0.15833353,0.40440613,2.8459744,9.4332418,0,0,0,12,1,6,1,0,0,11,0,4.5689139,3.6009536,2.784457,2.8618073,2.7876937,1.9831026,1.339152,1.3938469,1,1,0.87142539,4,0,-0.7998035,-0.37333825,-0.013735705,1.920803,-0.91023487,-0.29401377,0.029165132,1.907949,-0.54833317,-0.17058139,0.074959002,2.1181648,2.3339055,3.0966415,3.0966415,0.082247302,0.082247302,-0.45820102,0,0.95494199,2.136127,0,14,14,1,0,4.1666665,1.25,0.75,3.4975834,1.0053594,0.57754689,0.58605468,2,0,1,0,0.257,-0.35668001,2.1480892,1,1,4,1,1,0,0,0,0,0.56743896,-0.56743896,0.48340923,0.53448164,29.408449,0,24.267014,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.63555378,0.19028768,0.19028768,0.36444625,0.80971235,0.17415857,53.675465,16.070677,16.070677,30.779177,68.383965,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,84.454643,0,0,0,84.454643,0,2,1,1,0,0,0,0.32179999,0,7.7454643,41.330753,0,0,0,0,0,18.868406,33.326015,2.0171001,34.862103,0,0,6.4686494,0,18.868406,7.7454643,33.326015,26.299999,0.91829586,3.5849626,1.7055873,4.7534342,84.454643,91.851807,13.566921,0,0,0,53.675465,17.212255,13.566921,86.089996,28,2,28 O(CC(N)C)C,2-Propanamine 1-methoxy-,DSSTox2DMolFile,2.1670001,37143-54-7,16.276724,1,1,0,0,2,0,0,0,17,1,3,6,4,23.433121,1.3784188,0,0,4,0,0,11,0,1,1,0,0,2.6272149,-2.5735693,-0.11063959,0.098185129,2.5178339,-2.7582691,0.053185433,0.1838,2.4398603,-2.3196034,0.099413335,0.10671823,2.7608817,13.281277,2,0.40000001,0,16,0,5,4,2,0.40000001,16,0,4.9915638,4.2700558,3.284457,3.284457,2.7700555,2.0158553,0.98559856,0.98559856,1,1,0.76057941,4,0,-0.83228755,-0.25921565,-0.061814871,2.0152998,-1.3633369,-0.14890423,0.023800001,1.9735293,-0.5174914,-0.090732045,-0.054299999,2.2278125,3.4495616,2.8148613,1.9033629,-2.3195639,0.06619437,-0.1176898,0,0,2.4994009,0.99589616,14,4.6149788,1.0270078,3.2764182,6,3.2,5.3333335,6,3.2,5.3333335,3.2,2,2,1,0,-0.24600001,0.24824999,2.558291,0,1,0,1,0,2,0,0,0,0.47982436,-0.47982436,0.36297736,0.72852552,29.408449,0,6.6995511,57.716904,0,0,0,0,0,17.742489,0,0,0,2.503756,0.97805095,0.17748787,0.021949073,0.021949073,0.82251215,0,111.56739,20.246246,2.503756,2.503756,93.824905,0,0.5,1,0,0,0,0,1,0,0,0,1,0,114.07115,0,0,0,114.07115,0,2,0,0,0,0,0.5,-0.02,32.897186,0,14.981856,20.926258,0,35.383869,0,0,0,33.326015,2.5525401,10.999887,0,0,3.9819686,32.897186,0,20.926258,68.709885,35.25,0.85240519,3.321928,1.9086127,4.7417293,114.07115,102.61913,2.503756,0,0,0,93.824905,0,20.246246,89.138,32,3,20 Clc1c(O)c(OC)ccc1C=O,2-Chloro-3-hydroxy-p-anisaldehyde,NIST2DMolFile,3.204,37687-57-3,23.333551,1,1,0,0,3,0,6,0,19,1,4,12,8,32.304253,1.7002237,0,0,8,1,0,7,0,0,3,0,0,2.5627458,-2.2458751,-0.59574956,0.5826695,2.236551,-2.243062,-0.50341028,0.67328161,2.4357803,-1.9670135,-0.38841474,0.77793592,2.5365195,10.946449,2,0.16666667,6,19,1,12,1,2,0.16666667,12,0,9.1378279,7.1296544,4.7320509,5.4307213,5.7019072,3.5879869,1.9493587,2.7247448,0,0,0.93534207,7,0,-0.78162342,-0.431339,0.020826269,2.0723782,-0.88684142,-0.26960608,0.12448278,2.2582629,-0.48334321,-0.18829465,0.24394542,2.3669727,3.6267619,5.1566358,3.1307688,2.0091293,2.0646319,-2.3083177,0,4.5723844,4.514616,-0.58508909,6.8507328,14,1.9711087,0.524441,10.083333,4.296875,2.0408163,8.5049677,3.562947,1.6696148,2.5252292,3,1,1,0,2.0669999,-1.81371,4.5821853,0,1,6,1,1,2,0,0,0,0.87560385,-0.87560385,0.26845807,0.37183815,31.616989,6.7282863,8.458519,44.116947,22.058474,0,0,0,29.581947,0,13.566921,0,13.566921,2.503756,0.77857476,0.34390226,0.093326323,0.22142524,0.65609771,0.12809892,134.06961,59.219543,16.070677,38.12915,112.97922,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,172.19876,0,0,0,172.19876,0,4,1,1,0,0,0.083333336,1.8667001,36.385113,0,20.14522,0,27.047791,35.383869,3.5006065,35.286369,0,49.635502,4.50563,23.862217,36.385113,0,17.173038,0,35.286369,0,94.677734,46.529999,0.65002245,4.5849624,2.4276154,6.8735018,172.19876,191.94902,16.070677,0,0,0,120.50269,22.058474,29.637598,186.59399,190,18,56 O=C(OCCCCCCCCC)c1ccc(O)cc1,Benzoic acid 4-hydroxy- nonyl ester,NIST2DMolFile,5.6300001,38713-56-3,46.569031,0,0,1,2,2,0,6,0,43,1,3,19,15,54.535397,1.268265,0,0,16,0,0,24,0,0,3,0,0,1.9147412,-2.70509,-0.64125735,0.70453554,2.6420453,-2.5584252,-0.53807992,0.8042258,2.8035061,-2.4549003,-0.49986199,0.85431087,2.8926346,29.110968,9,0.47368422,6,43,1,19,9,10,0.52631581,36,0,13.924439,11.729965,10.466255,11.217332,9.2363825,7.1990042,6.2784739,7.1734333,0,0,0.74759227,15,0,-0.80243033,-0.37958723,0.083391428,2.5115027,-0.83171672,-0.26386139,0.16445385,2.6356728,-0.53235185,-0.21605732,0.19305076,2.7363033,3.2586389,6.2280679,4.2694592,4.9574947,4.9249201,-4.6734242,0,4.4143472,7.7238564,-0.13688926,7.7996969,14,1.4907452,0.087762766,17.052631,10.747934,8,14.211226,8.8601513,6.539063,6.6270318,3,1,1,0,5.1459999,-5.02496,7.8212872,0,1,6,1,1,9,0,0,0,0.74716109,-0.74716109,0.39581814,0.39890316,203.3019,2.2085397,8.458519,22.058474,0,14.708499,0,61.02544,0,0,13.566921,0,16.070677,0,0.89022082,0.10570755,0.05731881,0.10977919,0.89429247,0.052460372,249.59435,29.637598,16.070677,30.779177,250.73592,14.708499,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,280.37354,0,0,0,280.37354,0,8,0,1,0,0,0.89473683,4.2996001,25.385227,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,132.07884,38.569443,7.6382298,34.862103,25.385227,0,8.4290028,0,202.65158,28.671722,33.326015,46.529999,0.48546076,5.2479277,3.6471996,8.120018,280.37354,321.26202,13.566921,0,0,0,236.02742,17.212255,27.133842,264.36499,960,21,82 O=C/C=C/c1occc1,2-Propenal 3-(2-furanyl)- (E)-,Name2DMolFile,3.3699999,39511-08-5,17.924759,1,1,0,0,1,0,5,0,15,0,1,9,4,21.442099,1.4294733,0,0,7,0,0,6,0,0,2,0,0,2.0238183,-2.0228219,-0.62283474,0.70330054,2.137723,-1.955457,-0.51528466,0.77768284,2.2813666,-1.7095141,-0.46741277,0.86369103,2.4458127,9.4332418,2,0.22222222,5,15,2,9,0,2,0.22222222,8,0,6.5270977,4.7805982,3.9641016,4.8199911,4.4318519,2.5862122,1.9106836,2.8164966,0,0,0.78730017,6,0,-0.84193975,-0.40571427,0.11492377,1.8871804,-0.80486941,-0.26062196,0.19525503,2.0225575,-0.42906743,-0.20540348,0.25254795,2.1779532,2.0219498,3.2864678,3.2864678,1.8156246,1.8156246,-1.7730479,0,4.1454883,3.4181883,0,14,14,1,0,7.1111112,3.9200001,2.3801653,4.6822257,2.425211,1.384366,1.2617095,2,0,1,0,1.192,-1.64838,3.5210319,1,1,6,1,1,2,0,0,0,0.73355037,-0.73355037,0.31948221,0.61401165,63.233978,0,8.458519,22.058474,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.71088022,0.12185822,0.12185822,0.28911978,0.87814176,0.16726156,93.750969,16.070677,16.070677,38.12915,115.80945,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,131.88013,0,0,0,131.88013,0,3,1,1,0,0,0.11111111,1.4917001,0,0,44.007435,0,5.4488211,9.5073462,0,72.835983,17.643185,0,3.3806,33.369564,0,0,5.4488211,0,72.835983,17.643185,20.14522,30.209999,0.7642045,4.1699252,2.4235911,5.9527159,131.88013,147.43423,13.566921,0,0,0,63.233978,55.079224,13.566921,122.12299,99,6,38 O(CCCCC)c1ccc(N)cc1,Benzenamine 4-(pentyloxy)-,NIST2DMolFile,3.97,39905-50-5,32.597481,1,0,0,1,1,0,6,0,30,1,2,13,11,39.666103,1.3222034,0,0,11,0,0,17,0,1,1,0,0,1.9730313,-2.620312,-0.5506019,0.52610481,2.5689864,-2.526403,-0.48045221,0.64516467,2.6998954,-2.3767574,-0.36710155,0.70873398,2.8120387,19.840519,5,0.38461539,6,30,0,13,5,5,0.38461539,24,0,9.5186615,8.1234264,7.1378284,7.8115549,6.3256984,4.8099484,4.0284739,4.8400998,0,0,0.72275817,10,0,-0.81340718,-0.3828643,0.0039920495,2.3065865,-1.3342699,-0.28000772,0.12866658,2.4427867,-0.53034025,-0.19598648,0.13558733,2.5576513,2.0611804,4.8491392,2.3302562,2.593787,2.593787,-2.4045322,0,3.4775543,5.4677114,0,14,14,1,0,11.076923,6.4533334,4.6875,8.7061253,4.9603448,3.5352447,3.3219526,2,2,1,0,3.029,-2.71556,5.5508533,1,1,6,1,1,5,0,0,0,0.43077981,-0.43077981,0.34510234,0.76694268,140.06792,15.158071,22.058474,0,0,0,0,0,0,17.742489,0,0,0,2.503756,0.98732471,0.10249671,0.012675276,0.012675276,0.89750332,0,195.02695,20.246246,2.503756,2.503756,177.28445,0,0.5,1,0,0,0,0,1,0,0,0,1,0,197.5307,0,0,0,197.5307,0,5,0,1,0,0,1,2.8378,43.897076,0,0,20.926258,0,0,0,70.572739,56.605217,41.326191,5.58744,0,10.999887,0,5.2434282,2.7567475,160.07513,20.926258,33.326015,35.25,0.6193822,4.7004399,3.0481539,7.0216966,197.5307,224.31708,2.503756,0,0,17.742489,177.28445,0,20.246246,179.263,302,13,56 O(CCCCCC)c1ccc(N)cc1,Benzenamine 4-(hexyloxy)-,DSSTox2DMolFile,4.3800001,39905-57-2,35.691067,0,0,1,2,1,0,6,0,33,1,2,14,12,42.734833,1.294995,0,0,12,0,0,19,0,1,1,0,0,1.9223148,-2.6529429,-0.55059743,0.52610475,2.5967548,-2.5407579,-0.48043779,0.64516449,2.7406006,-2.4067414,-0.36710137,0.70873201,2.8428049,22.026934,6,0.42857143,6,33,0,14,6,6,0.42857143,27,0,10.225768,8.830534,7.8449349,8.5186615,6.8256984,5.3099484,4.5284739,5.3400998,0,0,0.717076,11,0,-0.81340611,-0.38267112,0.0039920495,2.3677974,-1.3342708,-0.27672371,0.12866461,2.5039339,-0.53129172,-0.19598514,0.13558605,2.6113315,2.0610745,4.9149804,2.3960865,3.1038194,3.1038194,-2.7354057,0,3.4775541,5.9220972,0,14,14,1,0,12.071428,7.3125,5.480969,9.66782,5.7474027,4.2461252,3.9689181,2,2,1,0,3.471,-3.2307799,6.0149593,1,1,6,1,1,6,0,0,0,0.43077981,-0.43077981,0.34510234,0.76694268,155.8764,15.158071,22.058474,0,0,0,0,0,0,17.742489,0,0,0,2.503756,0.98826396,0.094901666,0.011736034,0.011736034,0.90509832,0,210.83543,20.246246,2.503756,2.503756,193.09296,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,213.3392,0,0,0,213.3392,0,6,0,1,0,0,1,3.2279,43.897076,0,0,20.926258,0,0,0,70.572739,75.473625,41.326191,6.04914,0,10.999887,0,5.2434282,2.7567475,178.94354,20.926258,33.326015,35.25,0.59167278,4.8073549,3.1944342,7.2320824,213.3392,242.84454,2.503756,0,0,17.742489,193.09296,0,20.246246,193.28999,385,14,60 O=C(OCC)Cc1cnccc1,ethyl 2-pyridin-3-ylethanoate,Chemidplus3DMolFile,2.0599999,39931-77-6,25.878723,1,1,0,0,2,0,6,0,23,0,2,12,8,35.458851,1.5416893,0,0,9,0,0,11,0,1,2,0,0,2.1301136,-2.3952241,-0.46251854,0.45464969,2.4099452,-2.4351113,-0.35632354,0.52511936,2.3908288,-2.1652529,-0.28415468,0.59510261,2.6450169,16.219276,3,0.25,6,23,1,12,2,4,0.33333334,16,0,8.8115549,6.9873247,5.7236147,6.3973413,5.8256984,3.8715518,2.6582305,3.3401,0,0,0.78268313,8,0,-0.76380664,-0.37255219,0.017691365,2.1389217,-0.86291575,-0.26430294,0.074719667,2.1729033,-0.51365244,-0.17716222,0.1111502,2.3914392,4.4301691,4.9407215,4.9407215,1.3769162,1.3818091,-1.8721776,0,4.0181894,4.6417985,0.011353593,14,8.939908,1.0641036,0.0068073296,10.083333,5.6122451,4,7.3753104,3.9749055,2.7616563,2.4430134,3,0,1,0,1.043,-0.89714998,4.757906,0,1,6,1,1,3,0,0,0,0.80823934,-0.80823934,0.34195226,0.3725467,47.425484,40.59901,15.808495,22.058474,0,14.708499,0,15.808495,0,0,0,5.6825762,13.566921,2.503756,0.79534465,0.21082951,0.12209836,0.20465538,0.7891705,0.082557015,141.69997,37.561749,21.753254,36.461754,140.59996,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,178.16171,0,0,0,178.16171,0,4,0,1,0,0,0.58333331,1.18717,0,24.530994,34.862103,20.926258,3.185575,18.868406,0,69.71508,0,33.326015,4.4573998,34.862103,16.78553,0,3.185575,0,88.583488,28.671722,33.326015,39.189999,0.65002245,4.5849624,2.7591515,6.8243332,178.16171,196.89194,19.249496,0,0,0,141.69997,17.212255,19.249496,165.192,221,12,52 Brc1c(Cl)scc1,3-Bromo-2-chlorothiophene,IndexNet2DMolFile,3.73,40032-73-3,16.503586,0,0,1,1,0,0,5,0,9,0,0,7,7,18.529325,2.0588138,0,1,4,1,0,2,0,0,0,0,1,2.4155934,-1.882745,-0.67274386,0.72666234,2.0400641,-1.6457291,-0.28801993,1.1346456,2.3535738,-1.5260749,-0.24846919,1.1758853,2.450278,6.176414,0,0,5,9,0,7,1,0,0,4,0,5.276021,6.4772997,2.1547005,2.5689142,3.3045304,3.7404149,0.87200844,1.2415817,0,0,1.3266573,3,0,-0.74152362,-0.40827331,0.11946918,1.6472569,-0.52126342,-0.087665655,0.56035787,1.983723,-0.38746691,-0.044295818,0.58944213,2.0684788,0.68763518,0.37431145,0.37431145,3.2410035,3.2410035,-3.1406996,0,2.6370885,3.487807,0,14,14,1,0,5.1428571,1.8518518,0.95999998,8.7284098,3.441061,1.9625089,4.2907128,0,0,1,0,3.1570001,-3.1745701,3.7735393,0,1,5,1,1,0,0,0,0,0.21871412,-0.21871412,0.8146944,0.4342593,8.7480164,0,0,19.760618,0,0,0,59.433342,47.366505,0,0,0,0,0,1,0.7893064,0,0,0.21069363,0,135.30849,106.79985,0,0,28.508635,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,135.30849,0,0,0,135.30849,0,2,0,1,0,0,0.71428573,3.164,0,0,0,0,0,3.0551045,1.6734328,33.459194,0,116.38042,3.7028999,0,0,3.0551045,1.6734328,0,33.459194,0,116.38042,0,0.86312056,3.8073549,1.5451531,5.2775674,135.30849,147.33798,0,0,0,0,135.30849,0,0,197.483,40,5,32 OC(CO)CNC,3-(Methylamino)propane-1 2-diol,Chemidplus3DMolFile,1.466,40137-22-2,17.078724,1,1,0,0,3,0,0,0,18,3,6,7,4,27.004902,1.5002724,0,0,4,0,0,11,0,1,2,0,0,2.83182,-2.5790579,-0.54180431,0.6325528,2.5484443,-2.7778103,-0.62654924,0.51365733,2.3691325,-2.3333142,-0.44614482,0.71339262,2.7757802,12.685277,3,0.5,0,17,0,6,5,3,0.5,17,0,5.6986704,4.3859911,2.9915638,2.9915638,3.3080604,2.2444766,0.81649661,0.81649661,1,1,0.86547029,5,0,-0.84738225,-0.35628271,0.12049023,2.0663028,-1.1532673,-0.47735304,-0.0058919583,1.9400141,-0.52197367,-0.22870743,0.17354323,2.2720218,4.665823,5.0052133,2.0221608,-2.6882823,-0.63298577,0.394759,0,0,2.679498,0.9912892,14,4.9438567,1.0512602,2.8277245,7,4.1666665,3.8399999,7,4.1666665,3.8399999,4.1666665,3,3,1,0,-1.368,1.0476,2.7196798,0,1,0,1,0,3,0,0,0,0.650065,-0.650065,0.3326382,0.33653548,0,0,54.198967,0,30.516994,0,0,0,0,0,0,32.816418,0,0,0.46114072,0.27921173,0.27921173,0.53885925,0.7207883,0.25964755,54.198967,32.816418,32.816418,63.333412,84.715958,30.516994,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,117.53238,0,0,0,117.53238,0,3,0,0,0,0,1,-1.441,68.781204,0,6.4686494,39.365837,0,32.897186,0,0,0,0,2.70193,0,50.770454,18.01075,6.4686494,0,0,39.365837,32.897186,52.490002,0.80309099,3.5849626,2.1359327,5.2161746,117.53238,108.66808,0,0,0,0,84.715958,0,32.816418,105.137,50,5,24 O=C(N)c1c(O)ccc(C(=O)C)c1,Benzamide 5-acetyl-2-hydroxy-,DougDB3DMolFile,2.9000001,40187-51-7,25.347137,1,1,0,0,3,0,6,0,22,2,5,13,7,36.293957,1.6497253,0,0,9,0,0,9,0,1,3,0,0,2.5624354,-2.2491984,-0.69384789,0.69322526,2.297365,-2.4575365,-0.6079455,0.70718706,2.3668678,-1.9653109,-0.4920876,0.88145018,2.5907946,11.094863,2,0.15384616,6,22,2,13,1,2,0.15384616,14,0,10.008072,7.0731111,5.2320509,6.0080719,6.0197444,3.6585641,2.7380338,3.7103434,0,0,0.85979074,6,0,-0.81686044,-0.49543902,0.1162351,2.1763411,-1.3703547,-0.33280814,0.16310826,2.2561548,-0.46799707,-0.24164121,0.27041292,2.4612942,4.3649273,9.7689734,2.9282656,0.87027621,0.71663314,-1.55092,0,5.3870015,4.835856,-0.84899724,6.2500787,14,1.528741,1.1270239,11.076923,4.4814816,2.7210884,7.3986311,2.8802812,1.691964,1.6392413,4,3,1,0,0.42899999,-1.58732,4.745914,0,1,6,1,1,2,0,0,0,0.8470735,-0.8470735,0.35268801,0.34392068,49.634022,31.616989,8.458519,8.458519,0,12.949531,0,0,0,17.742489,13.566921,0,27.133842,0,0.76360476,0.34467423,0.16002423,0.23639522,0.65532577,0.076370999,129.47746,58.443253,27.133842,40.083374,111.11758,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,169.56084,0,0,0,169.56084,0,3,1,1,0,0,0.61538464,0.69370002,58.282413,10.946395,0,0,54.095581,0,0,52.929554,0,38.569443,4.66292,47.724434,25.385227,0,11.614578,32.897186,52.929554,10.946395,33.326015,80.389999,0.6193822,4.7004399,2.4961061,7.1105013,169.56084,197.84232,27.133842,0,0,17.742489,89.709534,21.408051,58.443253,179.175,240,18,62 O=C(OCC)CC(=O)CCCC(=O)OCC,Diethyl 3-oxoheptanedioate,NIST2DMolFile,2.622,40420-22-2,35.372272,1,0,0,1,3,0,0,0,34,0,3,16,8,48.251698,1.4191676,0,0,11,0,0,18,0,0,5,0,0,3.4674768,-2.5235207,-0.23037377,0.056303453,2.5800889,-2.5125279,-0.089676283,0.123,2.6245403,-2.3004498,0.047342893,0.1057,2.806608,26.383726,8,0.53333336,0,33,3,15,6,10,0.66666669,30,0,12.388906,9.7838821,7.7426405,7.9746914,7.5957541,5.4263983,3.8284271,4.0472069,0,0,0.83391732,12,0,-0.76420403,-0.38316447,-0.10369655,2.3390443,-0.84834433,-0.26939818,-0.037,2.3446016,-0.5202527,-0.13195725,-0.054299999,2.5497632,6.2607875,8.5209465,8.5209465,1.0797145,1.0797011,-1.7686378,0,2.6002197,5.9081993,-4.8875543e-005,11.310887,14,1.0005342,2.9138588e-005,16,10.173011,9.953125,13.34236,8.3726683,8.1112537,6.9819469,5,0,1,0,0.77100003,-1.24018,5.988131,0,1,0,1,0,8,0,0,0,1.4259083,-1.4259083,0.19594517,0.21134412,74.625397,31.616989,0,68.383965,0,29.416998,0,0,0,0,0,0,40.700764,5.0075121,0.69920003,0.18301493,0.18301493,0.30079994,0.81698507,0.11778501,174.62634,45.708275,45.708275,75.125275,204.04335,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,249.75162,0,0,0,249.75162,0,6,1,0,0,0,0.375,1.2421,0,21.178539,93.586426,41.852516,0,0,0,0,75.473625,66.652031,5.6740999,93.586426,0,0,0,0,75.473625,63.031055,66.652031,69.669998,0.521222,4.9068904,3.3376622,7.648591,249.75162,254.36095,40.700764,0,0,0,166.16783,42.88303,40.700764,230.25999,566,16,64 Clc1cc(C(=O)N)c([N+](=O)[O-])cc1,2-Nitro-5-chlorobenzamide,Name2DMolFile,2.6800001,40763-96-0,22.439964,1,1,0,0,1,0,6,0,18,1,2,13,8,37.042637,2.0579243,0,0,7,1,0,5,0,2,3,0,0,2.6438777,-2.1582129,-0.60596776,0.6241774,2.2846699,-2.4571276,-0.38479978,0.79200393,2.3512969,-1.8908629,-0.33925316,0.89090633,2.5368152,7.4400349,2,0.15384616,6,18,2,13,1,2,0.15384616,10,0,10.008072,7.115253,3.7320509,4.4307213,6.0197444,3.6365349,1.9880339,2.7996597,0,0,1.0163994,6,0,-0.81596071,-0.44517043,0.063190997,2.1106,-1.3703445,-0.23277359,0.23826735,2.1908095,-0.49113154,-0.16642974,0.32568505,2.3687186,5.036634,6.8462305,2.0385399,1.8550303,1.8550303,-2.5908265,0,5.6920614,4.7046018,0,14,14,1,0,11.076923,4.4814816,2.7210884,8.2897863,3.2643135,1.9367356,2.081574,5,2,1,0,1.411,-3.16152,4.5881023,1,1,6,1,1,2,0,0,0,0.96449751,-0.96449751,0.31386673,0.2731109,31.616989,24.356276,2.2085397,0,0,6.6995511,12.949531,0,29.581947,17.742489,0,0,47.497971,0,0.61108732,0.54920703,0.27510607,0.38891265,0.45079294,0.11380659,105.50624,94.822403,47.497971,67.147049,77.830887,19.649082,0.5,1,0,0,0,0,1,0,0,0,1,0,172.65329,0,0,0,172.65329,0,3,1,1,0,0,0.07692308,1.3471,32.897186,12.344399,0,50.935009,27.047791,0,3.5006065,52.929554,0,41.905392,4.6624298,30.947832,0,50.935009,6.6861815,35.653934,52.929554,5.2587838,39.148643,88.910004,0.6193822,4.7004399,2.410059,7.1254349,172.65329,192.38599,13.566921,0,0,17.742489,94.463303,46.880581,31.30941,200.58099,234,18,62 BrCC(CO)(C)C,3-Bromo-2 2-dimethyl-1-propanol,NIST2DMolFile,2.54,40894-00-6,19.986723,1,1,0,0,1,0,0,0,18,1,2,7,6,25.395262,1.4108479,0,1,5,0,0,11,0,0,1,0,0,3.3604352,-2.6674163,-0.0028379087,0.044612776,2.6439657,-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,-3.0382535e-006,12.517375,14,1.0000416,1.8113024e-006,7,2.34375,2.6666667,9.9318075,3.5381751,4.3016829,5.0200677,1,1,1,0,1.5549999,-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 Oc1c(N)cc(C)cc1C,2-amino-4 6-dimethylphenol,Chemidplus3DMolFile,3.8900001,41458-65-5,23.316723,1,1,0,0,1,0,6,0,21,2,3,10,8,30.184917,1.4373771,0,0,8,0,0,11,0,1,1,0,0,2.5427721,-2.3499703,-0.15509206,0.28843352,2.3015985,-2.3360381,-0.061620787,0.3227196,2.4844642,-2.049372,-0.039368212,0.41148311,2.6124697,11.365277,0,0,6,21,0,10,1,0,0,15,0,7.7236147,6.1792645,5.1547008,5.7236147,4.6090608,3.1669824,2.6547005,3.4543605,0,0,0.76349443,5,0,-0.80397964,-0.28604963,0.016349206,2.1774101,-1.3342063,-0.14264269,0.056026157,2.3499842,-0.48442018,-0.10477816,0.073514812,2.4711123,1.9155862,5.5563974,1.0287243,1.3779966,1.3778622,-1.480129,0,3.4782941,4.1046538,-0.0013461015,9.8703375,14,1.0102963,0.00080303883,8.1000004,2.9387755,1.75,5.8646264,2.0413527,1.1746099,1.1971771,2,3,1,0,1.592,-1.3782001,4.0844827,1,1,6,1,1,0,0,0,0,0.31484744,-0.31484744,0.4440248,0.60086966,76.833931,6.6995511,8.458519,0,0,0,0,18.017035,17.742489,0,13.566921,0,0,0,1,0.34904462,0,0,0.65095538,0,141.31845,49.326447,0,0,91.992004,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.31845,0,0,0,141.31845,0,3,0,1,0,0,0,1.59124,58.282413,0,0,0,6.37115,0,0,35.286369,0,74.652206,4.1993198,0,25.385227,0,11.614578,2.7567475,68.183556,0,66.652031,46.25,0.72192812,4.321928,2.0634208,6.3502398,141.31845,165.15379,0,0,0,17.742489,110.00904,0,31.30941,137.18199,110,13,48 Clc1cc([N+](=O)[O-])c(C(=O)OC)cc1,Methyl 4-chloro-2-nitrobenzoate,DSSTox2DMolFile,3.8199999,42087-80-9,24.568758,1,1,0,0,1,0,6,0,20,0,1,14,9,38.928787,1.9464394,0,0,8,1,0,6,0,1,4,0,0,2.6533549,-2.1914556,-0.46850947,0.4912138,2.3024695,-2.2540014,-0.22428462,0.70184195,2.360703,-1.9557506,-0.19716005,0.76007032,2.5382967,11.109242,2,0.14285715,6,20,2,14,1,3,0.21428572,12,0,10.715178,7.9461508,4.7320509,5.4307213,6.5577493,3.9602323,1.9880339,2.7996597,0,0,0.98971581,7,0,-0.74546766,-0.41827124,0.0087140929,2.1402905,-0.83216947,-0.19125582,0.19252993,2.2231252,-0.49201855,-0.12684935,0.27496701,2.3881915,5.4176402,4.0384121,4.0384121,2.8151462,2.8151462,-3.2277982,0,5.6431575,5.000587,0,14,14,1,0,12.071428,5.1855955,2.994329,9.6347446,4.0605497,2.3105428,2.7944546,5,0,1,0,2.4089999,-3.2911301,4.9607897,1,1,6,1,1,2,0,0,0,1.1527253,-1.1527253,0.26182938,0.25605291,31.616989,24.356276,2.2085397,35.658428,0,6.6995511,14.708499,0,29.581947,0,0,0,50.001724,0,0.63348019,0.4084734,0.25664026,0.36651984,0.59152657,0.10987956,123.42218,79.583672,50.001724,71.409775,115.24828,21.408051,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,194.83195,0,0,0,194.83195,0,4,1,1,0,0,0.14285715,2.0348001,0,14.83108,10.999887,50.935009,27.047791,35.383869,3.5006065,52.929554,0,41.905392,4.9445901,41.94772,0,50.935009,6.6861815,2.7567475,52.929554,7.7454643,74.532509,72.120003,0.59167278,4.8073549,2.5470977,7.3400884,194.83195,211.72137,13.566921,0,0,0,130.12173,51.143303,13.566921,215.592,291,20,66 O=[N+]([O-])c1c(C=O)cc(O)cc1,Benzaldehyde 5-hydroxy-2-nitro-,DSSTox2DMolFile,3.3299999,42454-06-8,19.961966,1,1,0,0,2,0,6,0,17,1,3,12,7,30.225744,1.7779849,0,0,7,0,0,5,0,1,4,0,0,2.5443857,-2.1403835,-0.6227774,0.67548746,2.2631667,-2.0741158,-0.51627386,0.71204674,2.3736346,-1.8828101,-0.4308463,0.85741889,2.5081339,7.6800351,2,0.16666667,6,17,2,12,0,2,0.16666667,9,0,9.1378279,5.9285731,3.809401,4.5604777,5.6470656,3.0747733,2.0267091,2.8745749,0,0,0.94946724,6,0,-0.76331532,-0.44858366,0.11948359,2.0814493,-0.80991817,-0.27409273,0.14514734,2.1905649,-0.49114278,-0.20835626,0.28974122,2.3291223,5.2277308,5.3143373,3.2790308,1.5423627,1.4944783,-2.0046802,0,5.3540525,4.1027575,-0.24079375,7.4987144,14,1.736711,0.16423254,10.083333,4.296875,2.4930749,6.7430162,2.7548637,1.5457405,1.5480075,5,1,1,0,1.495,-1.81927,3.9656386,1,1,6,1,1,2,0,0,0,0.98946577,-0.98946577,0.29428214,0.2859371,31.616989,19.836529,10.667059,0,22.058474,6.6995511,0,0,0,0,13.566921,0,47.497971,0,0.49812925,0.4018921,0.31260285,0.50187075,0.59810787,0.1892679,75.6875,61.064888,47.497971,76.255997,90.878601,28.758026,0.5,1,0,0,0,0,1,0,0,0,1,0,151.9435,0,0,0,151.9435,0,3,1,1,0,0,0,1.1129,25.385227,7.0856161,20.14522,50.935009,27.047791,0,0,52.929554,0,8.0001755,4.0148702,30.947832,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,20.14522,83.120003,0.65002245,4.5849624,2.3962615,6.8791814,151.9435,170.70625,13.566921,0,0,0,68.820129,55.989521,27.133842,167.12,191,16,56 O(CCO)c1cc(O)ccc1,Phenol 3-(2-hydroxyethoxy)-,NIST2DMolFile,2.1300001,49650-88-6,23.153931,1,1,0,0,3,0,6,0,21,2,5,11,8,30.264498,1.4411665,0,0,8,0,0,10,0,0,3,0,0,2.1491494,-2.4018388,-0.66009939,0.70270103,2.3925505,-2.5306053,-0.65045148,0.6505754,2.4042399,-2.1709738,-0.51447195,0.83452123,2.61326,12.84807,3,0.27272728,6,21,0,11,3,3,0.27272728,15,0,8.1044483,6.0262899,4.7236147,5.3973413,5.3256984,3.354001,2.3213673,3.1329932,0,0,0.83265799,7,0,-0.7934553,-0.41729811,0.12289719,2.087024,-0.93164009,-0.39711434,0.12224526,2.2310665,-0.51512146,-0.2351335,0.20723529,2.3533325,3.0760722,6.2495065,3.1463223,0.91893667,0.91885895,-1.1006039,0,3.4368382,4.1273508,-0.0036838951,9.4320898,14,1.024619,0.0022002636,9.090909,4.7928996,3.2653062,7.1800485,3.686276,2.4521625,2.4061491,3,2,1,0,0.89700001,-0.87076998,4.1543159,0,1,6,1,1,3,0,0,0,0.73499423,-0.73499423,0.29189745,0.44560286,47.425484,24.267014,8.458519,22.058474,22.058474,0,0,0,0,0,13.566921,13.566921,0,2.503756,0.75225621,0.19257002,0.10441907,0.24774382,0.80742997,0.14332473,115.77641,29.637598,16.070677,38.12915,124.26797,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,153.90556,0,0,0,153.90556,0,4,0,1,0,0,1,0.7633,61.77034,0,0,41.852516,0,0,0,70.572739,0,10.486856,4.0687599,0,61.77034,0,10.486856,0,70.572739,41.852516,0,49.689999,0.68403846,4.4594316,2.6227601,6.5664282,153.90556,173.04224,2.503756,0,0,0,124.26797,0,29.637598,154.16499,170,11,48 Clc1sc(C#N)cc1,5-chlorothiophene-2-carbonitrile,Name2DMolFile,2.9200001,50478-16-5,16.313585,1,1,0,0,1,0,5,0,10,0,1,8,6,19.60964,1.9609641,0,0,5,1,0,2,0,1,0,0,1,2.2877285,-1.8868148,-0.59881985,0.62571537,2.0582047,-1.713722,-0.41704389,0.77028155,2.304157,-1.5608457,-0.3945547,0.84718406,2.4306846,5.5464139,0,0,5,10,0,8,1,1,0.125,4,1,5.9831276,5.4605522,2.6547005,3.2760208,3.8256986,3.175982,1.1606836,1.7247449,0,0,0.98470223,5,0,-0.73522645,-0.40610823,0.12106975,1.7039443,-0.56976318,-0.17171921,0.39357394,1.9516562,-0.39285472,-0.12043876,0.47193107,2.0738685,2.0627677,0.24055007,0.24055007,2.8090649,2.8090649,-2.9742403,0,3.8595293,3.4986079,0,14,14,1,0,6.125,2.52,1.4876033,6.0146842,2.4674277,1.4528736,1.8550998,1,0,1,0,1.9,-2.5880301,3.656914,0,1,5,1,1,1,0,0,0,0.29051599,-0.29051599,0.64496481,0.66019976,10.680409,20.299505,0,19.760618,0,0,0,31.616989,29.581947,0,17.742489,0,0,0,1,0.60873097,0,0,0.39126903,0,129.68196,78.941429,0,0,50.740532,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.68196,0,0,0,129.68196,0,3,0,1,0,0,0.25,2.2731841,0,0,0,47.661102,1.3584013,0,1.6734328,35.286369,0,70.426331,3.4044001,0,31.059357,0,19.633581,0,35.286369,0,70.426331,23.790001,0.8112781,4,2.0400712,5.6417408,129.68196,143.78052,17.742489,0,0,0,91.639961,20.299505,17.742489,143.597,63,6,36 Clc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C)c1,Toluene 5-chloro-2 4-dinitro- (6CI 7CI),NIH3DMolFile,5.3299999,51676-74-5,23.241964,1,1,0,0,0,0,6,0,19,0,0,14,10,39.449497,2.0762894,0,0,7,1,0,5,0,2,4,0,0,2.6860769,-2.2232246,-0.31042984,0.3931655,2.3516047,-2.1316457,-0.16596842,0.54780197,2.4601719,-2.0009518,-0.099240094,0.64318222,2.5680511,8.398035,2,0.14285715,6,19,2,14,1,2,0.14285715,11,0,10.878315,7.8160143,4.1547008,4.7236147,6.430428,3.8991575,2.1547005,2.8770101,0,0,1.0456495,6,0,-0.71424603,-0.41832009,-0.015419805,2.1947057,-0.81287068,-0.13923189,0.17324026,2.3113878,-0.49516082,-0.099695571,0.25153628,2.4175103,5.9338479,2.8282702,2.8282702,3.0631309,3.0631309,-3.5260286,0,5.6809607,4.8832083,0,14,14,1,0,12.071428,4.6799998,2.75,9.5414438,3.6260383,2.0982578,2.4712601,6,0,1,0,2.7360001,-3.8601,4.7220788,1,1,6,1,1,2,0,0,0,1.1090008,-1.1090008,0.27450481,0.23291576,47.425484,8.0560684,4.5197463,15.808495,0,6.6995511,6.6995511,0,29.581947,0,0,0,67.862099,0,0.5646401,0.52206004,0.36357367,0.43535987,0.47793993,0.071786188,105.39174,97.444046,67.862099,81.2612,89.208893,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,186.65294,0,0,0,186.65294,0,3,1,1,0,0,0,2.4648199,0,14.171232,0,101.87002,3.185575,0,3.5006065,35.286369,0,77.988152,4.94978,14.171232,0,101.87002,6.6861815,5.513495,35.286369,0,72.474655,91.639999,0.59167278,4.8073549,2.5049582,7.3390279,186.65294,202.30487,0,0,0,0,118.79084,67.862099,0,216.58,287,21,68 OCCC#CCCCCCC,3-Decyn-1-ol,NIST2DMolFile,4.1269999,51721-39-2,30.404274,1,0,0,1,1,0,0,0,29,1,2,11,10,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,2.703697,-2.6500134,-0.26557392,0.23528913,2.5889492,-2.4824624,-0.16966948,0.32086083,2.7564449,-2.401511,-0.02317138,0.459589,2.8390477,19.677727,7,0.69999999,0,28,0,10,6,7,0.69999999,27,1,8.3639612,7.3969612,6.9497476,7.3639612,5.4142137,4.4804411,4.1642137,4.7071066,0,0,0.67935735,10,0,-0.79978198,-0.3103964,-0.045217831,2.2862501,-0.87365127,-0.20899184,-0.012541921,2.4194696,-0.53195775,-0.089132741,0.13111745,2.5105951,1.2923132,4.0846667,2.8589315,3.3595266,3.3595266,-2.9714403,0,1.0986123,4.7016344,0,14,14,1,0,11,10,10,9.6511641,8.6480942,8.5373192,7.5876522,1,1,1,0,2.799,-3.0950699,4.9288206,0,1,1,1,0,7,0,0,0,0.39856151,-0.39856151,0.49175203,0.55021822,92.642426,15.808495,15.808495,22.058474,0,0,0,0,31.616989,0,0,13.566921,0,0,0.92915511,0.23594509,0.070844874,0.070844874,0.76405489,0,177.93488,45.18391,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,0,0,0,0,0,2.342608,25.385227,0,0,54.987408,0,0,0,0,113.21043,33.326015,4.8237801,0,25.385227,0,34.061146,0,113.21043,20.926258,33.326015,20.23,0.64681429,4.321928,3.1036434,6.5080428,191.5018,200.34964,0,0,0,0,177.93488,0,13.566921,154.25299,220,8,38 Ic1ccc(C(=O)OCC)cc1,Ethyl 4-iodobenzoate,NIST2DMolFile,4.5300002,51934-41-9,28.795137,1,1,0,0,1,0,6,0,21,0,1,12,9,33.180016,1.5800008,0,0,9,0,0,9,1,0,2,0,0,2.2673137,-2.3710647,-0.57420063,0.60193533,2.3634129,-2.3867283,-0.3463065,0.81961238,2.3730159,-2.1443388,-0.22229125,0.91367078,2.6044877,16.302862,2,0.16666667,6,21,1,12,2,3,0.25,14,0,8.9746914,8.8684673,5.5165076,6.2675848,5.736382,4.7431288,2.7784741,3.6734333,0,0,1.2136103,8,0,-0.76150435,-0.3823266,0.044975232,2.0836535,-0.83160883,-0.21555841,0.19860961,2.1785932,-0.51356816,-0.15432982,0.26521236,2.4107611,2.6860263,3.439178,3.439178,3.1727116,3.1727116,-3.4885683,0,4.4569774,5.4852643,0,14,14,1,0,10.083333,4.8888888,3.1141868,10.026821,4.8588328,3.0937147,4.0598874,2,0,1,0,3.378,-3.08534,5.7525363,0,1,6,1,1,2,0,0,0,0.5997287,-0.5997287,0.49312064,0.4969644,95.682526,2.2085397,0,22.058474,0,14.708499,0,46.990013,0,0,0,0,16.070677,0,0.84432846,0.31894141,0.0812805,0.15567152,0.68105859,0.07439103,166.93954,63.060692,16.070677,30.779177,134.65804,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,197.71872,0,0,0,197.71872,0,4,0,1,0,0,0.83333331,2.4679,0,7.7454643,12.659531,20.926258,27.047791,0,0,70.572739,0,90.108025,5.5115499,34.862103,0,1.6596429,3.185575,0,70.572739,28.671722,90.108025,26.299999,0.65002245,4.5849624,2.6897535,6.831584,197.71872,220.00555,13.566921,0,0,0,166.93954,17.212255,13.566921,276.073,211,14,54 O=C(OC1CCCCC1)CC#N,cyclohexyl 2-cyanoacetate,Chemidplus3DMolFile,2.9100001,52688-11-6,27.212309,1,0,0,1,2,0,0,0,25,0,2,12,7,37.461365,1.4984546,0,0,9,0,0,13,0,1,2,0,0,2.1159315,-2.7623298,-0.51744241,0.40838477,2.7282495,-2.6763487,-0.41382414,0.47980198,2.8361442,-2.5207093,-0.23347692,0.6550107,2.9690585,17.745691,2,0.16666667,0,25,1,12,2,4,0.33333334,23,1,8.8115549,7.0837011,5.8199911,6.1044478,5.8256984,4.3911605,3.5236034,3.7247448,0,0,0.79294997,8,0,-0.78731251,-0.44906181,0.083331339,2.4337656,-0.84602606,-0.30718696,0.089706331,2.5153847,-0.52746373,-0.17919718,0.21220902,2.6459455,3.9793894,4.481144,4.481144,1.3066686,1.3066688,-1.7744057,0,2.0537586,4.5478644,-1.2788441e-006,12.893182,14,1.0000186,7.6240224e-007,10.083333,5.6122451,4,8.1382713,4.4325809,3.1056402,3.0061288,3,0,1,0,1.614,-1.72914,4.6839886,0,1,6,1,1,5,0,0,0,0.76146877,-0.76146877,0.3773348,0.39803112,79.042473,20.299505,8.458519,0,15.808495,14.708499,0,0,0,0,17.742489,0,13.566921,2.503756,0.72934705,0.19643895,0.093363248,0.27065295,0.80356103,0.17728971,125.54299,33.813168,16.070677,46.587669,138.31749,30.516994,0.5,1,0,0,0,0,1,0,0,0,1,0,172.13066,0,0,0,172.13066,0,4,0,1,0,0,0.58333331,1.775984,0,7.7454643,41.330753,47.661102,0,0,0,0,113.21043,0,4.3195,34.862103,31.059357,0,23.070396,0,113.21043,7.7454643,0,50.09,0.65002245,4.5849624,2.7591515,6.8243332,172.13066,194.34265,31.30941,0,0,0,103.30949,37.511761,31.30941,167.20799,221,12,52 S=C=NCCCN=C=S,1 3-propylene diisothiocyanate,NIST2DMolFile,5.7199998,52714-52-0,20.800758,0,0,1,3,4,0,0,0,15,0,4,9,3,27.483944,1.8322629,0,0,5,0,0,6,0,2,0,0,2,2.6321929,-2.4632981,-0.27888283,0.31214437,2.4732275,-2.4724367,-0.16865686,0.54294276,2.4754226,-2.2382712,-0.065796681,0.65696937,2.6968164,11.479242,4,0.5,0,14,4,8,4,4,0.5,10,0,6.9497476,6.4652371,3.1213202,3.5355339,4.4142137,3.304414,1,1,0,0,0.91495746,8,0,-0.76752073,-0.29757103,8.1179867e-005,1.9075824,-0.79495829,-0.15583283,0.15306874,1.9580395,-0.51253128,-0.084800571,0.30108568,2.1657684,6.3805609,2.0973079,2.0973079,1.5345489,1.5345526,-2.3569767,0,2.7693789,4.1005926,8.7341587e-006,14,12.058775,1.0001105,5.2070204e-006,9,8,8,8.7424917,7.7400055,7.7102079,7.5185485,2,0,1,0,3.2179999,-2.10045,4.4357905,0,1,2,1,0,4,0,0,0,0.64866644,-0.64866644,0.24786617,0.37152976,0,15.808495,40.59901,62.769024,0,0,0,0,44.551136,0,0,11.365152,0,0,0.93509072,0.31935227,0.064909302,0.064909302,0.68064773,0,163.72766,55.916286,11.365152,11.365152,119.17653,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.09282,0,0,0,175.09282,0,4,1,0,0,0,0,1.5821,0,27.891474,0,36.879158,0,33.57106,0,0,18.868406,90.384056,4.4404998,0,33.57106,0,0,0,18.868406,64.77063,90.384056,88.900002,0.71696228,4,2.7942088,5.9168892,175.09282,166.34763,74.134178,0,0,0,56.407505,44.551136,74.134178,158.24901,120,6,30 Oc1c(C)c(N)ccc1,2-Amino-o-cresol,Chemidplus3DMolFile,2.45,53222-92-7,20.223137,1,1,0,0,1,0,6,0,18,2,3,9,7,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.4796133,-2.3143804,-0.55087906,0.61402065,2.2647614,-2.3446879,-0.45372799,0.66705829,2.4512472,-2.0085635,-0.37989342,0.77058691,2.5784614,9.1788626,0,0,6,18,0,9,1,0,0,12,0,6.8533711,5.2566147,4.2320509,4.8533711,4.2152143,2.7562988,2.2440169,3.0605135,0,0,0.77805269,4,0,-0.8109988,-0.38923052,0.081351005,2.0726557,-1.3344579,-0.25349253,0.12838027,2.2526801,-0.47828117,-0.19034725,0.20594126,2.3718348,1.8940948,5.3701243,1.0058527,0.91566539,0.91563898,-1.1464162,0,3.4921646,3.6521306,-0.00099013094,10.003877,14,1.0078698,0.00059057359,7.1111112,2.7222223,1.4693878,4.9395695,1.7919974,0.91730928,0.98352176,2,3,1,0,1.22,-0.90428001,3.640599,1,1,6,1,1,0,0,0,0,0.29091313,-0.29091313,0.43963644,0.6539858,79.042473,6.6995511,8.458519,0,0,0,0,0,0,17.742489,13.566921,0,0,0,1,0.24945758,0,0,0.7505424,0,125.50996,31.30941,0,0,94.200546,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,125.50996,0,0,0,125.50996,0,3,0,1,0,0,0,1.28282,58.282413,0,0,0,3.185575,0,0,52.929554,0,41.326191,3.72562,0,25.385227,0,8.4290028,2.7567475,85.826744,0,33.326015,46.25,0.7642045,4.1699252,1.9031855,6.0367746,125.50996,146.62631,0,0,0,17.742489,94.200546,0,31.30941,123.155,82,11,42 OC(CC#CCC)CC,5-Octyn-3-ol,NIST2DMolFile,2.6240001,53723-18-5,24.217102,1,0,0,1,1,0,0,0,23,1,2,9,8,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,2.902734,-2.5654564,-0.25464967,0.2299808,2.5503068,-2.5493851,-0.16700904,0.31809703,2.5985267,-2.3349886,-0.022982486,0.44027409,2.7773564,15.304898,4,0.5,0,22,0,8,4,4,0.5,21,1,7.112884,6.145884,5.6986704,6.112884,4.3080606,3.4460158,3.1878169,3.73071,1,1,0.68640929,7,0,-0.79684871,-0.26293713,-0.050123192,2.1435654,-0.87465185,-0.22209318,-0.017871238,2.2090335,-0.52864814,-0.089096703,0.083318777,2.3664167,1.311537,3.9833443,2.7954443,1.818388,1.818388,-1.3548532,0,1.0986123,3.7928631,0,14,14,1,0,9,6.125,5.8775511,7.6442938,5.083344,4.769527,4.3176193,1,1,1,0,2.1070001,-1.56317,3.973794,0,1,1,1,0,4,0,0,0,0.40142345,-0.40142345,0.41078085,0.55319571,74.625397,15.808495,15.808495,8.458519,0,0,0,0,31.616989,0,0,13.566921,0,0,0.91514564,0.28260288,0.084854342,0.084854342,0.71739709,0,146.31789,45.18391,13.566921,13.566921,114.7009,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,0,0,0,0,0,1.5608079,25.385227,0,6.4686494,34.061146,0,0,0,0,56.605217,66.652031,3.89818,0,25.385227,0,40.529797,0,56.605217,0,66.652031,20.23,0.71696228,4,2.6139247,5.9458728,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,126.199,110,7,32 OC(CC#CCCC)CC,5-Nonyn-3-ol,NIST2DMolFile,2.9579999,53723-19-6,27.310688,1,0,0,1,1,0,0,0,26,1,2,10,9,29.682108,1.1416196,0,0,9,0,0,16,0,0,1,0,0,2.9072511,-2.5667088,-0.25378773,0.22981748,2.55108,-2.5496016,-0.16592374,0.3178522,2.6070673,-2.3357117,-0.022908069,0.43919969,2.7788441,17.491312,5,0.55555558,0,25,0,9,4,5,0.55555558,24,1,7.8199911,6.8529911,6.4057775,6.8199911,4.8080606,3.9460158,3.6878169,4.23071,1,1,0.68252403,8,0,-0.79707468,-0.26293287,-0.050135408,2.1987762,-0.87465429,-0.21833552,-0.017871343,2.2773108,-0.52994233,-0.089081489,0.083286643,2.4233706,1.3114893,4.0378714,2.8498659,2.3314676,2.3314676,-1.8824173,0,1.0986123,4.2472486,0,14,14,1,0,10,7.1111112,7,8.6480942,6.0399361,5.8582439,5.2233934,1,1,1,0,2.549,-2.0783899,4.4359412,0,1,1,1,0,5,0,0,0,0.40142387,-0.40142387,0.4107804,0.55319512,90.433891,15.808495,15.808495,8.458519,0,0,0,0,31.616989,0,0,13.566921,0,0,0.92278063,0.25717491,0.077219337,0.077219337,0.74282509,0,162.12639,45.18391,13.566921,13.566921,130.5094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,4,0,0,0,0,0,1.9509079,25.385227,0,6.4686494,34.061146,0,0,0,0,75.473625,66.652031,4.35988,0,25.385227,0,40.529797,0,75.473625,0,66.652031,20.23,0.68007702,4.1699252,2.8044541,6.2503233,175.69331,181.82216,0,0,0,0,162.12639,0,13.566921,140.226,153,8,36 O=C(OC)C(CC)C,(+/-)-methyl- 2-methylbutyrate,NIST2DMolFile,1.835,53955-81-0,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,3.3330352,-2.5694394,-0.15754515,0.05296215,2.5795662,-2.5253294,-0.02550111,0.123,2.6476204,-2.3421497,0.064778656,0.1057,2.8074365,15.992484,2,0.2857143,0,19,1,7,3,3,0.42857143,18,0,6.5689139,5.6009536,4.7844572,4.8618073,3.718744,2.7978771,1.9813805,2.0260386,1,1,0.76013976,5,0,-0.77228415,-0.30917805,-0.10703785,2.1571259,-0.85607529,-0.20104119,-0.037,2.2045918,-0.52644515,-0.10978143,-0.054299999,2.3638012,2.3996801,3.7762895,3.7762895,1.2130986,1.2130986,-1.0726162,0,0.95502132,3.2147391,0,14,14,1,0,8,3.9375,2.8125,7.054143,3.4012969,2.3859844,2.9991543,2,0,1,0,1.472,-0.92483002,3.2894342,0,1,0,1,0,2,0,0,0,0.56288874,-0.56288874,0.4822,0.53053755,74.625397,2.2085397,0,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.25,1.2055,0,7.7454643,34.862103,0,4.4107962,35.383869,0,0,18.868406,66.652031,3.1471,34.862103,0,4.4107962,0,0,18.868406,7.7454643,102.0359,26.299999,0.75787848,3.8073549,2.1055162,5.6514521,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,116.16,68,8,30 Clc1c(Cl)c(OC)ccc1Cl,2 3 4-Trichloroanisole,IndexNet2DMolFile,4.6399999,54135-80-7,22.995964,0,0,1,1,1,0,6,0,16,0,1,11,10,27.983988,1.7489992,0,0,7,3,0,5,0,0,1,0,0,2.5607812,-2.2285922,-0.67689347,0.59002811,2.2053068,-2.2394569,-0.37394449,0.97518736,2.4277728,-1.9523485,-0.29357776,0.98463827,2.5149071,8.6420345,1,0.090909094,6,16,0,11,1,1,0.090909094,10,0,8.4307213,7.9646292,4.1547008,4.7236147,5.1639023,3.9738963,1.6606836,2.3164966,0,0,1.0474995,6,0,-0.78368366,-0.40749615,-0.023245407,1.9651617,-0.88668025,-0.15358345,0.41017148,2.2172124,-0.48320171,-0.097092636,0.37570196,2.2895634,1.765938,1.7363037,1.7363037,3.8504474,3.8504474,-3.6552637,0,3.8493052,4.5820303,0,14,14,1,0,9.090909,3.5999999,1.7728531,10.735167,4.3255467,2.162921,4.221406,1,0,1,0,3.632,-3.6381299,4.7815337,0,1,6,1,1,1,0,0,0,0.5678457,-0.5678457,0.31907195,0.57552415,31.616989,13.559239,8.458519,35.658428,0,0,0,0,88.745842,0,0,0,0,2.503756,0.98613209,0.50541818,0.013867939,0.013867939,0.49458185,0,178.03902,91.249596,2.503756,2.503756,89.293175,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.54277,0,0,0,180.54277,0,3,0,1,0,0,0.090909094,3.6554,10.999887,0,0,0,0,35.383869,10.50182,35.286369,0,122.68936,4.8024001,0,10.999887,0,15.745248,0,35.286369,0,152.8298,9.2299995,0.68403846,4.4594316,2.2551539,6.6253252,180.54277,197.07407,2.503756,0,0,0,178.03902,0,2.503756,211.47499,146,16,52 OCCC#CCCCCCCCCCC,3-tetradecyn-1-ol,NIST2DMolFile,5.3769999,55182-74-6,42.778618,0,0,1,2,1,0,0,0,41,1,2,15,14,44.145229,1.076713,0,0,14,0,0,26,0,0,1,0,0,2.8119557,-2.714946,-0.26557389,0.23528913,2.6466432,-2.5416009,-0.16966945,0.32086083,2.819334,-2.462364,-0.02317138,0.45958871,2.9006002,28.423382,11,0.78571427,0,40,0,14,10,11,0.78571427,39,1,11.192389,10.225389,9.7781744,10.192389,7.4142137,6.4804411,6.1642137,6.7071066,0,0,0.67096591,14,0,-0.80278325,-0.31028143,-0.045218401,2.5082309,-0.87365168,-0.19946349,-0.012542085,2.6541111,-0.53378981,-0.089131996,0.13102759,2.7278097,1.2923121,4.3556871,3.1299493,5.3974261,5.3974261,-5.0576615,0,1.0986123,6.519177,0,14,14,1,0,15,14,14,13.659182,12.657626,12.583831,11.526188,1,1,1,0,4.5669999,-5.1559501,6.773807,0,1,1,1,0,11,1,0,0,0.39856151,-0.39856151,0.49175203,0.55021822,155.8764,15.808495,15.808495,22.058474,0,0,0,76.833931,31.616989,0,0,13.566921,0,0,0.94674122,0.1773756,0.053258795,0.053258795,0.82262439,0,241.16885,45.18391,13.566921,13.566921,209.55186,0,0.5,1,0,0,0,0,1,0,0,0,1,0,254.73578,0,0,0,254.73578,0,7,0,0,0,0,0,3.903008,25.385227,0,0,54.987408,0,0,0,0,188.68405,33.326015,6.6705799,0,25.385227,0,34.061146,0,188.68405,20.926258,33.326015,20.23,0.54200274,4.8073549,3.5737085,7.4149699,254.73578,274.45953,0,0,0,0,241.16885,0,13.566921,210.36099,560,12,54 O=C(OCC)C#CCC,ethyl pent-2-ynoate,Chemidplus3DMolFile,3.8199999,55314-57-3,20.59193,1,1,0,0,1,0,0,0,19,0,1,9,6,25.839857,1.3599925,0,0,7,0,0,10,0,0,2,0,0,3.0075021,-2.3628395,-0.2182218,0.056333084,2.3553052,-2.3804405,-0.087307692,0.123,2.4428225,-2.140671,0.051561367,0.1057,2.5778923,13.80607,3,0.375,0,18,1,8,2,4,0.5,16,1,7.112884,5.73071,4.9142137,5.4057775,4.3080606,2.9646904,2.267767,2.8224618,0,0,0.74680591,7,0,-0.75843757,-0.37592739,-0.10366692,1.8909268,-0.85182983,-0.26780814,-0.037,1.9203095,-0.51474339,-0.11476941,-0.054299999,2.1232049,2.2425296,3.5850813,3.5850813,1.968429,1.968429,-1.7161893,0,2.2306025,3.5007367,0,14,14,1,0,9,6.125,5.8775511,6.8025746,4.4453435,4.0993218,3.3599756,2,0,1,0,1.747,-2.0901899,3.6522644,0,1,1,1,0,3,0,0,0,0.62252837,-0.62252837,0.54602522,0.46861979,74.625397,15.808495,0,22.058474,0,0,14.708499,0,15.808495,0,0,13.566921,2.503756,0,0.80651766,0.20039706,0.10102259,0.19348234,0.79960293,0.092459746,128.30086,31.879171,16.070677,30.779177,127.20086,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,4,0,0,0,0,0.33333334,0.96290803,0,7.7454643,34.862103,54.987408,0,0,0,0,18.868406,66.652031,3.47,34.862103,0,0,34.061146,0,18.868406,28.671722,66.652031,26.299999,0.71696228,4,2.5821123,5.9549446,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,126.155,108,7,32 Brc1c(O)c(-c2ccccc2)cc(Br)c1,Phenol 2 4-dibromo-6-phenyl- (7CI),NIST2DMolFile,5.21,55815-20-8,33.356342,0,0,2,2,1,0,12,0,23,1,2,15,14,35.022373,1.522712,0,2,12,0,0,8,0,0,1,0,0,2.0044234,-2.2393305,-0.63187557,0.67719781,2.2138324,-2.01724,-0.50369275,0.94381493,2.4732342,-1.8932836,-0.46707222,1.0011916,2.5723324,11.325656,1,0.0625,12,24,0,16,1,1,0.0625,12,0,10.836499,10.916588,6.5414519,7.8364987,7.1815405,6.0029521,3.8153841,5.4494896,0,0,1.1214415,7,0,-0.75543237,-0.38674021,0.073169425,2.2183926,-0.7617541,-0.24856979,0.36697263,2.4630954,-0.42609933,-0.2035169,0.45616361,2.566498,1.4230692,4.0367036,2.0691984,4.8005233,4.7798719,-4.7203741,0,6.7318497,6.5477862,-0.57087028,6.8760509,14,1.979943,0.50435299,11.484375,4.8884296,2.5714285,11.481544,4.8871346,2.5707085,3.7407901,1,1,1,0,5.224,-5.6300902,6.8287349,0,1,12,1,2,1,1,0,0,0.28525436,-0.28525436,0.48019817,0.66409343,117.32875,2.2522078,8.458519,0,0,0,0,87.249695,0,0,13.566921,0,0,0,1,0.44052407,0,0,0.55947596,0,228.85609,100.81662,0,0,128.03947,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,228.85609,0,0,0,228.85609,0,4,0,2,0,0,0,4.5841999,25.385227,0,0,0,0,6.110209,0,129.87344,0,97.151619,6.89428,0,25.385227,6.110209,5.2434282,6.37115,123.50229,0,91.908188,20.23,0.59002918,5,2.6460435,7.5311775,228.85609,285.29263,0,0,0,0,215.28917,0,13.566921,328.00299,348,22,76 O=C(OCC)CC(O)C,ethyl 3-oxidanylbutanoate,Chemidplus3DMolFile,1.47,56816-01-4,20.967516,1,1,0,0,2,0,0,0,21,1,3,9,5,28.954453,1.3787835,0,0,6,0,0,12,0,0,3,0,0,3.1777096,-2.5091486,-0.31642428,0.23662052,2.5430655,-2.5597022,-0.24379534,0.24219544,2.509762,-2.290756,-0.10211888,0.29400066,2.7545955,15.992484,3,0.375,0,20,1,8,3,4,0.5,19,0,7.276021,5.7552738,4.4915638,4.5689139,4.1639023,3.0013812,2.0462587,2.1009536,1,1,0.83387703,6,0,-0.79740727,-0.35148787,-0.035756677,2.115202,-0.87492067,-0.30041853,-0.027428249,2.0952954,-0.52488661,-0.16000429,0.016946977,2.3144546,3.6449025,5.3935733,4.1723351,0.40587884,0.40587884,-0.56804061,0,0.95514745,3.3948531,0,14,14,1,0,9,4.8395061,5.8775511,8.0597343,4.2673211,5.1055713,3.821497,3,1,1,0,0.25600001,-0.33250999,3.4243512,0,1,0,1,0,3,0,0,0,0.78803718,-0.78803718,0.34828568,0.38233632,58.816898,0,15.808495,30.516994,0,14.708499,0,0,0,0,0,13.566921,13.566921,2.503756,0.70334774,0.19826007,0.19826007,0.29665226,0.80173993,0.098392189,105.14239,29.637598,29.637598,44.346096,119.85088,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,149.48848,0,0,0,149.48848,0,3,0,0,0,0,0.66666669,0.3204,25.385227,7.7454643,41.330753,20.926258,0,0,0,0,18.868406,66.652031,3.2930801,34.862103,25.385227,0,6.4686494,0,18.868406,28.671722,66.652031,46.529999,0.71696228,4,2.4313922,5.9750462,149.48848,143.98166,13.566921,0,0,0,105.14239,17.212255,27.133842,132.159,102,7,34 Clc1c(Cl)cc(Cl)cc1C=O,2 3 5-trichlorobenzaldehyde,Chemidplus3DMolFile,4.7199998,56961-75-2,21.662378,0,0,1,1,1,0,6,0,14,0,1,11,9,24.14171,1.7244078,0,0,7,3,0,3,0,0,1,0,0,2.5612757,-2.1168487,-0.64938039,0.61702281,2.1741462,-2.0002675,-0.2431428,1.032228,2.3685,-1.789508,-0.24355625,1.0423541,2.508122,5.4976211,1,0.090909094,6,14,1,11,1,1,0.090909094,7,0,8.4307213,7.5419793,3.7320509,4.4307213,5.1470656,3.8799181,1.9433757,2.7079082,0,0,1.066885,5,0,-0.69289505,-0.40534231,0.014923237,1.9362003,-0.77260917,-0.10829946,0.44595852,2.1508069,-0.37266648,-0.086270459,0.46033806,2.2752118,2.4016674,1.7188784,1.7188784,3.9786239,3.9786239,-3.836987,0,4.6217151,4.5159116,0,14,14,1,0,9.090909,3.5999999,1.9753087,9.873023,3.944073,2.1808889,3.539993,1,0,1,0,3.6789999,-3.5938599,4.6788025,0,1,6,1,1,1,0,0,0,0.5279249,-0.5279249,0.44523099,0.53627896,31.616989,15.767779,0,0,22.058474,0,0,0,88.745842,0,0,0,13.566921,0,0.79258138,0.59568667,0.078989498,0.20741864,0.40431333,0.12842913,136.13062,102.31276,13.566921,35.625397,69.443245,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,171.756,0,0,0,171.756,0,3,1,1,0,0,0,3.4593,0,0,20.14522,0,27.047791,0,10.50182,35.286369,0,117.44593,4.6859498,23.862217,0,0,13.687394,0,35.286369,0,137.59116,17.07,0.68403846,4.4594316,2.2090006,6.6298118,171.756,193.49319,13.566921,0,0,0,136.13062,22.058474,13.566921,209.459,146,15,52 Brc1c(Cl)c(Cl)ccc1,1-bromo-2 3-dichlorobenzene,NIST2DMolFile,4.3000002,56961-77-4,19.970379,0,0,1,1,0,0,6,0,12,0,0,9,9,20.754887,1.729574,0,1,6,2,0,3,0,0,0,0,0,2.4796133,-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(C=O)ccc(O)c1,2-Chloro-4-hydroxybenzaldehyde,NIST2DMolFile,3.8900001,56962-11-9,19.437965,1,1,0,0,2,0,6,0,15,1,3,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,0,2,0,0,2.4095986,-2.1558356,-0.72421229,0.75065815,2.1724179,-2.0275414,-0.54557008,0.86422145,2.3603227,-1.8381569,-0.4870857,0.97851211,2.4944131,6.8440351,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,5.7987566,3.809401,4.5604777,4.736382,3.0529647,2.0267091,2.8745749,0,0,0.9309895,6,0,-0.76356119,-0.44270876,0.12020536,1.9575443,-0.77294266,-0.26482743,0.2181188,2.1384375,-0.42925113,-0.19487186,0.34017828,2.2673554,2.7131543,4.1001263,2.159873,2.2174695,2.1008112,-2.1788664,0,4.413784,3.8588383,-0.77152294,6.4714937,14,1.7117369,0.8801477,8.1000004,3.4082839,1.9911112,6.5776882,2.6963224,1.5416498,1.7735568,2,1,1,0,2.152,-1.76333,3.9396825,0,1,6,1,1,1,0,0,0,0.55511415,-0.55511415,0.42332959,0.51001352,47.425484,6.7282863,8.458519,0,22.058474,0,0,0,29.581947,0,13.566921,0,13.566921,0,0.7480284,0.40113991,0.095956229,0.2519716,0.59886009,0.15601537,105.76115,56.71579,13.566921,35.625397,84.670761,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,141.38655,0,0,0,141.38655,0,3,1,1,0,0,0.80000001,1.8581001,25.385227,0,20.14522,0,27.047791,0,3.5006065,52.929554,0,44.392071,3.85043,23.862217,25.385227,0,11.929609,0,52.929554,0,59.293865,37.299999,0.72192812,4.321928,2.2474968,6.3253284,141.38655,162.76015,13.566921,0,0,0,92.194237,22.058474,27.133842,156.56799,116,12,46 O=C(OCC)Cc1sccc1,ethyl 2-thiophen-2-ylethanoate,Chemidplus3DMolFile,3.27,57382-97-5,25.25193,1,1,0,0,1,0,5,0,21,0,1,11,8,33.019386,1.5723517,0,0,8,0,0,10,0,0,2,0,1,2.0991659,-2.3920615,-0.44192177,0.51827008,2.4029315,-2.4292784,-0.27371073,0.61668319,2.40751,-2.1617188,-0.22032355,0.71077186,2.6524291,16.086069,3,0.27272728,5,21,1,11,2,4,0.36363637,15,0,8.1044483,7.1875057,5.1462646,5.6902347,5.3256984,4.3859582,2.3695555,2.9318516,0,0,0.85031372,7,0,-0.77157032,-0.38366598,0.038989633,2.081064,-0.86271834,-0.25480774,0.12277175,2.1717472,-0.51361978,-0.15338518,0.19808304,2.3650899,2.4057417,3.5588846,3.5588846,2.1238904,2.1238904,-2.4017055,0,3.3397694,4.5854445,0,14,14,1,0,9.090909,4.7928996,3.2653062,8.2705917,4.3154697,2.9130082,3.2446809,2,0,1,0,1.806,-1.96196,4.7496023,0,1,5,1,1,3,0,0,0,0.73694873,-0.73694873,0.37363502,0.40861845,29.408449,0,15.808495,41.819092,0,14.708499,0,31.616989,21.969158,0,0,0,13.566921,2.503756,0.82042629,0.40639597,0.093760498,0.1795737,0.59360403,0.085813202,140.62218,69.656822,16.070677,30.779177,101.74454,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,171.40135,0,0,0,171.40135,0,4,0,1,0,0,0.36363637,1.85367,0,7.7454643,34.862103,20.926258,1.3584013,18.868406,0,51.102379,0,64.603706,4.4656,34.862103,0,0,1.3584013,0,69.970787,28.671722,64.603706,26.299999,0.68403846,4.4594316,2.6382761,6.5652437,171.40135,188.34459,13.566921,0,0,0,140.62218,17.212255,13.566921,170.23199,173,9,48 O=C(OCC=C)CCCCCCCCC,prop-2-enyl decanoate,Chemidplus3DMolFile,3.48,57856-81-2,40.487034,0,0,1,2,1,0,0,0,39,0,1,15,12,45.98587,1.1791248,0,0,13,0,0,24,0,0,2,0,0,3.0284934,-2.7055774,-0.37082058,0.27172846,2.6458929,-2.5438571,-0.25679874,0.31087646,2.8102715,-2.4550343,-0.13691059,0.35013554,2.8961809,29.110968,10,0.71428573,0,38,2,14,9,11,0.78571427,36,0,11.355525,9.9649143,9.1484184,9.6484184,7.3080606,6.07408,5.3771567,5.8224621,0,0,0.70572251,13,0,-0.80261081,-0.36935186,-0.02741793,2.4914412,-0.8450107,-0.26153049,0.016877102,2.6186574,-0.53222865,-0.16120391,0.043120228,2.7062583,2.3902092,4.1920385,4.1920385,4.6338787,4.6338787,-4.1324873,0,1.6480774,6.318665,0,14,14,1,0,15,12.071428,11.928994,13.307904,10.611675,10.407936,9.4146109,2,0,1,0,4.4159999,-4.3106098,6.5143347,0,1,0,1,0,10,0,0,0,0.56300926,-0.56300926,0.4834165,0.52655244,155.8764,15.808495,0,22.058474,0,14.708499,0,90.433891,0,0,0,0,16.070677,0,0.87878919,0.17910033,0.063287571,0.12121078,0.82089967,0.057923213,223.15182,45.479126,16.070677,30.779177,208.45187,14.708499,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,253.931,0,0,0,253.931,0,7,0,0,0,0,0.26666668,3.8563001,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,150.94725,65.426811,6.3765998,34.862103,0,0,0,0,168.59042,28.671722,65.426811,26.299999,0.54200274,4.8073549,3.4586258,7.4305644,253.931,266.59344,13.566921,0,0,0,223.15182,17.212255,13.566921,212.33299,524,13,56 OCC(CCC)CCC,1-Pentanol 2-propyl-,NIST2DMolFile,3.1340001,58175-57-8,26.884274,1,0,0,1,1,0,0,0,27,1,2,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,3.1753411,-2.7231762,-0.16319188,0.23447317,2.6716459,-2.6417849,-0.075766154,0.27053449,2.7822173,-2.4776206,-0.073000208,0.30221432,2.9168143,19.677727,5,0.625,0,26,0,8,6,5,0.625,26,0,7.112884,6.5600977,6.112884,6.112884,4.346065,3.9551861,3.6389585,3.6389585,0,0,0.68640929,6,0,-0.80209619,-0.20854361,-0.048781972,2.422869,-0.88052839,-0.11566035,-0.024794543,2.5250032,-0.53322339,-0.1078475,0.016097357,2.6330886,1.333663,2.4855738,1.3807679,2.6968305,2.6968305,-1.6971527,0,0,3.9850125,0,14,14,1,0,9,6.125,4.5,9,6.125,4.5,6.125,1,1,1,0,2.677,-2.17963,4.0942159,0,1,0,1,0,5,0,0,0,0.22042713,-0.22042713,0.82576358,1,124.25941,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,3,0,0,0,0,0,2.1951001,25.385227,0,0,20.926258,4.4107962,0,0,0,75.473625,66.652031,4.0391798,0,25.385227,4.4107962,0,0,75.473625,20.926258,66.652031,20.23,0.71696228,4,2.4018283,5.9862738,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,130.231,102,8,32 O=C(OCC)Cc1cc(OC)c(O)cc1,ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate,Chemidplus3DMolFile,2.77,60563-13-5,31.903103,1,0,0,1,3,0,6,0,29,1,4,15,10,41.524731,1.4318873,0,0,11,0,0,14,0,0,4,0,0,2.3274736,-2.3995979,-0.51189464,0.43873826,2.4137204,-2.4350629,-0.41285992,0.51915991,2.4551821,-2.1664579,-0.28453952,0.6129297,2.6570139,20.094898,4,0.26666668,6,29,1,15,2,5,0.33333334,22,0,11.259149,8.818223,7.1462646,7.8449349,7.1682339,4.6851501,3.1522474,3.9899299,0,0,0.8195923,9,0,-0.78226757,-0.42093757,-0.010975826,2.2727745,-0.88703841,-0.2968863,0.073571712,2.3814576,-0.51366448,-0.18877268,0.10709219,2.5336363,4.1737852,7.4589238,5.5366368,1.5748699,1.5742781,-2.0182502,0,4.3829288,5.6278067,-0.012611127,8.893734,14,1.070025,0.0075661186,13.066667,6.5540166,4.1652894,10.32718,5.0851974,3.1831889,3.50105,4,1,1,0,1.959,-1.84372,5.6495347,0,1,6,1,1,4,0,0,0,1.0901922,-1.0901922,0.25346795,0.29868245,61.02544,0,24.267014,66.175423,0,14.708499,0,18.017035,0,0,13.566921,0,13.566921,5.0075121,0.84615082,0.23185542,0.085859679,0.15384921,0.76814455,0.067989528,183.05183,50.15839,18.574432,33.282932,166.17638,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,216.33476,0,0,0,216.33476,0,5,0,1,0,0,0.26666668,1.5063699,36.385113,7.7454643,34.862103,20.926258,3.185575,54.252274,0,52.929554,0,43.81287,5.4995799,34.862103,36.385113,0,13.672431,0,71.797958,28.671722,68.709885,55.759998,0.56650949,4.9068904,2.9593556,7.4912891,216.33476,239.28604,16.070677,0,0,0,169.48491,17.212255,29.637598,210.22899,400,19,68 Clc1c(N)c(Cl)ccc1C,Benzenamine 2 6-dichloro-3-methyl-,NIST2DMolFile,3.6900001,64063-37-2,22.447552,1,1,0,0,0,0,6,0,17,1,1,10,9,28.183899,1.6578765,0,0,7,2,0,7,0,1,0,0,0,2.5725961,-2.2825744,-0.41046327,0.46084085,2.251992,-2.3210626,-0.19910896,0.74269313,2.4431291,-1.9813418,-0.20029277,0.73915327,2.5769897,7.832449,0,0,6,17,0,10,1,0,0,11,0,7.7236147,6.9998379,4.1547008,4.7236147,4.6258979,3.5832522,2.1606836,2.8938468,0,0,0.95281124,5,0,-0.80111903,-0.33392152,0.019746784,2.0417454,-1.3341748,-0.11925897,0.28343487,2.2539015,-0.47889048,-0.10619313,0.29012123,2.3687916,1.6123128,3.1891668,0.55968785,2.732367,2.732367,-2.7684605,0,3.7078805,4.3102493,0,14,14,1,0,8.1000004,2.9387755,1.550173,8.0006151,2.8983855,1.527004,2.3188865,1,2,1,0,2.71,-2.7348101,4.4188218,1,1,6,1,1,0,0,0,0,0.27390367,-0.27390367,0.33132839,0.36015105,45.216946,15.739044,0,0,0,0,0,18.017035,76.90638,0,0,0,0,0,1,0.60895419,0,0,0.39104581,0,155.87941,94.923416,0,0,60.95599,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.87941,0,0,0,155.87941,0,3,0,1,0,0,0,2.8840201,32.897186,0,0,0,3.185575,0,7.0012131,35.286369,0,114.38005,4.5611401,0,0,0,10.186788,2.7567475,68.183556,0,111.62331,26.02,0.72192812,4.321928,2.0399644,6.3537068,155.87941,177.35936,0,0,0,17.742489,138.13692,0,17.742489,176.04599,109,14,48 Clc1cc(OC)cc(O)c1,3-Chloro-5-methoxyphenol,NIST2DMolFile,3.76,65262-96-6,20.771551,1,1,0,0,2,0,6,0,17,1,3,10,8,28.183899,1.6578765,0,0,7,1,0,7,0,0,2,0,0,2.3948963,-2.2437277,-0.62966067,0.58018452,2.2022307,-2.2421937,-0.46908659,0.81740016,2.4138317,-1.9628028,-0.34178278,0.88896656,2.5005577,9.9884491,1,0.1,6,17,0,10,1,1,0.1,11,0,7.5604777,6.221406,4.2320509,4.8533711,4.7195454,3.1349769,1.7320508,2.4494898,0,0,0.91094786,5,0,-0.78816986,-0.43645933,-0.0010388314,1.9861543,-0.88674676,-0.30046323,0.16799875,2.2047665,-0.48337156,-0.16378178,0.30738384,2.2820334,2.0728843,4.0847316,2.2800617,1.984064,1.990061,-1.9865212,0,3.6544881,3.9267175,-0.074382834,8.0949583,14,1.303211,0.046080288,8.1000004,3.4082839,2.2857144,7.2831273,3.0247087,2.0068238,2.2029338,2,1,1,0,2.257,-1.8076,4.0193272,0,1,6,1,1,1,0,0,0,0.59955949,-0.59955949,0.30213547,0.54638487,31.616989,28.78676,8.458519,35.658428,0,0,0,0,29.581947,0,13.566921,0,0,2.503756,0.98332757,0.30399957,0.016672444,0.016672444,0.69600046,0,147.66957,45.652622,2.503756,2.503756,104.5207,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,150.17332,0,0,0,150.17332,0,3,0,1,0,0,1,2.0541999,36.385113,0,0,0,0,35.383869,3.5006065,52.929554,0,49.635502,3.9668801,0,36.385113,0,13.987463,0,52.929554,0,74.532509,29.459999,0.72192812,4.321928,2.1999946,6.3309751,150.17332,166.34102,2.503756,0,0,0,134.10265,0,16.070677,158.584,116,11,46 OC(C#C)C,3-Butyn-2-ol,DSSTox2DMolFile,2.598,65337-13-5,11.842758,1,1,0,0,1,0,0,0,11,1,2,5,4,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.6395078,-2.3513536,-0.44434336,0.50616217,2.352241,-2.3984375,-0.49530771,0.41229954,2.3401196,-2.1286807,-0.32349935,0.64726949,2.569787,6.5592418,0,0,0,10,0,4,2,1,0.25,9,1,4.2844572,3.1019142,2.6547005,3.284457,2.2700555,1.4128994,1.1547005,1.6927054,1,1,0.71809322,3,0,-0.77651078,-0.31363702,0.075605631,1.6923742,-0.87899345,-0.33192426,-0.016993036,1.6910636,-0.51279861,-0.17833704,0.16667898,1.9172132,1.2717719,3.4302511,2.038564,0.37740228,0.37740228,-0.23070034,0,1.0986122,1.9753203,0,14,14,1,0,5,2.25,4,3.6119759,1.458176,2.165904,1.0533793,1,1,1,0,0.36399999,-0.63385999,2.0954719,0,1,0,1,0,1,0,0,0,0.26606283,-0.26606283,0.81129485,0.78476387,0,29.408449,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.77211326,0.60820854,0.14037044,0.22788671,0.39179143,0.087516256,74.625397,58.783867,13.566921,22.02544,37.86697,8.458519,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.00040799999,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,0,33.326015,2.0513799,0,25.385227,0,23.499224,0,0,31.488184,33.326015,20.23,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,70.090996,18,2,16 O(CC)c1c(OC)ccc(O)c1,3-ethoxy-4-methoxyphenol,Chemidplus3DMolFile,2.7,65383-57-5,26.247517,1,1,0,0,3,0,6,0,24,1,4,12,9,33.735336,1.4056391,0,0,9,0,0,12,0,0,3,0,0,2.4289982,-2.3942051,-0.56483018,0.44697523,2.3587251,-2.3987658,-0.51831621,0.56011492,2.4731197,-2.1513467,-0.33247748,0.67894953,2.6049879,16.950483,3,0.25,6,24,0,12,2,3,0.25,18,0,8.9746914,7.202868,5.9391575,6.5604777,5.7743869,3.7739191,2.4451406,3.1734333,0,0,0.79987466,6,0,-0.78670353,-0.413735,-0.052935585,2.1657114,-0.89047736,-0.3284159,0.090390734,2.3443,-0.51376027,-0.20012632,0.1064033,2.4325194,2.8018126,5.6616664,3.8673189,1.4267309,1.4268569,-1.6204423,0,3.6020017,4.6039128,-0.0024744687,9.605442,14,1.0174735,0.0014770192,10.083333,4.8888888,2.7777777,8.1382713,3.8612704,2.1566947,2.6186721,3,1,1,0,1.63774,-1.4509,4.6322441,0,1,6,1,1,3,0,0,0,0.84394652,-0.84394652,0.21474695,0.38906133,61.02544,15.808495,47.434032,35.658428,0,0,0,0,0,0,13.566921,0,0,5.0075121,0.97194684,0.10405797,0.028053159,0.028053159,0.89594203,0,173.49332,18.574432,5.0075121,5.0075121,159.92639,0,0.5,1,0,0,0,0,1,0,0,0,1,0,178.50082,0,0,0,178.50082,0,3,0,1,0,0,0.25,1.7995,47.385002,0,0,20.926258,0,35.383869,0,52.929554,0,49.056297,4.5827799,0,47.385002,0,15.730285,0,52.929554,20.926258,68.709885,38.689999,0.65002245,4.5849624,2.4800634,6.8665767,178.50082,195.15057,5.0075121,0,0,0,159.92639,0,18.574432,168.192,199,15,54 O=CCC/C=C/CCCCC,4-Decenal (4E)-,NIST2DMolFile,4.2080002,65405-70-1,30.404274,0,0,1,2,1,0,0,0,29,0,1,11,9,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,2.704962,-2.633904,-0.43022591,0.41626754,2.5661695,-2.4607186,-0.32485572,0.5172646,2.7388754,-2.3801711,-0.27512199,0.53224242,2.8230982,20.635727,7,0.69999999,0,28,2,10,5,7,0.69999999,26,0,8.3639612,7.3829398,6.9746914,7.3639612,5.4142137,4.5008874,4.2651849,4.7071066,0,0,0.67935735,10,0,-0.79905611,-0.30866343,0.00098220236,2.3112404,-0.80798352,-0.21134631,0.0907178,2.4572604,-0.53119671,-0.15574551,0.098090872,2.5446179,1.6144097,2.9935646,2.9935646,3.5467763,3.5467763,-3.272511,0,1.382975,4.7398157,0,14,14,1,0,11,10,10,9.3034601,8.3017921,8.1646557,7.0213995,1,0,1,0,2.7920001,-2.90134,4.9709296,0,1,1,1,0,7,0,0,0,0.34922642,-0.34922642,0.59484303,0.8254981,108.45092,15.808495,0,0,22.058474,0,0,31.616989,0,0,0,0,13.566921,0,0.81396836,0.23594509,0.070844874,0.18603164,0.76405489,0.11518677,155.8764,45.18391,13.566921,35.625397,146.31789,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,1,0,0,0,0,3.102,0,0,44.007435,0,0,0,0,35.286369,113.21043,33.326015,4.8579998,23.862217,0,0,0,0,148.4968,0,53.471233,17.07,0.64681429,4.321928,3.1036434,6.5080428,191.5018,200.34964,13.566921,0,0,0,155.8764,22.058474,13.566921,154.25299,220,8,38 OC(C(C)(C)C)(CC)CC,3-ethyl-2 2-dimethyl- 3-pentanol,Name2DMolFile,2.8310001,66793-96-2,29.977859,1,1,0,0,1,0,0,0,30,1,2,10,9,32.238831,1.0746278,0,0,9,0,0,20,0,0,1,0,0,4.3283429,-2.7936532,0.02306569,0.029033443,2.7608302,-2.7582135,0.123,0.123,2.8182373,-2.5504179,0.1057,0.1057,3.0025463,21.86414,2,0.22222222,0,29,0,9,4,3,0.33333334,29,0,8.4142132,7.8614273,7.4142137,7.4142137,4.3713202,4.0949273,3.8713202,3.8713202,0,0,0.68252403,4,0,-0.80227041,-0.13693431,-0.13096656,2.6196971,-0.88143688,-0.065508761,-0.037,2.6977427,-0.53315884,-0.054299999,-0.054299999,2.8302653,1.3709712,2.7176969,1.6679196,1.8833601,1.8833601,-1.5398233,0,0,4.4393983,0,14,14,1,0,10,2.9387755,1.9911112,10,2.9387755,1.9911112,2.9387755,1,1,1,0,3.405,-1.37848,4.4353275,0,1,0,1,0,3,0,0,0,0.22567755,-0.22567755,0.56044894,1,178.65924,0,0,0,0,0,0,0,0,0,0,13.566921,0,0,0.92942208,0.070577912,0.070577912,0.070577912,0.92942208,0,178.65924,13.566921,13.566921,13.566921,178.65924,0,0.5,1,0,0,0,0,1,0,0,0,1,0,192.22615,0,0,0,192.22615,0,2,0,0,0,0,0,2.5836,25.385227,0,0,0,0,0,0,0,37.736813,166.63008,4.4986801,0,25.385227,0,0,0,37.736813,0,166.63008,20.23,0.68007702,4.1699252,1.9343611,6.3693295,192.22615,181.82216,0,0,0,0,178.65924,0,13.566921,144.258,110,15,46 O=Cc1c(C)[nH]cn1,1H-Imidazole-4-carboxaldehyde 5-methyl- (9CI),IndexNet2DMolFile,2.0699999,68282-53-1,15.802758,1,1,0,0,3,0,5,0,14,2,5,8,3,24.183554,1.7273967,0,0,5,0,0,6,0,2,1,0,0,2.377588,-2.1953773,-0.35293931,0.45164812,2.2532704,-2.1360021,-0.26770437,0.49143964,2.3048348,-1.944501,-0.1937006,0.64176059,2.5239117,9.497242,1,0.125,5,14,1,8,1,1,0.125,8,0,5.9831276,4.5101624,3.1547005,3.5689142,3.8425353,2.2948582,1.0386752,1.3189319,0,0,0.83573037,4,0,-0.8443839,-0.30754671,0.034703489,1.9246309,-0.80877072,-0.24873425,0.092599176,1.9498559,-0.4811281,-0.1577739,0.19059642,2.1926727,3.9542222,5.7246652,2.5386448,0.05373555,0.052325189,-0.78713995,0,3.2974238,3.0491424,0.0010086775,13.122025,9.9958096,1.1017205,0.011255515,6.125,2.52,1.25,3.8815167,1.4746437,0.6809901,0.71548182,3,1,1,0,-0.37799999,-0.46151999,3.0506518,0,1,5,1,1,1,0,0,0,0.72759843,-0.72759843,0.34964141,0.38677591,0,36.108002,6.6995511,24.790518,0,22.058474,0,0,0,0,0,11.365152,13.566921,0,0.58991957,0.21757896,0.21757896,0.4100804,0.78242105,0.19250144,67.598068,24.932074,24.932074,46.990547,89.656548,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,114.58862,0,0,0,114.58862,0,2,1,1,0,0,0.625,0.53061998,0,16.78553,36.930752,0,29.375711,0,0,16.78553,0,33.326015,2.8712201,23.862217,16.78553,16.78553,5.513495,0,16.78553,0,53.471233,45.75,0.8112781,4,1.892153,5.6637831,114.58862,124.52341,13.566921,0,0,0,42.807552,46.848991,24.932074,110.116,61,7,36 S(Cc1ccccc1)c1c([N+](=O)[O-])cccn1,3-Nitro-2-benzylsulfanylpyridine,Name2DMolFile,4.7199998,69212-31-3,34.491928,0,0,1,2,1,0,12,0,27,0,1,17,14,48.143131,1.7830789,0,0,12,0,0,10,0,2,2,0,1,1.7616121,-2.3081424,-0.59119797,0.6646629,2.3153939,-2.1084146,-0.48071572,0.77142972,2.538986,-1.9882038,-0.44638002,0.82828313,2.6449974,15.78807,4,0.22222222,12,28,1,18,3,4,0.22222222,15,0,12.087576,9.7615776,6.8259091,8.0960121,8.2708569,6.0185375,3.4695787,4.9663267,0,0,0.85591441,9,0,-0.75704563,-0.3993082,0.075676002,2.2436724,-0.80931395,-0.23830466,0.17497893,2.4151533,-0.491934,-0.19547142,0.22178937,2.5420299,5.2421551,3.888526,3.888526,3.4655211,3.4656475,-4.2386813,0,7.5954628,6.7891107,0.00030631278,14,10.513701,1.0027885,0.00018264084,13.432098,6.8052931,4,10.180927,5.0608687,2.9297097,3.0308433,4,0,1,0,3.392,-4.01753,6.8515081,1,1,12,1,2,4,0,0,0,0.8504675,-0.8504675,0.36576125,0.3036485,15.808495,57.920589,0,8.6756124,0,0,6.6995511,81.251015,19.760618,0,0,5.6825762,33.931049,0,0.7984013,0.61213404,0.17243594,0.20159872,0.38786593,0.029162781,183.41634,140.62526,39.613625,46.313175,89.104248,6.6995511,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,229.72951,0,0,0,229.72951,0,5,1,2,0,0,0.70588237,3.5485001,0,23.871145,0,50.935009,3.185575,1.1219065,0,140.71664,0,52.209854,6.7100401,7.0856161,16.78553,52.056915,3.185575,2.7567475,157.95021,0,32.21954,58.709999,0.54234898,5.1699252,3.0377553,7.8614016,229.72951,275.97385,5.6825762,0,0,0,190.11588,33.931049,5.6825762,246.28999,558,22,82 O=[N+]([O-])c1cc([N+](=O)[O-])cc(CO)c1,3 5-Dinitrobenzyl alcohol,IndexNet2DMolFile,3.53,71022-43-0,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.5951471,-2.2685108,-0.6186465,0.56725013,2.3499825,-2.1764042,-0.56717569,0.49102524,2.452553,-2.0309813,-0.40270501,0.72626597,2.5696781,9.0712423,3,0.21428572,6,20,2,14,2,3,0.21428572,12,0,10.715178,6.9137917,3.9391575,4.5604777,6.5409126,3.5793424,2.0856042,2.857738,0,0,1.0084387,6,0,-0.78781182,-0.44501308,0.13212457,2.207406,-0.81282771,-0.31448478,0.023990214,2.2976749,-0.4980149,-0.21561566,0.24738044,2.4199626,6.9621806,5.3052821,3.9949098,1.6085204,1.6085204,-2.3137052,0,5.4353361,4.6256995,0,14,14,1,0,12.071428,5.1855955,3.2727273,8.5202646,3.5512383,2.189698,2.1612494,7,1,1,0,1.365,-2.7363601,4.3839474,1,1,6,1,1,3,0,0,0,1.2483488,-1.2483488,0.23547855,0.20690979,2.2085397,39.673058,0,15.808495,22.058474,13.399102,0,0,0,0,0,13.566921,67.862099,0,0.33045703,0.46643695,0.46643695,0.66954297,0.53356302,0.20310603,57.69009,81.429016,81.429016,116.8866,93.147667,35.457577,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,174.57669,0,0,0,174.57669,0,4,1,1,0,0,1,1.2617,25.385227,14.171232,0,101.87002,3.185575,0,0,52.929554,0,26.439754,4.5878601,14.171232,25.385227,101.87002,3.185575,5.513495,73.855812,0,0,111.87,0.59167278,4.8073549,2.5371621,7.3359208,174.57669,190.47861,0,0,0,0,93.147667,67.862099,13.566921,198.134,296,19,66 O=C(OC(C)(C)C)/C=C/C,2-Butenoicacid 1 1-dimethylethyl ester (E)-,Name2DMolFile,2.3610001,79218-15-8,25.019102,1,1,0,0,1,0,0,0,24,0,1,10,7,30.736132,1.2806721,0,0,8,0,0,14,0,0,2,0,0,3.5048671,-2.5962205,-0.13008779,0.11347241,2.5847688,-2.5839543,-0.047999635,0.16030313,2.6150291,-2.3652284,-0.0022005802,0.22569354,2.8151569,18.178898,1,0.11111111,0,23,2,9,2,3,0.33333334,21,0,8.1986704,6.9711971,6.1547008,6.4915638,4.4545069,3.3117311,2.6993587,3.115355,0,0,0.73631227,6,0,-0.77482778,-0.21210599,-0.129636,2.2103679,-0.8445794,-0.17894521,-0.037,2.2576745,-0.52517146,-0.10004918,-0.0123776,2.4312906,2.4663706,3.6580544,3.6580544,1.9678982,1.9678982,-1.7636473,0,1.8565894,4.0747337,0,14,14,1,0,10,4,7,8.3017921,3.2443359,5.5699558,2.6933804,2,0,1,0,2.039,-1.80697,4.1199722,0,1,1,1,0,2,0,0,0,0.58242553,-0.58242553,0.50724977,0.52010244,117.6338,15.808495,0,0,0,14.708499,0,15.808495,0,0,0,0,13.566921,2.503756,0.82903302,0.17707703,0.08926668,0.17096697,0.82292295,0.081700288,149.25079,31.879171,16.070677,30.779177,148.15079,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,180.02997,0,0,0,180.02997,0,3,0,0,0,0,0.69999999,1.9042,0,7.7454643,34.862103,0,0,0,0,35.286369,0,133.30406,4.0658998,34.862103,0,0,0,0,35.286369,7.7454643,133.30406,26.299999,0.68007702,4.1699252,2.4511178,6.3005452,180.02997,173.95609,13.566921,0,0,0,149.25079,17.212255,13.566921,142.198,131,8,42 BrCC(=O)c1c2c3c4c(cc2)cccc4ccc3cc1,2-bromo-1-pyren-1-ylethanone,Chemidplus3DMolFile,5.3870001,80480-15-5,42.866722,0,0,2,2,1,0,16,0,31,0,1,20,18,40.46769,1.3054093,0,1,18,0,0,11,0,0,1,0,0,1.6358583,-2.2844419,-0.67754108,0.6828568,2.3042085,-2.2577145,-0.56145626,0.78973025,2.4745541,-1.9277701,-0.47651109,0.89345789,2.658119,14.273277,2,0.086956523,19,34,1,23,2,2,0.086956523,14,0,13.68987,12.275469,9.9032593,11.68987,9.7920246,7.6724753,6.0796213,8.5075684,0,0,0.89547729,9,0,-0.74713188,-0.4411988,0.095595397,2.5584972,-0.86228478,-0.29340321,0.21352307,2.7636633,-0.41844544,-0.22743207,0.28975141,2.9206092,1.9588609,4.2161427,4.2161427,5.6561022,5.6561022,-6.2885637,0,9.6836834,8.2212992,0,14,14,1,0,13.648394,5.3252597,2.1176472,10.529734,4.0479326,1.5922832,2.1311827,1,0,1,1,5.3969998,-7.8684602,8.4275274,1,1,19,1,4,2,1,0,0,0.36237699,-0.36237699,0.50908375,0.80138886,157.73622,0,15.852162,8.458519,0,0,0,63.233978,43.624847,0,0,0,13.566921,0,0.94329125,0.23905738,0.056708727,0.056708727,0.76094264,0,225.67175,57.191769,13.566921,13.566921,182.04691,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,239.23868,0,0,0,239.23868,0,5,1,4,0,0,0,5.1616001,0,5.6876111,0,18.737934,27.047791,0,0,174.22644,0,45.954094,8.8270502,23.862217,0,0,3.185575,15.437786,158.78867,24.425547,45.954094,17.07,0.51481563,5.523562,2.8406658,8.3824348,239.23868,348.53033,13.566921,0,0,0,217.21324,8.458519,13.566921,323.189,700,39,114 OC(C#C)C(CCC)C,4-Methylhept-1-yn-3-ol,Name2DMolFile,3.743,87777-46-6,24.217102,1,0,0,1,1,0,0,0,23,1,2,9,8,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,3.3412862,-2.6689079,-0.34905237,0.40891519,2.6374183,-2.615644,-0.30658233,0.39914453,2.7276273,-2.430517,-0.240591,0.55518496,2.87451,15.304898,3,0.375,0,22,0,8,5,4,0.5,21,1,7.276021,6.0934782,5.6462646,6.276021,4.2187438,3.3615878,3.103389,3.6413937,2,2,0.68640929,6,0,-0.79163027,-0.28129014,-0.0019239881,2.2949543,-0.88584518,-0.23528437,-0.017085023,2.3724334,-0.53205448,-0.15847857,0.11410672,2.5113635,1.2770909,3.7252805,2.3263447,1.9009486,1.9009486,-1.3700652,0,1.0986122,3.7928631,0,14,14,1,0,9,4.8395061,3.5555556,7.6442938,4.0164695,2.8852694,3.4114525,1,1,1,0,2.22,-2.0678401,3.9339225,0,1,0,1,0,4,0,0,0,0.26606905,-0.26606905,0.81040716,0.78475761,92.642426,0,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.8622418,0.36766386,0.084854342,0.13775818,0.63233614,0.052903835,137.85938,58.783867,13.566921,22.02544,101.10094,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,3,0,0,0,0,0,1.416708,25.385227,0,6.4686494,17.030573,35.898979,0,0,0,37.736813,66.652031,3.89118,0,25.385227,4.4107962,23.499224,0,37.736813,31.488184,66.652031,20.23,0.71696228,4,2.3553886,5.9909067,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,126.199,98,9,34 S=C=N/C=C/CN=C=S,1 3-PROPANE DIISOTHIOCYANATE 95%,Other,5.7399998,109704-32-7,19.467173,0,0,1,2,4,0,0,0,13,0,4,9,3,24.496077,1.8843136,0,0,5,0,0,4,0,2,0,0,2,2.6512959,-2.1926692,-0.61503386,0.70410657,2.1937222,-2.1887271,-0.54100889,0.85018039,2.2167249,-1.9318774,-0.32570058,0.9313255,2.4543345,9.2928276,3,0.375,0,12,5,8,2,3,0.375,7,0,6.9497476,6.2057242,2.8618073,3.5355339,4.4142137,2.9879668,0.74158162,1,0,0,0.91495746,8,0,-0.75543541,-0.37266353,0.11191772,1.6914763,-0.77738118,-0.26887375,0.23340653,1.789584,-0.45786068,-0.12851267,0.33906496,2.0056059,6.2653761,1.8394816,1.8394816,1.8341907,1.8345945,-2.5984678,0,3.6533716,4.0494566,0.0009535671,14,10.020234,1.0076251,0.00056875427,9,8,8,7.9395418,6.9339566,6.8164635,6.1169376,2,0,1,0,3,-2.1712501,4.3757548,0,1,3,1,0,3,0,0,0,0.61121786,-0.61121786,0.26521835,0.38641465,15.808495,0,20.299505,83.068527,0,0,0,0,44.551136,0,0,11.365152,0,0,0.93509072,0.31935227,0.064909302,0.064909302,0.68064773,0,163.72766,55.916286,11.365152,11.365152,119.17653,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.09282,0,0,0,175.09282,0,4,1,0,0,0,0,1.7057,0,27.891474,0,18.439579,0,33.57106,0,34.85754,0,90.384056,4.4060998,0,33.57106,0,0,0,34.85754,46.331051,90.384056,88.900002,0.71696228,4,2.7942088,5.9168892,175.09282,166.34763,74.134178,0,0,0,56.407505,44.551136,74.134178,156.233,120,6,30 OC(CC)Cc1ccccc1,(�)-a-Ethylphenethyl alcohol,Name2DMolFile,2.8399999,120055-09-6,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.1560433,-2.5894566,-0.52429384,0.60829055,2.5623989,-2.5903413,-0.53807992,0.67843127,2.5989563,-2.3498011,-0.40748915,0.72094911,2.8015635,15.304898,3,0.27272728,6,25,0,11,4,3,0.27272728,19,0,8.1044483,6.8255286,6.378315,7.1044478,5.3256984,4.0460391,3.7878404,4.7483482,1,1,0.70759177,7,0,-0.80074519,-0.34722647,0.079278775,2.300329,-0.88522905,-0.26386139,0.13824153,2.3872111,-0.52821869,-0.21605732,0.16020134,2.5532677,1.3364372,3.439425,2.3346832,2.2192516,2.2192516,-2.0199513,0,3.0649536,4.6259952,0,14,14,1,0,9.090909,4.7928996,3.2653062,7.1800485,3.686276,2.4521625,2.4061491,1,1,1,0,2.5480001,-1.74635,4.7460518,0,1,6,1,1,3,0,0,0,0.25146168,-0.25146168,0.62171155,0.885975,45.216946,15.808495,0,8.458519,0,0,0,81.251015,0,0,0,13.566921,0,0,0.91742688,0.57709581,0.082573123,0.082573123,0.42290419,0,150.73497,94.817932,13.566921,13.566921,69.483955,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,164.3019,0,0,0,164.3019,0,4,0,1,0,0,0,1.99997,25.385227,0,6.4686494,0,3.185575,18.868406,0,88.215919,18.868406,33.326015,4.6443801,0,25.385227,0,9.6542244,0,125.95274,0,33.326015,20.23,0.68403846,4.4594316,2.5838199,6.5752826,164.3019,192.35526,0,0,0,0,150.73497,0,13.566921,150.22099,168,11,48 O=C(OCC)CC(O)CC#N,Butanoicacid 4-cyano-3-hydroxy- ethyl ester (R)-,IndexNet2DMolFile,1.36,141942-85-0,23.160723,1,0,0,1,3,0,0,0,22,1,4,11,5,35.647377,1.6203352,0,0,7,0,0,11,0,1,3,0,0,3.3385313,-2.492979,-0.45064041,0.4060463,2.5655606,-2.5639205,-0.39960271,0.46140644,2.5101483,-2.2872148,-0.23176037,0.61872673,2.7638671,15.559277,4,0.40000001,0,21,1,10,4,6,0.60000002,19,1,8.6902342,6.4095945,4.6986704,4.9831276,5.2019072,3.4094393,2.23071,2.4318516,1,1,0.84752136,8,0,-0.78744841,-0.38231501,0.075848192,2.1529934,-0.87498617,-0.32759944,-0.0083142733,2.1203055,-0.52151984,-0.17502721,0.15086974,2.3500943,5.368824,7.0373755,5.590538,0.17854242,0.17854242,-0.76507992,0,2.0534794,3.9889827,0,14,14,1,0,11,6.6942148,6.4000001,8.6878586,5.1486006,4.8062387,4.0663919,4,1,1,0,-0.509,-0.26459,4.0884795,0,1,0,1,0,5,0,0,0,0.98265648,-0.98265648,0.27934271,0.30661267,29.408449,20.299505,31.616989,30.516994,0,14.708499,0,0,0,0,17.742489,13.566921,13.566921,2.503756,0.74503559,0.27240813,0.17039905,0.25496444,0.72759187,0.084565371,129.58443,47.380089,29.637598,44.346096,126.55044,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,173.93053,0,0,0,173.93053,0,4,0,0,0,0,0.72727275,0.214184,25.385227,7.7454643,41.330753,68.587364,0,0,0,0,37.736813,33.326015,3.7486801,34.862103,56.444584,0,23.070396,0,37.736813,28.671722,33.326015,70.32,0.64681429,4.321928,2.7480688,6.5667219,173.93053,172.36261,31.30941,0,0,0,91.542435,37.511761,44.876331,157.16899,184,10,42 S=C=Nc1cc2c(cc1)CCC2,Indan-5-ylisothiocyanate,Name2DMolFile,5.4809999,149865-84-9,27.601137,1,1,0,0,2,0,6,0,21,0,2,12,9,30.490061,1.4519076,0,0,10,0,0,9,0,1,0,0,1,1.8647963,-2.4445465,-0.53156573,0.56833017,2.5680103,-2.3651547,-0.39934859,0.7894423,2.6680763,-2.2054341,-0.28258198,0.84581017,2.8439245,12.298863,1,0.07692308,6,22,2,13,0,1,0.07692308,14,0,8.3889055,7.5253296,5.8533711,6.6817985,5.8981781,4.5047269,3.4451406,4.2828231,0,0,0.7908268,7,0,-0.78086936,-0.37983355,0.028387675,2.3140931,-0.71299088,-0.26323953,0.20887017,2.4583852,-0.52538484,-0.16060226,0.28327993,2.6024363,3.1437769,1.8972038,1.8972038,3.3311589,3.3311589,-3.4971595,0,4.6305399,5.1297741,0,14,14,1,0,8.5917158,3.8062284,1.8595041,6.8556819,2.968488,1.4242731,1.6959174,1,0,1,0,3.832,-3.9294901,5.3338814,0,1,11,1,2,1,0,0,0,0.34706548,-0.34706548,0.46435043,0.62142414,79.042473,6.6995511,0,31.384512,0,0,0,20.225574,22.275568,0,0,5.6825762,0,0,0.96562481,0.29147446,0.034375217,0.034375217,0.70852554,0,159.62767,48.18372,5.6825762,5.6825762,117.12653,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.31026,0,0,0,165.31026,0,4,1,2,0,0,1,2.9095399,0,13.945737,0,0,6.37115,54.522339,0,52.929554,18.868406,47.948776,5.3154001,0,16.78553,0,6.37115,2.7567475,109.53477,13.945737,45.192028,44.450001,0.68129086,4.7004399,2.5652335,6.837441,165.31026,210.13831,37.067089,0,0,0,105.9676,22.275568,37.067089,175.255,197,14,60 Clc1c(F)c(C=O)cc(C(F)(F)F)c1,3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde,Name2DMolFile,4.2399998,261763-02-4,21.290379,0,0,1,1,1,0,6,0,17,0,1,14,12,32.731979,1.9254106,0,0,8,1,4,3,0,0,1,0,0,2.7058337,-2.1776052,-0.50168878,0.40492269,2.3671172,-2.0994401,-0.1222612,0.81208533,2.4662724,-1.9750856,-0.16536452,0.72317964,2.5589933,9.4696207,1,0.071428575,6,17,1,14,2,2,0.14285715,10,0,10.930721,7.2860503,4.2320509,4.9307213,6.3583908,3.7519536,2.1933756,2.9965832,0,0,1.1256549,6,0,-0.67694205,-0.38822383,-0.051604092,2.1044357,-0.77394342,-0.096312203,0.35599959,2.2349958,-0.46455646,-0.088840567,0.2698406,2.3542652,3.0131133,2.6743433,2.6743433,3.6725738,3.6725738,-3.4907236,0,4.3328104,4.2829142,0,14,14,1,0,12.071428,4.2448978,2.75,9.8818483,3.4167829,2.1850274,2.4117236,1,0,1,0,3.5827601,-3.47681,4.3098702,0,1,6,1,1,1,0,0,0,1.0637203,-1.0637203,0.39353135,0.26611006,31.616989,8.9368258,0,9.0208454,22.058474,0,9.0455017,0,29.581947,0,35.725906,11.908636,13.566921,0,0.67001718,0.52946651,0.14857841,0.32998285,0.47053349,0.18140444,114.88251,90.783409,25.475557,56.579533,80.678635,31.103977,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,171.46205,0,0,0,171.46205,0,4,1,1,0,0,0,3.6219001,0,0,29.266239,0,30.233366,0,11.260122,35.286369,0,98.989098,4.1916499,23.862217,59.840454,16.880533,9.8717566,0,35.286369,0,59.293865,17.07,0.59167278,4.8073549,2.4924562,7.3404632,171.46205,198.57948,13.566921,0,0,0,135.83665,22.058474,13.566921,226.556,284,21,70 Clc1c(C=O)c(F)c(C)cc1,6-Chloro-2-fluoro-3-methylbenzaldehyde,Name2DMolFile,3.74,286474-59-7,21.619759,1,1,0,0,1,0,6,0,17,0,1,11,9,29.977093,1.7633585,0,0,8,1,1,6,0,0,1,0,0,2.6051807,-2.2515066,-0.47588837,0.42873472,2.2699499,-2.1485944,-0.21873654,0.66929382,2.3843164,-1.9836746,-0.23257016,0.68078351,2.5554147,9.1402416,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,6.6521568,4.7320509,5.4307213,5.1639023,3.44099,2.4493587,3.3020952,0,0,0.92367059,5,0,-0.73636657,-0.37612432,-0.014138554,2.0661962,-0.77367467,-0.14960155,0.21350035,2.1947482,-0.47894242,-0.13639235,0.22537607,2.3527503,2.2053053,2.5909247,2.5909247,3.000747,3.000747,-2.9115627,0,4.3634248,4.1665301,0,14,14,1,0,9.090909,3.5999999,1.7728531,7.4016442,2.8644145,1.3817985,1.9273978,1,0,1,0,2.8699999,-2.58073,4.3198786,0,1,6,1,1,1,0,0,0,0.57064587,-0.57064587,0.41572794,0.49599576,47.425484,6.7282863,9.0208454,0,22.058474,0,0,15.808495,29.581947,0,0,11.908636,13.566921,0,0.6954881,0.45398086,0.16320118,0.3045119,0.54601914,0.14131072,108.56506,70.865997,25.475557,47.534031,85.233093,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,156.09909,0,0,0,156.09909,0,3,1,1,0,0,0,2.6000199,0,0,29.266239,0,30.233366,0,3.5006065,35.286369,0,87.434769,4.15345,23.862217,14.960114,9.1210184,9.8717566,0,35.286369,0,92.619881,17.07,0.68403846,4.4594316,2.1698821,6.6358476,156.09909,180.3002,13.566921,0,0,0,120.47369,22.058474,13.566921,172.586,144,16,52