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 ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,Benzene 1 1'-(2 2 2-trichloroethylidene)bis(4-chloro-,DSSTox2DMolFile,7.4699998,50-29-3,41.541138,0,0,2,2,0,0,12,0,28,0,0,19,18,41.164005,1.470143,0,0,14,5,0,9,0,0,0,0,0,2.0474043,-2.4301989,-0.64546198,0.70077318,2.4955864,-2.3458681,-0.53807992,0.82030278,2.59723,-2.1497877,-0.49986199,0.85431087,2.7763186,11.938863,2,0.1,12,29,0,20,3,3,0.15000001,17,0,14.043606,13.36562,7.6961522,9.0436058,8.876029,7.3434935,4.50876,6.2213283,0,0,0.99853957,10,0,-0.74362826,-0.38494739,0.08124242,2.4048686,-0.71167558,-0.26386139,0.48263279,2.5899475,-0.46009654,-0.21605732,0.4253,2.7211123,1.4080161,2.5421538,2.5421538,7.0473566,7.0473566,-6.6935639,0,6.5778399,8.0789242,0,14,14,1,0,15.39,6.1854935,3.9861591,17.275013,6.9886742,4.5266442,6.3541808,0,0,1,1,6.5030799,-6.9387102,8.3975449,1,1,12,1,2,2,1,0,0,0.45200393,-0.45200393,0.45428085,0.18195574,63.233978,11.248033,0,0,0,0,0,67.651054,147.90973,0,0,0,0,0,1,0.7432034,0,0,0.25679663,0,290.04282,215.56079,0,0,74.48201,0,0.5,1,0,0,0,0,1,0,0,0,1,0,290.04282,0,0,0,290.04282,0,5,1,2,0,0,0,6.4955001,0,0,0,0,6.37115,0,11.412009,141.14548,0,195.74323,8.5037003,0,0,0,17.783159,0,141.14548,0,195.74323,0,0.5023343,5.321928,2.9692292,8.2199469,290.04282,345.92419,0,0,0,0,290.04282,0,0,354.491,678,28,98 O=[N+]([O-])c1c(O)ccc([N+](=O)[O-])c1,Phenol 2 4-dinitro-,DSSTox2DMolFile,4.592,51-28-5,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.5624354,-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 ClC(Cl)(Cl)C(P(=O)(OC)OC)O,Phosphonic acid (2 2 2-trichloro-1-hydroxyethyl)- dimethyl ester,DSSTox2DMolFile,9.0880003,52-68-6,25.752344,0,0,1,1,4,0,0,0,20,1,5,12,6,41.683674,2.0841837,0,0,4,3,0,8,0,0,4,1,0,4.5273967,-2.4769366,-0.23090874,0.037637472,2.6658676,-2.5389094,-0.29405445,0.62270898,2.7104309,-2.2331576,0.064532988,0.58530003,2.8914809,22.275656,3,0.27272728,0,19,0,11,5,4,0.36363637,19,0,9.9915638,9.49263,3.0773504,3.0773504,5.276021,5.4819751,0.28867513,0.28867513,1,1,1.2451601,5,0,-0.76373583,-0.35844168,-0.12236252,2.1689961,-1.2935424,-0.29246062,0.25023156,2.2567303,-0.48716274,-0.13735868,0.34580424,2.4182,5.4213953,7.3994427,5.3333387,1.6586632,1.6626285,-2.1591949,1.2561873,0,4.8217063,-0.016158922,8.7845125,14,1.0862026,0.00971206,12,3.8062284,2.7777777,19.167614,6.3392806,4.7786164,10.12574,4,1,1,0,0.46507999,-1.69733,4.9680991,1,1,0,1,0,3,0,0,0,1.2188896,-1.2188896,0.30210283,0.25647664,0,0,71.316856,0,0,0,23.64603,0,88.745842,0,13.566921,15.729136,0,9.3319435,0.78093088,0.57288706,0.11271678,0.21906911,0.42711291,0.10635234,173.62962,127.37384,25.061081,48.707111,94.962891,23.64603,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,222.33673,0,0,0,222.33673,0,3,1,0,0,0,1,1.0907,47.818993,0,17.482744,0,0,70.767738,0,0,0,132.24541,4.7234802,36.277027,25.385227,0,3.6394844,0,0,0,203.01314,55.759998,0.61674827,4.4594316,2.2351213,6.9030256,222.33673,200.27383,25.061081,0,0,0,170.04173,13.666999,38.628002,257.43698,185,18,56 O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-],1 2 3-Propanetriol trinitrate,DSSTox2DMolFile,3.8510001,55-63-0,19.131966,1,0,0,1,0,0,0,0,20,0,0,15,6,36.789822,1.8394911,0,0,3,0,0,5,0,3,9,0,0,3.8478408,-2.4810448,-0.11930875,0.043919496,2.5685465,-2.661756,0.0065179765,0.123,2.3922567,-2.3132515,0.1057,0.33669999,2.7367582,11.022035,8,0.5714286,0,19,3,14,4,8,0.5714286,16,0,11.844935,7.0074391,1.9915638,1.9915638,6.9135914,3.2727168,0.81649661,0.81649661,0,0,1.2855085,8,0,-0.70656252,-0.31121883,-0.1160805,2.1100345,-0.91551405,-0.22264151,-0.037,1.9813063,-0.54907036,-0.054299999,0.1767,2.2646253,9.3187437,6.8479986,6.8479986,0.7583639,0.7583639,-1.7118559,0,3.6444945,4.1295104,0,14,14,1,0,15,8.1868515,10.285714,12.017122,6.446003,7.9840508,5.1641603,12,0,1,1,0.031479999,-2.2710099,3.5340359,0,1,0,1,0,8,1,0,0,1.1738104,-1.1738104,0.20813173,0.13007383,0,0,52.57547,0,27.69216,0,0,0,0,101.79314,17.707079,0,0,0,0.86137831,0.59819549,0,0.1386217,0.40180454,0.1386217,172.07568,119.50022,0,27.69216,80.267624,27.69216,0.5,1,0,0,0,0,1,0,0,0,1,0,199.76785,0,0,0,199.76785,0,4,1,0,0,0,0.2,-1.0201,0,29.099846,40.124939,194.65755,0,0,0,0,0,0,3.7760201,62.756138,0,152.80502,6.4686494,0,0,41.852516,0,165.14999,0.54200274,4.8073549,2.9254699,7.5114875,199.76785,172.72931,0,0,0,0,80.267624,119.50022,0,227.08499,424,14,62 ClC(Cl)(Cl)Cl,Methane tetrachloro-,DSSTox2DMolFile,3.6429999,56-23-5,10.48,1,1,0,0,0,0,0,0,5,0,0,5,4,3.6096404,0.72192812,0,0,1,4,0,0,0,0,0,0,0,3.0237157,-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=P(OCC)(OCC)Oc1ccc([N+](=O)[O-])cc1,Phosphorothioic acid O O-diethyl O-(4-nitrophenyl) ester,DSSTox2DMolFile,8.2690001,56-38-2,38.575104,0,0,1,2,3,0,6,0,32,0,3,18,11,61.868111,1.9333785,0,0,10,0,0,14,0,1,5,1,1,2.4274604,-2.4573791,-0.4588519,0.32931417,2.4984648,-2.4135706,-0.31823775,0.44876575,2.6689808,-2.2089028,-0.15160914,0.63438481,2.7979348,28.648897,7,0.3888889,6,32,1,18,6,7,0.3888889,25,0,13.596012,11.778456,6.7236147,7.3973413,8.5041494,7.8921456,3.2355807,4.0472069,0,0,0.95445025,10,0,-0.72655761,-0.40291294,-0.064338334,2.3159502,-0.80908972,-0.2575846,0.079794906,2.4673674,-0.51723373,-0.15922302,0.18760051,2.5863137,7.0460482,6.9973755,6.9973755,2.7036908,2.7036908,-3.7092218,1.3030394,4.4374242,7.2440577,0,14,14,1,0,16.055555,7.5555553,5.2674899,15.84546,7.4506521,5.1912494,6.5588341,6,0,1,0,3.066,-4.2659502,7.2789721,1,1,6,1,1,7,0,0,0,1.5562057,-1.5562057,0.21395598,0.2941438,90.433891,35.645023,0,8.458519,44.116947,6.6995511,15.590208,0,0,0,4.6659718,9.3319435,33.931049,33.008488,0.49383643,0.2871328,0.27057984,0.50616354,0.7128672,0.23558369,139.2034,80.937454,76.271477,142.67819,200.94414,66.406708,0.5,1,0,0,0,0,1,0,0,0,1,0,281.88159,0,0,0,281.88159,0,5,1,1,0,0,0.8888889,3.2711,6.9216304,7.0856161,56.537235,92.787521,0,0,0,70.572739,0,87.579338,7.1261401,20.928877,6.9216304,50.935009,5.2434282,2.7567475,70.572739,41.852516,122.27314,105.6,0.50325835,5.1699252,3.155273,8.0266657,281.88159,290.37869,13.997915,0,0,0,185.35393,82.529739,13.997915,291.26401,661,24,84 Oc1ccc(/C(=C(\CC)/c2ccc(O)cc2)/CC)cc1,4 4'-Stilbenediol alpha alpha'-diethyl- (E)- (8CI),DSSTox2DMolFile,5.3699999,56-53-1,46.619862,0,0,1,2,2,0,12,0,40,2,4,20,18,49.379913,1.2344978,0,0,18,0,0,20,0,0,2,0,0,1.9691299,-2.4979758,-0.64223796,0.7036435,2.4462528,-2.3068998,-0.53807992,0.80591482,2.6411602,-2.2084968,-0.49986199,0.85431087,2.7575855,21.86414,4,0.19047619,12,41,1,21,2,4,0.19047619,28,0,14.53517,11.927443,11.033015,12.53517,9.6513968,6.9612684,6.5140548,8.4966965,0,0,0.73071635,11,0,-0.77634972,-0.38082269,0.082937621,2.5737283,-0.76178998,-0.26386139,0.16445385,2.7628119,-0.51547956,-0.21605732,0.19305076,2.8765302,1.6840806,7.0220771,3.3322701,5.220015,5.2035728,-4.9859614,0,7.6377068,8.2060108,-0.043574892,8.3456659,14,1.1969991,0.026431449,16.371881,7.8520408,4.25,12.167507,5.7367263,3.0663648,3.490083,2,2,1,0,5.0619998,-5.2263999,8.2474928,0,1,13,1,2,4,1,0,0,0.44042629,-0.44042629,0.29718575,0.43129668,216.90184,0,16.917038,0,0,0,0,8.8341589,0,0,27.133842,0,0,0,1,0.13332005,0,0,0.86667997,0,269.7869,35.967999,0,0,233.81888,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,269.7869,0,0,0,269.7869,0,6,0,2,0,0,0,4.8285999,50.770454,0,0,0,6.37115,0,0,147.51663,37.736813,77.138885,8.36096,0,50.770454,0,16.858006,6.37115,178.88228,0,66.652031,40.459999,0.48464775,5.3923173,3.1173522,8.360673,269.7869,339.66119,0,0,0,0,242.65305,0,27.133842,268.35599,814,30,98 c12c3c(ccc1cc1c(c2)cccc1)cccc3,Benz(a)anthracene,DSSTox2DMolFile,6.2189999,56-55-3,39.681515,0,0,1,1,0,0,18,0,30,0,0,18,18,29.128517,0.9709506,0,0,18,0,0,12,0,0,0,0,0,1.525618,-2.2562532,-0.65553254,0.69625366,2.2051065,-2.0209439,-0.51797044,0.82975143,2.4481933,-1.8812859,-0.47184426,0.89222109,2.5919845,13.118484,0,0,21,33,0,21,0,0,0,12,0,11.949383,9.9282036,9.9282036,11.949383,8.9158163,6.2200847,6.2200847,8.9158163,0,0,0.69851387,9,0,-0.75372416,-0.41756469,0.081119396,2.4790857,-0.54094225,-0.26382577,0.17752272,2.7055688,-0.39791119,-0.20214468,0.2206836,2.8397605,0,3.2305553,3.2305553,5.1256728,5.1256728,-6.8667641,0,9.7451725,7.4494658,0,14,14,1,0,11.795918,4.8355556,2.0767982,7.6316967,3.0394349,1.2776097,1.2886692,0,0,1,1,5.6440001,-7.0185199,7.5242672,1,1,21,1,4,0,1,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,202.95317,0,0,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,202.95317,0,0,0,202.95317,0,5,0,4,0,0,0,5.1462002,0,0,0,0,0,0,0,227.15601,0,0,7.8959999,0,0,0,0,15.437786,211.71822,0,0,0,0.55642158,5.3923173,2.8547246,8.0523396,202.95317,309.51138,0,0,0,0,202.95317,0,0,228.29399,553,31,102 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2C(Cl)C(Cl)C1,4 7-Methano-1H-indene 1 2 4 5 6 7 8 8-octachloro-2 3 3a 4 7 7a-hexahydro-,DSSTox2DMolFile,6.6199999,57-74-9,39.040756,0,0,2,2,0,0,0,0,24,0,0,18,17,37.310043,1.5545852,0,0,10,8,0,6,0,0,0,0,0,2.206598,-2.5633986,-0.62350231,0.50529188,2.9777331,-2.6040425,-0.28308612,1.0219734,2.9359114,-2.3306165,-0.21785666,1.0013742,3.2137368,9.9192419,0,0,0,26,1,20,2,0,0,25,0,13.671208,14.587655,5.5165076,5.6712084,8.1139317,8.3548346,3.6438468,3.8045304,6,6,1.2595422,6,0,-0.76005405,-0.41405427,-0.034164384,2.7546868,-0.90034342,-0.21915272,0.56176007,2.8316393,-0.52984768,-0.059376929,0.47328439,3.0306435,2.426868,2.1981862,2.1981862,6.0391932,6.0391932,-6.3394213,0,1.1062467,7.4199085,0,14,14,1,0,13.005,3.1789627,0.99895942,22.222874,5.5972538,1.797847,6.9103923,0,0,1,1,6.7733598,-7.2066102,7.6757455,1,1,12,1,3,0,1,0,0,0.80683589,-0.80683589,0.20685443,0.14093556,20.225574,18.078985,0,0,0,0,0,0,118.32779,118.32779,0,0,0,0,1,0.86069047,0,0,0.1393095,0,274.96014,236.65558,0,0,38.304558,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,274.96014,0,0,0,274.96014,0,4,1,3,0,0,0.22222222,5.6827998,0,0,9.4516554,0,8.8215923,7.0012131,0,0,18.868406,313.18915,8.1216002,0,0,8.8215923,16.452868,0,18.868406,0,313.18915,0,0.53921634,5.321928,2.3610604,8.1184435,274.96014,320.54028,0,0,0,0,274.96014,0,0,409.78198,459,45,114 Clc1ccc(-c2c(N)nc(N)nc2CC)cc1,Pyrimidine 2 4-diamino-5-(p-chlorophenyl)-6-ethyl-,DSSTox2DMolFile,4.632,58-14-0,36.368309,1,1,0,0,2,0,12,0,30,2,4,17,11,48.081451,1.602715,0,0,12,1,0,13,0,4,0,0,0,2.0247755,-2.4039237,-0.66643822,0.62714374,2.3885374,-2.4047558,-0.56053358,0.78904641,2.492974,-2.1541901,-0.42413312,0.85897279,2.6615889,15.951691,2,0.11111111,12,31,0,18,2,2,0.11111111,19,0,12.413849,10.199529,7.0165076,7.9996357,8.1133919,5.6707516,3.6320274,4.7483482,0,0,0.84827769,9,0,-0.78599322,-0.42242125,0.046621375,2.3749082,-1.3403713,-0.28090447,0.1962709,2.5110989,-0.51315361,-0.21289654,0.28392535,2.6790967,6.1182566,9.1908216,1.7529944,1.3229463,1.58685,-2.9960465,0,7.0916877,6.9483685,0.48625547,14,7.0332398,2.7727842,0.39296719,13.432098,5.7600002,3.0625,10.009226,4.2060986,2.2003291,2.4764583,4,4,1,0,2.24,-4.3183298,6.8381147,1,1,12,1,2,2,0,0,0,0.64010561,-0.64010561,0.37185004,0.34173262,112.868,11.219297,0,11.190562,15.681574,0,0,0,65.066925,0,0,11.365152,0,0,0.88105655,0.33612546,0.049980547,0.11894343,0.66387451,0.068962879,200.34479,76.432076,11.365152,27.046726,150.95944,15.681574,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,227.39151,0,0,0,227.39151,0,5,0,2,0,0,0.64705884,2.5237701,65.794373,33.57106,0,0,2.7567475,18.868406,3.5006065,76.943886,0,76.701675,7.0680799,0,33.57106,0,6.2573543,10.598163,155.23552,0,72.474655,77.82,0.54234898,5.1699252,2.8529727,7.8915906,227.39151,277.75455,11.365152,0,0,35.484978,153.66925,26.872137,46.850132,248.717,498,26,86 O=C1C(C)=CC(=O)c2c1cccc2,1 4-Naphthalenedione 2-methyl-,DSSTox2DMolFile,5.5450001,58-27-5,26.298344,1,1,0,0,2,0,6,0,21,0,2,13,9,28.184917,1.342139,0,0,11,0,0,8,0,0,2,0,0,2.1339419,-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(Cl)C(Cl)C(Cl)C(Cl)C1Cl,Cyclohexane 1 2 3 4 5 6-hexachloro- (1alpha 2alpha 3beta 4alpha 5alpha 6beta)-,DSSTox2DMolFile,5.211,58-89-9,27.640759,0,0,1,1,0,0,0,0,18,0,0,12,12,28.529325,1.5849625,0,0,6,6,0,6,0,0,0,0,0,2.760252,-2.6859431,-0.27849883,0.22424017,2.7802918,-2.8282182,0.031460579,0.67875636,2.6859603,-2.4481289,0.040936008,0.63853508,3.0254157,9.0792418,0,0,0,18,0,12,1,0,0,18,0,9.4641018,10.267462,3.4641016,3.4641016,5.4641018,5.9279222,2,2,0,0,1.2679294,5,0,-0.70564032,-0.28172526,-0.074098647,2.3467641,-0.9138031,-0.068441726,0.42139411,2.3960767,-0.48533362,-0.015444394,0.3786678,2.6258676,1.9542153,2.8552649,2.8552649,4.2054477,4.2054477,-4.0273271,0,0,5.1540685,0,14,14,1,0,10.083333,3.3950617,1.5625,19.305109,6.8756051,3.3043759,11.061192,0,0,1,0,3.9879999,-4.3310599,5.4818521,1,1,6,1,1,2,0,0,0,0.67395049,-0.67395049,0.16666667,0.16666667,0,0,27.118479,0,0,0,0,0,0,177.49168,0,0,0,0,1,0.86746269,0,0,0.13253731,0,204.61015,177.49168,0,0,27.118479,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,204.61015,0,0,0,204.61015,0,4,1,1,0,0,0,3.6443999,0,0,28.354965,0,0,0,0,0,0,234.89186,5.7845998,0,0,0,28.354965,0,0,0,234.89186,0,0.65002245,4.5849624,2.1339197,6.9102907,204.61015,224.60556,0,0,0,0,204.61015,0,0,290.832,174,21,60 Clc1c(Cl)c(Cl)cc(Cl)c1O,Phenol 2 3 4 6-tetrachloro-,DSSTox2DMolFile,6.006,58-90-2,21.415586,0,0,1,1,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,4,0,2,0,0,1,0,0,2.6751878,-2.1044397,-0.69041395,0.6649096,2.1612473,-1.8788743,-0.30080575,1.1334289,2.4447951,-1.7783825,-0.29752883,1.14847,2.4949279,3.8664141,0,0,6,13,0,11,1,0,0,7,0,8.5938578,8.0601377,3.0773504,3.5938582,5.036581,4.0687437,1.5773503,2.1498299,0,0,1.1857121,5,0,-0.74686432,-0.41535258,0.034631606,1.8922257,-0.76161307,-0.10928944,0.52974027,2.1962833,-0.42521876,-0.077657171,0.55335701,2.2385297,1.9529194,2.1213973,0.32932791,4.099154,4.119061,-3.964829,0,4.0374899,4.5575376,-0.070350014,8.1210556,14,1.2898725,0.043488503,9.090909,3.1640625,1.6,12.139036,4.3515167,2.2579994,4.8021107,1,1,1,0,3.9949999,-3.9600899,4.6652713,0,1,6,1,1,0,0,0,0,0.50905108,-0.50905108,0.2999377,0.36959535,15.808495,18.078985,0,8.458519,0,0,0,0,118.32779,0,13.566921,0,0,0,1,0.75696838,0,0,0.24303161,0,174.24071,131.89471,0,0,42.346001,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,174.24071,0,0,0,174.24071,0,3,0,1,0,0,0,4.0057998,25.385227,0,0,0,0,0,14.002426,17.643185,0,161.838,4.8146801,0,25.385227,0,19.245853,0,17.643185,0,156.59457,20.23,0.68403846,4.4594316,2.1073608,6.6431947,174.24071,193.87251,0,0,0,0,160.67378,0,13.566921,231.89299,140,17,54 O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,Glycine N N'-1 2-ethanediylbis(N-(carboxymethyl)-,DSSTox2DMolFile,3.1029999,60-00-4,36.884689,0,0,2,4,10,0,0,0,36,8,18,20,6,62.898018,1.7471672,0,0,10,0,0,16,0,2,8,0,0,4.357224,-2.6543374,-0.52069771,0.46269488,2.6155806,-2.8158579,-0.49673444,0.39513916,2.4518209,-2.3905411,-0.3086628,0.59324431,2.8675613,25.283312,11,0.57894737,0,35,4,19,7,11,0.57894737,31,0,15.706742,10.558915,6.2426405,6.5520415,9.2012854,5.5225039,1.9142135,2.1329932,0,0,0.98677206,9,0,-0.82642806,-0.48130116,0.10565758,2.5052478,-0.97372842,-0.48069409,0.036989246,2.3699734,-0.51511657,-0.24192245,0.21444991,2.725064,12.58696,18.019905,6.4212885,-6.3945985,-2.1291144,0.015938815,0,3.8183513,6.6516957,-2.0336993,2.2986684,14,1.1725354,18.419558,20,10.6875,12.489796,16.500256,8.7220001,10.112,7.1957612,10,4,1,0,-1.936,0.63032001,6.4181767,0,1,0,0,0,11,2,0,0,2.1403489,-2.1403489,0.14835614,0.12150574,0,40.59901,0,81.198021,0,0,58.833996,0,0,54.267685,0,0,54.267685,0,0.60886991,0.37533879,0.1876694,0.39113009,0.62466121,0.20346069,176.06473,108.53537,54.267685,113.10168,180.63103,58.833996,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,289.16641,0,0,0,289.16641,0,5,0,0,0,0,0.2,-2.0711999,0,37.230484,95.448868,212.17838,0,0,0,0,0,0,6.34232,95.448868,6.2486277,101.54091,0,0,0,141.61932,0,155.67999,0.45294255,5.2479277,3.1502945,8.3679457,289.16641,279.81741,0,0,0,0,121.79704,58.833996,108.53537,292.24399,910,21,86 S=P(SCC(=O)NC)(OC)OC,Phosphorodithioic acid O O-dimethyl ester S-ester with 2-mercapto-N-methylacetamide,DSSTox2DMolFile,5.1430001,60-51-5,29.737516,1,0,0,1,3,0,0,0,24,1,4,12,4,48.655022,2.0272925,0,0,5,0,0,12,0,1,3,1,2,3.7295313,-2.4162166,-0.23284744,0.057812825,2.4808326,-2.5935922,-0.013480519,0.19312043,2.7524369,-2.0959711,0.1057,0.41715834,2.873256,24.908484,5,0.45454547,0,23,1,11,5,6,0.54545456,22,0,9.6128845,9.7229824,4.2071066,4.2844572,5.5758276,7.3719802,0.35355338,0.40824831,0,0,1.0317376,7,0,-0.84272605,-0.4072434,-0.10218717,2.1071787,-1.1624086,-0.20698465,-0.019634185,2.2457819,-0.48716274,-0.079216428,0.1793319,2.4435942,6.6351147,8.985055,6.8059473,0.40939608,0.40939727,-1.7034955,1.2668235,1.0137748,5.4827862,3.7282555e-006,14,12.428493,1.0000503,2.2226586e-006,12,5.6122451,4.5918369,15.752076,7.5547061,6.3033175,9.9168587,4,1,1,0,0.73199999,-2.1410301,5.5815592,0,1,0,1,0,5,0,0,0,1.437364,-1.437364,0.18620475,0.33894369,0,21.384594,0,33.89946,89.101418,25.416878,0,0,0,0,0,15.01452,13.566921,33.008488,0.23891918,0.26617107,0.26617107,0.7610808,0.73382896,0.49490976,55.284054,61.589928,61.589928,176.10822,169.80235,114.5183,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,231.39227,0,0,0,231.39227,0,4,0,0,0,0,0.66666669,0.98290002,18.01075,5.2587838,80.399452,17.233564,0,103.66492,0,0,0,37.45668,5.4828701,37.705479,0,18.01075,0,0,0,22.492348,183.81558,79.650002,0.61674827,4.4594316,2.6600029,6.8465028,231.39227,210.48473,22.898865,0,0,5.6825762,123.00088,79.809959,28.58144,229.261,218,14,50 Nc1ccccc1,Benzenamine,DSSTox2DMolFile,5.4130001,62-53-3,16.327551,1,1,0,0,0,0,6,0,14,1,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-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,3.927,62-56-6,9.5271721,1,0,0,1,1,0,0,0,8,2,3,4,0,14,1.75,0,0,1,0,0,4,0,2,0,0,1,2.5914834,-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 Cl/C(/Cl)=C\OP(=O)(OC)OC,Phosphoric acid 2 2-dichloroethenyl dimethyl ester,DSSTox2DMolFile,9.415,62-73-7,22.905552,0,0,1,2,4,0,0,0,18,0,4,11,5,37.407166,2.0781758,0,0,4,2,0,7,0,0,4,1,0,3.7021461,-2.3488076,-0.16431707,0.042672176,2.4214671,-2.3304527,-0.19699222,0.31183332,2.5942664,-2.0879807,0.082654998,0.2669667,2.6924751,22.67845,4,0.40000001,0,17,1,10,4,4,0.40000001,16,0,8.905777,8.3197708,3.0773504,3.284457,5.0378227,4.6656575,0.28867513,0.40824831,0,0,1.1601049,6,0,-0.72269177,-0.35249063,-0.11732782,1.9312681,-1.2929764,-0.2732105,0.13743816,2.0813596,-0.48716274,-0.1324964,0.10556667,2.1908984,4.4906526,5.1735826,5.1735826,2.0156929,2.0156929,-2.3495262,1.3616288,1.2624047,4.4167538,0,14,14,1,0,11,4.7928996,4.4444447,15.287268,6.8868599,6.5748014,9.5710249,4,0,1,0,1.03936,-1.6688,4.5483541,0,1,1,1,0,4,0,0,0,0.98745608,-0.98745608,0.42830795,0.25376767,0,0,28.889427,71.316856,0,0,18.713068,0,59.163895,15.729136,0,4.6659718,9.3319435,0,0.84259212,0.42775044,0.067359105,0.15740791,0.57224959,0.090048805,175.09932,88.890945,13.997915,32.710983,118.91936,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,207.8103,0,0,0,207.8103,0,3,1,0,0,0,0.63636363,1.6102,22.433765,0,20.764891,0,0,74.583374,0,19.701038,0,94.992126,4.1812,43.198654,0,0,3.8156381,0,19.701038,0,165.75987,44.759998,0.64681429,4.321928,2.502368,6.5948482,207.8103,184.39711,29.727053,0,0,0,152.53923,25.544022,29.727053,220.976,168,12,46 O=C(Oc1c2c(ccc1)cccc2)NC,Carbamic acid methyl- 1-naphthyl ester,DSSTox2DMolFile,5.3039999,63-25-2,31.158724,1,1,0,0,1,0,10,0,26,1,2,15,11,39.138134,1.5053129,0,0,12,0,0,11,0,1,2,0,0,1.9302522,-2.3087509,-0.58781326,0.63421315,2.2540574,-2.5476477,-0.48599741,0.71140075,2.4116826,-2.0198448,-0.43959472,0.77724111,2.562571,15.559277,1,0.0625,11,27,1,16,1,3,0.1875,15,0,10.673362,8.3579483,7.0414519,8.2591486,7.3088617,4.6837397,3.3213673,4.7996597,0,0,0.77772009,8,0,-0.82071716,-0.42515463,0.080429994,2.2601318,-1.1624491,-0.27382216,0.18686461,2.4384365,-0.48497292,-0.20303079,0.18974847,2.5800436,2.5061562,6.3318439,3.8984282,2.6673067,2.6673067,-3.0775158,0,6.7067599,5.8564596,0,14,14,1,0,11.484375,5.3650794,2.7654321,7.7298808,3.4974167,1.7556995,1.8023076,3,1,1,0,2.7030001,-3.45014,5.9041262,0,1,11,1,2,1,0,0,0,0.70378846,-0.70378846,0.55117685,0.366447,115.07654,0,8.458519,33.89946,0,0,19.199511,0,0,0,0,19.249496,2.503756,0,0.79357165,0.10965044,0.10965044,0.20642836,0.89034957,0.096777931,157.43452,21.753254,21.753254,40.952763,176.63403,19.199511,0.5,1,0,0,0,0,1,0,0,0,1,0,198.38728,0,0,0,198.38728,0,4,0,2,0,0,0.80000001,2.5580001,29.010639,7.3166366,0,0,0,32.897186,0,128.64822,0,29.105644,5.9031701,23.862217,10.999887,18.01075,5.2434282,5.1459289,123.50229,7.3166366,32.897186,38.330002,0.59002918,5,2.7514255,7.5171309,198.38728,244.47998,13.566921,0,0,5.6825762,157.43452,21.703266,19.249496,201.22499,362,21,74 OC,Methanol,DSSTox2DMolFile,0.98900002,67-56-1,5.2291722,1,1,0,0,1,0,0,0,6,1,2,2,1,7.5097752,1.2516291,0,0,1,0,0,4,0,0,1,0,0,1,-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 O=C(C)C,2-Propanone,DSSTox2DMolFile,0.67199999,67-64-1,10.082758,1,1,0,0,1,0,0,0,10,0,1,4,2,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.5914834,-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 ClC(Cl)Cl,Methane trichloro-,DSSTox2DMolFile,3.2539999,67-66-3,8.9667931,1,1,0,0,0,0,0,0,5,0,0,4,3,6.854753,1.3709506,0,0,1,3,0,1,0,0,0,0,0,2.3237901,-1.9368912,-0.087033011,-0.0031063599,2.0721002,-1.8752456,0.40175757,0.68949997,2.2247593,-1.6440728,0.34583873,0.58530003,2.3820646,2.3532071,0,0,0,4,0,3,2,0,0,4,0,3.5773504,3.9790306,0.57735026,0.57735026,1.7320508,1.963961,0,0,0,0,1.4219949,2,0,-0.59503132,-0.24703301,-0.16154699,1.2079014,-0.68716395,0.23521386,0.52950001,1.5264932,-0.37391308,0.1944696,0.4253,1.5789586,0.87778258,0.72892159,0.72892159,2.2008309,2.2008309,-1.7293829,0,0,1.838093,0,14,14,1,0,4,1.3333334,0,11.37723,5.5037432,0,15.654337,0,0,1,0,1.73808,-1.32287,2.0173111,1,1,0,1,0,0,0,0,0,0.23641339,-0.23641339,1,0.33333334,0,0,0,0,9.1421604,0,0,0,88.745842,0,0,0,0,0,0.9066059,0.9066059,0,0.093394086,0.093394086,0.093394086,88.745842,88.745842,0,9.1421604,9.1421604,9.1421604,0.5,1,0,0,0,0,1,0,0,0,1,0,97.888,0,0,0,97.888,0,1,1,0,0,0,1,1.9864,0,0,5.3558908,0,0,0,0,0,0,117.44593,2.1347001,0,0,0,5.3558908,0,0,0,117.44593,0,0.95443398,2.5849626,1,3.5032582,97.888,83.24221,0,0,0,0,88.745842,9.1421604,0,119.378,9,0,12 ClC(Cl)(Cl)C(Cl)(Cl)Cl,Ethane hexachloro-,DSSTox2DMolFile,4.9429998,67-72-1,16.6,0,0,1,1,0,0,0,0,8,0,0,8,6,6.4902248,0.8112781,0,0,2,6,0,0,0,0,0,0,0,4.0203915,-2.186764,-0.078804463,-0.078804463,2.4314916,-2.2319777,0.68949997,0.68949997,2.4750524,-1.9229521,0.58530003,0.58530003,2.6950617,2.52,0,0,0,7,0,7,3,1,0.14285715,7,0,7,7.8033605,1,1,3.25,3.6516802,0.25,0.25,0,0,1.4937216,3,0,-0.59056479,-0.23880446,-0.23880446,1.6135679,-0.80008638,0.52950001,0.52950001,1.8763074,-0.3919934,0.4253,0.4253,1.97452,1.571239,0,0,4.5563836,4.5563836,-3.930429,0,0,3.506356,0,14,14,1,0,8,1.75,2.2222223,20.764238,5.1587162,7.2869682,13.389603,0,0,1,0,3.30616,-4.4060602,3.6309898,1,1,0,1,0,0,0,0,0,0.47282678,-0.47282678,0.5,0.16666667,0,0,0,0,0,0,0,0,177.49168,0,0,0,0,0,1,1,0,0,0,0,177.49168,177.49168,0,0,0,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,177.49168,0,0,0,177.49168,0,2,1,0,0,0,1,3.7268,0,0,0,0,0,0,0,0,0,234.89186,4.0580001,0,0,0,0,0,0,0,234.89186,0,0.75787848,3.8073549,1.5501993,5.7063603,177.49168,158.49004,0,0,0,0,177.49168,0,0,236.73999,58,9,38 OCCC,Propyl alcohol,DSSTox2DMolFile,0.94400001,71-23-8,11.416344,1,1,0,0,1,0,0,0,12,1,2,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,1,0,0,1.9747449,-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 ClC(Cl)(Cl)C,Ethane 1 1 1-trichloro-,DSSTox2DMolFile,4.0760002,71-55-6,12.060379,1,1,0,0,0,0,0,0,8,0,0,5,4,12.490225,1.5612781,0,0,2,3,0,3,0,0,0,0,0,3.0237157,-2.2615955,-0.083667807,0.027019098,2.349838,-2.1975844,0.123,0.68949997,2.4594545,-2.0261478,0.1057,0.58530003,2.6119704,4.5396209,0,0,0,7,0,4,2,0,0,7,0,4.5,4.9016805,1.5,1.5,2,2.2008402,0.5,0.5,0,0,1.2811379,2,0,-0.68865079,-0.24366781,-0.1329809,1.5594025,-0.70352173,-0.037,0.52950001,1.7862462,-0.48583317,-0.054299999,0.4253,1.8593676,0.9192329,0.98811132,0.98811132,2.3903081,2.3903081,-1.9494677,0,0,2.2924788,0,14,14,1,0,5,1,0,11.466395,2.8443074,0,6.5227904,0,0,1,0,2.13908,-2.32551,2.4710488,1,1,0,1,0,0,0,0,0,0.24810499,-0.24810499,0.79882807,0.33333334,29.408449,0,0,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.75110132,0,0,0.2488987,0,118.15429,88.745842,0,0,29.408449,0,0.5,1,0,0,0,0,1,0,0,0,1,0,118.15429,0,0,0,118.15429,0,1,1,0,0,0,1,2.3764999,0,0,0,0,0,0,0,0,0,150.77194,2.5964,0,0,0,0,0,0,0,150.77194,0,0.90438145,3,0.9709506,4.25,118.15429,101.76968,0,0,0,0,118.15429,0,0,133.405,16,0,20 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2C2C3OC3C1C2,2 7:3 6-Dimethanonaphth(2 3-b)oxirene 3 4 5 6 9 9-hexachloro-1a 2 2a 3 6 6a 7 7a-octahydro- (1aalpha 2beta 2abeta 3alpha 6alpha 6abeta 7beta 7aalpha)-,DSSTox2DMolFile,6.428,72-20-8,40.336346,0,0,2,2,1,0,0,0,27,0,1,19,17,45.852638,1.6982459,0,0,12,6,0,8,0,0,1,0,0,1.7603511,-2.6274567,-0.61781621,0.53556013,3.0821371,-2.6759923,-0.40392873,0.81009662,3.042676,-2.4045663,-0.35520229,0.83951014,3.3117847,13.181656,0,0,0,31,1,23,2,0,0,30,0,13.533015,13.882817,6.6712084,6.8259091,8.7757273,8.5169315,4.643847,4.8045306,8,8,1.1857017,6,0,-0.77842671,-0.41480777,0.014583291,2.9260089,-0.89957768,-0.25241861,0.53187305,2.9691708,-0.53734463,-0.11785604,0.45499879,3.1767514,3.1150291,2.7912691,2.7912691,4.1758089,4.1758089,-5.3047428,0,1.1062421,7.3598647,0,14,14,1,0,11.637051,2.6869836,0.75739646,17.019381,4.0113711,1.1487451,3.5932133,1,0,1,0,5.4533601,-6.2690301,7.5354013,1,1,17,1,5,0,1,0,0,0.93328363,-0.93328363,0.17878699,0.37906787,24.642653,9.0394926,16.917038,0,0,0,0,0,118.32779,59.163895,0,0,0,2.503756,0.98914218,0.78057086,0.010857825,0.010857825,0.21942917,0,228.09087,179.99544,2.503756,2.503756,50.599186,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,230.59462,0,0,0,230.59462,0,4,1,5,0,0,0.10526316,4.4814,0,0,23.937187,0,17.643185,7.0012131,0,0,18.868406,234.89186,7.7575002,10.999887,0,17.643185,19.938511,0,18.868406,0,234.89186,12.53,0.55033046,5.523562,2.3973403,8.2731638,230.59462,314.45428,2.503756,0,0,0,228.09087,0,2.503756,380.91299,520,46,134 ClC(Cl)(Cl)C(c1ccc(OC)cc1)c1ccc(OC)cc1,Benzene 1 1'-(2 2 2-trichloroethylidene)bis(4-methoxy- (9CI),DSSTox2DMolFile,7.335,72-43-5,46.305897,0,0,2,3,2,0,12,0,36,0,2,21,18,56.759052,1.5766404,0,0,16,3,0,15,0,0,2,0,0,1.9998186,-2.436044,-0.59259987,0.53636986,2.4973505,-2.3519924,-0.52364659,0.72830492,2.6013756,-2.1547277,-0.38719115,0.73415899,2.777565,21.490105,4,0.18181819,12,37,0,22,3,5,0.22727273,25,0,15.457819,13.91433,9.6961527,11.043606,9.9520378,7.4343448,4.50876,6.2213283,0,0,0.90189224,12,0,-0.78982627,-0.39532977,-0.01112397,2.4827125,-0.88714212,-0.2787163,0.21565847,2.6541698,-0.48393351,-0.20303036,0.24519545,2.7842381,2.7939584,5.4503689,5.4503689,5.4807668,5.4807668,-5.4802017,0,6.5048413,8.5288372,0,14,14,1,0,17.355371,7.5130072,4.4875345,16.867216,7.2908545,4.349895,5.8560195,2,0,1,1,5.2310801,-5.5708899,8.8639431,1,1,12,1,2,4,1,0,0,0.93814176,-0.93814176,0.21887603,0.34929165,63.233978,19.125578,0,71.316856,0,0,0,67.651054,88.745842,0,0,0,0,5.0075121,0.9841072,0.51226354,0.015892787,0.015892787,0.48773649,0,310.0733,161.4044,5.0075121,5.0075121,153.67642,0,0.5,1,0,0,0,0,1,0,0,0,1,0,315.08084,0,0,0,315.08084,0,6,1,2,0,0,1,5.2059002,21.999775,0,0,0,6.37115,70.767738,4.4107962,141.14548,0,127.93279,8.8121004,0,21.999775,0,21.268803,0,141.14548,0,188.21367,18.459999,0.46827638,5.4594316,3.1968229,8.4938974,315.08084,366.48834,5.0075121,0,0,0,310.0733,0,5.0075121,345.65298,932,32,106 N#CC,Acetonitrile,DSSTox2DMolFile,1.057,75-05-8,6.620379,1,1,0,0,1,0,0,0,6,0,1,3,1,8.7548876,1.4591479,0,0,2,0,0,3,0,1,0,0,0,2.1338935,-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 SCC,Ethanethiol,DSSTox2DMolFile,5.5630002,75-08-1,10.420758,1,1,0,0,0,0,0,0,9,0,0,3,2,11.01955,1.2243944,0,0,2,0,0,6,0,0,0,0,1,1.6329932,-2.3621459,-0.22906639,0.27729452,2.3092182,-2.286689,-0.16519807,0.36393881,2.4179947,-2.0866585,-0.087049849,0.40582147,2.6154883,8.839242,0,0,0,8,0,2,2,0,0,8,0,2.7071068,3.0487475,1.7071068,1.7071068,1.4142135,1.6557901,0.70710677,0.70710677,0,0,0.85624647,2,0,-0.76666307,-0.235411,-0.025381465,1.5778325,-0.75936174,-0.17047052,0.064327314,1.7190284,-0.49960107,-0.067109786,0.082730047,1.8735267,1.3597345,0.60960162,0.31201613,0.78733414,0.78769213,-0.7368291,0,0,1.7298254,-0.00095877785,10.017865,14,1.0076509,0.00057186373,3,2,0,5.4687495,5.6249995,0,10.253905,0,0,1,0,1.2539999,-0.90621001,1.873729,0,1,0,1,0,0,0,0,0,0.082148276,-0.082148276,0.83627766,1,29.408449,17.784555,0,0,0,0,0,0,31.384512,0,0,0,0,0,1,0.39940828,0,0,0.60059172,0,78.577515,31.384512,0,0,47.193005,0,0.5,1,0,0,0,0,1,0,0,0,1,0,78.577515,0,0,0,78.577515,0,1,1,0,0,0,1,0.93610001,0,0,0,17.233564,0,0,0,0,46.107109,33.326015,1.9528,0,0,0,0,0,0,17.233564,79.433128,38.799999,0.99107605,2,0.91829586,2.5,78.577515,65.504509,0,0,0,0,47.193005,31.384512,0,62.136002,4,0,6 O1CC1,Ethylene oxide,DSSTox2DMolFile,2.3429999,75-21-8,6.989172,1,1,0,0,1,0,0,0,7,0,1,3,2,9.6514845,1.3787835,0,0,2,0,0,4,0,0,1,0,0,2.25,-1.933192,-0.14427702,0.058260176,2.5547957,-2.1022682,0.029056564,0.123,2.4500775,-1.7834033,0.1057,0.10710057,2.7747483,6.2888279,0,0,0,7,0,3,0,0,0,7,0,2.1213202,1.8224618,1.4142135,1.4142135,1.5,1.0773503,0.5,0.5,0,0,0.83872741,1,0,-0.7216987,-0.32423845,-0.10173982,1.5359933,-0.81531471,-0.19447601,-0.037,1.4741932,-0.44737878,-0.093036972,-0.054299999,1.7236756,1.3553308,1.699528,1.699528,-0.29549327,-0.29549327,0.1430212,0,0,1.0888685,0,14,14,1,0,1.3333334,0.22222222,0,1.3333334,0.22222222,0,0.098765433,1,0,1,0,-0.14399999,0.11798,1.1625201,1,1,3,1,1,0,0,0,0,0.34842929,-0.34842929,0.5,1,0,0,0,44.116947,0,0,0,0,0,0,0,0,0,2.503756,0.9462952,0.053704809,0.053704809,0.053704809,0.9462952,0,44.116947,2.503756,2.503756,2.503756,44.116947,0,0,0,0,0,0,0,1,0,0,0,1,0,46.620705,0,0,0,46.620705,0,1,1,1,0,0,0,0.0166,0,0,10.999887,41.852516,0,0,0,0,0,0,1.0819,10.999887,0,0,0,0,0,41.852516,0,12.53,0.91829586,2.5849626,-0,2.5849626,46.620705,47.716335,2.503756,0,0,0,44.116947,0,2.503756,44.052998,3,0,12 BrC(Br)Br,Methane tribromo-,DSSTox2DMolFile,3.74,75-25-2,11.576793,1,1,0,0,0,0,0,0,5,0,0,4,3,6.854753,1.3709506,0,3,1,0,0,1,0,0,0,0,0,2.3237901,-1.9556532,-0.063397124,0.0012101812,2.0489335,-1.8349867,0.47654766,0.84560001,2.3064651,-1.5548369,0.49864945,0.89270002,2.5247128,4.9632068,0,0,0,4,0,3,2,0,0,4,0,3.5773504,6.4692335,0.57735026,0.57735026,1.7320508,3.4016802,0,0,0,0,2.0576184,2,0,-0.61949897,-0.22339712,-0.15803206,1.1916428,-0.67102844,0.30561393,0.68559998,1.6389076,-0.34376577,0.35195333,0.73269999,1.7736858,0.87633955,0.6114291,0.6114291,3.115273,3.115273,-2.4915626,0,0,2.4241946,0,14,14,1,0,4,1.3333334,0,20.068794,11.163013,0,56.007057,0,0,1,0,2.3560801,-2.30762,2.755039,1,1,0,1,0,0,0,0,0,0.16911379,-0.16911379,1,0.33333334,0,0,0,2.3395443,0,0,0,0,130.87454,0,0,0,0,0,1,0.98243773,0,0,0.017562289,0,133.2141,130.87454,0,0,2.3395443,0,0.5,1,0,0,0,0,1,0,0,0,1,0,133.2141,0,0,0,133.2141,0,1,1,0,0,0,1,2.4547,0,0,4.0193844,0,0,0,0,0,0,137.86227,3.0569,0,0,0,4.0193844,0,0,0,137.86227,0,0.95443398,2.5849626,1,3.5032582,133.2141,122.33707,0,0,0,0,130.87454,2.3395443,0,252.731,9,0,12 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2C(Cl)C=C1,4 7-Methano-1H-indene 1 4 5 6 7 8 8-heptachloro-3a 4 7 7a-tetrahydro-,DSSTox2DMolFile,6.5120001,76-44-8,36.193966,0,0,2,2,0,0,0,0,22,0,0,17,16,33.62709,1.5285041,0,0,10,7,0,5,0,0,0,0,0,2.2225511,-2.5477049,-0.6181162,0.57881731,2.927943,-2.5906281,-0.32659695,1.0381401,2.8835485,-2.3128793,-0.29966938,1.0247992,3.1680584,8.4060354,0,0,0,24,2,19,2,0,0,22,0,12.800965,13.324005,5.3867512,5.8009648,7.703248,7.5503507,3.4940169,3.9711971,5,5,1.2209553,6,0,-0.75657582,-0.42501676,0.013821462,2.657609,-0.89977795,-0.21717882,0.52950001,2.7439547,-0.51880997,-0.069436155,0.49900615,2.9459856,2.0829251,1.8402891,1.8402891,5.6378975,5.6378975,-5.9421086,0,1.7994037,6.9385228,0,14,14,1,0,12.055402,2.9387755,0.90089053,18.996189,4.7595568,1.490734,5.3184381,0,0,1,1,5.9583602,-6.42553,7.1903911,1,1,12,1,3,0,1,0,0,0.73204756,-0.73204756,0.22843018,0.15047534,4.4170794,9.0394926,4.5197463,0,0,0,0,31.616989,118.32779,88.745842,0,0,0,0,1,0.92996246,0,0,0.070037529,0,256.66693,238.69061,0,0,17.976318,0,0.5,1,0,0,0,0,1,0,0,0,1,0,256.66693,0,0,0,256.66693,0,3,1,3,0,0,0.11764706,5.2414999,0,0,4.7258277,0,8.8215923,7.0012131,0,35.286369,0,274.0405,7.6097999,0,0,8.8215923,11.72704,0,35.286369,0,274.0405,0,0.56150466,5.2479277,2.2391353,7.9583635,256.66693,301.63348,0,0,0,0,256.66693,0,0,373.32098,388,42,108 C1=CC2C3C(C=CC3)C1C2,4 7-Methano-1H-indene 3a 4 7 7a-tetrahydro-,DSSTox2DMolFile,4.0999999,77-73-6,25.601517,1,1,0,0,0,0,0,0,22,0,0,10,10,21.868664,0.99403024,0,0,10,0,0,12,0,0,0,0,0,1.9311106,-2.6023388,-0.56374365,0.61058539,2.8488193,-2.530612,-0.48135549,0.70936882,2.9369435,-2.3467348,-0.44000003,0.75322932,3.1160347,13.118484,0,0,0,24,2,12,0,0,0,22,0,6.5520415,6.0330157,6.0330157,6.5520415,4.9494896,4.2996597,4.2996597,4.9494896,4,4,0.70950943,4,0,-0.79436088,-0.39669833,0.050270431,2.6061995,-0.74016613,-0.31099549,0.13409807,2.7117734,-0.53519708,-0.23963611,0.15712862,2.8577814,0,1.4516866,1.4516866,3.0094965,3.0094965,-3.9663148,0,1.3862944,4.050674,0,14,14,1,0,5.625,1.7777778,0.61454046,4.7341013,1.4643809,0.49733689,0.69325274,0,0,1,0,2.8829999,-2.35886,4.1245208,0,1,12,1,3,0,0,0,0,0.12307768,-0.12307768,0.21403866,0.25188395,40.451149,0,0,0,0,0,0,63.233978,0,0,0,0,0,0,1,0.60986549,0,0,0.39013451,0,103.68513,63.233978,0,0,40.451149,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,103.68513,0,0,0,103.68513,0,3,0,3,0,0,0,2.3845999,0,0,0,0,17.643185,0,0,70.572739,37.736813,0,4.1473999,0,0,17.643185,0,0,108.30955,0,0,0,0.79504025,4.5849624,1.8716948,6.3540072,103.68513,169.28598,0,0,0,0,103.68513,0,0,132.20599,98,10,60 O=C1C=C(C)CC(C)(C)C1,2-Cyclohexen-1-one 3 5 5-trimethyl-,DSSTox2DMolFile,3.0610001,78-59-1,25.977102,1,1,0,0,1,0,0,0,24,0,1,10,8,28.206806,1.1752836,0,0,9,0,0,14,0,0,1,0,0,2.5379012,-2.7229369,0.0039320411,0.03269393,2.6957815,-2.6247478,0.10712112,0.12761894,2.7998879,-2.4690125,0.1057,0.17668176,2.9547312,16.262897,0,0,0,24,2,10,2,0,0,22,0,7.776021,6.8998122,6.4915638,6.776021,4.4948006,3.695688,3.4915638,3.9174502,0,0,0.71391344,4,0,-0.78969991,-0.2252803,-0.12730607,2.4689782,-0.80910534,-0.11337961,-0.037,2.5688982,-0.53018451,-0.06229905,-0.039189357,2.707948,1.6868182,2.6345811,2.6345811,2.673028,2.673028,-2.1974213,0,1.6112735,4.1462536,0,14,14,1,0,8.1000004,2.5599999,2.2857144,6.724452,2.076375,1.8187611,1.3962483,1,0,1,0,1.556,-2.21645,4.1948628,0,1,6,1,1,1,0,0,0,0.33243155,-0.33243155,0.51894021,0.8764469,119.84234,15.808495,0,8.458519,0,0,0,2.2085397,0,0,0,0,13.566921,0,0.91514564,0.098667659,0.084854342,0.084854342,0.90133232,0,146.31789,15.77546,13.566921,13.566921,144.10934,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,3,1,1,0,0,1,2.3218,0,5.6876111,23.862217,0,0,3.185575,0,17.643185,37.736813,99.978043,4.1778998,23.862217,0,0,3.185575,0,55.379993,5.6876111,99.978043,17.07,0.72192812,4.321928,1.9717262,6.3525534,159.88481,173.82779,13.566921,0,0,0,137.85938,8.458519,13.566921,138.20999,109,11,50 OCC(C)C,1-Propanol 2-methyl-,DSSTox2DMolFile,1.826,78-83-1,14.50993,1,1,0,0,1,0,0,0,15,1,2,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.5395389,-2.5930526,-0.17786455,0.2512531,2.5487158,-2.5632324,-0.099736407,0.2717194,2.6094799,-2.3563275,-0.087256327,0.31792077,2.7835608,10.93207,1,0.25,0,14,0,4,3,1,0.25,14,0,4.2844572,3.7316706,3.284457,3.284457,2.2700555,1.8791766,1.5629488,1.5629488,0,0,0.71809322,3,0,-0.80283117,-0.21521054,-0.042186372,2.0071354,-0.88032442,-0.1334167,-0.024793467,2.0661614,-0.53116131,-0.11421165,0.022812601,2.2096722,1.3365308,2.2266006,1.1284294,0.65461713,0.65461713,-0.3683117,0,0,2.16747,0,14,14,1,0,5,2.25,4,5,2.25,4,2.25,1,1,1,0,0.90899998,-0.11875,2.2290709,0,1,0,1,0,1,0,0,0,0.22042713,-0.22042713,0.82576358,1,61.02544,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.85962957,0.14037044,0.14037044,0.14037044,0.85962957,0,83.083916,13.566921,13.566921,13.566921,83.083916,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.6347,25.385227,0,0,20.926258,4.4107962,0,0,0,0,66.652031,2.19238,0,25.385227,4.4107962,0,0,0,20.926258,66.652031,20.23,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,74.123001,18,2,16 ClC(CCl)C,Propane 1 2-dichloro-,DSSTox2DMolFile,3.306,78-87-5,13.640758,1,1,0,0,0,0,0,0,11,0,0,5,5,15.789085,1.4353714,0,0,3,2,0,6,0,0,0,0,0,2.5395389,-2.4414904,-0.057236217,0.037716091,2.4597168,-2.4605086,0.123,0.45133233,2.4856334,-2.1972826,0.1057,0.39689979,2.7156684,7.3992419,1,0.25,0,10,0,4,3,1,0.25,10,0,4.2844572,4.5522437,2.284457,2.284457,2.2700555,2.4420359,0.98559856,0.98559856,1,1,1.0547254,3,0,-0.74021262,-0.21662579,-0.12228391,1.7807499,-0.84775698,-0.037,0.23477161,1.891082,-0.50123203,-0.054299999,0.22165421,2.0384121,0.7044583,1.4006585,1.4006585,1.9196906,1.9196906,-1.4866133,0,0,2.3422387,0,14,14,1,0,5,2.25,4,8.9139929,4.6974592,10.410944,8.3746233,0,0,1,0,1.86,-1.44831,2.5569139,1,1,0,1,0,1,0,0,0,0.22603859,-0.22603859,0.4911733,0.50287843,29.408449,4.5197463,18.119701,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.53199297,0,0,0.468007,0,111.21179,59.163895,0,0,52.047897,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,111.21179,0,0,0,111.21179,0,2,1,0,0,0,0.40000001,1.8525,0,0,4.7258277,19.183437,0,0,0,0,0,111.62331,2.6034999,0,0,0,4.7258277,0,0,19.183437,111.62331,0,0.90438145,3,1.5219281,4.1971598,111.21179,101.39037,0,0,0,0,111.21179,0,0,112.987,18,2,16 ClC(Cl)CC,Propane 1 1-dichloro-,DougDB3DMolFile,3.691,78-99-9,13.640758,1,1,0,0,0,0,0,0,11,0,0,5,4,15.789085,1.4353714,0,0,3,2,0,6,0,0,0,0,0,2.5395389,-2.4498255,-0.06719289,0.026903648,2.4530499,-2.3556046,0.123,0.55909514,2.5677524,-2.213166,0.1057,0.47832042,2.7020383,7.3992419,1,0.25,0,10,0,4,3,1,0.25,10,0,4.2844572,4.5522437,2.284457,2.284457,2.2700555,2.4246624,1.115355,1.115355,0,0,1.0547254,3,0,-0.75887167,-0.22670363,-0.13309635,1.7777675,-0.73342258,-0.037,0.31771314,1.9433422,-0.5169493,-0.054299999,0.3161023,2.0275931,0.67180103,1.174145,1.174145,1.993042,1.993042,-1.5531272,0,0,2.3422387,0,14,14,1,0,5,2.25,4,8.9139929,4.6974592,10.410944,8.3746233,0,0,1,0,2.3473599,-1.53081,2.5579491,1,1,0,1,0,1,0,0,0,0.19418687,-0.19418687,0.8170138,0.5,45.216946,0,0,6.8309531,0,0,0,0,59.163895,0,0,0,0,0,1,0.53199297,0,0,0.468007,0,111.21179,59.163895,0,0,52.047897,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,111.21179,0,0,0,111.21179,0,2,1,0,0,0,1,2.2000999,0,0,5.0408592,0,0,0,0,0,18.868406,111.62331,2.5785,0,0,0,5.0408592,0,18.868406,0,111.62331,0,0.90438145,3,1.5219281,4.1971598,111.21179,101.39037,0,0,0,0,104.38084,6.8309531,0,112.987,18,2,16 ClC(Cl)CCl,Ethane 1 1 2-trichloro-,DSSTox2DMolFile,3.4920001,79-00-5,12.060379,1,1,0,0,0,0,0,0,8,0,0,5,4,12.490225,1.5612781,0,0,2,3,0,3,0,0,0,0,0,2.5395389,-2.2599328,-0.091023639,0.033344705,2.3497789,-2.3181896,0.18121612,0.62194836,2.3637927,-2.0123472,0.15844823,0.53176188,2.613167,4.5396209,1,0.25,0,7,0,4,3,1,0.25,7,0,4.2844572,4.6861372,1.2844571,1.2844571,2.2700555,2.5193393,0.40824831,0.40824831,0,0,1.2811379,3,0,-0.67924857,-0.2505483,-0.12606531,1.5590359,-0.83709568,0.0072030919,0.44970822,1.7204721,-0.46117401,-0.0040652822,0.37086773,1.8592366,0.96919847,1.404657,1.404657,2.2591019,2.2591019,-1.8112247,0,0,2.2924788,0,14,14,1,0,5,2.25,4,11.466395,6.3996916,15.218684,14.676278,0,0,1,0,1.94636,-1.76711,2.5274017,1,1,0,1,0,1,0,0,0,0.30240819,-0.30240819,0.57802469,0.36698166,0,0,18.119701,6.8309531,0,0,0,0,59.163895,29.581947,0,0,0,0,1,0.78055036,0,0,0.21944964,0,113.6965,88.745842,0,0,24.950655,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,113.6965,0,0,0,113.6965,0,2,1,0,0,0,1,2.0288999,0,0,5.0408592,19.183437,0,0,0,0,0,117.44593,2.6214001,0,0,0,5.0408592,0,0,19.183437,117.44593,0,0.90438145,3,1.5219281,4.1971598,113.6965,101.76968,0,0,0,0,106.86554,6.8309531,0,133.405,18,2,16 Cl/C(/Cl)=C\Cl,1 1 2-Trichloroethylene,DSSTox2DMolFile,3.378,79-01-6,10.726793,1,1,0,0,0,0,0,0,6,0,0,5,4,8.7548876,1.4591479,0,0,2,3,0,1,0,0,0,0,0,2.7058988,-1.7807581,-0.41390207,0.36681429,1.8462247,-1.5330205,0.020955961,0.97158885,2.1458564,-1.4299558,-0.00076634344,0.90384215,2.2175539,2.3532071,0,0,0,5,1,4,2,0,0,4,0,4.2844572,4.4790306,1.0773503,1.2844571,2.2700555,2.0772221,0.28867513,0.40824831,0,0,1.2811379,3,0,-0.63343602,-0.31449017,-0.024211844,1.2539239,-0.46592426,0.087290101,0.61864996,1.6075017,-0.32906786,0.095509045,0.530285,1.6458215,0.82452714,0.32435569,0.32435569,2.7198074,2.7198074,-2.261977,0,1.2849743,2.2951822,0,14,14,1,0,5,2.25,4,9.9585409,5.3862576,12.331738,10.727854,0,0,1,0,2.2883601,-2.2804599,2.4670541,0,1,1,1,0,0,0,0,0,0.21732861,-0.21732861,0.5809229,0.36593333,0,18.119701,6.8309531,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.78055036,0,0,0.21944964,0,113.6965,88.745842,0,0,24.950655,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,113.6965,0,0,0,113.6965,0,2,1,0,0,0,0.40000001,2.5016999,0,0,0,0,0,3.8156381,0,17.958216,0,117.44593,2.5641999,0,0,0,3.8156381,0,17.958216,0,117.44593,0,0.90438145,3,1.5219281,4.1971598,113.6965,101.76968,0,0,0,0,106.86554,6.8309531,0,131.38899,18,2,16 O=C(N)C=C,2-Propenamide,DSSTox2DMolFile,2.648,79-06-1,10.515965,1,1,0,0,1,0,0,0,10,1,2,5,2,16.854753,1.6854753,0,0,3,0,0,5,0,1,1,0,0,2.7442453,-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 ClC(Cl)C(Cl)Cl,Ethane 1 1 2 2-tetrachloro-,DSSTox2DMolFile,3.4690001,79-34-5,13.573586,1,1,0,0,0,0,0,0,8,0,0,6,4,12,1.5,0,0,2,4,0,2,0,0,0,0,0,2.9934971,-2.2348058,-0.10175978,0.01105273,2.3770125,-2.290555,0.29445869,0.68949997,2.4017718,-1.9839084,0.26097062,0.58530003,2.6406534,3.8664141,1,0.2,0,7,0,5,3,1,0.2,7,0,5.1547008,5.6902742,1.1547005,1.1547005,2.6427345,2.9519479,0.33333334,0.33333334,0,0,1.3742032,3,0,-0.64782149,-0.26175979,-0.1463688,1.5767562,-0.82589507,0.10021715,0.52950001,1.7753901,-0.44199145,0.097464822,0.4253,1.8989403,1.2132436,1.2819049,1.2819049,2.9153423,2.9153423,-2.4236944,0,0,2.6971045,0,14,14,1,0,6,2.2222223,3,14.570714,6.4280481,10.223921,15.610209,0,0,1,0,2.49472,-2.41312,2.9282894,1,1,0,1,0,1,0,0,0,0.3775236,-0.3775236,0.5,0.25,0,0,0,13.661906,0,0,0,0,118.32779,0,0,0,0,0,1,0.8964926,0,0,0.10350737,0,131.9897,118.32779,0,0,13.661906,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,131.9897,0,0,0,131.9897,0,2,1,0,0,0,1,2.5938001,0,0,10.081718,0,0,0,0,0,0,156.59457,3.0987999,0,0,0,10.081718,0,0,0,156.59457,0,0.85240519,3.321928,1.5655962,4.7883415,131.9897,120.67647,0,0,0,0,118.32779,13.661906,0,167.84999,29,4,22 Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1,Phenol 4 4'-(1-methylethylidene)bis-,DSSTox2DMolFile,4.2509999,80-05-7,38.672688,0,0,1,1,2,0,12,0,33,2,4,17,15,41.861649,1.2685348,0,0,15,0,0,16,0,0,2,0,0,1.9409156,-2.5776932,-0.64294499,0.70298916,2.5414553,-2.4888227,-0.53807992,0.80591482,2.641022,-2.3062835,-0.49986199,0.85431087,2.8212683,17.491312,2,0.11111111,12,34,0,18,2,2,0.11111111,22,0,12.466255,10.013229,9.1188021,10.466255,7.9980373,5.5899482,5.1427345,6.8433366,0,0,0.7468456,10,0,-0.77831525,-0.38549346,0.082556978,2.538903,-0.76182735,-0.27527395,0.16445385,2.6863546,-0.51198697,-0.21605732,0.19305076,2.8211794,1.7342426,6.5308399,2.9331169,3.9224694,3.9220378,-3.5835953,0,6.5041122,6.860476,-0.0056838961,9.2440739,14,1.0356953,0.0033935348,13.432098,5.3254437,3.0625,9.936574,3.8585048,2.1822677,2.2553129,2,2,1,0,4.7140002,-3.8078001,6.8587546,0,1,12,1,2,2,0,0,0,0.42513958,-0.42513958,0.30782601,0.44680539,122.05088,0,16.917038,0,0,0,0,67.651054,0,0,27.133842,0,0,0,1,0.40549201,0,0,0.59450799,0,233.75282,94.784897,0,0,138.96791,0,0.5,1,0,0,0,0,1,0,0,0,1,0,233.75282,0,0,0,233.75282,0,5,0,2,0,0,1,3.4237001,50.770454,0,0,0,6.37115,0,0,141.14548,0,77.138885,6.8341599,0,50.770454,0,16.858006,0,141.14548,0,66.652031,40.459999,0.54234898,5.1699252,2.9636931,7.8678007,233.75282,284.07877,0,0,0,0,206.61897,0,27.133842,228.291,516,26,88 CC1(C)C2C(C)=CCC1C2,Bicyclo(3.1.1)hept-2-ene 2 6 6-trimethyl-,DSSTox2DMolFile,3.5220001,80-56-8,28.268688,1,1,0,0,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.1678028,-2.9377565,0.0005760424,0.02983137,2.8825343,-2.8415263,0.098853707,0.13074097,2.9823818,-2.6757522,0.1057,0.18584473,3.146626,17.491312,0,0,0,27,1,11,2,0,0,26,0,7.3533711,7.1462646,7.1462646,7.3533711,4.621027,4.2876935,4.2876935,4.621027,2,2,0.67751443,4,0,-0.84864771,-0.22916116,-0.13016863,2.6246734,-0.78054625,-0.12764166,-0.037,2.7423761,-0.58399993,-0.068222024,-0.029629475,2.8640387,0,1.2036171,1.2036171,3.7258694,3.7258694,-4.3997102,0,0.69314718,4.2972655,0,14,14,1,0,6.6942148,1.7777778,0.71679997,6.1488862,1.616026,0.64604354,0.99367601,0,0,1,0,3.944,-3.4403999,4.3041415,0,1,8,1,2,0,0,0,0,0.08308515,-0.08308515,0.31299195,0.58348435,124.25941,0,0,0,0,0,0,18.017035,0,0,0,0,0,0,1,0.12663399,0,0,0.873366,0,142.27646,18.017035,0,0,124.25941,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,142.27646,0,0,0,142.27646,0,3,0,2,0,0,0,2.9986999,0,0,0,0,8.8215923,3.185575,0,17.643185,37.736813,99.978043,4.3751998,0,0,8.8215923,3.185575,0,55.379993,0,99.978043,0,0.76016748,4.4594316,1.8969841,6.360528,142.27646,177.28036,0,0,0,0,142.27646,0,0,136.23799,102,13,58 c12c3cccc1CCc2ccc3,Acenaphthylene 1 2-dihydro-,DSSTox2DMolFile,5.3790002,83-32-9,27.78793,1,1,0,0,0,0,10,0,22,0,0,12,12,21.868664,0.99403024,0,0,12,0,0,10,0,0,0,0,0,1.8762696,-2.3805075,-0.58513129,0.63431668,2.4808738,-2.3416409,-0.47904348,0.73562944,2.5827587,-2.1293373,-0.44418356,0.77795255,2.7825122,10.93207,0,0,11,24,0,14,0,0,0,13,0,7.9662552,6.878315,6.878315,7.9662552,5.9494896,4.4451408,4.4451408,5.9494896,0,0,0.69851387,5,0,-0.7700718,-0.37460527,0.070781566,2.3939435,-0.74991131,-0.25009614,0.15330744,2.5557435,-0.50987136,-0.20061818,0.17894684,2.7137899,0,2.1753266,2.1753266,3.3927915,3.3927915,-4.5837102,0,5.2825246,4.9731021,0,14,14,1,0,7.4081631,2.75,1.0701545,5.1365461,1.8354825,0.69300002,0.78566998,0,0,1,0,3.6338,-4.1085601,5.0405331,0,1,14,1,3,0,0,0,0,0.062033366,-0.062033366,0.5,0.35694379,31.616989,0,0,0,0,0,0,103.68513,0,0,0,0,0,0,1,0.76632303,0,0,0.23367697,0,135.30211,103.68513,0,0,31.616989,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.30211,0,0,0,135.30211,0,3,0,3,0,0,0,2.9383399,0,0,0,0,6.37115,37.736813,0,111.00504,0,0,5.1356001,0,0,0,6.37115,5.1459289,143.59592,0,0,0,0.71067685,4.8073549,2.1077316,6.9002967,135.30211,206.34093,0,0,0,0,135.30211,0,0,154.21199,166,18,68 O=[N+]([O-])c1c(C)c(C)ccc1,Benzene 1 2-dimethyl-3-nitro-,DSSTox2DMolFile,4.5560002,83-41-0,22.785137,1,1,0,0,0,0,6,0,20,0,0,11,9,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.5577297,-2.325175,-0.39745116,0.37262169,2.3488212,-2.2033234,-0.23549773,0.48685047,2.4722297,-2.0657918,-0.1710472,0.57338953,2.6095724,11.094863,1,0.090909094,6,20,1,11,1,1,0.090909094,13,0,8.4307213,6.4957609,5.2320509,5.8533711,5.1258979,3.332772,2.7440169,3.6378639,0,0,0.81162292,5,0,-0.75065923,-0.38731626,-0.019613681,2.2006941,-0.80933148,-0.18981072,0.069521099,2.3236732,-0.49260694,-0.13067795,0.16801517,2.4517903,2.9120522,2.8409925,2.8409925,2.5577176,2.5577176,-2.5477502,0,4.2505374,4.2186098,0,14,14,1,0,9.090909,3.5999999,1.9753087,6.4386897,2.450659,1.2973132,1.4344575,3,0,1,0,2.4330001,-2.8095,4.2172499,1,1,6,1,1,1,0,0,0,0.54071414,-0.54071414,0.52453053,0.47771272,76.833931,19.836529,0,0,0,6.6995511,0,18.017035,0,0,0,0,33.931049,0,0.73840398,0.33446252,0.21846165,0.26159605,0.66553748,0.043134388,114.6875,51.948082,33.931049,40.6306,103.37001,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.3181,0,0,0,155.3181,0,3,1,1,0,0,0,2.2116399,0,7.0856161,0,50.935009,6.37115,0,0,52.929554,0,69.408775,4.25704,7.0856161,0,50.935009,6.37115,2.7567475,52.929554,0,66.652031,45.82,0.68403846,4.4594316,2.2090006,6.6298118,155.3181,175.07268,0,0,0,0,121.38705,33.931049,0,151.16499,146,15,52 Clc1c(C)c([N+](=O)[O-])ccc1,Benzene 1-chloro-2-methyl-3-nitro-,DougDB3DMolFile,4.6110001,83-42-1,21.204758,1,1,0,0,0,0,6,0,17,0,0,11,9,32.325607,1.9015064,0,0,7,1,0,6,0,1,2,0,0,2.5577297,-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)c1c(OC)cc2c(OCC3Oc4c(C(=O)C23)ccc2O[C@@H](C(=C)C)Cc42)c1,(1)Benzopyrano(3 4-b)furo(2 3-h)(1)benzopyran-6(6aH)-one 1 2 12 12a-tetrahydro-8 9-dimethoxy-2-(1-methylethenyl)- (2R-(2alpha 6aalpha 12aalpha))-,DSSTox2DMolFile,8.0279999,83-79-4,59.961445,0,0,3,3,6,0,12,0,51,0,6,29,22,71.634499,1.404598,0,0,23,0,0,22,0,0,6,0,0,1.3500746,-2.600791,-0.55839258,0.49257571,2.6730392,-2.6968074,-0.48930001,0.6000759,2.6639473,-2.3631136,-0.32682481,0.69419485,2.913425,34.588554,3,0.090909094,12,55,2,33,2,3,0.090909094,41,0,20.283728,16.612263,14.162772,15.748194,14.01157,9.5896673,6.7883463,8.6622686,3,2,0.81894988,14,0,-0.78572237,-0.43323097,-0.019005418,2.835288,-0.9404614,-0.34855363,0.11787844,2.9201875,-0.50864291,-0.20310614,0.126399,3.0982275,6.1426921,9.2932158,9.2932158,3.3706715,3.3706715,-5.0455403,0,8.6707869,10.657719,0,14,14,1,0,20.877869,8.1647997,3.4565377,16.532173,6.4080372,2.6950665,3.6530612,6,0,1,0,3.11374,-4.6403499,10.555151,0,1,25,1,5,3,1,0,0,1.951825,-1.951825,0.092854664,0.16890012,81.251015,59.201088,27.584099,110.29237,0,0,0,31.616989,0,0,0,0,13.566921,12.518781,0.92237121,0.17171822,0.077628791,0.077628791,0.82828176,0,309.94556,57.70269,26.085701,26.085701,278.32858,0,0.5,1,0,0,0,0,1,0,0,0,1,0,336.03125,0,0,0,336.03125,0,7,1,5,0,0,0.068965517,3.70327,54.999439,5.6876111,12.937299,20.926258,33.418941,92.821716,4.4107962,70.572739,0,91.643951,10.59045,23.862217,54.999439,0,56.307533,0,89.441139,26.613869,136.19455,63.220001,0.39679351,6.044394,3.4797344,9.4239254,336.03125,454.54187,26.085701,0,0,0,301.48703,8.458519,26.085701,394.423,2115,57,166 O=C(OCC)c1c(C(=O)OCC)cccc1,1 2-Benzenedicarboxylic acid diethyl ester,DSSTox2DMolFile,3.6129999,84-66-2,33.663101,1,0,0,1,2,0,6,0,30,0,2,16,10,42.884197,1.4294733,0,0,12,0,0,14,0,0,4,0,0,2.5721185,-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(OCCCC)c1c(C(=O)OCCCC)cccc1,1 2-Benzenedicarboxylic acid dibutyl ester,DSSTox2DMolFile,4.8759999,84-74-2,46.037445,0,0,1,2,2,0,6,0,42,0,2,20,14,56.369835,1.342139,0,0,16,0,0,22,0,0,4,0,0,2.4403305,-2.5697367,-0.39709929,0.38539758,2.5357518,-2.500819,-0.28003478,0.48878902,2.6393154,-2.3331497,-0.2126244,0.57145178,2.7729917,29.798553,8,0.40000001,6,42,2,20,4,10,0.5,34,0,14.794683,12.185035,10.552042,11.380469,9.7019072,7.1354108,5.7415638,6.73071,0,0,0.77178043,13,0,-0.78581148,-0.37067419,-0.03881266,2.4350789,-0.83549863,-0.22614801,0.06212033,2.4902782,-0.5289613,-0.15706667,0.10993344,2.6806965,4.74053,6.1884527,6.1884527,4.0594087,4.0594087,-4.0763955,0,5.3683238,7.8622136,0,14,14,1,0,18.049999,10.6875,6.549346,14.452118,8.4497814,5.1303511,6.1058617,4,0,1,0,4.5799999,-4.2367401,7.9478469,0,1,6,1,1,8,0,0,0,1.1144055,-1.1144055,0.26552999,0.26744601,185.28485,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.79159415,0.1088146,0.1088146,0.20840588,0.8911854,0.099591285,233.81888,32.141354,32.141354,61.558353,263.23587,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,295.37723,0,0,0,295.37723,0,7,0,1,0,0,0.80000001,3.6004,0,15.490929,21.999775,41.852516,54.095581,0,0,70.572739,75.473625,66.652031,7.6823001,69.724205,0,0,6.37115,0,146.04636,57.343445,66.652031,52.599998,0.4689956,5.321928,3.3411596,8.3367538,295.37723,331.9234,27.133842,0,0,0,233.81888,34.424511,27.133842,278.34799,912,26,88 c12c3c(ccc1cccc2)cccc3,Phenanthrene pure,DSSTox2DMolFile,5.3660002,85-01-8,31.30793,0,0,1,1,0,0,14,0,24,0,0,14,14,23.51685,0.97986877,0,0,14,0,0,10,0,0,0,0,0,1.7648311,-2.2403853,-0.62526417,0.67309242,2.1851611,-2.0110941,-0.50389963,0.79498732,2.4222465,-1.8715843,-0.4652997,0.85138309,2.5662253,10.93207,0,0,16,26,0,16,0,0,0,10,0,9.3804693,7.7735028,7.7735028,9.3804693,6.9494896,4.8153839,4.8153839,6.9494896,0,0,0.69086623,7,0,-0.75244856,-0.39882728,0.0779806,2.336617,-0.54421735,-0.25312641,0.165369,2.5575745,-0.40102482,-0.20220131,0.20134853,2.6916597,0,2.6120095,2.6120095,4.0384159,4.0384159,-5.2815685,0,7.5409203,5.845448,0,14,14,1,0,9.2421875,3.8677685,1.648283,5.9469042,2.3938229,0.98995364,1.0168453,0,0,1,0,4.348,-5.1406398,5.9356065,1,1,16,1,3,0,0,0,0,0,0,0,0,166.9191,0,0,0,0,0,0,166.9191,0,0,0,0,0,0,1,0,0,0,1,0,166.9191,0,0,0,166.9191,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,166.9191,0,0,0,166.9191,0,4,0,3,0,0,1,3.993,0,0,0,0,0,0,0,186.72369,0,0,6.1454,0,0,0,0,10.291858,176.43184,0,0,0,0.64206427,5,2.4920335,7.3316159,166.9191,243.39587,0,0,0,0,166.9191,0,0,178.23399,271,22,76 O=C(OCCCC)c1c(C(=O)OCc2ccccc2)cccc1,1 2-Benzenedicarboxylic acid butyl phenylmethyl ester,DSSTox2DMolFile,4.3850002,85-68-7,49.98386,0,0,2,3,2,0,12,0,43,0,2,23,17,58.180199,1.3530279,0,0,19,0,0,20,0,0,4,0,0,1.7877246,-2.5679374,-0.52737683,0.58986932,2.5323024,-2.4948993,-0.42743284,0.68523353,2.638454,-2.3317635,-0.39930591,0.72353113,2.7684968,27.612141,7,0.29166666,12,44,2,24,4,9,0.375,30,0,16.493353,13.157573,11.52458,13.07914,11.219545,7.6925411,6.2986941,8.2483482,0,0,0.76995039,14,0,-0.78533089,-0.38948825,0.061232481,2.4346857,-0.83217019,-0.23141418,0.14064826,2.5114574,-0.52834576,-0.18421076,0.16048747,2.6974647,4.7165146,6.8222976,6.8222976,4.7120357,4.7120357,-5.0021911,0,8.4330702,8.9575539,0,14,14,1,0,19.326389,10.78,6.4280496,14.241593,7.8245788,4.6124101,4.8449764,4,0,1,0,4.9710002,-4.9604402,9.0514984,0,1,12,1,2,7,0,0,0,1.1136568,-1.1136568,0.26598945,0.26762581,126.46796,4.4170794,0,44.116947,0,29.416998,0,79.042473,0,0,0,0,32.141354,0,0.80494994,0.35229036,0.10184115,0.19505008,0.64770967,0.093208924,254.04446,111.18383,32.141354,61.558353,204.41898,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,315.60281,0,0,0,315.60281,0,7,0,2,0,0,0.78260869,4.2669001,0,15.490929,21.999775,20.926258,57.281158,0,0,158.78867,37.736813,54.252274,8.7398996,69.724205,0,0,9.5567245,0,217.45172,36.417187,33.326015,52.599998,0.43892586,5.5849624,3.4969859,8.7400064,315.60281,379.51144,27.133842,0,0,0,254.04446,34.424511,27.133842,312.36499,1340,31,108 O=NN(c1ccccc1)c1ccccc1,Benzenamine N-nitroso-N-phenyl-,DSSTox2DMolFile,4.4050002,86-30-6,30.78993,0,0,1,1,2,0,12,0,25,0,2,15,12,37.857574,1.514303,0,0,12,0,0,10,0,2,1,0,0,1.9028792,-2.2855482,-0.64469099,0.70142096,2.2288015,-2.1615095,-0.53807992,0.80591482,2.4138055,-1.936646,-0.49986199,0.85431087,2.5784385,12.55007,3,0.1875,12,26,1,16,0,3,0.1875,13,0,10.510225,8.0761786,6.7735028,8.2257681,7.4150147,4.651155,3.8213673,5.6329932,0,0,0.76224995,8,0,-0.76404345,-0.38389084,0.08163882,2.2232904,-0.84004998,-0.26386139,0.16445385,2.4067831,-0.40418866,-0.21605732,0.19305076,2.5419312,3.388835,3.2022312,3.2022312,3.4589748,3.4589748,-3.7218487,0,7.5512805,5.9518571,0,14,14,1,0,11.484375,5.915,2.9822485,7.1885195,3.5630407,1.7401723,1.7075324,3,0,1,0,4,-3.43855,5.9853148,1,1,12,1,2,3,0,0,0,0.31811276,-0.31811276,0.26967189,0.61248636,158.08495,28.022827,0,0,0,0,0,0,0,16.965525,0,0,0,0,1,0.083543845,0,0,0.91645616,0,203.0733,16.965525,0,0,186.10777,0,0.5,1,0,0,0,0,1,0,0,0,1,0,203.0733,0,0,0,203.0733,0,4,1,2,0,0,0.86666667,3.5060999,3.0017917,0,0,24.098869,0,19.702038,0,176.43184,0,5.513495,6.0818,0,19.702038,27.10066,0,5.513495,176.43184,0,0,32.669998,0.59002918,5,2.7413402,7.5227513,203.0733,246.82848,31.589249,0,0,0,171.48405,0,31.589249,198.22499,364,20,72 Clc1c(Cl)c(Cl)c(O)c(Cl)c1Cl,Phenol pentachloro-,DSSTox2DMolFile,5.5219998,87-86-5,22.928793,0,0,1,1,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,0,6,5,0,1,0,0,1,0,0,2.8055034,-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(O)c(Cl)cc(Cl)c1,Phenol 2 4 6-trichloro-,DSSTox2DMolFile,5.1469998,88-06-2,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5427721,-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 Clc1c([N+](=O)[O-])cccc1,Benzene 1-chloro-2-nitro-,DSSTox2DMolFile,3.6619999,88-73-3,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.4522195,-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)c(C(CC)C)cc([N+](=O)[O-])c1,Phenol 2-(1-methylpropyl)-4 6-dinitro-,DSSTox2DMolFile,6,88-85-7,31.811516,1,0,0,1,1,0,6,0,29,1,2,17,12,51.032978,1.7597579,0,0,10,0,0,12,0,2,5,0,0,2.8405447,-2.5939684,-0.35326976,0.39126819,2.5621772,-2.4364071,-0.21691373,0.39967647,2.7201157,-2.3435798,-0.12474493,0.5762651,2.814657,15.630484,4,0.23529412,6,29,2,17,3,4,0.23529412,21,0,13.162772,9.4137917,6.4391575,7.0080719,7.8791165,5.0371981,3.636081,4.3256984,1,1,0.92708296,7,0,-0.78720605,-0.41830409,0.017460896,2.4770098,-0.81299865,-0.18191211,0.035693247,2.6075809,-0.52557331,-0.1284223,0.1878043,2.6952922,6.3798728,5.5545402,3.1649547,3.4258218,3.3317635,-3.5214512,0,5.6409197,6.0164604,-0.98048091,5.2990203,14,1.1009369,2.3467205,15.058824,6.25,3.4844444,11.367946,4.6278496,2.5404871,3.0946555,7,1,1,0,3.1229999,-4.3095198,5.7935581,1,1,6,1,1,4,0,0,0,1.2168839,-1.2168839,0.26190612,0.21225984,79.042473,23.864563,0,24.267014,0,6.6995511,6.6995511,0,0,0,13.566921,0,67.862099,0,0.63396215,0.36679378,0.30568212,0.36603785,0.63320619,0.060355727,140.74097,81.429016,67.862099,81.2612,140.57315,13.399102,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,222.00217,0,0,0,222.00217,0,4,1,1,0,0,0.23529412,2.7221,25.385227,14.171232,0,101.87002,3.185575,0,4.4107962,35.286369,18.868406,77.408951,6.0121598,14.171232,25.385227,101.87002,12.839799,5.513495,54.154774,0,66.652031,111.87,0.52255934,5.0874629,2.6786489,7.9205613,222.00217,246.06104,0,0,0,0,140.57315,67.862099,13.566921,240.215,486,27,82 O=[N+]([O-])c1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1,Phenol 2 4 6-trinitro-,DSSTox2DMolFile,3.431,88-89-1,21.474379,1,1,0,0,1,0,6,0,19,1,2,16,9,36.039589,1.8968204,0,0,6,0,0,3,0,3,7,0,0,2.825423,-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,-0.15805942,0.27549195,2.3905437,8.9256821,5.5896149,2.7592583,2.0285542,1.9257299,-2.9510682,0,6.8346047,4.8814888,-0.99993455,2.816011,14,1.0006963,5.7434845,14.0625,5.5576558,3.25,9.664875,3.7139659,2.1262858,2.2434385,10,1,1,0,1.473,-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 Clc1cc([N+](=O)[O-])c(C)cc1,Toluene 4-chloro-2-nitro- (8CI),DougDB3DMolFile,4.2659998,89-59-8,21.204758,1,1,0,0,0,0,6,0,17,0,0,11,9,32.325607,1.9015064,0,0,7,1,0,6,0,1,2,0,0,2.5185201,-2.238009,-0.47286323,0.50650847,2.3037636,-2.1267724,-0.22778016,0.74357468,2.4319947,-1.995406,-0.20203404,0.78262752,2.5525806,8.2352419,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,6.6296544,4.2320509,4.8533711,5.1090608,3.3937356,2.2380338,3.0436769,0,0,0.94347745,5,0,-0.72287053,-0.40054509,0.010783941,2.0921762,-0.80926609,-0.15802607,0.22161067,2.2375755,-0.49126503,-0.099602908,0.28675336,2.3500519,3.1444554,2.322366,2.322366,2.8206363,2.8206363,-2.916548,0,4.4745169,4.1989241,0,14,14,1,0,9.090909,3.5999999,2.2145329,7.4451408,2.8832083,1.7384502,1.9514447,3,0,1,0,2.766,-3.06987,4.2425737,1,1,6,1,1,1,0,0,0,0.59864861,-0.59864861,0.47569153,0.43148124,63.233978,24.356276,0,0,0,6.6995511,0,0,29.581947,0,0,0,33.931049,0,0.74252295,0.40248331,0.21502183,0.25747705,0.59751666,0.042455211,117.1722,63.512997,33.931049,40.6306,94.289803,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,157.8028,0,0,0,157.8028,0,3,1,1,0,0,0,2.5566199,0,7.0856161,0,50.935009,3.185575,0,3.5006065,52.929554,0,75.231407,4.2843399,7.0856161,0,50.935009,6.6861815,2.7567475,52.929554,0,72.474655,45.82,0.68403846,4.4594316,2.2397416,6.6242061,157.8028,175.45198,0,0,0,0,123.87175,33.931049,0,171.58299,148,14,52 Clc1c([N+](=O)[O-])cc(Cl)cc1,Benzene 1 4-dichloro-2-nitro-,DougDB3DMolFile,4.2420001,89-61-2,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.5185201,-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(C)c1c(N)cccc1,Benzenamine 2-methoxy-,DSSTox2DMolFile,4.0110002,90-04-0,20.223137,1,1,0,0,1,0,6,0,18,1,2,9,7,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.3545578,-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 O(C)c1c(O)cccc1,Phenol 2-methoxy-,DSSTox2DMolFile,3.6800001,90-05-1,19.258345,1,1,0,0,2,0,6,0,17,1,3,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.3545578,-2.2501783,-0.60499126,0.6167621,2.2012057,-2.2419622,-0.52386761,0.71806663,2.4055521,-1.9684879,-0.43057695,0.78201616,2.4928012,10.661656,1,0.11111111,6,17,0,9,1,1,0.11111111,11,0,6.6902347,5.1648631,4.309401,4.9831276,4.342535,2.6633296,1.8273503,2.6498299,0,0,0.78730017,5,0,-0.78209138,-0.40691027,0.052514356,1.9819936,-0.88684285,-0.28934059,0.14314279,2.1795492,-0.48341274,-0.20504874,0.16645521,2.2656686,1.8144681,4.3985949,2.4951048,1.2627419,1.2626549,-1.3072017,0,3.42733,3.4915915,-0.0097514549,9.0066748,14,1.0563887,0.005842004,7.1111112,3.2396693,1.704142,5.2900672,2.3085144,1.1641033,1.3569107,2,1,1,0,1.552,-1.07331,3.5403683,0,1,6,1,1,1,0,0,0,0.5134955,-0.5134955,0.35294706,0.63410723,63.233978,0,8.458519,44.116947,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98101491,0.12185822,0.018985091,0.018985091,0.87814176,0,129.37637,16.070677,2.503756,2.503756,115.80945,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.88013,0,0,0,131.88013,0,3,0,1,0,0,0.11111111,1.4008,36.385113,0,0,0,0,35.383869,0,70.572739,0,10.486856,3.4658799,0,36.385113,0,10.486856,0,70.572739,0,35.383869,29.459999,0.7642045,4.1699252,2.0751474,6.0174446,131.88013,147.43423,2.503756,0,0,0,115.80945,0,16.070677,124.139,86,10,40 Clc1c2c(ccc1)cccc2,Naphthalene 1-chloro-,DSSTox2DMolFile,5.007,90-13-1,24.447552,0,0,1,1,0,0,10,0,18,0,0,11,11,22.187885,1.2326603,0,0,10,1,0,7,0,0,0,0,0,2.0351064,-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 n1c2c(ccc1)cccc2,Quinoline,DSSTox2DMolFile,3.5309999,91-22-5,21.607552,1,1,0,0,1,0,10,0,17,0,1,10,9,21.306059,1.2532976,0,0,9,0,0,7,0,1,0,0,0,1.973451,-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 c1(-c2ccccc2)ccccc1,1 1'-Biphenyl,DSSTox2DMolFile,4.9089999,92-52-4,27.78793,0,0,1,1,0,0,12,0,22,0,0,12,12,21.868664,0.99403024,0,0,12,0,0,10,0,0,0,0,0,1.829927,-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,4.6669998,92-69-3,28.58993,0,0,1,1,1,0,12,0,23,1,2,13,12,27.803095,1.2088301,0,0,12,0,0,10,0,0,1,0,0,1.8146442,-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 O1c2c(cccc2)Cc2c1cccc2,9H-Xanthene,NIST2DMolFile,3.9530001,92-83-1,30.34993,0,0,1,1,0,0,12,0,24,0,0,14,13,28.714102,1.1964209,0,0,13,0,0,10,0,0,1,0,0,1.7016906,-2.4027565,-0.60587639,0.64409333,2.3789544,-2.274698,-0.50732177,0.74949759,2.5406055,-2.1015248,-0.45635542,0.79964811,2.683274,12.84807,0,0,12,26,0,16,0,0,0,14,0,9.3804693,7.7341571,7.3259091,8.6733618,6.932653,4.7700558,4.3618073,6.1161566,0,0,0.73087144,7,0,-0.7524361,-0.3845655,0.063421823,2.3451672,-0.71851349,-0.26548082,0.15395373,2.5271323,-0.46573821,-0.20388909,0.1779595,2.6453135,0.75563014,2.9527521,2.9527521,3.3476655,3.3476655,-3.5005546,0,6.493835,5.6003976,0,14,14,1,0,9.2421875,3.8677685,1.76,6.3596392,2.5762124,1.1432217,1.1702701,1,0,1,0,3.194,-3.7367599,5.6553612,0,1,16,1,3,0,0,0,0,0.31173196,-0.31173196,0.30852181,0.98610705,67.651054,32.725533,0,0,0,0,0,63.233978,0,0,0,0,0,2.503756,0.98492754,0.39573789,0.015072487,0.015072487,0.60426211,0,163.61057,65.737732,2.503756,2.503756,100.37659,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,166.11432,0,0,0,166.11432,0,4,0,3,0,0,1,3.38307,10.999887,0,0,0,6.37115,18.868406,0,141.14548,0,10.486856,5.5763998,0,10.999887,0,16.858006,0,160.01389,0,0,9.2299995,0.64206427,5,2.5695729,7.3165565,166.11432,235.52979,0,0,0,0,163.61057,2.503756,0,182.222,279,21,76 s1c2c(cc1)cccc2,Benzo(b)thiophene,NIST2DMolFile,3.3570001,95-15-8,20.980759,1,1,0,0,0,0,9,0,15,0,0,9,9,19.093584,1.2729056,0,0,8,0,0,6,0,0,0,0,1,2.0252645,-2.1205862,-0.62136769,0.70881516,2.1179204,-1.8972691,-0.50028616,0.87493658,2.3802357,-1.7609569,-0.46521387,0.93492699,2.5148137,8.839242,0,0,10,16,0,10,0,0,0,6,0,6.1044478,5.6888466,4.4641018,5.3973413,4.4663267,3.7688379,2.4493587,3.5580783,0,0,0.78811473,4,0,-0.7669273,-0.39116561,0.111687,2.0101743,-0.5388732,-0.24316615,0.25324291,2.261342,-0.3957001,-0.19743015,0.29830217,2.3861437,0.083624557,0.97340053,0.97340053,2.8595212,2.8595212,-2.8729653,0,4.6299868,4.0588274,0,14,14,1,0,5.7600002,2.3195267,0.99653977,4.7081251,1.8421167,0.76953125,0.96365738,0,0,1,0,2.9909999,-2.8853099,4.2002654,0,1,10,1,2,0,0,0,0,0.16792662,-0.16792662,1,0.41347104,0,0,0,19.760618,0,0,0,81.251015,21.969158,0,0,0,0,0,1,0.83931947,0,0,0.16068053,0,122.98079,103.22017,0,0,19.760618,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,122.98079,0,0,0,122.98079,0,3,0,2,0,0,1,2.9013,0,0,0,0,0,0,0,107.35069,0,31.277687,4.1824999,0,0,0,0,3.3187551,104.03193,0,31.277687,0,0.80634952,4.321928,1.8961939,6.0279074,122.98079,162.60831,0,0,0,0,122.98079,0,0,134.202,79,9,46 Cc1c(C)cccc1,Benzene 1 2-dimethyl-,DSSTox2DMolFile,3.79,95-47-6,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.3570278,-2.3507404,-0.4184185,0.45129949,2.2882149,-2.1968319,-0.30415252,0.56460476,2.4425514,-2.0572729,-0.24054183,0.63114321,2.5930347,10.93207,0,0,6,18,0,8,1,0,0,12,0,5.9831276,5.309401,5.309401,5.9831276,3.8045304,2.8273504,2.8273504,3.8045304,0,0,0.6482805,4,0,-0.76844931,-0.33767274,-0.025732491,2.085763,-0.61190718,-0.21653849,0.073600292,2.2429025,-0.47906983,-0.15277179,0.12473771,2.3782048,0,1.5283216,1.5283216,2.8426673,2.8426673,-3.1731601,0,3.0649538,3.5371265,0,14,14,1,0,6.125,2.52,1.4876033,4.3645353,1.6948504,0.95031607,0.9246543,0,0,1,0,2.8418,-2.33272,3.6293876,0,1,6,1,1,0,0,0,0,0.061394688,-0.061394688,0.5,0.42004919,58.816898,0,0,0,0,0,0,67.651054,0,0,0,0,0,0,1,0.53492647,0,0,0.46507353,0,126.46796,67.651054,0,0,58.816898,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,0,2.3034401,0,0,0,0,6.37115,0,0,70.572739,0,66.652031,3.5915999,0,0,0,6.37115,0,70.572739,0,66.652031,0,0.8112781,4,1.8352377,5.6729054,126.46796,148.21979,0,0,0,0,126.46796,0,0,106.168,60,8,36 Oc1c(C)cccc1,Phenol 2-methyl-,DSSTox2DMolFile,3.855,95-48-7,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3570278,-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,4.8060002,95-50-1,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.3570278,-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,5.461,95-51-2,17.840757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.3570278,-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,5.3140001,95-53-4,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3570278,-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 Clc1c(O)cccc1,Phenol 2-chloro-,DSSTox2DMolFile,4.2379999,95-57-8,16.875965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,1,0,0,2.3570278,-2.145139,-0.66071117,0.68877298,2.1182137,-1.9432596,-0.4590818,0.87488115,2.3645248,-1.8234243,-0.43248072,0.93910217,2.4452765,5.886035,0,0,6,13,0,8,1,0,0,7,0,5.9831276,4.8905082,3.309401,3.9831276,3.8045304,2.6179037,1.8273503,2.6498299,0,0,0.90059102,4,0,-0.75629067,-0.39799678,0.067244321,1.8586297,-0.76168412,-0.22274789,0.18412755,2.089942,-0.42738563,-0.18354914,0.30935797,2.1713185,1.1278956,2.8277042,1.0019962,2.0627854,2.0732722,-1.9279555,0,3.4599848,3.2661188,-0.11265207,7.8963547,14,1.4219433,0.071252488,6.125,2.52,1.4876033,5.345221,2.1506782,1.2449301,1.4369814,1,1,1,0,2.188,-1.75722,3.3843648,0,1,6,1,1,0,0,0,0,0.26915649,-0.26915649,0.52515149,0.70243233,63.233978,4.5197463,8.458519,0,0,0,0,0,29.581947,0,13.566921,0,0,0,1,0.36149853,0,0,0.63850147,0,119.36111,43.148869,0,0,76.212242,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,119.36111,0,0,0,119.36111,0,3,0,1,0,0,0,2.0455999,25.385227,0,0,0,0,0,3.5006065,70.572739,0,44.392071,3.3116801,0,25.385227,0,8.7440348,0,70.572739,0,39.148643,20.23,0.8112781,4,1.8352377,5.6729054,119.36111,137.15216,0,0,0,0,105.79419,0,13.566921,128.558,60,8,36 Clc1c(N)cc(Cl)cc1,Benzenamine 2 5-dichloro-,DSSTox2DMolFile,4.744,95-82-9,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-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 Clc1c(Cl)cc(O)c(Cl)c1,Phenol 2 4 5-trichloro-,DSSTox2DMolFile,4.921,95-95-4,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5164964,-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 S=C1NCCN1,2-Imidazolidinethione,DSSTox2DMolFile,3.5880001,96-45-7,14.380758,1,1,0,0,1,0,0,0,12,2,3,6,2,20.754887,1.729574,0,0,3,0,0,6,0,2,0,0,1,2.2356269,-2.3926523,-0.48301697,0.54395586,2.4986761,-2.5939589,-0.43394226,0.70497382,2.3102355,-2.1393142,-0.22052512,0.82740772,2.810472,9.0192423,0,0,0,12,1,6,0,0,0,11,0,4.4057775,4.1389585,1.9142135,1.9915638,2.8938468,2.3194792,0.5,0.5,0,0,0.9530943,3,0,-0.85011029,-0.36180958,0.11405306,1.9056369,-1.1962196,-0.40690717,0.22100168,1.7948239,-0.50988191,-0.12905304,0.2750431,2.2116935,3.8424857,4.4116755,1.6379108,-0.56681669,-0.56681669,-0.38672456,0,1.2356981,2.6743302,0,14,14,1,0,4.1666665,1.6326531,0.97959185,3.8896852,1.4992954,0.88483,0.97196448,2,2,1,0,-0.64300001,-0.96981001,2.6891148,0,1,5,1,1,0,0,0,0,0.38386217,-0.38386217,0.31857014,0.5,13.166624,0,71.983521,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.11775493,0,0,0.88224506,0,96.515297,11.365152,0,0,85.150146,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.515297,0,0,0,96.515297,0,2,0,1,0,0,0.83333331,-0.5359,36.0215,0.28452146,0,36.879158,0,0,0,0,0,45.192028,2.86044,0,0,36.0215,0,0,0,37.163677,45.192028,56.150002,0.91829586,3.5849626,1.4294733,4.7962174,96.515297,100.84312,31.384512,0,0,11.365152,40.59901,13.166624,42.749664,102.161,26,2,26 Clc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1,Benzene 1-chloro-2 4-dinitro-,DSSTox2DMolFile,5.4029999,97-00-7,20.148378,1,1,0,0,0,0,6,0,16,0,0,13,9,33.735336,2.1084585,0,0,6,1,0,3,0,2,4,0,0,2.5624354,-2.0755141,-0.58216965,0.64232963,2.2879765,-2.0210924,-0.38980702,0.82615101,2.3964055,-1.8744768,-0.36716115,0.86405349,2.4873538,6.2116208,2,0.15384616,6,16,2,13,1,2,0.15384616,8,0,10.008072,6.8933644,3.2320509,3.8533711,6.0197444,3.482491,1.7380339,2.4663265,0,0,1.0857102,6,0,-0.67780912,-0.41832727,0.065037943,2.0811851,-0.81282222,-0.17235646,0.26277843,2.2012844,-0.49522686,-0.14140707,0.31680036,2.3011279,5.9272099,2.7570353,2.7570353,2.8099794,2.8099794,-3.2740257,0,5.6809735,4.4288244,0,14,14,1,0,11.076923,4.4814816,2.7210884,8.5823393,3.3909965,2.0178041,2.2386677,6,0,1,0,2.4030001,-3.69963,4.2369061,1,1,6,1,1,2,0,0,0,1.1089737,-1.1089737,0.27453077,0.23291397,15.808495,23.864563,4.5197463,15.808495,0,6.6995511,6.6995511,0,29.581947,0,0,0,67.862099,0,0.52435565,0.57036704,0.39721569,0.47564438,0.42963293,0.078428671,89.583244,97.444046,67.862099,81.2612,73.400398,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,170.84444,0,0,0,170.84444,0,3,1,1,0,0,0,2.1564,0,14.171232,0,101.87002,0,0,3.5006065,52.929554,0,44.66214,4.4760799,14.171232,0,101.87002,3.5006065,5.513495,52.929554,0,39.148643,91.639999,0.6193822,4.7004399,2.4961061,7.1105013,170.84444,183.7774,0,0,0,0,102.98235,67.862099,0,202.55299,240,18,62 S=C(SC(=S)N(C)C)N(C)C,Thiodicarbonic diamide (((H2N)C(S))2S) tetramethyl-,DSSTox2DMolFile,4.8559999,97-74-5,29.461515,1,0,0,1,2,0,0,0,23,0,2,11,5,38.757713,1.685118,0,0,6,0,0,12,0,2,0,0,3,3.6897399,-2.4968958,0.0081453342,0.03942275,2.3531368,-2.571686,0.123,0.18678321,2.3190184,-2.162575,0.1057,0.4135223,2.7344394,21.638483,2,0.2,0,22,2,10,2,4,0.40000001,20,0,9.0165081,9.5686617,5,5.1547008,4.9472647,4.6855578,0,0,0,0,0.92428511,6,0,-0.85065621,-0.22844499,-0.12057725,2.029284,-0.96149409,-0.17056775,-0.037,2.0799382,-0.50341976,-0.054299999,0.15682054,2.4131072,5.8533659,3.8277159,3.8277159,1.7654104,1.7654104,-2.7195888,0,2.4547212,5.5036135,0,14,14,1,0,11,4.7928996,4.4444447,13.033759,5.7804494,5.4442778,6.8491807,2,0,1,0,1,-3.7713001,5.6033273,0,1,0,1,0,2,0,0,0,0.60553318,-0.60553318,0.19037598,0.42046237,0,135.59784,62.769024,0,0,0,0,21.303349,19.760618,0,0,0,0,0,1,0.1715066,0,0,0.82849342,0,239.43083,41.063969,0,0,198.36687,0,0.5,1,0,0,0,0,1,0,0,0,1,0,239.43083,0,0,0,239.43083,0,3,0,0,0,0,0.81818181,1.4126,0,6.2486277,0,0,0,131.58875,0,0,0,122.6036,6.0163999,0,6.2486277,0,0,0,0,0,254.19235,70.660004,0.64681429,4.321928,2.502368,6.5948482,239.43083,212.35655,62.769024,0,0,0,155.35846,21.303349,62.769024,208.37401,168,12,46 S(SC(=S)N(CC)CC)C(=S)N(CC)CC,Thioperoxydicarbonic diamide (((H2N)C(S))2S2) tetraethyl-,DSSTox2DMolFile,6.3930001,97-77-8,44.735859,0,0,1,3,2,0,0,0,36,0,2,16,10,56.459457,1.5683182,0,0,10,0,0,20,0,2,0,0,4,3.9460464,-2.6021349,0.0027175478,0.042751018,2.4936855,-2.6454418,0.123,0.21823746,2.5049956,-2.3048589,0.1057,0.44460449,2.8242242,30.38414,7,0.46666667,0,35,2,15,4,9,0.60000002,33,0,12.552042,13.621834,7.8284273,7.9831276,7.5992842,8.4900417,2.8284271,2.8284271,0,0,0.89546567,9,0,-0.84630919,-0.24172267,-0.11724898,2.3062265,-0.95778346,-0.10039216,0.048683427,2.3888304,-0.51822865,-0.054299999,0.20964617,2.6512427,6.6634164,3.9018738,3.9018738,3.0013111,3.0013111,-4.209239,0,2.5648642,7.9871688,0,14,14,1,0,16,9.0740738,5.7777777,19.699959,11.330126,7.2901154,13.950189,2,0,1,0,3.316,-6.1839399,8.1800175,0,1,0,1,0,7,0,0,0,0.61951035,-0.61951035,0.18679988,0.41486064,138.93715,81.198021,62.769024,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.1331996,0,0,0.86680043,0,326.37756,43.473358,0,0,282.90421,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,326.37756,0,0,0,326.37756,0,5,1,0,0,0,0.875,3.6212001,0,6.2486277,0,73.758316,0,0,0,0,0,284.05161,8.6224003,0,6.2486277,0,0,0,0,73.758316,284.05161,70.660004,0.521222,4.9068904,3.0567408,7.6862431,326.37756,308.65283,62.769024,0,0,0,242.30518,21.303349,62.769024,296.548,502,21,66 C(C)(C)c1ccccc1,Benzene (1-methylethyl)-,DSSTox2DMolFile,3.684,98-82-8,23.841516,1,1,0,0,0,0,6,0,21,0,0,9,9,20.689791,0.98522812,0,0,9,0,0,12,0,0,0,0,0,2.2770474,-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=[N+]([O-])c1ccccc1,Benzene nitro-,DSSTox2DMolFile,3.6589999,98-95-3,16.597965,1,1,0,0,0,0,6,0,14,0,0,9,7,24.183554,1.7273967,0,0,6,0,0,5,0,1,2,0,0,2.2906082,-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=[N+]([O-])c1cc(C)ccc1,Benzene 1-methyl-3-nitro-,DSSTox2DMolFile,4.0770001,99-08-1,19.691551,1,1,0,0,0,0,6,0,17,0,0,10,8,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3725212,-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+](=O)[O-])ccc1,Benzene 1 3-dinitro-,DSSTox2DMolFile,3.592,99-65-0,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.4419808,-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 C(C)(C)C1=CC=C(C)CC1,1 3-Cyclohexadiene 1-methyl-4-(1-methylethyl)-,DougDB3DMolFile,4.8670001,99-86-5,28.268688,0,0,1,1,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.289232,-2.6343238,-0.0032634628,0.031314638,2.572448,-2.4877262,0.123,0.13573708,2.7237682,-2.3615754,0.1057,0.2034784,2.851917,17.491312,1,0.1,0,26,2,10,2,1,0.1,24,0,7.5604777,7.1462646,7.1462646,7.5604777,4.6983771,4.0611663,4.0611663,4.6983771,0,0,0.6482805,6,0,-0.79040128,-0.21563447,-0.12868536,2.4069037,-0.67153913,-0.081401348,-0.037,2.5575812,-0.5235489,-0.054299999,-0.014619872,2.6659327,0,1.4248861,1.4248861,3.9413462,3.9413462,-4.3316345,0,1.6026107,4.4193792,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.8171058,2.807452,1.8497888,1.9138697,0,0,1,0,4.0440001,-2.8329999,4.5085649,0,1,6,1,1,1,0,0,0,0.10610384,-0.10610384,0.24846195,0.41698912,122.05088,0,0,0,0,0,0,36.034069,0,0,0,0,0,0,1,0.22794117,0,0,0.77205884,0,158.08495,36.034069,0,0,122.05088,0,0.5,1,0,0,0,0,1,0,0,0,1,0,158.08495,0,0,0,158.08495,0,3,0,1,0,0,0,3.3089001,0,0,0,0,4.4107962,6.37115,0,35.286369,37.736813,99.978043,4.5911999,0,0,4.4107962,6.37115,0,73.023178,0,99.978043,0,0.72192812,4.321928,2.3442218,6.3056221,158.08495,185.27473,0,0,0,0,158.08495,0,0,136.23799,120,11,46 O=[N+]([O-])c1ccc(C)cc1,Benzene 1-methyl-4-nitro-,DSSTox2DMolFile,4.0599999,99-99-0,19.691551,1,1,0,0,0,0,6,0,17,0,0,10,8,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3101141,-2.261477,-0.50806129,0.49553996,2.263509,-2.1242058,-0.34755325,0.60826105,2.4003286,-1.9903004,-0.29800799,0.6817739,2.5343034,8.9084492,1,0.1,6,17,1,10,1,1,0.1,10,0,7.5604777,5.5731111,4.309401,4.9831276,4.6983771,2.9101224,2.3213673,3.2103434,0,0,0.83095485,6,0,-0.75640368,-0.40158829,0.021802187,2.0654914,-0.80913919,-0.21807425,0.11733149,2.1955597,-0.4924292,-0.16213821,0.18760051,2.3211863,2.9085493,2.7447095,2.7447095,2.3102033,2.3102033,-2.2981336,0,4.2505288,3.7642231,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.5139828,2.2070715,1.420032,1.2169753,3,0,1,0,2.1389999,-2.64903,3.7593644,1,1,6,1,1,1,0,0,0,0.53804386,-0.53804386,0.535299,0.480068,61.02544,35.645023,0,0,0,6.6995511,0,2.2085397,0,0,0,0,33.931049,0,0.70876127,0.25904733,0.24321657,0.29123873,0.74095267,0.048022151,98.878998,36.139587,33.931049,40.6306,103.37001,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,139.5096,0,0,0,139.5096,0,3,1,1,0,0,0,1.9032201,0,7.0856161,0,50.935009,3.185575,0,0,70.572739,0,36.082764,3.78334,7.0856161,0,50.935009,3.185575,2.7567475,70.572739,0,33.326015,45.82,0.72192812,4.321928,2.3442218,6.3056221,139.5096,156.5452,0,0,0,0,105.57855,33.931049,0,137.138,120,11,46 Clc1ccc([N+](=O)[O-])cc1,Benzene 1-chloro-4-nitro-,DSSTox2DMolFile,4.3099999,100-00-5,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.3101141,-2.1013751,-0.60203868,0.65936297,2.2010074,-1.991564,-0.43733087,0.83142531,2.3474009,-1.8458022,-0.41258562,0.86692184,2.456687,6.0488281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,5.7070045,3.309401,3.9831276,4.6983771,2.9770691,1.8213673,2.6329932,0,0,0.97833025,6,0,-0.69738764,-0.40046841,0.065739997,1.9552151,-0.80909842,-0.21807425,0.26785186,2.112762,-0.49103999,-0.16640767,0.31086391,2.2195392,3.187216,2.3899112,2.3899112,2.5172529,2.5172529,-2.6348166,0,4.4849114,3.7459338,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.4872184,2.6544197,1.7396255,1.72198,3,0,1,0,2.4330001,-2.9094,3.7758367,1,1,6,1,1,1,0,0,0,0.59883451,-0.59883451,0.48108217,0.43133393,31.616989,40.164768,0,0,0,6.6995511,0,0,29.581947,0,0,0,33.931049,0,0.71385753,0.44729257,0.23896062,0.28614247,0.55270743,0.04718183,101.36371,63.512997,33.931049,40.6306,78.481308,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,141.99431,0,0,0,141.99431,0,3,1,1,0,0,1,2.2481999,0,7.0856161,0,50.935009,0,0,3.5006065,70.572739,0,41.905392,3.8106401,7.0856161,0,50.935009,3.5006065,2.7567475,70.572739,0,39.148643,45.82,0.72192812,4.321928,2.3442218,6.3056221,141.99431,156.92451,0,0,0,0,108.06326,33.931049,0,157.556,120,11,46 O=[N+]([O-])c1ccc(O)cc1,Phenol 4-nitro-,DSSTox2DMolFile,4.072,100-02-7,17.399965,1,1,0,0,1,0,6,0,15,1,2,10,7,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.3101141,-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 C(C)c1ccccc1,Benzene ethyl-,DSSTox2DMolFile,3.7609999,100-41-4,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.1889248,-2.4210234,-0.56083262,0.61918598,2.363462,-2.3119445,-0.45696783,0.72049081,2.4797442,-2.1584389,-0.42663133,0.76005852,2.6375887,10.93207,1,0.125,6,18,0,8,2,1,0.125,12,0,5.8199911,5.0938582,5.0938582,5.8199911,3.9318516,2.9713438,2.9713438,3.9318516,0,0,0.6482805,5,0,-0.77496159,-0.35542408,0.065565541,2.0728688,-0.69177663,-0.23569293,0.14701393,2.2196658,-0.51285899,-0.19210148,0.16934222,2.3577216,0,1.4639593,1.4639593,2.8601224,2.8601224,-3.1685898,0,3.0649538,3.5371265,0,14,14,1,0,6.125,3.1111112,1.8,4.3645353,2.0924079,1.1498824,1.1415485,0,0,1,0,3.0208001,-2.3740201,3.6552184,0,1,6,1,1,1,0,0,0,0.031385623,-0.031385623,0.83999729,0.70692849,45.216946,0,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.64246321,0,0,0.35753676,0,126.46796,81.251015,0,0,45.216946,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,1,2.24897,0,0,0,0,3.185575,18.868406,0,88.215919,0,33.326015,3.582,0,0,0,3.185575,0,107.08433,0,33.326015,0,0.8112781,4,2.0596514,5.6422834,126.46796,148.21979,0,0,0,0,126.46796,0,0,106.168,64,7,34 C(=C)c1ccccc1,Benzene ethenyl-,DSSTox2DMolFile,3.451,100-42-5,19.414345,1,1,0,0,0,0,6,0,16,0,0,8,8,16,1,0,0,8,0,0,8,0,0,0,0,0,2.199559,-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 O=Cc1ccccc1,Benzaldehyde,DSSTox2DMolFile,3.9760001,100-52-7,17.122759,1,1,0,0,1,0,6,0,14,0,1,8,6,18.14171,1.2958364,0,0,7,0,0,6,0,0,1,0,0,2.199559,-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(C)c1ccccc1,Benzenamine N-methyl-,DSSTox2DMolFile,5.7909999,100-61-8,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-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 Clc1c(Cl)ccc(NC(=O)Nc2ccc(Cl)cc2)c1,Urea N-(4-chlorophenyl)-N'-(3 4-dichlorophenyl)-,DSSTox2DMolFile,7.4780002,101-20-2,38.423138,0,0,2,2,1,0,12,0,28,2,3,19,15,51.216007,1.8291432,0,0,13,3,0,9,0,2,1,0,0,1.6860517,-2.3088927,-0.64132714,0.69248092,2.2498152,-2.4018893,-0.46938497,0.87360591,2.3938332,-1.935581,-0.44238374,0.88926202,2.6111548,13.376863,2,0.1,12,29,1,20,1,4,0.2,16,0,13.828063,11.85138,7.0414519,8.4138489,9.0417137,6.4643655,3.559401,5.0993195,0,0,0.95348173,12,0,-0.79772407,-0.40063623,0.0834295,2.2207644,-1.0358316,-0.26386139,0.33220395,2.388773,-0.39091367,-0.21200487,0.34548688,2.550899,2.8656933,7.1771679,2.0850801,4.902698,4.902698,-5.2749228,0,8.4605932,7.7422137,0,14,14,1,0,15.39,7.1358023,4.7950053,13.386291,6.1556921,4.1098294,4.3369412,3,2,1,1,4.3060002,-5.4549198,7.8408375,0,1,12,1,2,2,1,0,0,0.86918807,-0.86918807,0.42422703,0.27911678,110.65946,26.958342,0,0,0,0,17.440542,0,88.745842,0,11.365152,13.566921,0,0,0.88461751,0.42300922,0.050484147,0.11538251,0.57699078,0.064898357,237.72879,113.67792,13.566921,31.007463,155.05835,17.440542,0.5,1,0,0,0,0,1,0,0,0,1,0,268.73627,0,0,0,268.73627,0,6,0,2,0,0,0.47368422,5.2908001,0,40.851456,0,0,0,0,10.50182,123.50229,0,146.82164,8.0555401,23.862217,0,0,10.50182,41.534996,123.50229,4.8299561,117.44593,41.130001,0.5023343,5.321928,3.3229914,8.1599836,268.73627,321.46918,13.566921,0,0,11.365152,226.36365,17.440542,24.932074,315.58701,802,25,94 Brc1ccc(Oc2ccccc2)cc1,Ether p-bromophenyl phenyl (8CI),DSSTox2DMolFile,6.118,101-55-3,30.973137,0,0,1,1,0,0,12,0,23,0,0,14,13,32.49305,1.4127413,0,1,12,0,0,9,0,0,1,0,0,1.7021753,-2.2199724,-0.64266145,0.70411414,2.169755,-2.0188973,-0.53807992,0.80591482,2.4077237,-1.8905712,-0.49986199,0.85961932,2.5036402,13.044863,2,0.13333334,12,24,0,15,1,2,0.13333334,12,0,9.8031187,9.0683613,6.6961522,8.0960121,6.8433366,5.1222796,3.7320509,5.4494896,0,0,0.93422425,9,0,-0.75942349,-0.38131097,0.075869456,2.1314182,-0.70187694,-0.26386139,0.16550916,2.3581872,-0.40541181,-0.21605732,0.20224032,2.4496727,1.0732181,2.9736156,2.9736156,4.2498569,4.2498569,-4.129396,0,6.6038532,5.9306068,0,14,14,1,0,10.515555,5.1855955,3.2727273,8.7726383,4.2607226,2.6577904,2.6698413,1,0,1,0,4.3140001,-4.2579799,6.1596475,0,1,12,1,2,2,0,0,0,0.35578316,-0.35578316,0.28082013,0.86228341,144.52866,16.917038,0,0,0,0,0,43.624847,0,0,0,0,0,2.503756,0.98793805,0.22222695,0.012061975,0.012061975,0.77777302,0,205.07054,46.128605,2.503756,2.503756,161.44569,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,207.57431,0,0,0,207.57431,0,5,0,2,0,0,1,4.2413998,10.999887,0,0,0,0,3.0551045,0,158.78867,0,56.440948,6.0658002,0,10.999887,3.0551045,10.486856,0,158.78867,0,45.954094,9.2299995,0.61744827,4.9068904,2.9010313,7.2713346,207.57431,256.93509,0,0,0,0,205.07054,2.503756,0,249.10699,329,16,68 O(c1ccccc1)c1ccccc1,Benzene 1 1'-oxybis-,DSSTox2DMolFile,5.4050002,101-84-8,28.58993,0,0,1,1,0,0,12,0,23,0,0,13,12,27.803095,1.2088301,0,0,12,0,0,10,0,0,1,0,0,1.7073818,-2.2237046,-0.64360768,0.70236534,2.1655457,-2.0246284,-0.53807992,0.80591482,2.3962119,-1.8951912,-0.49986199,0.85431087,2.4930067,12.84807,2,0.14285715,12,24,0,14,0,2,0.14285715,12,0,8.9328747,7.1817508,6.7735028,8.2257681,6.4494896,4.2296157,3.8213673,5.6329932,0,0,0.71170378,8,0,-0.75963724,-0.38246748,0.076982908,2.1279159,-0.70189881,-0.26386139,0.16445385,2.3400276,-0.4054406,-0.21605732,0.19305076,2.4334874,0.75922018,2.9427106,2.9427106,3.4362104,3.4362104,-3.3073194,0,6.4937754,5.315834,0,14,14,1,0,9.5510206,5.0242214,3,6.3616672,3.2191904,1.8591969,1.5753398,1,0,1,0,3.516,-3.1675899,5.4218884,0,1,12,1,2,2,0,0,0,0.30678633,-0.30678633,0.32556853,1,158.08495,16.917038,0,0,0,0,0,0,0,0,0,0,0,2.503756,0.9858948,0.014105212,0.014105212,0.014105212,0.9858948,0,175.00198,2.503756,2.503756,2.503756,175.00198,0,0.5,1,0,0,0,0,1,0,0,0,1,0,177.50574,0,0,0,177.50574,0,4,0,2,0,0,1,3.4789,10.999887,0,0,0,0,0,0,176.43184,0,10.486856,5.2958002,0,10.999887,0,10.486856,0,176.43184,0,0,9.2299995,0.64772749,4.8073549,2.7657692,7.0620117,177.50574,224.99669,0,0,0,0,175.00198,2.503756,0,170.211,264,14,62 S=C(Nc1ccccc1)Nc1ccccc1,Thiourea N N'-diphenyl-,DSSTox2DMolFile,3.5320001,102-08-9,35.981518,0,0,1,1,1,0,12,0,28,2,3,16,12,41.480671,1.4814526,0,0,13,0,0,12,0,2,0,0,1,1.6495332,-2.3421545,-0.64622754,0.700086,2.2076597,-2.4005387,-0.53807992,0.80591482,2.3535929,-1.9360482,-0.49986199,0.85431087,2.6162405,15.578484,2,0.11764706,12,29,1,17,0,4,0.23529412,16,0,11.217332,9.4982471,7.2735028,8.8031187,7.8433366,5.4337397,3.8213673,5.6329932,0,0,0.77743524,10,0,-0.82458627,-0.38592049,0.080885373,2.1934309,-1.0349711,-0.26386139,0.16445385,2.3505347,-0.4023127,-0.21605732,0.19305076,2.548418,1.7197399,6.167016,2.028847,3.7318234,3.7318234,-4.0227885,0,7.7975006,6.9104295,0,14,14,1,0,12.456747,6.6666665,4.4236112,8.7913103,4.5844479,2.9829457,2.5189567,2,2,1,0,3.1789999,-4.4686899,6.9909048,0,1,12,1,2,2,0,0,0,0.33538854,-0.33538854,0.3667475,0.5,171.25157,13.399102,31.384512,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.049978606,0,0,0.95002139,0,227.40033,11.365152,0,0,216.03519,0,0.5,1,0,0,0,0,1,0,0,0,1,0,227.40033,0,0,0,227.40033,0,5,0,2,0,0,0.9375,3.4955001,0,36.306023,0,0,0,0,0,176.43184,0,50.705524,7.27284,0,0,0,0,41.534996,176.43184,0.28452146,45.192028,56.150002,0.56510133,5.0874629,3.0991461,7.6642308,227.40033,278.12347,31.384512,0,0,11.365152,171.48405,13.166624,42.749664,228.319,495,18,76 N(CC)c1ccccc1,Benzenamine N-ethyl-,DSSTox2DMolFile,5.46,103-69-5,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.1212187,-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,6.131,103-72-0,19.653965,1,1,0,0,2,0,6,0,14,0,2,9,6,22.041843,1.5744175,0,0,7,0,0,5,0,1,0,0,1,2.1386766,-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 S=C(Nc1ccccc1)N,Urea 1-phenyl-2-thio-,DSSTox2DMolFile,3.4119999,103-85-5,22.754345,1,1,0,0,1,0,6,0,18,2,3,10,6,29.407166,1.6337314,0,0,7,0,0,8,0,2,0,0,1,2.1712205,-2.2987535,-0.56253225,0.62919271,2.1646633,-2.5322509,-0.45774022,0.81331545,2.3280268,-1.9037235,-0.42575154,0.89642483,2.5585587,9.8856564,1,0.1,6,18,1,10,0,2,0.2,11,0,7.3973413,6.1888466,3.8867514,4.6902347,4.7876935,3.3117311,1.9106836,2.8164966,0,0,0.83615941,6,0,-0.83320302,-0.37299341,0.10157731,1.9880739,-1.3704867,-0.3023006,0.21236457,2.1413429,-0.42535129,-0.19081055,0.27240035,2.3365507,2.6821852,6.0836082,0.98907661,1.3966652,1.3966652,-1.9187051,0,4.5169034,4.4229503,0,14,14,1,0,8.1000004,4,3.1111112,5.97051,2.8355625,2.1354237,1.6929754,2,3,1,0,1.125,-2.5692501,4.4571948,0,1,6,1,1,1,0,0,0,0.26709297,-0.26709297,0.4645043,0.6234737,79.042473,19.866175,31.384512,0,0,0,0,0,0,17.742489,5.6825762,0,0,0,1,0.15238965,0,0,0.84761035,0,153.71823,23.425066,0,0,130.29317,0,0.5,1,0,0,0,0,1,0,0,0,1,0,153.71823,0,0,0,153.71823,0,3,0,1,0,0,0.89999998,1.3421,32.897186,18.295273,0,0,0,0,0,88.215919,0,47.948776,4.6851101,0,0,0,0,53.664684,88.215919,0.28452146,45.192028,70.139999,0.72192812,4.321928,2.4245358,6.2958374,153.71823,172.40373,31.384512,0,0,23.425066,85.742027,13.166624,54.809578,152.22099,126,9,44 O(C)c1ccc(N)cc1,Benzenamine 4-methoxy-,DSSTox2DMolFile,5.572,104-94-9,20.223137,1,1,0,0,1,0,6,0,18,1,2,9,7,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.2327912,-2.2718971,-0.58486199,0.53649372,2.1982162,-2.3302269,-0.5147444,0.65579599,2.3699069,-1.9697737,-0.38545477,0.72960126,2.5155394,11.094863,1,0.11111111,6,18,0,9,1,1,0.11111111,12,0,6.6902347,5.2949996,4.309401,4.9831276,4.3256984,2.7224147,1.8213673,2.6329932,0,0,0.75950432,6,0,-0.81330276,-0.40147096,0.0039917468,2.0058911,-1.3342599,-0.28459096,0.13020052,2.179646,-0.48341721,-0.20136164,0.14143293,2.3071244,2.0459719,4.5906334,2.0714846,1.0639397,1.0639397,-1.2598051,0,3.4775436,3.6501675,0,14,14,1,0,7.1111112,3.2396693,2,4.9395695,2.1326251,1.24856,1.1704721,2,2,1,0,1.1900001,-1.15614,3.6916363,1,1,6,1,1,1,0,0,0,0.42808035,-0.42808035,0.42316025,0.76547301,63.233978,15.158071,0,35.658428,0,0,0,0,0,17.742489,0,0,0,2.503756,0.98135656,0.15075755,0.018643463,0.018643463,0.84924245,0,131.79297,20.246246,2.503756,2.503756,114.05048,0,0.5,1,0,0,0,0,1,0,0,0,1,0,134.29672,0,0,0,134.29672,0,3,0,1,0,0,1,1.2774,43.897076,0,0,0,0,35.383869,0,70.572739,0,8.0001755,3.7406399,0,10.999887,0,5.2434282,2.7567475,103.46992,0,35.383869,35.25,0.7642045,4.1699252,2.2501361,5.9860415,134.29672,150.20718,2.503756,0,0,17.742489,114.05048,0,20.246246,123.155,90,9,40 S=C(NCC)NCC,Urea 1 3-diethyl-2-thio-,DSSTox2DMolFile,2.836,105-55-5,21.901516,1,1,0,0,1,0,0,0,20,2,3,8,4,29.809372,1.4904686,0,0,5,0,0,12,0,2,0,0,1,2.954385,-2.5321248,-0.18825284,0.32180902,2.4110572,-2.7184658,-0.081850238,0.5072217,2.3712599,-2.2286723,0.041859325,0.5835073,2.7152061,15.578484,2,0.2857143,0,19,1,7,2,4,0.5714286,18,0,6.4057775,6.1389585,3.9142137,3.9915638,3.8080604,3.2336929,1.4142135,1.4142135,0,0,0.82344908,6,0,-0.84955418,-0.25069812,0.031170173,2.0100422,-1.1859555,-0.23138466,0.12759809,1.9856541,-0.51589173,-0.054299999,0.15832165,2.301338,3.9318099,4.5964398,2.0449185,0.43677017,0.43677017,-0.99997169,0,1.2359101,3.75296,0,14,14,1,0,8,5.1428571,5,7.612144,4.854528,4.6867518,4.6191707,2,2,1,0,0.391,-1.47539,3.8306577,0,1,0,1,0,2,0,0,0,0.38693458,-0.38693458,0.31603757,0.5,71.983521,40.59901,31.384512,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.07316675,0,0,0.92683327,0,155.3322,11.365152,0,0,143.96704,0,0.5,1,0,0,0,0,1,0,0,0,1,0,155.3322,0,0,0,155.3322,0,3,1,0,0,0,0.875,0.4903,36.0215,0.28452146,0,36.879158,0,0,0,0,0,111.84406,3.99524,0,0,36.0215,0,0,0,37.163677,111.84406,56.150002,0.75787848,3.8073549,2.3636982,5.61204,155.3322,145.89244,31.384512,0,0,11.365152,99.415909,13.166624,42.749664,132.231,75,6,28 Oc1c(C)cc(C)cc1,Phenol 2 4-dimethyl-,DSSTox2DMolFile,4.7649999,105-67-9,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4091668,-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 Brc1ccc(O)cc1,Phenol 4-bromo-,NIST2DMolFile,4.4640002,106-41-2,17.745964,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,1,6,0,0,5,0,0,1,0,0,2.2646422,-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,3.517,106-42-3,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.2646422,-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,3.71,106-44-5,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.2646422,-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,4.1300001,106-46-7,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.2646422,-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 Clc1ccc(N)cc1,Benzenamine 4-chloro-,DSSTox2DMolFile,6.4070001,106-47-8,17.840757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.2646422,-2.2104795,-0.61183769,0.65238082,2.1332836,-2.3240738,-0.43730956,0.84399366,2.3340938,-1.8568128,-0.41289493,0.86714721,2.4859781,6.319242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.0206447,3.309401,3.9831276,3.7876937,2.6769891,1.8213673,2.6329932,0,0,0.8685075,5,0,-0.81276596,-0.37719342,0.061107501,1.8956436,-1.3342489,-0.2060571,0.28745154,2.0963948,-0.40626591,-0.16641596,0.30293822,2.2244127,1.3489729,3.114677,0.73509586,1.8522346,1.8522346,-1.8654102,0,3.5094683,3.424597,0,14,14,1,0,6.125,2.52,1.8,4.9640274,1.9722414,1.3659465,1.2237825,1,2,1,0,1.826,-1.84005,3.5084054,1,1,6,1,1,0,0,0,0,0.182641,-0.182641,0.38374186,0.549698,63.233978,11.219297,0,0,0,0,0,0,29.581947,17.742489,0,0,0,0,1,0.38861328,0,0,0.61138672,0,121.77771,47.324436,0,0,74.453278,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,121.77771,0,0,0,121.77771,0,3,0,1,0,0,1,1.9222,32.897186,0,0,0,0,0,3.5006065,70.572739,0,41.905392,3.5864401,0,0,0,3.5006065,2.7567475,103.46992,0,39.148643,26.02,0.8112781,4,1.9905418,5.649457,121.77771,139.92509,0,0,0,17.742489,104.03522,0,17.742489,127.574,62,7,36 ClCC1OC1,Propane 1-chloro-2 3-epoxy-,DSSTox2DMolFile,3.5999999,106-89-8,11.595965,1,1,0,0,1,0,0,0,10,0,1,5,4,16.854753,1.6854753,0,0,3,1,0,5,0,0,1,0,0,1.9989395,-2.2203004,-0.097391814,0.058602318,2.6645091,-2.3629324,0.048131783,0.4746789,2.5475848,-2.0186152,0.1057,0.41897619,2.8863688,7.8020349,1,0.2,0,10,0,5,2,1,0.2,10,0,3.6986706,3.5337055,1.9915638,1.9915638,2.4318516,2.1426578,0.81649661,0.81649661,1,1,1.0274149,3,0,-0.7218532,-0.27465948,-0.10139768,1.7863575,-0.86603171,-0.16969201,0.1615587,1.7613688,-0.46770412,-0.085796334,0.19919351,2.0025978,1.6775481,2.1874473,2.1874473,0.44149783,0.44149783,-0.57444835,0,0,1.9478799,0,14,14,1,0,3.2,1,0.32653061,4.3330374,1.4782542,0.54846984,1.2810661,1,0,1,0,0.53100002,-0.6473,2.1061442,1,1,3,1,1,1,0,0,0,0.46071318,-0.46071318,0.375202,0.75915581,0,0,18.119701,30.516994,0,0,0,0,0,29.581947,0,0,0,2.503756,0.96898311,0.39748204,0.031016869,0.031016869,0.60251796,0,78.218643,32.085705,2.503756,2.503756,48.636696,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.722397,0,0,0,80.722397,0,2,1,1,0,0,1,0.62400001,0,0,17.468536,40.109695,0,0,0,0,0,39.148643,2.046,10.999887,0,0,6.4686494,0,0,40.109695,39.148643,12.53,0.9709506,3.321928,1.4854753,4.1751232,80.722397,85.150597,2.503756,0,0,0,78.218643,0,2.503756,92.525002,17,2,22 SCCC,1-Propanethiol,DSSTox2DMolFile,6.1040001,107-03-9,13.514344,1,1,0,0,0,0,0,0,12,0,0,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,0,0,1,1.9747449,-2.4953194,-0.2207391,0.27099609,2.4385378,-2.3918676,-0.15331565,0.35489389,2.5650268,-2.231797,-0.085108981,0.38624918,2.722544,11.025656,1,0.33333334,0,11,0,3,3,1,0.33333334,11,0,3.4142137,3.7558544,2.4142137,2.4142137,1.9142135,2.1557901,1.2071068,1.2071068,0,0,0.81039387,3,0,-0.7824589,-0.23144639,-0.030583115,1.8031977,-0.75935882,-0.14910126,0.056890402,1.9436255,-0.5186646,-0.067091793,0.063848034,2.0708451,1.3599954,0.67841148,0.37129083,1.0434583,1.0438356,-0.96699703,0,0,2.184211,-0.0010190753,9.9913511,14,1.0080712,0.00060784654,4,3,4,6.125,5.4687495,9.374999,8.3740225,0,0,1,0,1.696,-1.10798,2.3405867,0,1,0,1,0,1,0,0,0,0.082148641,-0.082148641,0.83592302,1,45.216946,17.784555,0,0,0,0,0,0,31.384512,0,0,0,0,0,1,0.33251232,0,0,0.66748768,0,94.386009,31.384512,0,0,63.001499,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,94.386009,0,0,0,94.386009,0,2,1,0,0,0,1,1.3262,0,0,0,17.233564,0,0,0,0,64.975517,33.326015,2.4145,0,0,0,0,0,18.868406,17.233564,79.433128,38.799999,0.95443398,2.5849626,1.4591479,3.4464393,94.386009,84.031982,0,0,0,0,63.001499,31.384512,0,76.163002,10,1,10 ClCCCl,Ethane 1 2-dichloro-,DSSTox2DMolFile,2.527,107-06-2,10.547172,1,1,0,0,0,0,0,0,8,0,0,4,4,12,1.5,0,0,2,2,0,4,0,0,0,0,0,1.9747449,-2.2853065,-0.068550363,0.044100881,2.3225195,-2.3438981,0.123,0.49084327,2.3200788,-2.0385478,0.1057,0.42772168,2.5831308,5.2128282,1,0.33333334,0,7,0,3,3,1,0.33333334,7,0,3.4142137,3.6820004,1.4142135,1.4142135,1.9142135,2.1035674,0.5,0.5,0,0,1.1456032,3,0,-0.70924211,-0.22804688,-0.11589912,1.5416476,-0.84669948,-0.037,0.29079327,1.6571717,-0.47481084,-0.054299999,0.2615588,1.8157887,0.69546121,1.3207905,1.3207905,1.669735,1.669735,-1.2470412,0,0,1.8878529,0,14,14,1,0,4,3,4,8.3510389,8.2913504,16.208656,17.310347,0,0,1,0,1.398,-1.1210999,2.1143103,1,1,0,1,0,1,0,0,0,0.22465016,-0.22465016,0.5,0.5,0,0,36.239403,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.6201452,0,0,0.37985483,0,95.403297,59.163895,0,0,36.239403,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,95.403297,0,0,0,95.403297,0,2,1,0,0,0,1,1.464,0,0,0,38.366875,0,0,0,0,0,78.297287,2.1440001,0,0,0,0,0,0,38.366875,78.297287,0,0.95443398,2.5849626,1.4591479,3.4464393,95.403297,82.862892,0,0,0,0,95.403297,0,0,98.959999,10,1,10 ClCCO,Ethanol 2-chloro-,DSSTox2DMolFile,2.582,107-07-3,9.8359652,1,1,0,0,1,0,0,0,9,1,2,4,3,14.919684,1.6577427,0,0,2,1,0,5,0,0,1,0,0,1.9747449,-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 NCC=C,2-Propen-1-amine,DSSTox2DMolFile,3.128,107-11-9,11.047551,1,1,0,0,1,0,0,0,11,1,2,4,3,13.647376,1.2406706,0,0,3,0,0,7,0,1,0,0,0,2.0979197,-2.3372314,-0.4249641,0.5119974,2.2256355,-2.5858843,-0.34302884,0.59290427,2.1763427,-2.0401936,-0.31594577,0.60177386,2.5158608,6.9924488,1,0.33333334,0,10,1,3,2,1,0.33333334,9,0,3.4142137,2.5689142,1.9915638,2.4142137,1.9142135,1.2247449,0.81649661,1.2071068,0,0,0.68146282,3,0,-0.83480352,-0.29776362,0.060268302,1.648194,-1.3631866,-0.1987399,0.14791417,1.6695703,-0.48673493,-0.16309564,0.13301967,1.9100072,2.0502975,1.5051906,0.7102589,-2.3644259,0.40655723,-0.27300525,0,0.69314706,1.7881569,0.99831456,14,4.2274489,1.0125246,3.8069422,4,3,4,3.1198249,2.0739059,2.2404239,1.6175559,1,2,1,0,0.035999998,0.22187001,1.8732376,0,1,0,1,0,1,0,0,0,0.13535284,-0.13535284,1,0.93257231,0,0,20.299505,0,0,0,0,45.216946,0,17.742489,0,0,0,0,1,0.75618827,0,0,0.24381173,0,83.258942,62.959435,0,0,20.299505,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,83.258942,0,0,0,83.258942,0,2,0,0,0,0,1,0.1311,32.897186,0,0,18.439579,0,0,0,17.643185,0,32.100792,1.92514,0,0,0,0,32.897186,17.643185,18.439579,32.100792,26.02,0.95443398,2.5849626,1.4591479,3.4464393,83.258942,73.430267,0,0,0,0,65.516449,0,17.742489,57.096001,10,1,10 NCCN,1 2-Ethanediamine,DSSTox2DMolFile,3.3559999,107-15-3,11.054344,1,1,0,0,2,0,0,0,12,2,4,4,2,15.01955,1.2516291,0,0,2,0,0,8,0,2,0,0,0,1.9747449,-2.4956565,-0.23638114,0.36171383,2.3966014,-2.7921665,-0.19440025,0.42271596,2.2065239,-2.2181609,-0.16199611,0.39201471,2.6616845,7.4256558,1,0.33333334,0,11,0,3,3,1,0.33333334,11,0,3.4142137,2.5689142,1.4142135,1.4142135,1.9142135,1.3164966,0.5,0.5,0,0,0.80356693,3,0,-0.84237975,-0.22351024,0.037276167,1.7676878,-1.3658445,-0.19558221,0.11762886,1.6380869,-0.50897694,-0.13577752,0.058309585,1.9945105,4.105298,2.0891917,0.50176054,-3.8987231,-0.52254945,0.3264215,0,0,1.7424635,1.2675357,14,3.7536595,1.7944998,4.6426029,4,3,4,4,3,4,3,2,4,1,0,-1.5420001,1.02674,1.7117417,0,1,0,1,0,1,0,0,0,0.25949752,-0.25949752,0.5,0.5,0,0,40.59901,0,0,0,0,0,0,35.484978,0,0,0,0,1,0.46639219,0,0,0.53360784,0,76.083992,35.484978,0,0,40.59901,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,76.083992,0,0,0,76.083992,0,2,0,0,0,0,1,-1.0962,65.794373,0,0,36.879158,0,0,0,0,0,0,1.8108799,0,0,0,0,65.794373,0,36.879158,0,52.040001,0.95443398,2.5849626,1.4591479,3.4464393,76.083992,64.756271,0,0,0,0,40.59901,0,35.484978,60.099998,10,1,10 OCCO,Ethylene glycol,DSSTox2DMolFile,0.117,107-21-1,9.1247578,1,1,0,0,2,0,0,0,10,2,4,4,2,13.709506,1.3709506,0,0,2,0,0,6,0,0,2,0,0,1.9747449,-2.3786757,-0.65052992,0.73472339,2.3682199,-2.5199423,-0.77192611,0.5608682,2.2227862,-2.1603873,-0.55022359,0.80959857,2.5690897,6.5592418,1,0.33333334,0,9,0,3,3,1,0.33333334,9,0,3.4142137,2.3086407,1.4142135,1.4142135,1.9142135,1.1324556,0.5,0.5,0,0,0.94611794,3,0,-0.79919016,-0.38546661,0.19574647,1.6552707,-0.92227626,-0.52242559,-0.0022522327,1.5435183,-0.51986909,-0.26009667,0.22996436,1.8353372,2.5924561,4.0274739,1.5413728,-0.50321496,-0.50321496,0.56782758,0,0,1.4387957,0,14,14,1,0,4,3,4,4,3,4,3,2,2,1,0,-1.098,0.81454003,1.4794291,0,1,0,1,0,1,0,0,0,0.43497437,-0.43497437,0.5,0.5,0,0,0,0,44.116947,0,0,0,0,0,0,27.133842,0,0,0,0.38082162,0.38082162,1,0.61917835,0.61917835,0,27.133842,27.133842,71.250793,44.116947,44.116947,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,71.250793,0,0,0,71.250793,0,2,0,0,0,0,1,-1.029,50.770454,0,0,41.852516,0,0,0,0,0,0,1.41716,0,50.770454,0,0,0,0,41.852516,0,40.459999,0.95443398,2.5849626,1.4591479,3.4464393,71.250793,59.210377,0,0,0,0,44.116947,0,27.133842,62.067997,10,1,10 O=C(O)CCC,Butanoic acid,DSSTox2DMolFile,3.1600001,107-92-6,13.978344,1,1,0,0,2,0,0,0,14,2,4,6,3,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.6925194,-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 N(C(C)C)C(C)C,2-Propanamine N-(1-methylethyl)-,DSSTox2DMolFile,2.3540001,108-18-9,21.661896,1,1,0,0,1,0,0,0,22,1,2,7,6,23.994362,1.0906528,0,0,6,0,0,15,0,1,0,0,0,2.9532232,-2.6779561,0.024457565,0.024457565,2.5783901,-2.7720659,0.123,0.123,2.5702412,-2.4015405,0.1057,0.1057,2.8486743,17.058105,2,0.33333334,0,21,0,6,4,2,0.33333334,21,0,5.8618073,5.6547008,5.1547008,5.1547008,3.1258976,2.8867514,2.309401,2.309401,0,0,0.65423918,4,0,-0.85179222,-0.13554244,-0.13554244,2.238821,-1.1526847,-0.037,-0.037,2.2617025,-0.52045286,-0.054299999,-0.054299999,2.4651122,2.1521907,1.1489648,0.87897301,-2.0131209,1.2025497,-1.014951,0,0,3.228075,0.9995147,14,3.686214,1.0041971,4.5491896,7,3.0612245,6,7,3.0612245,6,3.0612245,1,1,1,0,1.505,-0.66632003,3.2491381,0,1,0,1,0,2,0,0,0,0.22087547,-0.22087547,0.32967228,1,117.6338,13.399102,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.958435,0.041564979,0.041564979,0.041564979,0.958435,0,131.0329,5.6825762,5.6825762,5.6825762,131.0329,0,0.5,1,0,0,0,0,1,0,0,0,1,0,136.71547,0,0,0,136.71547,0,2,0,0,0,0,1,1.3928,18.01075,0,7.9639373,0,0,0,0,0,0,133.30406,3.34077,0,0,18.01075,7.9639373,0,0,0,133.30406,12.03,0.80309099,3.5849626,1.956067,5.2303886,136.71547,131.56198,0,0,0,0,131.0329,0,5.6825762,101.193,48,4,26 Cc1cc(C)ccc1,Benzene 1 3-dimethyl-,DSSTox2DMolFile,3.467,108-38-3,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.3050578,-2.3325312,-0.19631399,0.23302582,2.2681015,-2.1743319,-0.078829408,0.33554894,2.4265826,-2.0363185,-0.079113841,0.41633356,2.5755301,10.93207,0,0,6,18,0,8,1,0,0,12,0,5.9831276,5.309401,5.309401,5.9831276,3.7876937,2.8213673,2.8213673,3.7876937,0,0,0.6482805,4,0,-0.76646835,-0.28330657,-0.065014221,2.073765,-0.60650319,-0.15941934,0.025982227,2.2322659,-0.4846575,-0.10290321,0.050325282,2.366982,0,1.5035326,1.5035326,2.8493903,2.8493903,-3.1757865,0,3.0649538,3.5371265,0,14,14,1,0,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,0,0,1,0,2.8808,-2.33272,3.6256495,0,1,6,1,1,0,0,0,0,0.062032863,-0.062032863,0.5,0.35725874,58.816898,0,0,0,0,0,0,67.651054,0,0,0,0,0,0,1,0.53492647,0,0,0.46507353,0,126.46796,67.651054,0,0,58.816898,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,126.46796,0,0,0,126.46796,0,3,0,1,0,0,0,2.3034401,0,0,0,0,6.37115,0,0,70.572739,0,66.652031,3.5915999,0,0,0,6.37115,0,70.572739,0,66.652031,0,0.8112781,4,1.892153,5.6637831,126.46796,148.21979,0,0,0,0,126.46796,0,0,106.168,61,7,36 Oc1cc(C)ccc1,Phenol 3-methyl-,DSSTox2DMolFile,3.76,108-39-4,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3050578,-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(N)ccc1,Benzenamine 3-chloro-,DSSTox2DMolFile,6.1059999,108-42-9,17.840757,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.3050578,-2.2093868,-0.62121874,0.64575297,2.1341796,-2.323391,-0.41410151,0.89879453,2.3358271,-1.8559922,-0.39333308,0.91435325,2.4871807,6.319242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.0206447,3.309401,3.9831276,3.7876937,2.6769891,1.8213673,2.6329932,0,0,0.8685075,4,0,-0.81211811,-0.3842454,0.056281921,1.8960124,-1.3342338,-0.19351497,0.32369754,2.097697,-0.40624824,-0.15727587,0.33337432,2.2252753,1.2817072,3.1082101,0.56291771,1.8881701,1.8881701,-1.8870821,0,3.5278513,3.4270651,0,14,14,1,0,6.125,2.52,1.8,4.9640274,1.9722414,1.3659465,1.2237825,1,2,1,0,1.863,-1.84005,3.5084054,1,1,6,1,1,0,0,0,0,0.18258086,-0.18258086,0.38817909,0.54973215,63.233978,11.219297,0,0,0,0,0,0,29.581947,17.742489,0,0,0,0,1,0.38861328,0,0,0.61138672,0,121.77771,47.324436,0,0,74.453278,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,121.77771,0,0,0,121.77771,0,3,0,1,0,0,1,1.9222,32.897186,0,0,0,0,0,3.5006065,70.572739,0,41.905392,3.5864401,0,0,0,3.5006065,2.7567475,103.46992,0,39.148643,26.02,0.8112781,4,1.892153,5.6637831,121.77771,139.92509,0,0,0,17.742489,104.03522,0,17.742489,127.574,61,7,36 Nc1cc(C)ccc1,Benzenamine 3-methyl-,DSSTox2DMolFile,5.1669998,108-44-1,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.3050578,-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 BrC1CCCCC1,Cyclohexane bromo-,NIST2DMolFile,3.8900001,108-85-0,20.944723,1,1,0,0,0,0,0,0,18,0,0,7,7,21.495127,1.1941737,0,1,6,0,0,11,0,0,0,0,0,2.1229179,-2.7579234,-0.25742134,0.26501855,2.7070861,-2.6337349,-0.11465191,0.58746964,2.8460097,-2.4996767,-0.11481438,0.61437434,2.9751039,13.315277,0,0,0,18,0,7,1,0,0,18,0,5.112884,6.0768452,4.112884,4.112884,3.3938468,3.9503901,2.8164966,2.8164966,0,0,1.0619605,4,0,-0.79098761,-0.26042151,-0.040507462,2.299969,-0.7610321,-0.11939645,0.1736313,2.4505904,-0.52562183,-0.11314943,0.201695,2.5488222,0.35500655,0.96656346,0.96656346,2.2882209,2.2882209,-1.9209406,0,0,3.3263071,0,14,14,1,0,5.1428571,2.34375,1.5,7.2968383,3.5381751,2.4196968,3.6882131,0,0,1,0,3.029,-2.15521,3.5425441,1,1,6,1,1,2,0,0,0,0.081678867,-0.081678867,0.69948828,1,79.042473,2.2522078,0,0,0,0,0,0,43.624847,0,0,0,0,0,1,0.34922361,0,0,0.65077639,0,124.91953,43.624847,0,0,81.294678,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,124.91953,0,0,0,124.91953,0,3,1,1,0,0,1,2.714,0,0,4.2803254,0,0,0,0,0,94.342026,45.954094,3.5799999,0,0,0,4.2803254,0,94.342026,0,45.954094,0,0.86312056,3.8073549,1.7608353,5.2548308,124.91953,143.10324,0,0,0,0,124.91953,0,0,163.058,42,5,30 Cc1ccccc1,Benzene methyl-,DSSTox2DMolFile,2.9749999,108-88-3,17.654345,1,1,0,0,0,0,6,0,15,0,0,7,7,14.951875,0.99679166,0,0,7,0,0,8,0,0,0,0,0,2.2149367,-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 Clc1ccccc1,Benzene chloro-,DSSTox2DMolFile,3.937,108-90-7,16.073965,1,1,0,0,0,0,6,0,12,0,0,7,7,15.900134,1.3250113,0,0,6,1,0,5,0,0,0,0,0,2.2149367,-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,Phenol pure,DSSTox2DMolFile,3.8499999,108-95-2,15.362758,1,1,0,0,1,0,6,0,13,1,2,7,6,17.086166,1.3143204,0,0,6,0,0,6,0,0,1,0,0,2.2149367,-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 N(CC)CC,Ethanamine N-ethyl-,DSSTox2DMolFile,3.1159999,109-89-7,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.1906097,-2.5700223,0.02419265,0.042128142,2.4571717,-2.6950135,0.123,0.123,2.4276237,-2.2912982,0.1057,0.1057,2.7274051,12.685277,2,0.5,0,15,0,4,4,2,0.5,15,0,4.1213202,3.9142137,3.4142137,3.4142137,2.4142137,2.1213202,1.4142135,1.4142135,0,0,0.6565755,4,0,-0.85418075,-0.13580735,-0.11787186,1.9573853,-1.152323,-0.037,-0.037,1.9561789,-0.51639658,-0.054299999,-0.054299999,2.1832972,2.1326804,1.0406272,0.74716645,-2.5024748,0.68925273,-0.54189527,0,0,2.3193038,0.99944699,14,3.7429805,1.0047116,4.4713054,5,4,4,5,4,4,4,1,1,1,0,0.58099997,-0.0119,2.3930736,0,1,0,1,0,2,0,0,0,0.21804962,-0.21804962,0.40698567,1,58.816898,40.59901,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.94593096,0.054069057,0.054069057,0.054069057,0.94593096,0,99.415909,5.6825762,5.6825762,5.6825762,99.415909,0,0.5,1,0,0,0,0,1,0,0,0,1,0,105.09849,0,0,0,105.09849,0,2,0,0,0,0,1,0.61580002,18.01075,0,0,36.879158,0,0,0,0,0,66.652031,2.4217701,0,0,18.01075,0,0,0,36.879158,66.652031,12.03,0.90438145,3,1.8464394,4.1464396,105.09849,94.507027,0,0,0,0,99.415909,0,5.6825762,73.139,20,2,14 s1cccc1,Thiophene,DSSTox2DMolFile,2.4230001,110-02-1,12.607172,1,1,0,0,0,0,5,0,9,0,0,5,5,12.529325,1.3921472,0,0,4,0,0,4,0,0,0,0,1,2.2340245,-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 n1ccccc1,Pyridine,DSSTox2DMolFile,1.829,110-86-1,13.233965,1,1,0,0,1,0,6,0,11,0,1,6,5,14.834467,1.3485879,0,0,5,0,0,5,0,1,0,0,0,2.1176472,-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 OCCNCCO,Ethanol 2 2'-iminobis-,DSSTox2DMolFile,2.98,111-42-2,17.078724,1,0,0,1,3,0,0,0,18,3,6,7,4,27.004902,1.5002724,0,0,4,0,0,11,0,1,2,0,0,2.4474728,-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 OCCCCCCC,Heptyl alcohol,DSSTox2DMolFile,3.233,111-70-6,23.790688,1,0,0,1,1,0,0,0,24,1,2,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,1,0,0,2.5300605,-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(CCOCC)CCO,Ethanol 2-(2-ethoxyethoxy)-,DSSTox2DMolFile,1.531,111-90-0,22.301102,1,0,0,1,3,0,0,0,23,1,4,9,6,30.474293,1.3249693,0,0,6,0,0,14,0,0,3,0,0,2.5950828,-2.5335286,-0.15798631,0.058259681,2.4966698,-2.6178403,0.026465429,0.123,2.4290006,-2.297123,0.1057,0.10710017,2.7165115,19.136898,6,0.75,0,22,0,8,8,6,0.75,22,0,6.9497476,5.7992439,4.5355339,4.5355339,4.4142137,3.178035,1.7071068,1.7071068,0,0,0.81364155,8,0,-0.81312442,-0.32697648,-0.10174032,2.1031957,-0.90888715,-0.19795872,-0.037,2.0671203,-0.51908034,-0.10179292,-0.054299999,2.300741,4.0611076,5.2272468,3.9807091,0.073719911,0.073719911,-0.13756821,0,0,3.4364355,0,14,14,1,0,9,8,8,9,8,8,8,3,1,1,0,-0.47525999,-0.00049000001,3.5534596,0,1,0,1,0,6,0,0,0,0.91702211,-0.91702211,0.23335975,0.3828719,29.408449,0,22.058474,66.175423,22.058474,0,0,0,0,0,0,13.566921,0,5.0075121,0.74327695,0.11735526,0.11735526,0.25672305,0.88264477,0.1393678,117.64235,18.574432,18.574432,40.632908,139.70082,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,158.27525,0,0,0,158.27525,0,4,0,0,0,0,1,0.031800002,25.385227,0,21.999775,104.63129,0,0,0,0,0,33.326015,3.43978,21.999775,25.385227,0,0,0,0,104.63129,33.326015,38.689999,0.71696228,4,2.7942088,5.9168892,158.27525,147.56252,5.0075121,0,0,0,139.70082,0,18.574432,134.175,120,6,30 ClCCOCOCCCl,Ethane 1 1'-(methylenebis(oxy))bis(2-chloro-,DSSTox2DMolFile,2.9349999,111-91-1,21.431931,1,0,0,1,2,0,0,0,19,0,2,9,6,31.881701,1.6779842,0,0,5,2,0,10,0,0,2,0,0,2.5950828,-2.4707291,-0.093024813,0.05722896,2.4484332,-2.5470955,0.046021596,0.47944602,2.378583,-2.2332006,0.1057,0.42069882,2.6761281,15.60407,6,0.75,0,18,0,8,8,6,0.75,18,0,6.9497476,6.6198173,3.5355339,3.5355339,4.4142137,3.7582679,1,1,0,0,1.0199721,8,0,-0.7949906,-0.26020107,-0.10277104,1.9804779,-0.87093782,-0.16323896,0.23182312,1.9787676,-0.51213396,-0.088644773,0.23322585,2.1989908,3.3707066,4.1565385,4.1565385,1.4264655,1.4264655,-1.3207245,0,0,3.6112041,0,14,14,1,0,9,8,8,12.29981,11.38451,11.826034,15.558592,2,0,1,0,1.344,-1.1118799,3.9271047,1,1,0,1,0,6,0,0,0,0.87272871,-0.87272871,0.33692932,0.37285918,0,0,36.239403,44.116947,0,28.308455,0,0,0,59.163895,0,0,0,5.0075121,0.80723965,0.37128448,0.028972587,0.19276033,0.62871552,0.16378775,139.52025,64.17141,5.0075121,33.315968,108.6648,28.308455,0.5,1,0,0,0,0,1,0,0,0,1,0,172.83621,0,0,0,172.83621,0,4,1,0,0,0,1,1.4547,0,0,21.999775,103.20351,0,0,0,0,0,78.297287,3.8211,21.999775,0,0,0,0,0,103.20351,78.297287,18.459999,0.71696228,4,2.7942088,5.9168892,172.83621,159.7681,5.0075121,0,0,0,139.52025,28.308455,5.0075121,173.039,120,6,30 O=C(Oc1c(OC(C)C)cccc1)NC,Carbamic acid methyl- o-isopropoxyphenyl ester,DSSTox2DMolFile,5.2199998,114-26-1,32.867893,1,1,0,0,2,0,6,0,30,1,3,15,10,45.794724,1.5264908,0,0,11,0,0,15,0,1,3,0,0,2.4370239,-2.5081389,-0.51284862,0.57266426,2.4802942,-2.5497563,-0.41405606,0.68979305,2.5261397,-2.2719526,-0.3639968,0.70700598,2.7147377,21.848104,3,0.2,6,30,1,15,2,5,0.33333334,23,0,11.259149,9.111496,7.3867512,8.1378279,7.130229,4.7842498,2.9820509,3.8045304,0,0,0.79361582,8,0,-0.82074004,-0.38298869,0.044154067,2.2766018,-1.1624471,-0.29328388,0.151875,2.4004841,-0.52186286,-0.19159544,0.15705906,2.5356207,3.4734926,7.0903001,4.656436,1.984412,1.984412,-2.4299886,0,4.6558981,5.8162918,0,14,14,1,0,13.066667,6.5540166,4.5714288,9.9343748,4.8761687,3.3410926,3.2294459,4,1,1,0,1.99174,-2.27706,5.8244343,0,1,6,1,1,3,0,0,0,1.0326804,-1.0326804,0.37569317,0.32042104,122.05088,0,25.375559,33.89946,0,0,19.199511,0,0,0,0,19.249496,2.503756,2.503756,0.80667293,0.10791329,0.10791329,0.19332704,0.89208668,0.085413754,181.3259,24.25701,24.25701,43.45652,200.52541,19.199511,0.5,1,0,0,0,0,1,0,0,0,1,0,224.78241,0,0,0,224.78241,0,4,0,1,0,0,0.33333334,2.1919999,40.010525,7.3166366,6.4686494,0,0,32.897186,0,70.572739,0,101.0011,5.7289701,23.862217,21.999775,18.01075,16.955505,0,70.572739,7.3166366,99.549217,47.560001,0.56650949,4.9068904,2.8198657,7.5186386,224.78241,244.60828,16.070677,0,0,5.6825762,181.3259,21.703266,21.753254,209.245,384,18,68 ClC(Cl)(Cl)CO,Ethanol 2 2 2-trichloro-,DSSTox2DMolFile,3.0039999,115-20-8,12.862379,1,1,0,0,1,0,0,0,9,1,2,6,4,17.01955,1.8910611,0,0,2,3,0,3,0,0,1,0,0,3.1684899,-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 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2CO[SH0](=O)OC1,6 9-Methano-2 4 3-benzodioxathiepin 6 7 8 9 10 10-hexachloro-1 5 5a 6 9 9a-hexahydro- 3-oxide,DSSTox2DMolFile,6.1259999,115-29-7,38.226757,0,0,2,2,3,0,0,0,25,0,3,19,14,51.792641,2.0717056,0,0,9,6,0,6,0,0,3,0,1,2.1118207,-2.6234989,-0.63399553,0.45630816,2.9312515,-2.685909,-0.24706192,0.94298542,2.8654797,-2.4011178,-0.16495574,0.96953136,3.1639268,17.289242,0,0,0,27,1,21,2,0,0,26,0,14.215178,14.321764,5.0689139,5.2236147,8.6864109,8.4562111,2.9771802,3.1378639,4,4,1.2728387,7,0,-0.74973845,-0.40564212,-0.058817554,2.7180991,-0.90079558,-0.25302961,0.52950001,2.7572348,-0.52664232,-0.091364212,0.4253,2.9878643,5.6503844,4.6777225,4.6777225,3.6604733,3.6604733,-5.091239,1.0514126,1.1063112,7.347795,0,14,14,1,0,13.959184,3.7998538,1.28,21.923618,6.1135149,2.0978894,7.0542297,3,0,1,0,3.83236,-6.24405,7.6182494,1,1,14,1,3,0,0,0,0,1.1602054,-1.1602054,0.28314346,0.19857274,4.4170794,9.0394926,44.116947,0,0,0,23.136677,0,118.32779,75.172157,0,9.8901939,0,0,0.88374925,0.71590954,0.034812327,0.11625072,0.28409046,0.0814384,251.07347,203.39014,9.8901939,33.026871,80.710197,23.136677,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,284.10034,0,0,0,284.10034,0,4,1,3,0,0,0.10526316,3.6898,0,24.085844,40.047993,41.852516,8.8215923,7.0012131,0,0,0,234.89186,7.73634,41.17667,0,8.8215923,7.0012131,0,0,41.852516,257.84903,54.740002,0.51875818,5.3923173,2.5441034,8.2606421,284.10034,314.94955,25.898455,0,0,0,235.0652,23.136677,25.898455,406.92798,552,48,116 P(=O)(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,Phosphoric acid triphenyl ester,DSSTox2DMolFile,5.5139999,115-86-6,48.519894,0,0,3,4,4,0,18,0,38,0,4,23,18,57.759235,1.51998,0,0,18,0,0,15,0,0,4,1,0,1.5988539,-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 S(C(/C=N/OC(=O)NC)(C)C)C,Propionaldehyde 2-methyl-2-(methylthio)- O-(methylcarbamoyl)oxime,DSSTox2DMolFile,5.5139999,116-06-3,28.359102,1,1,0,0,2,0,0,0,26,1,3,12,6,45.256981,1.740653,0,0,7,0,0,14,0,2,2,0,1,3.4443066,-2.551996,-0.27462581,0.22233768,2.5382159,-2.5479379,-0.067139022,0.44371378,2.6018269,-2.2615976,-0.06703943,0.37364396,2.8582289,21.118898,2,0.18181819,0,25,2,11,3,5,0.45454547,23,0,9.6128845,8.5658054,5.5773501,5.7844572,5.5151672,4.7248139,1.2886752,1.3535534,0,0,0.87427515,8,0,-0.8190254,-0.31494275,-0.093061641,2.179188,-1.1605741,-0.17665577,0.07149972,2.2462511,-0.50135124,-0.085200794,0.059041504,2.4721553,5.6261902,6.1978254,3.6398168,0.88098139,0.88098139,-1.7196604,0,2.1302173,4.9721742,0,14,14,1,0,12,5.6122451,6.25,11.161231,5.182858,5.7395444,4.8205895,4,1,1,0,2.122,-1.63394,5.0231943,0,1,1,1,0,3,0,0,0,0.85583568,-0.85583568,0.47478104,0.27391648,58.816898,31.384512,20.299505,33.89946,0,0,19.199511,0,0,30.64588,5.9023595,19.249496,0,0,0.82475191,0.25432244,0.087737948,0.17524806,0.74567759,0.087510109,180.94862,55.797737,19.249496,38.449009,163.59988,19.199511,0.5,1,0,0,0,0,1,0,0,0,1,0,219.39763,0,0,0,219.39763,0,4,0,0,0,0,0.33333334,1.4698,18.01075,7.3166366,28.433121,0,0,83.98822,0,0,0,122.73379,5.1627698,35.080978,19.399862,18.01075,0,0,0,7.3166366,180.67429,50.689999,0.61674827,4.4594316,2.8074639,6.8184276,219.39763,201.48691,24.452183,0,0,5.6825762,143.8615,45.401375,30.134758,190.267,233,12,50 Clc1c(Cl)cc(S(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1,Benzene 1 2 4-trichloro-5-((4-chlorophenyl)sulfonyl)-,DSSTox2DMolFile,4.711,116-29-0,38.344757,0,0,2,2,2,0,12,0,25,0,2,19,16,47.567081,1.9026831,0,0,12,4,0,6,0,0,2,0,1,2.0654724,-2.3362494,-0.62395751,0.69426072,2.385673,-2.2706249,-0.38872591,0.95031774,2.4711223,-1.96071,-0.3681182,0.94328922,2.7459671,14.715242,2,0.1,12,26,0,20,2,2,0.1,14,0,14.206742,13.040916,6.4641018,7.7067423,8.8194046,7.9685993,3.4760678,4.932653,0,0,1.0636835,10,0,-0.85941482,-0.39095283,0.06067482,2.3274009,-0.76611167,-0.26386139,0.43261936,2.4649656,-0.40367714,-0.14119337,0.4169715,2.6351974,4.1229658,3.6614616,3.6614616,6.0137005,6.0137005,-6.3701015,1.359484,6.99051,7.8323545,0,14,14,1,0,15.39,5.7800002,3.1911356,17.395367,6.5785556,3.6515584,6.0229673,2,0,1,1,5.1960001,-6.2865901,8.023612,0,1,12,1,2,2,1,0,0,1.3239402,-1.3239402,0.21773468,0.35218987,47.425484,13.559239,47.425484,4.5197463,0,8.3692026,0,0,124.84058,0,0,0,0,32.016521,0.85480922,0.56391722,0.11510265,0.14519078,0.43608278,0.030088132,237.77054,156.85712,32.016521,40.385727,121.29916,8.3692026,0.5,1,0,0,0,0,1,0,0,0,1,0,278.15628,0,0,0,278.15628,0,5,0,2,0,0,0.52631581,5.1329999,0,48.171688,6.8792672,0,0,3.1014678,14.002426,105.85911,0,156.59457,7.8375802,48.171688,0,3.1014678,14.002426,0,105.85911,0,163.47385,34.139999,0.5023343,5.321928,2.9871302,8.2111893,278.15628,329.05276,32.016521,0,0,0,239.62694,6.5127993,32.016521,356.056,672,32,100 O=C(OCC(CCCC)CC)c1c(C(=O)OCC(CCCC)CC)cccc1,1 2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester,DSSTox2DMolFile,4.5500002,117-81-7,70.786133,0,0,2,3,2,0,6,0,66,0,2,28,22,81.469666,1.2343888,0,0,24,0,0,38,0,0,4,0,0,2.5164633,-2.7192469,-0.39618284,0.38466719,2.6739309,-2.6369977,-0.27918732,0.48590836,2.7842817,-2.4748917,-0.21228808,0.56795603,2.918165,47.289867,14,0.5,6,66,2,28,6,16,0.5714286,58,0,20.777811,18.168163,16.53517,17.363596,13.565611,10.999114,9.6052675,10.594414,2,2,0.73365611,17,0,-0.79797155,-0.34339467,-0.038837165,2.7468588,-0.84287286,-0.22516935,0.062052637,2.8243029,-0.53365022,-0.15695153,0.10958645,2.9753106,4.7421985,6.6566668,6.6566668,7.6487098,7.6487098,-6.5514297,0,5.3683043,11.497296,0,14,14,1,0,26.035715,15.788927,10.053539,22.28693,13.433754,8.5170317,10.692755,4,0,1,1,7.948,-7.7315998,11.629639,0,1,6,0,1,14,2,0,0,1.1144077,-1.1144077,0.26552945,0.26744649,311.75281,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.85407358,0.076192297,0.076192297,0.1459264,0.92380768,0.069734111,360.28683,32.141354,32.141354,61.558353,389.70383,29.416998,0.47058824,0.8888889,0,0,0,0,1,0,0,0,1,0,421.84518,0,0,0,421.84518,0,9,0,1,0,0,0.85714287,6.4330001,0,15.490929,21.999775,41.852516,62.917175,0,0,70.572739,150.94725,133.30406,11.3619,69.724205,0,8.8215923,6.37115,0,221.51997,57.343445,133.30406,52.599998,0.37123233,5.8073549,3.7714357,9.3139486,421.84518,480.14319,27.133842,0,0,0,360.28683,34.424511,27.133842,390.564,2388,38,124 Brc1c(O)c(Br)cc(Br)c1,Phenol 2 4 6-tribromo-,DSSTox2DMolFile,6.9060001,118-79-6,22.512379,0,0,2,2,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,3,6,0,0,3,0,0,1,0,0,2.5427721,-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 O=[N+]([O-])c1c(C)c([N+](=O)[O-])cc([N+](=O)[O-])c1,Benzene 2-methyl-1 3 5-trinitro-,DSSTox2DMolFile,4.4089999,118-96-7,23.765965,1,1,0,0,0,0,6,0,21,0,0,16,10,40.712879,1.9387085,0,0,7,0,0,5,0,3,6,0,0,2.825423,-2.1996746,-0.36692327,0.26769707,2.4089441,-2.150955,-0.13490984,0.40620226,2.477422,-2.0189781,-0.043987229,0.53156585,2.5804772,9.2340345,3,0.1875,6,21,3,16,1,3,0.1875,12,0,12.455666,7.9458313,4.1547008,4.7236147,7.3411117,3.9209661,2.1547005,2.8770101,0,0,1.0563185,6,0,-0.69044703,-0.41832018,-0.028643887,2.293741,-0.8128925,-0.18579653,0.092083618,2.3614466,-0.49550107,-0.10122398,0.23789698,2.4737813,8.4271317,4.1049304,4.1049304,2.4467478,2.4467478,-3.3412545,0,6.6195364,5.1269002,0,14,14,1,0,14.0625,5.5576558,3.25,9.664875,3.7139659,2.1262858,2.2434385,9,0,1,0,2.079,-3.9160399,4.6915607,1,1,6,1,1,3,1,0,0,1.5497932,-1.5497932,0.19379035,0.16666846,29.408449,12.084102,2.2085397,31.616989,0,13.399102,6.6995511,0,0,0,0,0,101.79314,0,0.3819184,0.51616657,0.51616657,0.61808163,0.48383343,0.10191505,75.318077,101.79314,101.79314,121.8918,95.416733,20.098654,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,197.20988,0,0,0,197.20988,0,4,1,1,0,0,0,1.71962,0,21.256849,0,152.80502,3.185575,0,0,35.286369,0,41.596256,5.1142201,21.256849,0,152.80502,3.185575,8.2702427,35.286369,0,33.326015,137.46001,0.54356444,5,2.5552752,7.7445035,197.20988,210.25098,0,0,0,0,95.416733,101.79314,0,227.13199,408,25,78 [nH]1c2c(cc1)cccc2,1H-Indole,DSSTox2DMolFile,5.0689998,120-72-9,19.847551,1,1,0,0,0,0,9,0,16,1,1,9,8,20.348516,1.2717823,0,0,8,0,0,7,0,1,0,0,0,2.0252645,-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 Clc1c(O)ccc(Cl)c1,Phenol 2 4-dichloro-,DSSTox2DMolFile,4.7969999,120-83-2,18.389172,1,1,0,0,1,0,6,0,13,1,2,9,8,22.595942,1.7381493,0,0,6,2,0,4,0,0,1,0,0,2.4091668,-2.1319625,-0.65705264,0.6920951,2.1314161,-1.9226794,-0.44029063,0.95521683,2.388423,-1.8096361,-0.41477719,0.96111214,2.4615366,5.2128282,0,0,6,13,0,9,1,0,0,7,0,6.8533711,5.947051,3.2320509,3.8533711,4.1983771,3.0955341,1.7380339,2.4663265,0,0,1.0186599,5,0,-0.75597537,-0.39357585,0.066373147,1.8691847,-0.76166183,-0.1870243,0.44704607,2.1253152,-0.42732018,-0.15202068,0.42036501,2.1938405,1.4316164,2.6641095,0.92193151,2.7249591,2.7323,-2.5813153,0,3.6659718,3.6984024,-0.042261027,8.3553076,14,1.1913229,0.025742397,7.1111112,2.7222223,1.704142,7.4548569,2.872211,1.809127,2.3791022,1,1,1,0,2.8169999,-2.4915099,3.8243356,0,1,6,1,1,0,0,0,0,0.35134348,-0.35134348,0.40245959,0.53811586,47.425484,9.0394926,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.5283584,0,0,0.47164157,0,137.65431,72.730812,0,0,64.923492,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.65431,0,0,0,137.65431,0,3,0,1,0,0,0,2.6989999,25.385227,0,0,0,0,0,7.0012131,52.929554,0,83.540718,3.81268,0,25.385227,0,12.244641,0,52.929554,0,78.297287,20.23,0.7642045,4.1699252,2.0374763,6.0213828,137.65431,156.05894,0,0,0,0,124.08739,0,13.566921,163.00299,84,10,42 O=C1NCCN1,2-Imidazolidinone,DSSTox2DMolFile,1.187,120-93-4,12.282758,1,1,0,0,1,0,0,0,12,2,3,6,2,20.754887,1.729574,0,0,3,0,0,6,0,2,1,0,0,2.2356269,-2.3865995,-0.58623689,0.51611972,2.5293067,-2.5939589,-0.4596512,0.65468174,2.3084118,-2.1393142,-0.3974275,0.61480802,2.802573,8.8372421,0,0,0,12,1,6,0,0,0,11,0,4.4057775,3.3224618,1.9142135,1.9915638,2.8938468,1.9112309,0.5,0.5,0,0,0.91514122,3,0,-0.825477,-0.43257675,0.1085538,1.9353795,-1.1964375,-0.41975233,0.2112312,1.7813659,-0.50988191,-0.2308742,0.15680064,2.175698,3.6268392,6.4834051,2.3677166,-1.357789,-1.357789,0.34961316,0,1.2915472,2.2107022,0,14,14,1,0,4.1666665,1.6326531,0.97959185,2.8303182,1.004544,0.54374403,0.47386318,3,2,1,0,-1.165,0.24683,2.1388566,0,1,5,1,1,0,0,0,0,0.67377096,-0.67377096,0.53461266,0.36120105,0,0,0,40.59901,0,0,17.440542,0,0,0,0,24.932074,0,0,0.48931199,0.30048913,0.30048913,0.51068801,0.69951087,0.21019886,40.59901,24.932074,24.932074,42.372616,58.039555,17.440542,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,82.971626,0,0,0,82.971626,0,2,0,1,0,0,0.66666669,-0.7008,36.0215,4.8299561,0,36.879158,0,0,0,0,0,23.862217,2.1401401,23.862217,0,36.0215,0,0,0,41.709114,0,41.130001,0.91829586,3.5849626,1.4294733,4.7962174,82.971626,87.46846,13.566921,0,0,11.365152,40.59901,17.440542,24.932074,86.094002,26,2,26 O=C(OC)/C(=C/C1C(C)(C)C1C(=O)OC1C(C)=C(C/C=C/C=C)C(=O)C1)/C,Cyclopropanecarboxylic acid 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2 2-dimethyl- 2-methyl-4-oxo-3-(2 4-pentadienyl)-2-cyclopenten-1-yl ester (1theta-(1alpha(S(Z)) 3beta(E)))-,NIST2DMolFile,7.3410001,121-29-9,61.400204,0,0,2,3,3,0,0,0,55,0,3,27,19,73.651711,1.3391221,0,0,22,0,0,28,0,0,5,0,0,1.8837999,-2.4775176,-0.36362877,0.18104529,2.9002192,-2.4828238,-0.22893488,0.25402722,2.9238167,-2.2388537,-0.093857698,0.40658972,3.1364288,37.315796,7,0.25,0,56,7,28,2,9,0.32142857,49,0,20.353006,16.704014,14.662772,15.938793,12.644301,9.1231318,7.4585605,8.9803991,3,3,0.77850956,16,0,-0.76656222,-0.4186534,-0.10651895,2.7630537,-0.85658979,-0.2832728,-0.037,2.8000147,-0.51103425,-0.16744044,0.099842533,3.0005021,6.3994727,9.5093288,9.5093288,3.9120812,3.9120812,-4.8814645,0,6.0249491,10.3473,0,14,14,1,0,23.280613,9.6668653,4.9507437,18.503601,7.611084,3.8706264,5.2160172,5,0,1,0,2.7950001,-4.8558998,10.403098,0,1,10,1,2,7,0,0,0,1.4781539,-1.4781539,0.19719934,0.20243949,124.25941,18.017035,24.267014,44.116947,0,29.416998,0,94.850967,0,0,0,0,45.708275,0,0.80263257,0.36927405,0.12008374,0.19736741,0.63072592,0.077283673,305.51138,140.55925,45.708275,75.125275,240.07741,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,380.63666,0,0,0,380.63666,0,8,1,2,0,0,0.22222222,3.7112999,0,21.178539,100.05508,0,8.8215923,44.940594,0,70.572739,37.736813,165.40485,10.2692,93.586426,0,8.8215923,16.025373,0,108.30955,21.178539,200.78873,69.669998,0.39086518,5.8073549,3.6741569,9.2020893,380.63666,442.17441,40.700764,0,0,0,297.05286,42.88303,40.700764,372.461,2062,39,138 Clc1cc([N+](=O)[O-])ccc1,Benzene 1-chloro-3-nitro-,DSSTox2DMolFile,3.839,121-73-3,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.3725212,-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 S=P(SC(C(=O)OCC)CC(=O)OCC)(OC)OC,Succinic acid mercapto- diethyl ester S-ester with O O-dimethylphosphorodithioate,DSSTox2DMolFile,7.658,121-75-5,44.511066,0,0,2,3,4,0,0,0,38,0,4,19,8,67.981567,1.7889886,0,0,10,0,0,19,0,0,6,1,2,4.6624889,-2.4744444,-0.22997572,0.057812825,2.6095181,-2.5412621,-0.06654463,0.123,2.7742703,-2.2303076,0.066837221,0.25066301,2.9214661,36.690933,9,0.5,0,37,2,18,6,11,0.6111111,35,0,14.888906,13.939291,7.6986704,7.8533711,8.9183626,9.7639208,2.4646904,2.5640435,1,1,0.975205,9,0,-0.76456261,-0.38251066,-0.10218717,2.4136426,-0.89264911,-0.26708254,-0.037,2.4821835,-0.51440489,-0.12957928,0.0670994,2.691818,9.213829,10.412512,10.412512,1.4152513,1.4152522,-2.9026823,1.2639781,1.9104863,7.9136462,3.1240461e-006,14,12.505281,1.0000427,1.862449e-006,19,9.8336487,7.3727999,22.091162,11.530892,8.7022638,13.406885,6,0,1,0,2.0339999,-3.3211401,8.0318794,0,1,0,1,0,9,0,0,0,2.0624197,-2.0624197,0.13918488,0.23622042,58.816898,21.384594,15.808495,48.301552,71.316856,41.884346,0,0,0,0,0,9.3319435,27.133842,38.015999,0.43468046,0.22434643,0.22434643,0.56531954,0.7756536,0.34097311,144.31154,74.481781,74.481781,187.68298,257.51276,113.2012,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,331.99454,0,0,0,331.99454,0,5,0,0,0,0,0.63157892,2.1217999,0,15.490929,129.0374,41.852516,0,70.767738,0,0,18.868406,104.10871,7.7565999,83.567467,0,0,2.7759552,0,18.868406,57.343445,217.57042,103.15,0.46811688,5.1699252,3.0208538,8.2317152,331.99454,319.12265,36.465786,0,0,0,194.2438,101.28493,36.465786,330.362,738,25,82 Clc1c(N)ccc([N+](=O)[O-])c1,Benzenamine 2-chloro-4-nitro-,DSSTox2DMolFile,4.4889998,121-87-9,19.877966,1,1,0,0,0,0,6,0,16,1,1,11,8,32.880585,2.0550365,0,0,6,1,0,5,0,2,2,0,0,2.4406667,-2.1844182,-0.64639872,0.70053756,2.229702,-2.3198164,-0.43298477,0.89267969,2.3832657,-1.879755,-0.41261834,0.93873858,2.5125926,6.4820352,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.2070045,3.2320509,3.8533711,5.1090608,3.182411,1.7380339,2.4663265,0,0,1.0045151,6,0,-0.80618948,-0.41832912,0.069610089,2.0258808,-1.3342174,-0.1792345,0.29912084,2.1845384,-0.49112165,-0.15202433,0.32412076,2.3032861,4.1437168,4.7062297,1.6707361,1.7955751,1.7955751,-2.2953742,0,4.710618,4.1081705,0,14,14,1,0,9.090909,3.5999999,2.2145329,7.0584326,2.7164268,1.6286051,1.743065,4,2,1,0,1.796,-2.63028,4.0420933,1,1,6,1,1,1,0,0,0,0.69705081,-0.69705081,0.41453207,0.37055743,15.808495,46.864323,0,0,0,6.6995511,0,0,47.324436,0,0,0,33.931049,0,0.73025841,0.53944528,0.2252641,0.26974162,0.46055472,0.044477507,109.99725,81.255486,33.931049,40.6306,69.372368,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,150.62785,0,0,0,150.62785,0,3,1,1,0,0,0,1.8304,32.897186,7.0856161,0,50.935009,0,0,3.5006065,52.929554,0,44.66214,4.2518802,7.0856161,0,50.935009,3.5006065,5.513495,85.826744,0,39.148643,71.839996,0.68403846,4.4594316,2.3710012,6.6055841,150.62785,166.77798,0,0,0,17.742489,98.954315,33.931049,17.742489,172.571,152,14,52 S=P(OC)(OC)Oc1cc(C)c([N+](=O)[O-])cc1,Phosphorothioic acid O O-dimethyl O-(3-methyl-4-nitrophenyl) ester,DSSTox2DMolFile,7.7529998,122-14-5,35.481518,1,0,0,1,3,0,6,0,29,0,3,17,10,57.722935,1.990446,0,0,9,0,0,12,0,1,5,1,1,2.5103528,-2.3659916,-0.31246454,0.27364904,2.4191151,-2.2853889,-0.12859391,0.37251684,2.6392555,-2.0767288,-0.033221461,0.54959577,2.7536278,26.462484,5,0.29411766,6,29,1,17,4,5,0.29411766,22,0,13.052042,11.286892,6.2320509,6.8533711,7.9148326,7.1337452,2.2380338,3.0436769,0,0,0.97531658,9,0,-0.71349585,-0.41385669,-0.066298552,2.3011608,-0.809268,-0.23840719,0.050505564,2.4552102,-0.49127558,-0.12434843,0.16028954,2.5701828,7.0116735,7.0644279,7.0644279,2.4229507,2.4229507,-3.4503047,1.3025106,4.4373922,6.7896681,0,14,14,1,0,15.058824,6.25,4,14.849743,6.1575823,3.9379907,5.378736,6,0,1,0,2.717,-3.7720001,6.7883029,1,1,6,1,1,5,0,0,0,1.5502996,-1.5502996,0.21490271,0.29526207,63.233978,19.836529,0,8.458519,71.316856,6.6995511,15.590208,0,0,0,13.997915,0,33.931049,33.008488,0.39660883,0.30419254,0.25158325,0.60339117,0.69580746,0.35180789,105.52694,80.937454,66.939537,160.54616,185.13565,93.606621,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,266.07309,0,0,0,266.07309,0,5,1,1,0,0,0.88235295,2.79932,6.9216304,7.0856161,56.537235,50.935009,3.185575,70.767738,0,52.929554,0,54.253326,6.6764398,20.928877,6.9216304,50.935009,8.4290028,2.7567475,52.929554,0,159.71486,105.6,0.52255934,5.0874629,3.0058494,7.8663998,266.07309,271.8512,13.997915,0,0,0,169.54544,82.529739,13.997915,277.237,540,25,82 N(Nc1ccccc1)c1ccccc1,1 2-Diphenylhydrazine (9CI),DSSTox2DMolFile,4.6529999,122-66-7,31.321516,0,0,1,1,0,0,12,0,26,2,2,14,12,34.172333,1.3143204,0,0,12,0,0,12,0,2,0,0,0,1.6127447,-2.3508005,-0.64606178,0.70022804,2.2152598,-2.3867128,-0.53807992,0.80591482,2.3692183,-1.9689964,-0.49986199,0.85431087,2.5891528,13.118484,3,0.2,12,27,0,15,0,3,0.2,15,0,9.6399822,7.7735028,6.7735028,8.2257681,6.9494896,4.5713673,3.8213673,5.6329932,0,0,0.7223047,9,0,-0.84336847,-0.38569638,0.080957353,2.1857677,-1.0770892,-0.26386139,0.16445385,2.3491993,-0.41012114,-0.21605732,0.19305076,2.5117097,1.6773207,5.3044453,1.4490179,2.6157293,2.6157293,-2.9207065,0,6.6964221,5.8268085,0,14,14,1,0,10.515555,5.7777777,3.5918367,6.6259599,3.494787,2.1049683,1.6540228,2,2,1,0,2.994,-2.52092,5.8496504,0,1,12,1,2,3,0,0,0,0.20079614,-0.20079614,0.34878021,0.5,158.08495,13.399102,0,0,0,0,0,0,0,18.842079,0,0,0,0,1,0.098998912,0,0,0.9010011,0,190.32613,18.842079,0,0,171.48405,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.32613,0,0,0,190.32613,0,5,0,2,0,0,1,3.1256001,0,35.776459,0,0,0,0,0,176.43184,0,5.513495,6.0129399,0,0,0,0,41.289951,176.43184,0,0,24.059999,0.61744827,4.9068904,2.948199,7.2638764,190.32613,238.32877,0,0,0,18.842079,171.48405,0,18.842079,184.24199,343,15,66 C(CCCCC)CCCC,Decane,DSSTox2DMolFile,3.898,124-18-5,32.269447,0,0,1,2,0,0,0,0,32,0,0,10,10,28.673223,0.89603823,0,0,10,0,0,22,0,0,0,0,0,2.6476049,-2.7163739,0.022977512,0.026528452,2.6438723,-2.5404086,0.123,0.123,2.8192303,-2.4627149,0.1057,0.1057,2.8989949,24.050554,7,0.77777779,0,31,0,9,9,7,0.77777779,31,0,7.6568542,7.6568542,7.6568542,7.6568542,4.9142137,4.9142137,4.9142137,4.9142137,0,0,0.62146503,9,0,-0.80282062,-0.1370225,-0.13347155,2.4496393,-0.61799824,-0.037,-0.037,2.6066775,-0.53423017,-0.054299999,-0.054299999,2.6645248,0,0.65337539,0.65337539,5.4092345,5.4092345,-5.1589532,0,0,4.7136869,0,14,14,1,0,10,9,9.1428576,10,9,9.1428576,9,0,0,1,0,6.5609999,-4.9936199,4.829987,0,1,0,1,0,7,0,0,0,0,0,0,0,185.28485,0,0,0,0,0,0,185.28485,0,0,0,0,0,0,1,0,0,0,1,0,185.28485,0,0,0,185.28485,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,185.28485,0,0,0,185.28485,0,5,0,0,0,0,0,4.1469998,0,0,0,0,0,0,0,0,150.94725,66.652031,4.8284001,0,0,0,0,0,150.94725,0,66.652031,0,0.68007702,4.1699252,2.9572949,6.2278051,185.28485,193.2691,0,0,0,0,185.28485,0,0,142.286,165,7,34 N(C)C,Dimethylamine in aqueous solution,DSSTox2DMolFile,2.9549999,124-40-3,9.2875509,1,1,0,0,1,0,0,0,10,1,2,3,2,11.567797,1.1567796,0,0,2,0,0,7,0,1,0,0,0,1.6329932,-2.4154348,0.038798153,0.038798153,2.2695215,-2.6034391,0.123,0.123,2.140954,-2.1257,0.1057,0.1057,2.5460267,8.3124495,0,0,0,9,0,2,2,0,0,9,0,2.7071068,2.5,2,2,1.4142135,1,0,0,0,0,0.66192555,2,0,-0.85648966,-0.12120184,-0.12120184,1.6076233,-1.1523647,-0.037,-0.037,1.5385047,-0.50249326,-0.054299999,-0.054299999,1.8349147,2.1151981,0.91289371,0.60062963,-3.0202453,0.18047559,-0.072592221,0,0,1.4105325,0.99943525,14,3.7521064,1.0048,4.4587851,3,2,0,3,2,0,2,1,1,1,0,-0.101,0.64252001,1.4683312,0,1,0,1,0,0,0,0,0,0.21501338,-0.21501338,0.5,1,0,0,67.79892,0,0,0,0,0,0,0,0,5.6825762,0,0,0.92266655,0.077333428,0.077333428,0.077333428,0.92266655,0,67.79892,5.6825762,5.6825762,5.6825762,67.79892,0,0.5,1,0,0,0,0,1,0,0,0,1,0,73.481499,0,0,0,73.481499,0,1,0,0,0,0,1,-0.1644,18.01075,0,0,0,0,65.794373,0,0,0,0,1.4983701,0,0,18.01075,0,0,0,0,65.794373,12.03,0.99107605,2,0.91829586,2.5,73.481499,57.45208,0,0,0,0,67.79892,0,5.6825762,45.084999,4,0,6 P(=O)(OCCCC)(OCCCC)OCCCC,Phosphoric acid tributyl ester,DSSTox2DMolFile,4.8629999,126-73-8,45.961411,0,0,2,3,4,0,0,0,44,0,4,17,12,60.81348,1.3821245,0,0,12,0,0,27,0,0,4,1,0,3.945843,-2.616678,-0.1508664,0.04627556,2.6057284,-2.5454795,-0.0049616965,0.123,2.7267675,-2.3720763,0.1057,0.10694451,2.8572164,43.702587,12,0.75,0,43,0,16,10,12,0.75,43,0,12.985281,12.338595,9.3639612,9.3639612,8.1819801,8.178236,5.1213202,5.1213202,0,0,0.81105596,10,0,-0.78846526,-0.3361128,-0.11372444,2.5032067,-1.2935352,-0.2421439,-0.037,2.6079319,-0.53081518,-0.12055122,-0.054299999,2.7231925,4.5637655,6.7703004,6.7703004,3.0076787,3.0076787,-2.8989863,1.3680677,0,7.2429147,0,14,14,1,0,17,11.111111,9.6790123,18.757666,12.337602,10.801233,13.613212,4,0,1,0,3.786,-2.9985399,7.3980269,0,1,0,1,0,12,1,0,0,0.8826248,-0.8826248,0.47417447,0.28612587,183.07631,0,66.175423,0,0,0,18.713068,0,0,15.729136,0,0,13.997915,0,0.890118,0.099858463,0.047021493,0.10988203,0.90014154,0.062860534,264.98087,29.727053,13.997915,32.710983,267.96481,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,297.69186,0,0,0,297.69186,0,5,0,0,0,0,0.88235295,3.4744,22.433765,0,20.764891,62.778774,0,0,0,0,113.21043,116.67288,6.9499998,43.198654,0,0,0,0,113.21043,62.778774,116.67288,44.759998,0.50210387,5,3.1822658,7.8700509,297.69186,294.80331,29.727053,0,0,0,249.25174,18.713068,29.727053,266.31799,616,18,68 ClC(Cl)=C(Cl)Cl,1 1 2 2-Tetrachloroethylene,DSSTox2DMolFile,3.964,127-18-4,12.24,0,0,1,1,0,0,0,0,6,0,0,6,4,5.5097752,0.91829586,0,0,2,4,0,0,0,0,0,0,0,3.1344802,-1.7559519,-0.41141883,0.32694253,1.8733457,-1.4757063,0.24600196,0.99739987,2.1927009,-1.3756964,0.18619744,0.92526323,2.2557144,1.6799999,0,0,0,5,1,5,2,0,0,4,0,5.1547008,5.5355735,1,1.1547005,2.6427345,2.5177867,0.25,0.33333334,0,0,1.3742032,3,0,-0.59809881,-0.30910331,-0.068618529,1.2752293,-0.43026662,0.32447881,0.63930988,1.6661005,-0.27517059,0.27703163,0.54881126,1.692042,1.0680428,0,0,3.4143798,3.4143798,-2.9650471,0,1.4336215,2.7197669,0,14,14,1,0,6,2.2222223,3,13.033449,5.6433334,8.828393,12.258683,0,0,1,0,3.3747201,-3.4005001,2.8283513,0,1,1,1,0,0,0,0,0,0.27207011,-0.27207011,0.5,0.25,0,0,13.661906,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.8964926,0,0,0.10350737,0,131.9897,118.32779,0,0,13.661906,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,131.9897,0,0,0,131.9897,0,2,1,0,0,0,1,3.0682001,0,0,0,0,0,7.6312761,0,0,0,156.59457,3.0438001,0,0,0,7.6312761,0,0,0,156.59457,0,0.85240519,3.321928,1.5655962,4.7883415,131.9897,120.67647,0,0,0,0,118.32779,13.661906,0,165.834,29,4,22 c12c3c4ccc1cccc2ccc3ccc4,Pyrene,DSSTox2DMolFile,6.0370002,129-00-0,34.82793,0,0,1,1,0,0,16,0,26,0,0,16,16,24.992151,0.9612366,0,0,16,0,0,10,0,0,0,0,0,1.6906068,-2.2682705,-0.70307648,0.74569851,2.220521,-2.0286336,-0.58353943,0.86310899,2.4688504,-1.8888793,-0.53794044,0.92142028,2.6123574,10.93207,0,0,19,29,0,19,0,0,0,10,0,10.53517,8.7735023,8.7735023,10.53517,7.932653,5.559401,5.559401,7.932653,0,0,0.70534575,7,0,-0.75072604,-0.42553714,0.10513134,2.467598,-0.53594184,-0.28386453,0.19766244,2.6995189,-0.39450547,-0.22492266,0.23777489,2.8343394,0,2.7825222,2.7825222,4.5442023,4.5442023,-6.1331711,0,8.7613831,6.5784307,0,14,14,1,0,9.9722996,3.75,1.4444444,6.4366078,2.3415258,0.87958246,0.94196779,0,0,1,0,4.9120002,-6.4700198,6.6267285,1,1,19,1,4,0,1,0,0,0,0,0,0,171.33618,0,0,0,0,0,0,171.33618,0,0,0,0,0,0,1,0,0,0,1,0,171.33618,0,0,0,171.33618,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,171.33618,0,0,0,171.33618,0,4,0,4,0,0,0,4.5840001,0,0,0,0,0,0,0,191.86963,0,0,7.0145998,0,0,0,0,15.437786,176.43184,0,0,0,0.60591632,5.2479277,2.4580128,7.7460551,171.33618,272.45645,0,0,0,0,171.33618,0,0,202.256,362,30,94 O=C(OC)c1c(C(=O)OC)cccc1,1 2-Benzenedicarboxylic acid dimethyl ester,DSSTox2DMolFile,3.77,131-11-3,27.475929,1,1,0,0,2,0,6,0,24,0,2,14,8,35.600536,1.4833558,0,0,10,0,0,10,0,0,4,0,0,2.6121175,-2.2419326,-0.40112773,0.38869256,2.2879157,-2.2946136,-0.28643417,0.4932209,2.2945771,-1.9773448,-0.21526748,0.57856089,2.5657589,16.680071,2,0.14285715,6,24,2,14,1,4,0.2857143,16,0,10.552042,7.9423943,6.309401,7.1378284,6.7019072,3.9603434,2.3273504,3.3164966,0,0,0.83396989,7,0,-0.74929386,-0.41801274,-0.038849365,2.1780341,-0.834894,-0.22916025,0.062182896,2.215358,-0.4824709,-0.15738463,0.11048198,2.4503572,4.7044406,5.9282641,5.9282641,1.9877945,1.9877945,-2.4221616,0,5.3682265,5.1358867,0,14,14,1,0,12.071428,5.7777777,2.994329,8.6939182,4.0449219,2.051013,2.5118728,4,0,1,0,1.786,-2.14834,5.1368742,0,1,6,1,1,2,0,0,0,1.108934,-1.108934,0.26690894,0.26629955,63.233978,4.4170794,0,71.316856,0,29.416998,0,0,0,0,0,0,32.141354,0,0.69301599,0.16028501,0.16028501,0.30698398,0.839715,0.14669898,138.96791,32.141354,32.141354,61.558353,168.38492,29.416998,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,200.52628,0,0,0,200.52628,0,4,0,1,0,0,0.71428573,1.2598,0,15.490929,21.999775,0,54.095581,70.767738,0,70.572739,0,0,4.9120998,69.724205,0,0,6.37115,0,70.572739,15.490929,70.767738,52.599998,0.59167278,4.8073549,2.5663488,7.3390021,200.52628,220.75856,27.133842,0,0,0,138.96791,34.424511,27.133842,194.18599,295,20,64 s1c2c(c3c1cccc3)cccc2,Dibenzothiophene,DougDB3DMolFile,5.6199999,132-65-0,29.354343,0,0,1,1,0,0,13,0,21,0,0,13,13,25.219116,1.2009103,0,0,12,0,0,8,0,0,0,0,1,1.788191,-2.1498029,-0.60680974,0.66509455,2.164259,-1.9216762,-0.46342444,0.82375205,2.440625,-1.784199,-0.42616811,0.883416,2.5753813,11.025656,0,0,15,23,0,15,0,0,0,8,0,8.6733618,7.8435469,6.6188021,7.9662552,6.4494896,5.1294456,3.9047005,5.6329932,0,0,0.77035266,6,0,-0.76213664,-0.39444309,0.077852018,2.2448299,-0.54112828,-0.22621784,0.21535319,2.504225,-0.39838797,-0.18200359,0.2606971,2.6311841,0.14242972,1.4079664,1.4079664,3.9230363,3.9230363,-4.0895762,0,6.901052,5.6718159,0,14,14,1,0,8.3199997,3.2925169,1.3333334,6.3512096,2.4510462,0.97151577,1.1974698,0,0,1,0,4.4229999,-4.7319899,5.8036647,1,1,15,1,3,0,0,0,0,0.16871883,-0.16871883,1,0.3435401,0,0,0,19.760618,0,0,0,130.88504,8.3692026,0,0,0,0,0,1,0.87573099,0,0,0.124269,0,159.01486,139.25424,0,0,19.760618,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,159.01486,0,0,0,159.01486,0,4,0,3,0,0,1,4.0545001,0,0,0,0,0,0,0,147.78299,0,31.277687,5.9331002,0,0,0,0,6.6375103,141.14548,0,31.277687,0,0.67461002,4.9068904,2.3871365,7.1120486,159.01486,228.72382,0,0,0,0,159.01486,0,0,184.26199,219,19,72 Oc1cc2c(cc1)cccc2,2-Naphthalenol,DSSTox2DMolFile,4.6100001,135-19-3,23.736343,1,1,0,0,1,0,10,0,19,1,2,11,10,23.491343,1.2363864,0,0,10,0,0,8,0,0,1,0,0,1.97184,-2.2141881,-0.7180959,0.766451,2.1644719,-1.9955276,-0.6091466,0.83100832,2.4019568,-1.8652775,-0.55781209,0.93179619,2.5220423,8.745656,0,0,11,20,0,12,0,0,0,9,0,7.6817985,5.9886656,5.5414519,6.6817985,5.3601732,3.538991,3.3153841,4.7828231,0,0,0.73827481,6,0,-0.76526195,-0.42478648,0.11014568,2.1508515,-0.76166147,-0.29015294,0.16694099,2.3678677,-0.42996144,-0.23153542,0.23609814,2.4847724,0.84898692,3.7906506,1.9537879,2.4539158,2.4512849,-2.4355943,0,5.4732876,4.4398718,-0.010176292,8.9879684,14,1.0584548,0.0060978257,7.6388888,3.1640625,1.6,5.0985627,2.0149336,0.97635752,0.9339332,1,1,1,0,2.8570001,-2.90081,4.5059628,0,1,11,1,2,0,0,0,0,0.18995439,-0.18995439,0.68905312,1,115.07654,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0,1,0.098954961,0,0,0.90104502,0,137.10197,13.566921,0,0,123.53506,0,0.5,1,0,0,0,0,1,0,0,0,1,0,137.10197,0,0,0,137.10197,0,3,0,2,0,0,1,2.5453999,25.385227,0,0,0,0,0,0,128.64822,0,5.2434282,4.5612798,0,25.385227,0,5.2434282,5.1459289,123.50229,0,0,20.23,0.71860999,4.5849624,2.2845867,6.6107807,137.10197,184.36089,0,0,0,0,123.53506,0,13.566921,144.17299,144,14,56 S(SC(=S)N(C)C)C(=S)N(C)C,Thioperoxydicarbonic diamide (((H2N)C(S))2S2) tetramethyl-,DSSTox2DMolFile,6.059,137-26-8,32.361515,1,0,0,1,2,0,0,0,24,0,2,12,6,41.509773,1.729574,0,0,6,0,0,12,0,2,0,0,4,3.5591495,-2.4786091,-0.0027884461,0.039422918,2.3415446,-2.5514088,0.123,0.22332658,2.3629746,-2.1508811,0.1057,0.4729017,2.7372105,21.638483,3,0.27272728,0,23,2,11,3,5,0.45454547,21,0,9.7236147,10.793406,5,5.1547008,5.4472647,6.1855578,0,0,0,0,0.97357017,7,0,-0.84823561,-0.25696081,-0.12057708,2.0009787,-0.95801747,-0.10922984,0.049707048,2.0999455,-0.49966335,-0.054299999,0.22571087,2.4080327,6.6245341,3.658016,3.658016,1.9820406,1.9820406,-3.2487915,0,2.564868,6.1696267,0,14,14,1,0,12,5.6122451,5.3254437,15.851,7.6063313,7.3634377,10.047329,2,0,1,0,1.952,-4.8751001,6.2630386,0,1,0,1,0,3,0,0,0,0.61381352,-0.61381352,0.18853542,0.41407254,21.303349,135.59784,62.769024,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.16520776,0,0,0.83479226,0,263.14359,43.473358,0,0,219.67021,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,263.14359,0,0,0,263.14359,0,4,1,0,0,0,0.83333331,2.0608001,0,6.2486277,0,0,0,131.58875,0,0,0,150.74756,6.7756,0,6.2486277,0,0,0,0,0,282.3363,70.660004,0.61674827,4.4594316,2.7192059,6.8317947,263.14359,234.54292,62.769024,0,0,0,179.0712,21.303349,62.769024,240.44,226,13,50 C(=C)(C)C1CC=C(C)CC1,Cyclohexene 1-methyl-4-(1-methylethenyl)-,DSSTox2DMolFile,6.6430001,138-86-3,28.268688,0,0,1,1,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.2807817,-2.696497,-0.0091275238,0.046064518,2.6389494,-2.5538938,0.123,0.13631085,2.7838542,-2.4267833,0.1057,0.20767193,2.9123664,17.491312,1,0.1,0,26,2,10,2,1,0.1,24,0,7.5604777,6.9831276,6.9831276,7.5604777,4.6983771,4.009202,4.009202,4.6983771,1,1,0.6482805,6,0,-0.78806567,-0.22731471,-0.11393548,2.4512727,-0.66973978,-0.086928293,-0.037,2.5982575,-0.51883453,-0.054299999,-0.0094848843,2.7036085,0,1.4762142,1.4762142,3.8141346,3.8141346,-4.2226634,0,1.3862942,4.3903341,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.8171058,2.807452,1.8497888,1.9138697,0,0,1,0,3.6040001,-3.0050199,4.4996467,0,1,6,1,1,2,0,0,0,0.13545337,-0.13545337,0.21705234,0.35549173,108.45092,0,0,0,0,0,0,49.634022,0,0,0,0,0,0,1,0.3139706,0,0,0.68602943,0,158.08495,49.634022,0,0,108.45092,0,0.5,1,0,0,0,0,1,0,0,0,1,0,158.08495,0,0,0,158.08495,0,3,0,1,0,0,0,3.3089001,0,0,0,0,4.4107962,6.37115,0,17.643185,56.605217,98.752823,4.5911999,0,0,4.4107962,6.37115,0,74.248398,0,98.752823,0,0.72192812,4.321928,2.3442218,6.3056221,158.08495,185.27473,0,0,0,0,158.08495,0,0,136.23799,120,11,46 O=C(O)CN(CC(=O)O)CC(=O)O,Glycine N N-bis(carboxymethyl)-,DSSTox2DMolFile,2.7360001,139-13-9,22.473137,0,0,2,4,7,0,0,0,22,6,13,13,3,38.55862,1.7526646,0,0,6,0,0,9,0,1,6,0,0,3.895556,-2.5208707,-0.51567763,0.45727575,2.5453827,-2.7204936,-0.48978317,0.39226127,2.3398747,-2.2746756,-0.30528545,0.58577096,2.7793529,14.692863,6,0.5,0,21,3,12,4,6,0.5,18,0,10.430721,6.6349196,3.6213202,3.8533711,5.9135914,3.2925363,1.0606601,1.2247449,0,0,1.0309895,6,0,-0.8027935,-0.48125502,0.10249857,2.1991518,-0.97501862,-0.47734806,0.036170315,2.032676,-0.50135535,-0.24192245,0.21082792,2.4120014,8.3529348,12.99476,4.246263,-4.0540528,-1.5654345,0.2263421,0,2.8638082,4.183691,-1.9999213,1.987149,14,1.0027912,14.011413,13,6.4533334,8.333333,10.353063,5.0324931,6.3832707,4.0078244,7,3,1,0,-1.318,0.52405,4.0036364,0,1,0,1,0,6,0,0,0,1.4706854,-1.4706854,0.21591529,0.17683221,0,0,0,60.898518,0,0,44.125496,0,0,40.700764,0,0,40.700764,0,0.54498583,0.43664363,0.21832182,0.45501417,0.5633564,0.23669234,101.59928,81.401527,40.700764,84.826263,105.02402,44.125496,0.5,1,0,0,0,0,1,0,0,0,1,0,186.42554,0,0,0,186.42554,0,3,0,0,0,0,0.07692308,-1.4578,0,26.360706,71.586647,131.47441,0,0,0,0,0,0,3.9347401,71.586647,3.1243138,76.155678,0,0,0,78.55513,0,115.14,0.5894835,4.5849624,2.5766213,7.1046243,186.42554,176.59442,0,0,0,0,60.898518,44.125496,81.401527,191.13899,270,12,54 Oc1ccc(C(CC(C)(C)C)(C)C)cc1,Phenol 4-(1 1 3 3-tetramethylbutyl)-,DSSTox2DMolFile,6.3600001,140-66-9,40.111446,0,0,1,1,1,0,6,0,37,1,2,15,14,41.33931,1.1172787,0,0,14,0,0,22,0,0,1,0,0,2.55023,-2.7766209,0.00019722083,0.11103039,2.7166338,-2.6692276,0.07387016,0.123,2.8292141,-2.5175419,0.1057,0.19984762,2.9789436,24.050554,2,0.13333334,6,37,0,15,4,3,0.2,31,0,11.690234,10.463721,10.016508,10.690234,6.7061253,5.5020809,5.2784739,6.1287751,0,0,0.69109595,8,0,-0.80552924,-0.24805537,-0.11686914,2.7077487,-0.76183879,-0.16267261,-0.037,2.8368249,-0.53360492,-0.07189057,-0.0036561547,2.9514425,0.86825883,3.7091391,1.9135878,5.4254594,5.4252305,-4.6783428,0,3.2520053,6.4686532,-0.0027212158,9.5640535,14,1.0189685,0.0016245042,13.066667,4.47259,4.1652894,11.045362,3.7317986,3.4385221,2.7479379,1,1,1,0,4.7379999,-5.1033902,6.4461975,0,1,6,1,1,3,0,0,0,0.21696229,-0.21696229,0.60318661,0.87551916,194.46773,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.18932845,0,0,0.81067157,0,250.3187,47.392448,0,0,202.92625,0,0.5,1,0,0,0,0,1,0,0,0,1,0,250.3187,0,0,0,250.3187,0,4,0,1,0,0,1,4.1059999,25.385227,0,0,0,3.185575,0,0,70.572739,18.868406,171.8735,6.5204802,0,25.385227,0,8.4290028,0,89.441139,0,166.63008,20.23,0.56650949,4.9068904,2.7803383,7.5119777,250.3187,266.46515,0,0,0,0,236.75179,0,13.566921,206.32899,366,19,76 O=C(OCC)C,Acetic acid ethyl ester,DSSTox2DMolFile,2.0780001,141-78-6,13.978344,1,1,0,0,1,0,0,0,14,0,1,6,3,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.6925194,-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 ClCCCCl,Propane 1 3-dichloro-,DSSTox2DMolFile,2.6059999,142-28-9,13.640758,1,1,0,0,0,0,0,0,11,0,0,5,5,15.789085,1.4353714,0,0,3,2,0,6,0,0,0,0,0,2.1906097,-2.4482381,-0.068993412,0.042979397,2.4519999,-2.4274552,0.123,0.48050451,2.5038092,-2.205646,0.1057,0.42105657,2.7042854,7.3992419,2,0.5,0,10,0,4,4,2,0.5,10,0,4.1213202,4.3891072,2.1213202,2.1213202,2.4142137,2.6035674,1,1,0,0,1.0547254,4,0,-0.74612635,-0.22730722,-0.1170206,1.7772483,-0.77749425,-0.037,0.24745019,1.8954571,-0.50550139,-0.054299999,0.23713875,2.0292668,0.71483165,1.4943248,1.4943248,1.8905017,1.8905017,-1.4548945,0,0,2.3422387,0,14,14,1,0,5,4,4,8.9139929,8.3510389,10.410944,14.888219,0,0,1,0,1.84,-1.32287,2.589654,1,1,0,1,0,2,0,0,0,0.2273414,-0.2273414,0.42302105,0.5,15.808495,36.239403,0,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.53199297,0,0,0.468007,0,111.21179,59.163895,0,0,52.047897,0,0.5,1,0,0,0,0,1,0,0,0,1,0,111.21179,0,0,0,111.21179,0,2,1,0,0,0,1,1.8541,0,0,0,38.366875,0,0,0,0,18.868406,78.297287,2.6057,0,0,0,0,0,18.868406,38.366875,78.297287,0,0.90438145,3,1.8464394,4.1464396,111.21179,101.39037,0,0,0,0,111.21179,0,0,112.987,20,2,14 O(CCCC)CCCC,Butane 1 1'-oxybis-,DSSTox2DMolFile,3.7,142-96-1,26.884274,1,0,0,1,1,0,0,0,27,0,1,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,2.5950828,-2.6294892,-0.037454709,0.055963311,2.5722053,-2.5666335,0.090961143,0.123,2.669281,-2.3844633,0.1057,0.10616669,2.8129625,21.593725,6,0.75,0,26,0,8,8,6,0.75,26,0,6.9497476,6.6508889,6.2426405,6.2426405,4.4142137,3.9915638,3.4142137,3.4142137,0,0,0.67168015,8,0,-0.81785047,-0.19857843,-0.10403669,2.2694652,-0.82873416,-0.088781044,-0.037,2.3590739,-0.53123873,-0.06954173,-0.054299999,2.4778078,1.4354649,2.0907454,2.0907454,2.2608471,2.2608471,-1.6044885,0,0,3.9850125,0,14,14,1,0,9,8,8,9,8,8,8,1,0,1,0,3.0020001,-1.8215801,4.1346292,0,1,0,1,0,6,0,0,0,0.35377699,-0.35377699,0.4018262,1,122.05088,0,44.116947,0,0,0,0,0,0,0,0,0,0,2.503756,0.985156,0.014843971,0.014843971,0.014843971,0.985156,0,166.16783,2.503756,2.503756,2.503756,166.16783,0,0.5,1,0,0,0,0,1,0,0,0,1,0,168.67159,0,0,0,168.67159,0,4,0,0,0,0,0,2.6032,0,0,10.999887,41.852516,0,0,0,0,75.473625,66.652031,4.0634999,10.999887,0,0,0,0,75.473625,41.852516,66.652031,9.2299995,0.71696228,4,2.7942088,5.9168892,168.67159,166.87555,2.503756,0,0,0,166.16783,0,2.503756,130.231,120,6,30 ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,1 3 4-Metheno-2H-cyclobuta(cd)pentalen-2-one 1 1a 3 3a 4 5 5 5a 5b 6-decachlorooctahydro-,DSSTox2DMolFile,6.3940001,143-50-0,40.202,0,0,2,2,1,0,0,0,21,0,1,21,18,25.800104,1.2285764,0,0,10,10,0,0,0,0,1,0,0,2.060313,-2.806673,-0.61767328,0.51015687,3.2916665,-3.0351355,-0.27940029,1.0750216,3.0802927,-2.6021802,-0.141582,1.0710751,3.4941239,5.158,0,0,0,25,1,25,2,0,0,24,0,16.077351,16.747183,5,5.0773501,9.1547003,9.3735914,3.5,3.5773504,4,4,1.4040496,6,0,-0.71999967,-0.43809351,-0.033432797,2.8779852,-1.0225049,-0.27701509,0.63360339,2.8436978,-0.54677349,0.0079650087,0.55921251,3.1561928,4.11163,0,0,6.7941318,6.7941318,-7.7406325,0,0.68993264,8.0136986,0,14,14,1,0,13.44,2.2222223,0.44999999,23.783325,4.0392013,0.83466393,4.5745544,1,0,1,0,5.7183599,-8.3748503,7.9522958,1,1,14,0,5,0,3,0,0,1.3691127,-1.3691127,0.13276577,0.21432517,0,0,0,8.458519,0,0,0,0,59.163895,236.65558,0,0,13.566921,0,0.95731592,0.9733879,0.042684089,0.042684089,0.026612097,0,304.27798,309.38638,13.566921,13.566921,8.458519,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,317.84491,0,0,0,317.84491,0,4,1,5,0,0,0.095238097,4.6181998,0,5.6876111,23.862217,0,0,0,0,0,0,391.48645,8.8115997,23.862217,0,0,0,0,0,5.6876111,391.48645,17.07,0.51002371,5.643856,2.1849604,8.5988407,317.84491,349.44562,13.566921,0,0,0,295.81946,8.458519,13.566921,490.63898,604,72,164 O=[N+]([O-])c1c(C)c(C(=O)N)cc([N+](=O)[O-])c1,Benzamide 2-methyl-3 5-dinitro-,DougDB3DMolFile,3.135,148-01-6,26.05755,1,1,0,0,1,0,6,0,23,1,2,16,9,44.025913,1.9141701,0,0,8,0,0,7,0,3,5,0,0,2.825423,-2.2522137,-0.44417024,0.39894438,2.380904,-2.4639778,-0.25644541,0.46294844,2.4430871,-2.0198362,-0.15436721,0.61343783,2.6081629,10.462449,3,0.1875,6,23,3,16,1,3,0.1875,14,0,12.455666,8.1677198,4.6547008,5.3009648,7.3411117,4.0750103,2.4047005,3.2103434,0,0,0.9965477,6,0,-0.81666297,-0.4418515,0.034608662,2.305114,-1.3703395,-0.26245824,0.12799062,2.3520081,-0.49545261,-0.15786242,0.23742461,2.526304,7.5909777,8.2470751,3.4867413,1.4609374,1.4609374,-2.6419363,0,6.6370478,5.4035401,0,14,14,1,0,14.0625,5.5576558,3.25,9.3886967,3.599436,2.057056,2.1121259,8,2,1,0,1.087,-3.3779299,5.0428462,1,1,6,1,1,3,0,0,0,1.3993068,-1.3993068,0.21213847,0.1884087,29.408449,28.281641,15.808495,0,0,26.348633,0,0,0,17.742489,0,0,81.429016,0,0.45845473,0.4983024,0.40915254,0.54154527,0.5016976,0.13239273,91.241074,99.171509,81.429016,107.77765,99.847221,26.348633,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,199.01872,0,0,0,199.01872,0,4,1,1,0,0,0.0625,0.91031998,32.897186,19.430016,0,101.87002,30.233366,0,0,35.286369,0,38.839512,5.30057,38.033447,0,101.87002,6.37115,38.410683,35.286369,5.2587838,33.326015,134.73,0.54356444,5,2.5552752,7.7445035,199.01872,218.85956,13.566921,0,0,17.742489,86.89769,80.81163,31.30941,225.15999,408,25,78 S=C1Sc2c(N1)cccc2,2(3H)-Benzothiazolethione,NIH3DMolFile,4.494,149-30-4,22.553965,1,1,0,0,1,0,6,0,15,1,2,10,7,25.342234,1.6894822,0,0,7,0,0,5,0,1,0,0,2,2.0153861,-2.1752696,-0.60623544,0.69136661,2.2501168,-2.1627638,-0.49803615,0.89280474,2.4552424,-1.8247448,-0.43832219,1.0237014,2.6953504,9.5460348,0,0,6,16,1,11,0,0,0,9,0,6.9746914,6.7588906,3.809401,4.5604777,4.8601732,4.1644678,1.8273503,2.6498299,0,0,0.91679174,5,0,-0.8100509,-0.38817134,0.10976622,2.0105369,-0.98735595,-0.272883,0.33155268,2.2212598,-0.4016774,-0.17185529,0.44333699,2.4022191,2.0388069,2.8929331,0.69898021,2.360153,2.360153,-3.0043697,0,4.7894564,4.6090088,0,14,14,1,0,6.6942148,2.5599999,1.2409972,6.2102399,2.3532014,1.1322008,1.4613945,1,1,1,0,2.073,-3.45242,4.6554384,0,1,10,1,2,0,0,0,0,0.25974819,-0.25974819,0.44987336,0.66819978,78.070251,6.6995511,31.384512,0,0,0,0,0,19.760618,0,5.6825762,0,0,0,1,0.17968673,0,0,0.82031327,0,141.5975,25.443193,0,0,116.15432,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.5975,0,0,0,141.5975,0,3,0,2,0,0,0.2,2.4891,0,18.01075,0,0,0,1.5507339,0,70.572739,0,80.16832,4.85217,0,0,1.5507339,0,20.767498,70.572739,0,77.411568,44.119999,0.76016748,4.4594316,2.1091723,6.3333778,141.5975,176.93877,31.384512,0,0,5.6825762,93.878746,10.651674,37.067089,167.256,108,11,52 O(C)c1cc(O)ccc1,Phenol 3-methoxy-,DSSTox2DMolFile,3.48,150-19-6,19.258345,1,1,0,0,2,0,6,0,17,1,3,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.2859735,-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 Cl/C=C/Cl,Ethene 1 2-dichloro- (E)- (9CI),DSSTox2DMolFile,2.6440001,156-60-5,9.2135859,1,1,0,0,0,0,0,0,6,0,0,4,4,9.5097752,1.5849625,0,0,2,2,0,2,0,0,0,0,0,2.1664503,-1.8060626,-0.37581816,0.36618137,1.8195082,-1.5798905,-0.032090377,0.77268237,2.0869634,-1.474269,-0.045401569,0.73800743,2.1723692,3.0264139,0,0,0,5,1,3,1,0,0,4,0,3.4142137,3.4224873,1.1547005,1.4142135,1.9142135,1.6426407,0.33333334,0.5,0,0,1.1456032,3,0,-0.66844386,-0.28375477,-0.016090706,1.2334495,-0.48820463,-0.0074465666,0.44176519,1.538255,-0.35369626,0.010623434,0.39546657,1.5936313,0.59395802,0.72900397,0.72900397,1.9826703,1.9826703,-1.5414337,0,1.105656,1.8664793,0,14,14,1,0,4,3,4,6.8925638,6.4196711,11.614971,11.061998,0,0,1,0,1.202,-1.1604199,2.0706477,0,1,1,1,0,0,0,0,0,0.16085336,-0.16085336,0.5,0.5,0,36.239403,0,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.6201452,0,0,0.37985483,0,95.403297,59.163895,0,0,36.239403,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,95.403297,0,0,0,95.403297,0,2,0,0,0,0,1,1.9352,0,0,0,0,0,0,0,35.916431,0,78.297287,2.0846,0,0,0,0,0,35.916431,0,78.297287,0,0.95443398,2.5849626,1.4591479,3.4464393,95.403297,82.862892,0,0,0,0,95.403297,0,0,96.944,10,1,10 o1c2c(c3c1cccc3)c1c(cc2)cccc1,Benzo(b)naphtho(1 2-d)furan,NIH3DMolFile,4.737,205-39-0,35.629929,0,0,1,1,0,0,17,0,27,0,0,17,14,31.162682,1.1541734,0,0,16,0,0,10,0,0,1,0,0,1.6050501,-2.1849096,-0.68199652,0.66569984,2.2156956,-1.966992,-0.52374905,0.82586956,2.4451969,-1.8286984,-0.48352069,0.87587047,2.5815396,12.84807,0,0,20,30,0,20,0,0,0,10,0,11.242276,9.1817513,8.7735023,10.53517,8.4326534,5.7236323,5.3153839,7.6161566,0,0,0.73529452,8,0,-0.82827276,-0.43093041,0.072350994,2.4365125,-0.54233462,-0.2687788,0.18176982,2.6557939,-0.3995927,-0.20976342,0.21851549,2.783083,0.50818473,2.9996085,2.9996085,4.4094095,4.4094095,-4.6583805,0,9.038619,6.7957525,0,14,14,1,0,10.88,4.2806182,1.696052,7.2274866,2.7629197,1.0696824,1.1746451,1,0,1,0,4.8280001,-6.55477,6.8753104,1,1,20,1,4,0,1,0,0,0.45349666,-0.45349666,0.32039431,1,166.9191,0,16.917038,0,0,0,0,0,0,0,0,0,0,2.503756,0.9865635,0.0134365,0.0134365,0.0134365,0.9865635,0,183.83614,2.503756,2.503756,2.503756,183.83614,0,0.5,1,0,0,0,0,1,0,0,0,1,0,186.3399,0,0,0,186.3399,0,4,0,4,0,0,0,4.7392001,0,0,0,0,0,9.5073462,0,196.39612,0,0,7.1226001,9.5073462,0,0,0,19.964279,176.43184,0,0,13.14,0.58005506,5.321928,2.6804557,7.9026637,186.3399,283.11783,0,0,0,0,166.9191,19.420795,0,218.25499,453,29,98 s1c2c(c3c1cccc3)c1c(cc2)cccc1,Benzo(b)naphtho(1 2-d)thiophene,Smiles,6.027,205-43-6,37.727928,0,0,1,1,0,0,17,0,27,0,0,17,17,31.162682,1.1541734,0,0,16,0,0,10,0,0,0,0,1,1.6050501,-2.2017622,-0.64549959,0.70397395,2.1938698,-1.9665167,-0.48814091,0.88026202,2.4701977,-1.8279815,-0.44559655,0.94471037,2.6065862,13.21207,0,0,20,30,0,20,0,0,0,10,0,11.242276,9.9982471,8.7735023,10.53517,8.4326534,6.5401292,5.3153839,7.6161566,0,0,0.76055658,8,0,-0.75964957,-0.40627033,0.080259942,2.4233081,-0.54233211,-0.23946221,0.23317066,2.6808729,-0.39953026,-0.19198689,0.28622517,2.8101146,0.10102668,2.1028478,2.1028478,5.0283442,5.0283442,-5.3025208,0,9.1504421,7.2818937,0,14,14,1,0,10.88,4.2806182,1.696052,8.0159483,3.0879786,1.2030164,1.4560634,0,0,1,1,5.6430001,-6.60987,7.4012408,1,1,20,1,4,0,1,0,0,0.16871883,-0.16871883,1,0.3435401,0,0,0,19.760618,0,0,0,166.9191,8.3692026,0,0,0,0,0,1,0.89868891,0,0,0.10131108,0,195.04892,175.2883,0,0,19.760618,0,0.5,1,0,0,0,0,1,0,0,0,1,0,195.04892,0,0,0,195.04892,0,4,0,4,0,0,0,5.2076998,0,0,0,0,0,0,0,188.21529,0,31.277687,7.6837001,0,0,0,0,11.783439,176.43184,0,31.277687,0,0.58005506,5.321928,2.6804557,7.9026637,195.04892,294.83932,0,0,0,0,195.04892,0,0,234.32199,453,29,98 c12c3cccc1-c1c(-c2ccc3)cccc1,Fluoranthene,DSSTox2DMolFile,6.2600002,206-44-0,34.82793,0,0,1,1,0,0,16,0,26,0,0,16,16,24.992151,0.9612366,0,0,16,0,0,10,0,0,0,0,0,1.6972517,-2.1917841,-0.61779684,0.66593909,2.3024409,-1.9627953,-0.49760357,0.7947365,2.5526714,-1.8300085,-0.45879215,0.85408783,2.6861634,10.93207,0,0,17,29,0,19,0,0,0,12,0,10.53517,8.7735023,8.7735023,10.53517,7.9494896,5.5653839,5.5653839,7.9494896,0,0,0.70534575,6,0,-0.74971199,-0.38787469,0.070649549,2.4642053,-0.54226345,-0.24695645,0.15818745,2.6911006,-0.40087759,-0.19796993,0.19293334,2.8196406,0,2.9403584,2.9403584,4.2360797,4.2360797,-5.9997396,0,8.7540741,6.5774493,0,14,14,1,0,9.9722996,3.75,1.3780422,6.4366078,2.3415258,0.83914739,0.94196779,0,0,1,0,5.0739999,-6.4700198,6.569407,1,1,19,1,4,0,0,0,0,0,0,0,0,171.33618,0,0,0,0,0,0,171.33618,0,0,0,0,0,0,1,0,0,0,1,0,171.33618,0,0,0,171.33618,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,171.33618,0,0,0,171.33618,0,4,0,4,0,0,0,4.4871998,0,0,0,0,0,0,0,194.32007,0,0,6.8378,0,0,0,0,17.888229,176.43184,0,0,0,0.60591632,5.2479277,2.4481418,7.7454724,171.33618,272.45645,0,0,0,0,171.33618,0,0,202.256,364,29,94 S=P(OC)(OC)Oc1ccc([N+](=O)[O-])cc1,Phosphorothioic acid O O-dimethyl O-(4-nitrophenyl) ester,DSSTox2DMolFile,7.2360001,298-00-0,32.387932,1,0,0,1,3,0,6,0,26,0,3,16,9,53.382511,2.0531735,0,0,8,0,0,10,0,1,5,1,1,2.3809984,-2.3615606,-0.46849832,0.33182749,2.4129639,-2.2838516,-0.33210942,0.45015612,2.6368482,-2.0701139,-0.15842748,0.64018941,2.7512186,24.27607,5,0.3125,6,26,1,16,4,5,0.3125,19,0,12.181798,10.364242,5.309401,5.9831276,7.504149,6.7170782,1.8213673,2.6329932,0,0,0.99923521,9,0,-0.70103306,-0.41481784,-0.065349184,2.2090497,-0.8090834,-0.26546264,0.07985957,2.3726177,-0.49113777,-0.16675004,0.18760051,2.4863701,7.0057716,6.9929881,6.9929881,2.1695755,2.1695755,-3.198329,1.3024621,4.437417,6.3352857,0,14,14,1,0,14.0625,6.0743804,4.0767999,13.85456,5.978313,4.0091863,5.176681,6,0,1,0,2.3840001,-3.6115301,6.3245611,1,1,6,1,1,5,0,0,0,1.5502727,-1.5502727,0.21490656,0.29526719,31.616989,35.645023,0,8.458519,71.316856,6.6995511,15.590208,0,0,0,13.997915,0,33.931049,33.008488,0.35849437,0.3234075,0.26747504,0.64150566,0.67659247,0.37403059,89.718445,80.937454,66.939537,160.54616,169.32715,93.606621,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,250.2646,0,0,0,250.2646,0,5,1,1,0,0,0.875,2.4909,6.9216304,7.0856161,56.537235,50.935009,0,70.767738,0,70.572739,0,20.927311,6.2027402,20.928877,6.9216304,50.935009,5.2434282,2.7567475,70.572739,0,126.38885,105.6,0.54356444,5,3.0079274,7.6744533,250.2646,253.32373,13.997915,0,0,0,153.73694,82.529739,13.997915,263.20999,473,22,76 S=P(OCC)(OCC)Oc1nc(C(C)C)nc(C)c1,Phosphorothioic acid O O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester,DSSTox2DMolFile,8.1820002,333-41-5,46.258652,0,0,3,4,4,0,6,0,40,0,4,19,10,70.864021,1.7716005,0,0,12,0,0,21,0,2,3,1,1,2.6256635,-2.503334,-0.25655642,0.061251566,2.5099654,-2.4163842,-0.0050206566,0.123,2.6666236,-2.2693293,0.1057,0.379944,2.7986233,37.685349,7,0.36842105,6,40,0,19,6,7,0.36842105,34,0,14.466255,13.754472,9.0689144,9.4307213,8.8979959,8.8971767,3.9349396,4.2960944,0,0,0.87029797,9,0,-0.76129889,-0.37045479,-0.098748431,2.4423385,-0.80775052,-0.24503101,-0.037,2.5575483,-0.51842618,-0.12070206,0.025185229,2.7021253,7.9179835,6.9032388,6.9032388,2.395936,2.4003491,-3.6850054,1.2989117,3.264302,8.1368809,0.010766209,14,8.9632359,1.0612987,0.0064532352,17.052631,7.6952662,5.4791913,17.571915,7.9432826,5.6633615,7.3462462,5,0,1,0,2.6329999,-3.39906,8.2612104,0,1,6,1,1,7,0,0,0,1.4579874,-1.4579874,0.22953346,0.31390256,117.6338,54.125034,11.190562,0,57.066479,0,15.590208,0,0,0,4.6659718,20.697096,0,33.008488,0.59754372,0.18590991,0.17104907,0.40245628,0.81409007,0.23140721,187.61537,58.371555,53.705582,126.36227,255.60608,72.656685,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,313.97763,0,0,0,313.97763,0,5,0,1,0,0,0.47368422,3.5847199,6.9216304,33.57106,56.537235,41.852516,5.0846677,0,4.4107962,17.643185,0,184.37181,7.9022999,13.843261,40.492691,0,14.310064,0,17.643185,41.852516,222.25119,85.559998,0.48546076,5.2479277,3.0364769,8.2177067,313.97763,325.38626,20.697096,0,0,0,215.87578,77.404762,20.697096,304.35098,720,26,90 S=C1NC(=O)CN1,4-Imidazolidinone 2-thioxo-,NIST2DMolFile,3.7679999,503-87-7,13.849172,1,1,0,0,2,0,0,0,11,2,4,7,1,23.298861,2.1180782,0,0,3,0,0,4,0,2,1,0,1,2.317549,-2.2232041,-0.50304025,0.47398427,2.4284742,-2.5101342,-0.49973363,0.59710819,2.1528289,-1.9605721,-0.23272549,0.75278413,2.7441683,7.7908282,0,0,0,11,2,7,0,0,0,9,0,5.276021,4.3400998,1.7071068,1.8618073,3.2876937,2.2736034,0.35355338,0.40824831,0,0,1.0388085,4,0,-0.8408339,-0.42200205,0.098697238,1.837994,-1.1990863,-0.50888598,0.17785491,1.660561,-0.47365367,-0.18072097,0.32632497,2.1529799,4.2784581,6.4009571,1.5285926,-0.58007288,-0.5800705,-0.55163044,0,2.2066734,2.81497,-1.1095134e-005,11.954863,14,1.0001377,6.6145644e-006,5.1428571,1.8518518,1.1851852,4.1811738,1.4450408,0.88290751,0.86313808,3,2,1,0,-1.125,-1.37544,2.7895529,0,1,5,1,1,0,0,0,0,0.65634036,-0.65634036,0.41733381,0.40924275,0,13.166624,31.384512,20.299505,0,12.949531,0,0,0,0,5.6825762,5.6825762,13.566921,0,0.68657333,0.24268985,0.18737541,0.3134267,0.75731015,0.12605128,70.533218,24.932074,19.249496,32.199028,77.800171,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,102.73225,0,0,0,102.73225,0,2,0,1,0,0,0.42857143,-1.0093,36.0215,5.5433049,23.862217,18.439579,0,0,0,0,0,45.192028,2.87444,23.862217,0,36.0215,0,0,0,23.982883,45.192028,73.220001,0.86312056,3.8073549,1.7170408,5.2595143,102.73225,107.92365,44.951431,0,0,11.365152,20.299505,26.116156,56.316586,116.144,41,4,32 ClC#N,Cyanogen chloride ((CN)Cl),DSSTox2DMolFile,6.151,506-77-4,5.04,1,1,0,0,1,0,0,0,3,0,1,3,1,4.7548876,1.5849625,0,0,1,1,0,0,0,1,0,0,0,2.1338935,-1.0971206,-0.45277968,0.32217047,1.2277298,-0.95210135,-0.20190971,0.61052382,1.4851992,-0.73546159,-0.059559789,0.72015089,1.6036705,1.08,0,0,0,2,0,2,1,0,0,1,1,2.7071068,2.0811069,0.5,0.70710677,1.4142135,0.79055351,0,0,0,0,1.111951,2,0,-0.52401662,-0.33025897,0.096878834,0.75739682,-0.47898009,-0.057115097,0.4463605,1.0314467,-0.21438299,0.086781718,0.53278238,1.123619,1.7708032,0,0,1.2254068,1.2254068,-1.1028389,0,1.2863691,1.1938332,0,14,14,1,0,3,2,0,2.9045439,1.8817244,0,1.8218503,1,0,1,0,0.53100002,-0.78915,1.2896773,0,1,0,1,0,0,0,0,0,0.17808723,-0.17808723,0.96666527,1,29.581947,0,0,22.610712,0,0,0,0,0,0,17.742489,0,0,0,1,0.25369918,0,0,0.74630082,0,69.93515,17.742489,0,0,52.192661,0,0.5,1,0,0,0,0,1,0,0,0,1,0,69.93515,0,0,0,69.93515,0,1,0,0,0,0,1,0.70628399,0,0,0,47.976135,0,0,0,0,0,39.148643,1.1466,0,31.059357,0,16.916779,0,0,0,39.148643,23.790001,0.99107605,2,0.91829586,2.5,69.93515,55.282108,17.742489,0,0,0,29.581947,22.610712,17.742489,61.471001,4,0,6 S=C=NC(=O)c1ccccc1,Benzoyl isothiocyanate,NIST2DMolFile,4.934,532-55-8,22.215965,1,1,0,0,3,0,6,0,16,0,3,11,6,28.39036,1.7743975,0,0,8,0,0,5,0,1,1,0,1,2.2498667,-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 S=C(NC)NC,Urea 1 3-dimethyl-2-thio-,NIH3DMolFile,3.8,534-13-4,15.714344,1,1,0,0,1,0,0,0,14,2,3,6,2,22.548082,1.6105772,0,0,3,0,0,8,0,2,0,0,1,2.8371687,-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,4.7919998,534-52-1,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.6951237,-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 O(C)c1cc(N)ccc1,Benzenamine 3-methoxy-,DSSTox2DMolFile,5.6430001,536-90-3,20.223137,1,1,0,0,1,0,6,0,18,1,2,9,7,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.2859735,-2.2743037,-0.57649791,0.53570926,2.2009192,-2.3328924,-0.49697948,0.6621787,2.3728886,-1.9712728,-0.38367924,0.73054248,2.518374,11.094863,1,0.11111111,6,18,0,9,1,1,0.11111111,12,0,6.6902347,5.2949996,4.309401,4.9831276,4.3256984,2.7224147,1.8213673,2.6329932,0,0,0.75950432,5,0,-0.81229365,-0.39172164,0.00026786941,2.0094359,-1.3343123,-0.28979731,0.13009541,2.183274,-0.48331967,-0.19808084,0.14074782,2.3106792,1.9729309,4.605361,1.9655027,1.0943674,1.0943674,-1.2764623,0,3.4923596,3.6521568,0,14,14,1,0,7.1111112,3.2396693,2,4.9395695,2.1326251,1.24856,1.1704721,2,2,1,0,1.227,-1.15614,3.6916363,1,1,6,1,1,1,0,0,0,0.42798245,-0.42798245,0.42325839,0.76557064,63.233978,15.158071,0,35.658428,0,0,0,0,0,17.742489,0,0,0,2.503756,0.98135656,0.15075755,0.018643463,0.018643463,0.84924245,0,131.79297,20.246246,2.503756,2.503756,114.05048,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.29672,0,0,0,134.29672,0,3,0,1,0,0,1,1.2774,43.897076,0,0,0,0,35.383869,0,70.572739,0,8.0001755,3.7406399,0,10.999887,0,5.2434282,2.7567475,103.46992,0,35.383869,35.25,0.7642045,4.1699252,2.1498685,6.0047355,134.29672,150.20718,2.503756,0,0,17.742489,114.05048,0,20.246246,123.155,88,9,40 Cl/C=C/CCl,1-Propene 1 3-dichloro-,DSSTox2DMolFile,4.3920002,542-75-6,12.307172,1,1,0,0,0,0,0,0,9,0,0,5,5,13.774438,1.530493,0,0,3,2,0,4,0,0,0,0,0,2.2878823,-2.1593318,-0.29199407,0.28731745,2.1656339,-2.1210375,-0.11447354,0.64224303,2.2566731,-1.8794367,-0.11079416,0.61589813,2.4595056,5.2128282,1,0.25,0,8,1,4,2,1,0.25,7,0,4.1213202,4.1295943,1.8618073,2.1213202,2.4142137,2.198019,0.74158162,1,0,0,1.0547254,4,0,-0.71909434,-0.28890002,-0.034307513,1.540568,-0.75344563,-0.11097624,0.31173798,1.7239364,-0.44022304,-0.10360896,0.29504895,1.8497583,0.62947512,1.0974814,1.0974814,2.1446233,2.1446233,-1.6730152,0,0.92533737,2.2966535,0,14,14,1,0,5,4,4,7.6436286,6.8925638,8.1776352,10.536839,0,0,1,0,1.622,-1.39367,2.5501103,1,1,1,1,0,1,0,0,0,0.19018595,-0.19018595,0.64006186,0.5705573,15.808495,18.119701,18.119701,0,0,0,0,0,29.581947,29.581947,0,0,0,0,1,0.53199297,0,0,0.468007,0,111.21179,59.163895,0,0,52.047897,0,0.5,1,0,0,0,0,1,0,0,0,1,0,111.21179,0,0,0,111.21179,0,2,1,0,0,0,1,1.9777,0,0,0,19.183437,0,0,0,35.601398,0,78.297287,2.5713,0,0,0,0,0,35.601398,19.183437,78.297287,0,0.90438145,3,1.8464394,4.1464396,111.21179,101.39037,0,0,0,0,111.21179,0,0,110.971,20,2,14 S=C=NCC,Isothiocyanic acid ethyl ester,NIST2DMolFile,5.3070002,542-85-8,12.613965,1,1,0,0,2,0,0,0,10,0,2,5,2,16.854753,1.6854753,0,0,3,0,0,5,0,1,0,0,1,2.3488734,-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 Clc1c(N)ccc(Cl)c1,Benzenamine 2 4-dichloro-,DSSTox2DMolFile,5.434,554-00-7,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-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 Oc1c(C)cccc1C,Phenol 2 6-dimethyl-,DSSTox2DMolFile,4.0380001,576-26-1,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4796133,-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 Nc1c(CC)cccc1,Aniline o-ethyl- (8CI),DougDB3DMolFile,4.178,578-54-1,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.3545578,-2.4318254,-0.45672867,0.52234578,2.3755512,-2.3902249,-0.33838117,0.6403147,2.4957905,-2.1624081,-0.31115463,0.67099017,2.6597056,11.365277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.5938582,5.0165076,5.6902347,4.342535,3.1766856,2.8880105,3.7651849,0,0,0.69648081,5,0,-0.81190687,-0.3301836,0.028886974,2.1437287,-1.3344474,-0.20411524,0.13055494,2.2892611,-0.51298064,-0.16307671,0.14325297,2.4379199,0.99692929,3.5201044,0.91263419,1.9510894,1.9510894,-1.7985859,0,3.3093593,3.9018738,0,14,14,1,0,7.1111112,3.2396693,1.704142,4.9395695,2.1326251,1.0638617,1.1704721,1,2,1,0,2.0050001,-1.78145,3.9442208,1,1,6,1,1,1,0,0,0,0.11334256,-0.11334256,0.58273607,0.8886916,76.833931,6.6995511,0,0,0,0,0,33.825527,0,17.742489,0,0,0,0,1,0.38169834,0,0,0.61830169,0,135.1015,51.56802,0,0,83.533485,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1015,0,0,0,135.1015,0,3,0,1,0,0,1,1.83117,32.897186,0,0,0,3.185575,18.868406,0,70.572739,0,36.082764,4.0232401,0,0,0,3.185575,2.7567475,122.33833,0,33.326015,26.02,0.7642045,4.1699252,2.0751474,6.0174446,135.1015,158.07326,0,0,0,17.742489,117.35902,0,17.742489,121.183,86,10,40 C(\C)(/C)=C\1/CC=C(C)CC/1,Cyclohexene 3-methyl-6-(1-methylethylidene)- (9CI),DSSTox2DMolFile,4.7280002,586-62-9,28.268688,0,0,1,1,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.2902019,-2.6110623,0.0027109203,0.033937387,2.5486252,-2.4354985,0.123,0.13217179,2.723067,-2.3263459,0.1057,0.17601407,2.8384199,17.491312,0,0,0,26,2,10,2,0,0,24,0,7.5604777,7.1986704,7.1986704,7.5604777,4.6983771,4.0075836,4.0075836,4.6983771,0,0,0.6482805,6,0,-0.78489923,-0.19333512,-0.12606262,2.4012382,-0.59788215,-0.068170711,-0.037,2.565495,-0.50474787,-0.054299999,-0.025943929,2.6642404,0,1.5116503,1.5116503,3.8045244,3.8045244,-4.245441,0,1.3862944,4.3903341,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.8171058,2.807452,1.8497888,1.9138697,0,0,1,0,3.461,-2.6417799,4.5156178,0,1,7,1,1,1,0,0,0,0.17627214,-0.17627214,0.26496753,0.28999576,135.65083,0,0,0,0,0,0,20.225574,2.2085397,0,0,0,0,0,1,0.14191176,0,0,0.85808825,0,158.08495,22.434114,0,0,135.65083,0,0.5,1,0,0,0,0,1,0,0,0,1,0,158.08495,0,0,0,158.08495,0,3,0,1,0,0,0,3.4530001,0,0,0,0,0,9.5567245,0,17.643185,56.605217,99.978043,4.5981998,0,0,0,9.5567245,0,74.248398,0,99.978043,0,0.72192812,4.321928,2.3442218,6.3056221,158.08495,185.27473,0,0,0,0,158.08495,0,0,136.23799,120,11,46 Nc1ccc(CC)cc1,Aniline p-ethyl- (8CI),DSSTox2DMolFile,6.1290002,589-16-2,22.514723,1,1,0,0,0,0,6,0,20,1,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2327912,-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 S=C=NCCCC,Isothiocyanic acid butyl ester,NIST2DMolFile,5.428,592-82-5,18.801138,1,1,0,0,2,0,0,0,16,0,2,7,4,23.861034,1.4913146,0,0,5,0,0,9,0,1,0,0,1,2.4939721,-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 S=C(NC)N,Pseudourea 1-methyl-2-thio- (7CI),NIST2DMolFile,3.977,598-52-7,12.620758,1,1,0,0,1,0,0,0,11,2,3,5,1,18.543972,1.6858157,0,0,2,0,0,6,0,2,0,0,1,2.6693285,-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=[N+]([O-])c1c([N+](=O)[O-])cccc1C,Benzene 1-methyl-2 3-dinitro-,DSSTox2DMolFile,5.441,602-01-7,21.728758,1,1,0,0,0,0,6,0,19,0,0,13,9,35.549362,1.8710191,0,0,7,0,0,6,0,2,4,0,0,2.7205067,-2.2269828,-0.42180091,0.52147913,2.3702779,-2.1409876,-0.30679417,0.62064838,2.4510098,-2.0078428,-0.23869835,0.69065315,2.5628343,9.0712423,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,6.7594709,4.2320509,4.8533711,6.036581,3.4215274,2.2440169,3.0605135,0,0,0.9601354,5,0,-0.72454512,-0.41813895,0.054396417,2.2053852,-0.8151648,-0.18576121,0.13690254,2.2914786,-0.49231902,-0.14431316,0.1767,2.4083543,5.5826592,3.0156243,3.0156243,2.3963363,2.3963363,-2.8613362,0,5.4393635,4.4461432,0,14,14,1,0,11.076923,4.4814816,2.4793389,7.5857816,2.960686,1.5882212,1.7276244,6,0,1,0,2.0699999,-3.1258099,4.246376,1,1,6,1,1,2,0,0,0,1.0325363,-1.0325363,0.34443802,0.25000402,61.02544,26.073103,0,0,0,0,13.399102,0,0,0,0,0,67.862099,0,0.51733589,0.40307793,0.40307793,0.48266408,0.59692204,0.079586141,87.098541,67.862099,67.862099,81.2612,100.49764,13.399102,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.35974,0,0,0,168.35974,0,3,1,1,0,0,0,1.81142,0,14.171232,0,101.87002,3.185575,0,0,52.929554,0,38.839512,4.4487801,14.171232,0,101.87002,3.185575,5.513495,52.929554,0,33.326015,91.639999,0.6193822,4.7004399,2.2834418,7.1379809,168.35974,183.39809,0,0,0,0,100.49764,67.862099,0,182.13499,228,19,62 Clc1c(Cl)c(Cl)cc(Cl)c1Cl,Benzene pentachloro-,DSSTox2DMolFile,4.6739998,608-93-5,22.126793,0,0,1,1,0,0,6,0,12,0,0,11,11,15.900134,1.3250113,0,0,6,5,0,1,0,0,0,0,0,2.6751878,-2.0731037,-0.6930604,0.6493246,2.1448393,-1.8240604,-0.19684246,1.1923267,2.4217899,-1.7322949,-0.21015081,1.1450171,2.493773,3.193207,0,0,6,12,0,11,1,0,0,6,0,8.5938578,8.7468176,3.0773504,3.5938582,5.036581,4.4120836,1.5773503,2.1498299,0,0,1.2121171,5,0,-0.67393982,-0.41758958,0.0015130708,1.8550779,-0.48189998,0.0078686886,0.66885942,2.1715031,-0.36299366,0.028847504,0.57974207,2.224622,1.3292139,0.28520799,0.28520799,5.2497053,5.2497053,-4.8938375,0,4.0627484,4.7854581,0,14,14,1,0,9.090909,3.1640625,1.6,13.66015,4.9518285,2.5942335,6.1493378,0,0,1,0,4.895,-5.0563302,4.9000664,0,1,6,1,1,0,1,0,0,0.40395394,-0.40395394,0.19896474,0.20128249,15.808495,22.598732,0,0,0,0,0,0,147.90973,0,0,0,0,0,1,0.79386079,0,0,0.20613919,0,186.31696,147.90973,0,0,38.407227,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,186.31696,0,0,0,186.31696,0,3,0,1,0,0,1,4.9535999,0,0,0,0,0,0,17.503033,17.643185,0,195.74323,5.1492,0,0,0,17.503033,0,17.643185,0,195.74323,0,0.68403846,4.4594316,2.1073608,6.6431947,186.31696,205.69878,0,0,0,0,186.31696,0,0,250.33899,140,17,54 Clc1c([N+](=O)[O-])ccc(Cl)c1,Benzene 2 4-dichloro-1-nitro-,DSSTox2DMolFile,4.6599998,611-06-3,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.4838595,-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 Clc1cc(Cl)cc([N+](=O)[O-])c1,Benzene 1 3-dichloro-5-nitro-,NIST2DMolFile,4.408,618-62-2,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.4734974,-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 S=C=NCc1ccccc1,Benzene (isothiocyanatomethyl)-,DSSTox2DMolFile,6.54,622-78-6,22.747551,1,1,0,0,2,0,6,0,17,0,2,10,7,25.835384,1.5197284,0,0,8,0,0,7,0,1,0,0,1,2.0570743,-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 S=C(NCC)N,Urea 1-ethyl-2-thio-,NIST2DMolFile,3.872,625-53-6,15.714344,1,1,0,0,1,0,0,0,14,2,3,6,2,22.548082,1.6105772,0,0,3,0,0,8,0,2,0,0,1,2.6925194,-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 Clc1cc(Cl)cc(N)c1,Benzenamine 3 5-dichloro-,DSSTox2DMolFile,5.1599998,626-43-7,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4033213,-2.1994829,-0.63776124,0.62885529,2.1466031,-2.3216794,-0.29309151,0.98277587,2.3650489,-1.8451245,-0.29131201,0.98687708,2.5004146,5.6460352,0,0,6,14,0,9,1,0,0,8,0,6.8533711,6.077188,3.2320509,3.8533711,4.1815405,3.1546195,1.7320508,2.4494898,0,0,0.98833424,4,0,-0.81132531,-0.39655259,0.028682154,1.9062049,-1.334216,-0.10692436,0.40852281,2.1341145,-0.4062309,-0.078105532,0.41472408,2.2461984,1.5701702,2.9701142,0.46712863,2.5505159,2.5505159,-2.541172,0,3.7427428,3.8605444,0,14,14,1,0,7.1111112,2.7222223,2,7.0133772,2.6796961,1.9651537,2.088191,1,2,1,0,2.529,-2.5743401,3.952908,1,1,6,1,1,0,0,0,0,0.26470876,-0.26470876,0.27091819,0.3790696,47.425484,15.739044,0,0,0,0,0,0,59.163895,17.742489,0,0,0,0,1,0.54905319,0,0,0.45094678,0,140.07091,76.90638,0,0,63.164528,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,140.07091,0,0,0,140.07091,0,3,0,1,0,0,0,2.5755999,32.897186,0,0,0,0,0,7.0012131,52.929554,0,81.054039,4.08744,0,0,0,7.0012131,2.7567475,85.826744,0,78.297287,26.02,0.7642045,4.1699252,1.9591479,6.0257225,140.07091,158.83189,0,0,0,17.742489,122.32842,0,17.742489,162.019,84,9,42 ClC(Cl)(Cl)CCl,Ethane 1 1 1 2-tetrachloro-,DSSTox2DMolFile,3.845,630-20-6,13.573586,1,1,0,0,0,0,0,0,8,0,0,6,5,12,1.5,0,0,2,4,0,2,0,0,0,0,0,3.1684899,-2.2355559,-0.082096808,0.0098297726,2.3770344,-2.2921498,0.24376123,0.68949997,2.4076726,-1.9857187,0.21173491,0.58530003,2.6438496,3.8664141,0,0,0,7,0,5,3,1,0.2,7,0,5.2071066,5.7426805,1.2071068,1.2071068,2.5606601,2.8561773,0.35355338,0.35355338,0,0,1.3742032,3,0,-0.65322936,-0.24209681,-0.14954394,1.576942,-0.82719433,0.068550557,0.52950001,1.7803481,-0.44887948,0.049384482,0.4253,1.9017259,1.1892331,1.0736322,1.0736322,2.9805903,2.9805903,-2.4926739,0,0,2.6971045,0,14,14,1,0,6,1.6326531,5.3333335,14.570714,4.7226477,18.175859,11.468724,0,0,1,0,2.3520801,-2.7635801,2.9116883,1,1,0,1,0,0,0,0,0,0.3537237,-0.3537237,0.60210037,0.3100723,0,0,18.119701,0,0,0,0,0,88.745842,29.581947,0,0,0,0,1,0.86720383,0,0,0.13279615,0,136.44749,118.32779,0,0,18.119701,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,136.44749,0,0,0,136.44749,0,2,1,0,0,0,1,2.5954001,0,0,0,19.183437,0,0,0,0,0,156.59457,3.1010001,0,0,0,0,0,0,19.183437,156.59457,0,0.85240519,3.321928,1.5058231,4.7979026,136.44749,120.67647,0,0,0,0,136.44749,0,0,167.84999,28,3,24 O=C(N(C)C)N(C)C,Urea 1 1 3 3-tetramethyl-,NIST2DMolFile,1.603,632-22-4,19.803516,1,1,0,0,1,0,0,0,20,0,1,8,4,29.809372,1.4904686,0,0,5,0,0,12,0,2,1,0,0,3.5117028,-2.5348899,-0.10416514,0.045286994,2.4306223,-2.66325,0.123,0.123,2.3067186,-2.2361486,0.1057,0.1057,2.7167809,18.036484,2,0.2857143,0,19,1,7,2,2,0.2857143,18,0,6.7320509,5.8026752,4.5,4.5773501,3.5534179,2.4401922,0,0,0,0,0.75621825,4,0,-0.84563714,-0.30114347,-0.11471301,2.074435,-0.9807694,-0.10172856,-0.037,2.0063097,-0.50723684,-0.085381217,-0.054299999,2.3158221,3.8866735,5.2316842,5.2316842,-0.026751379,-0.026751379,-0.4684501,0,1.2919829,3.2893622,0,14,14,1,0,8,3.1111112,2.8125,6.075695,2.2558057,1.957204,1.7131984,3,0,1,0,-0.419,0.60764998,3.2381523,0,1,0,1,0,0,0,0,0,0.84394962,-0.84394962,0.38387135,0.35367519,0,0,135.59784,0,0,0,17.440542,0,0,0,0,13.566921,0,0,0.8138867,0.081431508,0.081431508,0.1861133,0.91856849,0.1046818,135.59784,13.566921,13.566921,31.007463,153.03839,17.440542,0.5,1,0,0,0,0,1,0,0,0,1,0,166.6053,0,0,0,166.6053,0,2,0,0,0,0,0.75,0.2296,0,11.078584,0,0,0,131.58875,0,0,0,23.862217,3.277,23.862217,6.2486277,0,0,0,0,4.8299561,131.58875,23.549999,0.75787848,3.8073549,1.9437546,5.6679201,166.6053,137.61635,13.566921,0,0,0,135.59784,17.440542,13.566921,116.164,65,8,32 Clc1c(Cl)c(N)ccc1Cl,Benzenamine 2 3 4-trichloro- (9CI),DSSTox2DMolFile,5.4299998,634-67-3,20.867172,0,0,1,1,0,0,6,0,14,1,1,10,9,25.038307,1.7884505,0,0,6,3,0,4,0,1,0,0,0,2.5725961,-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 Clc1c(Cl)c(Cl)cc(N)c1Cl,Benzenamine 2 3 4 5-tetrachloro-,NIST2DMolFile,5.5570002,634-83-3,22.380379,0,0,1,1,0,0,6,0,14,1,1,11,10,25.038307,1.7884505,0,0,6,4,0,3,0,1,0,0,0,2.6751878,-2.1781328,-0.65685284,0.61002749,2.1744597,-2.3155787,-0.16563001,1.1252242,2.4259367,-1.8220975,-0.18304709,1.0983071,2.5296626,4.2996211,0,0,6,14,0,11,1,0,0,8,0,8.5938578,8.1902742,3.0773504,3.5938582,5.036581,4.1338124,1.5773503,2.1498299,0,0,1.1588622,5,0,-0.8052336,-0.40645471,0.0007952181,1.9280875,-1.3341686,-0.02661196,0.57910848,2.2051115,-0.40508112,-0.060395543,0.54105538,2.2879765,2.1958122,2.587086,0.17584562,3.8364348,3.8364348,-3.8668582,0,4.077126,4.7146935,0,14,14,1,0,9.090909,3.1640625,1.6,11.602071,4.1407156,2.1404414,4.3673525,1,2,1,0,3.631,-4.0429201,4.8109164,1,1,6,1,1,0,0,0,0,0.42187959,-0.42187959,0.19501324,0.23575975,15.808495,24.778538,0,0,0,0,0,0,136.07028,0,0,0,0,0,1,0.7702499,0,0,0.22975008,0,176.6573,136.07028,0,0,40.587032,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,176.6573,0,0,0,176.6573,0,3,0,1,0,0,0,3.8824,32.897186,0,0,0,0,0,14.002426,17.643185,0,159.35132,5.0894399,0,0,0,14.002426,2.7567475,50.540371,0,156.59457,26.02,0.68403846,4.4594316,2.1073608,6.6431947,176.6573,196.64546,0,0,0,17.742489,158.91483,0,17.742489,230.909,140,17,54 Clc1c(Cl)cc(Cl)cc1Cl,Benzene 1 2 3 5-tetrachloro-,DSSTox2DMolFile,5.1329999,634-90-2,20.613586,0,0,1,1,0,0,6,0,12,0,0,10,10,17.509775,1.4591479,0,0,6,4,0,2,0,0,0,0,0,2.5427721,-2.0877488,-0.68335372,0.65895748,2.1295772,-1.8529297,-0.28910899,1.0752159,2.39364,-1.7508411,-0.28812945,1.0675554,2.4772177,3.8664141,0,0,6,12,0,10,1,0,0,6,0,7.7236147,7.6902742,3.1547005,3.7236147,4.6090608,3.9224873,1.6547005,2.2996597,0,0,1.1450063,5,0,-0.68969858,-0.4129003,0.027400391,1.8431884,-0.49484342,-0.10076986,0.53549767,2.1363926,-0.37166417,-0.073100455,0.47790259,2.2024791,1.0621281,0.53173655,0.53173655,4.5739636,4.5739636,-4.210741,0,3.893327,4.3580837,0,14,14,1,0,8.1000004,2.9387755,1.75,11.139882,4.1908894,2.569701,4.6686015,0,0,1,0,4.3439999,-4.3220401,4.5028396,0,1,6,1,1,0,0,0,0,0.32529017,-0.32529017,0.24215809,0.25266334,31.616989,18.078985,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.70423245,0,0,0.29576755,0,168.02376,118.32779,0,0,49.695976,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.02376,0,0,0,168.02376,0,3,0,1,0,0,1,4.3002,0,0,0,0,0,0,14.002426,35.286369,0,156.59457,4.6482,0,0,0,14.002426,0,35.286369,0,156.59457,0,0.72192812,4.321928,2.0634208,6.3502398,168.02376,186.79199,0,0,0,0,168.02376,0,0,215.894,110,13,48 Clc1c(Cl)cc(N)c(Cl)c1,Aniline 2 4 5-trichloro- (8CI),NIST2DMolFile,4.7620001,636-30-6,20.867172,0,0,1,1,0,0,6,0,14,1,1,10,9,25.038307,1.7884505,0,0,6,3,0,4,0,1,0,0,0,2.5164964,-2.1870065,-0.64088202,0.62741065,2.160984,-2.3169506,-0.28178671,1.0118471,2.3963788,-1.8321142,-0.28141519,1.0223532,2.5160081,4.9728279,0,0,6,14,0,10,1,0,0,8,0,7.7236147,7.1337309,3.1547005,3.7236147,4.6090608,3.6442158,1.6547005,2.2996597,0,0,1.0826681,5,0,-0.80575007,-0.39844117,0.02708286,1.9172686,-1.3341863,-0.096486807,0.446771,2.1705847,-0.40509173,-0.10846441,0.45860815,2.2676356,1.9371182,2.9132586,0.4964411,3.1300514,3.1300514,-3.165432,0,3.8962884,4.2857866,0,14,14,1,0,8.1000004,2.9387755,1.75,9.2396278,3.404613,2.0530882,3.1457357,1,2,1,0,3.0799999,-3.30863,4.3885794,1,1,6,1,1,0,0,0,0,0.34327912,-0.34327912,0.23725367,0.28982237,31.616989,20.258791,0,0,0,0,0,0,106.48833,0,0,0,0,0,1,0.67242718,0,0,0.32757282,0,158.36411,106.48833,0,0,51.875778,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,158.36411,0,0,0,158.36411,0,3,0,1,0,0,0,3.2290001,32.897186,0,0,0,0,0,10.50182,35.286369,0,120.20268,4.5884399,0,0,0,10.50182,2.7567475,68.183556,0,117.44593,26.02,0.72192812,4.321928,2.1110144,6.3436699,158.36411,177.73868,0,0,0,17.742489,140.62163,0,17.742489,196.46399,111,13,48 P(=O)(N(C)C)(N(C)C)N(C)C,Phosphoric triamide hexamethyl-,DSSTox2DMolFile,1.429,680-31-9,30.294273,1,1,0,0,1,0,0,0,29,0,1,11,6,45.558136,1.5709702,0,0,6,0,0,18,0,3,1,1,0,4.5270915,-2.6744003,-0.068455406,0.031988464,2.632401,-2.7171111,-0.054059859,0.123,2.7086532,-2.3624632,0.1057,0.1057,2.9608295,34.055725,3,0.30000001,0,28,0,10,4,3,0.30000001,28,0,9.2320509,9.0915298,6,6,4.8301272,5.031004,0,0,0,0,0.81724185,4,0,-0.79729402,-0.264723,-0.12801154,2.4445031,-1.2965562,-0.28979021,-0.037,2.4753656,-0.50723684,-0.094267696,-0.054299999,2.7107701,7.0184612,6.9259119,6.9259119,-0.35432196,-0.35432196,-0.81850207,1.293234,0,4.9721022,0,14,14,1,0,11,3.5999999,1.9753087,12.834567,4.2687359,2.3757441,4.9806705,4,0,1,0,-2.187,1.5791301,4.906713,0,1,0,1,0,3,0,0,0,0.75734454,-0.75734454,0.37656519,0.25728115,0,203.39676,0,0,0,14.452634,0,0,0,0,15.729136,0,0,0,0.93812519,0.067339823,0,0.061874837,0.93266016,0.061874837,219.1259,15.729136,0,14.452634,217.8494,14.452634,0.5,1,0,0,0,0,1,0,0,0,1,0,233.57854,0,0,0,233.57854,0,2,0,0,0,0,0.81818181,-0.29089999,22.433765,0,0,0,0,197.38312,0,0,0,9.0278978,4.7981,22.433765,0,0,0,0,0,0,206.41103,26.790001,0.64681429,4.321928,1.9649808,6.6596909,233.57854,197.07753,15.729136,0,0,0,203.39676,14.452634,15.729136,179.20399,142,18,50 O=[N+](OCCOCCO[N+](=O)[O-])[O-],Ethanol 2 2'-oxybis- dinitrate,DSSTox2DMolFile,3.3380001,693-21-0,20.188343,1,0,0,1,1,0,0,0,21,0,1,13,6,38.587181,1.8374848,0,0,4,0,0,8,0,2,7,0,0,2.9234202,-2.4851317,-0.13209601,0.0569181,2.4887183,-2.6000509,0.0067525366,0.123,2.3667176,-2.2730124,0.1057,0.33669999,2.688071,14.365656,8,0.66666669,0,20,2,12,6,8,0.66666669,18,0,10.104448,6.5805922,2.8284271,2.8284271,6.1258979,3.2501457,1,1,0,0,1.1360264,10,0,-0.8063882,-0.31352711,-0.1030819,2.0519547,-0.88965428,-0.21843401,-0.037,1.9688735,-0.54895431,-0.069765672,0.1767,2.2286901,7.6169362,6.7197857,6.7197857,0.40036502,0.40036502,-1.09796,0,2.4305818,3.8986087,0,14,14,1,0,13,8.5917158,12,10.963294,7.13377,9.8328238,6.0161247,9,0,1,0,-0.21052,-1.52016,3.623008,0,1,0,1,0,8,1,0,0,1.1309737,-1.1309737,0.21605915,0.31087932,0,0,0,88.233894,18.461439,0,0,0,0,67.862099,11.804719,0,0,2.503756,0.88899428,0.43507361,0.013256792,0.11100572,0.56492639,0.097748928,167.90071,82.17057,2.503756,20.965195,106.69534,18.461439,0.5,1,0,0,0,0,1,0,0,0,1,0,188.86591,0,0,0,188.86591,0,5,1,0,0,0,0.38461539,-0.58039999,0,19.399897,33.437416,185.57504,0,0,0,0,0,0,3.67118,52.837311,0,101.87002,0,0,0,83.705032,0,119.33,0.5894835,4.5849624,3.2130334,7.0079575,188.86591,165.534,2.503756,0,0,0,106.69534,79.666817,2.503756,196.11499,344,10,50 Clc1c(Cl)ccc(NC(=O)CC)c1,Propanamide N-(3 4-dichlorophenyl)-,DSSTox2DMolFile,4.6389999,709-98-8,28.103136,0,0,1,1,1,0,6,0,22,1,2,13,10,39.048847,1.7749475,0,0,9,2,0,9,0,1,1,0,0,2.3127129,-2.4014025,-0.59161335,0.53327358,2.4123373,-2.4143531,-0.46931022,0.83062989,2.4751728,-2.1510692,-0.33112976,0.86740601,2.6763856,12.296863,2,0.15384616,6,22,1,13,2,3,0.23076923,15,0,9.8449354,8.6151924,5.4391575,6.1378284,6.130229,4.6367116,2.7986941,3.5816815,0,0,0.93290108,8,0,-0.81318718,-0.40067998,0.063626871,2.1363461,-0.99748367,-0.2126994,0.25874379,2.2898252,-0.50897896,-0.17044061,0.28188556,2.4423213,2.44368,4.882761,2.3673162,3.2142334,3.2142334,-3.3683102,0,4.6969199,5.3620858,0,14,14,1,0,11.076923,5.0242214,3.3240998,10.189106,4.5869565,3.015574,3.5951529,2,1,1,0,2.891,-3.2646799,5.5218067,0,1,6,1,1,2,0,0,0,0.64448845,-0.64448845,0.39675489,0.41924015,76.833931,31.547539,0,0,0,12.949531,0,0,59.163895,0,0,5.6825762,13.566921,0,0.83879882,0.39256868,0.096370652,0.16120116,0.60743135,0.064830512,167.54536,78.413391,19.249496,32.199028,121.331,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,199.7444,0,0,0,199.7444,0,4,0,1,0,0,0.07692308,3.3419001,0,23.269535,23.862217,0,0,0,7.0012131,52.929554,18.868406,114.38005,5.53827,23.862217,0,0,7.0012131,20.767498,71.797958,5.2587838,111.62331,29.1,0.6193822,4.7004399,2.7491567,7.0725861,199.7444,224.04411,13.566921,0,0,5.6825762,167.54536,12.949531,19.249496,218.08299,262,16,60 O=S1(=O)c2c(cccc2)C=C1,Benzo(b)thiophene 1 1-dioxide,NIH3DMolFile,4.0739999,825-44-5,22.584759,1,1,0,0,2,0,6,0,17,0,2,11,8,27.977093,1.6457114,0,0,8,0,0,6,0,0,2,0,1,2.1387148,-2.2783964,-0.58615524,0.69840705,2.4293611,-2.217931,-0.54100406,0.75805825,2.4861376,-1.874427,-0.47282511,0.83413887,2.7960005,13.035242,0,0,6,18,1,12,2,0,0,11,0,7.8973413,6.505343,4.4641018,5.3973413,5.2003069,4.7688379,2.4493587,3.5580783,0,0,0.89312857,5,0,-0.86429483,-0.43800482,0.091396585,2.2050679,-0.76844674,-0.38191658,0.14324766,2.285321,-0.40360096,-0.18180975,0.20127001,2.504091,3.157779,4.4258323,4.4258323,1.5490146,1.5490146,-2.2782629,1.3522789,3.9607317,4.3291607,0,14,14,1,0,7.6388888,2.5,1.2098299,6.5005703,2.0897141,0.9952063,1.2349393,2,0,1,0,1.146,-1.92054,4.3551092,0,1,10,1,2,0,0,0,0,0.99801594,-0.99801594,0.37092239,0.46700254,47.425484,0,33.825527,0,0,4.1846013,17.784555,0,6.5127993,0,0,0,0,32.016521,0.6191473,0.27181277,0.22586693,0.38085273,0.7281872,0.1549858,87.763809,38.529324,32.016521,53.98568,103.22017,21.969158,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.7495,0,0,0,141.7495,0,3,0,2,0,0,0.54545456,1.4446,0,48.171688,6.8792672,0,3.185575,1.5507339,0,86.581078,17.643185,0,4.26618,48.171688,0,1.5507339,3.185575,0,86.581078,17.643185,6.8792672,34.139999,0.71860999,4.5849624,2.0962405,6.6357594,141.7495,179.31573,32.016521,0,0,0,103.22017,6.5127993,32.016521,166.2,135,15,60 Cc1nc2c(cc(C)cc2)cc1,Quinoline 2 6-dimethyl-,DougDB3DMolFile,3.6170001,877-43-0,27.794724,1,1,0,0,1,0,10,0,23,0,1,12,11,27.934429,1.2145404,0,0,11,0,0,11,0,1,0,0,0,1.9685656,-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 Clc1c(O)c(Cl)c(Cl)cc1Cl,Phenol 2 3 5 6-tetrachloro-,DSSTox2DMolFile,5.6090002,935-95-5,21.415586,0,0,1,1,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,4,0,2,0,0,1,0,0,2.6751878,-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 ClC1(Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C1C2CO[SH0](=O)OC1,6 9-Methano-2 4 3-benzodioxathiepin 6 7 8 9 10 10-hexachloro-1 5 5a 6 9 9a-hexahydro- 3-oxide alpha-isomer (3alpha 5a beta 6alpha 9alpha 9a beta)-,NIST2DMolFile,5.5380001,959-98-8,38.226757,0,0,2,2,3,0,0,0,25,0,3,19,14,51.792641,2.0717056,0,0,9,6,0,6,0,0,3,0,1,2.1118207,-2.6234989,-0.63399553,0.45630816,2.9312515,-2.685909,-0.24706192,0.94298542,2.8654797,-2.4011178,-0.16495574,0.96953136,3.1639268,17.289242,0,0,0,27,1,21,2,0,0,26,0,14.215178,14.321764,5.0689139,5.2236147,8.6864109,8.4562111,2.9771802,3.1378639,4,2,1.2728387,7,0,-0.74973845,-0.40564212,-0.058817554,2.7180991,-0.90079558,-0.25302961,0.52950001,2.7572348,-0.52664232,-0.091364212,0.4253,2.9878643,5.6503844,4.6777225,4.6777225,3.6604733,3.6604733,-5.091239,1.0514126,1.1063112,7.347795,0,14,14,1,0,13.959184,3.7998538,1.28,21.923618,6.1135149,2.0978894,7.0542297,3,0,1,0,3.83236,-6.24405,7.6182494,1,1,14,1,3,0,0,0,0,1.1602054,-1.1602054,0.28314346,0.19857274,4.4170794,9.0394926,44.116947,0,0,0,23.136677,0,118.32779,75.172157,0,9.8901939,0,0,0.88374925,0.71590954,0.034812327,0.11625072,0.28409046,0.0814384,251.07347,203.39014,9.8901939,33.026871,80.710197,23.136677,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,284.10034,0,0,0,284.10034,0,4,1,3,0,0,0.10526316,3.6898,0,24.085844,40.047993,41.852516,8.8215923,7.0012131,0,0,0,234.89186,7.73634,41.17667,0,8.8215923,7.0012131,0,0,41.852516,257.84903,54.740002,0.51875818,5.3923173,2.5441034,8.2606421,284.10034,314.94955,25.898455,0,0,0,235.0652,23.136677,25.898455,406.92798,552,48,116 S(C)c1nc(NCC)nc(NCC)n1,1 3 5-Triazine-2 4-diamine N N'-diethyl-6-(methylthio)- (9CI),DougDB3DMolFile,3.6300001,1014-70-6,32.481895,1,0,0,1,3,0,6,0,29,2,5,14,6,46.668449,1.6092569,0,0,8,0,0,15,0,5,0,0,1,2.4088976,-2.458216,-0.39756811,0.35623428,2.3947356,-2.5145009,-0.35347238,0.42242306,2.4023502,-2.1835721,-0.16283543,0.60414839,2.6737692,23.958105,5,0.35714287,6,29,0,14,2,5,0.35714287,23,0,10.388906,9.4805994,5.9142137,6.1462646,6.7955551,5.8000784,1.4142135,1.4142135,0,0,0.85199898,8,0,-0.80394268,-0.41463664,0.0026588051,2.2065654,-0.98505741,-0.30956453,0.11932329,2.256655,-0.50821751,-0.15435492,0.19111489,2.4877183,8.7633677,7.4217558,4.0393977,-0.12925453,-0.12925453,-1.7596265,0,3.8851607,5.9581347,0,14,14,1,0,12.071428,6.4775085,3.96,10.168769,5.378602,3.2521019,3.9066973,5,2,1,0,0.14300001,-3.5241599,5.8203816,0,1,6,1,1,5,0,0,0,0.95693916,-0.95693916,0.23452803,0.19898233,58.816898,71.983521,0,13.166624,31.363148,0,0,0,19.760618,0,28.41288,0,0,0,0.85967505,0.21553782,0,0.14032497,0.78446215,0.14032497,192.14055,48.1735,0,31.363148,175.3302,31.363148,0.375,0.60000002,0,0,0,0,1,0,0,0,1,0,223.50369,0,0,0,223.50369,0,5,0,1,0,0,0.78571427,1.4571,0,86.37809,0,36.879158,0,32.384254,0,0,0,102.66975,5.9936399,0,50.35659,0.69307917,0,39.819687,0,36.879158,130.56274,62.73,0.59167278,4.8073549,2.7615118,7.3130331,223.50369,232.61647,17.047728,0,0,11.365152,150.56104,44.529774,28.41288,213.30901,318,17,62 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2C(Cl)C2OC12,2 5-Methano-2H-indeno(1 2-b)oxirene 2 3 4 5 6 7 7-heptachloro-1a 1b 5 5a 6 6a-hexahydro- (1aalpha 1bbeta 2alpha 5alpha 5abeta 6beta 6aalpha)-,DSSTox2DMolFile,6.21,1024-57-3,36.995964,0,0,2,2,1,0,0,0,23,0,1,18,16,39.56152,1.7200661,0,0,10,7,0,5,0,0,1,0,0,1.9566578,-2.5653217,-0.63182247,0.5346638,3.0402443,-2.6264899,-0.33229679,0.94337666,2.9458122,-2.3395574,-0.27633321,0.94206214,3.2610874,10.322035,0,0,0,26,1,21,2,0,0,25,0,13.248559,13.732254,5.3867512,5.5414519,8.203248,8.0217552,3.4940169,3.6547005,7,7,1.2628306,6,0,-0.73440719,-0.41893932,-0.0094399946,2.7505012,-0.90282708,-0.23053956,0.51830804,2.7838318,-0.52289718,-0.07753168,0.47948781,3.0135043,3.3528097,2.6177039,2.6177039,4.677834,4.677834,-5.536797,0,1.1062831,7.0255547,0,14,14,1,0,11.795918,2.72,0.78367347,18.854755,4.4644518,1.3114989,4.6764531,1,0,1,0,5.4643602,-6.5310402,7.2205496,1,1,14,1,4,0,0,0,0,1.0440937,-1.0440937,0.15992814,0.33753288,2.2085397,11.248033,12.978266,8.458519,0,0,0,0,118.32779,88.745842,0,0,0,2.503756,0.98975849,0.85726982,0.010241537,0.010241537,0.14273019,0,241.96698,209.57738,2.503756,2.503756,34.893356,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,244.47075,0,0,0,244.47075,0,4,1,4,0,0,0.11111111,4.4527001,0,0,28.663013,0,8.8215923,7.0012131,0,0,0,274.0405,7.5619001,10.999887,0,8.8215923,24.664339,0,0,0,274.0405,12.53,0.55642158,5.3923173,2.3023431,8.1232395,244.47075,304.30051,2.503756,0,0,0,241.96698,0,2.503756,389.31998,450,45,122 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2COS(=O)(=O)OC1,5-Norbornene-2 3-dimethanol 1 4 5 6 7 7-hexachloro- cyclic sulfate,NIST2DMolFile,5.3000002,1031-07-8,39.028759,0,0,3,3,4,0,0,0,26,0,4,20,14,54.66256,2.102406,0,0,9,6,0,6,0,0,4,0,1,2.0967348,-2.6228695,-0.56359905,0.4343572,2.9336154,-2.685909,-0.30495396,0.87182921,2.8673742,-2.4011178,-0.089472987,0.87572002,3.1675551,19.387241,0,0,0,28,1,22,2,0,0,27,0,15.137828,14.730013,5.0689139,5.2236147,8.999671,8.9562111,2.9771802,3.1378639,4,4,1.2894363,7,0,-0.74608481,-0.38478318,-0.062984943,2.7442951,-0.90083891,-0.31131089,0.44369075,2.7770991,-0.52664232,-0.091123328,0.41023481,3.0127776,5.6214089,5.6274605,5.6274605,4.3765755,4.3765755,-5.4404759,1.5410759,1.1063251,7.527894,0,14,14,1,0,14.917356,3.8475001,1.4328824,22.923721,6.042697,2.2862616,6.926055,4,0,1,0,4.4253602,-6.0945702,7.6938596,1,1,14,1,3,0,0,0,0,1.0868835,-1.0868835,0.25074902,0.16563442,4.4170794,9.0394926,44.116947,0,0,16.512768,0,0,150.34431,59.163895,9.8901939,0,0,0,0.94373548,0.74756336,0,0.056264494,0.25243664,0.056264494,276.97192,219.39839,0,16.512768,74.086288,16.512768,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,293.48468,0,0,0,293.48468,0,4,1,3,0,0,0.1,3.3559,0,48.171688,27.377857,41.852516,8.8215923,7.0012131,0,0,0,234.89186,7.8140802,65.262512,0,8.8215923,7.0012131,0,0,41.852516,245.17889,52.599998,0.49991596,5.4594316,2.6231129,8.4038763,293.48468,323.30328,41.906715,0,0,0,235.0652,16.512768,41.906715,422.927,641,50,124 P(=O)(O)(O)CNCC(=O)O,Glycine N-(phosphonomethyl)-,DSSTox2DMolFile,3.908,1071-83-6,19.354343,0,0,2,4,6,0,0,0,18,6,12,10,2,34.694122,1.9274513,0,0,3,0,0,8,0,1,5,1,0,3.2164783,-2.468791,-0.59441954,0.57492548,2.5533564,-2.6909165,-0.91822881,0.4930529,2.57988,-2.2143705,-0.4326207,0.69840246,2.8139677,18.801657,4,0.44444445,0,17,1,9,5,4,0.44444445,16,0,8.1986704,5.9139919,1.9142135,1.9915638,4.416502,4.1847968,0.35355338,0.40824831,0,0,1.1722741,6,0,-0.77922899,-0.46421447,0.12205442,2.0581481,-1.2941753,-0.60385352,0.016858067,2.0129843,-0.48878002,-0.24671346,0.21889986,2.2870412,7.371099,13.569359,3.093863,-5.0395575,-2.2251048,0.71056879,1.2617345,0.95458889,3.6238141,-1.9997538,1.5590583,14,1.0027537,23.919617,10,4,9.1428576,10.807381,4.3630614,10.047956,4.7153268,6,4,1,0,-2.2090001,1.6107,3.4176095,0,1,0,1,0,4,0,0,0,1.1947483,-1.1947483,0.29756898,0.21762817,0,0,0,20.299505,0,0,50.195518,0,0,19.249496,0,47.187408,13.566921,0,0.26278609,0.53159094,0.40368634,0.73721391,0.46840903,0.33352757,39.549004,80.00383,60.75433,110.94984,70.495026,50.195518,0.5,1,0,0,0,0,1,0,0,0,1,0,150.49886,0,0,0,150.49886,0,3,1,0,0,0,0.60000002,-2.2744,83.058456,7.7454643,23.862217,59.435219,0,0,0,0,0,14.799472,3.1863101,46.295982,42.613937,43.395977,0,0,0,41.795456,14.799472,106.86,0.68007702,4.1699252,2.517863,6.2744012,150.49886,137.34756,0,0,0,0,42.119526,28.375498,80.00383,169.073,139,7,42 P(=O)(OCC(CCCC)CC)(Oc1ccccc1)Oc1ccccc1,Phosphoric acid 2-ethylhexyl diphenyl ester,DSSTox2DMolFile,6.3829999,1241-94-7,60.041412,0,0,3,4,4,0,12,0,52,0,4,25,20,73.602341,1.4154296,0,0,20,0,0,27,0,0,4,1,0,1.9109615,-2.7226498,-0.61018831,0.62102622,2.6789415,-2.6347296,-0.53807992,0.73195606,2.7921801,-2.4765642,-0.46792564,0.77590483,2.9264932,43.702587,11,0.42307693,12,53,0,26,8,11,0.42307693,41,0,17.959972,15.861021,12.886387,14.338653,12.149108,10.34814,7.4603257,9.2719517,1,1,0.7849251,12,0,-0.79841334,-0.38509196,0.061313853,2.6570837,-1.29589,-0.26386139,0.15265813,2.7874928,-0.53305298,-0.21605732,0.16900006,2.8996458,3.4481401,6.1639214,6.1639214,6.4742904,6.4742904,-6.1467056,1.3506315,6.4861183,10.39025,0,14,14,1,0,21.301775,11.658402,8.0443211,18.742723,10.200419,7.0087743,7.647346,4,0,1,1,5.9840002,-6.0617299,10.553624,0,1,12,0,2,11,2,0,0,0.82866859,-0.82866859,0.5152446,0.30364668,282.34436,16.917038,22.058474,0,0,0,18.713068,0,0,15.729136,0,9.3319435,4.6659718,0,0.91153455,0.080395535,0.037856761,0.088465452,0.91960448,0.050608691,337.04901,29.727053,13.997915,32.710983,340.03296,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,369.76001,0,0,0,369.76001,0,6,0,2,0,0,0.83999997,5.4152999,36.277027,0,6.9216304,20.926258,4.4107962,0,0,176.43184,75.473625,93.833725,10.0318,29.355396,13.843261,4.4107962,10.486856,0,251.90547,20.926258,83.34687,44.759998,0.41335541,5.7004399,3.3900797,9.0201635,369.76001,427.03436,29.727053,0,0,0,321.31989,18.713068,29.727053,362.40601,1596,32,118 Cc1c2c(sc1)cccc2,Benzo(b)thiophene 3-methyl- (8CI)(9CI),NIH3DMolFile,4.756,1455-18-1,24.074345,0,0,1,1,0,0,9,0,18,0,0,10,10,22.529325,1.2516291,0,0,9,0,0,8,0,0,0,0,1,2.0612402,-2.2260742,-0.56268519,0.58476752,2.2256,-2.0561349,-0.43757012,0.74239099,2.4469612,-1.9316735,-0.39372039,0.80397242,2.5862806,11.025656,0,0,10,19,0,11,1,0,0,9,0,6.9746914,6.6114964,5.3867512,6.2675848,4.8770099,4.1855044,2.8660254,3.9687619,0,0,0.77381176,5,0,-0.77443314,-0.36972293,0.039912075,2.1243999,-0.60047317,-0.22678062,0.18306597,2.3602109,-0.47824073,-0.17153437,0.2279848,2.4874785,0.083924808,1.0643529,1.0643529,3.1096623,3.1096623,-3.1142626,0,4.6300192,4.5132174,0,14,14,1,0,6.6942148,2.5599999,1.12,5.5955977,2.0925002,0.89877331,1.1708789,0,0,1,0,3.286,-3.0457799,4.6498947,0,1,10,1,2,0,0,0,0,0.19763726,-0.19763726,0.84823453,0.37293005,29.408449,0,0,19.760618,0,0,0,67.651054,21.969158,0,0,0,0,0,1,0.64572865,0,0,0.35427135,0,138.78928,89.620216,0,0,49.169067,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,138.78928,0,0,0,138.78928,0,3,0,2,0,0,1,3.2097199,0,0,0,0,3.185575,0,0,89.707504,0,64.603706,4.6561999,0,0,0,3.185575,3.3187551,86.388748,0,64.603706,0,0.76016748,4.4594316,2.0432658,6.3442574,138.78928,181.13577,0,0,0,0,138.78928,0,0,148.229,106,12,52 S=C(NCCCC)N,Urea 1-butyl-2-thio-,NIH3DMolFile,3.849,1516-32-1,21.901516,1,1,0,0,1,0,0,0,20,2,3,8,4,29.809372,1.4904686,0,0,5,0,0,12,0,2,0,0,1,2.7370529,-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 Clc1cc(C)c(O)cc1,Phenol 4-chloro-2-methyl-,DSSTox2DMolFile,5.6919999,1570-64-5,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.4091668,-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 Clc1c(O)c(C)cc(Cl)c1,o-Cresol 4 6-dichloro- (8CI),DougDB3DMolFile,5.6149998,1570-65-6,21.482758,0,0,1,1,1,0,6,0,16,1,2,10,9,26.838741,1.6774213,0,0,7,2,0,6,0,0,1,0,0,2.5427721,-2.2642879,-0.5660547,0.55896384,2.2511516,-2.0980017,-0.23361903,0.93734151,2.4599061,-1.9827321,-0.23432803,0.92487377,2.5535848,7.3992419,0,0,6,16,0,10,1,0,0,10,0,7.7236147,6.8697009,4.1547008,4.7236147,4.6090608,3.5122008,2.1547005,2.8770101,0,0,0.97935456,5,0,-0.75610906,-0.36840981,0.017507857,2.0134428,-0.76185369,-0.11757643,0.42445791,2.2440186,-0.4785499,-0.067095101,0.41909719,2.3236721,1.4369159,2.8433607,1.1039982,2.9507194,2.9566424,-2.8170476,0,3.6659517,4.1527853,-0.042044725,8.3576336,14,1.1905184,0.025607772,8.1000004,2.9387755,1.75,8.4487906,3.0808337,1.842157,2.6029317,1,1,1,0,3.1500001,-2.6519799,4.2865548,0,1,6,1,1,0,0,0,0,0.35169795,-0.35169795,0.39069,0.53852218,63.233978,9.0394926,8.458519,0,0,0,0,0,59.163895,0,13.566921,0,0,0,1,0.47393122,0,0,0.52606881,0,153.4628,72.730812,0,0,80.731987,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.4628,0,0,0,153.4628,0,3,0,1,0,0,0,3.0074201,25.385227,0,0,0,3.185575,0,7.0012131,35.286369,0,116.86673,4.2863798,0,25.385227,0,15.430216,0,35.286369,0,111.62331,20.23,0.72192812,4.321928,2.0634208,6.3502398,153.4628,174.58641,0,0,0,0,139.89589,0,13.566921,177.03,110,13,48 FC(F)(F)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1,p-Toluidine alpha alpha alpha-trifluoro-2 6-dinitro-N N-dipropyl-,DSSTox2DMolFile,6.2399998,1582-09-8,41.727688,0,0,2,3,0,0,6,0,39,0,0,23,18,76.515198,1.9619281,0,0,13,0,3,16,0,3,4,0,0,3.1602342,-2.6428306,-0.25828469,0.052920267,2.5862868,-2.669842,0.033500001,0.42019999,2.6298733,-2.3683698,0.1057,0.33669999,2.8552213,25.592312,7,0.30434781,6,39,2,23,6,8,0.34782609,31,0,17.784092,12.591655,8.4831276,9.052042,10.628447,6.9194336,4.3189139,5.0025487,0,0,0.97364116,9,0,-0.82328099,-0.41828468,-0.11697014,2.64939,-0.98111343,-0.1265,0.26019999,2.7255287,-0.52522135,-0.054299999,0.1767,2.8673484,7.3681169,4.8550611,4.8550611,4.1806369,4.1806369,-4.6961708,0,5.7118196,7.6614656,0,14,14,1,0,21.043478,8.909091,5.5,16.33699,6.8311534,4.1775932,4.8521953,7,0,1,0,4.6057601,-5.0072598,7.5288539,0,1,6,1,1,7,0,0,0,1.7728775,-1.7728775,0.23632476,0.14567778,90.433891,82.480606,0,6.6995511,0,0,22.444605,0,0,0,35.725906,0,67.862099,0,0.70453888,0.33891425,0.22202794,0.29546112,0.66108578,0.073433176,215.33995,103.58801,67.862099,90.306702,202.05865,22.444605,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,305.64667,0,0,0,305.64667,0,5,1,1,0,0,1,4.4597001,3.1243138,14.171232,0,138.74918,3.185575,0,7.7595162,35.286369,37.736813,119.80261,7.76648,14.171232,44.880341,112.75385,3.185575,8.2702427,73.023178,36.879158,66.652031,94.879997,0.42622864,5.523562,2.9582369,8.815836,305.64667,327.79425,0,0,0,0,237.78456,67.862099,0,335.28198,1082,37,112 S(=O)(=O)(C(/C=N/OC(=O)NC)(C)C)C,Propionaldehyde 2-methyl-2-(methylsulfonyl)- O-(methylcarbamoyl)oxime,DSSTox2DMolFile,5.9000001,1646-88-4,29.963102,0,0,1,2,4,0,0,0,28,1,5,14,5,51.651485,1.8446959,0,0,7,0,0,14,0,2,4,0,1,3.9041462,-2.6222885,-0.45639068,0.13489668,2.696542,-2.708962,-0.19867937,0.123,2.6060295,-2.330668,0.077739999,0.15458502,2.9925041,25.314898,2,0.15384616,0,27,2,13,3,5,0.38461539,25,0,11.405777,9.3823023,5.5773501,5.7844572,6.2045069,5.7248139,1.2886752,1.3535534,0,0,0.95397985,8,0,-0.90748215,-0.42960989,-0.025103325,2.3576453,-1.1605775,-0.32079548,-0.037,2.3030066,-0.50197959,-0.082259998,-0.054299999,2.616962,7.3234591,12.582223,10.009504,-0.56724846,-0.56724846,-0.97840434,1.3556955,2.130826,5.3324504,0,14,14,1,0,14,5.1855955,4.8888888,13.1656,4.8519602,4.5567031,4.5627832,6,1,1,0,0.72799999,-0.75322998,5.2061124,0,1,1,1,0,3,0,0,0,1.7748909,-1.7748909,0.29174402,0.26862541,0,0,58.816898,33.89946,20.299505,0,50.584023,0,0,17.398062,5.9023595,19.249496,0,32.016521,0.48712504,0.31308556,0.21525301,0.51287496,0.68691444,0.29762197,116.01678,74.566437,51.266022,122.14955,163.59988,70.88353,0.5,1,0,0,0,0,1,0,0,0,1,0,238.16634,0,0,0,238.16634,0,4,0,0,0,0,0.5714286,0.1514,18.01075,55.488323,35.312389,0,0,83.98822,0,0,0,90.514244,5.2955499,83.25267,19.399862,18.01075,0,0,0,7.3166366,155.33401,84.830002,0.56466961,4.7004399,2.8580465,7.2837386,238.16634,218.19434,56.468704,0,0,5.6825762,124.10087,51.914177,62.151283,222.265,337,18,64 Clc1c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)cc(Cl)c1,Ether p-nitrophenyl 2 4 6-trichlorophenyl,DougDB3DMolFile,5.8759999,1836-77-7,35.166759,0,0,2,2,0,0,12,0,25,0,0,19,16,48.057304,1.9222922,0,0,12,3,0,6,0,1,3,0,0,1.8252914,-2.1905541,-0.67241889,0.6796335,2.2368701,-2.0267146,-0.53807992,0.96507984,2.4582157,-1.8962551,-0.4386144,1.0183641,2.5285408,10.991242,3,0.15000001,12,26,1,20,1,3,0.15000001,13,0,13.991199,11.537741,6.4641018,7.7067423,8.9692345,6.1739111,3.4760678,4.932653,0,0,1.0127201,11,0,-0.74771333,-0.41832957,0.041790664,2.2121418,-0.80907607,-0.25104019,0.40403664,2.4368844,-0.491157,-0.16830492,0.40666747,2.5082033,4.416657,3.350641,3.350641,5.5614495,5.5614495,-5.8291669,0,8.3114042,7.2960596,0,14,14,1,0,15.39,6.6352043,3.9861591,14.087061,6.0420103,3.6151397,4.4796929,4,0,1,1,5.2969999,-6.1606898,7.3545456,1,1,12,1,2,3,1,0,0,1.0641141,-1.0641141,0.27080321,0.28669795,63.233978,49.204262,16.917038,0,0,6.6995511,0,0,88.745842,0,0,0,33.931049,2.503756,0.83488321,0.47918701,0.13947111,0.16511676,0.52081299,0.025645642,218.10112,125.18064,36.434803,43.134354,136.05482,6.6995511,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,261.23547,0,0,0,261.23547,0,6,1,2,0,0,1,5.3473001,10.999887,7.0856161,0,50.935009,0,0,10.50182,105.85911,0,130.68953,7.4642401,7.0856161,10.999887,50.935009,20.988676,2.7567475,105.85911,0,117.44593,55.049999,0.5023343,5.321928,3.2085047,8.1727495,261.23547,308.56995,0,0,0,0,224.80067,36.434803,0,318.543,752,28,96 Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl,1 3-Benzenedicarbonitrile 2 4 5 6-tetrachloro-,DSSTox2DMolFile,6.217,1897-45-6,25,0,0,1,1,2,0,6,0,14,0,2,14,10,19.302969,1.3787835,0,0,8,4,0,0,0,2,0,0,0,2.8637865,-2.0556979,-0.73391902,0.69303304,2.1833816,-1.8889713,-0.40001175,1.0412809,2.3897617,-1.7372379,-0.28868932,1.1615462,2.5040619,3,0,0,6,14,0,14,1,2,0.14285715,6,2,10.878315,9.4300013,4,4.878315,6.5401111,4.7150006,2,2.8164966,0,0,1.0918077,6,0,-0.64256984,-0.48490539,0.12527758,1.9530739,-0.56163877,-0.21852054,0.53732747,2.1813374,-0.34530035,-0.081274554,0.61990428,2.2931483,4.403533,0,0,5.3963575,5.3963575,-5.61937,0,6.4764667,5.5982351,0,14,14,1,0,12.071428,4.6799998,2.0204082,12.300004,4.7758703,2.0641897,4.1959448,2,0,1,0,3.582,-5.0239,5.6095104,0,1,6,1,1,2,0,0,0,0.70399445,-0.70399445,0.14513189,0.2709913,0,22.496065,40.59901,0,0,0,0,0,118.32779,0,35.484978,0,0,0,1,0.70911574,0,0,0.29088426,0,216.90784,153.81276,0,0,63.095078,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,216.90784,0,0,0,216.90784,0,4,0,1,0,0,0,4.0435681,0,0,0,95.322205,6.37115,0,14.002426,0,0,156.59457,5.5911999,0,62.118713,0,53.577068,0,0,0,156.59457,47.580002,0.59167278,4.8073549,2.3807538,7.3599324,216.90784,243.55388,35.484978,0,0,0,140.82385,40.59901,35.484978,265.914,272,25,68 Clc1c(N)c(Cl)c(C(=O)O)nc1Cl,2-Pyridinecarboxylic acid 4-amino-3 5 6-trichloro-,DSSTox2DMolFile,3.678,1918-02-1,22.904379,1,1,0,0,3,0,6,0,16,3,6,13,7,34.98045,2.1862781,0,0,6,3,0,3,0,2,2,0,0,2.7396185,-2.1548095,-0.64210403,0.6764406,2.210165,-2.3192201,-0.44286722,0.88830751,2.3529019,-1.821703,-0.34094578,0.97521758,2.5234821,6.1576209,1,0.07692308,6,16,1,13,1,1,0.07692308,9,0,10.171208,8.2817059,3,3.4641016,5.9472647,4.11446,1.25,1.6666666,0,0,1.1670783,6,0,-0.79951626,-0.48971426,0.12627712,1.9876531,-1.3341889,-0.31865969,0.37505111,2.1414082,-0.40701827,-0.21405719,0.4162873,2.30603,5.8994813,6.0900078,0,1.7575879,2.2657645,-3.1202757,0,5.099462,4.9696321,-0.99934381,3.8173101,14,1.0059376,4.7785807,11.076923,4.0221605,2.0833333,11.287755,4.1055388,2.1295025,3.5647938,4,3,1,0,1.813,-2.4840701,4.9154129,0,1,6,1,1,1,0,0,0,0.9410823,-0.9410823,0.36397445,0.27086592,0,15.739044,0,15.710309,0,0,14.708499,0,106.48833,13.566921,0,5.6825762,13.566921,0,0.81690109,0.75112045,0.1037918,0.18309888,0.24887957,0.079307094,151.50461,139.30475,19.249496,33.957996,46.157852,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,185.4626,0,0,0,185.4626,0,4,0,1,0,0,0.30769232,2.3222001,32.897186,24.530994,0,25.385227,26.618963,0,10.072992,0,0,120.20268,5.06387,23.862217,16.78553,25.385227,12.82974,2.7567475,32.897186,7.7454643,117.44593,76.209999,0.6193822,4.7004399,2.3667052,7.1310229,185.4626,204.30249,5.6825762,0,0,17.742489,111.18443,23.719257,50.558907,241.461,226,21,64 Clc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1,Urea 3-(p-(p-chlorophenoxy)phenyl)-1 1-dimethyl-,DougDB3DMolFile,4.994,1982-47-4,42.385895,0,0,1,1,1,0,12,0,35,1,2,20,15,58.318188,1.6662339,0,0,15,1,0,15,0,2,2,0,0,1.6469387,-2.4685185,-0.63949424,0.68964463,2.3720939,-2.594382,-0.53807992,0.80591482,2.426348,-2.1676283,-0.48863524,0.85431087,2.6728892,22.332106,4,0.19047619,12,36,1,21,2,5,0.23809524,23,0,14.53517,12.016406,9.1188021,10.543606,9.5417137,6.4400873,3.6427345,5.2659864,0,0,0.82543415,13,0,-0.84232461,-0.3928363,0.062872402,2.3125896,-1.0109297,-0.26386139,0.16445385,2.4753621,-0.49897638,-0.21605732,0.19305076,2.6138518,3.9887214,8.042181,5.5620322,3.6594038,3.6594038,-4.2912002,0,8.1949081,7.9861569,0,14,14,1,0,16.371881,7.8520408,5.3789063,12.326466,5.8162384,3.9369371,3.5846832,4,1,1,0,3.24,-3.8392,8.0333529,0,1,12,1,2,3,0,0,0,1.1232253,-1.1232253,0.30836472,0.27312806,126.46796,28.136337,67.79892,0,0,0,17.440542,0,29.581947,0,5.6825762,13.566921,0,2.503756,0.88491195,0.1763012,0.055191752,0.11508805,0.82369882,0.059896301,257.66772,51.335201,16.070677,33.511219,239.84377,17.440542,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,291.17896,0,0,0,291.17896,0,7,0,2,0,0,0.89999998,4.2258,10.999887,25.965021,0,0,0,65.794373,3.5006065,141.14548,0,76.254463,8.0673704,23.862217,14.124202,0,13.987463,20.767498,141.14548,4.8299561,104.94302,41.57,0.48464775,5.3923173,3.4673839,8.2916842,291.17896,333.92123,13.566921,0,0,5.6825762,251.98517,19.944298,19.249496,290.75,962,26,98 Clc1cc(-c2ccccc2)ccc1,1 1'-Biphenyl 3-chloro-,DougDB3DMolFile,5.6420002,2051-61-8,29.301138,0,0,1,1,0,0,12,0,22,0,0,13,13,26.55862,1.2072101,0,0,12,1,0,9,0,0,0,0,0,1.8589389,-2.2401137,-0.64847416,0.68699205,2.1888542,-2.0222342,-0.50231397,0.80591482,2.414902,-1.8899009,-0.46765187,0.85431087,2.5464633,10.258863,1,0.071428575,12,23,0,14,1,1,0.071428575,11,0,9.0960121,7.8300457,6.6961522,8.0960121,6.3601732,4.5489974,3.9820509,5.7828231,0,0,0.76995105,7,0,-0.75364757,-0.38882172,0.073327281,2.1822803,-0.54652947,-0.24752517,0.16445385,2.3949404,-0.40301397,-0.2021051,0.19305076,2.5154328,0.25496787,2.1776223,2.1776223,4.2449179,4.2449179,-4.0641346,0,6.5422325,5.5468688,0,14,14,1,0,9.5510206,4.4814816,2.4793389,7.2055211,3.2932632,1.781538,1.8253598,0,0,1,0,4.4949999,-4.5455499,5.6992817,0,1,12,1,2,1,0,0,0,0.082244456,-0.082244456,0.70122164,1,146.69353,4.5197463,0,0,0,0,0,15.808495,29.581947,0,0,0,0,0,1,0.16362129,0,0,0.83637869,0,180.79523,29.581947,0,0,151.21327,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,180.79523,0,0,0,180.79523,0,4,0,2,0,0,0,4.007,0,0,0,0,0,0,3.5006065,165.15981,0,39.148643,5.6887999,0,0,0,3.5006065,6.37115,158.78867,0,39.148643,0,0.64772749,4.8073549,2.6173224,7.0866761,180.79523,233.2421,0,0,0,0,180.79523,0,0,188.657,246,16,64 Clc1ccc(-c2ccccc2)cc1,1 1'-Biphenyl 4-chloro- (9CI),DougDB3DMolFile,5.652,2051-62-9,29.301138,0,0,1,1,0,0,12,0,22,0,0,13,13,26.55862,1.2072101,0,0,12,1,0,9,0,0,0,0,0,1.8146442,-2.2409756,-0.64467174,0.69811022,2.1878607,-2.0232015,-0.53807992,0.80591482,2.4127157,-1.8905592,-0.49986199,0.85431087,2.5453959,10.258863,1,0.071428575,12,23,0,14,1,1,0.071428575,11,0,9.0960121,7.8300457,6.6961522,8.0960121,6.3601732,4.5489974,3.9820509,5.7828231,0,0,0.76995105,8,0,-0.75376087,-0.38882184,0.079730876,2.1817453,-0.54602754,-0.26386139,0.16445385,2.3925302,-0.4025116,-0.21605732,0.19305076,2.5140111,0.24775378,2.1951411,2.1951411,4.2471199,4.2471199,-4.2543554,0,6.5504804,5.5479765,0,14,14,1,0,9.5510206,4.4814816,2.4793389,7.2055211,3.2932632,1.781538,1.8253598,0,0,1,0,4.4580002,-4.5455499,5.6992817,0,1,12,1,2,1,0,0,0,0.082244456,-0.082244456,0.7012217,1,146.69353,4.5197463,0,0,0,0,0,47.425484,29.581947,0,0,0,0,0,1,0.16362129,0,0,0.83637869,0,180.79523,29.581947,0,0,151.21327,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.79523,0,0,0,180.79523,0,4,0,2,0,0,1,4.007,0,0,0,0,0,0,3.5006065,165.15981,0,39.148643,5.6887999,0,0,0,3.5006065,6.37115,158.78867,0,39.148643,0,0.64772749,4.8073549,2.705795,7.0702243,180.79523,233.2421,0,0,0,0,180.79523,0,0,188.657,252,16,64 S=C=NCCc1ccccc1,Isothiocyanic acid phenethyl ester,DSSTox2DMolFile,6.099,2257-09-2,25.841137,1,1,0,0,2,0,6,0,20,0,2,11,8,29.379911,1.4689956,0,0,9,0,0,9,0,1,0,0,1,1.9854037,-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 Cl/C(/Cl)=C(/Cl)\CSC(=O)N(C(C)C)C(C)C,Carbamothioic acid bis(1-methylethyl)- S-(2 3 3-trichloro-2-propenyl) ester,DSSTox2DMolFile,6.7280002,2303-17-5,39.610687,0,0,2,3,1,0,0,0,32,0,1,16,12,58.025833,1.8133073,0,0,10,3,0,16,0,1,1,0,1,4.1749225,-2.6858134,-0.14471267,0.03759161,2.6129422,-2.7229002,0.0925522,0.61778671,2.6135509,-2.4110267,0.096505918,0.50433528,2.8914967,23.969313,5,0.33333334,0,31,2,15,4,6,0.40000001,29,0,12.878315,12.843695,7.3618073,7.5938582,7.2686319,7.0363212,2.9129546,3.0509827,0,0,0.98008209,8,0,-0.84431535,-0.29453057,-0.12240839,2.4412243,-0.95561326,-0.04109833,0.2248278,2.5019174,-0.52148294,-0.054299999,0.22431675,2.7077084,4.2502618,3.9627457,3.9627457,4.0700345,4.0700345,-4.4213133,0,2.582458,7.0979028,0,14,14,1,0,16,7.3499999,5.7777777,19.835772,9.2447882,7.3460741,11.461094,2,0,1,0,4.80336,-5.0025201,7.3969288,0,1,1,1,0,5,1,0,0,0.84683305,-0.84683305,0.33597925,0.37203956,117.6338,17.918848,24.615509,0,0,14.925592,0,19.760618,88.745842,0,0,0,13.566921,0,0.90411955,0.41079032,0.045654178,0.095880434,0.58920968,0.050226256,268.67462,122.07338,13.566921,28.492514,175.09375,14.925592,0.5,1,0,0,0,0,1,0,0,0,1,0,297.16711,0,0,0,297.16711,0,4,1,0,0,0,0.75,4.8439002,0,6.7482567,7.9639373,17.233564,0,7.3162446,0,0,0,306.83176,7.4551001,23.862217,3.1243138,0,15.280182,0,0,20.857508,282.96954,20.309999,0.521222,4.9068904,2.9337423,7.6977215,297.16711,294.40494,13.566921,0,0,0,261.84366,21.756546,13.566921,304.66901,478,21,70 Clc1c(-c2c(Cl)cc(Cl)cc2)ccc(Cl)c1,1 1'-Biphenyl 2 2' 4 4'-tetrachloro-,DSSTox2DMolFile,6.9879999,2437-79-8,33.840759,0,0,1,1,0,0,12,0,22,0,0,16,16,31.578171,1.4353714,0,0,12,4,0,6,0,0,0,0,0,1.977281,-2.2165732,-0.66136748,0.68754369,2.2120824,-1.987095,-0.43424076,0.95540291,2.4581382,-1.8674942,-0.41300762,0.96143234,2.5695963,8.2392416,1,0.05882353,12,23,0,17,1,1,0.05882353,11,0,11.706742,10.999676,6.4641018,7.7067423,7.5753875,5.9938545,3.7260678,5.2659864,0,0,0.98614144,9,0,-0.72540545,-0.39847535,0.061424218,2.2002397,-0.52051651,-0.18840685,0.44675845,2.4526939,-0.38785213,-0.14113273,0.42035702,2.5500286,1.0176877,1.5384994,1.5384994,6.3517547,6.3517547,-6.0093732,0,7.2276659,6.8527794,0,14,14,1,0,12.456747,5.1041665,2.8311112,13.11073,5.3912129,2.9982691,4.4176712,0,0,1,1,6.3039999,-6.7484198,7.0296445,0,1,12,1,2,1,1,0,0,0.32886812,-0.32886812,0.17791839,0.25,99.268044,18.078985,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.50208074,0,0,0.49791926,0,235.67482,118.32779,0,0,117.34703,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,235.67482,0,0,0,235.67482,0,5,0,2,0,0,0,5.9671998,0,0,0,0,0,0,14.002426,112.23026,0,156.59457,7.1918001,0,0,0,14.002426,6.37115,105.85911,0,156.59457,0,0.56510133,5.0874629,2.8279092,7.7031384,235.67482,289.96246,0,0,0,0,235.67482,0,0,291.992,426,24,82 Clc1c(Cl)c(Cl)c(O)c(OC)c1Cl,Phenol 2 3 4 5-tetrachloro-6-methoxy-,DougDB3DMolFile,6.2719998,2539-17-5,25.311172,0,0,1,1,2,0,6,0,17,1,3,13,11,31.835384,1.8726697,0,0,7,4,0,4,0,0,2,0,0,2.8247223,-2.2257388,-0.65549886,0.56251001,2.2373898,-2.2365971,-0.23162125,1.0599735,2.4975386,-1.9550961,-0.16102955,1.0613575,2.5407324,7.9688282,1,0.07692308,6,17,0,13,1,1,0.07692308,11,0,10.171208,9.391036,4,4.4641018,6.0021062,4.603766,1.5,2,0,0,1.1561257,6,0,-0.77710372,-0.42845047,-0.0409985,2.0197105,-0.88676745,-0.13142927,0.51347458,2.3034732,-0.48316488,-0.076706834,0.5045054,2.3424387,2.9048562,3.1699367,1.2971359,4.0193076,4.0635633,-4.0844345,0,4.1817908,5.2113957,-0.14553301,7.768734,14,1.5141916,0.09376324,11.076923,4.0221605,1.7751479,14.137734,5.2407746,2.353229,5.6994367,2,1,1,0,3.9100001,-4.0104699,5.3433018,0,1,6,1,1,1,0,0,0,0.83072966,-0.83072966,0.21821114,0.39086339,0,18.078985,8.458519,44.116947,0,0,0,0,118.32779,0,13.566921,0,0,2.503756,0.98778969,0.65543306,0.012210293,0.012210293,0.34456694,0,202.54916,134.39847,2.503756,2.503756,70.654457,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,205.05292,0,0,0,205.05292,0,4,0,1,0,0,0.07692308,4.0144,36.385113,0,0,0,0,35.383869,14.002426,0,0,167.08144,5.4698801,0,36.385113,0,24.489283,0,0,0,191.97844,29.459999,0.6193822,4.7004399,2.2806838,7.1425867,205.05292,223.06137,2.503756,0,0,0,188.98224,0,16.070677,261.91901,220,23,64 Clc1c(Cl)c(Cl)cc(OC)c1O,Phenol 2 3 4-trichloro-6-methoxy-,IndexNet2DMolFile,5.375,2668-24-8,23.797964,0,0,1,1,2,0,6,0,17,1,3,12,10,31.470856,1.8512268,0,0,7,3,0,5,0,0,2,0,0,2.6744804,-2.2340646,-0.6416983,0.57850617,2.225539,-2.2393,-0.3263537,0.98087192,2.4734912,-1.9600418,-0.25650457,1.0125937,2.5272188,8.6420345,1,0.083333336,6,17,0,12,1,1,0.083333336,11,0,9.3009653,8.3344927,4.0773501,4.5938582,5.5745859,4.1141696,1.5773503,2.1498299,0,0,1.089537,6,0,-0.78102869,-0.42430907,-0.008615097,2.0093005,-0.88678753,-0.16613431,0.37320608,2.2723761,-0.48320284,-0.11235476,0.42356008,2.3227389,2.6458557,3.4971318,1.6324208,3.3238411,3.361275,-3.3795555,0,4.009089,4.7835813,-0.14175513,7.7820725,14,1.5040129,0.091133207,10.083333,3.8062284,1.8595041,11.737418,4.4946547,2.2205758,4.3963037,2,1,1,0,3.359,-3.27618,4.915278,0,1,6,1,1,1,0,0,0,0.75330722,-0.75330722,0.24058931,0.43216723,15.808495,13.559239,8.458519,44.116947,0,0,0,0,88.745842,0,13.566921,0,0,2.503756,0.98659372,0.56123728,0.013406296,0.013406296,0.43876272,0,184.25597,104.81652,2.503756,2.503756,81.943199,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,186.75972,0,0,0,186.75972,0,4,0,1,0,0,0.083333336,3.3610001,36.385113,0,0,0,0,35.383869,10.50182,17.643185,0,127.93279,4.9688802,0,36.385113,0,20.988676,0,17.643185,0,152.8298,29.459999,0.65002245,4.5849624,2.2891481,6.8929548,186.75972,204.15459,2.503756,0,0,0,170.68904,0,16.070677,227.474,182,19,58 S=C(NCC)Nc1ccccc1,Urea 1-ethyl-3-phenyl-2-thio- (8CI),NIH3DMolFile,3.352,2741-06-2,28.941517,1,1,0,0,1,0,6,0,24,2,3,12,8,36.490227,1.520426,0,0,9,0,0,12,0,2,0,0,1,2.1301136,-2.4832954,-0.55808508,0.62159139,2.3737698,-2.6360681,-0.45486018,0.74283421,2.3644967,-2.186445,-0.42502731,0.84452426,2.6821473,15.578484,2,0.16666667,6,24,1,12,2,4,0.33333334,17,0,8.8115549,7.818603,5.5938582,6.3973413,5.8256984,4.3337164,2.6177905,3.5236034,0,0,0.79326737,8,0,-0.84089035,-0.35766372,0.09162911,2.1177256,-1.1641016,-0.288735,0.18382993,2.2290509,-0.51144838,-0.19075495,0.21983951,2.4517219,2.7661662,5.423625,2.0743496,2.0948384,2.0948384,-2.5127952,0,4.5169826,5.3317323,0,14,14,1,0,10.083333,5.6122451,4,7.8632708,4.2672501,2.9811599,2.7962117,2,2,1,0,1.785,-2.9720399,5.4239664,0,1,6,1,1,2,0,0,0,0.36116225,-0.36116225,0.33958197,0.53458881,121.61755,26.999058,31.384512,0,0,0,0,0,0,0,11.365152,0,0,0,1,0.059389528,0,0,0.94061047,0,191.36627,11.365152,0,0,180.00111,0,0.5,1,0,0,0,0,1,0,0,0,1,0,191.36627,0,0,0,191.36627,0,4,0,1,0,0,0.91666669,1.9929,18.01075,18.295273,0,18.439579,0,0,0,88.215919,0,81.274788,5.6340399,0,0,18.01075,0,20.767498,88.215919,18.7241,78.518044,56.150002,0.65002245,4.5849624,2.7591515,6.8243332,191.36627,212.00797,31.384512,0,0,11.365152,135.44998,13.166624,42.749664,180.27499,221,12,52 [n+]12c(-c3[n+](cccc3)CC1)cccc2,Dipyrido(1 2-a:2' 1'-c)pyrazinediium 6 7-dihydro-,DSSTox2DMolFile,5.138,2764-72-9,31.321516,1,1,0,0,0,0,12,2,26,0,0,14,12,34.172333,1.3143204,0,0,12,0,0,12,0,2,0,0,0,1.7617754,-2.3950198,-0.51212031,0.68582982,2.609935,-2.6846621,-0.48263595,0.73942804,2.5058556,-2.2872345,-0.42144603,0.78727561,2.7148011,17.078484,0,0,12,28,0,16,0,0,0,16,0,9.3804693,7.927443,7.0330157,8.2257681,6.9494896,4.9234171,3.3273504,4.6498299,0,0,0.72867566,7,2,-0.71058708,-0.3200587,0.095615774,2.5601108,-1.4515855,-0.27227026,0.14419438,2.5107763,-0.55336553,-0.1959675,0.16988949,2.7128727,0,14.465773,14.465773,0.39511585,0.39511585,-1.3982927,0,6.1977482,5.7598515,2,14,14,1,0,9.2421875,3.8677685,1.648283,6.2306762,2.519141,1.0453746,1.1211394,2,0,1,0,2.93753,-1.1206599,5.7184634,0,1,16,1,3,0,0,0,0,2.3067365,-0.3067365,0.17707065,0.5,31.616989,63.233978,0,0,0,53.998116,40.59901,0,0,0,0,0,0,0,0.50066996,0,0,0.49933004,1,0.49933004,94.850967,0,0,94.59713,189.44809,94.59713,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,189.44809,0,0,0,189.44809,0,4,0,3,0,0,0.85714287,1.475,3.7981856,0,0,0,0,0,0,145.80132,0,36.879158,5.2677999,3.7981856,0,0,0,5.513495,177.16698,0,0,7.7600002,0.64206427,5,2.4920335,7.3316159,189.44809,236.24501,0,0,0,0,189.44809,0,0,184.24199,271,22,76 Clc1c(Cl)cc(Cl)c(OP(=S)(OCC)OCC)n1,Phosphorothioic acid O O-diethyl O-(3 5 6-trichloro-2-pyridinyl) ester,DSSTox2DMolFile,8.5450001,2921-88-2,39.750725,0,0,2,3,3,0,6,0,29,0,3,18,10,64.788605,2.2340896,0,0,9,3,0,11,0,1,3,1,1,2.6326668,-2.4536231,-0.48097372,0.3836244,2.4998577,-2.4134276,-0.17109621,0.66200215,2.6656604,-2.2081523,-0.097787179,0.78951001,2.7961626,26.693277,6,0.33333334,6,29,0,18,6,6,0.33333334,23,0,13.759149,13.631588,5.9915638,6.4307213,8.4148331,8.707427,2.4915638,2.8973768,0,0,1.0807985,9,0,-0.72654802,-0.37661743,-0.053575154,2.2430041,-0.80775052,-0.22150874,0.30708632,2.4160583,-0.51723373,-0.10048726,0.38892227,2.5358264,6.7001338,4.7137194,4.7137194,4.3748207,4.3748207,-5.2126689,1.3014073,3.8710341,7.7371359,0,14,14,1,0,16.055555,6.9632001,4.5659928,20.901131,9.2057552,6.1054177,10.689482,4,0,1,0,4.5180001,-5.0429702,8.0195236,0,1,6,1,1,6,1,0,0,1.4424425,-1.4424425,0.23202907,0.317285,74.625397,4.5197463,4.5197463,9.0107584,57.066479,0,15.590208,0,88.745842,0,4.6659718,15.01452,0,33.008488,0.60660815,0.46104944,0.15654546,0.39339185,0.53895056,0.23684637,186.08746,141.43481,48.023006,120.6797,165.33234,72.656685,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,306.76715,0,0,0,306.76715,0,5,0,1,0,0,0.6111111,4.7181001,6.9216304,16.78553,56.537235,41.852516,0,0,10.072992,17.643185,0,201.83969,7.7431998,13.843261,23.707159,0,14.887593,0,17.643185,41.852516,239.71907,72.669998,0.50325835,5.1699252,2.967725,8.0594578,306.76715,314.12143,15.01452,0,0,0,216.52768,75.224953,15.01452,350.59,612,26,86 Clc1c(Cl)cccc1[N+](=O)[O-],Benzene 1 2-dichloro-3-nitro-,DSSTox2DMolFile,4.6269999,3209-22-1,19.624378,1,1,0,0,0,0,6,0,14,0,0,11,9,29.038307,2.0741646,0,0,6,2,0,3,0,1,2,0,0,2.5577297,-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 SC[C@H](O)[C@@H](O)CS,2 3-Butanediol 1 4-dimercapto- (R* R*)- (+-)- (9CI),IndexNet2DMolFile,3.757,3483-12-3,21.111931,1,1,0,0,2,0,0,0,18,2,4,8,4,29.839369,1.6577427,0,0,4,0,0,10,0,0,2,0,2,3.2924781,-2.5790136,-0.67620271,0.73444527,2.5995853,-2.724432,-0.73677671,0.63940519,2.4878285,-2.3363588,-0.46744952,0.89577615,2.8478031,15.49207,3,0.42857143,0,17,0,7,5,3,0.42857143,17,0,6.5689139,6.1466227,2.5689142,2.5689142,3.718744,3.5635943,1.1498299,1.1498299,2,0,1.0510172,5,0,-0.79079247,-0.41516122,0.16676405,2.112962,-0.94669122,-0.44923678,0.064671218,2.0747387,-0.51952422,-0.12661335,0.28755879,2.370012,5.236691,5.1644769,1.6937311,-0.045741055,-0.043735195,-0.64069599,0,0,3.6500151,-0.0065378314,9.1828737,14,1.0402128,0.0039052221,8,3.9375,2.8125,11.755101,6.125,4.59375,8.999999,2,2,1,0,0.046,-1.16238,3.802494,0,1,0,1,0,3,0,0,0,0.59742552,-0.59742552,0.32568747,0.36726472,0,0,35.569111,16.917038,0,0,0,0,62.769024,0,0,27.133842,0,0,0.80943865,0.63138902,0.19056134,0.19056134,0.36861095,0,115.25517,89.902863,27.133842,27.133842,52.486153,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,142.38902,0,0,0,142.38902,0,3,1,0,0,0,0,-0.43220001,50.770454,0,12.937299,34.467129,0,0,0,0,92.214218,0,3.9721601,0,50.770454,0,12.937299,0,0,34.467129,92.214218,118.06,0.75787848,3.8073549,2.1055162,5.6514521,142.38902,137.17569,0,0,0,0,52.486153,62.769024,27.133842,154.254,68,8,30 Clc1ccc(C(C)c2ccc(Cl)cc2)cc1,Benzene 1 1'-ethylidenebis(4-chloro-,DougDB3DMolFile,6.8559999,3547-04-4,37.001514,0,0,1,1,0,0,12,0,28,0,0,16,16,36.283421,1.2958364,0,0,14,2,0,12,0,0,0,0,0,1.8149599,-2.4767706,-0.64548624,0.70075166,2.4389284,-2.3215432,-0.53807992,0.81235033,2.5953403,-2.1976378,-0.49986199,0.85431087,2.7289071,13.958484,2,0.11764706,12,29,0,17,2,2,0.11764706,17,0,11.543606,10.46394,8.1961527,9.5436058,7.6647038,5.9313283,4.7974348,6.5100031,0,0,0.8266142,10,0,-0.76890475,-0.38497877,0.081232287,2.3881173,-0.6151405,-0.26386139,0.23962311,2.5666418,-0.50373667,-0.21605732,0.26944411,2.6893053,0.51333803,2.3467007,2.3467007,5.7966027,5.7966027,-5.1944084,0,6.5775652,6.8650103,0,14,14,1,0,12.456747,5.5576558,3.25,10.941354,4.836453,2.8086026,3.3073342,0,0,1,1,5.5079999,-5.4850602,7.0749679,0,1,12,1,2,2,1,0,0,0.21360546,-0.21360546,0.26989955,0.3850309,94.850967,9.0394926,0,0,0,0,0,67.651054,59.163895,0,0,0,0,0,1,0.54968345,0,0,0.45031652,0,230.70541,126.81495,0,0,103.89046,0,0.5,1,0,0,0,0,1,0,0,0,1,0,230.70541,0,0,0,230.70541,0,5,0,2,0,0,1,5.1451998,0,0,0,0,6.37115,0,11.412009,141.14548,0,111.62331,7.0421,0,0,0,17.783159,0,141.14548,0,111.62331,0,0.56510133,5.0874629,2.9938202,7.6751399,230.70541,289.20383,0,0,0,0,230.70541,0,0,251.15599,459,22,80 S=C=Nc1ccc(N=C=S)cc1,Isothiocyanic acid 1 4-phenylenedi-,NIST2DMolFile,6.3969998,4044-65-9,24.747171,0,0,2,3,4,0,6,0,16,0,4,12,6,28,1.75,0,0,8,0,0,4,0,2,0,0,2,2.1484804,-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 S=C(N(C)c1ccccc1)N,1-Methyl-1-phenylthiourea,NIH3DMolFile,3.237,4104-75-0,25.847931,1,1,0,0,1,0,6,0,21,1,2,11,7,33.019386,1.5723517,0,0,8,0,0,10,0,2,0,0,1,2.3553536,-2.4196422,-0.56223768,0.628066,2.28601,-2.6033623,-0.45763871,0.75961888,2.3621771,-2.0553529,-0.41945961,0.83273083,2.6581762,13.39207,2,0.18181819,6,21,1,11,1,2,0.18181819,14,0,8.2675848,7.1360602,4.8867512,5.6902347,5.2152143,3.7061584,1.9106836,2.8164966,0,0,0.80715114,6,0,-0.83698738,-0.36482492,0.067237861,2.1083999,-1.3705629,-0.27715939,0.15411861,2.2298856,-0.4679586,-0.18603708,0.21112134,2.4498312,2.707835,5.3982873,2.2733417,1.8481746,1.8481746,-2.2780261,0,4.5171199,4.8773646,0,14,14,1,0,9.090909,4.1326532,2.5,6.9122396,3.0461786,1.7919179,1.9141742,2,2,1,0,1.4579999,-2.7002001,4.9168062,0,1,6,1,1,1,0,0,0,0.33130494,-0.33130494,0.37075403,0.69221479,98.908646,33.89946,31.384512,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.097520977,0,0,0.90247905,0,181.9351,17.742489,0,0,164.19263,0,0.5,1,0,0,0,0,1,0,0,0,1,0,181.9351,0,0,0,181.9351,0,3,0,1,0,0,0.90909094,1.3664,36.0215,0.28452146,0,0,0,32.897186,0,88.215919,0,47.948776,5.1631398,0,0,3.1243138,0,35.653934,88.215919,0.28452146,78.089218,61.349998,0.68403846,4.4594316,2.4086046,6.6027679,181.9351,193.48048,31.384512,0,0,17.742489,119.64149,13.166624,49.126999,166.248,156,13,50 O(C)c1ccc(/C=C/C)cc1,Benzene 1-methoxy-4-(1-propenyl)- (E)-,DSSTox2DMolFile,7.3369999,4180-23-8,26.403517,1,1,0,0,1,0,6,0,23,0,1,11,10,27.803095,1.2088301,0,0,10,0,0,12,0,0,1,0,0,2.1717937,-2.2829707,-0.60960805,0.61882997,2.217895,-2.2456794,-0.51922935,0.72782809,2.4059055,-1.9806354,-0.44170481,0.78905535,2.5403597,15.034484,2,0.18181819,6,23,1,11,1,2,0.18181819,16,0,8.1044483,6.8723497,6.4641018,7.3973413,5.3637033,3.6330984,3.020726,4.2483482,0,0,0.69466007,8,0,-0.78954154,-0.38732326,0.035486583,2.1179686,-0.88675243,-0.25802836,0.14556168,2.2996199,-0.48365974,-0.20017615,0.16678542,2.4226682,0.93442959,3.0370846,3.0370846,2.9106693,2.9106693,-2.7121017,0,4.1541533,4.6024117,0,14,14,1,0,9.090909,4.7928996,2.8444445,6.6083035,3.3592896,1.9290521,2.0181096,1,0,1,0,2.8039999,-2.86235,4.7425532,0,1,7,1,1,2,0,0,0,0.35823202,-0.35823202,0.50566834,0.91472787,92.642426,8.458519,0,35.658428,0,0,0,33.825527,0,0,0,0,0,2.503756,0.98553485,0.20988829,0.014465165,0.014465165,0.79011172,0,170.5849,36.329285,2.503756,2.503756,136.75938,0,0.5,1,0,0,0,0,1,0,0,0,1,0,173.08867,0,0,0,173.08867,0,4,0,1,0,0,0.090909094,2.7283001,10.999887,0,0,0,3.185575,35.383869,0,88.215919,17.643185,38.569443,4.7701998,0,10.999887,0,8.4290028,0,88.215919,17.643185,68.709885,9.2299995,0.68403846,4.4594316,2.6623862,6.5568075,173.08867,195.93613,2.503756,0,0,0,170.5849,0,2.503756,148.205,170,12,48 O=C1C=C2C3(O)C(C)(C(C(O)(C(O)CCC(O)(C)C)C)CC3)CCC2C2(C)C1CC(O)C(O)C2,Cholest-7-en-6-one 2 3 14 20 22 25-hexahydroxy- (2-beta 3-beta 5-beta 22R)- (9CI),NIH3DMolFile,5.2909999,5289-74-7,82.472893,0,0,3,5,7,0,0,0,78,6,13,34,26,102.01293,1.3078581,0,0,27,0,0,44,0,0,7,0,0,1.6158298,-2.9097857,-0.46785304,0.5245679,2.9647636,-2.9026384,-0.4715592,0.43608832,2.9963195,-2.6672881,-0.31805956,0.59944397,3.2069786,49.059109,5,0.13513513,0,81,2,37,6,5,0.13513513,79,0,25.482763,21.289837,18.198307,18.482763,15.471652,12.944654,11.295113,11.662251,10,10,0.8297289,15,0,-0.8067444,-0.37488782,0.031995542,3.4850121,-0.92732745,-0.35754728,-0.011860802,3.5172763,-0.54112911,-0.21737035,0.12601009,3.7032893,9.5937958,15.276187,8.1276283,1.3986534,1.3986534,-3.0669661,0,1.6112072,12.896279,0,14,14,1,0,27.046019,8.5139837,4.0991735,25.705408,8.079134,3.8854773,6.10816,7,6,1,1,1.867,-3.1856,12.589641,0,1,20,0,4,5,2,0,0,1.6375797,-1.6375797,0.11146744,0.17792654,293.73578,2.2085397,0,33.834076,0,0,0,2.2085397,0,0,0,81.401527,13.566921,0,0.77756822,0.22760454,0.22243178,0.22243178,0.77239543,0,331.98694,97.176987,94.968445,94.968445,329.77838,0,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,426.95538,0,0,0,426.95538,0,8,1,4,0,0,0.05882353,1.854,152.31136,5.6876111,43.268166,0,13.232388,3.185575,0,17.643185,150.94725,166.63008,12.66018,23.862217,152.31136,13.232388,22.591522,0,168.59042,5.6876111,166.63008,138.45,0.34317648,6.2094536,3.5932562,9.8897781,426.95538,525.82233,13.566921,0,0,0,323.52841,8.458519,94.968445,480.642,3168,74,200 S=C(N(C)C)N,Urea 1 1-dimethyl-2-thio- (8CI),NIH3DMolFile,3.395,6972-05-0,15.714344,1,1,0,0,1,0,0,0,14,1,2,6,2,22.548082,1.6105772,0,0,3,0,0,8,0,2,0,0,1,3.077395,-2.4793005,0.010953539,0.095775865,2.3273861,-2.6512351,0.123,0.21701457,2.2308085,-2.1611304,0.099413335,0.34737635,2.6477354,11.205656,1,0.2,0,13,1,5,2,1,0.2,12,0,5.1547008,4.7493086,2.5,2.5773504,2.6427345,2.0190816,0,0,0,0,0.88308722,3,0,-0.85383385,-0.21032393,-0.064224131,1.8134003,-1.3705093,-0.15103546,0.023800001,1.7661885,-0.49868745,-0.060586665,0.091719612,2.1246974,3.9120507,4.6608496,1.8217649,-0.12328825,-0.12328825,-0.49884564,0,1.2359039,2.844188,0,14,14,1,0,6,2.2222223,3,5.6011467,2.0407076,2.7097919,1.9050504,2,2,1,0,-0.34200001,-0.87633997,2.839982,0,1,0,1,0,0,0,0,0,0.35092366,-0.35092366,0.3492291,0.70851421,13.166624,67.79892,31.384512,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.13638359,0,0,0.86361641,0,130.09254,17.742489,0,0,112.35006,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,130.09254,0,0,0,130.09254,0,2,0,0,0,0,0.83333331,-0.2084,32.897186,3.4088354,0,0,0,65.794373,0,0,0,45.192028,3.0473399,0,3.1243138,0,0,32.897186,0,0.28452146,110.9864,61.349998,0.85240519,3.321928,1.5655962,4.7883415,130.09254,108.83749,31.384512,0,0,17.742489,67.79892,13.166624,49.126999,104.177,29,4,22 S(P(=O)(OC)N)C,Phosphoramidothioic acid O S-dimethyl ester,DSSTox2DMolFile,6.618,10265-92-6,18.088345,1,1,0,0,2,0,0,0,15,1,3,7,2,30.603359,2.0402238,0,0,2,0,0,8,0,1,2,1,1,3.3604352,-2.3842216,-0.096323758,0.053366151,2.4259069,-2.4670873,-0.050609492,0.24328446,2.6535513,-2.0471828,0.084310465,0.21513034,2.817241,18.439655,2,0.33333334,0,14,0,6,4,2,0.33333334,14,0,5.9142137,5.9602327,2,2,3.1213202,5.1462026,0,0,1,1,1.0994698,4,0,-0.76713371,-0.29382735,-0.10663385,1.8644068,-1.3501751,-0.12109447,0.10390339,2.0433643,-0.48116803,-0.08841297,0.05014858,2.2035151,5.2037468,7.304513,3.349194,-0.64651,-0.64646262,-0.45605013,1.2992853,0,3.3220186,0.00010922507,14,10.96163,1.0011061,6.511969e-005,7,2.34375,2.6666667,11.087384,4.0207996,4.9784536,6.3685927,3,2,1,0,-0.50700003,-0.54654002,3.2996902,0,1,0,1,0,2,0,0,0,0.63745701,-0.63745701,0.49564579,0.49501431,0,21.384594,67.042938,0,0,0,14.170063,0,0,19.80777,0,15.729136,0,4.6659718,0.7579478,0.28153181,0.14282241,0.24205221,0.71846819,0.099229805,108.23531,40.202877,20.395109,34.56517,102.5976,14.170063,0.5,1,0,0,0,0,1,0,0,0,1,0,142.80048,0,0,0,142.80048,0,2,0,0,0,0,0.71428573,-0.0076000001,51.410721,0,6.9216304,0,0,67.075043,0,0,0,38.668736,3.16324,29.355396,0,0,0,28.976957,0,0,105.74378,52.32,0.80309099,3.5849626,1.7723389,5.2655835,142.80048,121.02834,20.395109,0,0,19.80777,67.042938,35.554657,40.202877,141.131,44,6,28 O=C(OC)Nc1[nH]c2c(n1)cccc2,Carbamic acid 1H-benzimidazol-2-yl- methyl ester,DSSTox2DMolFile,6.2690001,10605-21-7,26.745136,1,1,0,0,3,0,9,0,23,3,6,14,7,40.228386,1.7490603,0,0,9,0,0,9,0,3,2,0,0,1.8221613,-2.2184329,-0.61886328,0.62406749,2.2401946,-2.3503022,-0.55689913,0.70781308,2.3151288,-1.9529003,-0.43451902,0.79589951,2.5511081,15.352863,1,0.06666667,10,24,1,15,1,3,0.2,13,0,9.9662552,7.5731111,5.309401,6.1378284,6.7920251,4.0910606,1.8273503,2.6498299,0,0,0.8522011,8,0,-0.81439441,-0.44846219,0.085359119,2.170696,-0.99335849,-0.30645102,0.16581273,2.2788959,-0.48232564,-0.20783079,0.20280983,2.481982,4.692214,9.0773907,2.7792716,0.6991179,0.70613104,-1.9012113,0,6.0769424,5.2424293,0.016644487,14,8.7714405,1.088364,0.010006364,10.515555,4.6799998,2.5344,6.9443893,2.9801309,1.5691129,1.4782277,5,2,1,0,1.067,-2.68523,5.1463962,0,1,10,1,2,1,0,0,0,1.0819514,-1.0819514,0.36095107,0.25904405,63.233978,0,13.399102,35.658428,0,15.681574,19.199511,0,0,5.6825762,0,24.932074,2.503756,0,0.65435374,0.18369417,0.15217526,0.34564629,0.81630582,0.19347103,117.97408,33.118404,27.435829,62.316914,147.17259,34.881084,0.5,1,0,0,0,0,1,0,0,0,1,0,180.291,0,0,0,180.291,0,4,0,2,0,0,0.2857143,1.7412,0,42.112919,27.785418,0,0,35.383869,0,74.861008,0,25.761309,5.2121401,34.862103,16.78553,16.78553,0,24.198118,70.572739,7.3166366,35.383869,67.010002,0.61744827,4.9068904,2.8005028,7.2853322,180.291,213.70308,13.566921,0,0,5.6825762,112.29151,37.384842,30.614649,191.19,314,17,70 O=C(OC1C23C(C(C)(C45C(C)(O4)C4C6(O)C(OC=C6)OC5C4)C(O)C4OCC(C(=O)OC)(C(OC(=O)C)C1)C24)C(O)(C(=O)OC)OC3)/C(=C/C)/C,1H 7H-Naphtho(1 8-bc:4 4a-c')difuran-5 10a(8H)-dicarboxylic acid 10-(acetyloxy)octahydro-3 5-dihydroxy-4-methyl-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-(3a 6a 7 7a-tetrahydro-6a-hydroxy-7a-methyl-2 7-methanofuro(2 3-b)oxireno(e)oxepin-1a(2H)-yl)- dimethyl e,Smiles,6.0640001,11141-17-6,103.77089,0,0,2,4,12,0,0,0,95,3,15,51,29,140.39639,1.4778566,0,0,35,0,0,44,0,0,16,0,0,1.3744973,-2.8907845,-0.47600052,0.32510975,3.1218507,-2.9976313,-0.50675082,0.28269675,3.0119696,-2.6937084,-0.32542983,0.48026964,3.3215194,69.177109,6,0.10344828,0,102,6,58,2,10,0.1724138,96,0,36.896614,29.405499,22.75663,23.532652,23.949268,17.203444,11.208902,12.005161,16,16,0.91646785,14,0,-0.80723214,-0.42035872,-0.060171973,3.7765441,-0.93740672,-0.36933234,-0.037,3.7076826,-0.53206742,-0.21969715,0.042127665,3.9727447,18.946295,24.611515,19.888878,-1.0166324,-1.0166285,-4.1385431,0,5.6075716,17.330191,-1.2692846e-005,11.896436,14,1.0001558,7.567075e-006,37.901306,12.005,4.1805778,34.14674,10.792503,3.7526476,7.2260547,16,3,0,2,0.12,-4.27771,16.772091,1,1,34,0,8,6,3,0,0,4.5533347,-4.5533347,0.071737431,0.078198865,153.66786,20.225574,107.35947,101.83385,0,59.942543,14.708499,15.808495,0,0,13.566921,27.133842,59.275196,17.526293,0.6978482,0.22554956,0.17584905,0.30215177,0.77445042,0.12630272,412.46219,133.31075,103.93533,178.58636,457.73782,74.651039,0.5,1,0,0,0,0,1,0,0,0,1,0,591.04858,0,0,0,591.04858,0,7,1,8,0,0,0.21568628,-0.2031,76.155678,30.981857,235.31761,41.852516,13.232388,73.953308,0,54.987408,37.736813,166.63008,16.42794,194.44786,76.155678,13.232388,44.055325,0,92.72422,72.834373,237.39781,215.34,0.26299152,6.8579812,3.4980583,11.142653,591.04858,738.01715,66.786461,0,0,0,398.89526,84.666061,107.48723,720.72101,7641,125,316 O=C1C=C2C3(O)C(C)(C(C(O)(C(O)CCC(C)C)C)CC3)CCC2C2(C)C1CC(O)C(O)C2,Cholest-7-en-6-one 2 3 14 20 22-pentahydroxy- (2beta 3beta 5beta 22R)-,Chemidplus3DMolFile,6.4239998,13408-56-5,81.670891,0,0,3,5,6,0,0,0,77,5,11,33,26,98.435837,1.2783874,0,0,27,0,0,44,0,0,6,0,0,1.6279202,-2.9098246,-0.49345896,0.53143191,2.9646142,-2.9023621,-0.48838872,0.43939501,2.9964213,-2.6672721,-0.32429841,0.61959791,3.2069392,49.059109,5,0.1388889,0,80,2,36,6,5,0.1388889,78,0,24.560114,20.919973,18.275656,18.560114,15.181047,12.930443,11.504508,11.871646,10,10,0.81021225,15,0,-0.80308986,-0.37787917,0.050634753,3.4800222,-0.92679411,-0.34155467,-0.011040927,3.5157158,-0.54162157,-0.22429581,0.1339072,3.6988766,8.2465649,13.39066,7.3061113,2.8218226,2.8218226,-3.8287785,0,1.6112074,12.716183,0,14,14,1,0,26.074074,8.542222,3.8049941,24.742348,8.0922508,3.600142,6.0673118,6,5,1,0,3.0050001,-4.40482,12.482388,0,1,20,1,4,5,1,0,0,1.4119087,-1.4119087,0.12928373,0.20636524,295.94431,2.2085397,0,33.834076,0,0,0,2.2085397,0,0,0,67.834602,13.566921,0,0.80413353,0.20118062,0.1958665,0.1958665,0.79881936,0,334.19547,83.610062,81.401527,81.401527,331.98694,0,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,415.59702,0,0,0,415.59702,0,8,1,4,0,0,0.060606062,2.7391,126.92613,5.6876111,43.268166,0,17.643185,3.185575,0,17.643185,150.94725,166.63008,12.5142,23.862217,126.92613,17.643185,22.591522,0,168.59042,5.6876111,166.63008,118.22,0.3512581,6.1699252,3.5477967,9.8058481,415.59702,518.74182,13.566921,0,0,0,325.73697,8.458519,81.401527,464.64297,2894,73,192 Cc1cc2c(scc2)cc1,Benzo(b)thiophene 5-methyl-,IndexNet2DMolFile,4.0250001,14315-14-1,24.074345,0,0,1,1,0,0,9,0,18,0,0,10,10,22.529325,1.2516291,0,0,9,0,0,8,0,0,0,0,1,2.0081878,-2.2662268,-0.54213083,0.67094523,2.2238388,-2.099504,-0.38776678,0.84224993,2.4302123,-1.9690936,-0.34549275,0.90154362,2.5710082,11.025656,0,0,10,19,0,11,1,0,0,9,0,6.9746914,6.6114964,5.3867512,6.2675848,4.8601732,4.1795216,2.8600423,3.951925,0,0,0.77381176,5,0,-0.76780355,-0.3719359,0.08508312,2.1196101,-0.60371268,-0.20913821,0.23081897,2.3502023,-0.47878301,-0.15263192,0.27875087,2.477824,0.083414964,1.1029084,1.1029084,3.352334,3.352334,-3.2115247,0,4.6300035,4.5132151,0,14,14,1,0,6.6942148,2.5599999,1.2409972,5.5955977,2.0925002,0.99587071,1.1708789,0,0,1,0,3.326,-3.35923,4.6461563,0,1,10,1,2,0,0,0,0,0.19895232,-0.19895232,0.84405357,0.34899276,29.408449,0,0,19.760618,0,0,0,67.651054,21.969158,0,0,0,0,0,1,0.64572865,0,0,0.35427135,0,138.78928,89.620216,0,0,49.169067,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,138.78928,0,0,0,138.78928,0,3,0,2,0,0,0.2,3.2097199,0,0,0,0,3.185575,0,0,89.707504,0,64.603706,4.6561999,0,0,0,3.185575,3.3187551,86.388748,0,64.603706,0,0.76016748,4.4594316,2.1091723,6.3333778,138.78928,181.13577,0,0,0,0,138.78928,0,0,148.229,108,11,52 S(C(=O)N)CC(N(C)C)CSC(=O)N,Carbamothioic acid S S'-(2-(dimethylamino)-1 3-propanediyl) ester (9CI),Smiles,7.375,15263-53-3,33.025894,1,0,0,2,3,0,0,0,29,2,5,14,7,53.871719,1.8576454,0,0,7,0,0,15,0,3,2,0,2,3.7887819,-2.6585324,-0.15442543,0.15937357,2.5998247,-2.7658751,0.012289903,0.46970335,2.5321219,-2.3684444,0.096270002,0.26244041,2.9023471,23.534105,5,0.38461539,0,28,2,13,4,7,0.53846157,26,0,11.137828,9.8594646,4.9915638,5.1462646,6.430428,5.9115167,0.81649661,0.81649661,0,0,0.96089238,8,0,-0.8574475,-0.32094023,-0.00062643806,2.3447614,-1.3709049,-0.19985951,0.21122904,2.3382726,-0.51490891,-0.075386703,0.18312629,2.634681,8.5890675,11.962547,3.4194007,-1.6982142,-1.0290415,-1.0357993,0,2.5936239,6.0175509,0.78660959,14,6.4334154,1.6793623,0.9208551,14,7.3125,8.0816326,14.190084,7.4198961,8.2071743,7.5206389,5,4,1,0,-0.074000001,-2.1412301,5.9677324,0,1,0,1,0,7,0,0,0,1.0752844,-1.0752844,0.30149144,0.25102705,0,110.06759,0,0,0,0,29.851185,39.521236,35.484978,0,0,0,27.133842,0,0.76458192,0.42196378,0.11209606,0.2354181,0.57803625,0.12332202,185.07381,102.14006,27.133842,56.985027,139.91878,29.851185,0.5,1,0,0,0,0,1,0,0,0,1,0,242.05882,0,0,0,242.05882,0,4,0,0,0,0,0.71428573,0.54040003,65.794373,10.372199,3.9819686,34.467129,0,65.794373,0,0,0,112.16351,6.1559801,47.724434,3.1243138,0,3.9819686,65.794373,0,41.715015,130.23346,89.419998,0.56466961,4.7004399,2.8712771,7.3023758,242.05882,231.27252,27.133842,0,0,35.484978,149.58882,29.851185,62.61882,237.34801,347,14,58 Clc1c(Cl)cc(c(Cl)c1)-c1ccccc1,1 1'-Biphenyl 2 4 5-trichloro-,IndexNet2DMolFile,5.6399999,15862-07-4,32.327553,0,0,1,1,0,0,12,0,22,0,0,15,15,30.681574,1.394617,0,0,12,3,0,7,0,0,0,0,0,1.9689535,-2.2271948,-0.64846647,0.6774646,2.2055855,-2.00544,-0.44533598,0.95265764,2.4496489,-1.8780265,-0.41473481,0.95168263,2.5631773,8.9124489,1,0.0625,12,23,0,16,1,1,0.0625,11,0,10.836499,9.9431324,6.5414519,7.8364987,7.1815405,5.5162244,3.8153841,5.4494896,0,0,0.92413121,8,0,-0.75266451,-0.38921106,0.060321715,2.1942854,-0.5451827,-0.22156835,0.44613326,2.4352489,-0.40118977,-0.18007527,0.41823041,2.5388951,0.77185702,1.7398778,1.7398778,5.6331129,5.6331129,-5.3287835,0,6.9677672,6.4132571,0,14,14,1,0,11.484375,4.8884296,2.5714285,11.027713,4.679646,2.4554458,3.4403863,0,0,1,1,5.7119999,-6.0141301,6.6007972,0,1,12,1,2,1,1,0,0,0.24491793,-0.24491793,0.2818813,0.33569074,115.07654,13.559239,0,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.40824905,0,0,0.59175092,0,217.38162,88.745842,0,0,128.63579,0,0.5,1,0,0,0,0,1,0,0,0,1,0,217.38162,0,0,0,217.38162,0,4,0,2,0,0,0,5.3137999,0,0,0,0,0,0,10.50182,129.87344,0,117.44593,6.6908002,0,0,0,10.50182,6.37115,123.50229,0,117.44593,0,0.59002918,5,2.7186821,7.5203276,217.38162,271.05566,0,0,0,0,217.38162,0,0,257.547,354,22,76 O=C(OCc1cc(Cc2ccccc2)oc1)C1C(C)(C)C1/C=C/1\CCCC\1,Cyclopropanecarboxylic acid 3-(cyclopentylidenemethyl)-2 2-dimethyl- (5-(phenylmethyl)-3-furanyl)methyl ester (1R-trans)-,DougDB3DMolFile,8.1639996,22431-62-5,63.316204,0,0,2,3,1,0,11,0,55,0,1,27,21,68.57486,1.2468156,0,0,24,0,0,28,0,0,3,0,0,1.165729,-2.4767096,-0.52088475,0.51567042,2.9002781,-2.3876631,-0.41895303,0.63407737,2.9336472,-2.2329698,-0.39152649,0.68762445,3.1387017,35.399796,6,0.2,11,58,2,30,2,7,0.23333333,45,0,18.85516,16.240889,15.016144,16.440947,13.036843,10.002593,8.8658428,10.642997,2,2,0.74877822,16,0,-0.84620017,-0.38992789,0.044657726,2.7465858,-0.84552884,-0.26245233,0.11354638,2.840132,-0.53139472,-0.18232322,0.15631302,2.9857354,2.7325764,6.474854,6.474854,6.160862,6.160862,-6.4291153,0,6.9834409,10.684914,0,14,14,1,0,20.280001,8.7885342,4.6094184,16.277859,6.9908028,3.6420238,4.2146411,3,0,1,1,4.6529999,-6.6139998,10.789536,0,1,20,1,4,7,1,0,0,1.1209964,-1.1209964,0.24263741,0.40553227,142.27646,18.017035,8.458519,44.116947,0,14.708499,0,99.268044,0,0,0,0,16.070677,2.503756,0.90364504,0.34115714,0.053773485,0.096354984,0.65884286,0.042581502,312.13699,117.84248,18.574432,33.282932,227.57745,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,345.41992,0,0,0,345.41992,0,8,0,4,0,0,0.48148149,5.95257,0,7.7454643,34.862103,0,20.641563,31.561327,0,143.40872,75.473625,87.578285,10.5269,44.36945,0,8.8215923,15.005546,0,258.677,7.7454643,66.652031,39.439999,0.41024774,5.9068904,3.790879,9.1756639,345.41992,449.07953,13.566921,0,0,0,281.62,50.233006,13.566921,364.48499,2211,33,146 S=C(NC(=O)OC)Nc1c(NC(=S)NC(=O)OC)cccc1,Carbamic acid (1 2-phenylenebis(iminocarbonothioyl))bis- dimethyl ester,DSSTox2DMolFile,4.3299999,23564-05-8,43.863102,0,0,3,4,4,0,6,0,36,4,8,22,8,71.794785,1.9942995,0,0,12,0,0,14,0,4,4,0,2,2.4575696,-2.3685234,-0.4242321,0.54074323,2.2705209,-2.5498846,-0.31170309,0.70978695,2.3942466,-1.9958438,-0.20960782,0.80550152,2.6535745,25.972898,2,0.090909094,6,36,4,22,1,10,0.45454547,26,0,16.53517,13.391884,7.309401,8.2925291,10.455928,6.6850882,1.8273503,2.6498299,0,0,0.94244933,13,0,-0.81660724,-0.40549716,0.12582505,2.2749047,-1.172556,-0.32995439,0.26509485,2.3728833,-0.48247686,-0.1425197,0.27587873,2.6241207,8.2710152,15.551812,4.7303109,1.7718935,1.7718935,-3.5780966,0,8.3629608,8.7372732,0,14,14,1,0,20.045454,10.714286,7.9084287,15.814897,8.350812,6.1096649,6.003056,8,4,1,0,0.83999997,-4.8696799,8.6489038,0,1,6,1,1,2,0,0,0,1.7259196,-1.7259196,0.22479714,0.16242671,63.233978,39.732349,62.769024,71.316856,0,0,38.399021,0,0,0,22.730305,27.133842,5.0075121,0,0.78645021,0.16611521,0.097302839,0.21354976,0.83388478,0.11624693,259.7825,54.871658,32.141354,70.540375,275.45123,38.399021,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,330.32288,0,0,0,330.32288,0,7,0,1,0,0,0.45454547,1.7922,36.0215,51.223816,21.999775,0,0,70.767738,0,70.572739,0,143.62198,8.9966803,69.724205,0,36.0215,0,41.534996,70.572739,15.202316,161.15179,164.89999,0.43949699,5.4594316,3.4315774,8.618721,330.32288,348.3349,89.902863,0,0,22.730305,147.94994,69.739784,112.63317,342.39999,1189,28,100 Clc1ccc(/C=N/NC(N/N=C/c2ccc(Cl)cc2)=N)cc1,Carbonimidic dihydrazide bis((4-chlorophenyl)methylene)-,DougDB3DMolFile,6.6490002,25875-51-8,44.92831,0,0,2,3,3,0,12,0,35,3,6,22,14,59.206188,1.6916054,0,0,15,2,0,13,0,5,0,0,0,1.4531467,-2.2437475,-0.64450163,0.70164168,2.1700861,-2.5070133,-0.53807992,0.83170593,2.3077042,-1.8911127,-0.49986199,0.86342627,2.5193088,16.371691,4,0.17391305,12,36,3,23,1,6,0.26086956,21,0,15.786246,12.935717,8.2735023,9.957819,10.63103,7.0675893,4.2200847,6.0824828,0,0,0.87836665,16,0,-0.80661583,-0.38374382,0.081729695,2.1806202,-1.1658064,-0.26386139,0.25989112,2.2760785,-0.4291147,-0.21605732,0.34508801,2.5071394,6.4382863,8.3457785,2.7129829,3.3195374,4.3344388,-5.1699891,0,10.159731,8.9505377,0.05876679,11.696151,8.2044077,1.2793182,8.7113504,18.340265,9.9881096,7.421875,13.886605,7.4546342,5.4817142,4.7054343,5,3,1,0,9.6110001,-5.28795,8.909893,0,1,14,1,2,6,0,0,0,0.76363569,-0.76363569,0.40098357,0.18773428,130.88504,9.0394926,40.59901,0,0,0,15.681574,0,59.163895,55.426647,0,0,0,0,0.94954377,0.36870059,0,0.050456222,0.63129944,0.050456222,295.11407,114.59054,0,15.681574,196.20511,15.681574,0.5,1,0,0,0,0,1,0,0,0,1,0,310.79565,0,0,0,310.79565,0,8,0,2,0,0,0.86363637,3.4753699,35.776459,1.8990928,34.428715,0,6.37115,33.326015,7.0012131,172.81744,0,78.297287,9.2090101,0,33.326015,67.448425,13.372363,0,141.14548,1.8990928,112.72601,72.629997,0.4530769,5.523562,3.7502439,8.5544682,310.79565,365.57169,18.842079,0,0,18.842079,199.08842,56.280586,55.426647,334.20999,1403,26,104 S=P(OC)(OC)Oc1nc(N(CC)CC)nc(C)c1,Phosphorothioic acid O-(2-(diethylamino)-6-methyl-4-pyrimidinyl) O O-dimethyl ester,DSSTox2DMolFile,9.1540003,29232-93-7,44.931862,0,0,2,3,4,0,6,0,39,0,4,19,9,72.128601,1.8494513,0,0,11,0,0,20,0,3,3,1,1,2.651917,-2.5736656,-0.20503548,0.057900589,2.5009375,-2.63976,-0.092375629,0.123,2.6300564,-2.2924001,0.1057,0.27771226,2.7851646,38.57214,7,0.36842105,6,39,0,19,4,7,0.36842105,33,0,14.466255,13.624335,8.4915638,8.8533716,8.9740057,8.5490093,2.4915638,2.8080604,0,0,0.88616967,9,0,-0.81335509,-0.38116804,-0.10209941,2.4357831,-0.9808017,-0.28101423,-0.037,2.5164409,-0.50810987,-0.086959444,-0.013164534,2.705117,8.9245119,7.9558392,7.9558392,1.7477658,1.7499299,-3.2915606,1.2992227,3.5312324,8.0502672,0.0059488574,14,9.2229748,1.0371046,0.0035570897,17.052631,7.6952662,4.7950053,17.092081,7.714098,4.8072381,6.9394732,6,0,1,0,1.738,-3.5323801,8.1199837,0,1,6,1,1,7,0,0,0,1.6447767,-1.6447767,0.20359093,0.27825198,58.816898,92.515511,0,0,99.947968,0,15.590208,0,0,0,19.680492,5.6825762,0,33.008488,0.52580178,0.17947108,0.1189608,0.47419819,0.82052892,0.35523739,171.01289,58.371555,38.691063,154.22923,266.87057,115.53817,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,325.24213,0,0,0,325.24213,0,5,0,1,0,0,0.63157892,2.5273199,10.045944,33.57106,56.537235,36.879158,2.7567475,70.767738,0,17.643185,0,119.61887,7.9260998,13.843261,40.492691,3.1243138,7.5713482,1.8990928,17.643185,36.879158,226.3669,88.800003,0.48546076,5.2479277,3.0287166,8.2177324,325.24213,321.81082,20.697096,0,0,0,222.64926,81.895775,20.697096,305.33899,714,28,90 S(C)c1nc(NC(C)(C)C)nc(N)n1,10H-Phenothiazine-3 7-diamine N N N' N'-tetramethyl-10-(2-methyl-1-oxopropyl)-,Other,4.2880001,30125-65-6,32.481895,1,1,0,0,3,0,6,0,29,2,5,14,6,46.668449,1.6092569,0,0,8,0,0,15,0,5,0,0,1,2.4698029,-2.6462862,-0.070105806,0.10350263,2.591141,-2.6620948,0.064711206,0.19111951,2.6211319,-2.3812261,0.099413335,0.33229673,2.85729,22.638105,2,0.14285715,6,29,0,14,2,3,0.21428572,23,0,10.767585,9.6437359,6,6.2320509,6.4039969,5.4674335,1.5,1.5,0,0,0.86143965,7,0,-0.8063162,-0.29453936,-0.063972674,2.3289294,-1.335179,-0.16699186,0.047699492,2.3832622,-0.51823246,-0.061999857,0.12806456,2.5907581,8.6730661,8.179553,2.7620661,-0.30186522,-0.30186522,-1.6504042,0,3.8850484,5.9581199,0,14,14,1,0,12.071428,4.6799998,4.3878117,10.168769,3.88604,3.6034369,2.8225887,5,3,1,0,0.352,-3.77579,5.712141,1,1,6,1,1,3,0,0,0,0.85848975,-0.85848975,0.28107169,0.22180116,88.225349,31.384512,0,13.166624,31.363148,0,0,0,37.503109,0,22.730305,0,0,0,0.8602187,0.26845208,0,0.13978127,0.73154789,0.13978127,193.0099,60.233414,0,31.363148,164.13963,31.363148,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,224.37305,0,0,0,224.37305,0,4,0,1,0,0,0.78571427,1.3861001,32.897186,68.36734,0,0,0,32.384254,0,0,0,135.99577,5.9397101,0,50.35659,0.69307917,0,21.808937,32.897186,0,163.88876,76.720001,0.59167278,4.8073549,2.6755393,7.3160162,224.37305,230.06718,17.047728,0,0,23.425066,139.37048,44.529774,40.472794,213.30901,307,16,68 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H]1[C@H]2CO[SH0](=O)OC1,6 9-Methano-2 4 3-benzodioxathiepin 6 7 8 9 10 10-hexachloro-1 5 5a 6 9 9a-hexahydro- 3-oxide beta-isomer (3alpha 5a alpha 6beta 9beta 9a alpha)-,NIST2DMolFile,5.428,33213-65-9,38.226757,0,0,2,2,3,0,0,0,25,0,3,19,14,51.792641,2.0717056,0,0,9,6,0,6,0,0,3,0,1,2.1118207,-2.6234989,-0.63399553,0.45630816,2.9312515,-2.685909,-0.24706192,0.94298542,2.8654797,-2.4011178,-0.16495574,0.96953136,3.1639268,17.289242,0,0,0,27,1,21,2,0,0,26,0,14.215178,14.321764,5.0689139,5.2236147,8.6864109,8.4562111,2.9771802,3.1378639,4,2,1.2728387,7,0,-0.74973845,-0.40564212,-0.058817554,2.7180991,-0.90079558,-0.25302961,0.52950001,2.7572348,-0.52664232,-0.091364212,0.4253,2.9878643,5.6503844,4.6777225,4.6777225,3.6604733,3.6604733,-5.091239,1.0514126,1.1063112,7.347795,0,14,14,1,0,13.959184,3.7998538,1.28,21.923618,6.1135149,2.0978894,7.0542297,3,0,1,0,3.83236,-6.24405,7.6182494,1,1,14,1,3,0,0,0,0,1.1602054,-1.1602054,0.28314346,0.19857274,4.4170794,9.0394926,44.116947,0,0,0,23.136677,0,118.32779,75.172157,0,9.8901939,0,0,0.88374925,0.71590954,0.034812327,0.11625072,0.28409046,0.0814384,251.07347,203.39014,9.8901939,33.026871,80.710197,23.136677,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,284.10034,0,0,0,284.10034,0,4,1,3,0,0,0.10526316,3.6898,0,24.085844,40.047993,41.852516,8.8215923,7.0012131,0,0,0,234.89186,7.73634,41.17667,0,8.8215923,7.0012131,0,0,41.852516,257.84903,54.740002,0.51875818,5.3923173,2.5441034,8.2606421,284.10034,314.94955,25.898455,0,0,0,235.0652,23.136677,25.898455,406.92798,552,48,116 S=C1SSC=2N1CCN=2,3H-Imidazo(2 1-c)-1 2 4-dithiazole-3-thione 5 6-dihydro-,Smiles,5.9239998,33813-20-6,20.607172,1,1,0,0,2,0,0,0,13,0,2,9,4,25.350828,1.9500637,0,0,4,0,0,4,0,2,0,0,3,2.1001468,-2.3895578,-0.29276046,0.5224297,2.5107841,-2.5237937,0.047097139,0.78478146,2.4836357,-2.1275456,0.1057,1.0809038,2.8788707,11.092828,0,0,0,14,2,10,0,0,0,12,0,6.2675848,6.9828753,2.4142137,2.5689142,4.3770099,5.1403933,0.5,0.5,0,0,1.0868245,4,0,-0.84241372,-0.40259135,-0.022109382,2.0021358,-0.97529292,-0.19525658,0.28262824,2.0578978,-0.50430524,-0.054299999,0.52060878,2.3946297,4.6676383,1.2377093,1.2377093,0.8146674,1.3286449,-2.6283889,0,2.5828247,4.2723823,0.96015209,14,5.6180654,1.1822985,1.9212517,5.7600002,2,0.79778391,7.4648433,2.6813614,1.1043541,2.2239938,2,0,1,0,1.712,-3.8977599,4.2317028,0,1,9,1,2,0,0,0,0,0.61405814,-0.61405814,0.28803802,0.50576258,10.651674,0,51.684017,33.466129,0,0,0,43.473358,0,0,0,5.6825762,0,0,0.96079838,0.33910525,0.039201599,0.039201599,0.66089475,0,139.27518,49.155933,5.6825762,5.6825762,95.801819,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.95776,0,0,0,144.95776,0,2,1,2,0,0,0.77777779,1.3379,0,3.8173931,0,36.879158,0,16.78553,0,0,0,105.55553,4.6791,0,19.909843,0,0,0,0,37.572235,105.55553,47.689999,0.80634952,4.321928,1.8419677,6.035696,144.95776,158.49477,37.067089,0,0,0,84.072372,23.818298,37.067089,176.28801,77,9,48 Clc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1,Benzamide N-(((4-chlorophenyl)amino)carbonyl)-2 6-difluoro-,DSSTox2DMolFile,7.8410001,35367-38-5,37.739136,0,0,2,2,2,0,12,0,30,2,4,21,15,59.374424,1.9791474,0,0,14,1,2,9,0,2,2,0,0,1.7756895,-2.2823343,-0.66526902,0.66998422,2.2958236,-2.524997,-0.49610114,0.83612686,2.3559706,-1.9419469,-0.49945757,0.85429454,2.6027873,15.900863,2,0.090909094,12,31,2,22,1,5,0.22727273,17,0,15.405413,11.247771,7.5414519,8.9911995,9.9692345,6.1685438,3.8153841,5.4494896,0,0,0.93829578,12,0,-0.79562956,-0.45825827,0.086855136,2.2537565,-1.1717664,-0.29064512,0.28098047,2.3215971,-0.40750659,-0.21579537,0.22303167,2.5408831,4.5754366,9.3940859,3.1067638,3.8956368,3.8956368,-4.637476,0,9.2942114,7.5898743,0,14,14,1,0,17.355371,8.0222225,5,12.385075,5.6195626,3.4527128,3.314224,4,2,1,0,3.3740001,-4.90765,7.5906739,0,1,12,1,2,2,0,0,0,1.3398908,-1.3398908,0.27718285,0.19770673,110.65946,11.219297,20.250231,0,0,12.949531,17.440542,0,29.581947,0,11.365152,37.384193,13.566921,0,0.69237566,0.34754995,0.19269207,0.30762434,0.65245003,0.11493225,183.0761,91.898209,50.951115,81.341187,172.51906,30.390074,0.5,1,0,0,0,0,1,0,0,0,1,0,264.41727,0,0,0,264.41727,0,6,0,2,0,0,0.80952382,3.5801001,18.01075,28.099491,18.242037,0,27.047791,0,3.5006065,123.50229,0,95.687836,7.4294901,47.724434,29.920227,36.252789,6.6861815,20.767498,123.50229,10.088739,39.148643,58.200001,0.46827638,5.4594316,3.351486,8.4673309,264.41727,321.4498,27.133842,0,0,11.365152,195.52821,30.390074,38.498993,310.68698,1020,30,104 O=C1C=C2C3(O)C(C)(C(C(O)(C(O)CCC(C)C)C)CC3)CCC2C2(C)C1CC(O)C(O)C2,Tris(isotridecyl)amine,Chemidplus3DMolFile,5.8759999,35723-83-2,81.670891,0,0,3,5,6,0,0,0,77,5,11,33,26,98.435837,1.2783874,0,0,27,0,0,44,0,0,6,0,0,1.6279202,-2.9098246,-0.49345896,0.53143191,2.9646142,-2.9023621,-0.48838872,0.43939501,2.9964213,-2.6672721,-0.32429841,0.61959791,3.2069392,49.059109,5,0.1388889,0,80,2,36,6,5,0.1388889,78,0,24.560114,20.919973,18.275656,18.560114,15.181047,12.930443,11.504508,11.871646,10,10,0.81021225,15,0,-0.80308986,-0.37787917,0.050634753,3.4800222,-0.92679411,-0.34155467,-0.011040927,3.5157158,-0.54162157,-0.22429581,0.1339072,3.6988766,8.2465649,13.39066,7.3061113,2.8218226,2.8218226,-3.8287785,0,1.6112074,12.716183,0,14,14,1,0,26.074074,8.542222,3.8049941,24.742348,8.0922508,3.600142,6.0673118,6,5,1,0,3.0050001,-4.40482,12.482388,0,1,20,1,4,5,1,0,0,1.4119087,-1.4119087,0.12928373,0.20636524,295.94431,2.2085397,0,33.834076,0,0,0,2.2085397,0,0,0,67.834602,13.566921,0,0.80413353,0.20118062,0.1958665,0.1958665,0.79881936,0,334.19547,83.610062,81.401527,81.401527,331.98694,0,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,415.59702,0,0,0,415.59702,0,8,1,4,0,0,0.060606062,2.7391,126.92613,5.6876111,43.268166,0,17.643185,3.185575,0,17.643185,150.94725,166.63008,12.5142,23.862217,126.92613,17.643185,22.591522,0,168.59042,5.6876111,166.63008,118.22,0.3512581,6.1699252,3.5477967,9.8058481,415.59702,518.74182,13.566921,0,0,0,325.73697,8.458519,81.401527,464.64297,2894,73,192 O=C(OC(C)C)/C=C(/C=C/CC(CCCC(OC)(C)C)C)\C,2 4-Dodecadienoic acid 11-methoxy-3 7 11-trimethyl- 1-methylethyl ester (E E)-,DSSTox2DMolFile,5.4749999,40596-69-8,58.51696,0,0,2,3,2,0,0,0,56,0,2,22,18,66.772629,1.1923684,0,0,19,0,0,34,0,0,3,0,0,3.6869457,-2.7435112,-0.11459772,0.052373558,2.6948271,-2.6647718,-0.0011480607,0.13055122,2.8020065,-2.49509,0.071990572,0.16374271,2.9418166,41.959038,10,0.47619048,0,55,3,21,8,11,0.52380955,52,0,17.173363,15.439923,14.215178,14.759149,10.158703,8.2660313,7.0097079,7.704196,1,1,0.71110195,15,0,-0.81876653,-0.27104986,-0.10762644,2.6934268,-0.84460527,-0.18352376,-0.037,2.7991686,-0.53430641,-0.095668197,-0.029466888,2.9193888,3.9191742,6.2135453,6.2135453,5.3326216,5.3326216,-4.4586802,0,2.7892733,9.2084751,0,14,14,1,0,22,11.522634,13.194445,19.558237,10.183354,11.610972,9.0531111,3,0,1,1,5.1950002,-5.5637002,9.3025312,0,1,2,1,0,10,1,0,0,0.96761531,-0.96761531,0.30540657,0.36777145,241.89322,15.808495,8.458519,35.658428,0,14.708499,0,33.825527,0,0,0,0,13.566921,5.0075121,0.90978456,0.14203337,0.050347161,0.090215467,0.8579666,0.039868306,335.6442,52.399963,18.574432,33.282932,316.52716,14.708499,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,368.92712,0,0,0,368.92712,0,8,0,0,0,0,0.18181819,5.0619998,0,7.7454643,52.330643,0,4.4107962,38.569443,0,52.929554,75.473625,199.95609,9.2845001,45.861992,0,4.4107962,9.6542244,0,128.40317,7.7454643,235.33995,35.529999,0.42561889,5.3923173,3.7367113,8.5693073,368.92712,388.41968,16.070677,0,0,0,335.6442,17.212255,16.070677,310.478,1414,24,96 ClCC(=O)N(C(COC)C)c1c(CC)cccc1C,Acetamide 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-,DSSTox2DMolFile,4.3390002,51218-45-2,45.953445,0,0,1,2,2,0,6,0,41,0,2,19,15,60.948776,1.4865556,0,0,15,1,0,22,0,1,2,0,0,2.9269798,-2.611912,-0.16233541,0.056246702,2.5803764,-2.7101581,-0.037112422,0.3385345,2.566139,-2.3381152,0.1057,0.35198611,2.8561633,29.324554,7,0.36842105,6,41,1,19,4,7,0.36842105,34,0,14.413849,12.828325,10.430721,11.129392,9.0612793,7.052073,4.6438289,5.5697155,1,1,0.79396904,8,0,-0.81947505,-0.31472403,-0.1037533,2.6421325,-1.0036794,-0.19755925,0.027511626,2.7093289,-0.51699173,-0.088696964,0.098227024,2.9176459,3.5388134,6.03301,6.03301,4.0043693,4.0043693,-3.9598386,0,4.284368,7.8084779,0,14,14,1,0,17.052631,8.3232002,4.2314048,14.929953,7.2300668,3.6531906,5.6812921,3,0,1,0,3.2690001,-3.5522699,8.0289698,1,1,6,1,1,6,0,0,0,1.039884,-1.039884,0.24424461,0.33571452,104.03384,6.6995511,6.6995511,75.836609,0,12.949531,0,51.842564,0,29.581947,0,0,13.566921,2.503756,0.90444899,0.32100958,0.052913804,0.095551021,0.67899042,0.042637218,274.69406,97.495186,16.070677,29.020208,206.21909,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,303.71426,0,0,0,303.71426,0,4,1,1,0,0,0.15789473,3.1640899,3.1243138,5.2587838,38.844074,40.109695,6.37115,54.252274,0,52.929554,0,141.88344,8.0101004,34.862103,0,3.1243138,10.353119,2.7567475,71.797958,45.368481,174.51056,29.540001,0.48546076,5.2479277,2.7789826,8.2558393,303.71426,329.51285,16.070677,0,0,0,274.69406,12.949531,16.070677,283.79898,656,30,88 O=C1N(C)C(N(C)C)=NC(=O)N1C1CCCCC1,3-Cyclohexyl-6-dimethylamino-1-methyl-1 2 3 4-tetrahydro-1 3 5-triazine-2 4-dione,DSSTox2DMolFile,3.22,51235-04-2,40.459862,1,0,0,1,3,0,0,0,38,0,3,18,9,59.963135,1.5779772,0,0,12,0,0,20,0,4,2,0,0,2.0785902,-2.7830663,-0.21662152,0.045812063,2.7456658,-2.7760262,-0.036383666,0.30135018,2.8385608,-2.5332279,0.080538176,0.14528927,2.9967246,31.04014,2,0.10526316,0,39,3,19,2,2,0.10526316,36,0,13.284093,11.218235,8.6128845,8.8449354,8.5197449,6.389832,2.8164966,2.8164966,0,0,0.81243652,9,0,-0.85879517,-0.42361033,-0.11418794,2.6690462,-0.98607475,-0.23997904,-0.037,2.6839359,-0.5272041,-0.1162843,-0.054299999,2.9070163,6.0073242,7.5103574,7.5103574,1.4344808,1.4380686,-2.6252656,0,3.7784991,6.968565,0.0089763338,14,9.042985,1.0525784,0.0053755362,14.409972,5.9698215,2.9629629,11.16944,4.5522823,2.2321587,2.8248024,6,0,1,0,2.0799999,-1.67291,6.7452321,0,1,12,1,2,4,0,0,0,1.4491147,-1.4491147,0.24562186,0.21775314,79.042473,6.6995511,101.69838,0,15.681574,0,34.881084,0,0,0,5.6825762,27.133842,0,0,0.71310592,0.12117451,0.10019162,0.28689405,0.87882549,0.18670245,193.12299,32.816418,27.133842,77.696503,238.00307,50.56266,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,270.81949,0,0,0,270.81949,0,5,0,2,0,0,0.72222221,1.7241,0,20.931948,3.9819686,0,0,115.47709,0,0,94.342026,47.724434,6.8389001,47.724434,26.158472,0,3.9819686,0,94.342026,11.559005,98.691559,56.220001,0.52150291,5.2479277,2.8806431,8.0619936,270.81949,285.75525,32.816418,0,0,0,187.44041,50.56266,32.816418,252.31799,571,30,92 Clc1ccc(C(C(=O)OC(C#N)c2cc(Oc3ccccc3)ccc2)C(C)C)cc1,Benzeneacetic acid 4-chloro-alpha-(1-methylethyl)- cyano(3-phenoxyphenyl)methyl ester,DSSTox2DMolFile,7.9899998,51630-58-1,64.355446,0,0,2,3,2,0,18,0,52,0,2,30,24,77.464081,1.4896938,0,0,25,1,0,22,0,1,3,0,0,1.5429199,-2.6115348,-0.60729837,0.63854975,2.6196113,-2.5445926,-0.48817682,0.80591482,2.6914485,-2.3724985,-0.44214186,0.85431087,2.860651,29.920553,7,0.21875,18,54,1,32,3,9,0.28125,34,1,21.509861,17.543457,14.737604,17.095648,14.473565,10.038905,8.1961527,10.978765,2,2,0.78858489,16,0,-0.7816624,-0.38493714,0.072848484,2.644186,-0.83264267,-0.26386139,0.16445385,2.7596624,-0.52830613,-0.21605732,0.19305076,2.9052918,4.9400339,6.9558983,6.9558983,7.355588,7.355588,-7.6481485,0,11.835026,11.847958,0,14,14,1,0,24.638672,12.296376,7.2592592,18.515221,9.1428804,5.3571234,5.6427479,4,0,1,1,6.7410002,-7.7225599,12.087238,0,1,18,1,3,8,1,0,0,1.1489486,-1.1489486,0.24081317,0.26702249,221.31892,21.436785,22.508045,0,8.458519,14.708499,0,49.634022,29.581947,0,17.742489,0,16.070677,2.503756,0.89667028,0.28599823,0.045980453,0.10332972,0.71400177,0.057349265,362.22223,115.53289,18.574432,41.741451,288.43079,23.167019,0.5,1,0,0,0,0,1,0,0,0,1,0,403.96365,0,0,0,403.96365,0,8,0,3,0,0,0.53333336,6.7754841,10.999887,7.7454643,34.862103,47.661102,10.781946,0,7.9114027,229.36139,6.4686494,116.28753,11.6546,34.862103,42.059242,4.4107962,47.839806,0,229.36139,7.7454643,105.80067,59.32,0.37005648,6,3.708365,9.5212688,403.96365,504.36166,31.30941,0,0,0,332.63873,40.015518,31.30941,419.90799,2659,45,150 Cl/C(/Cl)=C\C1C(C)(C)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1,(RS)-alpha-Cyano-3-phenoxybenzyl (1RS 3RS)-(1RS 3RS)-3-(2 2-dichlorovinyl)-2 2-dimethylcyclopropanecarboxylate,DSSTox2DMolFile,9.0629997,52315-07-8,59.255066,0,0,2,3,2,0,12,0,47,0,2,28,21,75.492668,1.606227,0,0,22,2,0,19,0,1,3,0,0,1.5104976,-2.4677961,-0.62364984,0.60887522,2.8994255,-2.3880198,-0.49312803,0.72477907,2.9234679,-2.2294457,-0.45230508,0.76113546,3.1337574,27.060932,6,0.2,12,49,2,30,2,8,0.26666668,34,1,20.31119,16.945299,13.005553,14.896976,13.323735,9.5404673,7.1307683,9.251585,3,3,0.84918511,15,0,-0.76415575,-0.39886576,0.069389328,2.6037712,-0.84550679,-0.25893196,0.16456926,2.7018528,-0.5098331,-0.19464408,0.21333776,2.854739,5.1579409,6.0000696,6.0000696,6.75348,6.75348,-7.2166677,0,9.6878653,10.940787,0,14,14,1,0,22.68,9.8712816,5.3890305,18.730627,8.0913029,4.3937168,5.4126854,4,0,1,1,5.70436,-6.97859,11.185197,0,1,16,1,3,7,1,0,0,1.1917638,-1.1917638,0.22897145,0.25742945,189.70193,19.125578,27.130459,0,8.458519,14.708499,0,31.616989,59.163895,0,17.742489,0,16.070677,2.503756,0.8919239,0.32907897,0.048092533,0.1080761,0.67092103,0.059983563,344.48135,127.09781,18.574432,41.741451,259.125,23.167019,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,386.22281,0,0,0,386.22281,0,8,1,3,0,0,0.39285713,6.2734842,10.999887,7.7454643,34.862103,47.661102,12.007167,3.8156381,0,176.43184,6.4686494,155.43617,10.8065,34.862103,42.059242,8.8215923,40.558464,0,176.43184,7.7454643,144.94931,59.32,0.38983503,5.9068904,3.669035,9.3150406,386.22281,467.686,31.30941,0,0,0,308.06693,46.84647,31.30941,416.30399,2244,39,146 Cl/C(/Cl)=C\C1C(C)(C)C1C(=O)OCc1cc(Oc2ccccc2)ccc1,Cyclopropanecarboxylic acid 3-(2 2-dichlorovinyl)-2 2-dimethyl- 3-phenoxybenzyl ester (+-)- (cis trans)-,DSSTox2DMolFile,7.902,52645-53-1,57.061859,0,0,2,3,1,0,12,0,46,0,1,26,21,68.651733,1.492429,0,0,21,2,0,20,0,0,3,0,0,1.3992646,-2.4684293,-0.64360768,0.63656932,2.8988717,-2.3869653,-0.49873239,0.74128556,2.9234695,-2.2295868,-0.45777562,0.78287423,3.1336191,27.494141,6,0.21428572,12,48,2,28,2,7,0.25,34,0,18.733841,16.127842,12.63531,14.319627,12.375048,9.1460361,6.9069715,8.918252,2,2,0.84482062,15,0,-0.7645312,-0.40558714,0.062656112,2.579668,-0.84548301,-0.26326945,0.16445385,2.6860924,-0.50986302,-0.19812118,0.19305076,2.832207,3.5878429,5.7934661,5.7934661,6.5354671,6.5354671,-6.6760197,0,8.5906191,10.346804,0,14,14,1,0,20.727041,9,5.0934258,17.899656,7.7243614,4.352191,5.3178234,3,0,1,1,6.0953598,-6.6012201,10.546975,0,1,16,1,3,6,1,0,0,1.0125332,-1.0125332,0.26862866,0.30299798,189.70193,19.125578,6.8309531,22.058474,0,14.708499,0,31.616989,59.163895,0,0,0,16.070677,2.503756,0.9080025,0.30226958,0.051341683,0.091997519,0.69773042,0.040655836,328.49783,109.35532,18.574432,33.282932,252.42545,14.708499,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,361.78076,0,0,0,361.78076,0,8,1,3,0,0,0.34615386,6.3797002,10.999887,7.7454643,34.862103,0,12.007167,3.8156381,0,176.43184,0,176.36243,10.3509,34.862103,10.999887,8.8215923,17.48807,0,197.35811,7.7454643,144.94931,35.529999,0.41210872,5.8073549,3.6983342,9.0788803,361.78076,439.30505,13.566921,0,0,0,321.66687,26.546965,13.566921,391.29398,1945,34,136 Br/C(/Br)=C\[C@H]1[C@@H](C(O[C@H](C#N)c2cc(Oc3ccccc3)ccc2)=O)C1(C)C,Cyclopropanecarboxylic acid 3-(2 2-dibromoethenyl)-2 2-dimethyl- cyano(3-phenoxyphenyl)methyl ester (1R-(1-alpha(S*) 3-alpha))-,DSSTox2DMolFile,10.064,52918-63-5,60.995068,0,0,2,3,2,0,12,0,47,0,2,28,21,75.492668,1.606227,0,2,22,0,0,19,0,1,3,0,0,1.5104976,-2.4680908,-0.62364984,0.60887504,2.8988032,-2.3880026,-0.48152772,0.7847535,2.9238896,-2.2293355,-0.43453899,0.83295953,3.1343594,28.800934,6,0.2,12,49,2,30,2,8,0.26666668,34,1,20.31119,18.605434,13.005553,14.896976,13.323735,10.370535,7.1307683,9.251585,3,0,0.98441464,15,0,-0.76421291,-0.39878428,0.069390774,2.6029303,-0.84550536,-0.25893027,0.16536021,2.7055871,-0.50981253,-0.19464257,0.21334246,2.8611908,5.2598228,6.457561,6.457561,7.0023437,7.0023437,-7.5206518,0,9.4729214,11.302662,0,14,14,1,0,22.68,9.8712816,5.3890305,20.184986,8.7457352,4.7592406,6.3047333,4,0,0,2,6.1163602,-7.6350899,11.684668,0,1,16,0,3,7,2,0,0,1.1449672,-1.1449672,0.2383296,0.26795101,189.70193,21.421455,20.299505,0,8.458519,14.708499,0,118.86668,0,0,17.742489,0,16.070677,2.503756,0.8981353,0.3787058,0.045328535,0.10186469,0.6212942,0.056536153,368.03207,155.18361,18.574432,41.741451,254.58992,23.167019,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,409.77353,0,0,0,409.77353,0,8,1,3,0,0,0.39285713,6.5856838,10.999887,7.7454643,34.862103,47.661102,12.007167,2.924634,0,176.43184,6.4686494,169.04707,11.4213,34.862103,42.059242,8.8215923,39.667461,0,176.43184,7.7454643,158.56021,59.32,0.38983503,5.9068904,3.669035,9.3150406,409.77353,493.74927,31.30941,0,0,0,336.15271,42.311394,31.30941,505.20599,2244,39,146 Clc1c(Cl)c(Cl)cc(O)c1OC,Phenol 3 4 5-trichloro-2-methoxy-,DougDB3DMolFile,5.494,57057-83-7,23.797964,0,0,1,1,2,0,6,0,17,1,3,12,10,31.470856,1.8512268,0,0,7,3,0,5,0,0,2,0,0,2.6922157,-2.2312047,-0.64574915,0.57476974,2.2276893,-2.2374313,-0.27527681,0.93291157,2.4742355,-1.9579759,-0.21351318,0.99499464,2.5290415,8.6420345,1,0.083333336,6,17,0,12,1,1,0.083333336,11,0,9.3009653,8.3344927,4.0773501,4.5938582,5.5745859,4.1141696,1.5773503,2.1498299,0,0,1.089537,6,0,-0.77752018,-0.42729846,-0.013387608,2.0099163,-0.88679022,-0.16221793,0.35601661,2.2736418,-0.48326209,-0.08618132,0.39545238,2.3238249,2.6477859,3.4697192,1.6505833,3.3484981,3.3679967,-3.3819406,0,4.0090737,4.7835793,-0.080102064,8.0600958,14,1.3218319,0.049775317,10.083333,3.8062284,1.8595041,11.737418,4.4946547,2.2205758,4.3963037,2,1,1,0,3.359,-3.27618,4.915278,0,1,6,1,1,1,0,0,0,0.75345439,-0.75345439,0.24059054,0.43098852,15.808495,13.559239,8.458519,44.116947,0,0,0,0,88.745842,0,13.566921,0,0,2.503756,0.98659372,0.56123728,0.013406296,0.013406296,0.43876272,0,184.25597,104.81652,2.503756,2.503756,81.943199,0,0.5,1,0,0,0,0,1,0,0,0,1,0,186.75972,0,0,0,186.75972,0,3,0,1,0,0,0.083333336,3.3610001,36.385113,0,0,0,0,35.383869,10.50182,17.643185,0,127.93279,4.9688802,0,36.385113,0,20.988676,0,17.643185,0,152.8298,29.459999,0.65002245,4.5849624,2.2667766,6.8960271,186.75972,204.15459,2.503756,0,0,0,170.68904,0,16.070677,227.474,181,19,58 N(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C,Diisotridecylamine,Smiles,6.5370002,57157-80-9,83.533615,0,0,2,3,1,0,0,0,82,1,2,27,26,81.133049,0.98942739,0,0,26,0,0,55,0,1,0,0,0,2.9919083,-2.7537508,0.023233237,0.042397704,2.6793973,-2.738775,0.123,0.123,2.8367286,-2.4967005,0.1057,0.1057,2.93677,60.786385,22,0.84615386,0,81,0,26,24,22,0.84615386,81,0,20.003942,19.796837,19.296837,19.296837,13.125897,12.833004,12.125897,12.125897,0,0,0.64984179,24,0,-0.85303146,-0.13676676,-0.1176023,2.8173776,-1.1526366,-0.037,-0.037,2.939188,-0.53700149,-0.054299999,-0.054299999,3.0333056,2.1302795,2.5354722,2.2208114,8.254693,11.391527,-10.294202,0,0,12.315788,0.99938345,14,3.7902215,1.0051868,4.4064946,27,22.29081,26,27,22.29081,26,22.29081,1,1,1,1,10.481,-10.71984,12.468384,0,1,0,0,0,22,2,0,0,0.21805085,-0.21805085,0.40676683,1,406.60379,40.59901,0,0,0,0,0,248.51883,0,0,0,5.6825762,0,0,0.98745251,0.012547493,0.012547493,0.012547493,0.98745251,0,447.20279,5.6825762,5.6825762,5.6825762,447.20279,0,0.5,1,0,0,0,0,1,0,0,0,1,0,452.88538,0,0,0,452.88538,0,12,0,0,0,0,0,8.9097996,18.01075,0,0,36.879158,8.8215923,0,0,0,339.63129,133.30406,12.56517,0,0,26.832342,0,0,339.63129,36.879158,133.30406,12.03,0.37086964,5.7004399,4.4088311,9.1217976,452.88538,502.11145,0,0,0,0,447.20279,0,5.6825762,381.733,3228,24,106 O=C(OC)C(N(C(=O)COC)c1c(C)cccc1C)C,DL-Alanine N-(2 6-dimethylphenyl)-N-(methoxyacetyl)- methyl ester (9CI),DSSTox2DMolFile,3.734,57837-19-1,44.710651,1,0,0,1,3,0,6,0,41,0,3,20,13,60.817608,1.4833562,0,0,15,0,0,21,0,1,4,0,0,2.9633145,-2.5310352,-0.22267398,0.061567754,2.5536699,-2.6684916,-0.089395843,0.12733354,2.5189664,-2.2542479,0.06476745,0.19860911,2.8228414,30.685347,6,0.30000001,6,41,2,20,3,7,0.34999999,33,0,15.284093,12.596715,10.516508,11.292529,9.4339581,6.3865523,3.9635956,4.9567957,1,1,0.78626341,8,0,-0.80339766,-0.3535811,-0.09843225,2.5999966,-1.0058541,-0.25914714,-0.037,2.638773,-0.50328022,-0.12674306,-0.035332419,2.8696828,5.4285431,8.1318111,8.1318111,2.6830733,2.6830733,-3.2306108,0,5.2389832,7.7223926,0,14,14,1,0,18.049999,8.4444447,4.4963264,14.045177,6.477385,3.412905,4.5488009,5,0,1,0,2.0090001,-2.67994,7.7784452,0,1,6,1,1,5,0,0,0,1.479152,-1.479152,0.19794652,0.23092884,88.225349,6.6995511,0,78.016411,22.058474,27.65803,0,51.842564,0,0,0,0,29.637598,2.503756,0.73305047,0.27388287,0.10481729,0.2669495,0.72611713,0.16213222,224.78387,83.983917,32.141354,81.857857,222.65782,49.716503,0.5,1,0,0,0,0,1,0,0,0,1,0,306.64172,0,0,0,306.64172,0,4,0,1,0,0,0.25,1.84434,3.1243138,13.004248,73.706177,20.926258,6.37115,70.767738,0,52.929554,0,102.73479,7.6756001,69.724205,0,3.1243138,10.353119,2.7567475,52.929554,33.930508,170.74577,55.84,0.4689956,5.321928,2.827554,8.4055576,306.64172,328.34796,29.637598,0,0,0,246.84235,30.161787,29.637598,279.336,754,32,94 Clc1ccc([C@@H](C(O[C@H](C#N)c2cc(Oc3ccccc3)ccc2)=O)C(C)C)cc1,Benzeneacetic acid 4-chloro-alpha-(1-methylethyl)- cyano (3-phenoxyphenyl)methyl ester (S-(R* R*))-,DSSTox2DMolFile,9.1920004,66230-04-4,64.355446,0,0,2,3,2,0,18,0,52,0,2,30,24,77.464081,1.4896938,0,0,25,1,0,22,0,1,3,0,0,1.5429199,-2.6115348,-0.60729837,0.63854975,2.6196113,-2.5445926,-0.48817682,0.80591482,2.6914485,-2.3724985,-0.44214186,0.85431087,2.860651,29.920553,7,0.21875,18,54,1,32,3,9,0.28125,34,1,21.509861,17.543457,14.737604,17.095648,14.473565,10.038905,8.1961527,10.978765,2,0,0.78858489,16,0,-0.7816624,-0.38493714,0.072848484,2.644186,-0.83264267,-0.26386139,0.16445385,2.7596624,-0.52830613,-0.21605732,0.19305076,2.9052918,4.9400339,6.9558983,6.9558983,7.355588,7.355588,-7.6481485,0,11.835026,11.847958,0,14,14,1,0,24.638672,12.296376,7.2592592,18.515221,9.1428804,5.3571234,5.6427479,4,0,1,1,6.7410002,-7.7225599,12.087238,0,1,18,1,3,8,1,0,0,1.1489486,-1.1489486,0.24081317,0.26702249,221.31892,21.436785,22.508045,0,8.458519,14.708499,0,49.634022,29.581947,0,17.742489,0,16.070677,2.503756,0.89667028,0.28599823,0.045980453,0.10332972,0.71400177,0.057349265,362.22223,115.53289,18.574432,41.741451,288.43079,23.167019,0.5,1,0,0,0,0,1,0,0,0,1,0,403.96365,0,0,0,403.96365,0,8,0,3,0,0,0.53333336,6.7754841,10.999887,7.7454643,34.862103,47.661102,10.781946,0,7.9114027,229.36139,6.4686494,116.28753,11.6546,34.862103,42.059242,4.4107962,47.839806,0,229.36139,7.7454643,105.80067,59.32,0.37005648,6,3.708365,9.5212688,403.96365,504.36166,31.30941,0,0,0,332.63873,40.015518,31.30941,419.90799,2659,45,150 BrC(Br)(Br)C(Br)[C@H]1[C@@H](C(O[C@H](C#N)c2cc(Oc3ccccc3)ccc2)=O)C1(C)C,Cyclopropanecarboxylic acid 2 2-dimethyl-3-(1 2 2 2-tetrabromoethyl)- alpha-cyano(3-phenoxyphenyl)methyl ester (1R-cis-(1alpha(S*) 3alpha(RS*)))-,DSSTox2DMolFile,9.9449997,66841-25-6,67.09507,0,0,2,3,2,0,12,0,49,0,2,30,23,83.547775,1.7050567,0,4,22,0,0,19,0,1,3,0,0,1.5519086,-2.5030262,-0.58373529,0.5496664,2.9378655,-2.4761877,-0.48191756,0.80591482,2.9465334,-2.2530379,-0.44132856,0.85431087,3.1807394,31.380934,6,0.1875,12,51,1,32,3,9,0.28125,37,1,22.104084,22.533356,13.005553,14.68987,14.051897,12.486409,7.1307683,9.0570965,4,1,1.158235,15,0,-0.76516145,-0.38246748,0.062630072,2.6682279,-0.84589469,-0.26386139,0.17745295,2.7664998,-0.50990516,-0.18772697,0.25312263,2.9415977,5.8509531,6.7267685,6.7267685,8.7692251,8.7692251,-9.025239,0,8.5460272,12.548023,0,14,14,1,0,24.638672,9.8680553,5.5067639,26.651167,10.70332,5.9844279,9.5085316,4,0,0,2,7.1890802,-9.6265898,13.123698,1,1,15,0,3,7,2,0,0,1.3018309,-1.3018309,0.20937771,0.23566432,189.70193,21.377787,20.299505,0,8.458519,14.708499,0,15.808495,174.49939,0,17.742489,0,16.070677,2.503756,0.91325027,0.47098595,0.038602557,0.086749718,0.52901405,0.048147157,439.4296,226.62482,18.574432,41.741451,254.54625,23.167019,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,481.17105,0,0,0,481.17105,0,8,1,3,0,0,0.30000001,7.5564842,10.999887,7.7454643,39.142429,47.661102,12.007167,0,0,158.78867,6.4686494,260.95526,13.0503,34.862103,42.059242,8.8215923,41.023151,0,158.78867,7.7454643,250.4684,59.32,0.37005648,6,3.70734,9.5169201,481.17105,557.6261,31.30941,0,0,0,409.84613,40.015518,31.30941,665.01398,2661,45,160 Cl/C(/C(F)(F)F)=C\[C@@H]1[C@H](C(O[C@H](C#N)c2cc(Oc3ccccc3)ccc2)=O)C1(C)C,Cyclopropanecarboxylic acid 3-(2-chloro-3 3 3-trifluoro-1-propenyl)-2 2-dimethyl- cyano(3-phenoxyphenyl)methyl ester,DSSTox2DMolFile,7.2220001,68085-85-8,60.506065,0,0,2,3,2,0,12,0,50,0,2,31,25,87.930489,1.7586098,0,0,23,1,3,19,0,1,3,0,0,1.5235385,-2.4686091,-0.59185469,0.60883009,2.900667,-2.388541,-0.45896783,0.70920187,2.9239101,-2.2305396,-0.41737241,0.76101279,3.1345725,30.249933,6,0.18181819,12,52,2,33,3,9,0.27272728,37,1,22.81119,17.445299,13.505553,15.396976,14.535061,9.7904673,7.3807683,9.5402603,3,0,0.88697779,16,0,-0.76421434,-0.38133219,0.063701905,2.6434977,-0.84555739,-0.25893185,0.17360583,2.7313373,-0.50993448,-0.19464536,0.18640013,2.8842087,5.7138023,6.6482186,6.6482186,6.9234681,6.9234681,-7.328907,0,9.4703121,11.081831,0,14,14,1,0,25.619835,10.508121,6.1186266,20.176975,8.2057295,4.7483597,5.3408647,4,0,1,1,5.9177599,-7.2403402,11.307413,0,1,16,1,3,7,1,0,0,1.6328813,-1.6328813,0.26214615,0.18788573,189.70193,19.125578,24.819252,0,8.458519,14.708499,9.0455017,31.616989,29.581947,0,53.468395,0,16.070677,2.503756,0.87274665,0.33385471,0.046540678,0.12725337,0.66614527,0.080712691,348.31409,133.24176,18.574432,50.786953,265.85928,32.212521,0.5,1,0,0,0,0,1,0,0,0,1,0,399.10104,0,0,0,399.10104,0,8,0,3,0,0,0.32258064,6.6394839,10.999887,15.50498,34.862103,47.661102,12.007167,3.5006065,0,176.43184,6.4686494,161.16788,10.8267,34.862103,86.939583,16.581108,40.243435,0,176.43184,7.7454643,105.80067,59.32,0.36097246,6.044394,3.7883027,9.608139,399.10104,485.586,31.30941,0,0,0,327.77612,40.015518,31.30941,449.85599,2982,45,164 Cl/C(/Cl)=C\C1C(C)(C)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)c(F)cc1,Cyclopropanecarboxylic acid 2-(2 2-dichlorovinyl)-3 3-dimethyl- ester with (4-fluoro-3-phenoxyphenyl)hydroxyacetonitrile,DSSTox2DMolFile,8.8599997,68359-37-5,59.145275,0,0,2,3,2,0,12,0,47,0,2,29,22,81.144646,1.7264818,0,0,22,2,1,18,0,1,3,0,0,1.5476822,-2.4677651,-0.63482857,0.59167171,2.8994279,-2.3880548,-0.48285776,0.75478315,2.9234669,-2.2294464,-0.45216849,0.76121867,3.1337574,27.170727,6,0.19354838,12,49,2,31,2,8,0.25806451,34,1,21.181435,17.245913,12.928204,14.76722,13.734419,9.6461163,7.0474348,9.084918,3,3,0.87836289,15,0,-0.76408947,-0.40877044,0.066277385,2.6076856,-0.84550762,-0.25567943,0.17198224,2.7008853,-0.5098331,-0.19449532,0.21336183,2.8545589,5.4749765,6.1784658,6.1784658,6.9413924,6.9413924,-7.4192376,0,9.8203936,10.998747,0,14,14,1,0,23.658689,10.08,5.4375181,19.545462,8.2675505,4.4361148,5.5721755,4,0,1,1,5.85536,-7.2735701,11.260839,0,1,16,1,3,7,1,0,0,1.390848,-1.390848,0.19619675,0.21895537,189.70193,10.667059,35.588978,9.0208454,8.458519,14.708499,0,15.808495,59.163895,0,17.742489,11.908636,16.070677,2.503756,0.86290807,0.31480747,0.077893324,0.13709196,0.68519253,0.059198637,337.6937,123.19794,30.483068,53.650089,268.14584,23.167019,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,391.34378,0,0,0,391.34378,0,8,1,3,0,0,0.37931034,6.4125838,10.999887,7.7454643,43.983124,47.661102,12.007167,3.8156381,0,158.78867,6.4686494,170.39629,10.8023,34.862103,57.019356,17.94261,40.558464,0,158.78867,7.7454643,144.94931,59.32,0.3796615,5.9541965,3.6680145,9.4232187,391.34378,473.77911,31.30941,0,0,0,313.1879,46.84647,31.30941,434.29398,2425,42,152 O=C(OC)[C@H](N(C(=O)COC)c1c(C)cccc1C)C,D-Alanine N-(2 6-dimethylphenyl)-N-(methoxyacetyl)- methyl ester,DSSTox2DMolFile,3.8239999,70630-17-0,44.710651,1,0,0,1,3,0,6,0,41,0,3,20,13,60.817608,1.4833562,0,0,15,0,0,21,0,1,4,0,0,2.9633145,-2.5310352,-0.22267398,0.061567754,2.5536699,-2.6684916,-0.089395843,0.12733354,2.5189664,-2.2542479,0.06476745,0.19860911,2.8228414,30.685347,6,0.30000001,6,41,2,20,3,7,0.34999999,33,0,15.284093,12.596715,10.516508,11.292529,9.4339581,6.3865523,3.9635956,4.9567957,1,0,0.78626341,8,0,-0.80339766,-0.3535811,-0.09843225,2.5999966,-1.0058541,-0.25914714,-0.037,2.638773,-0.50328022,-0.12674306,-0.035332419,2.8696828,5.4285431,8.1318111,8.1318111,2.6830733,2.6830733,-3.2306108,0,5.2389832,7.7223926,0,14,14,1,0,18.049999,8.4444447,4.4963264,14.045177,6.477385,3.412905,4.5488009,5,0,1,0,2.0090001,-2.67994,7.7784452,0,1,6,1,1,5,0,0,0,1.479152,-1.479152,0.19794652,0.23092884,88.225349,6.6995511,0,78.016411,22.058474,27.65803,0,51.842564,0,0,0,0,29.637598,2.503756,0.73305047,0.27388287,0.10481729,0.2669495,0.72611713,0.16213222,224.78387,83.983917,32.141354,81.857857,222.65782,49.716503,0.5,1,0,0,0,0,1,0,0,0,1,0,306.64172,0,0,0,306.64172,0,4,0,1,0,0,0.25,1.84434,3.1243138,13.004248,73.706177,20.926258,6.37115,70.767738,0,52.929554,0,102.73479,7.6756001,69.724205,0,3.1243138,10.353119,2.7567475,52.929554,33.930508,170.74577,55.84,0.4689956,5.321928,2.827554,8.4055576,306.64172,328.34796,29.637598,0,0,0,246.84235,30.161787,29.637598,279.336,754,32,94 Clc1ccc(C[C@@H]([C@@H](O)C(C)(C)C)n2ncnc2)cc1,1H-1 2 4-Triazole-1-ethanol beta-((4-chlorophenyl)methyl)-alpha-(1 1-dimethylethyl)- (R* R*)-(+-)-,DSSTox2DMolFile,4.0100002,76738-62-0,46.01786,0,0,1,2,3,0,11,0,40,1,4,20,14,63.080315,1.5770079,0,0,15,1,0,20,0,3,1,0,0,1.9901049,-2.7370672,-0.55099714,0.54844135,2.7273819,-2.7205386,-0.36502817,0.53963232,2.7665255,-2.5009036,-0.23923546,0.83564568,2.9601774,25.584141,4,0.19047619,11,41,0,21,5,5,0.23809524,30,0,14.750712,12.748656,9.8259087,10.759149,9.376029,7.0213175,4.7051773,5.5714984,2,0,0.8171944,9,0,-0.82062227,-0.37106487,0.017571881,2.7183061,-0.89635098,-0.26386139,-0.0070343767,2.7803195,-0.53238297,-0.16873956,0.19305076,2.9546635,5.7230573,6.011827,4.746654,3.1587098,3.1589108,-3.8730559,0,5.6877065,8.1410093,0.00048652495,14,10.312683,1.0042204,0.00029011958,16.371881,6.8400002,4.4963264,13.74516,5.6862888,3.7110548,3.9079475,4,1,1,0,2.5,-3.17103,8.2031174,0,1,11,1,2,5,0,0,0,0.90509909,-0.90509909,0.24415882,0.25319147,119.84234,20.328241,6.6995511,33.249039,24.790518,0,0,33.825527,29.581947,9.4210396,0,19.249496,0,0,0.85171098,0.31003982,0.064815804,0.14828902,0.68996018,0.083473213,252.94768,92.078011,19.249496,44.040016,204.90968,24.790518,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,296.9877,0,0,0,296.9877,0,5,0,2,0,0,0.55000001,3.2177701,25.385227,35.225109,6.4686494,0,3.185575,18.868406,3.5006065,104.1438,3.9819686,139.12669,7.9787798,0,60.610332,0,17.136799,0,123.0122,0,139.12669,50.939999,0.48464775,5.3923173,3.0254285,8.3720274,296.9877,334.85056,15.103616,0,0,0,218.73613,49.581036,28.670536,293.798,802,27,102 Cl/C(/C(F)(F)F)=C\C1C(C)(C)C1C(=O)OCc1c(C)c(-c2ccccc2)ccc1,Cyclopropanecarboxylic acid 3-(2-chloro-3 3 3-trifluoro-1-propenyl)-2 2-dimethyl- (2-methyl(1 1'-biphenyl)-3-yl)methyl ester (Z)-,DSSTox2DMolFile,8.3269997,82657-04-3,60.604446,0,0,2,3,1,0,12,0,51,0,1,29,26,80.389381,1.5762625,0,0,23,1,3,22,0,0,2,0,0,1.500262,-2.4698615,-0.55987674,0.56360126,2.900131,-2.388526,-0.39864784,0.66719133,2.9239256,-2.2309113,-0.36308786,0.70993596,3.1344583,30.953554,5,0.16129032,12,53,2,31,3,7,0.22580644,39,0,21.396976,17.142242,14.05796,15.68987,13.530729,9.6604376,7.8296213,9.9677801,2,2,0.86158431,15,0,-0.76473683,-0.38218147,0.04299663,2.6883013,-0.84554738,-0.23416179,0.17618728,2.79441,-0.51000857,-0.17648438,0.15465142,2.9463556,3.3981857,6.0793476,6.0793476,7.2864323,7.2864323,-7.3925724,0,8.1985874,10.738708,0,14,14,1,0,23.658689,9.2403803,5.0868044,19.339842,7.4960628,4.1033731,4.9990578,2,0,1,1,6.91576,-7.9805598,10.939986,0,1,16,1,3,5,1,0,0,1.1758503,-1.1758503,0.36403745,0.25212103,92.642426,2.2085397,4.5197463,22.058474,0,14.708499,9.0455017,148.90207,29.581947,0,35.725906,0,16.070677,0,0.89393204,0.61332303,0.042802203,0.10606796,0.38667694,0.063265756,335.6391,230.28059,16.070677,39.824677,145.1832,23.754002,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,375.46378,0,0,0,375.46378,0,8,0,3,0,0,0.034482758,6.9288201,0,15.50498,34.862103,0,15.192742,3.5006065,0,165.15981,0,204.93329,10.7368,34.862103,44.880341,16.581108,9.8717566,6.37115,179.71492,7.7454643,139.12669,26.299999,0.3796615,5.9541965,3.7172832,9.4076214,375.46378,465.07114,13.566921,0,0,0,344.6846,17.212255,13.566921,422.87399,2490,44,156 Cl/C(/C(F)(F)F)=C\[C@H]1[C@@H](C(=O)OC(C#N)c2cc(Oc3ccccc3)ccc2)C1(C)C,Cyclopropanecarboxylic acid 3-(2-chloro-3 3 3-trifluoro-1-propenyl)-2 2-dimethyl- cyano(3-phenoxyphenyl)methyl ester (1-alpha(S*) 3-alpha(Z))- (+-)-,DSSTox2DMolFile,8.6359997,91465-08-6,60.506065,0,0,2,3,2,0,12,0,50,0,2,31,25,87.930489,1.7586098,0,0,23,1,3,19,0,1,3,0,0,1.5235385,-2.4686091,-0.59185469,0.60883009,2.900667,-2.388541,-0.45896783,0.70920187,2.9239101,-2.2305396,-0.41737241,0.76101279,3.1345725,30.249933,6,0.18181819,12,52,2,33,3,9,0.27272728,37,1,22.81119,17.445299,13.505553,15.396976,14.535061,9.7904673,7.3807683,9.5402603,3,1,0.88697779,16,0,-0.76421434,-0.38133219,0.063701905,2.6434977,-0.84555739,-0.25893185,0.17360583,2.7313373,-0.50993448,-0.19464536,0.18640013,2.8842087,5.7138023,6.6482186,6.6482186,6.9234681,6.9234681,-7.328907,0,9.4703121,11.081831,0,14,14,1,0,25.619835,10.508121,6.1186266,20.176975,8.2057295,4.7483597,5.3408647,4,0,1,1,5.9177599,-7.2403402,11.307413,0,1,16,1,3,7,1,0,0,1.6328813,-1.6328813,0.26214615,0.18788573,189.70193,19.125578,24.819252,0,8.458519,14.708499,9.0455017,31.616989,29.581947,0,53.468395,0,16.070677,2.503756,0.87274665,0.33385471,0.046540678,0.12725337,0.66614527,0.080712691,348.31409,133.24176,18.574432,50.786953,265.85928,32.212521,0.5,1,0,0,0,0,1,0,0,0,1,0,399.10104,0,0,0,399.10104,0,8,0,3,0,0,0.32258064,6.6394839,10.999887,15.50498,34.862103,47.661102,12.007167,3.5006065,0,176.43184,6.4686494,161.16788,10.8267,34.862103,86.939583,16.581108,40.243435,0,176.43184,7.7454643,105.80067,59.32,0.36097246,6.044394,3.7883027,9.608139,399.10104,485.586,31.30941,0,0,0,327.77612,40.015518,31.30941,449.85599,2982,45,164 S(P(=O)(OCC)N1C(=O)SCC1)C(CC)C,Phosphonothioic acid (2-oxo-3-thiazolidinyl)- O-ethyl S-(1-methylpropyl) ester,DSSTox2DMolFile,5.6329999,98886-44-3,40.778275,1,0,0,1,3,0,0,0,34,0,3,16,9,62.630875,1.8420845,0,0,9,0,0,18,0,1,3,1,2,2.6977832,-2.5877469,-0.16482083,0.042246833,2.6686273,-2.5583639,0.02634001,0.28381178,2.8102279,-2.3262293,0.093397968,0.32271525,3.0031943,35.249725,6,0.375,0,34,1,16,7,6,0.375,33,0,12.181798,12.368866,6.9057775,6.9831276,7.5310225,9.456563,2.8998122,2.8998122,2,2,0.95643789,7,0,-0.77629745,-0.34105286,-0.11775316,2.5024602,-1.2934273,-0.25873357,0.097545765,2.6224663,-0.52146089,-0.11634329,0.14271808,2.7987885,6.4050632,6.7786989,6.7786989,1.4671371,1.4671371,-3.0358434,1.2380227,1.2924579,7.1679177,0,14,14,1,0,14.0625,6.0743804,3.495199,17.23267,7.5464997,4.3868971,8.1278963,4,0,1,0,2.6110001,-3.0192001,7.256062,0,1,5,1,1,6,0,0,0,1.1358262,-1.1358262,0.3231045,0.35399517,104.03384,39.169151,46.542583,0,14.925592,0,14.170063,0,19.760618,0,15.729136,0,4.6659718,13.566921,0.82635796,0.19710113,0.066894017,0.17364204,0.80289888,0.10674802,225.23534,53.722649,18.232893,47.328548,218.84123,29.095655,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,272.56387,0,0,0,272.56387,0,4,0,1,0,0,0.75,2.7613001,22.433765,3.6239426,9.6975851,56.5994,0,0,0,0,18.868406,194.72855,7.0451999,53.217613,0,0,2.7759552,0,18.868406,60.223343,170.86632,46.610001,0.54356444,5,2.6850929,7.7342319,272.56387,277.28827,33.962029,0,0,0,188.1216,50.480247,33.962029,283.353,424,22,76 O=C(N(NC(=O)c1ccc(CC)cc1)C(C)(C)C)c1cc(C)cc(C)c1,Benzoic acid 3 5-dimethyl- 1-(1 1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide,DSSTox2DMolFile,4.3070002,112410-23-8,61.194202,0,0,2,3,2,0,12,0,54,1,3,26,20,74.050491,1.3713053,0,0,22,0,0,28,0,2,2,0,0,2.0086679,-2.6669524,-0.19177438,0.15016371,2.6243751,-2.7597106,-0.045888573,0.21030436,2.6244872,-2.4082007,-2.6514039e-005,0.33028755,2.8805382,33.845795,5,0.18518518,12,55,2,27,2,7,0.25925925,41,0,19.482763,16.512268,14.748559,16.198307,12.112411,8.9431467,7.614078,9.5192051,0,0,0.73641562,13,0,-0.85373956,-0.2981149,-0.12016317,2.6990356,-1.1775264,-0.17534034,-0.037,2.7385614,-0.52409428,-0.10448075,0.013907276,2.9655724,3.9950547,9.2903872,6.0801535,5.8310418,5.8310418,-6.0820746,0,8.6589518,10.654708,0,14,14,1,0,22.29081,9.4674559,6.2608695,16.319445,6.8380179,4.4783201,4.2920251,4,1,1,0,5.4050002,-6.3960199,10.606681,0,1,12,1,2,5,0,0,0,0.95445508,-0.95445508,0.30923471,0.27818552,255.49316,4.4170794,0,0,0,25.899061,0,54.051102,0,9.4210396,0,0,27.133842,0,0.85911065,0.2407075,0.072084852,0.14088935,0.75929248,0.068804488,323.38239,90.605988,27.133842,53.032902,285.80933,25.899061,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,376.41528,0,0,0,376.41528,0,7,0,2,0,0,0.53846157,4.45151,17.888229,13.519359,0,0,63.652306,18.868406,0,123.50229,0,199.95609,10.51247,47.724434,3.0017917,17.888229,15.927875,0,142.3707,10.517568,199.95609,49.41,0.40176207,5.7548876,3.4457686,9.1187506,376.41528,440.31384,27.133842,0,0,9.4210396,313.96136,25.899061,36.554882,352.478,1705,40,132 O=C(OC)/C(=C/OC)/c1c(Oc2ncnc(Oc3c(C#N)cccc3)c2)cccc1,Benzeneacetic acid 2-((6-(2-cyanophenoxy)-4-pyrimidinyl)oxy)-alpha-(methoxymethylene)- methyl ester (E)-,DSSTox2DMolFile,6.6139998,131860-33-8,57.365482,0,0,3,4,5,0,18,0,47,0,5,30,17,77.106781,1.6405699,0,0,22,0,0,17,0,3,5,0,0,1.5667281,-2.2706048,-0.57046211,0.6086123,2.288698,-2.2702978,-0.50571245,0.71344978,2.4191978,-1.9877802,-0.40684643,0.77884591,2.5878544,30.506519,7,0.21875,18,49,2,32,1,9,0.28125,28,1,21.346724,16.233736,12.850853,15.104083,14.655728,8.7348881,5.2707257,7.5993195,0,0,0.81146508,14,0,-0.79398906,-0.45985913,0.061218008,2.4395437,-0.84073311,-0.33014768,0.14696723,2.5797937,-0.48879763,-0.19048429,0.16849998,2.7257671,9.8602047,9.086482,9.086482,4.9324241,4.9324241,-6.3763289,0,13.554484,11.165273,0,14,14,1,0,24.638672,12.888889,6.9976859,16.906073,8.7190952,4.6863012,4.9135222,8,0,1,0,3.2539999,-5.5113602,11.130585,0,1,19,1,3,8,0,0,0,2.0470095,-2.0470095,0.14551173,0.15903173,128.6765,20.225574,59.275021,97.215919,24.790518,14.708499,0,0,0,0,29.107641,0,21.07819,2.503756,0.84133834,0.13252521,0.059313469,0.15866166,0.86747479,0.099348195,334.50064,52.689587,23.581945,63.080963,344.89203,39.499016,0.5,1,0,0,0,0,1,0,0,0,1,0,397.5816,0,0,0,397.5816,0,7,1,3,0,0,0.43333334,4.093184,21.999775,41.316525,45.861992,47.661102,6.37115,70.767738,0,198.4608,0,20.116058,10.6781,45.861992,86.630188,0,43.088955,3.185575,195.27522,7.7454643,70.767738,103.56,0.37005648,6,3.6553826,9.5262642,397.5816,476.00073,45.178318,0,0,0,259.19443,93.208855,45.178318,403.39398,2630,46,148 Clc1ncc(CN2/C(=N/[N+](=O)[O-])/NCC2)cc1,1H-Imidazol-2-amine 1-((6-chloro-3-pyridinyl)methyl)-4 5-dihydro-N-nitro-,DSSTox2DMolFile,4.1680002,138261-41-3,31.791929,1,0,0,1,2,0,6,0,27,1,3,17,9,53.023716,1.9638413,0,0,9,1,0,10,0,5,2,0,0,1.7781286,-2.5181687,-0.5785318,0.56048441,2.5461586,-2.5837412,-0.50178605,0.62717444,2.5067406,-2.2149315,-0.35681716,0.74489105,2.8681746,16.568069,3,0.16666667,6,28,2,18,2,3,0.16666667,20,0,12.250712,9.5926151,5.3533711,5.9746914,8.1478672,5.3500352,2.0529122,2.6329932,0,0,0.95983821,10,0,-0.89419627,-0.38318923,0.063389853,2.3466177,-1.168339,-0.30738962,0.14722018,2.3698206,-0.51375902,-0.18085398,0.22335412,2.6313066,7.2933512,7.5149889,5.0552082,1.454808,1.4548537,-2.8914945,0,5.8530831,6.2808595,0.00010649628,12.782694,10.965944,1.00112,6.5459237e-005,13.432098,6.25,4,10.379024,4.7449212,2.9941998,2.8969204,7,1,1,0,2.1630001,-2.1698899,6.1049175,0,1,12,1,2,4,0,0,0,1.0332506,-1.0332506,0.29219133,0.35051405,43.246567,81.198021,9.0107584,15.681574,0,0,7.7664976,33.931049,29.581947,0,0,5.6825762,0,5.6825762,0.9174583,0.32305479,0.049033891,0.082541719,0.67694521,0.033507831,212.64992,74.878151,11.365152,19.131649,156.90343,7.7664976,0.5,1,0,0,0,0,1,0,0,0,1,0,231.78157,0,0,0,231.78157,0,5,1,2,0,0,0.64705884,0.95429999,18.01075,28.77203,0,87.814163,3.185575,16.663008,3.0717793,52.500725,0,57.588223,6.2294102,6.9630942,36.572849,68.945755,6.2573543,0,70.9403,38.778248,39.148643,86.339996,0.54234898,5.1699252,3.0858457,7.8556833,231.78157,255.86082,15.103616,0,0,5.6825762,152.37199,58.623379,20.786192,255.66499,559,20,84 S(P(=O)(OCC)N1C(=O)SCC1)[C@H](CC)C,,Name2DMolFile,6.1100001,960003-90-1,40.778275,1,0,0,1,3,0,0,0,34,0,3,16,9,62.630875,1.8420845,0,0,9,0,0,18,0,1,3,1,2,2.6977832,-2.5877469,-0.16482072,0.042246804,2.6686273,-2.5583639,0.02634001,0.28381178,2.8102279,-2.3262293,0.093397968,0.32271525,3.0031943,35.249725,6,0.375,0,34,1,16,7,6,0.375,33,0,12.181798,12.368866,6.9057775,6.9831276,7.5310225,9.456563,2.8998122,2.8998122,2,1,0.95643789,7,0,-0.77629745,-0.34105277,-0.1177532,2.5024602,-1.2934273,-0.25873357,0.097545765,2.6224663,-0.52146089,-0.11634329,0.14271808,2.7987885,6.4050632,6.7786984,6.7786984,1.4671372,1.4671372,-3.0358436,1.2380227,1.2924579,7.1679177,0,14,14,1,0,14.0625,6.0743804,3.495199,17.23267,7.5464997,4.3868971,8.1278963,4,0,1,0,2.6110001,-3.0192001,7.256062,0,1,5,1,1,6,0,0,0,1.1358261,-1.1358261,0.32310459,0.35399523,104.03384,39.169151,46.542583,0,14.925592,0,14.170063,0,19.760618,0,15.729136,0,4.6659718,13.566921,0.82635796,0.19710113,0.066894017,0.17364204,0.80289888,0.10674802,225.23534,53.722649,18.232893,47.328548,218.84123,29.095655,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,272.56387,0,0,0,272.56387,0,4,0,1,0,0,0.4375,2.7613001,22.433765,3.6239426,9.6975851,56.5994,0,0,0,0,18.868406,194.72855,7.0451999,53.217613,0,0,2.7759552,0,18.868406,60.223343,170.86632,46.610001,0.54356444,5,2.6850929,7.7342319,272.56387,277.28827,33.962029,0,0,0,188.1216,50.480247,33.962029,283.353,424,22,76 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