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 O=C1C(CC)(c2ccccc2)C(=O)NC(=O)N1,2 4 6(1H 3H 5H)-Pyrimidinetrione 5-ethyl-5-phenyl-,DSSTox2DMolFile,2.681,50-06-6,33.727516,1,1,0,0,3,0,6,0,29,2,5,17,9,48.08746,1.6581883,0,0,12,0,0,12,0,2,3,0,0,2.2186267,-2.5613515,-0.55450386,0.55760205,2.6591647,-2.7842083,-0.50674492,0.67126656,2.6011665,-2.3223538,-0.38156867,0.7004329,2.8980157,17.312485,2,0.11111111,6,30,3,18,3,2,0.11111111,21,0,12.466255,9.3186026,7.0938582,8.052042,8.1082258,5.3337164,3.7213438,4.7431822,0,0,0.84546036,8,0,-0.76103753,-0.43633094,0.086986333,2.5332735,-1.183949,-0.3545354,0.1554832,2.5106981,-0.51807946,-0.21506928,0.16946924,2.7875495,5.1597557,10.189634,2.7666147,1.4192457,1.4101061,-2.657691,0,6.2806029,6.3112674,-0.58702654,6.8473511,14,1.9773675,0.52777743,13.432098,5.3254437,2.2907231,9.0361023,3.4842544,1.4656065,1.8520046,5,2,1,0,1.7180001,-2.94871,6.2230406,0,1,12,1,2,2,0,0,0,1.1037036,-1.1037036,0.33847693,0.24392195,45.216946,0,0,0,0,25.899061,17.440542,81.251015,0,0,11.365152,13.566921,27.133842,0,0.62122393,0.60086918,0.18344131,0.37877607,0.39913085,0.19533478,137.83311,133.31693,40.700764,84.040367,88.556549,43.339603,0.5,1,0,0,0,0,1,0,0,0,1,0,221.87347,0,0,0,221.87347,0,4,0,2,0,0,0.58823532,0.70039999,36.0215,15.347524,47.724434,0,3.185575,0,0,88.215919,18.868406,57.188232,6.0092402,71.586647,0,36.0215,3.185575,0,107.08433,15.347524,33.326015,75.269997,0.54234898,5.1699252,2.6406655,7.9212403,221.87347,260.38242,40.700764,0,0,11.365152,126.46796,43.339603,52.065914,232.239,458,31,88 ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,Benzene 1 1'-(2 2 2-trichloroethylidene)bis(4-chloro-,DSSTox2DMolFile,7.2709999,50-29-3,41.541138,0,0,2,2,0,0,12,0,28,0,0,19,18,41.164005,1.470143,0,0,14,5,0,9,0,0,0,0,0,2.0474043,-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 Clc1c(C(=O)O)c(Cl)ccc1Cl,Benzoic acid 2 3 6-trichloro-,DougDB3DMolFile,4.4239998,50-31-7,22.464378,0,0,1,1,2,0,6,0,15,2,4,12,9,27.442099,1.8294733,0,0,7,3,0,3,0,0,2,0,0,2.6930974,-2.1197498,-0.65455902,0.66385579,2.2039206,-2.0684757,-0.39689457,0.91681951,2.3695405,-1.8043449,-0.35030013,0.95316458,2.5191684,5.4976211,1,0.083333336,6,15,1,12,1,1,0.083333336,8,0,9.3009653,7.9118428,3.6547005,4.3009648,5.536581,4.0392547,1.9106836,2.6498299,0,0,1.1089886,5,0,-0.70650142,-0.44752029,0.086077765,1.9733315,-0.8539651,-0.23979066,0.41782048,2.1654775,-0.40232101,-0.1691819,0.4119049,2.2988002,3.0360301,3.5196128,0.72369099,3.1946447,3.6202555,-3.6825097,0,4.8807707,4.730792,-0.99931622,3.8352127,14,1.0056829,4.3447747,10.083333,3.8062284,2.0408163,10.872091,4.133688,2.2289443,3.7451527,2,1,1,0,3.3529999,-3.5571499,4.8033538,0,1,6,1,1,1,0,0,0,0.6453445,-0.6453445,0.50501722,0.39754215,31.616989,15.767779,0,0,0,0,14.708499,0,88.745842,13.566921,0,0,13.566921,0,0.84112519,0.65110838,0.076230243,0.15887482,0.34889162,0.082644574,149.69753,115.87968,13.566921,28.275419,62.093269,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,177.97295,0,0,0,177.97295,0,3,0,1,0,0,0,3.345,0,7.7454643,0,25.385227,27.047791,0,10.50182,35.286369,0,117.44593,4.8431301,23.862217,0,25.385227,13.687394,0,35.286369,7.7454643,117.44593,37.299999,0.65002245,4.5849624,2.2189748,6.8996458,177.97295,200.57373,0,0,0,0,136.13062,14.708499,27.133842,225.45799,181,18,58 O=[N+]([O-])c1c(O)ccc([N+](=O)[O-])c1,Phenol 2 4-dinitro-,DSSTox2DMolFile,4.224,51-28-5,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.5624354,-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 O=C(OCC)N,Carbamic acid ethyl ester,DSSTox2DMolFile,1.2309999,51-79-6,12.651551,1,1,0,0,1,0,0,0,13,1,2,6,2,21.699345,1.6691804,0,0,3,0,0,7,0,1,2,0,0,2.6925194,-2.3711865,-0.21123835,0.1608631,2.359298,-2.513401,0.123,0.24596429,2.3586407,-2.1465473,0.068793289,0.1057,2.5800056,9.8664494,1,0.2,0,12,1,5,2,2,0.40000001,11,0,4.9915638,3.6009536,2.2071068,2.284457,2.7700555,1.6927054,0.70710677,0.70710677,0,0,0.89981389,4,0,-0.79296994,-0.3720077,0.00086309522,1.7601531,-1.3702825,-0.093207687,0.054200001,1.7427915,-0.51344275,-0.11701855,-0.054299999,1.9665036,2.7289097,6.9952221,1.9293411,-0.56949955,-0.56949955,0.11968109,0,1.2428702,2.2221625,0,14,14,1,0,6,3.2,5.3333335,4.5392232,2.257915,3.5028975,1.7081968,3,2,1,0,-0.186,-0.27313,2.1956129,0,1,0,1,0,1,0,0,0,0.59494853,-0.59494853,0.68217427,0.47395217,29.408449,0,0,22.058474,0,0,19.199511,0,17.742489,0,0,13.566921,2.503756,0,0.66242033,0.32363415,0.1538164,0.33757967,0.67636585,0.18376325,69.209412,33.813168,16.070677,35.270187,70.666435,19.199511,0.5,1,0,0,0,0,1,0,0,0,1,0,104.4796,0,0,0,104.4796,0,2,0,0,0,0,0.66666669,0.1016,32.897186,7.3166366,10.999887,20.926258,0,0,0,0,0,57.188232,2.12094,34.862103,0,0,0,32.897186,0,28.242895,33.326015,52.32,0.85240519,3.321928,1.9086127,4.7417293,104.4796,91.172188,13.566921,0,0,17.742489,51.466923,21.703266,31.30941,89.094002,32,3,20 ClC(Cl)(Cl)C(P(=O)(OC)OC)O,Phosphonic acid (2 2 2-trichloro-1-hydroxyethyl)- dimethyl ester,DSSTox2DMolFile,3.3729999,52-68-6,25.752344,0,0,1,1,4,0,0,0,20,1,5,12,6,41.683674,2.0841837,0,0,4,3,0,8,0,0,4,1,0,4.5273967,-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=NN(CC)CC,Ethanamine N-ethyl-N-nitroso-,DSSTox2DMolFile,2.1199999,55-18-5,16.70993,1,1,0,0,2,0,0,0,17,0,2,7,4,26.267588,1.5451522,0,0,4,0,0,10,0,2,1,0,0,3.0202088,-2.5490956,-0.067716181,0.050265048,2.4871089,-2.6007586,0.01993875,0.123,2.4698834,-2.2981243,0.1057,0.19573008,2.7318013,12.55007,3,0.5,0,16,1,6,4,3,0.5,15,0,5.6986704,4.7168889,3.4142137,3.4142137,3.3460653,2.4292433,1.4142135,1.4142135,0,0,0.80330765,4,0,-0.8158676,-0.25150687,-0.10973495,2.0135942,-0.92457831,-0.17841129,-0.037,2.0287189,-0.51937038,-0.054299999,-0.020136548,2.2305648,3.7935009,3.7392364,3.7392364,0.27061316,0.27061316,-0.61973166,0,1.0250347,2.7991333,0,14,14,1,0,7,4.1666665,2.6666667,5.4335904,3.0744152,1.8574653,2.3864446,3,0,1,0,0.50099999,-0.44525,2.8194494,1,1,0,1,0,3,0,0,0,0.36123097,-0.36123097,0.34669825,0.65694326,58.816898,14.623725,40.59901,0,0,0,0,0,0,16.965525,0,0,0,0,1,0.12950271,0,0,0.87049729,0,131.00516,16.965525,0,0,114.03963,0,0.5,1,0,0,0,0,1,0,0,0,1,0,131.00516,0,0,0,131.00516,0,2,1,0,0,0,0.71428573,1.0096,0,3.0017917,0,60.978024,0,19.702038,0,0,0,66.652031,2.8715999,0,22.703829,24.098869,0,0,0,36.879158,66.652031,32.669998,0.80309099,3.5849626,1.9502121,5.2406015,131.00516,114.59744,31.589249,0,0,0,99.415909,0,31.589249,102.137,48,6,24 O=C(N)c1ccccc1,Benzamide,DSSTox2DMolFile,2.263,55-21-0,18.889551,1,1,0,0,1,0,6,0,16,1,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.2906082,-2.1963778,-0.64762491,0.69884193,2.1785934,-2.4580374,-0.53807992,0.76804841,2.265321,-1.8703184,-0.49986199,0.85431087,2.5005538,7.950449,1,0.11111111,6,16,1,9,0,1,0.11111111,9,0,6.6902347,4.8723497,3.8867514,4.6902347,4.3045306,2.6534829,2.1606836,3.1498299,0,0,0.77805269,5,0,-0.8169657,-0.3876867,0.080098078,1.9705637,-1.3703277,-0.26386139,0.16445385,2.0601146,-0.42881867,-0.21605732,0.19305076,2.2698753,1.981679,6.3138399,1.7640638,0.98498118,0.98498118,-1.3489712,0,4.2678924,3.5864575,0,14,14,1,0,7.1111112,3.2396693,2,4.359375,1.8443956,1.0576172,0.89337915,2,2,1,0,0.84899998,-1.637,3.6122785,0,1,6,1,1,1,0,0,0,0.36609772,-0.36609772,0.81058604,0.72012556,79.042473,2.2085397,0,0,0,12.949531,0,0,0,17.742489,0,0,13.566921,0,0.78873026,0.24945758,0.10809438,0.21126971,0.7505424,0.10317533,98.9935,31.30941,13.566921,26.516451,94.200546,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.50996,0,0,0,125.50996,0,3,0,1,0,0,0.77777779,0.78549999,32.897186,5.2587838,0,0,27.047791,0,0,88.215919,0,0,3.49599,23.862217,0,0,3.185575,32.897186,88.215919,5.2587838,0,43.09,0.7642045,4.1699252,2.1498685,6.0047355,125.50996,146.62631,13.566921,0,0,17.742489,81.251015,12.949531,31.30941,121.139,88,9,40 S=P(OC)(OC)Oc1cc(C)c(SC)cc1,Phosphorothioic acid O O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester,DSSTox2DMolFile,4.9390001,55-38-9,39.437897,0,0,1,2,3,0,6,0,31,0,3,16,11,55.00256,1.774276,0,0,10,0,0,15,0,0,3,1,2,2.4705942,-2.3747358,-0.31567964,0.057900582,2.4141293,-2.2856126,-0.020862259,0.24275433,2.639508,-2.0769501,0.1057,0.47064295,2.7549412,30.766106,5,0.3125,6,31,0,16,4,5,0.3125,25,0,12.181798,12.247926,7.2320509,7.8533711,7.5421538,8.3821068,2.2380338,3.0436769,0,0,0.92061913,9,0,-0.74605298,-0.37389505,-0.10209942,2.2915988,-0.80443555,-0.22047244,0.0093096886,2.4844267,-0.48716274,-0.12904929,0.107811,2.6041522,4.8515105,6.272614,6.272614,2.8285341,2.8285341,-3.7239814,1.3056014,3.4788203,7.2442751,0,14,14,1,0,14.0625,6.0743804,3.7692308,16.273466,7.0996885,4.4383001,7.2210336,3,0,1,0,3.3740001,-4.00317,7.4092531,0,1,6,1,1,5,0,0,0,1.1607732,-1.1607732,0.28701869,0.39434466,81.018532,31.384512,0,8.458519,71.316856,0,15.590208,2.2085397,0,19.760618,13.997915,0,0,33.008488,0.5666917,0.24923941,0.11927436,0.4333083,0.75076061,0.31403393,156.82864,68.975563,33.008488,119.91555,207.76863,86.907066,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,276.7442,0,0,0,276.7442,0,5,0,1,0,0,0.875,3.6130199,6.9216304,0,56.537235,0,3.185575,104.00964,0,52.929554,0,83.716118,7.1891999,13.843261,6.9216304,1.5507339,8.4290028,0,52.929554,0,223.62558,59.779999,0.54356444,5,2.9473886,7.6910062,276.7442,285.90869,13.997915,0,0,0,214.14758,48.598694,13.997915,278.33301,457,23,76 O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-],1 2 3-Propanetriol trinitrate,DSSTox2DMolFile,4.9190001,55-63-0,19.131966,1,0,0,1,0,0,0,0,20,0,0,15,6,36.789822,1.8394911,0,0,3,0,0,5,0,3,9,0,0,3.8478408,-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,3.5699999,56-23-5,10.48,1,1,0,0,0,0,0,0,5,0,0,5,4,3.6096404,0.72192812,0,0,1,4,0,0,0,0,0,0,0,3.0237157,-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,5.3150001,56-38-2,38.575104,0,0,1,2,3,0,6,0,32,0,3,18,11,61.868111,1.9333785,0,0,10,0,0,14,0,1,5,1,1,2.4274604,-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 S=C=NCC=C,Isothiocyanic acid allyl ester,DSSTox2DMolFile,6.0640001,57-06-7,14.373965,1,1,0,0,2,0,0,0,11,0,2,6,3,18.444107,1.6767371,0,0,4,0,0,5,0,1,0,0,1,2.4487805,-2.1990368,-0.46225721,0.51027828,2.1790569,-2.1867111,-0.35625529,0.68094712,2.2083845,-1.9306314,-0.23103134,0.76453418,2.4464495,7.9260349,2,0.40000001,0,10,3,5,2,2,0.40000001,7,0,4.8284273,4.1635222,2.4915638,3.1213202,2.9142137,1.9687036,0.81649661,1.2071068,0,0,0.81867772,5,0,-0.76219249,-0.34022939,0.046333186,1.621091,-0.7772671,-0.20129548,0.16967851,1.7161211,-0.45792356,-0.11569762,0.27433476,1.919492,3.1960711,1.3827227,1.3827227,1.3289983,1.3289993,-1.5160025,0,2.0778353,2.7400286,2.398278e-006,14,12.620099,1.0000334,1.4297705e-006,6,5,5.3333335,5.03652,4.0214372,4.1069999,3.375675,1,0,1,0,2.1949999,-1.24084,3.0047517,0,1,1,1,0,2,0,0,0,0.32201305,-0.32201305,0.49933726,0.73362672,15.808495,0,0,51.684017,0,0,0,29.408449,22.275568,0,0,5.6825762,0,0,0.9544881,0.45945063,0.045511909,0.045511909,0.5405494,0,119.17653,57.366592,5.6825762,5.6825762,67.492516,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,124.85911,0,0,0,124.85911,0,3,1,0,0,0,0,1.2752,0,13.945737,0,18.439579,0,16.78553,0,17.643185,0,77.292824,3.0091,0,16.78553,0,0,0,17.643185,32.385315,77.292824,44.450001,0.85240519,3.321928,2.1492555,4.7043028,124.85911,114.96221,37.067089,0,0,0,65.516449,22.275568,37.067089,99.156998,35,3,18 N(N)(C)C,Hydrazine 1 1-dimethyl-,DSSTox2DMolFile,3.8840001,57-14-7,11.054344,1,1,0,0,2,0,0,0,12,1,3,4,2,15.01955,1.2516291,0,0,2,0,0,8,0,2,0,0,0,2.3237901,-2.4833477,0.0026445799,0.072637521,2.3247049,-2.7052963,0.059325375,0.1534,2.2037613,-2.1903093,0.10255667,0.11701697,2.6003661,8.745656,0,0,0,11,0,3,2,0,0,11,0,3.5773504,3.0245638,2,2,1.7320508,1.152626,0,0,0,0,0.75367755,2,0,-0.88023812,-0.1850699,-0.087362483,1.7283111,-1.3747665,-0.14201166,-0.0066,1.6459886,-0.5128426,-0.07270588,-0.054299999,1.9591472,4.3385153,1.9071431,0.84224784,-2.4376237,-0.5583092,0.26277104,0,0,1.7424635,0.98725015,14,5.1110768,1.9070655,2.6006684,4,1.3333334,0,4,1.3333334,0,1.3333334,2,2,1,0,-1.33,0.66259003,1.6914413,1,1,0,1,0,0,0,0,0,0.22097363,-0.22097363,0.5,0.83118379,0,0,67.79892,0,0,0,0,21.480953,0,0,0,0,0,0,1,0.2406024,0,0,0.75939757,0,89.279877,21.480953,0,0,67.79892,0,0.5,1,0,0,0,0,1,0,0,0,1,0,89.279877,0,0,0,89.279877,0,1,1,0,0,0,1,-0.5783,32.774666,3.0017917,0,0,0,65.794373,0,0,0,0,1.7874399,0,3.0017917,0,0,32.774666,0,0,65.794373,29.26,0.95443398,2.5849626,1,3.5032582,89.279877,69.042786,0,0,0,0,67.79892,0,21.480953,60.099998,9,0,12 ClC(Cl)(Cl)C(O)(C)C,2-Propanol 1 1 1-trichloro-2-methyl-,DougDB3DMolFile,3.119,57-15-8,19.049551,1,1,0,0,1,0,0,0,15,1,2,8,6,26.196987,1.7464658,0,0,4,3,0,7,0,0,1,0,0,4.0203915,-2.5555854,-0.080281697,0.05082418,2.6153896,-2.6097186,0.062150054,0.68949997,2.6011846,-2.3338356,0.1057,0.58530003,2.8402357,8.9124489,0,0,0,14,0,7,3,1,0.14285715,14,0,7,6.8488936,3,3,3.25,3.1744468,1.25,1.25,0,0,1.1678957,3,0,-0.78245008,-0.2402817,-0.13415472,2.0561347,-0.89697343,-0.11894462,0.29892614,2.1349475,-0.52270448,-0.054299999,0.4253,2.2974122,2.172132,2.7100976,1.414129,2.3545704,2.3545747,-2.0656533,0,0,3.3813472,-1.4347016e-005,11.843232,14,1.0001744,8.5532465e-006,8,1.75,2.2222223,13.385702,3.1542673,4.2672844,5.27776,1,1,1,0,1.97308,-2.4501801,3.5540316,1,1,0,1,0,0,0,0,0,0.46215707,-0.46215707,0.48288009,0.48010755,58.816898,0,0,0,0,0,0,0,88.745842,0,0,13.566921,0,0,0.91580123,0.63497162,0.08419878,0.08419878,0.36502838,0,147.56274,102.31276,13.566921,13.566921,58.816898,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,161.12965,0,0,0,161.12965,0,2,1,0,0,0,1,2.1275001,25.385227,0,0,0,0,0,0,0,0,184.09796,3.6587801,0,25.385227,0,0,0,0,0,184.09796,20.23,0.75787848,3.8073549,1.5501993,5.7063603,161.12965,145.90515,0,0,0,0,147.56274,0,13.566921,177.45799,58,9,38 O=C1C(CCC(C)C)(CC)C(=O)NC(=O)N1,2 4 6(1H 3H 5H)-Pyrimidinetrione 5-ethyl-5-(3-methylbutyl)-,DSSTox2DMolFile,3.4230001,57-43-2,35.968273,1,0,0,1,3,0,0,0,34,2,5,16,8,53.106453,1.5619545,0,0,11,0,0,18,0,2,3,0,0,2.7542472,-2.7155349,-0.44874597,0.42035809,2.7466221,-2.801281,-0.22709027,0.398238,2.784966,-2.4790614,-0.2536512,0.50697476,2.9779871,23.871725,4,0.25,0,34,3,16,6,4,0.25,31,0,12.344935,9.9234152,7.6986704,7.9307213,7.4195566,5.5895348,3.9771624,4.0545125,0,0,0.8330301,8,0,-0.80192953,-0.40528625,0.070592225,2.6577754,-1.1838952,-0.30572593,0.018506758,2.6649346,-0.53454983,-0.20702699,0.14020142,2.8754804,5.1923008,9.8982687,2.5454893,1.9930172,1.9700141,-2.4509685,0,3.215626,6.1246676,-0.45733514,7.0743499,14,1.9994069,0.36478648,14.0625,5.5576558,3.0297265,10.916496,4.2351041,2.276736,2.8895311,5,2,1,0,2.1270001,-3.3893499,6.0206399,0,1,6,1,1,4,0,0,0,1.0917639,-1.0917639,0.34216398,0.24690989,137.85938,0,0,0,0,25.899061,17.440542,0,0,0,11.365152,13.566921,27.133842,0,0.63972133,0.2232051,0.17448302,0.36027867,0.77679491,0.18579566,149.22452,52.065914,40.700764,84.040367,181.19897,43.339603,0.5,1,0,0,0,0,1,0,0,0,1,0,233.26489,0,0,0,233.26489,0,4,0,1,0,0,0.5625,1.1849999,36.0215,15.347524,47.724434,0,4.4107962,0,0,0,56.605217,123.84026,5.8477402,71.586647,0,40.432297,0,0,56.605217,15.347524,99.978043,75.269997,0.54356444,5,2.7250171,7.7256527,233.26489,249.8493,40.700764,0,0,11.365152,137.85938,43.339603,52.065914,226.276,418,26,78 OC(CO)C,1 2-Propylene glycol,DSSTox2DMolFile,0.34900001,57-55-6,12.218344,1,1,0,0,2,0,0,0,13,2,4,5,3,17.350828,1.3346791,0,0,3,0,0,8,0,0,2,0,0,2.5395389,-2.4994161,-0.47544527,0.60839319,2.4935732,-2.5990858,-0.57227945,0.4758231,2.4260721,-2.2787199,-0.39932597,0.66776508,2.7032907,8.745656,1,0.25,0,12,0,4,3,1,0.25,12,0,4.2844572,3.1788843,2.284457,2.284457,2.2700555,1.5600252,0.98559856,0.98559856,1,1,0.87513351,3,0,-0.7988084,-0.32177269,0.11451183,1.8746544,-0.92257667,-0.41017962,-0.0087453928,1.8260105,-0.52565068,-0.2149085,0.15761356,2.0624852,2.6169329,4.089324,1.6536386,-0.25402343,-0.25402343,0.32306921,0,0,1.8931813,0,14,14,1,0,5,2.25,4,5,2.25,4,2.25,2,2,1,0,-0.63599998,0.48732999,1.914418,0,1,0,1,0,1,0,0,0,0.4379144,-0.4379144,0.49031675,0.5031352,29.408449,0,0,8.458519,22.058474,0,0,0,0,0,0,27.133842,0,0,0.43495613,0.31167084,0.31167084,0.56504387,0.68832916,0.25337303,37.86697,27.133842,27.133842,49.192318,59.925442,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,87.059288,0,0,0,87.059288,0,2,0,0,0,0,0.40000001,-0.64050001,50.770454,0,6.4686494,20.926258,0,0,0,0,0,33.326015,1.87666,0,50.770454,0,6.4686494,0,0,20.926258,33.326015,40.459999,0.90438145,3,1.5219281,4.1971598,87.059288,77.737846,0,0,0,0,59.925442,0,27.133842,76.095001,18,2,16 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,6.8189998,57-74-9,39.040756,0,0,2,2,0,0,0,0,24,0,0,18,17,37.310043,1.5545852,0,0,10,8,0,6,0,0,0,0,0,2.206598,-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 O=C1C(C)=CC(=O)c2c1cccc2,1 4-Naphthalenedione 2-methyl-,DSSTox2DMolFile,6.1950002,58-27-5,26.298344,1,1,0,0,2,0,6,0,21,0,2,13,9,28.184917,1.342139,0,0,11,0,0,8,0,0,2,0,0,2.1339419,-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,6.6069999,58-89-9,27.640759,0,0,1,1,0,0,0,0,18,0,0,12,12,28.529325,1.5849625,0,0,6,6,0,6,0,0,0,0,0,2.760252,-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,5.3520002,58-90-2,21.415586,0,0,1,1,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,4,0,2,0,0,1,0,0,2.6751878,-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 Clc1c(C)cc(O)cc1,Phenol 4-chloro-3-methyl-,DSSTox2DMolFile,4.4159999,59-50-7,19.969551,1,1,0,0,1,0,6,0,16,1,2,9,8,24.697031,1.5435644,0,0,7,1,0,7,0,0,1,0,0,2.4091668,-2.2662504,-0.59232241,0.63381368,2.2386284,-2.1001432,-0.40641987,0.78333032,2.4327114,-1.9796983,-0.38011912,0.84988761,2.5433884,8.0724487,0,0,6,16,0,9,1,0,0,10,0,6.8533711,5.813158,4.2320509,4.8533711,4.1983771,3.0285873,2.2380338,3.0436769,0,0,0.87056345,5,0,-0.76449388,-0.36914602,0.053646315,2.0003715,-0.76171559,-0.21421483,0.16614285,2.2092299,-0.47899991,-0.15776888,0.28466949,2.3032081,1.1769558,3.0810003,1.3825134,2.2614698,2.2615221,-2.1254904,0,3.4598935,3.7204924,-0.00070942973,10.148783,14,1.0058705,0.00042308707,7.1111112,2.7222223,1.704142,6.310812,2.375654,1.4632158,1.6658117,1,1,1,0,2.523,-1.91769,3.8345454,0,1,6,1,1,0,0,0,0,0.28175494,-0.28175494,0.46362299,0.67421752,76.833931,4.5197463,8.458519,0,0,0,0,2.2085397,29.581947,0,13.566921,0,0,0,1,0.33555922,0,0,0.66444081,0,135.1696,45.357407,0,0,89.812202,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,0,1,0,0,0,2.3540201,25.385227,0,0,0,3.185575,0,3.5006065,52.929554,0,77.718086,3.7853799,0,25.385227,0,11.929609,0,52.929554,0,72.474655,20.23,0.7642045,4.1699252,2.0374763,6.0213828,135.1696,155.67963,0,0,0,0,121.60268,0,13.566921,142.58499,84,10,42 O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,Glycine N N'-1 2-ethanediylbis(N-(carboxymethyl)-,DSSTox2DMolFile,3.6889999,60-00-4,36.884689,0,0,2,4,10,0,0,0,36,8,18,20,6,62.898018,1.7471672,0,0,10,0,0,16,0,2,8,0,0,4.357224,-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 O(CC)CC,Ethane 1 1'-oxybis-,DSSTox2DMolFile,1.462,60-29-7,14.50993,1,1,0,0,1,0,0,0,15,0,1,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.1906097,-2.4882212,-0.036267851,0.055688325,2.4245961,-2.4803076,0.090948753,0.123,2.444916,-2.2452159,0.1057,0.10616669,2.6567869,12.84807,2,0.5,0,14,0,4,4,2,0.5,14,0,4.1213202,3.8224618,3.4142137,3.4142137,2.4142137,1.9915638,1.4142135,1.4142135,0,0,0.69037396,4,0,-0.81966996,-0.19943514,-0.10431167,1.8816197,-0.82849741,-0.089454167,-0.037,1.9236701,-0.52041459,-0.069632679,-0.054299999,2.084446,1.4341011,1.8254412,1.8254412,0.72779554,0.72779554,-0.47172064,0,0,2.16747,0,14,14,1,0,5,4,4,5,4,4,4,1,0,1,0,0.88999999,-0.3876,2.2834415,0,1,0,1,0,2,0,0,0,0.35377476,-0.35377476,0.40206456,1,58.816898,0,44.116947,0,0,0,0,0,0,0,0,0,0,2.503756,0.97625369,0.02374633,0.02374633,0.02374633,0.97625369,0,102.93385,2.503756,2.503756,2.503756,102.93385,0,0.5,1,0,0,0,0,1,0,0,0,1,0,105.43761,0,0,0,105.43761,0,2,0,0,0,0,0,1.0427999,0,0,10.999887,41.852516,0,0,0,0,0,66.652031,2.2167001,10.999887,0,0,0,0,0,41.852516,66.652031,9.2299995,0.90438145,3,1.8464394,4.1464396,105.43761,92.765663,2.503756,0,0,0,102.93385,0,2.503756,74.123001,20,2,14 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 2aalpha 3beta 6beta 6aalpha 7beta 7aalpha)-,DSSTox2DMolFile,7.21,60-57-1,40.336346,0,0,2,2,1,0,0,0,27,0,1,19,17,45.852638,1.6982459,0,0,12,6,0,8,0,0,1,0,0,1.7603511,-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 Nc1ccccc1,Benzenamine,DSSTox2DMolFile,2.993,62-53-3,16.327551,1,1,0,0,0,0,6,0,14,1,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-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)C,Acetamide thio- (VAN) (8CI),DSSTox2DMolFile,2.444,62-55-5,10.853965,1,1,0,0,1,0,0,0,9,1,2,4,1,14.919684,1.6577427,0,0,2,0,0,5,0,1,0,0,1,2.5914834,-2.2683909,-0.13703541,0.26788741,2.1458266,-2.4870231,-0.037655052,0.43156531,2.1889362,-1.9346321,0.055070762,0.41923317,2.4954801,5.9460349,0,0,0,8,1,3,1,0,0,7,0,3.5773504,3.3020952,1.5,1.5773503,1.7320508,1.4010476,0.5,0.57735026,0,0,0.93016028,2,0,-0.83938771,-0.22538188,0.029168615,1.5056934,-1.3700505,-0.15107915,0.19946706,1.5657678,-0.46584153,-0.057443332,0.235842,1.8598697,2.5572424,3.4568312,0.54765534,0.15173876,0.15173876,-0.47156963,0,0.98062289,2.0235946,0,14,14,1,0,4,1.3333334,0,4.1861248,1.4241805,0,1.4904493,1,2,1,0,-0.58700001,-0.92984998,2.0949652,0,1,0,1,0,0,0,0,0,0.13956226,-0.13956226,0.77138996,0.85328662,29.408449,0,31.384512,0,0,0,0,8.6756124,0,17.742489,0,0,0,0,1,0.30292144,0,0,0.69707853,0,87.21106,26.418102,0,0,60.792961,0,0.5,1,0,0,0,0,1,0,0,0,1,0,87.21106,0,0,0,87.21106,0,1,0,0,0,0,0.5,0.2924,32.897186,0.71334887,0,0,0,0,0,0,0,78.518044,2.2460401,0,0,0,0,32.897186,0,0.71334887,78.518044,58.110001,0.95443398,2.5849626,1,3.5032582,87.21106,75.357979,31.384512,0,0,17.742489,29.408449,8.6756124,49.126999,75.135002,9,0,12 Cl/C(/Cl)=C\OP(=O)(OC)OC,Phosphoric acid 2 2-dichloroethenyl dimethyl ester,DSSTox2DMolFile,4.7420001,62-73-7,22.905552,0,0,1,2,4,0,0,0,18,0,4,11,5,37.407166,2.0781758,0,0,4,2,0,7,0,0,4,1,0,3.7021461,-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=NN(C)C,Methanamine N-methyl-N-nitroso-,DSSTox2DMolFile,1.897,62-75-9,10.522758,1,1,0,0,2,0,0,0,11,0,2,5,2,18.543972,1.6858157,0,0,2,0,0,6,0,2,1,0,0,2.612699,-2.3934007,-0.071976058,0.046922874,2.3104818,-2.4869256,0.011027637,0.123,2.2261169,-2.1368539,0.1057,0.20388593,2.5560362,8.1772423,1,0.25,0,10,1,4,2,1,0.25,9,0,4.2844572,3.3026755,2,2,2.2700555,1.2770014,0,0,0,0,0.87738991,3,0,-0.81693369,-0.26512137,-0.11307713,1.6826555,-0.92478055,-0.18737553,-0.037,1.6502711,-0.50603443,-0.054299999,-0.016136667,1.9019737,3.7730427,3.6458294,3.6458294,-0.24640805,-0.24640805,-0.12227162,0,1.0249944,1.8903565,0,14,14,1,0,5,2.25,4,3.4180405,1.3523968,1.9370372,0.92450941,3,0,1,0,-0.18099999,0.20917,1.857079,1,1,0,1,0,1,0,0,0,0.35711211,-0.35711211,0.42329082,0.65299058,0,14.623725,0,67.79892,0,0,0,0,0,16.965525,0,0,0,0,1,0.17069963,0,0,0.82930034,0,99.388168,16.965525,0,0,82.422646,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.388168,0,0,0,99.388168,0,2,1,0,0,0,0.60000002,0.22939999,0,3.0017917,0,24.098869,0,85.496414,0,0,0,0,1.9482,0,22.703829,24.098869,0,0,0,0,65.794373,32.669998,0.90438145,3,1.5219281,4.1971598,99.388168,77.542496,31.589249,0,0,0,67.79892,0,31.589249,74.083,18,2,16 O=C(Oc1c2c(ccc1)cccc2)NC,Carbamic acid methyl- 1-naphthyl ester,DSSTox2DMolFile,4.4460001,63-25-2,31.158724,1,1,0,0,1,0,10,0,26,1,2,15,11,39.138134,1.5053129,0,0,12,0,0,11,0,1,2,0,0,1.9302522,-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 OCC,Ethyl alcohol,DSSTox2DMolFile,0.53399998,64-17-5,8.3227577,1,1,0,0,1,0,0,0,9,1,2,3,2,11.01955,1.2243944,0,0,2,0,0,6,0,0,1,0,0,1.6329932,-2.3613851,-0.23031633,0.29641473,2.3196595,-2.3782039,-0.20443316,0.27721819,2.3375793,-2.1351309,-0.13424273,0.36044881,2.5375211,6.5592418,0,0,0,8,0,2,2,0,0,8,0,2.7071068,2.1543205,1.7071068,1.7071068,1.4142135,1.0233345,0.70710677,0.70710677,0,0,0.76771754,2,0,-0.80301636,-0.23622845,0.00418645,1.5843509,-0.8735171,-0.17786309,-0.024753533,1.6047966,-0.51971358,-0.13065805,0.051119875,1.773644,1.3328327,2.0639029,0.97711152,0.15029076,0.15029076,0.097579233,0,0,1.2586986,0,14,14,1,0,3,2,0,3,2,0,2,1,1,1,0,-0.063000001,0.28479001,1.3310919,0,1,0,1,0,0,0,0,0,0.22042485,-0.22042485,0.82653278,1,29.408449,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.79138678,0.20861323,0.20861323,0.20861323,0.79138678,0,51.466923,13.566921,13.566921,13.566921,51.466923,0,0.5,1,0,0,0,0,1,0,0,0,1,0,65.033844,0,0,0,65.033844,0,1,0,0,0,0,1,-0.0014,25.385227,0,0,20.926258,0,0,0,0,0,33.326015,1.27598,0,25.385227,0,0,0,0,20.926258,33.326015,20.23,0.99107605,2,0.91829586,2.5,65.033844,52.129848,0,0,0,0,51.466923,0,13.566921,46.069,4,0,6 O=C(O)C,Acetic acid of a concentration of more than 10 per cent by weight of acetic acid,DSSTox2DMolFile,2.8570001,64-19-7,7.791172,1,1,0,0,2,0,0,0,8,2,4,4,1,12,1.5,0,0,2,0,0,4,0,0,2,0,0,2.5914834,-2.1126781,-0.34313339,0.32402351,2.2029383,-2.1788414,-0.29387939,0.31123307,2.1805754,-1.9099463,-0.17495027,0.43853068,2.4089134,5.3308282,0,0,0,7,1,3,1,0,0,6,0,3.5773504,2.3554618,1.5,1.5773503,1.7320508,0.92773092,0.5,0.57735026,0,0,0.94611794,2,0,-0.70765167,-0.37115502,0.032638159,1.4933616,-0.87237728,-0.31304502,0.015972581,1.461992,-0.46941051,-0.17854132,0.13331607,1.6920401,2.2611806,4.4864602,1.6757514,-0.30495745,-0.28176248,0.15862127,0,0.95450735,1.3971273,-0.99059439,4.9774923,14,1.0546956,2.7819705,4,1.3333334,0,2.997,0.86699998,0,0.64959973,2,1,1,0,-0.079000004,0.40626001,1.3916161,0,1,0,1,0,0,0,0,0,0.41088387,-0.41088387,0.73499775,0.63663435,0,0,29.408449,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.60315639,0.38082162,0.19041081,0.39684361,0.61917835,0.20643279,42.975372,27.133842,13.566921,28.275419,44.116947,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,71.250793,0,0,0,71.250793,0,1,0,0,0,0,0,0.090899996,0,7.7454643,23.862217,25.385227,0,0,0,0,0,33.326015,1.3309799,23.862217,0,25.385227,0,0,0,7.7454643,33.326015,37.299999,0.95443398,2.5849626,1,3.5032582,71.250793,59.210377,0,0,0,0,29.408449,14.708499,27.133842,60.051998,9,0,12 O=C(N)c1c(O)cccc1,Benzamide 2-hydroxy-,DSSTox2DMolFile,3.1329999,65-45-2,19.691551,1,1,0,0,2,0,6,0,17,2,4,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.4522195,-2.2027767,-0.65055907,0.69603491,2.2059813,-2.4557157,-0.58408511,0.73457515,2.3302615,-1.8849934,-0.47917178,0.85186768,2.5167747,7.950449,1,0.1,6,17,1,10,0,1,0.1,10,0,7.5604777,5.2422132,3.809401,4.5604777,4.7152143,2.7937562,2.0773504,2.9831634,0,0,0.84629935,5,0,-0.81692779,-0.45078516,0.11772886,2.0157318,-1.3703424,-0.31586617,0.16726157,2.1292465,-0.43142635,-0.22720179,0.24721609,2.3062906,2.7533555,8.1365528,1.5079808,0.55775648,0.54074103,-1.0849361,0,4.4700727,3.7937014,-0.17911328,7.6611552,14,1.6000682,0.11766513,8.1000004,3.4082839,1.9911112,5.2554688,2.0894046,1.1643749,1.09808,3,3,1,0,0.53899997,-1.27505,3.7460229,0,1,6,1,1,1,0,0,0,0.55574745,-0.55574745,0.53756708,0.47425196,63.233978,2.2085397,8.458519,0,0,12.949531,0,0,0,17.742489,13.566921,0,13.566921,0,0.79870129,0.34067705,0.10299279,0.20129868,0.65932298,0.098305896,105.21045,44.876331,13.566921,26.516451,86.850571,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.7269,0,0,0,131.7269,0,3,0,1,0,0,0.80000001,0.49110001,58.282413,5.2587838,0,0,27.047791,0,0,70.572739,0,5.2434282,3.6624701,23.862217,25.385227,0,8.4290028,32.897186,70.572739,5.2587838,0,63.32,0.72192812,4.321928,2.1508632,6.3392239,131.7269,153.70685,13.566921,0,0,17.742489,73.901039,12.949531,44.876331,137.138,114,12,46 O=CCCCCC,Hexaldehyde,DSSTox2DMolFile,3.756,66-25-1,19.363516,1,0,0,1,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.4633985,-2.6196513,-0.15713541,0.033870693,2.5709252,-2.4706123,-0.062084936,0.123,2.7242289,-2.3738668,0.036070101,0.1057,2.8187134,14.076484,4,0.66666669,0,18,1,6,5,4,0.66666669,17,0,5.5355339,4.8140259,4.4057775,4.5355339,3.4142137,2.8510573,2.615355,2.7071068,0,0,0.6976012,6,0,-0.79637587,-0.22212493,-0.1261293,2.1415379,-0.80804592,-0.18335173,-0.037,2.2660296,-0.53040999,-0.099732637,-0.054299999,2.356997,1.6183581,2.4003694,2.4003694,2.0125864,2.0125864,-1.3639898,0,0.68982542,2.9990339,0,14,14,1,0,7,6,6,6.0467501,5.03652,4.8770623,4.3506541,1,0,1,0,1.972,-1.37788,3.1548221,0,1,0,1,0,4,0,0,0,0.28829727,-0.28829727,0.71934009,1,76.833931,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.72225773,0.10577026,0.10577026,0.27774227,0.89422977,0.17197201,92.642426,13.566921,13.566921,35.625397,114.7009,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.7656,0,0,44.007435,0,0,0,0,0,75.473625,33.326015,3.0206001,23.862217,0,0,0,0,75.473625,0,53.471233,17.07,0.80309099,3.5849626,2.398303,5.1689868,128.26782,126.23975,13.566921,0,0,0,92.642426,22.058474,13.566921,100.161,56,4,22 O=C1C(CC=2C(=O)Oc3c(C=2O)cccc3)=C(O)c2c(O1)cccc2,2H-1-Benzopyran-2-one 3 3'-methylenebis(4-hydroxy-,DSSTox2DMolFile,4.8179998,66-76-2,46.253517,0,0,3,3,4,0,12,0,37,2,6,25,17,53.509827,1.4462116,0,0,19,0,0,12,0,0,6,0,0,1.4660107,-2.3721497,-0.58786625,0.64470786,2.4530199,-2.3518384,-0.5172478,0.74564755,2.5206754,-2.0981963,-0.4230448,0.79874754,2.7257869,18.866484,2,0.071428575,12,40,4,28,2,2,0.071428575,24,0,17.551678,12.85333,10.325909,12.137464,12.058551,7.5337658,5.8618073,8.1161566,0,0,0.85839802,12,0,-0.75767785,-0.48562181,0.086843081,2.5289903,-0.91448432,-0.39519516,0.18670197,2.6256783,-0.4634909,-0.22034603,0.23289014,2.8122895,5.8221116,9.4384651,4.6980953,3.7329409,3.8052177,-5.0490842,0,11.21258,9.0116329,-1.9665543,4.8114195,14,1.1610491,5.0528746,18.367348,7.5526471,3.453032,12.940544,5.2368112,2.3656225,2.7106872,6,2,1,0,3.6559999,-5.2007198,8.7257538,0,1,22,1,4,2,0,0,0,1.4436975,-1.4436975,0.2066533,0.18893383,130.88504,20.225574,33.834076,0,0,29.416998,0,0,0,0,27.133842,0,32.141354,0,0.77503633,0.21661991,0.11745988,0.22496365,0.78338009,0.10750378,212.07854,59.275196,32.141354,61.558353,214.36168,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,273.63687,0,0,0,273.63687,0,6,0,4,0,0,0.51999998,3.1531,21.999775,15.490929,47.724434,50.770454,6.37115,6.37115,0,151.63232,18.868406,10.486856,8.7868605,47.724434,21.999775,50.770454,23.229156,10.486856,160.01389,15.490929,0,93.059998,0.43513325,5.8073549,3.2873161,9.0065184,273.63687,377.68375,27.133842,0,0,0,184.94469,34.424511,54.267685,336.29898,1424,46,138 O=Cc1ccc(Oc2ccccc2)cc1,Benzaldehyde 4-phenoxy- (9CI),DSSTox2DMolFile,4.6339998,67-36-7,31.15193,0,0,1,1,1,0,12,0,25,0,1,15,12,32.771408,1.3108563,0,0,13,0,0,10,0,0,2,0,0,1.6824347,-2.226326,-0.64360768,0.70236534,2.1904817,-2.0663471,-0.53807992,0.80591482,2.3974595,-1.8997666,-0.49986199,0.85431087,2.5148032,13.80607,3,0.1875,12,26,1,16,0,3,0.1875,13,0,10.510225,8.0899992,7.2735028,8.8031187,7.3813415,4.6646767,4.0207257,5.857738,0,0,0.7507481,10,0,-0.75959724,-0.38246748,0.082197174,2.1775966,-0.77291834,-0.26386139,0.16445385,2.367274,-0.40551978,-0.21605732,0.19305076,2.4817164,2.3647776,4.2865548,4.2865548,3.4178162,3.4178162,-3.5333354,0,7.4110026,5.9036427,0,14,14,1,0,11.484375,5.915,3.5,7.5647187,3.7664227,2.1670659,1.8994619,2,0,1,0,3.4430001,-3.1737001,5.9867592,0,1,12,1,2,3,0,0,0,0.58993101,-0.58993101,0.39691597,0.52003765,144.48499,16.917038,0,0,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.80890632,0.080542184,0.080542184,0.1910937,0.91945779,0.11055151,161.40202,16.070677,16.070677,38.12915,183.46051,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,199.53119,0,0,0,199.53119,0,5,1,2,0,0,0.86666667,3.2914,10.999887,0,20.14522,0,27.047791,0,0,158.78867,0,10.486856,5.8345499,23.862217,10.999887,0,13.672431,0,158.78867,0,20.14522,26.299999,0.59002918,5,3.0394096,7.4656386,199.53119,250.60469,13.566921,0,0,0,161.40202,24.562231,13.566921,198.22099,408,18,72 OC,Methanol,DSSTox2DMolFile,0.056000002,67-56-1,5.2291722,1,1,0,0,1,0,0,0,6,1,2,2,1,7.5097752,1.2516291,0,0,1,0,0,4,0,0,1,0,0,1,-2.1208301,-0.25895673,0.31579092,2.0544915,-2.2057691,-0.26203239,0.29174978,1.971117,-1.8959461,-0.16761988,0.38912594,2.257108,4.372828,0,0,0,5,0,1,1,0,0,5,0,2,1.4472136,1,1,1,0.44721359,0,0,0,0,0.83357197,1,0,-0.79947412,-0.24217759,0.018489556,1.2547024,-0.87318265,-0.23848191,-0.023556227,1.1937971,-0.49949074,-0.14240223,0.06795232,1.4285204,1.318568,2.0318065,0.91229153,-0.11069764,-0.11069764,0.34379137,0,0,0.80431288,0,14,14,1,0,2,0,-0,2,0,-0,0,1,1,1,0,-0.40400001,0.61199999,0.88550556,0,1,0,1,0,0,0,0,0,0.21748719,-0.21748719,1,1,0,0,0,0,35.658428,0,0,0,0,0,0,13.566921,0,0,0,0.27560842,0.27560842,1,0.72439158,0.72439158,0,13.566921,13.566921,49.225349,35.658428,35.658428,0,0,0,0,0,0,1,0,0,0,1,0,49.225349,0,0,0,49.225349,0,1,0,0,0,0,1,-0.3915,25.385227,0,0,0,0,35.383869,0,0,0,0,0.81427997,0,25.385227,0,0,0,0,0,35.383869,20.23,1,1,-0,1,49.225349,33.602375,0,0,0,0,35.658428,0,13.566921,32.042,1,0,2 OC(C)C,Isopropyl alcohol,DSSTox2DMolFile,0.778,67-63-0,11.416344,1,1,0,0,1,0,0,0,12,1,2,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,1,0,0,2.3237901,-2.4962974,-0.15415502,0.22570536,2.4599912,-2.4952579,-0.11985429,0.24396382,2.488915,-2.265475,-0.070924789,0.30224028,2.6853671,8.745656,0,0,0,11,0,3,2,0,0,11,0,3.5773504,3.0245638,2.5773504,2.5773504,1.7320508,1.4128994,1.1547005,1.1547005,0,0,0.73639923,2,0,-0.80525428,-0.20681129,-0.050055735,1.820971,-0.87444329,-0.15509033,-0.027411561,1.8611689,-0.52670074,-0.11120109,0.020484956,2.0173624,1.3467021,2.0882425,1.0325916,0.4135271,0.4135271,-0.14900188,0,0,1.7130842,0,14,14,1,0,4,1.3333334,0,4,1.3333334,0,1.3333334,1,1,1,0,0.39899999,-0.04242,1.7529213,0,1,0,1,0,0,0,0,0,0.22314805,-0.22314805,0.68196791,1,58.816898,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.8321805,0.1678195,0.1678195,0.1678195,0.8321805,0,67.275421,13.566921,13.566921,13.566921,67.275421,0,0.5,1,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,1,0,0,0,0,1,0.38710001,25.385227,0,6.4686494,0,0,0,0,0,0,66.652031,1.73548,0,25.385227,0,6.4686494,0,0,0,66.652031,20.23,0.95443398,2.5849626,1,3.5032582,80.842339,70.657326,0,0,0,0,67.275421,0,13.566921,60.095997,9,0,12 O=C(C)C,2-Propanone,DSSTox2DMolFile,0.85399997,67-64-1,10.082758,1,1,0,0,1,0,0,0,10,0,1,4,2,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.5914834,-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,3.0940001,67-66-3,8.9667931,1,1,0,0,0,0,0,0,5,0,0,4,3,6.854753,1.3709506,0,0,1,3,0,1,0,0,0,0,0,2.3237901,-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,5.2420001,67-72-1,16.6,0,0,1,1,0,0,0,0,8,0,0,8,6,6.4902248,0.8112781,0,0,2,6,0,0,0,0,0,0,0,4.0203915,-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 SCC(=O)O,Acetic acid mercapto-,DSSTox2DMolFile,3.487,68-11-1,10.691172,1,1,0,0,2,0,0,0,9,2,4,5,1,16.529325,1.8365917,0,0,2,0,0,4,0,0,2,0,1,2.6693285,-2.1606767,-0.60205537,0.57140952,2.2555256,-2.2955213,-0.58676839,0.56455618,2.2003264,-1.8853397,-0.36713412,0.7470054,2.5512094,7.6108279,1,0.25,0,8,1,4,2,1,0.25,7,0,4.2844572,3.4042094,1.2071068,1.2844571,2.2700555,1.7299676,0.35355338,0.40824831,0,0,1.1056974,3,0,-0.70426989,-0.45061979,0.13649088,1.5650291,-0.91341048,-0.45645615,0.13379985,1.5525117,-0.42855144,-0.14163841,0.27785999,1.8578262,3.4535561,4.9246154,1.1921238,-0.35274118,-0.24419603,-0.25306377,0,0.95453948,2.0483556,-0.98360306,5.2415147,14,1.1062685,2.4246507,5,2.25,4,5.7329998,2.688,5.0819998,3.0820606,2,1,1,0,0.24600001,-0.57484001,2.1169131,0,1,0,1,0,1,0,0,0,0.47976881,-0.47976881,0.65268672,0.54318261,0,0,0,17.784555,0,0,14.708499,0,31.384512,13.566921,0,0,13.566921,0,0.68932003,0.64297819,0.14906836,0.31067994,0.35702178,0.1616116,62.735989,58.518353,13.566921,28.275419,32.493057,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,91.011406,0,0,0,91.011406,0,2,1,0,0,0,0.2,0.00079999998,0,7.7454643,23.862217,42.61879,0,0,0,0,46.107109,0,2.1489799,23.862217,0,25.385227,0,0,0,24.979029,46.107109,76.099998,0.90438145,3,1.5219281,4.1971598,91.011406,79.665558,0,0,0,0,17.784555,46.09301,27.133842,92.118004,18,2,16 Clc1c(Cc2c(Cl)c(Cl)cc(Cl)c2O)c(O)c(Cl)cc1Cl,Phenol 2 2'-methylenebis(3 4 6-trichloro-,DSSTox2DMolFile,7.2870002,70-30-4,41.564758,0,0,2,2,2,0,12,0,27,2,4,21,19,47.256695,1.750248,0,0,13,6,0,6,0,0,2,0,0,2.1456845,-2.3311744,-0.67399657,0.65938181,2.3642409,-2.2158382,-0.35246333,1.0329869,2.5400951,-2.0479352,-0.31480882,1.0419735,2.6608613,9.0792418,2,0.090909094,12,28,0,22,2,2,0.090909094,16,0,15.894823,14.559595,6.8618073,7.8948231,9.7349586,7.710701,3.8618073,5.1161566,0,0,1.1120622,8,0,-0.75563508,-0.41258642,0.067615345,2.3431413,-0.76235801,-0.16358249,0.4658438,2.5782816,-0.4655661,-0.11230856,0.47089082,2.6643131,3.395081,4.9654622,1.4384246,6.7450218,6.7666826,-6.8842306,0,7.7053804,8.5407534,-0.10348372,7.9584308,14,1.4030293,0.063605092,17.355371,6.6299357,3.3471074,20.543901,7.914825,4.0216861,7.7429233,2,2,1,1,6.948,-6.8696499,8.6922979,0,1,12,1,2,2,1,0,0,0.86479068,-0.86479068,0.16018543,0.21896513,36.034069,42.926975,16.917038,0,0,0,0,0,177.49168,0,27.133842,0,0,0,1,0.680942,0,0,0.319058,0,300.5036,204.62552,0,0,95.878082,0,0.5,1,0,0,0,0,1,0,0,0,1,0,300.5036,0,0,0,300.5036,0,4,0,2,0,0,0,6.6089702,50.770454,0,0,0,6.37115,18.868406,21.003639,35.286369,0,245.37872,8.9079599,0,50.770454,0,37.861645,0,54.154774,0,234.89186,40.459999,0.46827638,5.4594316,2.9209776,8.5267439,300.5036,360.46454,0,0,0,0,273.36975,0,27.133842,406.90698,860,38,110 O=C(OCc1c(C)cc(C)cc1)C1C(C)(C)C1/C=C(\C)/C,Cyclopropanecarboxylic acid 2 2-dimethyl-3-(2-methyl-1-propenyl)- (2 4-dimethylphenyl)methyl ester (VAN) (9CI),DougDB3DMolFile,6.665,70-38-2,52.380619,0,0,1,2,1,0,6,0,47,0,1,21,18,56.14362,1.1945451,0,0,19,0,0,26,0,0,2,0,0,1.790204,-2.4786217,-0.15291432,0.05032786,2.8981404,-2.3893297,-0.027110759,0.13450226,2.9254541,-2.2339549,0.066936709,0.21233721,3.1353199,31.297382,4,0.18181819,6,48,2,22,2,5,0.22727273,40,0,15.784093,13.987705,13.171208,14.076985,9.7300882,7.6098781,6.9129543,8.2444897,2,2,0.71926177,12,0,-0.78220838,-0.29640508,-0.10967214,2.6602662,-0.84552705,-0.18516368,-0.037,2.7459667,-0.51028425,-0.10566909,-0.010523724,2.9038882,2.3728151,5.1362095,5.1362095,5.4883204,5.4883204,-4.8918028,0,4.7129798,8.6073532,0,14,14,1,0,17.355371,6.6299357,3.6734693,14.143648,5.3439841,2.9360473,3.599211,2,0,1,0,4.0289998,-5.3923898,8.6696482,0,1,10,1,2,4,1,0,0,0.70460057,-0.70460057,0.38602623,0.42074421,180.86778,2.2085397,0,22.058474,0,14.708499,0,69.859596,0,0,0,0,16.070677,0,0.89933997,0.28102586,0.052557442,0.10066003,0.71897417,0.048102587,274.99438,85.930275,16.070677,30.779177,219.84329,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,305.77356,0,0,0,305.77356,0,6,0,2,0,0,0,4.85144,0,7.7454643,34.862103,0,18.378317,3.185575,0,70.572739,0,220.88235,8.6108999,34.862103,0,8.8215923,12.7423,0,91.498993,7.7454643,199.95609,26.299999,0.46827638,5.4594316,3.3608317,8.4694433,305.77356,361.76953,13.566921,0,0,0,274.99438,17.212255,13.566921,286.41498,1027,28,110 O=C(CC)c1ccc(N)cc1,1-Propanone 1-(4-aminophenyl)-,DSSTox2DMolFile,3.0090001,70-69-9,25.076723,1,1,0,0,1,0,6,0,22,1,2,11,8,31.524424,1.4329283,0,0,9,0,0,11,0,1,1,0,0,2.3070953,-2.3813665,-0.6442405,0.6545828,2.4034972,-2.347234,-0.53807992,0.70424533,2.4842174,-2.1420395,-0.46667224,0.85431087,2.6628854,12.323277,2,0.18181819,6,22,1,11,2,2,0.18181819,15,0,8.2675848,6.5021062,5.5165076,6.2675848,5.236382,3.6248267,3.1320274,4.0816817,0,0,0.75187308,7,0,-0.8129496,-0.38343146,0.08188425,2.1640084,-1.3342739,-0.26386139,0.16445385,2.2759829,-0.50913018,-0.21605732,0.19305076,2.4532394,2.6082354,5.5436301,2.4510481,1.4978926,1.4978926,-1.8476764,0,4.235323,4.4908557,0,14,14,1,0,9.090909,4.1326532,2.5,6.1692924,2.6813617,1.557312,1.5038276,2,2,1,0,1.562,-1.6198,4.5329413,1,1,6,1,1,2,0,0,0,0.39173692,-0.39173692,0.44171914,0.74371052,94.850967,22.508045,0,8.458519,0,0,0,0,0,17.742489,0,0,13.566921,0,0.91365629,0.19926189,0.086343698,0.086343698,0.8007381,0,143.56003,31.30941,13.566921,13.566921,125.81754,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,157.12694,0,0,0,157.12694,0,4,1,1,0,0,0.63636363,1.8615,32.897186,5.6876111,0,0,27.047791,0,0,70.572739,18.868406,36.082764,4.5475898,23.862217,0,0,3.185575,2.7567475,122.33833,5.6876111,33.326015,43.09,0.68403846,4.4594316,2.5117786,6.5841622,157.12694,183.68126,13.566921,0,0,17.742489,117.35902,8.458519,31.30941,149.19299,160,13,50 OCCC,Propyl alcohol,DSSTox2DMolFile,1.12,71-23-8,11.416344,1,1,0,0,1,0,0,0,12,1,2,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,1,0,0,1.9747449,-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 OCCCC,Butyl alcohol,DSSTox2DMolFile,1.589,71-36-3,14.50993,1,1,0,0,1,0,0,0,15,1,2,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.1906097,-2.568614,-0.2176601,0.2878142,2.5197105,-2.4945297,-0.15340202,0.2762312,2.6333053,-2.3302331,-0.12368833,0.35138175,2.7564154,10.93207,2,0.5,0,14,0,4,4,2,0.5,14,0,4.1213202,3.5685339,3.1213202,3.1213202,2.4142137,2.0233345,1.7071068,1.7071068,0,0,0.71809322,4,0,-0.80275744,-0.22879887,-0.013054555,1.9731842,-0.87367135,-0.13612308,-0.024760576,2.0654869,-0.52934867,-0.12459568,0.044602502,2.1765308,1.3332843,2.2012794,1.1055646,0.91561937,0.91561937,-0.46826181,0,0,2.16747,0,14,14,1,0,5,4,4,5,4,4,4,1,1,1,0,0.99299997,-0.43220001,2.2628465,0,1,0,1,0,2,0,0,0,0.22042599,-0.22042599,0.82614315,1,61.02544,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.85962957,0.14037044,0.14037044,0.14037044,0.85962957,0,83.083916,13.566921,13.566921,13.566921,83.083916,0,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.77880001,25.385227,0,0,20.926258,0,0,0,0,37.736813,33.326015,2.1993799,0,25.385227,0,0,0,37.736813,20.926258,33.326015,20.23,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,74.123001,20,2,14 OCCCCC,Pentyl alcohol,DSSTox2DMolFile,2.217,71-41-0,17.603516,1,1,0,0,1,0,0,0,18,1,2,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,2.3390923,-2.6183162,-0.21643239,0.28645083,2.563967,-2.5187557,-0.14262672,0.27622613,2.6976855,-2.3755929,-0.12262645,0.35052034,2.8059387,13.118484,3,0.60000002,0,17,0,5,5,3,0.60000002,17,0,4.8284273,4.2756405,3.8284271,3.8284271,2.9142137,2.5233345,2.2071068,2.2071068,0,0,0.70608479,5,0,-0.80258715,-0.22771914,-0.017662955,2.1000438,-0.87369984,-0.12956975,-0.024760753,2.2090032,-0.53068727,-0.1231001,0.0437355,2.306824,1.3328846,2.2642844,1.1676373,1.4265283,1.4265283,-0.79976505,0,0,2.6218555,0,14,14,1,0,6,5,5.3333335,6,5,5.3333335,5,1,1,1,0,1.4349999,-0.94742,2.7265885,0,1,0,1,0,3,0,0,0,0.22042599,-0.22042599,0.82614315,1,76.833931,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,0,0,0,0,1,1.1689,25.385227,0,0,20.926258,0,0,0,0,56.605217,33.326015,2.6610799,0,25.385227,0,0,0,56.605217,20.926258,33.326015,20.23,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,88.150002,35,3,18 c1ccccc1,Benzene pure,DSSTox2DMolFile,3.4449999,71-43-2,14.560758,1,1,0,0,0,0,6,0,12,0,0,6,6,12,1,0,0,6,0,0,6,0,0,0,0,0,2.1176472,-2.1474104,-0.65007842,0.69669789,2.0693455,-1.9559137,-0.53807992,0.80591482,2.2592115,-1.817862,-0.49986199,0.85431087,2.4032412,6.5592418,0,0,6,12,0,6,0,0,0,6,0,4.2426405,3.4641016,3.4641016,4.2426405,3,2,2,3,0,0,0.6482805,3,0,-0.75899506,-0.39088586,0.078933202,1.7970871,-0.55409592,-0.26386139,0.16445385,1.9748272,-0.40650788,-0.21605732,0.19305076,2.1060863,0,1.2614005,1.2614005,1.8593565,1.8593565,-2.1115119,0,3.0649538,2.6283553,0,14,14,1,0,4.1666665,2.2222223,1.3333334,2.5822179,1.2154069,0.63938469,0.52307427,0,0,1,0,1.906,-1.3848799,2.7499685,0,1,6,1,1,0,0,0,0,0,0,0,0,94.850967,0,0,0,0,0,0,94.850967,0,0,0,0,0,0,1,0,0,0,1,0,94.850967,0,0,0,94.850967,0,0,0,0,0,0,0,1,0,0,0,1,0,94.850967,0,0,0,94.850967,0,3,0,1,0,0,1,1.6866,0,0,0,0,0,0,0,105.85911,0,0,2.6442001,0,0,0,0,0,105.85911,0,0,0,0.91829586,3.5849626,1.5219281,4.7821221,94.850967,111.16484,0,0,0,0,94.850967,0,0,78.113998,27,3,24 ClC(Cl)(Cl)C,Ethane 1 1 1-trichloro-,DSSTox2DMolFile,3.402,71-55-6,12.060379,1,1,0,0,0,0,0,0,8,0,0,5,4,12.490225,1.5612781,0,0,2,3,0,3,0,0,0,0,0,3.0237157,-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 ClC(Cl)(Cl)C(c1ccc(OC)cc1)c1ccc(OC)cc1,Benzene 1 1'-(2 2 2-trichloroethylidene)bis(4-methoxy- (9CI),DSSTox2DMolFile,7.6069999,72-43-5,46.305897,0,0,2,3,2,0,12,0,36,0,2,21,18,56.759052,1.5766404,0,0,16,3,0,15,0,0,2,0,0,1.9998186,-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 ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,Benzene 1 1'-(2 2-dichloroethylidene)bis(4-chloro- (9CI),DSSTox2DMolFile,4.862,72-54-8,40.027931,0,0,2,2,0,0,12,0,28,0,0,18,17,40.083687,1.4315603,0,0,14,4,0,10,0,0,0,0,0,1.9604952,-2.4446211,-0.64547038,0.70076573,2.4760842,-2.3630183,-0.53807992,0.8197273,2.5783329,-2.1632447,-0.49986199,0.85431087,2.7605505,12.61207,3,0.15789473,12,29,0,19,3,3,0.15789473,17,0,13.120955,12.309076,7.7735028,9.1209555,8.575387,6.9966187,4.5534182,6.2659864,0,0,0.9478578,10,0,-0.74793547,-0.38495827,0.081238903,2.3990877,-0.73871529,-0.26386139,0.3608419,2.5758202,-0.46908489,-0.21605732,0.37480852,2.7106583,1.1633775,2.8767824,2.8767824,6.3338242,6.3338242,-6.0119557,0,6.5777483,7.6742864,0,14,14,1,0,14.409972,6.43787,3.75,15.077755,6.7547998,3.9426172,5.6581788,0,0,1,1,6.0973601,-5.9422402,7.9869142,1,1,12,1,2,3,1,0,0,0.40116966,-0.40116966,0.41527855,0.24025427,63.233978,11.248033,0,6.8309531,0,0,0,67.651054,118.32779,0,0,0,0,0,1,0.69578952,0,0,0.30421045,0,267.29181,185.97885,0,0,81.312965,0,0.5,1,0,0,0,0,1,0,0,0,1,0,267.29181,0,0,0,267.29181,0,5,1,2,0,0,1,5.9289999,0,0,5.0408592,0,6.37115,0,11.412009,141.14548,0,156.59457,8.0241003,0,0,0,22.824018,0,141.14548,0,156.59457,0,0.52150291,5.2479277,2.9834709,8.0514517,267.29181,327.0174,0,0,0,0,260.46085,6.8309531,0,320.04599,603,26,90 N#CC,Acetonitrile,DSSTox2DMolFile,1.613,75-05-8,6.620379,1,1,0,0,1,0,0,0,6,0,1,3,1,8.7548876,1.4591479,0,0,2,0,0,3,0,1,0,0,0,2.1338935,-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 O=CC,Acetaldehyde,DSSTox2DMolFile,3.076,75-07-0,6.989172,1,1,0,0,1,0,0,0,7,0,1,3,1,9.6514845,1.3787835,0,0,2,0,0,4,0,0,1,0,0,1.9756047,-2.0959198,-0.15835577,0.030297253,2.1509159,-2.1008229,-0.06244142,0.123,2.1759973,-1.8805135,0.036050178,0.1057,2.3811178,5.3308282,0,0,0,6,1,2,1,0,0,5,0,2.7071068,1.9855986,1.5773503,1.7071068,1.4142135,0.81305254,0.57735026,0.70710677,0,0,0.76771754,2,0,-0.69457698,-0.22484483,-0.12970275,1.4113178,-0.80791032,-0.18485884,-0.037,1.425185,-0.46866143,-0.09985701,-0.054299999,1.6303455,1.6147227,2.196573,2.196573,0.21073258,0.21073258,-0.11740301,0,0.6898247,1.1814913,0,14,14,1,0,3,2,0,1.95075,0.833,0,0.54165822,1,0,1,0,0.171,0.36954999,1.2966858,0,1,0,1,0,0,0,0,0,0.28828424,-0.28828424,0.72098702,1,0,29.408449,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.45220223,0.20861323,0.20861323,0.5477978,0.79138678,0.33918452,29.408449,13.566921,13.566921,35.625397,51.466923,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,65.033844,0,0,0,65.033844,0,1,1,0,0,0,1,0.2052,0,0,44.007435,0,0,0,0,0,0,33.326015,1.1738,23.862217,0,0,0,0,0,0,53.471233,17.07,0.99107605,2,0.91829586,2.5,65.033844,52.129848,13.566921,0,0,0,29.408449,22.058474,13.566921,44.052998,4,0,6 ClCCl,Methane dichloro-,DSSTox2DMolFile,2.424,75-09-2,7.4535861,1,1,0,0,0,0,0,0,5,0,0,3,2,7.6096406,1.5219281,0,0,1,2,0,2,0,0,0,0,0,1.6329932,-1.9664046,-0.080189936,0.031815909,2.0389657,-1.9363434,0.21342711,0.59109378,2.151062,-1.7037416,0.18530171,0.50503504,2.3255365,3.0264139,0,0,0,4,0,2,2,0,0,4,0,2.7071068,2.9748936,0.70710677,0.70710677,1.4142135,1.6035675,0,0,0,0,1.2888234,2,0,-0.63670385,-0.2391941,-0.12718825,1.1862774,-0.72162139,0.046968967,0.42463565,1.4357145,-0.41495353,0.027798871,0.34753221,1.509257,0.65022331,0.98029315,0.98029315,1.5036911,1.5036911,-1.0797349,0,0,1.4334673,0,14,14,1,0,3,2,0,8.2913504,10.642047,0,29.412313,0,0,1,0,1.30436,-0.82660002,1.6295868,1,1,0,1,0,0,0,0,0,0.1887618,-0.1887618,1,0.5,0,0,0,20.430908,0,0,0,0,59.163895,0,0,0,0,0,1,0.74331355,0,0,0.25668645,0,79.594803,59.163895,0,0,20.430908,0,0.5,1,0,0,0,0,1,0,0,0,1,0,79.594803,0,0,0,79.594803,0,1,1,0,0,0,1,1.4215,0,0,0,19.498468,0,0,0,0,0,78.297287,1.6573,0,0,0,0,0,0,19.498468,78.297287,0,0.99107605,2,0.91829586,2.5,79.594803,64.335419,0,0,0,0,59.163895,20.430908,0,84.932999,4,0,6 O1CC1,Ethylene oxide,DSSTox2DMolFile,2.72,75-21-8,6.989172,1,1,0,0,1,0,0,0,7,0,1,3,2,9.6514845,1.3787835,0,0,2,0,0,4,0,0,1,0,0,2.25,-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 ClC(Cl)=C,1 1-Dichloroethene (9CI),DSSTox2DMolFile,2.8559999,75-35-4,9.2135859,1,1,0,0,0,0,0,0,6,0,0,4,3,9.5097752,1.5849625,0,0,2,2,0,2,0,0,0,0,0,2.5914834,-1.8064563,-0.4158493,0.40632555,1.819714,-1.5894884,-0.18191506,0.92662227,2.1030667,-1.4833896,-0.17872958,0.87126642,2.1813791,3.0264139,0,0,0,5,1,3,2,0,0,4,0,3.5773504,3.4748936,1.2071068,1.5773503,1.7320508,1.4874468,0.35355338,0.57735026,0,0,1.1456032,2,0,-0.67148197,-0.31755534,0.018229781,1.234145,-0.4968746,-0.098098136,0.55723453,1.5471654,-0.36779246,-0.080618404,0.48896465,1.5983537,0.48293993,0,0,2.2394578,2.2394578,-1.7374204,0,1.1410878,1.8712367,0,14,14,1,0,4,1.3333334,0,6.8925638,2.8531871,0,4.9164433,0,0,1,0,2.1723599,-1.73884,2.0201313,0,1,0,1,0,0,0,0,0,0.13964579,-0.13964579,0.82316595,0.5,29.408449,0,6.8309531,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.6201452,0,0,0.37985483,0,95.403297,59.163895,0,0,36.239403,0,0.5,1,0,0,0,0,1,0,0,0,1,0,95.403297,0,0,0,95.403297,0,1,1,0,0,0,0.5,1.9352,0,0,0,0,0,3.8156381,0,0,0,110.39808,2.0846,0,0,0,3.8156381,0,0,0,110.39808,0,0.95443398,2.5849626,1,3.5032582,95.403297,82.862892,0,0,0,0,88.572342,6.8309531,0,96.944,9,0,12 ClC(=O)C,Acetyl chloride,DSSTox2DMolFile,3.2720001,75-36-5,8.5023794,1,1,0,0,1,0,0,0,7,0,1,4,2,12.896597,1.842371,0,0,2,1,0,3,0,0,1,0,0,2.5914834,-2.0733576,-0.19694099,0.03182482,2.1759284,-2.0737906,0.092846423,0.123,2.2052684,-1.8645054,0.1057,0.20860748,2.413429,4.6576209,0,0,0,6,1,3,2,0,0,5,0,3.5773504,3.0421417,1.5,1.5773503,1.7320508,1.2710708,0.5,0.57735026,0,0,1.0624658,2,0,-0.66558927,-0.29469776,-0.12817518,1.4311714,-0.78368449,-0.044685073,-0.037,1.498427,-0.46729538,-0.054299999,0.16968799,1.6824658,1.9360514,1.6645947,1.6645947,1.0116339,1.0116339,-0.89898819,0,0.98821646,1.6261821,0,14,14,1,0,4,1.3333334,0,4.5989885,1.6297778,0,1.8738325,1,0,1,0,0.82099998,-0.75049001,1.7448524,1,1,0,1,0,0,0,0,0,0.32159257,-0.32159257,0.71844119,0.86700743,0,29.408449,0,0,10.769726,0,0,29.581947,0,0,0,0,13.566921,0,0.70793819,0.51782548,0.16281533,0.29206181,0.48217452,0.12924647,58.990395,43.148869,13.566921,24.336647,40.178177,10.769726,0.5,1,0,0,0,0,1,0,0,0,1,0,83.327042,0,0,0,83.327042,0,1,1,0,0,0,0.25,0.77170002,0,6.0026426,23.862217,0,0,0,0,0,0,72.474655,1.6533999,23.862217,0,0,0,0,0,6.0026426,72.474655,17.07,0.95443398,2.5849626,1,3.5032582,83.327042,71.036636,13.566921,0,0,0,58.990395,10.769726,13.566921,78.498001,9,0,12 IC(I)I,Methane triiodo-,DSSTox2DMolFile,5.1300001,75-47-8,18.476793,0,0,1,1,0,0,0,0,5,0,0,4,4,6.854753,1.3709506,0,0,1,0,0,1,3,0,0,0,0,2.3237901,-1.9593228,-0.058883958,0.0020366814,2.0445936,-1.825103,0.4955948,0.88569999,2.3281608,-1.4341142,0.74638921,1.402,2.7963305,11.863207,0,0,0,4,0,3,2,0,0,4,0,3.5773504,8.1837387,0.57735026,0.57735026,1.7320508,4.3915505,0,0,0,0,2.9512296,2,0,-0.62440801,-0.21888396,-0.15731701,1.1887095,-0.66730291,0.32337552,0.72570002,1.6686896,-0.31723881,0.59448367,1.242,2.1473134,0.85159189,0.29039136,0.29039136,3.3766749,3.3766749,-3.646044,0,0,3.9736586,0,14,14,1,0,4,1.3333334,0,30.419292,18.389305,0,139.84743,0,0,1,0,3.5320799,-4.4518399,4.5142751,1,1,0,1,0,0,0,0,0,0.15625182,-0.15625182,1,0.33333334,0,0,0,4.7032027,0,0,0,0,140.97005,0,0,0,0,0,1,0.96771401,0,0,0.032285973,0,145.67325,140.97005,0,0,4.7032027,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.67325,0,0,0,145.67325,0,1,1,0,0,0,1,2.575,0,0,0,0,0,0,0,0,0,170.34602,4.5847998,0,0,0,0,0,0,0,170.34602,0,0.95443398,2.5849626,1,3.5032582,145.67325,133.07097,0,0,0,0,145.67325,0,0,393.73099,9,0,12 OC(C)(C)C,2-Propanol 2-methyl-,DSSTox2DMolFile,1.063,75-65-0,14.50993,1,1,0,0,1,0,0,0,15,1,2,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,3.0237157,-2.5979302,0.025702963,0.049062133,2.5651371,-2.5873539,0.043244351,0.123,2.5996594,-2.3625805,0.1057,0.1280573,2.7966135,10.93207,0,0,0,14,0,4,2,0,0,14,0,4.5,3.9472136,3.5,3.5,2,1.7236068,1.5,1.5,0,0,0.71809322,2,0,-0.8065837,-0.14578843,-0.13429704,2.0246122,-0.87461114,-0.12411241,-0.037,2.0762441,-0.5291757,-0.054299999,-0.052053757,2.2263296,1.3602756,2.1047599,1.0790228,0.67899287,0.67899287,-0.3960638,0,0,2.16747,0,14,14,1,0,5,1,0,5,1,0,1,1,1,1,0,0.80599999,-0.36963001,2.1630092,0,1,0,1,0,0,0,0,0,0.22567208,-0.22567208,0.56221604,1,88.225349,0,0,0,0,0,0,0,0,0,0,13.566921,0,0,0.86671954,0.13328046,0.13328046,0.13328046,0.86671954,0,88.225349,13.566921,13.566921,13.566921,88.225349,0,0.5,1,0,0,0,0,1,0,0,0,1,0,101.79227,0,0,0,101.79227,0,1,0,0,0,0,1,0.77719998,25.385227,0,0,0,0,0,0,0,0,99.978043,2.19718,0,25.385227,0,0,0,0,0,99.978043,20.23,0.90438145,3,0.9709506,4.25,101.79227,89.184799,0,0,0,0,88.225349,0,13.566921,74.123001,16,0,20 FC(F)(F)CO,Ethanol 2 2 2-trifluoro-,DSSTox2DMolFile,2.925,75-89-8,7.9933791,1,1,0,0,1,0,0,0,9,1,2,6,5,17.01955,1.8910611,0,0,2,0,3,3,0,0,1,0,0,3.1684899,-2.243427,-0.35625878,0.30492529,2.4704514,-2.4321063,-0.19952469,0.47629365,2.2922976,-2.1278973,-0.13411261,0.36395839,2.5452609,6.8886209,0,0,0,8,0,5,3,1,0.2,8,0,5.2071066,2.7882137,1.2071068,1.2071068,2.5606601,1.2367278,0.35355338,0.35355338,0,0,1.377875,3,0,-0.76230007,-0.35522845,0.012702581,1.6849974,-0.89903599,-0.19825254,0.26019999,1.625912,-0.51314986,-0.13033174,0.054626293,1.7801136,2.0056598,3.842181,1.9795798,0.42777634,0.42777759,-0.18591167,0,0,1.3791932,-8.6772043e-006,12.061616,14,1.0001098,5.1730658e-006,6,1.6326531,5.3333335,5.4197106,1.4391223,4.5864711,1.2999377,1,1,1,0,0.35876,-0.47099,1.3658373,0,1,0,1,0,0,0,0,0,0.71264303,-0.71264303,0.60068828,0.29589361,0,0,0,0,0,22.058474,9.0455017,0,0,0,35.725906,13.566921,0,0,0.44436973,0.61311924,0.16874951,0.55563027,0.38688076,0.38688076,35.725906,49.292828,13.566921,44.670898,31.103977,31.103977,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.396805,0,0,0,80.396805,0,2,0,0,0,0,1,0.54100001,25.385227,7.7595162,0,20.926258,0,0,0,0,0,44.880341,1.31408,0,70.265564,7.7595162,0,0,0,20.926258,0,20.23,0.85240519,3.321928,1.5058231,4.7979026,80.396805,70.409142,0,0,0,0,66.82988,0,13.566921,100.03899,28,3,24 O=C(C(C)(C)C)C,2-Butanone 3 3-dimethyl-,DSSTox2DMolFile,3.0610001,75-97-8,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,3.6027832,-2.6174078,0.023891391,0.030596517,2.6171432,-2.5670457,0.123,0.123,2.6826112,-2.3779454,0.1057,0.1057,2.8632171,14.076484,0,0,0,18,1,6,3,1,0.16666667,17,0,6.0773501,5.4082484,5,5.0773501,2.9433756,2.4541242,2.25,2.3660254,0,0,0.6976012,3,0,-0.77033156,-0.13610861,-0.12940349,2.2129169,-0.83024716,-0.037,-0.037,2.2787178,-0.52273691,-0.054299999,-0.054299999,2.43241,1.6688086,2.6213703,2.6213703,1.1753733,1.1753733,-1.0802426,0,0.68980318,2.9990311,0,14,14,1,0,7,1.8518518,2.6666667,6.0467501,1.5544815,2.1675832,1.3427944,1,0,1,0,1.298,-0.54192001,3.04356,0,1,0,1,0,1,0,0,0,0.29607168,-0.29607168,0.50758535,1,88.225349,29.408449,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90285695,0.097143024,0.097143024,0.097143024,0.90285695,0,126.09232,13.566921,13.566921,13.566921,126.09232,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,139.65924,0,0,0,139.65924,0,2,1,0,0,0,1,1.6215,0,5.6876111,23.862217,0,0,0,0,0,0,133.30406,3.0136001,23.862217,0,0,0,0,0,5.6876111,133.30406,17.07,0.80309099,3.5849626,1.5566567,5.2844763,139.65924,126.23975,13.566921,0,0,0,117.6338,8.458519,13.566921,100.161,42,6,30 ClC(Cl)(C(=O)O)C,Propanoic acid 2 2-dichloro-,DSSTox2DMolFile,2.6930001,75-99-0,13.911172,1,1,0,0,2,0,0,0,11,2,4,7,3,21.298861,1.93626,0,0,3,2,0,4,0,0,2,0,0,3.6027832,-2.3003557,-0.37626001,0.30334264,2.4483676,-2.3811359,-0.25189805,0.61290383,2.4332864,-2.0828102,-0.14140429,0.62127674,2.6762919,6.1708279,1,0.16666667,0,10,1,6,2,1,0.16666667,9,0,6.0773501,5.1232486,2,2.0773504,2.9433756,2.3116243,0.75,0.78867513,0,0,1.2023824,3,0,-0.69512218,-0.39419964,0.0072503928,1.7762107,-0.90934503,-0.27808174,0.38857529,1.8293868,-0.48643875,-0.14507966,0.37008792,2.0263038,2.7044683,4.3712807,1.3466916,0.96543485,1.2867298,-1.3357419,0,0.95470059,2.6607904,-0.99989492,3.0214572,14,1.001068,5.4614882,7,1.8518518,2.6666667,9.2430992,2.570581,3.9061522,3.394305,2,1,1,0,1.84136,-1.50011,2.7582462,1,1,0,1,0,1,0,0,0,0.5840174,-0.5840174,0.56241792,0.44343814,29.408449,0,0,0,0,0,14.708499,0,59.163895,13.566921,0,0,13.566921,0,0.78318834,0.66171795,0.10402909,0.21681163,0.33828208,0.11278254,102.13927,86.297737,13.566921,28.275419,44.116947,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,130.41469,0,0,0,130.41469,0,2,1,0,0,0,0.2857143,1.2648,0,7.7454643,23.862217,25.385227,0,0,0,0,0,111.62331,2.7746799,23.862217,0,25.385227,0,0,0,7.7454643,111.62331,37.299999,0.80309099,3.5849626,1.5566567,5.2844763,130.41469,115.55142,0,0,0,0,88.572342,14.708499,27.133842,142.96899,42,6,30 ClC(Cl)(Cl)C(Cl)Cl,Ethane pentachloro-,DSSTox2DMolFile,4.4289999,76-01-7,15.086793,0,0,1,1,0,0,0,0,8,0,0,7,5,10.39036,1.298795,0,0,2,5,0,1,0,0,0,0,0,3.5411971,-2.2106764,-0.093569331,-0.018843824,2.4042451,-2.2624214,0.43174163,0.68949997,2.4406769,-1.9548144,0.37341985,0.58530003,2.6689742,3.193207,0,0,0,7,0,6,3,1,0.16666667,7,0,6.0773501,6.7468176,1.0773503,1.0773503,2.9433756,3.2988226,0.28867513,0.28867513,0,0,1.4420569,3,0,-0.62029731,-0.25356933,-0.17774598,1.5949893,-0.81413227,0.25534692,0.52950001,1.8286365,-0.42289591,0.22015798,0.4253,1.9381797,1.4053369,0.74426168,0.74426168,3.7030652,3.7030652,-3.1531742,0,0,3.1017303,0,14,14,1,0,7,1.8518518,2.6666667,17.669201,5.4163537,9.0684881,13.671806,0,0,1,0,2.90044,-3.40959,3.2969563,1,1,0,1,0,0,0,0,0,0.42631382,-0.42631382,0.52940607,0.21837839,0,0,0,0,6.8309531,0,0,0,147.90973,0,0,0,0,0,0.95585549,0.95585549,0,0.044144519,0.044144519,0.044144519,147.90973,147.90973,0,6.8309531,6.8309531,6.8309531,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,154.74069,0,0,0,154.74069,0,2,1,0,0,0,1,3.1603,0,0,5.0408592,0,0,0,0,0,0,195.74323,3.5783999,0,0,0,5.0408592,0,0,0,195.74323,0,0.80309099,3.5849626,1.5566567,5.2844763,154.74069,139.58325,0,0,0,0,147.90973,6.8309531,0,202.295,42,6,30 ClC(Cl)(Cl)C(=O)O,Acetic acid trichloro-,DSSTox2DMolFile,1.9119999,76-03-9,12.330793,1,1,0,0,2,0,0,0,8,2,4,7,3,15.245112,1.9056391,0,0,2,3,0,1,0,0,2,0,0,3.6027832,-2.0363274,-0.37483409,0.29345325,2.2969475,-2.2096863,-0.16756091,0.68949997,2.2555807,-1.7832273,0.00077407807,0.62258035,2.5432384,3.3112071,0,0,0,7,1,6,2,1,0.16666667,6,0,6.0773501,5.2571421,1,1.0773503,2.9433756,2.378571,0.25,0.28867513,0,0,1.4006553,3,0,-0.69069391,-0.39445686,0.003992328,1.5519104,-0.90600729,-0.27172351,0.52950001,1.6417929,-0.40590388,-0.059905346,0.4253,1.8441495,2.7669609,3.1722496,0,1.6018699,2.0262988,-1.9426005,0,0.95483369,2.6110485,-0.99997962,2.3091319,14,1.0002404,6.439261,7,1.8518518,2.6666667,11.194226,3.2124062,5.0417938,5.1372004,2,1,1,0,1.30308,-1.99414,2.6863747,1,1,0,1,0,0,0,0,0,0.62124062,-0.62124062,0.55212176,0.41463241,0,0,0,0,0,0,14.708499,0,88.745842,13.566921,0,0,13.566921,0,0.78347641,0.88736731,0.10389088,0.21652357,0.1126327,0.1126327,102.31276,115.87968,13.566921,28.275419,14.708499,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,130.58818,0,0,0,130.58818,0,2,1,0,0,0,0,1.4412,0,7.7454643,23.862217,25.385227,0,0,0,0,0,117.44593,2.7925799,23.862217,0,25.385227,0,0,0,7.7454643,117.44593,37.299999,0.80309099,3.5849626,1.5566567,5.2844763,130.58818,115.93073,0,0,0,0,88.745842,14.708499,27.133842,163.38699,42,6,30 BrC1C(=O)C2(C)C(C)(C)C1CC2,Bicyclo(2.2.1)heptan-2-one 3-bromo-1 7 7-trimethyl-,DougDB3DMolFile,3.5280001,76-29-9,31.453896,1,1,0,0,1,0,0,0,27,0,1,12,10,36.559322,1.354049,0,1,10,0,0,15,0,0,1,0,0,2.4429059,-2.6755526,-0.13243638,0.091789126,2.944129,-2.6122208,-0.014015418,0.32043737,2.9856606,-2.4337308,0.014220558,0.41854891,3.1988652,18.646105,0,0,0,28,1,13,2,0,0,27,0,9.1462641,9.441123,7.0689139,7.1462646,5.4105191,5.5105028,4.1724854,4.2558188,3,3,0.99867642,4,0,-0.79611921,-0.24564676,-0.13059132,2.7877467,-0.89610434,-0.15687549,0.0033812702,2.8542817,-0.54199082,-0.10442713,0.082996391,3.0271754,1.9356937,2.7568889,2.7568889,2.7368808,2.7368808,-2.7806113,0,0.68983418,5.0769105,0,14,14,1,0,8.5917158,2.0793951,0.73469388,9.7307587,2.3830755,0.8498047,1.9324275,1,0,1,0,2.6930001,-2.9834299,5.2101831,1,1,8,1,2,2,0,0,0,0.3689338,-0.3689338,0.43364456,0.8001411,122.05088,0,2.2522078,8.458519,0,0,0,0,43.624847,0,0,0,13.566921,0,0.9285776,0.30108321,0.071422376,0.071422376,0.69891679,0,176.38646,57.191769,13.566921,13.566921,132.76161,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,189.95337,0,0,0,189.95337,0,3,1,2,0,0,0,2.7751,0,5.6876111,28.142542,0,4.4107962,0,0,0,37.736813,145.93214,5.2333999,23.862217,0,4.4107962,4.2803254,0,37.736813,5.6876111,145.93214,17.07,0.68129086,4.7004399,1.8649843,6.9305148,189.95337,216.29929,13.566921,0,0,0,167.92793,8.458519,13.566921,231.133,156,23,72 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,6.7519999,76-44-8,36.193966,0,0,2,2,0,0,0,0,22,0,0,17,16,33.62709,1.5285041,0,0,10,7,0,5,0,0,0,0,0,2.2225511,-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 ClC1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,1 3-Cyclopentadiene 1 2 3 4 5 5-hexachloro-,DSSTox2DMolFile,6.6040001,77-47-4,21.879999,0,0,1,1,0,0,0,0,11,0,0,11,10,10.934332,0.99403024,0,0,5,6,0,0,0,0,0,0,0,2.9088469,-2.1147814,-0.74315453,0.54649472,2.4155636,-2.0913765,-0.23601559,1.1613948,2.525018,-1.8238136,-0.20594896,1.1188126,2.7137399,2.52,0,0,0,11,2,11,2,0,0,9,0,8.8094015,9.3033609,2.5,2.809401,4.8867512,4.6516805,1.25,1.5773503,0,0,1.323639,4,0,-0.64763111,-0.42452338,-0.029337322,1.8935126,-0.7315619,0.0015894399,0.67056888,2.1350856,-0.38908795,0.072851956,0.58541608,2.2527809,1.6085969,0,0,5.1805825,5.1805825,-4.9439225,0,2.4380393,4.6873784,0,14,14,1,0,9.090909,2.5,1.1111112,16.296686,4.7422042,2.2130091,7.0256562,0,0,1,0,5.6153598,-5.6608601,4.7671089,1,1,5,1,1,0,1,0,0,0.50487125,-0.50487125,0.37875095,0.17533241,0,18.078985,0,0,0,0,0,0,177.49168,0,0,0,0,0,1,0.90755779,0,0,0.092442214,0,195.57066,177.49168,0,0,18.078985,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,195.57066,0,0,0,195.57066,0,3,1,1,0,0,1,4.5523,0,0,0,0,0,14.002426,0,0,0,234.89186,5.1901002,0,0,0,14.002426,0,0,0,234.89186,0,0.68403846,4.4594316,1.9000051,6.6630087,195.57066,206.07808,0,0,0,0,195.57066,0,0,272.77298,132,19,58 O=C1C(C)(C)NC(=O)N1,2 4-Imidazolidinedione 5 5-dimethyl-,DSSTox2DMolFile,0.88999999,77-71-4,17.938343,1,1,0,0,2,0,0,0,17,2,4,9,3,29.877228,1.757484,0,0,5,0,0,8,0,2,2,0,0,2.6186159,-2.518543,-0.33723259,0.27525395,2.6458833,-2.6725781,-0.21205564,0.39251831,2.5211902,-2.2864428,-0.1556669,0.35794798,2.8955176,11.981656,0,0,0,17,2,9,2,0,0,15,0,7.0689139,5.3164964,3.5,3.6547005,4.0216742,2.6582482,1.25,1.2886752,0,0,0.91233593,4,0,-0.80274087,-0.38342154,0.011293397,2.2081144,-1.1993517,-0.35776269,0.053443592,2.0992253,-0.51080328,-0.17256184,0.065668076,2.4377656,3.7297025,8.1459846,2.1847267,-0.61881334,-0.61523169,-0.44477743,0,2.2545314,3.2590404,-0.015458091,8.8040781,17.08396,1.0836308,0.0093010282,7.1111112,2,1.28,4.9597459,1.3227991,0.80338407,0.7289719,4,2,1,0,-0.44499999,-0.7949,3.1050708,0,1,5,1,1,0,0,0,0,0.87690586,-0.87690586,0.41873407,0.30566612,58.816898,0,0,0,0,12.949531,17.440542,0,0,0,5.6825762,19.249496,13.566921,0,0.50506234,0.3014659,0.25696856,0.49493766,0.69853413,0.2379691,64.499474,38.498993,32.816418,63.20649,89.20697,30.390074,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,127.70596,0,0,0,127.70596,0,3,0,1,0,0,0.11111111,-0.39559999,36.0215,10.088739,23.862217,0,0,0,0,0,0,90.514244,3.07534,47.724434,0,36.0215,0,0,0,10.088739,66.652031,58.200001,0.7642045,4.1699252,1.8419677,6.0436683,127.70596,131.60394,27.133842,0,0,11.365152,58.816898,30.390074,38.498993,128.131,79,10,46 C1=CC2C3C(C=CC3)C1C2,4 7-Methano-1H-indene 3a 4 7 7a-tetrahydro-,DSSTox2DMolFile,3.4070001,77-73-6,25.601517,1,1,0,0,0,0,0,0,22,0,0,10,10,21.868664,0.99403024,0,0,10,0,0,12,0,0,0,0,0,1.9311106,-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 OC(CC)(CC)C,3-Pentanol 3-methyl-,DSSTox2DMolFile,2.1819999,77-74-7,20.697102,1,1,0,0,1,0,0,0,21,1,2,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,3.3604352,-2.6849194,0.023065347,0.049717765,2.6517344,-2.6493092,0.051349986,0.123,2.7138312,-2.4458268,0.1057,0.12582915,2.888324,15.304898,2,0.33333334,0,20,0,6,4,2,0.33333334,20,0,5.9142137,5.3614273,4.9142137,4.9142137,3.1213202,2.8449271,2.6213202,2.6213202,0,0,0.6976012,4,0,-0.80484879,-0.14509323,-0.13099326,2.2778838,-0.87477034,-0.11198659,-0.037,2.3533998,-0.53152174,-0.054299999,-0.052232865,2.4843657,1.3640708,2.3608794,1.3244821,1.1579479,1.1579479,-0.85113245,0,0,3.0762413,0,14,14,1,0,7,2.34375,2.6666667,7,2.34375,2.6666667,2.34375,1,1,1,0,2.0339999,-0.77316999,3.1120067,0,1,0,1,0,2,0,0,0,0.22567427,-0.22567427,0.56149781,1,119.84234,0,0,0,0,0,0,0,0,0,0,13.566921,0,0,0.89830601,0.101694,0.101694,0.101694,0.89830601,0,119.84234,13.566921,13.566921,13.566921,119.84234,0,0.5,1,0,0,0,0,1,0,0,0,1,0,133.40926,0,0,0,133.40926,0,2,0,0,0,0,0,1.5574,25.385227,0,0,0,0,0,0,0,37.736813,99.978043,3.12058,0,25.385227,0,0,0,37.736813,0,99.978043,20.23,0.80309099,3.5849626,1.7723389,5.2655835,133.40926,126.23975,0,0,0,0,119.84234,0,13.566921,102.17699,44,6,28 OC(C#C)(CC)C,1-Pentyn-3-ol 3-methyl-,DSSTox2DMolFile,1.905,77-75-8,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,3.4051423,-2.5597196,-0.28487307,0.3566322,2.5586934,-2.5564308,-0.29572454,0.30290166,2.597106,-2.3317468,-0.12773092,0.49777585,2.7844152,10.93207,1,0.16666667,0,16,0,6,3,2,0.33333334,15,1,5.9142137,4.7316709,4.2844572,4.9142137,3.1213202,2.322942,2.0993352,2.6213202,1,1,0.6976012,4,0,-0.77818072,-0.25598162,-0.038995292,2.0684671,-0.87928259,-0.25369427,-0.037,2.1133382,-0.52459311,-0.11238351,0.087749377,2.2876992,1.2975215,3.6423507,2.3104825,0.86028159,0.86028159,-0.70818424,0,1.0986123,2.8840919,0,14,14,1,0,7,2.34375,2.6666667,5.6331449,1.806444,1.9573671,1.4537086,1,1,1,0,1.385,-1.16284,2.9844105,0,1,0,1,0,2,0,0,0,0.27324229,-0.27324229,0.65896159,0.77744377,74.625397,0,0,0,0,0,0,45.216946,0,0,0,13.566921,0,0,0.89830601,0.44062808,0.101694,0.101694,0.55937195,0,119.84234,58.783867,13.566921,13.566921,74.625397,0,0.5,1,0,0,0,0,1,0,0,0,1,0,133.40926,0,0,0,133.40926,0,2,0,0,0,0,0,0.780608,25.385227,0,0,17.030573,31.488184,0,0,0,18.868406,66.652031,2.9747801,0,25.385227,0,17.030573,0,18.868406,31.488184,66.652031,20.23,0.80309099,3.5849626,1.7723389,5.2655835,133.40926,126.23975,0,0,0,0,119.84234,0,13.566921,98.144997,44,6,28 OC1(C#C)CCCCC1,Cyclohexanol 1-ethynyl-,DSSTox2DMolFile,2.6860001,78-27-3,22.883516,1,1,0,0,1,0,0,0,21,1,2,9,8,25.219116,1.2009103,0,0,8,0,0,12,0,0,1,0,0,2.3783979,-2.754895,-0.55324805,0.60986996,2.7344313,-2.6851056,-0.55335659,0.55334657,2.831795,-2.5166097,-0.37976018,0.77020299,2.9713562,13.118484,0,0,0,21,0,9,2,1,0.11111111,20,1,6.7426405,5.5600977,5.112884,5.7426405,4.267767,3.4693887,3.2457819,3.767767,0,0,0.72174352,5,0,-0.78463364,-0.35725346,0.05526913,2.3901389,-0.87997609,-0.3153494,0.034635529,2.4744933,-0.52648032,-0.180315,0.19612861,2.6102531,1.2972339,3.7583294,2.4162519,1.095293,1.095293,-1.0963306,0,1.0986123,3.623033,0,14,14,1,0,7.1111112,2.7222223,1.704142,6.0399361,2.259264,1.3828806,1.5162011,1,1,1,0,1.947,-1.77779,3.7297881,0,1,6,1,1,3,0,0,0,0.27324548,-0.27324548,0.65853751,0.77744055,79.042473,0,0,0,0,0,0,45.216946,0,0,0,13.566921,0,0,0.90156513,0.42650676,0.098434895,0.098434895,0.57349324,0,124.25941,58.783867,13.566921,13.566921,79.042473,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.82634,0,0,0,137.82634,0,3,0,1,0,0,0,1.314808,25.385227,0,0,17.030573,31.488184,0,0,0,94.342026,0,3.68678,0,25.385227,0,17.030573,0,94.342026,31.488184,0,20.23,0.7642045,4.1699252,2.0374763,6.0213828,137.82634,155.30031,0,0,0,0,124.25941,0,13.566921,124.183,84,10,42 S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,A mixture consisting essentially of cis- and trans-S S'-5 5'-p-dioxane-2 3-diyl bis(O O-diethyl phosphorodithioate),DSSTox2DMolFile,4.6589999,78-34-2,62.128616,0,0,3,4,6,0,0,0,50,0,6,24,12,91.452049,1.829041,0,0,12,0,0,26,0,0,6,2,4,2.7897425,-2.601963,-0.14545467,0.061163526,2.6863256,-2.6809092,-0.0035217002,0.123,2.8295205,-2.3545222,0.1057,0.33976993,2.9933889,52.59938,12,0.5,0,50,0,24,6,12,0.5,50,0,18.054195,19.429092,9.3973408,9.3973408,11.416074,16.04299,3.6617606,3.6617606,2,2,1.014011,11,0,-0.77340531,-0.33935064,-0.098836474,2.608418,-0.88039809,-0.17756198,-0.037,2.7381868,-0.51723373,-0.093606144,0.18391836,2.9120286,11.77717,11.084554,11.084554,1.9222691,1.9222711,-4.3470783,2.5293531,0,10.938243,6.5458589e-006,14,12.184031,1.0000846,3.902423e-006,22.041666,10.871094,7.4243975,32.007195,16.035591,11.074949,21.385595,6,0,1,0,4.164,-5.8508,11.131546,0,1,6,0,1,14,3,0,0,2.5487506,-2.5487506,0.10249116,0.19111754,117.6338,42.769188,0,44.116947,88.233894,45.803856,0,0,0,0,0,18.663887,0,71.02449,0.47757575,0.20943187,0.20943187,0.52242422,0.79056811,0.31299236,204.51993,89.688377,89.688377,223.72614,338.55768,134.03775,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,428.24606,0,0,0,428.24606,0,6,0,1,0,0,0.91666669,4.7467999,0,0,144.74187,125.55755,0,0,0,0,0,208.21742,10.9738,49.686298,0,0,9.6676168,0,0,125.55755,293.60538,119.56,0.41381684,5.5849624,3.2843301,8.9071884,428.24606,424.39185,23.6714,0,0,0,270.85382,133.72086,23.6714,456.54599,1362,34,112 P(=O)(OCCOCCCC)(OCCOCCCC)OCCOCCCC,Ethanol 2-butoxy- phosphate (3:1),DSSTox2DMolFile,4.5510001,78-51-3,66.928925,0,0,3,4,7,0,0,0,65,0,7,26,18,90.613091,1.3940475,0,0,18,0,0,39,0,0,7,1,0,4.0210304,-2.6101801,-0.15534957,0.056827337,2.5904422,-2.6151912,0.0055377199,0.123,2.6607959,-2.3679292,0.1057,0.10710008,2.8317244,62.569073,21,0.83999997,0,64,0,25,16,21,0.83999997,64,0,19.349243,17.805981,13.606602,13.606602,12.68198,11.410287,6.6213202,6.6213202,0,0,0.82010067,16,0,-0.81367326,-0.32165143,-0.10317266,2.5864756,-1.2935914,-0.23001285,-0.037,2.63007,-0.52878916,-0.11455252,-0.054299999,2.798672,8.5057802,11.051676,11.051676,3.0721397,3.0721397,-3.3502791,1.3643159,0,10.50952,0,14,14,1,0,26,19.753086,18.17284,27.712141,21.108541,19.45583,22.498571,7,0,1,0,2.7952199,-3.42646,10.741212,0,1,0,1,0,21,1,0,0,1.9314212,-1.9314212,0.21680477,0.18239662,183.07631,0,66.175423,132.35085,0,0,18.713068,0,0,15.729136,0,13.997915,0,7.5112681,0.90807474,0.085105658,0.049157783,0.091925234,0.91489434,0.042767454,397.33173,37.238319,21.509184,40.222252,400.31564,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,437.55399,0,0,0,437.55399,0,8,0,0,0,0,0.80769229,3.5242,22.433765,0,53.764553,188.33633,0,0,0,0,113.21043,116.67288,10.1957,76.198318,0,0,0,0,113.21043,188.33633,116.67288,72.449997,0.38054717,5.643856,3.8493226,9.0967464,437.55399,437.95233,37.238319,0,0,0,381.6026,18.713068,37.238319,398.47699,2221,27,104 O=C1C=C(C)CC(C)(C)C1,2-Cyclohexen-1-one 3 5 5-trimethyl-,DSSTox2DMolFile,2.737,78-59-1,25.977102,1,1,0,0,1,0,0,0,24,0,1,10,8,28.206806,1.1752836,0,0,9,0,0,14,0,0,1,0,0,2.5379012,-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 C(C=C)(=C)C,1 3-Butadiene 2-methyl-,DSSTox2DMolFile,2.9519999,78-79-5,14.134344,1,1,0,0,0,0,0,0,13,0,0,5,5,12.496076,0.9612366,0,0,5,0,0,8,0,0,0,0,0,2.7442453,-2.2623405,0.0099976128,0.053739868,2.193254,-2.0830419,0.123,0.135427,2.3707736,-1.9734262,0.1057,0.20129743,2.4936578,8.745656,1,0.25,0,12,2,4,1,1,0.25,10,0,4.2844572,3.4915638,3.4915638,4.2844572,2.2700555,1.5504768,1.5504768,2.2700555,0,0,0.59677988,3,0,-0.77440488,-0.21297719,-0.10626014,1.7452787,-0.57566404,-0.08363951,-0.037,1.9156196,-0.47590637,-0.054299999,-0.010923568,2.0317326,0,0.98690164,0.98690164,1.9572673,1.9572673,-1.8676348,0,1.6026101,2.3172808,0,14,14,1,0,5,2.25,4,3.3909121,1.337712,1.905648,0.90721273,0,0,1,0,2.5125,-2.1672001,2.4208241,0,1,0,1,0,1,0,0,0,0.031026537,-0.031026537,1,0.70453942,29.408449,0,0,0,0,0,0,76.833931,0,0,0,0,0,0,1,0.72319472,0,0,0.27680525,0,106.24239,76.833931,0,0,29.408449,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,106.24239,0,0,0,106.24239,0,2,0,0,0,0,0,1.7485,0,0,0,0,0,3.185575,0,17.643185,0,97.527603,2.5011001,0,0,0,3.185575,0,17.643185,0,97.527603,0,0.90438145,3,1.5219281,4.1971598,106.24239,100.63174,0,0,0,0,106.24239,0,0,68.118996,18,2,16 OCC(C)C,1-Propanol 2-methyl-,DSSTox2DMolFile,1.7029999,78-83-1,14.50993,1,1,0,0,1,0,0,0,15,1,2,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.5395389,-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,2.928,78-87-5,13.640758,1,1,0,0,0,0,0,0,11,0,0,5,5,15.789085,1.4353714,0,0,3,2,0,6,0,0,0,0,0,2.5395389,-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 NC(CN)C,1 2-Propanediamine,DSSTox2DMolFile,1.817,78-90-0,14.14793,1,1,0,0,2,0,0,0,15,2,4,5,3,18.62919,1.241946,0,0,3,0,0,10,0,2,0,0,0,2.5395389,-2.5883901,-0.17401716,0.29487163,2.5069489,-2.8334861,-0.10867006,0.36469665,2.4131238,-2.3178856,-0.092375569,0.3200728,2.768599,9.6120701,1,0.25,0,14,0,4,3,1,0.25,14,0,4.2844572,3.4391575,2.284457,2.284457,2.2700555,1.7271802,0.98559856,0.98559856,1,1,0.76902163,3,0,-0.84112817,-0.21278784,0.0034698902,1.9675525,-1.3659849,-0.15467034,0.084193923,1.8966271,-0.51645559,-0.11854894,0.023205923,2.1929698,4.1198425,2.1486638,0.58502054,-3.7744792,-0.26908737,0.089719452,0,0,2.1968491,1.365694,14,3.6847711,2.9917514,4.8228464,5,2.25,4,5,2.25,4,2.25,2,4,1,0,-1.08,0.69953001,2.1472425,0,1,0,1,0,1,0,0,0,0.26113647,-0.26113647,0.49096403,0.50293899,29.408449,0,26.999058,0,0,0,0,0,0,35.484978,0,0,0,0,1,0.38615757,0,0,0.61384243,0,91.892487,35.484978,0,0,56.407505,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,91.892487,0,0,0,91.892487,0,2,0,0,0,0,0.40000001,-0.70770001,65.794373,0,3.9819686,18.439579,0,0,0,0,0,33.326015,2.27038,0,0,0,3.9819686,65.794373,0,18.439579,33.326015,52.040001,0.90438145,3,1.5219281,4.1971598,91.892487,83.283745,0,0,0,0,56.407505,0,35.484978,74.126999,18,2,16 O=C(CC)C,Methyl ethyl ketone,DSSTox2DMolFile,1.35,78-93-3,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,3,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.6693285,-2.406759,0.023374069,0.033873834,2.4294217,-2.3589697,0.123,0.123,2.4990072,-2.1749749,0.1057,0.1057,2.6717668,9.7036562,1,0.25,0,12,1,4,3,1,0.25,11,0,4.2844572,3.615355,3.2071068,3.284457,2.2700555,1.7647843,1.5606601,1.6927054,0,0,0.71809322,3,0,-0.74611062,-0.13662593,-0.12612617,1.855559,-0.81062156,-0.037,-0.037,1.9150635,-0.50905418,-0.054299999,-0.054299999,2.075614,1.6588298,2.4388468,2.4388468,0.6787163,0.6787163,-0.60373735,0,0.68980336,2.0902598,0,14,14,1,0,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,1,0,1,0,0.57200003,-0.13838001,2.1942098,0,1,0,1,0,1,0,0,0,0.2960476,-0.2960476,0.51034462,1,29.408449,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.85962957,0.14037044,0.14037044,0.14037044,0.85962957,0,83.083916,13.566921,13.566921,13.566921,83.083916,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,1,0,0,0,1,0.98540002,0,5.6876111,23.862217,0,0,0,0,0,18.868406,66.652031,2.0971999,23.862217,0,0,0,0,18.868406,5.6876111,66.652031,17.07,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,13.566921,0,0,0,74.625397,8.458519,13.566921,72.106995,18,2,16 OC(C#N)C,(1)-2-Hydroxypropiononitrile,DSSTox2DMolFile,4.8969998,78-97-7,10.515965,1,1,0,0,2,0,0,0,10,1,3,5,2,16.854753,1.6854753,0,0,3,0,0,5,0,1,1,0,0,2.6395078,-2.3299942,-0.39347911,0.36061493,2.3713088,-2.396307,-0.34631461,0.38621461,2.3383353,-2.1277938,-0.17865464,0.54489464,2.5656996,6.1260352,0,0,0,9,0,4,2,1,0.25,8,1,4.2844572,2.9717774,2.0773504,2.284457,2.2700555,1.3478311,0.86602539,0.98559856,1,1,0.82025021,3,0,-0.76506758,-0.33183116,0.064044461,1.6784068,-0.87897092,-0.36961138,-0.0085693756,1.6548489,-0.51285249,-0.16091259,0.15967838,1.8681219,2.9705756,3.8000097,2.0748839,-0.070633866,-0.070633553,-0.14859372,0,1.0983081,1.8528249,-2.0300893e-006,12.692484,14,1.0000286,1.2102688e-006,5,2.25,4,3.500288,1.3970881,2.0331521,0.97804207,2,1,1,0,-0.454,-0.092579998,1.9352101,0,1,0,1,0,1,0,0,0,0.399827,-0.399827,0.60429168,0.51661742,0,29.408449,20.299505,0,8.458519,0,0,0,0,0,17.742489,13.566921,0,0,0.75383937,0.34992009,0.15162656,0.24616063,0.65007991,0.094534069,67.450447,31.30941,13.566921,22.02544,58.166473,8.458519,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,89.475883,0,0,0,89.475883,0,2,0,0,0,0,1,-0.109216,25.385227,0,6.4686494,47.661102,0,0,0,0,0,33.326015,1.72938,0,56.444584,0,23.070396,0,0,0,33.326015,44.02,0.90438145,3,1.5219281,4.1971598,89.475883,80.510796,17.742489,0,0,0,37.86697,20.299505,31.30941,71.079002,18,2,16 ClC(Cl)CCl,Ethane 1 1 2-trichloro-,DSSTox2DMolFile,3.2130001,79-00-5,12.060379,1,1,0,0,0,0,0,0,8,0,0,5,4,12.490225,1.5612781,0,0,2,3,0,3,0,0,0,0,0,2.5395389,-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,3.47,79-01-6,10.726793,1,1,0,0,0,0,0,0,6,0,0,5,4,8.7548876,1.4591479,0,0,2,3,0,1,0,0,0,0,0,2.7058988,-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,2.793,79-06-1,10.515965,1,1,0,0,1,0,0,0,10,1,2,5,2,16.854753,1.6854753,0,0,3,0,0,5,0,1,1,0,0,2.7442453,-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 S=C(NN)N,Hydrazinecarbothioamide,DSSTox2DMolFile,3.642,79-19-6,11.293965,1,0,0,1,2,0,0,0,10,3,5,5,0,16.854753,1.6854753,0,0,1,0,0,5,0,3,0,0,1,2.6693285,-2.2892308,-0.32585636,0.50942582,2.0529299,-2.7409573,-0.24156532,0.71137911,1.7487339,-1.9077958,-0.0030233194,0.84806234,2.4500079,4.6260352,0,0,0,9,1,4,1,1,0.25,8,0,4.2844572,3.3794453,0.5,0.57735026,2.2700555,1.4397227,0,0,0,0,1.099947,3,0,-0.8624776,-0.319141,0.13786662,1.4946373,-1.4448738,-0.38112789,0.24624299,1.367027,-0.47186023,-0.063730001,0.30840102,1.8618809,5.2216425,6.8554196,0,-1.5860336,-1.5860336,0.4450455,0,1.2794615,2.273196,0,14,14,1,0,5,2.25,4,4.5915918,2.0113919,3.4283679,1.8470981,3,5,1,0,-1.49,-0.64973998,2.1505322,1,1,0,1,0,0,0,0,0,0.19988567,-0.19988567,0.62618148,0.49686825,0,13.166624,31.384512,0,0,0,0,21.480953,27.163528,0,0,0,0,0,1,0.52196103,0,0,0.47803897,0,93.195618,48.644482,0,0,44.551136,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,93.195618,0,0,0,93.195618,0,2,1,0,0,0,0.80000001,-1.3067,83.560081,0.28452146,0,0,0,0,0,0,0,45.192028,2.4109499,0,0,17.888229,0,65.671852,0,0.28452146,45.192028,96.160004,0.90438145,3,1.5219281,4.1971598,93.195618,78.274689,31.384512,0,0,27.163528,0,13.166624,80.028992,91.138,18,2,16 O=C(OC)C,Acetic acid methyl ester,DSSTox2DMolFile,2.2690001,79-20-9,10.884758,1,1,0,0,1,0,0,0,11,0,1,5,2,15.789085,1.4353714,0,0,3,0,0,6,0,0,2,0,0,2.6693285,-2.2289793,-0.15457727,0.052961919,2.2660768,-2.2954807,-0.025859632,0.123,2.2263906,-2.004463,0.064715669,0.1057,2.4849746,9.4332418,0,0,0,10,1,4,1,1,0.25,9,0,4.2844572,3.3164966,2.5,2.5773504,2.2700555,1.3164966,0.5,0.57735026,0,0,0.83659708,3,0,-0.75050205,-0.32342637,-0.10703808,1.6529419,-0.84500861,-0.20107962,-0.037,1.6188709,-0.48215467,-0.10982916,-0.054299999,1.8580017,2.3768482,3.4947619,3.4947619,0.22013891,0.22013891,-0.25629926,0,0.95503217,1.8515835,0,14,14,1,0,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,2,0,1,0,0.185,-0.0060700001,1.9015331,0,1,0,1,0,0,0,0,0,0.56284106,-0.56284106,0.484092,0.5305481,0,0,29.408449,35.658428,0,14.708499,0,0,0,0,0,0,16.070677,0,0.67886859,0.16767175,0.16767175,0.32113138,0.83232826,0.15345962,65.066879,16.070677,16.070677,30.779177,79.775375,14.708499,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,95.846054,0,0,0,95.846054,0,2,0,0,0,0,0.40000001,0.1793,0,7.7454643,34.862103,0,0,35.383869,0,0,0,33.326015,1.7690001,34.862103,0,0,0,0,0,7.7454643,68.709885,26.299999,0.90438145,3,1.5219281,4.1971598,95.846054,81.31871,13.566921,0,0,0,65.066879,17.212255,13.566921,74.078995,18,2,16 ClC(Cl)C(Cl)Cl,Ethane 1 1 2 2-tetrachloro-,DSSTox2DMolFile,3.9159999,79-34-5,13.573586,1,1,0,0,0,0,0,0,8,0,0,6,4,12,1.5,0,0,2,4,0,2,0,0,0,0,0,2.9934971,-2.2348058,-0.10175978,0.01105273,2.3770125,-2.290555,0.29445869,0.68949997,2.4017718,-1.9839084,0.26097062,0.58530003,2.6406534,3.8664141,1,0.2,0,7,0,5,3,1,0.2,7,0,5.1547008,5.6902742,1.1547005,1.1547005,2.6427345,2.9519479,0.33333334,0.33333334,0,0,1.3742032,3,0,-0.64782149,-0.26175979,-0.1463688,1.5767562,-0.82589507,0.10021715,0.52950001,1.7753901,-0.44199145,0.097464822,0.4253,1.8989403,1.2132436,1.2819049,1.2819049,2.9153423,2.9153423,-2.4236944,0,0,2.6971045,0,14,14,1,0,6,2.2222223,3,14.570714,6.4280481,10.223921,15.610209,0,0,1,0,2.49472,-2.41312,2.9282894,1,1,0,1,0,1,0,0,0,0.3775236,-0.3775236,0.5,0.25,0,0,0,13.661906,0,0,0,0,118.32779,0,0,0,0,0,1,0.8964926,0,0,0.10350737,0,131.9897,118.32779,0,0,13.661906,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,131.9897,0,0,0,131.9897,0,2,1,0,0,0,1,2.5938001,0,0,10.081718,0,0,0,0,0,0,156.59457,3.0987999,0,0,0,10.081718,0,0,0,156.59457,0,0.85240519,3.321928,1.5655962,4.7883415,131.9897,120.67647,0,0,0,0,118.32779,13.661906,0,167.84999,29,4,22 O=C(/C=C/C=1C(C)(C)CCCC=1C)C,3-Buten-2-one 4-(2 6 6-trimethyl-1-cyclohexen-1-yl)- (3E)-,DSSTox2DMolFile,4.5770001,79-77-6,37.01786,0,0,1,1,1,0,0,0,34,0,1,14,12,38.429459,1.1302782,0,0,13,0,0,20,0,0,1,0,0,2.537034,-2.7531867,-0.011802396,0.031007713,2.6966488,-2.6121762,0.11301188,0.123,2.8405774,-2.4876151,0.1057,0.21362531,2.9671879,22.82214,2,0.14285715,0,34,3,14,2,2,0.14285715,31,0,10.767585,9.684269,9.276021,9.7675848,6.4323573,5.3219147,5.1177902,5.8550072,0,0,0.69429541,7,0,-0.79021603,-0.2826356,-0.12899229,2.6435995,-0.80833042,-0.16723886,-0.037,2.7784963,-0.52736968,-0.05993573,-0.054299999,2.8955405,1.70384,3.419466,3.419466,4.5284076,4.5284076,-3.7014775,0,2.5485957,5.9198208,0,14,14,1,0,12.071428,4.6799998,3.2727273,9.9759417,3.8060186,2.6289723,2.7120442,1,0,1,0,2.7850001,-3.88134,5.9906311,0,1,7,1,1,3,0,0,0,0.37173945,-0.37173945,0.46690607,0.78368074,151.45932,29.408449,0,8.458519,0,0,0,20.225574,0,0,0,0,13.566921,0,0.9391942,0.15145518,0.06080582,0.06080582,0.84854484,0,209.55186,33.792496,13.566921,13.566921,189.32629,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,4,1,1,0,0,0,3.6582,0,5.6876111,23.862217,0,0,6.37115,0,35.286369,56.605217,133.30406,6.0152998,23.862217,0,0,6.37115,0,91.891586,5.6876111,133.30406,17.07,0.59167278,4.8073549,2.6360524,7.3188362,223.11879,247.93768,13.566921,0,0,0,201.09335,8.458519,13.566921,192.302,301,19,68 Brc1c(O)c(Br)cc(C(C)(C)c2cc(Br)c(O)c(Br)c2)c1,Phenol 4 4'-isopropylidenebis(2 6-dibromo- (8CI),DSSTox2DMolFile,5.835,79-94-7,48.205517,0,0,2,2,2,0,12,0,33,2,4,21,19,54.842098,1.6618817,0,4,15,0,0,12,0,0,2,0,0,2.113955,-2.5746064,-0.66728407,0.68046087,2.5445743,-2.4871552,-0.35256907,1.0568618,2.6498733,-2.3050559,-0.284372,1.1251547,2.8257966,18.278484,2,0.090909094,12,34,0,22,2,2,0.090909094,22,0,15.947229,17.559671,8.8094015,9.9472294,9.6407719,9.1845369,4.809401,6.1766701,0,0,1.2912509,10,0,-0.77630872,-0.39973262,0.047768064,2.5487947,-0.76180243,-0.1692135,0.44931224,2.738106,-0.51159334,-0.10946541,0.52554768,2.8634398,2.8521781,6.0783978,2.1419463,7.3098884,7.3803439,-7.0524688,0,6.9388833,9.3188248,-0.72967058,6.9347215,14,2.6876159,0.54369622,17.355371,6.2456746,3.3471074,21.659636,7.8811636,4.2592115,8.1287212,2,2,0,2,8.0459995,-8.1693602,9.7345867,0,1,12,0,2,2,2,0,0,0.60105389,-0.60105389,0.23810449,0.31430686,122.05088,9.008831,16.917038,0,0,0,0,178.91647,0,0,27.133842,0,0,0,1,0.58201855,0,0,0.41798145,0,354.02707,206.05032,0,0,147.97675,0,0.5,1,0,0,0,0,1,0,0,0,1,0,354.02707,0,0,0,354.02707,0,5,0,2,0,0,0.14285715,6.4737,50.770454,0,0,0,6.37115,12.220418,0,70.572739,0,260.95526,9.9141598,0,50.770454,12.220418,16.858006,0,70.572739,0,250.4684,40.459999,0.46827638,5.4594316,3.0569212,8.5079041,354.02707,411.8324,0,0,0,0,326.89322,0,27.133842,543.875,876,38,112 Clc1c(O)c(Cl)cc(C(C)(C)c2cc(Cl)c(O)c(Cl)c2)c1,Phenol 4 4'-(1-methylethylidene)bis(2 6-dichloro-,DSSTox2DMolFile,5.4400001,79-95-8,44.725517,0,0,2,2,2,0,12,0,33,2,4,21,19,54.842098,1.6618817,0,0,15,4,0,12,0,0,2,0,0,2.113955,-2.5737216,-0.67555863,0.67477125,2.5455794,-2.4867597,-0.37158987,1.007872,2.6500282,-2.3049862,-0.33852869,1.0203836,2.8245909,14.798484,2,0.090909094,12,34,0,22,2,2,0.090909094,22,0,15.947229,14.239402,8.8094015,9.9472294,9.6407719,7.5244017,4.809401,6.1766701,0,0,0.98406774,10,0,-0.775805,-0.40845272,0.040268376,2.5519378,-0.76180321,-0.16115829,0.40403664,2.7324224,-0.51161748,-0.11803755,0.40666747,2.8478737,2.7747452,5.3963904,1.6721302,6.6911082,6.751863,-6.3679919,0,7.3278003,8.5895758,-0.34573457,7.3767052,14,2.0580859,0.22679821,17.355371,6.2456746,3.3471074,18.03932,6.5047255,3.4912355,5.5876584,2,2,1,1,7.2220001,-6.7449598,8.7356453,0,1,12,1,2,2,1,0,0,0.73107696,-0.73107696,0.20761339,0.25739044,122.05088,18.078985,0,16.917038,0,0,0,4.4170794,118.32779,0,27.133842,0,0,0,1,0.48832259,0,0,0.51167738,0,306.9256,149.87871,0,0,157.04691,0,0.5,1,0,0,0,0,1,0,0,0,1,0,306.9256,0,0,0,306.9256,0,5,0,2,0,0,0.14285715,6.0373001,50.770454,0,0,0,6.37115,0,14.002426,70.572739,0,233.73346,8.8381596,0,50.770454,0,30.860432,0,70.572739,0,223.24661,40.459999,0.46827638,5.4594316,3.0569212,8.5079041,306.9256,359.70593,0,0,0,0,279.79178,0,27.133842,366.07098,876,38,112 Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1,Phenol 4 4'-(1-methylethylidene)bis-,DSSTox2DMolFile,4.691,80-05-7,38.672688,0,0,1,1,2,0,12,0,33,2,4,17,15,41.861649,1.2685348,0,0,15,0,0,16,0,0,2,0,0,1.9409156,-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 Clc1ccc(C(O)(C)c2ccc(Cl)cc2)cc1,Benzenemethanol 4-chloro-alpha-(4-chlorophenyl)-alpha-methyl- (9CI),DougDB3DMolFile,5.2449999,80-06-8,37.803516,0,0,1,1,1,0,12,0,29,1,2,17,16,42.558929,1.4675493,0,0,14,2,0,12,0,0,1,0,0,1.9409156,-2.4857621,-0.6378696,0.68107986,2.4823501,-2.3599162,-0.51578534,0.84019941,2.6185999,-2.2237439,-0.44937098,0.88146323,2.7481093,13.958484,2,0.11111111,12,30,0,18,2,2,0.11111111,18,0,12.466255,10.833802,8.1188021,9.4662552,7.9980373,6.0002346,4.6427345,6.3433366,0,0,0.8608588,10,0,-0.77981573,-0.38440445,0.067532144,2.431788,-0.77996051,-0.26386139,0.21960472,2.5927882,-0.50948036,-0.20641436,0.31422257,2.7216609,1.846067,4.0169826,2.8283098,4.6902623,4.6902623,-4.6172528,0,6.5779676,7.0451612,0,14,14,1,0,13.432098,5.3254437,3.0625,11.894227,4.6775908,2.6726105,3.2727251,1,1,1,0,4.8839998,-4.7195902,7.2314491,0,1,12,1,2,2,1,0,0,0.38412666,-0.38412666,0.42717353,0.564053,97.059509,9.0394926,0,0,0,0,0,63.233978,59.163895,0,0,13.566921,0,0,0.9439531,0.56168991,0.056046881,0.056046881,0.43831009,0,228.49687,135.9648,13.566921,13.566921,106.099,0,0.5,1,0,0,0,0,1,0,0,0,1,0,242.0638,0,0,0,242.0638,0,5,0,2,0,0,0.05882353,4.5606999,25.385227,0,0,0,6.37115,0,7.0012131,141.14548,0,111.62331,7.1693802,0,25.385227,0,13.372363,0,141.14548,0,111.62331,20.23,0.54234898,5.1699252,2.9636931,7.8678007,242.0638,296.28436,0,0,0,0,228.49687,0,13.566921,267.155,516,26,88 Oc1ccc(C(CC)(C)C)cc1,Phenol 4-(1 1-dimethylpropyl)-,DSSTox2DMolFile,4.802,80-46-6,30.830688,0,0,1,1,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,2.4625676,-2.6757138,-0.38418534,0.41919592,2.6208396,-2.5729294,-0.31431845,0.48881316,2.7314909,-2.4146886,-0.21820334,0.5885126,2.8869531,17.491312,2,0.16666667,6,28,0,12,3,2,0.16666667,22,0,9.1902342,7.9637213,7.5165076,8.1902342,5.5596786,4.3556342,4.1320271,4.9823284,0,0,0.70238084,7,0,-0.79520822,-0.34516838,-0.074578971,2.4652324,-0.76183259,-0.25972265,-0.00074354262,2.6042459,-0.52605313,-0.16432278,0.090887412,2.7226589,0.86833245,3.5563121,1.7609738,3.8833318,3.8830984,-3.1012671,0,3.252002,5.1054955,-0.0027135315,9.5652847,14,1.0189223,0.0016199106,10.083333,3.8062284,2.4930749,8.1382713,3.0061793,1.9356483,2.0387585,1,1,1,0,3.539,-3.55773,5.142293,0,1,6,1,1,2,0,0,0,0.21696229,-0.21696229,0.60318661,0.87551916,135.65083,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.24747783,0,0,0.75252217,0,191.5018,47.392448,0,0,144.10934,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,4,0,1,0,0,1,3.0797999,25.385227,0,0,0,3.185575,0,0,70.572739,18.868406,105.22147,5.1423802,0,25.385227,0,8.4290028,0,89.441139,0,99.978043,20.23,0.65002245,4.5849624,2.5105233,6.8564243,191.5018,210.88274,0,0,0,0,177.93488,0,13.566921,164.248,195,16,58 c12c3cccc1CCc2ccc3,Acenaphthylene 1 2-dihydro-,DSSTox2DMolFile,4.9840002,83-32-9,27.78793,1,1,0,0,0,0,10,0,22,0,0,12,12,21.868664,0.99403024,0,0,12,0,0,10,0,0,0,0,0,1.8762696,-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 Cc1c2c([nH]c1)cccc2,1H-Indole 3-methyl-,DougDB3DMolFile,4.171,83-34-1,22.941137,1,1,0,0,0,0,9,0,19,1,1,10,9,23.651972,1.2448406,0,0,9,0,0,9,0,1,0,0,0,2.0612402,-2.2075961,-0.54113555,0.60278302,2.2513537,-2.0625942,-0.43623045,0.71077901,2.4179816,-1.9340509,-0.4070569,0.76347345,2.5830281,10.498863,0,0,10,20,0,11,1,0,0,10,0,6.9746914,5.8867512,5.3867512,6.2675848,4.8770099,3.4047005,2.8660254,3.9687619,0,0,0.71342081,5,0,-0.86283356,-0.34978089,0.062118724,2.1792593,-0.78435481,-0.22539987,0.14265302,2.3493516,-0.47845045,-0.18229404,0.17213976,2.504683,0,3.5299704,1.1348765,2.2084165,2.2084165,-2.25968,0,4.618113,4.1923256,0,14,14,1,0,6.6942148,2.5599999,1.12,4.4083738,1.5962265,0.66735685,0.70367628,1,1,1,0,2.405,-1.83525,4.2479448,0,1,10,1,2,0,0,0,0,0.24545759,-0.24545759,0.3853057,0.99478143,94.850967,26.999058,0,0,0,0,0,2.2085397,0,0,0,5.6825762,0,0,0.95620066,0.060821999,0.043799337,0.043799337,0.93917799,0,124.05856,7.8911157,5.6825762,5.6825762,121.85002,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.74113,0,0,0,129.74113,0,3,0,2,0,0,1,2.47632,0,0,16.78553,0,3.185575,0,0,92.504196,0,33.326015,4.3035698,0,0,16.78553,3.185575,4.7171016,87.787094,0,33.326015,15.79,0.76016748,4.4594316,2.0432658,6.3442574,129.74113,171.15564,0,0,0,5.6825762,124.05856,0,5.6825762,131.17799,106,12,52 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,7.8179998,83-79-4,59.961445,0,0,3,3,6,0,12,0,51,0,6,29,22,71.634499,1.404598,0,0,23,0,0,22,0,0,6,0,0,1.3500746,-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(Oc1ccccc1)c1c(C(=O)Oc2ccccc2)cccc1,1 2-Benzenedicarboxylic acid diphenyl ester,DSSTox2DMolFile,6.5999999,84-62-8,47.743103,0,0,2,3,2,0,18,0,38,0,2,24,18,51.679714,1.3599925,0,0,20,0,0,14,0,0,4,0,0,1.5318078,-2.2216694,-0.62579733,0.67527854,2.2694123,-2.2261379,-0.52249217,0.78215319,2.3494182,-1.913048,-0.47314554,0.8327052,2.5657301,21.052898,4,0.15384616,18,40,2,26,0,6,0.23076923,20,0,16.777811,12.715897,11.082904,13.363597,11.737184,7.3734622,6.1487174,8.9494896,0,0,0.77995193,13,0,-0.74498916,-0.44477168,0.075391933,2.3641381,-0.90307391,-0.32739511,0.16029167,2.4649131,-0.405274,-0.21390434,0.18461734,2.6543229,4.3236403,5.621141,5.621141,5.6246939,5.6246939,-6.0414901,0,11.836797,9.1896372,0,14,14,1,0,18.781065,9.6297579,5.4970255,12.53642,6.304039,3.5483515,3.2929199,4,0,1,0,5.0939999,-5.6129999,9.1856546,0,1,18,1,3,4,0,0,0,1.0628583,-1.0628583,0.28243941,0.25652322,221.31892,4.4170794,16.917038,0,0,0,29.416998,0,0,0,0,0,32.141354,0,0.79764611,0.10565466,0.10565466,0.20235386,0.89434534,0.096699201,242.65305,32.141354,32.141354,61.558353,272.07004,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,304.2114,0,0,0,304.2114,0,7,0,3,0,0,0.75,4.125,21.999775,15.490929,0,0,54.095581,0,0,247.00458,0,10.486856,8.9243002,47.724434,21.999775,0,16.858006,0,247.00458,15.490929,0,52.599998,0.43739632,5.7004399,3.4241881,8.8768501,304.2114,390.04456,27.133842,0,0,0,242.65305,34.424511,27.133842,318.328,1418,34,120 O=C(OCC)c1c(C(=O)OCC)cccc1,1 2-Benzenedicarboxylic acid diethyl ester,DSSTox2DMolFile,4.1160002,84-66-2,33.663101,1,0,0,1,2,0,6,0,30,0,2,16,10,42.884197,1.4294733,0,0,12,0,0,14,0,0,4,0,0,2.5721185,-2.3818462,-0.39726457,0.38543344,2.385963,-2.4040821,-0.28023714,0.48892224,2.384691,-2.1516976,-0.21267556,0.57178336,2.6301999,21.052898,4,0.25,6,30,2,16,2,6,0.375,22,0,11.966255,9.3566074,7.7236147,8.552042,7.7019072,5.1354108,3.7415638,4.73071,0,0,0.8072812,9,0,-0.76215219,-0.38032964,-0.038814873,2.2749031,-0.83540833,-0.22650598,0.062131111,2.3107564,-0.51441133,-0.15709364,0.10998449,2.5366907,4.7388344,6.0217028,6.0217028,2.4997606,2.4997606,-2.9250913,0,5.3683438,6.0446739,0,14,14,1,0,14.0625,7.3499999,4.0767999,10.59404,5.4229527,2.9610438,3.5906863,4,0,1,0,2.4679999,-2.8027599,6.072535,0,1,6,1,1,4,0,0,0,1.1144032,-1.1144032,0.26553053,0.26744553,122.05088,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.73482603,0.13845482,0.13845482,0.26517397,0.86154521,0.12671916,170.5849,32.141354,32.141354,61.558353,200.00191,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,232.14326,0,0,0,232.14326,0,5,0,1,0,0,0.75,2.04,0,15.490929,21.999775,41.852516,54.095581,0,0,70.572739,0,66.652031,5.8354998,69.724205,0,0,6.37115,0,70.572739,57.343445,66.652031,52.599998,0.54356444,5,2.8536971,7.7161732,232.14326,257.81351,27.133842,0,0,0,170.5849,34.424511,27.133842,222.23999,446,22,72 O=C(OCC(C)C)c1c(C(=O)OCC(C)C)cccc1,1 2-Benzenedicarboxylic acid bis(2-methylpropyl) ester,DSSTox2DMolFile,5.4899998,84-69-5,46.037445,0,0,1,2,2,0,6,0,42,0,2,20,14,56.369835,1.342139,0,0,16,0,0,22,0,0,4,0,0,2.5256591,-2.5938151,-0.39647999,0.38508704,2.5648563,-2.5656261,-0.27935451,0.48787525,2.6175861,-2.3592534,-0.21239772,0.57001626,2.8000255,29.798553,6,0.30000001,6,42,2,20,3,8,0.40000001,34,0,15.120955,12.511309,10.878315,11.706742,9.4135914,6.847095,5.453248,6.4423943,0,0,0.77178043,11,0,-0.78288132,-0.35050389,-0.038812738,2.4668126,-0.84270376,-0.22570227,0.062076308,2.5085363,-0.53034192,-0.15703425,0.10967246,2.7101274,4.7461524,6.1831412,6.1831412,3.552896,3.552896,-3.8857892,0,5.3683224,7.8622136,0,14,14,1,0,18.049999,9.1065092,6.549346,14.452118,7.1998134,5.1303511,5.2026277,4,0,1,0,4.4120002,-3.6098399,7.8802958,0,1,6,1,1,6,0,0,0,1.1144077,-1.1144077,0.26552945,0.26744649,185.28485,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.79159415,0.1088146,0.1088146,0.20840588,0.8911854,0.099591285,233.81888,32.141354,32.141354,61.558353,263.23587,29.416998,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,295.37723,0,0,0,295.37723,0,6,0,1,0,0,0.80000001,3.3122001,0,15.490929,21.999775,41.852516,62.917175,0,0,70.572739,0,133.30406,7.6683002,69.724205,0,8.8215923,6.37115,0,70.572739,57.343445,133.30406,52.599998,0.4689956,5.321928,3.2364552,8.3489313,295.37723,331.9234,27.133842,0,0,0,233.81888,34.424511,27.133842,278.34799,878,26,92 O=C(OCCCC)c1c(C(=O)OCCCC)cccc1,1 2-Benzenedicarboxylic acid dibutyl ester,DSSTox2DMolFile,5.3670001,84-74-2,46.037445,0,0,1,2,2,0,6,0,42,0,2,20,14,56.369835,1.342139,0,0,16,0,0,22,0,0,4,0,0,2.4403305,-2.5697367,-0.39709929,0.38539758,2.5357518,-2.500819,-0.28003478,0.48878902,2.6393154,-2.3331497,-0.2126244,0.57145178,2.7729917,29.798553,8,0.40000001,6,42,2,20,4,10,0.5,34,0,14.794683,12.185035,10.552042,11.380469,9.7019072,7.1354108,5.7415638,6.73071,0,0,0.77178043,13,0,-0.78581148,-0.37067419,-0.03881266,2.4350789,-0.83549863,-0.22614801,0.06212033,2.4902782,-0.5289613,-0.15706667,0.10993344,2.6806965,4.74053,6.1884527,6.1884527,4.0594087,4.0594087,-4.0763955,0,5.3683238,7.8622136,0,14,14,1,0,18.049999,10.6875,6.549346,14.452118,8.4497814,5.1303511,6.1058617,4,0,1,0,4.5799999,-4.2367401,7.9478469,0,1,6,1,1,8,0,0,0,1.1144055,-1.1144055,0.26552999,0.26744601,185.28485,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.79159415,0.1088146,0.1088146,0.20840588,0.8911854,0.099591285,233.81888,32.141354,32.141354,61.558353,263.23587,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,295.37723,0,0,0,295.37723,0,7,0,1,0,0,0.80000001,3.6004,0,15.490929,21.999775,41.852516,54.095581,0,0,70.572739,75.473625,66.652031,7.6823001,69.724205,0,0,6.37115,0,146.04636,57.343445,66.652031,52.599998,0.4689956,5.321928,3.3411596,8.3367538,295.37723,331.9234,27.133842,0,0,0,233.81888,34.424511,27.133842,278.34799,912,26,88 O=C(OCCCC)c1c(C(=O)OCc2ccccc2)cccc1,1 2-Benzenedicarboxylic acid butyl phenylmethyl ester,DSSTox2DMolFile,5.224,85-68-7,49.98386,0,0,2,3,2,0,12,0,43,0,2,23,17,58.180199,1.3530279,0,0,19,0,0,20,0,0,4,0,0,1.7877246,-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=[N+]([O-])c1c2c(ccc1)cccc2,Naphthalene 1-nitro-,DSSTox2DMolFile,4.5320001,86-57-7,24.971552,1,1,0,0,0,0,10,0,20,0,0,13,11,31.567797,1.5783899,0,0,10,0,0,7,0,1,2,0,0,2.0540378,-2.1865475,-0.59995538,0.65667653,2.2324064,-2.0230336,-0.48893878,0.76155615,2.4054177,-1.8782557,-0.45086971,0.82167661,2.5335078,8.9084492,1,0.071428575,11,21,1,14,0,1,0.071428575,9,0,9.2591486,6.805162,5.5414519,6.6817985,6.2876935,3.9101224,3.3213673,4.7996597,0,0,0.81375766,6,0,-0.74340403,-0.4076516,0.078571126,2.2260745,-0.80919981,-0.24288565,0.16697502,2.3982909,-0.49076888,-0.19762866,0.20258123,2.5249982,2.90944,2.9353342,2.9353342,2.9969075,2.9969075,-3.2265949,0,6.4768734,4.9168215,0,14,14,1,0,9.5510206,4.0221605,1.92,6.220736,2.5142257,1.1584901,1.2031026,3,0,1,0,3.0610001,-4.05299,4.9247165,1,1,11,1,2,1,0,0,0,0.5165953,-0.5165953,0.55717802,0.5,97.059509,22.045069,0,0,0,6.6995511,0,0,0,0,0,0,33.931049,0,0.74563777,0.21242064,0.21242064,0.25436226,0.78757936,0.041941613,119.10458,33.931049,33.931049,40.6306,125.80412,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,159.73517,0,0,0,159.73517,0,3,1,2,0,0,0,2.7479999,0,7.0856161,0,50.935009,0,0,0,128.64822,0,2.7567475,5.0602398,7.0856161,0,50.935009,0,7.9026761,123.50229,0,0,45.82,0.64772749,4.8073549,2.389801,7.1217313,159.73517,204.13324,0,0,0,0,125.80412,33.931049,0,173.17099,226,19,66 [nH]1c2c(c3c1cccc3)cccc2,9H-Carbazole,DSSTox2DMolFile,5.2550001,86-74-8,28.221136,0,0,1,1,0,0,13,0,22,1,1,13,12,26.55862,1.2072101,0,0,12,0,0,9,0,1,0,0,0,1.788191,-2.1297197,-0.56908196,0.62747496,2.1944416,-1.9435323,-0.45060074,0.7473805,2.4061143,-1.784199,-0.41663077,0.80174708,2.5717838,10.498863,0,0,15,24,0,15,0,0,0,9,0,8.6733618,7.1188021,6.6188021,7.9662552,6.4494896,4.4047008,3.9047005,5.6329932,0,0,0.72294199,6,0,-0.85332525,-0.37756485,0.063214034,2.2993267,-0.76857233,-0.23501749,0.14789587,2.496794,-0.41104722,-0.18820523,0.18163361,2.6499124,0,3.8087664,1.5119907,3.0602567,3.0602567,-3.2565861,0,6.8882518,5.3508039,0,14,14,1,0,8.3199997,3.2925169,1.3333334,5.2830205,2.0012038,0.78043896,0.81326157,1,1,1,0,3.5420001,-3.5214601,5.4017572,1,1,15,1,3,0,0,0,0,0.24535623,-0.24535623,0.33134025,1,130.88504,13.399102,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96210778,0.037892248,0.037892248,0.037892248,0.96210778,0,144.28413,5.6825762,5.6825762,5.6825762,144.28413,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,149.96672,0,0,0,149.96672,0,4,0,3,0,0,1,3.3211,0,0,16.78553,0,0,0,0,150.57968,0,0,5.5804701,0,0,16.78553,0,9.4342031,141.14548,0,0,15.79,0.67461002,4.9068904,2.3871365,7.1120486,149.96672,218.74368,0,0,0,5.6825762,144.28413,0,5.6825762,167.211,219,19,72 OC1C(O)C(O)COC1O,L-Arabinopyranose,DougDB3DMolFile,0.60000002,87-72-9,19.47793,0,0,2,2,5,0,0,0,20,4,9,10,4,30,1.5,0,0,5,0,0,10,0,0,5,0,0,2.515836,-2.6760626,-0.66597587,0.7288003,2.7423208,-2.8732803,-0.82623827,0.52768588,2.5330594,-2.4783354,-0.54299432,0.80717778,2.9216495,12.84807,0,0,0,20,0,10,1,0,0,20,0,7.7236147,5.2136106,3.0165079,3.0165079,4.6258979,2.9654212,1.4082483,1.4082483,4,4,1.064041,5,0,-0.78514647,-0.43365067,0.18981163,2.33427,-0.95264357,-0.6033603,-0.0093430085,2.1731837,-0.52349943,-0.27909017,0.2193087,2.5093954,6.2607899,9.3259563,3.3447378,-1.97446,-1.97446,1.0931808,0,0,3.1724141,0,14,14,1,0,8.1000004,2.9387755,1.550173,8.1000004,2.9387755,1.550173,2.380408,5,4,1,0,-2.359,1.04741,3.036833,0,1,6,1,1,2,0,0,0,1.1604334,-1.1604334,0.26054963,0.27897772,0,0,0,22.058474,25.375559,0,14.708499,0,0,0,13.566921,40.700764,0,2.503756,0.29958966,0.47741607,0.36332583,0.70041037,0.52258396,0.3370845,35.625397,56.771439,43.204517,83.288574,62.142532,40.084057,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.91397,0,0,0,118.91397,0,3,1,1,0,0,1,-2.5822999,101.54091,0,38.932339,20.926258,0,0,0,0,0,0,2.99792,10.999887,101.54091,0,27.932449,0,0,20.926258,0,90.150002,0.72192812,4.321928,2.0399644,6.3537068,118.91397,131.62086,2.503756,0,0,0,47.434032,14.708499,56.771439,150.12999,109,14,48 Clc1c(Cl)c(Cl)c(O)c(Cl)c1Cl,Phenol pentachloro-,DSSTox2DMolFile,6.027,87-86-5,22.928793,0,0,1,1,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,0,6,5,0,1,0,0,1,0,0,2.8055034,-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 O=C(OCC)C(O)C(O)C(=O)OCC,Tartaric acid diethyl ester (8CI),DougDB3DMolFile,2.5009999,87-91-2,28.227102,0,0,1,2,4,0,0,0,28,2,6,14,6,41.793194,1.492614,0,0,8,0,0,14,0,0,6,0,0,4.0282059,-2.456955,-0.36974972,0.49090055,2.5877755,-2.6788883,-0.44519058,0.41073984,2.3948913,-2.2550609,-0.2952491,0.55376846,2.7614448,21.052898,5,0.38461539,0,27,2,13,3,7,0.53846157,25,0,11.137828,8.0963345,5.5689139,5.7236147,6.5401111,4.2351418,2.3248971,2.4142137,2,2,0.93307531,9,0,-0.7650795,-0.38150686,0.065286495,2.2567699,-0.95930761,-0.42804819,-0.010883257,2.1165514,-0.51671553,-0.19318713,0.11081785,2.4437253,6.7802458,9.7936039,6.04321,-0.14006449,-0.14006057,-0.61091787,0,1.9107883,4.8023996,-1.9824638e-005,11.702786,14,1.0002345,1.1818867e-005,14,7.3125,4.8888888,12.191621,6.2949376,4.1715555,5.4818211,6,2,1,0,-0.63599998,-0.65622002,4.7340517,0,1,0,1,0,5,0,0,0,1.539485,-1.539485,0.1985999,0.19448753,58.816898,0,0,44.116947,0,16.917038,29.416998,0,0,0,0,27.133842,32.141354,0,0.49358553,0.28423476,0.28423476,0.50641447,0.71576524,0.2221797,102.93385,59.275196,59.275196,105.60923,149.26788,46.334038,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,208.54308,0,0,0,208.54308,0,5,0,0,0,0,0.5714286,-1.1655999,50.770454,15.490929,82.661507,41.852516,0,0,0,0,0,66.652031,4.5279598,69.724205,50.770454,0,12.937299,0,0,57.343445,66.652031,93.059998,0.56466961,4.7004399,2.8617115,7.3049212,208.54308,205.85905,27.133842,0,0,0,119.85088,34.424511,54.267685,206.194,331,18,58 Clc1c(O)c(Cl)cc(Cl)c1,Phenol 2 4 6-trichloro-,DSSTox2DMolFile,4.6370001,88-06-2,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5427721,-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 FC(F)(F)c1c([N+](=O)[O-])ccc(O)c1,m-Cresol alpha alpha alpha-trifluoro-4-nitro-,DSSTox2DMolFile,4.5100002,88-30-2,20.164171,1,1,0,0,1,0,6,0,18,1,2,14,11,37.897392,2.1054106,0,0,7,0,3,4,0,1,3,0,0,2.7674665,-2.1739702,-0.46136835,0.54756755,2.4156952,-2.0775862,-0.33834907,0.62781882,2.5070596,-1.9962382,-0.27352563,0.73376679,2.5581379,9.2378283,1,0.071428575,6,18,1,14,2,2,0.14285715,11,0,10.930721,6.5768681,3.7320509,4.3533711,6.3203859,3.3673425,1.9880339,2.7550015,0,0,1.1163793,6,0,-0.76324672,-0.43046448,0.057819266,2.1619496,-0.80918622,-0.20470527,0.26019999,2.2970731,-0.49125105,-0.16219983,0.23384234,2.3652971,4.4541621,4.3826823,2.3132908,2.4366691,2.3829784,-2.5718982,0,4.447011,4.0911965,-0.31887808,7.3296003,14,1.8701541,0.22893557,12.071428,4.2448978,2.994329,8.8777313,3.0404108,2.1014936,1.9279965,4,1,1,0,2.5027599,-2.86971,3.9409981,0,1,6,1,1,1,0,0,0,1.2034231,-1.2034231,0.35259044,0.21464029,31.616989,19.836529,10.667059,0,0,6.6995511,9.0455017,0,0,0,49.292828,0,33.931049,0,0.69162422,0.51663125,0.21063475,0.30837578,0.48336872,0.097741023,111.41341,83.223877,33.931049,49.676102,77.865631,15.745053,0.5,1,0,0,0,0,1,0,0,0,1,0,161.08951,0,0,0,161.08951,0,3,0,1,0,0,0,2.6307001,25.385227,7.0856161,0,50.935009,3.185575,0,7.7595162,52.929554,0,52.880516,3.9880199,7.0856161,70.265564,58.694523,8.4290028,2.7567475,52.929554,0,0,66.050003,0.59167278,4.8073549,2.4056609,7.3525734,161.08951,181.90501,0,0,0,0,113.59154,33.931049,13.566921,207.10699,279,20,70 O=C(N)c1c(N)cccc1,Benzamide o-amino- (VAN) (8CI),DSSTox2DMolFile,2.5369999,88-68-6,20.656343,1,1,0,0,1,0,6,0,18,2,3,10,6,29.407166,1.6337314,0,0,7,0,0,8,0,2,1,0,0,2.4522195,-2.2480648,-0.58885878,0.64241576,2.2159851,-2.4759295,-0.50403792,0.71410692,2.3075993,-1.9053283,-0.43794417,0.78835034,2.5501466,8.3836555,1,0.1,6,18,1,10,0,1,0.1,11,0,7.5604777,5.3723497,3.809401,4.5604777,4.7152143,2.8588247,2.0773504,2.9831634,0,0,0.81857216,5,0,-0.81865031,-0.39763567,0.088898718,2.0497088,-1.3712355,-0.27037066,0.16414806,2.1414514,-0.42923671,-0.20552336,0.20823753,2.3566337,2.8666456,8.6487761,1.0265099,0.30501065,0.30501065,-1.0237039,0,4.5330167,3.9539866,0,14,14,1,0,8.1000004,3.4082839,1.9911112,4.929759,1.9419332,1.0737507,0.95732629,3,4,1,0,0.175,-1.35788,3.8726499,1,1,6,1,1,1,0,0,0,0.46626502,-0.46626502,0.63862604,0.5653435,63.233978,8.9080906,0,0,0,12.949531,0,0,0,35.484978,0,0,13.566921,0,0.80232769,0.36566737,0.10113737,0.19767228,0.63433266,0.096534915,107.62704,49.051899,13.566921,26.516451,85.091599,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.14349,0,0,0,134.14349,0,3,0,1,0,0,0.80000001,0.36770001,65.794373,5.2587838,0,0,27.047791,0,0,70.572739,0,2.7567475,3.9372301,23.862217,0,0,3.185575,35.653934,103.46992,5.2587838,0,69.110001,0.72192812,4.321928,2.1508632,6.3392239,134.14349,156.47978,13.566921,0,0,35.484978,72.142067,12.949531,49.051899,136.15399,114,12,46 O=[N+]([O-])c1c(O)cccc1,Phenol 2-nitro-,DSSTox2DMolFile,2.9389999,88-75-5,17.399965,1,1,0,0,1,0,6,0,15,1,2,10,7,26.729055,1.7819371,0,0,6,0,0,5,0,1,3,0,0,2.4522195,-2.127727,-0.63561308,0.69078392,2.2249188,-2.0075336,-0.5478794,0.75403023,2.3849325,-1.8739637,-0.49112445,0.83688265,2.4615264,6.7220349,1,0.1,6,15,1,10,0,1,0.1,8,0,7.5604777,5.0203247,3.309401,3.9831276,4.7152143,2.6397123,1.8273503,2.6498299,0,0,0.92399454,5,0,-0.73815262,-0.43895987,0.11644185,1.9949198,-0.80970997,-0.25817806,0.15567772,2.1455317,-0.49079698,-0.21168457,0.23721187,2.2371597,3.6042497,4.3191743,2.0798719,1.600497,1.4304138,-1.7317758,0,4.447443,3.5163743,-0.74676037,6.5303507,14,1.7609727,0.81878394,8.1000004,3.4082839,1.9911112,5.5139828,2.2070715,1.2370057,1.2169753,4,1,1,0,1.531,-1.8131599,3.4237249,1,1,6,1,1,1,0,0,0,0.69996387,-0.69996387,0.44697899,0.36893743,47.425484,19.836529,0,8.458519,0,0,6.6995511,0,0,0,13.566921,0,33.931049,0,0.68725979,0.36559945,0.26117271,0.31274021,0.63440055,0.051567517,89.287453,47.497971,33.931049,40.6306,82.420082,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,129.91805,0,0,0,129.91805,0,3,1,1,0,0,0,1.3004,25.385227,7.0856161,0,50.935009,0,0,0,70.572739,0,8.0001755,3.47612,7.0856161,25.385227,50.935009,5.2434282,2.7567475,70.572739,0,0,66.050003,0.72192812,4.321928,2.1508632,6.3392239,129.91805,145.09825,0,0,0,0,82.420082,33.931049,13.566921,139.11,114,12,46 O=[N+]([O-])c1c(O)c(C(CC)C)cc([N+](=O)[O-])c1,Phenol 2-(1-methylpropyl)-4 6-dinitro-,DSSTox2DMolFile,6.191,88-85-7,31.811516,1,0,0,1,1,0,6,0,29,1,2,17,12,51.032978,1.7597579,0,0,10,0,0,12,0,2,5,0,0,2.8405447,-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(N)ccc(C)c1,Benzenamine 4-methyl-2-nitro-,DSSTox2DMolFile,3.7880001,89-62-3,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.5185201,-2.2759602,-0.27621394,0.40361992,2.2955608,-2.3312988,-0.098095804,0.55031329,2.4278655,-2.0015049,-0.087127775,0.59338111,2.5685256,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1090608,3.1154642,2.2380338,3.0436769,0,0,0.86592633,5,0,-0.79273629,-0.41828722,-0.0023150009,2.1404362,-1.3342681,-0.1265,0.12592736,2.2666054,-0.49198598,-0.09877564,0.1767,2.4017074,3.7573457,5.2121496,1.6965371,1.6047384,1.6047384,-1.9689269,0,4.5103784,4.1310444,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-2.36991,4.0223117,1,1,6,1,1,1,0,0,0,0.62899452,-0.62899452,0.47762007,0.41060778,45.216946,19.836529,6.6995511,0,0,0,6.6995511,18.017035,17.742489,0,0,0,33.931049,0,0.72573417,0.47042724,0.22904231,0.2742658,0.52957278,0.045223497,107.51255,69.690575,33.931049,40.6306,78.452576,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.2397416,6.6242061,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,148,14,52 O=Cc1c(O)cccc1,Benzaldehyde 2-hydroxy-,DSSTox2DMolFile,4.7249999,90-02-8,17.924759,1,1,0,0,2,0,6,0,15,1,3,9,6,21.442099,1.4294733,0,0,7,0,0,6,0,0,2,0,0,2.363049,-2.169482,-0.63891917,0.69067937,2.1664896,-2.0457757,-0.5514065,0.75371784,2.3316984,-1.8528968,-0.4924356,0.83446026,2.4822574,7.517242,1,0.11111111,6,15,1,9,0,1,0.11111111,8,0,6.6902347,4.7422132,3.8867514,4.6902347,4.342535,2.5753345,2.1160254,3.0580783,0,0,0.806898,5,0,-0.75923574,-0.4063243,0.11615261,1.9528451,-0.77438217,-0.27289745,0.1541578,2.1043766,-0.42759791,-0.21309938,0.22213742,2.2496536,2.4094977,4.5399017,2.4772081,1.4654808,1.3492728,-1.4711934,0,4.1742177,3.4220459,-0.33743659,7.293035,14,1.895375,0.24541168,7.1111112,3.2396693,1.704142,4.6822257,2.0043066,0.99117333,1.0427351,2,1,1,0,1.523,-1.02904,3.46398,0,1,6,1,1,1,0,0,0,0.47292122,-0.47292122,0.49947691,0.59856349,63.233978,2.2085397,8.458519,0,22.058474,0,0,0,0,0,13.566921,0,13.566921,0,0.71058232,0.22043304,0.11021652,0.28941771,0.77956694,0.17920119,87.467957,27.133842,13.566921,35.625397,95.959511,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,123.09335,0,0,0,123.09335,0,3,1,1,0,0,0.77777779,1.2047,25.385227,0,20.14522,0,27.047791,0,0,70.572739,0,5.2434282,3.3494301,23.862217,25.385227,0,8.4290028,0,70.572739,0,20.14522,37.299999,0.7642045,4.1699252,2.0751474,6.0174446,123.09335,143.85336,13.566921,0,0,0,73.901039,22.058474,27.133842,122.12299,86,10,40 Oc1c2c(ccc1)cccc2,1-Naphthalenol,DSSTox2DMolFile,4.5380001,90-15-3,23.736343,1,1,0,0,1,0,10,0,19,1,2,11,10,23.491343,1.2363864,0,0,10,0,0,8,0,0,1,0,0,2.0351064,-2.2147446,-0.61994416,0.68004495,2.1682215,-1.9957646,-0.51837909,0.74378252,2.4110813,-1.8662879,-0.47135535,0.83146608,2.5250261,8.745656,0,0,11,20,0,12,0,0,0,9,0,7.6817985,5.9886656,5.5414519,6.6817985,5.3770099,3.5449741,3.3213673,4.7996597,0,0,0.73827481,5,0,-0.76207113,-0.39202198,0.086442307,2.1565161,-0.76176792,-0.25430718,0.14885677,2.3762729,-0.42726976,-0.2060667,0.20462957,2.4895563,0.82531238,3.7799976,1.8812728,2.4804068,2.4679565,-2.453665,0,5.4831028,4.4411898,-0.042003922,8.3580742,14,1.1903665,0.025582379,7.6388888,3.1640625,1.4512472,5.0985627,2.0149336,0.88558501,0.9339332,1,1,1,0,2.8180001,-2.90081,4.5097013,0,1,11,1,2,0,0,0,0,0.18995523,-0.18995523,0.6887123,1,115.07654,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0,1,0.098954961,0,0,0.90104502,0,137.10197,13.566921,0,0,123.53506,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,137.10197,0,0,0,137.10197,0,3,0,2,0,0,1,2.5453999,25.385227,0,0,0,0,0,0,128.64822,0,5.2434282,4.5612798,0,25.385227,0,5.2434282,5.1459289,123.50229,0,0,20.23,0.71860999,4.5849624,2.1648667,6.6281958,137.10197,184.36089,0,0,0,0,123.53506,0,13.566921,144.17299,140,15,56 Brc1c(O)c(C=O)cc(Br)c1,Salicylaldehyde 3 5-dibromo- (6CI 7CI 8CI),DSSTox2DMolFile,5.5180001,90-59-5,22.691172,1,1,0,0,2,0,6,0,15,1,3,11,8,26.951874,1.7967917,0,2,7,0,0,4,0,0,2,0,0,2.5612757,-2.1495502,-0.66143191,0.66975468,2.1841359,-2.0245359,-0.36305165,1.0392236,2.395802,-1.8256259,-0.28801432,1.1255683,2.5230241,7.9108281,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,8.5154343,3.7320509,4.4307213,5.1470656,4.3666458,1.9433757,2.7079082,0,0,1.3280834,5,0,-0.75205147,-0.41599736,0.089653663,1.967519,-0.77434313,-0.17889905,0.45437783,2.187417,-0.42623571,-0.13562012,0.55716473,2.3153954,2.9602959,4.2011085,2.0490129,3.1602328,3.1120973,-3.2148578,0,4.3919077,4.6512609,-0.96850026,5.5122075,14,1.1503813,2.0618048,9.090909,3.5999999,1.9753087,10.416866,4.1844549,2.3250844,3.9626279,2,1,1,0,3.191,-3.20982,4.8828626,0,1,6,1,1,1,0,0,0,0.56821704,-0.56821704,0.41576567,0.4981775,33.869198,4.4607477,8.458519,0,22.058474,0,0,87.249695,0,0,13.566921,0,13.566921,0,0.8055706,0.62426043,0.074042924,0.19442941,0.37573954,0.12038649,147.60509,114.38354,13.566921,35.625397,68.846939,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,183.23048,0,0,0,183.23048,0,3,1,1,0,0,0,2.7297001,25.385227,0,20.14522,0,27.047791,6.110209,0,35.286369,0,97.151619,4.88943,23.862217,25.385227,6.110209,8.4290028,0,35.286369,0,112.05341,37.299999,0.68403846,4.4594316,2.2090006,6.6298118,183.23048,207.73018,13.566921,0,0,0,134.03816,22.058474,27.133842,279.91501,146,15,52 n1c2c(ccc1)cccc2,Quinoline,DSSTox2DMolFile,3.448,91-22-5,21.607552,1,1,0,0,1,0,10,0,17,0,1,10,9,21.306059,1.2532976,0,0,9,0,0,7,0,1,0,0,0,1.973451,-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 O=[N+]([O-])c1c(OC)cccc1,Benzene 1-methoxy-2-nitro-,DSSTox2DMolFile,2.904,91-23-6,20.493551,1,1,0,0,0,0,6,0,18,0,0,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4881821,-2.2233591,-0.55590373,0.59706122,2.2654364,-2.245887,-0.4705151,0.70030314,2.3977852,-1.9743121,-0.40459406,0.75061703,2.5039442,10.824449,2,0.18181819,6,18,1,11,1,2,0.18181819,11,0,8.2675848,5.9813595,4.309401,4.9831276,5.2532187,3.0284779,1.8273503,2.6498299,0,0,0.87365574,5,0,-0.77347833,-0.42458174,0.046364412,2.0717418,-0.88702947,-0.25404403,0.14542654,2.2070279,-0.49159774,-0.19215792,0.17446874,2.3133559,3.6939054,3.5358572,3.5358572,1.8852123,1.8852123,-2.1207781,0,4.4478059,3.9708087,0,14,14,1,0,9.090909,4.1326532,2.2145329,6.4386897,2.8132565,1.4544272,1.6466987,4,0,1,0,1.795,-2.2254901,3.9411714,1,1,6,1,1,2,0,0,0,0.83842599,-0.83842599,0.36947259,0.38397911,47.425484,19.836529,0,44.116947,0,0,6.6995511,0,0,0,0,0,33.931049,2.503756,0.7208373,0.23580365,0.23580365,0.2791627,0.76419634,0.043359052,111.37896,36.434803,36.434803,43.134354,118.07851,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,154.51332,0,0,0,154.51332,0,3,1,1,0,0,0.090909094,1.6034,10.999887,7.0856161,0,50.935009,0,35.383869,0,70.572739,0,8.0001755,3.9648399,7.0856161,10.999887,50.935009,5.2434282,2.7567475,70.572739,0,35.383869,55.049999,0.68403846,4.4594316,2.2482128,6.6247077,154.51332,167.20659,0,0,0,0,118.07851,36.434803,0,153.13699,150,14,50 N(CC)(CC)C1CCCCC1,Cyclohexylamine N N-diethyl- (6CI 7CI 8CI),DSSTox2DMolFile,3.8610001,91-65-6,32.702652,1,0,0,1,1,0,0,0,32,0,1,11,10,34.542053,1.0794392,0,0,10,0,0,21,0,1,0,0,0,2.2968237,-2.8277533,-0.038208034,0.04238826,2.7477236,-2.8020041,0.024391107,0.123,2.8465004,-2.5609164,0.1057,0.12310537,3.0109122,24.937347,3,0.27272728,0,32,0,11,4,3,0.27272728,32,0,8.1044483,7.9743114,7.5270977,7.5270977,5.3805399,5.1213646,4.23071,4.23071,0,0,0.66982549,6,0,-0.85914356,-0.22251564,-0.11761174,2.6371093,-0.953345,-0.16928317,-0.037,2.7086189,-0.52919728,-0.069455534,-0.054299999,2.8639896,2.2150135,1.4682047,1.4682047,-0.81818402,1.9091996,-1.8690245,0,0,4.8757877,0.99940234,14,3.7766931,1.0050461,4.4250541,9.090909,4.7928996,2.5,9.090909,4.7928996,2.5,3.9610739,1,0,1,0,2.8280001,-1.6139899,4.9486609,0,1,6,1,1,5,0,0,0,0.27395642,-0.27395642,0.26314518,1,137.85938,47.298565,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,185.15793,0,0,0,185.15793,0,0.5,1,0,0,0,0,1,0,0,0,1,0,185.15793,0,0,0,185.15793,0,3,0,1,0,0,0,2.6609001,0,3.1243138,3.9819686,36.879158,0,0,0,0,94.342026,66.652031,4.9794002,0,3.1243138,0,3.9819686,0,94.342026,36.879158,66.652031,3.24,0.68403846,4.4594316,2.4178281,6.6044712,185.15793,200.22678,0,0,0,0,185.15793,0,0,155.285,158,13,48 N(CC)(CC)c1ccccc1,Benzenamine N N-diethyl-,DSSTox2DMolFile,3.9590001,91-66-7,28.701895,1,1,0,0,0,0,6,0,26,0,0,11,10,30.388792,1.1687998,0,0,10,0,0,15,0,1,0,0,0,2.3244061,-2.5956652,-0.51705712,0.53757578,2.4916296,-2.6379099,-0.43532413,0.64971018,2.511456,-2.2957618,-0.34569097,0.71191609,2.7915702,18.378105,3,0.27272728,6,26,0,11,4,3,0.27272728,20,0,8.1044483,7.2481785,6.8009648,7.5270977,5.3805399,4.1809597,3.3248971,4.23071,0,0,0.66982549,6,0,-0.84095275,-0.36290929,0.011954809,2.3056848,-0.98049563,-0.24577981,0.12329916,2.4110484,-0.50810987,-0.16950762,0.14846168,2.5907383,1.1354054,2.4084687,2.4084687,2.4988933,2.4988933,-2.363538,0,3.3094094,4.8106518,0,14,14,1,0,9.090909,4.7928996,2.5,6.8026457,3.4701931,1.757061,2.146045,1,0,1,0,2.503,-1.96671,4.8970232,0,1,6,1,1,3,0,0,0,0.25223175,-0.25223175,0.30352694,1,144.55893,40.59901,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,185.15793,0,0,0,185.15793,0,0.5,1,0,0,0,0,1,0,0,0,1,0,185.15793,0,0,0,185.15793,0,3,0,1,0,0,1,2.5328,3.1243138,0,0,36.879158,0,0,0,88.215919,0,69.408775,5.0002999,0,0,3.1243138,0,2.7567475,88.215919,36.879158,66.652031,3.24,0.68403846,4.4594316,2.4178281,6.6044712,185.15793,200.22678,0,0,0,0,185.15793,0,0,149.237,158,13,48 OCCN(CC)c1cc(C)ccc1,Ethanol 2-(ethyl(3-methylphenyl)amino)-,DSSTox2DMolFile,3.53,91-88-3,32.597481,1,0,0,1,1,0,6,0,30,1,2,13,11,39.666103,1.3222034,0,0,11,0,0,17,0,1,1,0,0,2.393276,-2.595813,-0.49846601,0.49430832,2.5121586,-2.6876149,-0.42944992,0.55066723,2.4998295,-2.3037839,-0.30242863,0.69119328,2.8014534,20.56452,4,0.30769232,6,30,0,13,5,4,0.30769232,24,0,9.681798,8.3251486,7.4307213,8.1044483,6.2743869,4.7007642,3.5284741,4.4174504,0,0,0.71790093,7,0,-0.83486676,-0.36465678,-0.032218743,2.3950694,-0.98706967,-0.28722033,0.02644309,2.4814789,-0.51144087,-0.16442493,0.13705871,2.6754136,2.4089327,4.367002,3.1705244,2.3694384,2.3694384,-2.2454212,0,3.3092377,5.4451118,0,14,14,1,0,11.076923,5.671875,3.3240998,8.7061253,4.3596783,2.5069878,2.9196849,2,1,1,0,1.803,-1.91088,5.5404162,0,1,6,1,1,4,0,0,0,0.49361381,-0.49361381,0.40451065,0.50579685,112.94193,20.299505,20.299505,22.058474,0,0,0,18.017035,0,0,0,13.566921,0,0,0.93451732,0.15244445,0.065482669,0.065482669,0.84755558,0,193.61646,31.583956,13.566921,13.566921,175.59943,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,207.18338,0,0,0,207.18338,0,4,0,1,0,0,0.38461539,1.81362,28.509541,0,0,57.805416,3.185575,0,0,70.572739,0,69.408775,5.61518,0,25.385227,3.1243138,3.185575,2.7567475,70.572739,57.805416,66.652031,23.469999,0.6193822,4.7004399,2.6319125,7.0983467,207.18338,225.83478,0,0,0,0,193.61646,0,13.566921,179.263,254,16,58 Clc1c(N)ccc(-c2cc(Cl)c(N)cc2)c1,(1 1'-Biphenyl)-4 4'-diamine 3 3'-dichloro-,DSSTox2DMolFile,5.085,91-94-1,34.347931,0,0,1,1,0,0,12,0,26,2,2,16,14,41.972603,1.6143309,0,0,12,2,0,10,0,2,0,0,0,1.902185,-2.2725093,-0.66149342,0.68771732,2.2249103,-2.3247426,-0.43800527,0.90816885,2.4509726,-1.9134145,-0.41635245,0.94339877,2.5870738,10.45207,1,0.05882353,12,27,0,17,1,1,0.05882353,15,0,11.706742,9.8865891,6.4641018,7.7067423,7.5753875,5.4373116,3.7260678,5.2659864,0,0,0.89404738,9,0,-0.80710125,-0.39943501,0.062492546,2.26739,-1.3344991,-0.18833345,0.32229593,2.4842844,-0.40625349,-0.15502603,0.33134204,2.608382,2.5164094,6.4482079,0.98964185,3.510184,3.510184,-3.9542482,0,7.2227283,6.706727,0,14,14,1,0,12.456747,5.1041665,2.8311112,10.198108,4.118535,2.2596269,2.6250789,2,4,1,0,3.776,-4.7216001,6.7283869,1,1,12,1,2,1,0,0,0,0.36133906,-0.36133906,0.2229217,0.27541515,99.268044,22.438595,0,0,0,0,0,0,94.648872,0,0,0,0,0,1,0.43746918,0,0,0.56253082,0,216.35551,94.648872,0,0,121.70664,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,216.35551,0,0,0,216.35551,0,5,0,2,0,0,0,3.8248,65.794373,0,0,0,0,0,7.0012131,112.23026,0,83.810783,7.0722799,0,0,0,7.0012131,11.884645,171.65349,0,78.297287,52.040001,0.56510133,5.0874629,2.8911607,7.6892896,216.35551,271.85583,0,0,0,35.484978,180.87053,0,35.484978,253.13199,440,24,82 c1(-c2ccccc2)ccccc1,1 1'-Biphenyl,DSSTox2DMolFile,4.7199998,92-52-4,27.78793,0,0,1,1,0,0,12,0,22,0,0,12,12,21.868664,0.99403024,0,0,12,0,0,10,0,0,0,0,0,1.829927,-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 Clc1c(Cl)cc(OC(C(=O)O)C)c(Cl)c1,Propionic acid 2-(2 4 5-trichlorophenoxy)-,DSSTox2DMolFile,4.198,93-72-1,29.45355,0,0,1,1,3,0,6,0,22,2,5,15,11,40.416912,1.8371323,0,0,9,3,0,7,0,0,3,0,0,2.4942119,-2.390383,-0.63009793,0.5864231,2.4644508,-2.5126529,-0.39869764,0.95216453,2.454577,-2.1740477,-0.31136888,0.95041978,2.674588,11.786449,3,0.2,6,22,1,15,2,3,0.2,15,0,11.585422,9.8974409,5.2320509,5.878315,6.9135914,5.0891232,2.520726,3.2103434,1,1,1.05705,8,0,-0.75585335,-0.40861961,0.053250045,2.1575446,-0.94337714,-0.28660929,0.33020908,2.3140407,-0.50498235,-0.16537845,0.4047868,2.4387093,3.8881624,5.7760262,2.7809384,3.2588415,3.434253,-3.7534568,0,4.8069043,5.8097425,-0.99891675,4.0351911,14,1.0085148,4.0704985,13.066667,5.3650794,3.5,13.870099,5.720293,3.7452059,5.289402,3,1,1,0,3.675,-3.96118,5.9296179,0,1,6,1,1,3,0,0,0,0.97023952,-0.97023952,0.33863688,0.33174282,61.02544,13.559239,8.458519,0,8.458519,0,14.708499,0,88.745842,13.566921,0,0,13.566921,2.503756,0.82529473,0.52710056,0.07155446,0.17470527,0.47289947,0.10315081,185.35596,118.38344,16.070677,39.237694,106.21021,23.167019,0.5,1,0,0,0,0,1,0,0,0,1,0,224.59366,0,0,0,224.59366,0,4,0,1,0,0,0,3.4986999,10.999887,7.7454643,30.330866,25.385227,0,0,10.50182,35.286369,0,156.01538,5.9197798,23.862217,10.999887,25.385227,22.213898,0,35.286369,7.7454643,150.77194,46.529999,0.56650949,4.9068904,2.8042405,7.5123916,224.59366,248.29007,2.503756,0,0,0,180.24756,14.708499,29.637598,269.51099,374,21,72 O=C(OCC)c1ccccc1,Benzoic acid ethyl ester,DougDB3DMolFile,4.2470002,93-89-0,24.111931,1,1,0,0,1,0,6,0,21,0,1,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.2402437,-2.3713131,-0.55875897,0.61655849,2.363127,-2.3866618,-0.45580539,0.71409494,2.3722761,-2.1444304,-0.42431733,0.75648111,2.5969141,13.80607,2,0.18181819,6,21,1,11,2,3,0.27272728,14,0,8.1044483,6.4103546,5.5938582,6.3973413,5.342535,3.5647137,2.8677905,3.8569367,0,0,0.75937784,7,0,-0.76240253,-0.38305193,0.065857574,2.0794725,-0.83157718,-0.23863538,0.14674002,2.1594186,-0.51357388,-0.1922937,0.16910632,2.3525023,2.4296951,3.8994744,3.8994744,2.0859859,2.0859859,-2.1726236,0,4.2135544,4.3360991,0,14,14,1,0,9.090909,4.7928996,2.8444445,6.5231295,3.3107662,1.8984298,1.9633234,2,0,1,0,2.188,-2.0938201,4.4257307,0,1,6,1,1,2,0,0,0,0.55720562,-0.55720562,0.53075248,0.53489017,108.45092,2.2085397,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.81174481,0.098293334,0.098293334,0.18825516,0.90170664,0.089961827,132.71794,16.070677,16.070677,30.779177,147.42644,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,0.81818181,1.8633,0,7.7454643,10.999887,20.926258,27.047791,0,0,88.215919,0,33.326015,4.23985,34.862103,0,0,3.185575,0,88.215919,28.671722,33.326015,26.299999,0.68403846,4.4594316,2.5454869,6.5837879,163.49712,184.48918,13.566921,0,0,0,132.71794,17.212255,13.566921,150.177,164,12,48 O=C(CC(=O)c1ccccc1)C,1 3-Butanedione 1-phenyl-,DSSTox2DMolFile,5.1690001,93-91-4,25.871929,1,1,0,0,2,0,6,0,22,0,2,12,8,29.668934,1.3485879,0,0,10,0,0,10,0,0,2,0,0,2.2747827,-2.3079038,-0.61420858,0.56067753,2.4191775,-2.3598971,-0.53807992,0.63944489,2.3915763,-2.0680788,-0.38570264,0.70921248,2.6708491,12.84807,3,0.25,6,22,2,12,3,3,0.25,14,0,8.9746914,6.9103546,6.0938582,6.9746914,5.6983771,3.7760386,3.3677905,4.5436769,0,0,0.76269156,7,0,-0.74841917,-0.3881374,0.057908114,2.1615295,-0.81714386,-0.26386139,0.13699624,2.2282197,-0.46822825,-0.21605732,0.19305076,2.4386277,3.220181,4.5780101,4.5780101,2.0716124,2.0716124,-2.3339012,0,4.6571407,4.6802149,0,14,14,1,0,10.083333,4.8888888,3.515625,6.8251495,3.1769259,2.2117169,1.8069162,2,0,1,0,1.402,-1.9104199,4.7947545,0,1,6,1,1,3,0,0,0,0.58645701,-0.58645701,0.30767846,0.50400722,81.251015,29.408449,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.84087479,0.15912518,0.15912518,0.15912518,0.84087479,0,143.38499,27.133842,27.133842,27.133842,143.38499,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,170.51884,0,0,0,170.51884,0,4,1,1,0,0,0.5,1.8484,0,11.375222,23.862217,0,27.047791,0,0,88.215919,18.868406,33.326015,4.6070499,47.724434,0,0,3.185575,0,107.08433,11.375222,33.326015,34.139999,0.65002245,4.5849624,2.6293635,6.8435192,170.51884,199.43579,27.133842,0,0,0,126.46796,16.917038,27.133842,162.188,209,13,54 O=C(OCC)c1ccc(N)cc1,Benzoic acid 4-amino- ethyl ester,DSSTox2DMolFile,3.665,94-09-7,25.878723,1,1,0,0,1,0,6,0,23,1,2,12,8,35.458851,1.5416893,0,0,9,0,0,11,0,1,2,0,0,2.2673137,-2.3722854,-0.50519687,0.50948757,2.3639879,-2.389951,-0.34326074,0.62299097,2.3764408,-2.1445439,-0.314785,0.63990867,2.602216,14.239277,2,0.16666667,6,23,1,12,2,3,0.25,16,0,8.9746914,6.9103546,5.5165076,6.2675848,5.736382,3.7640727,2.7784741,3.6734333,0,0,0.79294997,8,0,-0.81295204,-0.38202181,0.042693961,2.1298099,-1.3342739,-0.23838578,0.12770256,2.2183263,-0.51356655,-0.18519329,0.12920143,2.4126401,3.3785808,6.3803949,3.3019631,1.3421389,1.3421389,-1.8065944,0,4.4768581,4.7033839,0,14,14,1,0,10.083333,4.8888888,3.1141868,7.0966797,3.3177083,2.0531466,1.9620595,3,2,1,0,1.516,-1.8147,4.7175989,1,1,6,1,1,2,0,0,0,0.65760368,-0.65760368,0.44972241,0.4532271,92.642426,8.9080906,0,22.058474,0,14.708499,0,0,0,17.742489,0,0,16.070677,0,0.82118714,0.19643895,0.093363248,0.17881286,0.80356103,0.085449621,141.35149,33.813168,16.070677,30.779177,138.31749,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,172.13066,0,0,0,172.13066,0,4,0,1,0,0,0.83333331,1.4455,32.897186,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,0,36.082764,4.6810899,34.862103,0,0,3.185575,2.7567475,103.46992,28.671722,33.326015,52.32,0.65002245,4.5849624,2.6897535,6.831584,172.13066,194.34265,13.566921,0,0,17.742489,123.60899,17.212255,31.30941,165.192,211,14,54 O/N=C/c1c(O)cccc1,Benzaldehyde 2-hydroxy- oxime,DougDB3DMolFile,4.6279998,94-67-7,19.691551,1,1,0,0,3,0,6,0,17,2,5,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3014977,-2.1845415,-0.73057729,0.78029573,2.1608028,-2.0641358,-0.66346377,0.82019997,2.3346548,-1.8583497,-0.56983858,0.93659812,2.4914098,7.6524491,1,0.1,6,17,1,10,0,1,0.1,10,0,7.3973413,5.2283921,3.8867514,4.6902347,4.842535,2.7978311,2.1160254,3.0580783,0,0,0.83855689,6,0,-0.76110327,-0.43171132,0.1613625,1.9836535,-0.77392644,-0.32092115,0.16877225,2.1368358,-0.44968203,-0.22464904,0.27346301,2.2916133,3.5045815,6.1356368,1.7136619,1.0385436,0.81932563,-1.1919155,0,4.3988953,3.7841444,-0.0093724048,9.0240593,14,1.0549551,9.7955265,8.1000004,4,2.2857144,5.5951948,2.6337521,1.4463648,1.4736356,3,2,1,0,1.7690001,-0.84425998,3.7950482,0,1,7,1,1,1,0,0,0,0.34510845,-0.34510845,0.38391623,0.55027032,65.44252,0,28.758026,0,0,0,0,0,27.850786,0,13.566921,0,0,0,1,0.30539921,0,0,0.69460076,0,135.61826,41.417706,0,0,94.200546,0,0.5,1,0,0,0,0,1,0,0,0,1,0,135.61826,0,0,0,135.61826,0,3,0,1,0,0,0.89999998,1.2003,25.385227,0,42.818459,0,3.185575,19.399862,0,70.572739,0,5.2434282,3.8329599,0,44.785088,25.604103,8.4290028,0,70.572739,0,17.214357,52.82,0.72192812,4.321928,2.3375406,6.3134742,135.61826,155.12602,10.885262,0,0,0,73.901039,20.299505,41.417706,137.138,121,11,44 Clc1c(OCC(=O)O)ccc(Cl)c1,Acetic acid (2 4-dichlorophenoxy)-,DSSTox2DMolFile,2.925,94-75-7,24.846758,1,1,0,0,3,0,6,0,19,2,5,13,9,34.445961,1.8129452,0,0,8,2,0,6,0,0,3,0,0,2.2773666,-2.2491937,-0.65315145,0.60500759,2.313127,-2.4020603,-0.4676435,0.95307326,2.4011405,-1.999746,-0.33118978,0.95381075,2.5520329,10.273242,3,0.23076923,6,19,1,13,2,3,0.23076923,12,0,9.8449354,7.9706545,4.4391575,5.1378284,6.0922241,4.1460109,2.0915873,2.8745749,0,0,1.0196115,8,0,-0.7553702,-0.41727832,0.067864448,2.0385191,-0.94295251,-0.32458618,0.3932004,2.2143393,-0.46854565,-0.20160221,0.36656645,2.3332381,3.5687683,5.719182,2.701735,2.4460607,2.5759702,-2.856535,0,4.6202803,4.925673,-0.99917823,3.9151165,14,1.0066817,4.2351713,11.076923,5.0242214,3.7037036,10.629155,4.8034153,3.5299411,3.9274032,3,1,1,0,2.586,-2.8996799,5.0282526,0,1,6,1,1,3,0,0,0,0.88661879,-0.88661879,0.37403291,0.35966578,47.425484,9.0394926,8.458519,0,22.058474,0,14.708499,0,59.163895,13.566921,0,0,13.566921,2.503756,0.72262532,0.46616924,0.084364071,0.27737471,0.53383076,0.19301063,137.65431,88.801491,16.070677,52.83765,101.69047,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,190.49196,0,0,0,190.49196,0,4,0,1,0,0,0,2.4568,10.999887,7.7454643,23.862217,46.311485,0,0,7.0012131,52.929554,0,83.540718,4.95928,23.862217,10.999887,25.385227,12.244641,0,52.929554,28.671722,78.297287,46.529999,0.6193822,4.7004399,2.7785573,7.067152,190.49196,210.8558,2.503756,0,0,0,146.14586,14.708499,29.637598,221.039,266,15,60 Clc1cc(C)c(OCCCC(=O)O)cc1,Butanoic acid 4-(4-chloro-2-methylphenoxy)- (9CI),DSSTox2DMolFile,4.2620001,94-81-5,32.614307,1,0,0,1,3,0,6,0,28,2,5,15,11,43.691586,1.5604138,0,0,11,1,0,13,0,0,3,0,0,2.113832,-2.5014486,-0.53173572,0.55900961,2.5249875,-2.5071659,-0.47437209,0.69355339,2.5543718,-2.2769821,-0.30387437,0.74057192,2.7453508,17.505692,5,0.33333334,6,28,1,15,4,5,0.33333334,21,0,11.259149,9.2509747,6.8533711,7.5520415,7.0922241,5.0790644,3.5915873,4.4519253,0,0,0.87088329,10,0,-0.78893685,-0.40586746,0.027816467,2.28476,-0.8894453,-0.32400042,0.14023323,2.4130566,-0.51851982,-0.20071425,0.20445915,2.5458198,3.5207646,7.0488091,4.2225914,2.2743831,2.3321855,-2.6800079,0,4.4145141,5.856576,-0.99230635,4.8894877,14,1.0461448,2.9017467,13.066667,6.5540166,5.04,11.431333,5.6750226,4.3274555,4.3248715,3,1,1,0,2.822,-2.40955,5.9823852,0,1,6,1,1,5,0,0,0,0.82385015,-0.82385015,0.36602694,0.40139186,94.850967,12.978266,37.86697,0,0,0,14.708499,0,29.581947,13.566921,0,0,13.566921,2.503756,0.85985529,0.2696403,0.073173508,0.14014471,0.73035973,0.066971198,188.84508,59.219543,16.070677,30.779177,160.40471,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,219.62425,0,0,0,219.62425,0,5,0,1,0,0,0.60000002,2.89202,10.999887,7.7454643,23.862217,46.311485,3.185575,0,3.5006065,52.929554,37.736813,77.718086,5.8553801,23.862217,10.999887,25.385227,11.929609,0,90.666367,28.671722,72.474655,46.529999,0.56650949,4.9068904,3.1148229,7.4587693,219.62425,247.53143,2.503756,0,0,0,175.27815,14.708499,29.637598,228.67499,434,17,68 Clc1c(OCCCC(=O)O)ccc(Cl)c1,Butanoic acid 4-(2 4-dichlorophenoxy)- (9CI),DSSTox2DMolFile,4.1409998,94-82-6,31.03393,0,0,1,2,3,0,6,0,25,2,5,15,11,42.902954,1.7161182,0,0,10,2,0,10,0,0,3,0,0,2.113832,-2.4968998,-0.63007379,0.59349692,2.5242391,-2.5055017,-0.47577807,0.93400317,2.5512886,-2.2752371,-0.30406758,0.93754965,2.7427895,14.64607,5,0.33333334,6,25,1,15,4,5,0.33333334,18,0,11.259149,9.3848686,5.8533711,6.5520415,7.0922241,5.1460109,3.0915873,3.8745749,0,0,0.96410906,10,0,-0.78544432,-0.40890375,0.067908905,2.20767,-0.88927037,-0.32176679,0.2984271,2.3447676,-0.51814663,-0.20144972,0.32124698,2.470227,3.7750683,6.5651488,3.7386966,2.7628779,2.8211987,-3.1427302,0,4.6205864,5.8344855,-0.99232864,4.8882179,14,1.0460315,2.9034767,13.066667,6.5540166,5.04,12.611464,6.3087478,4.8407946,5.3041697,3,1,1,0,3.1159999,-2.9833701,5.9926496,0,1,6,1,1,5,0,0,0,0.90281814,-0.90281814,0.33401117,0.36499271,63.233978,9.0394926,46.325489,0,0,0,14.708499,0,59.163895,13.566921,0,0,13.566921,2.503756,0.86142308,0.39981049,0.072354928,0.13857692,0.60018951,0.066222005,191.32977,88.801491,16.070677,30.779177,133.30746,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,222.10895,0,0,0,222.10895,0,5,0,1,0,0,0,3.237,10.999887,7.7454643,23.862217,46.311485,0,0,7.0012131,52.929554,37.736813,83.540718,5.8826799,23.862217,10.999887,25.385227,12.244641,0,90.666367,28.671722,78.297287,46.529999,0.56650949,4.9068904,3.1148229,7.4587693,222.10895,247.91075,2.503756,0,0,0,177.76285,14.708499,29.637598,249.09299,434,17,68 O=Cc1c(O)cc(O)cc1,Benzaldehyde 2 4-dihydroxy-,DSSTox2DMolFile,4.0229998,95-01-2,18.726757,1,1,0,0,3,0,6,0,16,2,5,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.4095986,-2.1779351,-0.77429146,0.81763959,2.1873248,-2.0451949,-0.69943154,0.82592082,2.3831687,-1.8679298,-0.59932655,0.97936094,2.4956028,7.517242,1,0.1,6,16,1,10,0,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.736382,2.7096248,2.0267091,2.8745749,0,0,0.8750453,6,0,-0.76364082,-0.50901574,0.18589388,1.9927422,-0.77436393,-0.35037771,0.1667228,2.1644828,-0.42983195,-0.25595665,0.30771911,2.2820845,3.2175055,6.418951,2.3423915,1.0290101,0.87575698,-1.181428,0,4.3749938,3.6291013,-0.48908335,7.0227075,14,2.725625,0.39870152,8.1000004,3.4082839,1.9911112,5.5951948,2.2441437,1.2599444,1.2556422,3,2,1,0,1.252,-0.66709,3.5808024,0,1,6,1,1,1,0,0,0,0.66273737,-0.66273737,0.35642311,0.42712748,31.616989,18.017035,16.917038,0,22.058474,0,0,0,0,0,27.133842,0,13.566921,0,0.72449684,0.31475267,0.10491756,0.27550316,0.6852473,0.1705856,93.684906,40.700764,13.566921,35.625397,88.609535,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,129.3103,0,0,0,129.3103,0,3,1,1,0,0,0.80000001,0.91030002,50.770454,0,20.14522,0,27.047791,0,0,52.929554,0,10.486856,3.5159099,23.862217,50.770454,0,13.672431,0,52.929554,0,20.14522,57.529999,0.72192812,4.321928,2.2474968,6.3253284,129.3103,150.9339,13.566921,0,0,0,66.551064,22.058474,40.700764,138.12199,116,12,46 Cc1c(C)cccc1,Benzene 1 2-dimethyl-,DSSTox2DMolFile,3.8110001,95-47-6,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.3570278,-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,3.888,95-48-7,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3570278,-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 Fc1c(C)cccc1,Benzene 1-fluoro-2-methyl-,DSSTox2DMolFile,3.753,95-52-3,17.544552,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,0,7,0,1,7,0,0,0,0,0,2.3570278,-2.2550843,-0.57423383,0.61395741,2.2358894,-2.1265485,-0.44665194,0.74138552,2.3652923,-1.9838954,-0.42762432,0.76281708,2.5181947,8.8554487,0,0,6,15,0,8,1,0,0,9,0,5.9831276,4.6873655,4.309401,4.9831276,3.8045304,2.5163324,2.3273504,3.2271802,0,0,0.75910217,4,0,-0.74274653,-0.36822477,0.052851342,1.9700722,-0.61811006,-0.23288104,0.17591858,2.111167,-0.47895691,-0.19221079,0.1698747,2.2472072,0.40728036,2.0939038,2.0939038,2.1150818,2.1150818,-1.8623534,0,3.2036858,3.1415331,0,14,14,1,0,6.125,2.52,1.4876033,4.2474833,1.6411983,0.91606897,0.87137032,0,0,1,0,2.355,-1.84033,3.2436197,0,1,6,1,1,0,0,0,0,0.2067237,-0.2067237,0.6585651,0.98926806,63.233978,0,9.0208454,0,0,0,0,31.616989,0,0,0,11.908636,0,0,0.89714468,0.37593243,0.10285532,0.10285532,0.6240676,0,103.87181,43.525623,11.908636,11.908636,72.254822,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,115.78045,0,0,0,115.78045,0,3,0,1,0,0,0,2.13412,0,0,9.1210184,0,3.185575,0,0,70.572739,0,48.286129,3.1136999,0,14.960114,9.1210184,3.185575,0,70.572739,0,33.326015,0,0.8112781,4,1.8352377,5.6729054,115.78045,135.78542,0,0,0,0,115.78045,0,0,110.131,60,8,36 Clc1c(O)cccc1,Phenol 2-chloro-,DSSTox2DMolFile,4.0190001,95-57-8,16.875965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,1,0,0,2.3570278,-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 Cc1c(C)ccc(C)c1,Benzene 1 2 4-trimethyl-,DSSTox2DMolFile,4.1919999,95-63-6,23.841516,1,1,0,0,0,0,6,0,21,0,0,9,9,20.689791,0.98522812,0,0,9,0,0,12,0,0,0,0,0,2.4091668,-2.3811235,-0.11340901,0.14788273,2.3178284,-2.2268257,-0.0013898043,0.25513589,2.4722371,-2.0843425,0.015140991,0.32967031,2.6253617,13.118484,0,0,6,21,0,9,1,0,0,15,0,6.8533711,6.2320509,6.2320509,6.8533711,4.1983771,3.2380338,3.2380338,4.1983771,0,0,0.6482805,5,0,-0.76844335,-0.24381742,-0.11095063,2.1873498,-0.61429954,-0.12764038,-0.010532277,2.3403869,-0.485156,-0.082913406,0.025082381,2.477057,0,1.6490046,1.6490046,3.3377881,3.3377881,-3.7053883,0,3.0649538,3.9915121,0,14,14,1,0,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,0,0,1,0,3.3477001,-2.8066399,4.0661478,0,1,6,1,1,0,0,0,0,0.092400394,-0.092400394,0.33567151,0.28247765,88.225349,0,0,0,0,0,0,54.051102,0,0,0,0,0,0,1,0.37990195,0,0,0.62009805,0,142.27646,54.051102,0,0,88.225349,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,142.27646,0,0,0,142.27646,0,3,0,1,0,0,0,2.61186,0,0,0,0,9.5567245,0,0,52.929554,0,99.978043,4.0653,0,0,0,9.5567245,0,52.929554,0,99.978043,0,0.7642045,4.1699252,2.0374763,6.0213828,142.27646,166.74727,0,0,0,0,142.27646,0,0,120.195,84,10,42 Oc1cc(C)c(C)cc1,Phenol 3 4-dimethyl-,DSSTox2DMolFile,3.941,95-65-8,21.549931,1,1,0,0,1,0,6,0,19,1,2,9,8,23.491343,1.2363864,0,0,8,0,0,10,0,0,1,0,0,2.4091668,-2.3500779,-0.36774305,0.38985643,2.2976067,-2.1940281,-0.24914247,0.50653803,2.4654508,-2.0596478,-0.16498131,0.59088057,2.5993619,10.93207,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.6792645,5.2320509,5.8533711,4.1983771,2.9616406,2.7380338,3.621027,0,0,0.72174352,5,0,-0.76511896,-0.33152905,-0.066866569,2.1194348,-0.76176417,-0.21394767,0.040323325,2.2911768,-0.47906867,-0.13977395,0.11001561,2.4063084,0.86889207,3.3736031,1.5798736,2.3491609,2.3488796,-1.9136263,0,3.2519727,3.7423346,-0.0026756711,9.5714035,14,1.0186942,0.0015972786,7.1111112,2.7222223,1.704142,5.2900672,1.9397933,1.1641033,1.1401819,1,1,1,0,2.2290001,-1.97077,3.7931695,0,1,6,1,1,0,0,0,0,0.24181192,-0.24181192,0.53990513,0.78559023,90.433891,0,8.458519,0,0,0,0,20.225574,0,0,13.566921,0,0,0,1,0.2546823,0,0,0.7453177,0,132.68491,33.792496,0,0,98.89241,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,0,1,0,0,0,2.0090401,25.385227,0,0,0,6.37115,0,0,52.929554,0,71.895454,3.75808,0,25.385227,0,11.614578,0,52.929554,0,66.652031,20.23,0.7642045,4.1699252,2.0374763,6.0213828,132.68491,155.30031,0,0,0,0,119.11798,0,13.566921,122.167,84,10,42 Clc1c(Cl)ccc(C)c1,Toluene 3 4-dichloro- (8CI),DSSTox2DMolFile,4.743,95-75-0,20.680758,0,0,1,1,0,0,6,0,15,0,0,9,9,21.442099,1.4294733,0,0,7,2,0,6,0,0,0,0,0,2.4091668,-2.2641983,-0.60263574,0.58102572,2.2259941,-2.1036859,-0.21748032,0.90911674,2.4115214,-1.9759349,-0.2233125,0.9243409,2.5377812,7.3992419,0,0,6,15,0,9,1,0,0,9,0,6.8533711,6.4998379,4.2320509,4.8533711,4.1983771,3.3719273,2.2380338,3.0436769,0,0,0.92523909,5,0,-0.75583065,-0.38615435,0.0097237481,1.9676203,-0.60363674,-0.1268931,0.33640867,2.182699,-0.47868544,-0.093073651,0.34739062,2.2869959,0.51170301,0.9139064,0.9139064,3.7541614,3.7541614,-3.2371285,0,3.4930525,3.9494731,0,14,14,1,0,7.1111112,2.7222223,1.704142,7.4548569,2.872211,1.809127,2.3791022,0,0,1,0,3.4230001,-3.3273799,4.1230178,0,1,6,1,1,0,0,0,0,0.18703513,-0.18703513,0.36451948,0.43507853,61.02544,9.0394926,0,0,0,0,0,18.017035,59.163895,0,0,0,0,0,1,0.52416366,0,0,0.47583634,0,147.24586,77.180931,0,0,70.064934,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,147.24586,0,0,0,147.24586,0,3,0,1,0,0,0,3.30182,0,0,0,0,3.185575,0,7.0012131,52.929554,0,111.62331,4.1199002,0,0,0,10.186788,0,52.929554,0,111.62331,0,0.7642045,4.1699252,2.0374763,6.0213828,147.24586,167.50589,0,0,0,0,147.24586,0,0,161.03099,84,10,42 Clc1c(Cl)ccc(N)c1,Benzenamine 3 4-dichloro-,DSSTox2DMolFile,4.323,95-76-1,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4091668,-2.2010581,-0.63048345,0.63680255,2.1463821,-2.3224196,-0.34239471,0.96639222,2.3678286,-1.8466828,-0.33266592,0.97888774,2.5002615,5.6460352,0,0,6,14,0,9,1,0,0,8,0,6.8533711,6.077188,3.2320509,3.8533711,4.1983771,3.1606023,1.7380339,2.4663265,0,0,0.98833424,5,0,-0.81196928,-0.39184332,0.040191468,1.906173,-1.3342314,-0.136136,0.38567868,2.1344633,-0.4061524,-0.13494298,0.41157106,2.2458644,1.6183875,2.8750026,0.51761079,2.5425026,2.5425026,-2.5445032,0,3.7117977,3.8563895,0,14,14,1,0,7.1111112,2.7222223,1.704142,7.0133772,2.6796961,1.6744504,2.088191,1,2,1,0,2.4530001,-2.5743401,3.9566464,1,1,6,1,1,0,0,0,0,0.26306421,-0.26306421,0.26962081,0.38154137,47.425484,15.739044,0,0,0,0,0,0,59.163895,17.742489,0,0,0,0,1,0.54905319,0,0,0.45094678,0,140.07091,76.90638,0,0,63.164528,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.07091,0,0,0,140.07091,0,3,0,1,0,0,0,2.5755999,32.897186,0,0,0,0,0,7.0012131,52.929554,0,81.054039,4.08744,0,0,0,7.0012131,2.7567475,85.826744,0,78.297287,26.02,0.7642045,4.1699252,2.0374763,6.0213828,140.07091,158.83189,0,0,0,17.742489,122.32842,0,17.742489,162.019,84,10,42 Nc1c(C)ccc(N)c1,1 3-Benzenediamine 4-methyl-,DSSTox2DMolFile,1.9349999,95-80-7,21.187929,1,1,0,0,0,0,6,0,19,2,2,9,7,25.839857,1.3599925,0,0,7,0,0,10,0,2,0,0,0,2.4091668,-2.332016,-0.33505887,0.40079871,2.2579618,-2.3836191,-0.17753583,0.5607807,2.4239662,-2.009397,-0.1452086,0.58469623,2.5901039,9.6120701,0,0,6,19,0,9,1,0,0,13,0,6.8533711,5.3867512,4.2320509,4.8533711,4.1983771,2.8153841,2.2380338,3.0436769,0,0,0.75027812,5,0,-0.81537527,-0.31853107,-0.03607107,2.0943379,-1.3402529,-0.17091212,0.11460887,2.2546065,-0.47841305,-0.12663911,0.11593403,2.4079034,2.0673122,5.3362813,0.41617757,0.80206782,0.80206782,-1.1525674,0,3.547359,3.8113754,0,14,14,1,0,7.1111112,2.7222223,1.704142,4.6048775,1.651888,0.96948564,0.84519351,2,4,1,0,0.89499998,-0.98711002,3.7282121,1,1,6,1,1,0,0,0,0,0.21192533,-0.21192533,0.33529669,0.47513068,61.02544,13.399102,0,0,0,0,0,18.017035,0,35.484978,0,0,0,0,1,0.41822445,0,0,0.58177555,0,127.92655,53.502014,0,0,74.424538,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.92655,0,0,0,127.92655,0,3,0,1,0,0,0,1.15942,65.794373,0,0,0,3.185575,0,0,52.929554,0,38.839512,4.00038,0,0,0,3.185575,5.513495,118.72393,0,33.326015,52.040001,0.7642045,4.1699252,2.0374763,6.0213828,127.92655,149.39926,0,0,0,35.484978,92.441574,0,35.484978,122.171,84,10,42 Clc1c(Cl)cc(Cl)c(Cl)c1,Benzene 1 2 4 5-tetrachloro-,DSSTox2DMolFile,5.829,95-94-3,20.613586,0,0,1,1,0,0,6,0,12,0,0,10,10,17.509775,1.4591479,0,0,6,4,0,2,0,0,0,0,0,2.5164964,-2.0874438,-0.67888856,0.6534434,2.1292503,-1.8518021,-0.23428583,1.0611172,2.3922322,-1.7503579,-0.24221103,1.0521083,2.4767704,3.8664141,0,0,6,12,0,10,1,0,0,6,0,7.7236147,7.6902742,3.1547005,3.7236147,4.6090608,3.9224873,1.6547005,2.2996597,0,0,1.1450063,5,0,-0.68433368,-0.40894452,0.0078473017,1.843069,-0.48818061,-0.057908583,0.5280503,2.1357265,-0.36856961,-0.036409937,0.48715919,2.2022245,1.0822989,0.65522265,0.65522265,4.5268984,4.5268984,-4.1813288,0,3.8814645,4.3564911,0,14,14,1,0,8.1000004,2.9387755,1.75,11.139882,4.1908894,2.569701,4.6686015,0,0,1,0,4.3439999,-4.3220401,4.5028396,0,1,6,1,1,0,0,0,0,0.32534608,-0.32534608,0.21236297,0.25,31.616989,18.078985,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.70423245,0,0,0.29576755,0,168.02376,118.32779,0,0,49.695976,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.02376,0,0,0,168.02376,0,3,0,1,0,0,0,4.3002,0,0,0,0,0,0,14.002426,35.286369,0,156.59457,4.6482,0,0,0,14.002426,0,35.286369,0,156.59457,0,0.72192812,4.321928,2.1110144,6.3436699,168.02376,186.79199,0,0,0,0,168.02376,0,0,215.894,111,13,48 Clc1c(Cl)cc(O)c(Cl)c1,Phenol 2 4 5-trichloro-,DSSTox2DMolFile,5.2659998,95-95-4,19.902378,0,0,1,1,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,3,0,3,0,0,1,0,0,2.5164964,-2.1187823,-0.67402476,0.67889851,2.1454673,-1.9020923,-0.37941074,0.96372712,2.4143631,-1.7952222,-0.36091083,1.0321429,2.4779766,4.5396209,0,0,6,13,0,10,1,0,0,7,0,7.7236147,7.0035944,3.1547005,3.7236147,4.6090608,3.5791476,1.6547005,2.2996597,0,0,1.1112119,5,0,-0.75446445,-0.40749541,0.052447271,1.8802396,-0.76162618,-0.16083506,0.44715321,2.1603618,-0.42721307,-0.12960576,0.43089816,2.2161152,1.7039058,2.4876056,0.74286216,3.3872216,3.3961229,-3.2470238,0,3.8525221,4.1280766,-0.041308306,8.3656416,14,1.1877728,0.025149653,8.1000004,2.9387755,1.75,9.73248,3.6074834,2.1858258,3.5109761,1,1,1,0,3.444,-3.2258,4.2505817,0,1,6,1,1,0,0,0,0,0.43173108,-0.43173108,0.32947174,0.43785447,31.616989,13.559239,8.458519,0,0,0,0,0,88.745842,0,13.566921,0,0,0,1,0.65607178,0,0,0.34392822,0,155.94751,102.31276,0,0,53.634747,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.94751,0,0,0,155.94751,0,3,0,1,0,0,0,3.3524001,25.385227,0,0,0,0,0,10.50182,35.286369,0,122.68936,4.3136802,0,25.385227,0,15.745248,0,35.286369,0,117.44593,20.23,0.72192812,4.321928,2.1110144,6.3436699,155.94751,174.96573,0,0,0,0,142.38058,0,13.566921,197.448,111,13,48 O=C(OCC=C)C(=C)C,2-Propenoic acid 2-methyl- 2-propenyl ester,DSSTox2DMolFile,5.105,96-05-9,20.59193,1,1,0,0,1,0,0,0,19,0,1,9,6,25.839857,1.3599925,0,0,7,0,0,10,0,0,2,0,0,3.2099805,-2.3000231,-0.22646368,0.061009675,2.3087234,-2.327106,-0.10057469,0.123,2.3398874,-2.0404549,0.040570397,0.19864592,2.5699532,13.80607,3,0.375,0,18,3,8,2,4,0.5,15,0,7.276021,5.5151672,4.6986704,5.5689139,4.1807394,2.6169734,1.92005,2.6951406,0,0,0.74680591,6,0,-0.75464827,-0.34535563,-0.098990329,1.9470633,-0.84381431,-0.25144577,-0.037,1.9851751,-0.48080257,-0.13004124,-0.025002591,2.197691,2.4400954,3.9101844,3.9101844,1.4692538,1.4692538,-1.4350766,0,2.5494883,3.5435536,0,14,14,1,0,9,4.8395061,4.5,6.5890412,3.3854499,3.0102599,2.4785409,2,0,1,0,1.427,-1.0081199,3.6511841,0,1,0,1,0,3,0,0,0,0.55520272,-0.55520272,0.52601135,0.52841365,76.833931,0,0,22.058474,0,14.708499,0,29.408449,0,0,0,0,16.070677,0,0.80651766,0.28588834,0.10102259,0.19348234,0.71411169,0.092459746,128.30086,45.479126,16.070677,30.779177,113.60091,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.55555558,1.2917,0,7.7454643,34.862103,20.926258,0,3.185575,0,17.643185,0,97.527603,3.5969999,34.862103,0,0,3.185575,0,17.643185,28.671722,97.527603,26.299999,0.71696228,4,2.4438426,5.9714723,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,126.155,102,8,34 c1(C2OC2)ccccc1,Benzene (epoxyethyl)-,DSSTox2DMolFile,3.9949999,96-09-3,20.216345,1,1,0,0,1,0,6,0,17,0,1,9,8,21.486868,1.2639334,0,0,8,0,0,8,0,0,1,0,0,1.8387281,-2.2208226,-0.60535133,0.65748781,2.613889,-2.1075881,-0.49773353,0.76149511,2.6567726,-1.9411005,-0.46323234,0.80483174,2.8459811,10.661656,1,0.1,6,18,0,10,1,1,0.1,12,0,6.1044478,5.0794568,4.6712084,5.3973413,4.4663267,3.1319845,2.6076071,3.5580783,1,1,0.74285489,5,0,-0.75207573,-0.37662229,0.072520666,2.0805659,-0.75448447,-0.25118774,0.15556841,2.2092872,-0.44139436,-0.20395444,0.18081142,2.3554583,1.3474346,2.6836164,2.6836164,1.3340217,1.3340217,-1.5771683,0,3.0649524,3.5473933,0,14,14,1,0,5.7600002,2.3195267,0.99653977,4.2849545,1.6528417,0.68073857,0.78692794,1,0,1,0,1.765,-1.64992,3.6516273,1,1,9,1,2,1,0,0,0,0.35055521,-0.35055521,0.50349945,0.98792481,2.2085397,0,0,30.516994,0,0,0,79.042473,0,0,0,0,0,2.503756,0.97808945,0.71361661,0.021910541,0.021910541,0.28638339,0,111.76801,81.546227,2.503756,2.503756,32.725533,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,114.27176,0,0,0,114.27176,0,3,1,2,0,0,0,1.8534,0,0,10.999887,20.926258,3.185575,0,0,88.215919,6.4686494,0,3.5246,10.999887,0,0,9.6542244,0,88.215919,20.926258,0,12.53,0.80634952,4.321928,2.1538825,5.9945149,114.27176,150.8868,2.503756,0,0,0,111.76801,0,2.503756,120.15099,87,9,46 BrC(CBr)CO,1-Propanol 2 3-dibromo-,DSSTox2DMolFile,3.487,96-13-9,16.182758,1,1,0,0,1,0,0,0,12,1,2,6,5,20.754887,1.729574,0,2,3,0,0,6,0,0,1,0,0,2.7541847,-2.4580619,-0.26865962,0.29101872,2.482568,-2.5625124,-0.16436,0.58864462,2.4448173,-2.199481,-0.11406881,0.71829605,2.7698843,9.1392422,2,0.40000001,0,11,0,5,4,2,0.40000001,11,0,4.9915638,6.3666992,1.9915638,1.9915638,2.8080604,3.6553478,0.81649661,0.81649661,1,1,1.5746189,4,0,-0.79282773,-0.27797171,-0.0066165351,1.8291909,-0.91159648,-0.17872599,0.20304641,1.9015222,-0.50414336,-0.11702453,0.3483586,2.1415267,1.9553446,2.9713547,1.7700833,1.9639544,1.9639562,-1.5859182,0,0,2.9130702,-5.8188702e-006,12.235159,14,1.0000759,3.4690154e-006,6,3.2,3,13.006669,8.106842,8.8043766,17.573837,1,1,1,0,1.237,-1.57506,3.2331331,1,1,0,1,0,2,0,0,0,0.37719384,-0.37719384,0.51493537,0.58177096,0,15.852162,2.2522078,22.058474,0,0,0,0,87.249695,0,0,13.566921,0,0,0.90376669,0.71511561,0.096233316,0.096233316,0.28488436,0,127.41254,100.81662,13.566921,13.566921,40.162846,0,0.5,1,0,0,0,0,1,0,0,0,1,0,140.97946,0,0,0,140.97946,0,2,1,0,0,0,1,1.1371,25.385227,0,4.2803254,39.664192,0,0,0,0,0,91.908188,3.3594799,0,25.385227,0,4.2803254,0,0,39.664192,91.908188,20.23,0.85240519,3.321928,1.8256052,4.7600174,140.97946,134.53413,0,0,0,0,127.41254,0,13.566921,217.888,31,4,20 O=CC(CC)C,Butyraldehyde 2-methyl-,DSSTox2DMolFile,3.9360001,96-17-3,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.7952688,-2.5709813,-0.15412198,0.026912497,2.5533381,-2.4958479,-0.061020803,0.123,2.6445293,-2.33342,0.036130596,0.1057,2.7953646,11.89007,2,0.40000001,0,15,1,5,3,2,0.40000001,14,0,4.9915638,4.2700558,3.8618073,3.9915638,2.8080604,2.2617409,2.0260386,2.1009536,1,1,0.70608479,4,0,-0.77782232,-0.21624132,-0.1330875,2.0558715,-0.82884014,-0.1801146,-0.037,2.1341436,-0.52571237,-0.099398531,-0.054299999,2.2713513,1.6243422,2.3704646,2.3704646,1.2377118,1.2377118,-0.93863022,0,0.68982464,2.5446482,0,14,14,1,0,6,3.2,3,5.03652,2.57372,2.3101876,2.1604321,1,0,1,0,1.4579999,-0.54921001,2.6638284,0,1,0,1,0,2,0,0,0,0.28830999,-0.28830999,0.71778327,1,74.625397,2.2085397,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.68321532,0.12063847,0.12063847,0.31678471,0.87936151,0.19614623,76.833931,13.566921,13.566921,35.625397,98.89241,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.2314,0,0,44.007435,0,4.4107962,0,0,0,18.868406,66.652031,2.5518999,23.862217,0,4.4107962,0,0,18.868406,0,86.797249,17.07,0.85240519,3.321928,1.8256052,4.7600174,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,86.133995,31,4,20 ClC(CCl)CCl,Propane 1 2 3-trichloro-,DSSTox2DMolFile,3.408,96-18-4,15.153965,1,1,0,0,0,0,0,0,11,0,0,6,6,16.934332,1.5394847,0,0,3,3,0,5,0,0,0,0,0,2.7541847,-2.4223416,-0.067809202,0.044418029,2.4788847,-2.5125248,0.123,0.49354205,2.4431245,-2.176192,0.1057,0.42898861,2.7363613,6.7260351,2,0.40000001,0,10,0,5,4,2,0.40000001,10,0,4.9915638,5.3932443,1.9915638,1.9915638,2.8080604,3.0747178,0.81649661,0.81649661,0,0,1.1836689,4,0,-0.71370196,-0.22775199,-0.11558197,1.793182,-0.88322204,-0.037,0.30610055,1.8853635,-0.48246193,-0.054299999,0.27369973,2.0697775,1.0251529,1.8319997,1.8319997,2.3976815,2.3976815,-1.9509888,0,0,2.7468643,0,14,14,1,0,6,3.2,3,11.949418,7.3384929,7.8649406,14.615121,0,0,1,0,2.073,-1.88638,3.0189068,1,1,0,1,0,2,0,0,0,0.33697525,-0.33697525,0.33333334,0.33333334,0,0,40.759148,0,0,0,0,0,0,88.745842,0,0,0,0,1,0.68526965,0,0,0.31473035,0,129.50499,88.745842,0,0,40.759148,0,0.5,1,0,0,0,0,1,0,0,0,1,0,129.50499,0,0,0,129.50499,0,2,1,0,0,0,1,2.0713999,0,0,4.7258277,38.366875,0,0,0,0,0,117.44593,3.1080999,0,0,0,4.7258277,0,0,38.366875,117.44593,0,0.85240519,3.321928,1.8256052,4.7600174,129.50499,120.29716,0,0,0,0,129.50499,0,0,147.43199,31,4,20 O/N=C(/CC)\C,2-Butanone oxime,DSSTox2DMolFile,2.0139999,96-29-7,14.943137,1,1,0,0,2,0,0,0,15,1,3,6,3,22.074034,1.4716023,0,0,4,0,0,9,0,1,1,0,0,2.8556073,-2.4342468,-0.089917131,0.1553123,2.4160385,-2.3655083,-0.026782671,0.22627729,2.506983,-2.1793315,0.028317396,0.26365104,2.6847725,9.8388634,1,0.2,0,14,1,5,3,1,0.2,13,0,4.9915638,4.1015339,3.2071068,3.284457,2.8080604,1.984267,1.5606601,1.6927054,0,0,0.77694583,4,0,-0.76634526,-0.21474856,-0.080807209,1.9057891,-0.77749604,-0.1353399,0.0042943647,1.9887354,-0.50926787,-0.080635898,0.027512351,2.1547022,2.8620861,3.6882682,1.3743621,-0.12074814,0.19909191,-0.36217856,0,0.90663123,2.4513042,-0.00010168057,10.992718,14,1.0041454,4.7515016,6,3.2,3,5.03652,2.57372,2.3101876,2.1604321,2,1,1,0,0.81800002,0.046399999,2.5226345,0,1,1,1,0,1,0,0,0,0.16630423,-0.16630423,0.39961275,0.63234049,74.625397,6.6995511,0,0,0,0,0,0,16.965525,10.885262,0,0,0,0,1,0.25510052,0,0,0.74489945,0,109.17573,27.850786,0,0,81.324944,0,0.5,1,0,0,0,0,1,0,0,0,1,0,109.17573,0,0,0,109.17573,0,2,1,0,0,0,1,1.2465,0,2.7567475,25.604103,0,0,19.399862,0,0,18.868406,66.652031,2.60288,0,19.399862,25.604103,0,0,18.868406,2.7567475,66.652031,32.59,0.85240519,3.321928,1.8256052,4.7600174,109.17573,100.45745,10.885262,0,0,0,74.625397,6.6995511,27.850786,87.122002,31,4,20 OCCN(C(C)C)C(C)C,Ethanol 2-(bis(1-methylethyl)amino)-,DSSTox2DMolFile,2.859,96-80-0,28.651068,1,0,0,1,2,0,0,0,29,1,3,10,8,36.170826,1.2472699,0,0,8,0,0,19,0,1,1,0,0,3.7280023,-2.7432618,-0.025966091,0.052953001,2.6446767,-2.7985554,0.038059287,0.123,2.6312079,-2.4672558,0.1057,0.12062325,2.9135365,22.750933,4,0.44444445,0,28,0,9,5,4,0.44444445,28,0,8.1462641,7.4633412,6.5689139,6.5689139,4.591423,3.9582543,2.809401,2.809401,0,0,0.70741266,5,0,-0.85311753,-0.21042883,-0.107047,2.4745855,-0.96010119,-0.1647733,-0.037,2.4835713,-0.52472699,-0.067461058,-0.054299999,2.6991,3.5084691,3.1818728,2.0244753,-1.315094,1.0447578,-1.0336978,0,0,4.3169436,0.99693716,14,4.4874606,1.0210049,3.4508414,10,4.7603307,3.7024794,10,4.7603307,3.7024794,4.7603307,2,1,1,0,1.079,-0.59473002,4.3701534,0,1,0,1,0,4,0,0,0,0.49192682,-0.49192682,0.40522465,0.55508554,117.6338,13.399102,20.299505,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.92743325,0.072566755,0.072566755,0.072566755,0.92743325,0,173.39088,13.566921,13.566921,13.566921,173.39088,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,186.95781,0,0,0,186.95781,0,3,0,0,0,0,1,1.0975,25.385227,3.1243138,7.9639373,39.365837,0,0,0,0,0,133.30406,4.4063802,0,28.509541,0,7.9639373,0,0,39.365837,133.30406,23.469999,0.68007702,4.1699252,2.2506063,6.3353066,186.95781,178.24673,0,0,0,0,173.39088,0,13.566921,145.246,124,11,40 Clc1cc(Cc2c(O)ccc(Cl)c2)c(O)cc1,Phenol 2 2'-methylenebis(4-chloro-,DSSTox2DMolFile,5.9390001,97-23-4,35.511929,0,0,1,1,2,0,12,0,27,2,4,17,15,43.056965,1.5947024,0,0,13,2,0,10,0,0,2,0,0,1.9065025,-2.3515093,-0.65962362,0.670757,2.3433974,-2.2330482,-0.44098106,0.86604178,2.5000575,-2.0604215,-0.39238346,0.93546164,2.6420634,11.77207,2,0.11111111,12,28,0,18,2,2,0.11111111,16,0,12.413849,10.333423,7.1712084,8.4138489,8.0585508,5.7642817,4.1831746,5.7491498,0,0,0.90945566,8,0,-0.76621479,-0.41027403,0.082171939,2.3229697,-0.7623868,-0.24571845,0.25061685,2.5133371,-0.46609375,-0.17465039,0.34439436,2.625011,2.3408337,5.9340768,2.4975102,4.0068383,4.0069075,-4.1398587,0,6.919991,6.8167963,-0.0018296381,9.7368393,14,1.013451,0.0010917648,13.432098,5.7600002,3.4844444,11.894227,5.0592823,3.040837,3.5397794,2,2,1,0,4.592,-3.9324901,6.94491,0,1,12,1,2,2,0,0,0,0.54505771,-0.54505771,0.2334713,0.34909329,99.268044,24.847988,16.917038,0,0,0,0,0,59.163895,0,27.133842,0,0,0,1,0.37961301,0,0,0.62038696,0,227.33081,86.297737,0,0,141.03307,0,0.5,1,0,0,0,0,1,0,0,0,1,0,227.33081,0,0,0,227.33081,0,4,0,2,0,0,1,3.9953699,50.770454,0,0,0,6.37115,18.868406,7.0012131,105.85911,0,88.784142,6.9039602,0,50.770454,0,23.859219,0,124.72751,0,78.297287,40.459999,0.54234898,5.1699252,2.8829195,7.8828011,227.33081,284.8374,0,0,0,0,200.19696,0,27.133842,269.12698,520,24,86 O(C)c1c(O)ccc(CC=C)c1,Phenol 2-methoxy-4-(2-propenyl)-,DSSTox2DMolFile,3.835,97-53-0,27.205517,1,1,0,0,2,0,6,0,24,1,3,12,10,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.3629498,-2.347357,-0.66811198,0.66304916,2.3050158,-2.2656088,-0.57955158,0.75816625,2.465745,-2.0529282,-0.48084894,0.84289622,2.605382,15.034484,3,0.25,6,24,1,12,2,3,0.25,17,0,8.9746914,7.0790763,6.2236147,7.2675848,5.7743869,3.7440631,2.9080839,4.0816817,0,0,0.74923903,7,0,-0.78266943,-0.42134088,0.060798515,2.1943357,-0.88687927,-0.29095149,0.14751628,2.3640568,-0.48374134,-0.21811593,0.19314586,2.4786985,1.8114557,4.9234719,3.0162826,2.2876587,2.2872264,-2.1321657,0,4.1205664,4.7779989,-0.010347626,8.9806423,14,1.0592836,0.0062010284,10.083333,4.8888888,2.7777777,7.550344,3.5537989,1.9723505,2.2360337,2,1,1,0,2.5109999,-2.54492,4.8739901,0,1,6,1,1,3,0,0,0,0.55689532,-0.55689532,0.32544097,0.58470827,31.616989,15.808495,8.458519,44.116947,0,0,0,63.233978,0,0,13.566921,0,0,2.503756,0.98603636,0.44228765,0.013963624,0.013963624,0.55771238,0,176.80185,79.304657,2.503756,2.503756,100.00095,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,4,0,1,0,0,0.33333334,2.1292701,36.385113,0,0,0,3.185575,54.252274,0,70.572739,0,42.58765,4.8559799,0,36.385113,0,13.672431,0,89.441139,0,67.484665,29.459999,0.65002245,4.5849624,2.5908866,6.849225,179.3056,203.01665,2.503756,0,0,0,163.23492,0,16.070677,164.20399,204,15,54 O=Cc1occc1,2-Furancarboxaldehyde,DSSTox2DMolFile,3.569,98-01-1,13.071172,1,1,0,0,1,0,5,0,11,0,1,7,2,16.444107,1.4949188,0,0,5,0,0,4,0,0,2,0,0,2.2245159,-1.880765,-0.55313051,0.63349515,2.1250563,-1.9034224,-0.41472933,0.74705547,2.2068419,-1.6168914,-0.384069,0.82018435,2.3976107,7.2468281,1,0.14285715,5,11,1,7,0,1,0.14285715,5,0,5.112884,3.6258976,2.809401,3.4057775,3.4318516,1.9195457,1.2440169,1.8164966,0,0,0.83396989,4,0,-0.83361655,-0.37584865,0.090488829,1.7690831,-0.7728312,-0.24010199,0.19334105,1.8636295,-0.42842957,-0.19581357,0.24765262,2.0341566,1.923452,2.5820878,2.5820878,1.2779022,1.2779022,-1.2740477,0,3.2102644,2.5536747,0,14,14,1,0,5.1428571,2.34375,1.1851852,3.3841679,1.4141724,0.64669424,0.68368524,2,0,1,0,0.54799998,-1.14256,2.6230135,0,1,5,1,1,1,0,0,0,0.72679013,-0.72679013,0.37342119,0.61511219,31.616989,0,0,30.516994,0,22.058474,0,0,0,0,0,0,13.566921,2.503756,0.61970913,0.16028501,0.16028501,0.38029084,0.839715,0.22000584,62.133984,16.070677,16.070677,38.12915,84.192459,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,100.26314,0,0,0,100.26314,0,2,1,1,0,0,0.14285715,1.0921,0,0,20.14522,0,29.311037,9.5073462,0,55.192799,0,0,2.40955,33.369564,0,0,5.4488211,0,55.192799,0,20.14522,30.209999,0.86312056,3.8073549,1.8374848,5.2397637,100.26314,110.37928,13.566921,0,0,0,31.616989,55.079224,13.566921,96.084999,43,4,30 Oc1ccc(C(C)(C)C)cc1,Phenol 4-(1 1-dimethylethyl)-,DSSTox2DMolFile,4.4660001,98-54-4,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.4274511,-2.6309648,-0.40101704,0.43417245,2.5766876,-2.5351186,-0.33395192,0.50110185,2.6804564,-2.3690305,-0.23136774,0.60708785,2.844537,15.304898,0,0,6,25,0,11,2,1,0.090909094,19,0,8.4831276,7.2566147,6.809401,7.4831276,4.9990187,3.7949741,3.5713673,4.4216685,0,0,0.70759177,6,0,-0.79256314,-0.35499716,-0.072929956,2.3717692,-0.76183146,-0.26386139,0.00028513858,2.5125237,-0.5214991,-0.16894272,0.097023971,2.6349571,0.8684175,3.4622858,1.6671951,3.380959,3.3807154,-2.5802133,0,3.2519982,4.6511092,-0.0027045065,9.5667362,14,1.018868,0.0016145156,9.090909,3.1640625,2.5,7.1800485,2.4335182,1.8774369,1.5884343,1,1,1,0,3.0969999,-3.04251,4.6684632,0,1,6,1,1,1,0,0,0,0.21696216,-0.21696216,0.60318702,0.87551969,119.84234,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.26974532,0,0,0.73025465,0,175.69331,47.392448,0,0,128.30086,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,3,0,1,0,0,1,2.6896999,25.385227,0,0,0,3.185575,0,0,70.572739,0,105.22147,4.6806798,0,25.385227,0,8.4290028,0,70.572739,0,99.978043,20.23,0.68403846,4.4594316,2.3829169,6.5980496,175.69331,192.35526,0,0,0,0,162.12639,0,13.566921,150.22099,152,13,54 O=C(C)c1ccccc1,Ethanone 1-phenyl-,DSSTox2DMolFile,2.8699999,98-86-2,20.216345,1,1,0,0,1,0,6,0,17,0,1,9,7,21.486868,1.2639334,0,0,8,0,0,8,0,0,1,0,0,2.2906082,-2.2300248,-0.601749,0.65066278,2.2646141,-2.1924057,-0.49336636,0.75031418,2.3265405,-1.9522798,-0.45775002,0.79941022,2.5530393,9.7036562,1,0.11111111,6,17,1,9,1,1,0.11111111,10,0,6.6902347,5.2949996,4.8867512,5.6902347,4.3045306,2.8648078,2.6606836,3.7271802,0,0,0.72174352,5,0,-0.74829733,-0.3738502,0.072316848,2.0170665,-0.778036,-0.2492559,0.1553164,2.1304867,-0.46800235,-0.20418558,0.18075162,2.3116808,1.6835345,2.9770703,2.9770703,1.9787281,1.9787281,-1.9676123,0,3.9672287,3.6685419,0,14,14,1,0,7.1111112,3.2396693,2,4.6822257,2.0043066,1.163252,1.0427351,1,0,1,0,1.7589999,-1.69715,3.771338,0,1,6,1,1,1,0,0,0,0.29132611,-0.29132611,0.59551221,1,81.251015,29.408449,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.89775085,0.10224917,0.10224917,0.10224917,0.89775085,0,119.11798,13.566921,13.566921,13.566921,119.11798,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.68491,0,0,0,132.68491,0,3,1,1,0,0,0.66666669,1.8892,0,5.6876111,0,0,27.047791,0,0,88.215919,0,33.326015,3.64465,23.862217,0,0,3.185575,0,88.215919,5.6876111,33.326015,17.07,0.7642045,4.1699252,2.1498685,6.0047355,132.68491,155.30031,13.566921,0,0,0,110.65946,8.458519,13.566921,120.15099,88,9,40 ClC(=O)c1ccccc1,Benzoyl chloride,DSSTox2DMolFile,3.608,98-88-4,18.635965,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,1,0,5,0,0,1,0,0,2.2906082,-2.1515872,-0.60368836,0.65882355,2.1480143,-2.0315175,-0.49620786,0.76591986,2.2744679,-1.8281908,-0.46180683,0.80956966,2.4753056,6.8440351,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,5.4288931,3.8867514,4.6902347,4.3045306,2.9317544,2.1606836,3.1498299,0,0,0.87056345,5,0,-0.74696285,-0.37382182,0.073021799,1.9138008,-0.74211657,-0.24933116,0.16994418,2.0526557,-0.40177128,-0.20417254,0.21255732,2.2261515,1.9403222,1.920786,1.920786,2.6593761,2.6593761,-2.5760725,0,4.2444181,3.6560004,0,14,14,1,0,7.1111112,3.2396693,2,5.6256604,2.478045,1.4803042,1.54896,1,0,1,0,2.483,-2.51103,3.802563,1,1,6,1,1,1,0,0,0,0.3121852,-0.3121852,0.81218803,0.8774932,79.042473,2.2085397,0,0,0,10.769726,0,29.581947,0,0,0,0,13.566921,0,0.81995475,0.31922019,0.10036961,0.18004526,0.68077981,0.079675652,110.83296,43.148869,13.566921,24.336647,92.020737,10.769726,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,1,1,0,0,0.77777779,2.0655999,0,6.0026426,0,0,27.047791,0,0,88.215919,0,39.148643,3.66255,23.862217,0,0,3.185575,0,88.215919,6.0026426,39.148643,17.07,0.7642045,4.1699252,2.1498685,6.0047355,135.1696,155.67963,13.566921,0,0,0,110.83296,10.769726,13.566921,140.569,88,9,40 O=[N+]([O-])c1ccccc1,Benzene nitro-,DSSTox2DMolFile,3.0179999,98-95-3,16.597965,1,1,0,0,0,0,6,0,14,0,0,9,7,24.183554,1.7273967,0,0,6,0,0,5,0,1,2,0,0,2.2906082,-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,3.6429999,99-08-1,19.691551,1,1,0,0,0,0,6,0,17,0,0,10,8,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3725212,-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-])cc([N+](=O)[O-])c1,Benzene 1 3 5-trinitro-,DSSTox2DMolFile,5.316,99-35-4,20.672379,1,1,0,0,0,0,6,0,18,0,0,15,9,34.529324,1.9182959,0,0,6,0,0,3,0,3,6,0,0,2.6709969,-2.0643468,-0.52230382,0.41608387,2.3440647,-2.0568533,-0.30755565,0.5246042,2.4070988,-1.9087811,-0.14676787,0.66048968,2.4977276,7.0476208,3,0.2,6,18,3,15,0,3,0.2,9,0,11.585422,7.0231814,3.2320509,3.8533711,6.9135914,3.4983163,1.7320508,2.4494898,0,0,1.0957499,6,0,-0.67766094,-0.44246733,0.05459749,2.1816263,-0.81282771,-0.22169332,0.14233923,2.2482657,-0.49550107,-0.091718107,0.30183303,2.3564849,8.4085608,4.0331278,4.0331278,2.198076,2.198076,-3.087745,0,6.6194911,4.6725087,0,14,14,1,0,13.066667,5.3650794,3.5,8.7319469,3.4702222,2.203625,2.0201197,9,0,1,0,1.822,-3.7555699,4.1953273,1,1,6,1,1,3,1,0,0,1.54976,-1.54976,0.193809,0.16666667,0,12.084102,0,47.425484,0,0,20.098654,0,0,0,0,0,101.79314,0,0.32805476,0.56114864,0.56114864,0.67194527,0.43885133,0.11079659,59.509586,101.79314,101.79314,121.8918,79.608238,20.098654,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,181.40138,0,0,0,181.40138,0,4,1,1,0,0,1,1.4112,0,21.256849,0,152.80502,0,0,0,52.929554,0,8.2702427,4.6405201,21.256849,0,152.80502,0,8.2702427,52.929554,0,0,137.46001,0.56650949,4.9068904,2.5597928,7.5440364,181.40138,191.7235,0,0,0,0,79.608238,101.79314,0,213.105,354,21,72 O=[N+]([O-])c1cc(C)c(N)cc1,Benzenamine 2-methyl-4-nitro-,DSSTox2DMolFile,3.244,99-52-5,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4406667,-2.297869,-0.33394685,0.40326235,2.2949736,-2.3474145,-0.18311915,0.55279142,2.4325042,-2.0092425,-0.1455095,0.58639979,2.5793803,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1090608,3.1154642,2.2380338,3.0436769,0,0,0.86592633,6,0,-0.81152087,-0.41832948,-0.036071606,2.1395693,-1.3344437,-0.18179137,0.1083343,2.2687495,-0.49239391,-0.12764175,0.1767,2.4055991,3.8764086,5.2018991,2.1907222,1.3101524,1.3101524,-1.833329,0,4.5085559,4.1307993,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-2.0564599,4.0223117,1,1,6,1,1,1,0,0,0,0.62001115,-0.62001115,0.46416163,0.41660178,45.216946,42.344574,0,0,0,6.6995511,0,2.2085397,0,17.742489,0,0,33.931049,0,0.72573417,0.3637163,0.22904231,0.2742658,0.6362837,0.045223497,107.51255,53.882076,33.931049,40.6306,94.26107,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,1,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.3710012,6.6055841,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,152,14,52 O=[N+]([O-])c1cc(C=O)ccc1,Benzaldehyde 3-nitro-,DougDB3DMolFile,4.4159999,99-61-6,19.159966,1,1,0,0,1,0,6,0,16,0,1,11,7,27.983988,1.7489992,0,0,7,0,0,5,0,1,3,0,0,2.3757949,-2.1291871,-0.57563227,0.64758551,2.2296598,-2.0686951,-0.47815275,0.74175584,2.3234987,-1.8682568,-0.44451159,0.78809631,2.4892666,7.6800351,2,0.18181819,6,16,2,11,0,2,0.18181819,8,0,8.2675848,5.5587096,3.8867514,4.6902347,5.236382,2.9344997,2.1100423,3.0412414,0,0,0.89277524,6,0,-0.71706945,-0.41832939,0.074446775,2.0349057,-0.80962533,-0.24289913,0.15286137,2.1295252,-0.491164,-0.19899826,0.1774289,2.2918062,4.4914002,3.8013663,3.8013663,1.8418425,1.8418425,-2.2122862,0,5.1519265,3.8955209,0,14,14,1,0,9.090909,4.1326532,2.5,5.8284721,2.5151832,1.451106,1.3326977,4,0,1,0,1.8049999,-2.1812201,3.8513179,1,1,6,1,1,2,0,0,0,0.79973716,-0.79973716,0.36029103,0.35404372,33.825527,35.645023,0,0,22.058474,6.6995511,0,0,0,0,0,0,47.497971,0,0.47671857,0.32593903,0.32593903,0.5232814,0.674061,0.1973424,69.470551,47.497971,47.497971,76.255997,98.228577,28.758026,0.5,1,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0.81818181,1.4073,0,7.0856161,20.14522,50.935009,27.047791,0,0,70.572739,0,2.7567475,3.8483901,30.947832,0,50.935009,3.185575,2.7567475,70.572739,0,20.14522,62.889999,0.68403846,4.4594316,2.4086046,6.6027679,145.72655,163.62573,13.566921,0,0,0,76.170105,55.989521,13.566921,151.121,156,13,50 O=[N+]([O-])c1cc([N+](=O)[O-])ccc1,Benzene 1 3-dinitro-,DSSTox2DMolFile,4.1220002,99-65-0,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.4419808,-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 N(C)(C)c1ccc(C)cc1,Benzenamine N N 4-trimethyl-,DSSTox2DMolFile,3.415,99-97-8,25.608309,1,1,0,0,0,0,6,0,23,0,0,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.3010066,-2.475919,-0.32345265,0.29582694,2.3511503,-2.5375621,-0.26152849,0.39973247,2.4346867,-2.1495099,-0.12860988,0.507954,2.679013,16.19169,1,0.1,6,23,0,10,2,1,0.1,17,0,7.5604777,6.7566147,6.309401,6.9831276,4.6983771,3.4394011,2.3213673,3.2103434,0,0,0.6720224,6,0,-0.84313387,-0.32073307,-0.095681027,2.1978521,-0.98071635,-0.20363286,0.041163184,2.3304946,-0.48316219,-0.11864509,0.079837643,2.4984045,1.1153573,2.398982,2.398982,2.4868531,2.4868531,-2.2252541,0,3.3094459,4.3562713,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.8646264,2.367486,1.5341843,1.388442,1,0,1,0,2.119,-1.7862099,4.4009166,0,1,6,1,1,1,0,0,0,0.27770022,-0.27770022,0.33918682,0.89797479,67.724991,67.79892,0,0,0,0,0,33.825527,0,0,0,0,0,0,1,0.19973806,0,0,0.80026191,0,169.34944,33.825527,0,0,135.52391,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.34944,0,0,0,169.34944,0,3,0,1,0,0,0.2,2.0610199,3.1243138,0,0,0,3.185575,65.794373,0,70.572739,0,36.082764,4.5506001,0,0,3.1243138,3.185575,2.7567475,70.572739,0,99.120392,3.24,0.72192812,4.321928,2.3442218,6.3056221,169.34944,181.69931,0,0,0,0,169.34944,0,0,135.20999,120,11,46 O=[N+]([O-])c1ccc(C)cc1,Benzene 1-methyl-4-nitro-,DSSTox2DMolFile,3.4400001,99-99-0,19.691551,1,1,0,0,0,0,6,0,17,0,0,10,8,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3101141,-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 O=[N+]([O-])c1ccc([N+](=O)[O-])cc1,Benzene 1 4-dinitro-,DSSTox2DMolFile,5.3899999,100-25-4,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.3313606,-2.0875547,-0.61794138,0.72624457,2.2655256,-2.0335915,-0.53807992,0.80591482,2.3630364,-1.8842336,-0.49986199,0.85431087,2.4699974,6.8848281,2,0.16666667,6,16,2,12,0,2,0.16666667,8,0,9.1378279,5.8368216,3.309401,3.9831276,5.6090608,2.9988775,1.8213673,2.6329932,0,0,0.99518037,7,0,-0.67589551,-0.41832957,0.096510664,2.0644827,-0.81049097,-0.26386139,0.16445385,2.1626878,-0.49533585,-0.21605732,0.19305076,2.2779021,5.7406435,3.6964016,3.6964016,1.8786066,1.8786066,-2.4400675,0,5.438344,3.9916205,0,14,14,1,0,10.083333,4.296875,2.7777777,6.6615434,2.7178416,1.6972353,1.5087517,6,0,1,0,1.776,-2.9653399,3.7676835,1,1,6,1,1,2,0,0,0,1.0331905,-1.0331905,0.27917746,0.25,0,71.290047,0,0,0,13.399102,0,0,0,0,0,0,67.862099,0,0.46731868,0.44484788,0.44484788,0.53268135,0.55515212,0.087833449,71.290047,67.862099,67.862099,81.2612,84.689148,13.399102,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,152.55124,0,0,0,152.55124,0,4,0,1,0,0,1,1.503,0,14.171232,0,101.87002,0,0,0,70.572739,0,5.513495,3.97508,14.171232,0,101.87002,0,5.513495,70.572739,0,0,91.639999,0.65002245,4.5849624,2.6133058,6.8320513,152.55124,164.87062,0,0,0,0,84.689148,67.862099,0,168.108,206,15,56 C(C)c1ccccc1,Benzene ethyl-,DSSTox2DMolFile,3.947,100-41-4,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.1889248,-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,3.786,100-42-5,19.414345,1,1,0,0,0,0,6,0,16,0,0,8,8,16,1,0,0,8,0,0,8,0,0,0,0,0,2.199559,-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 ClCc1ccccc1,Benzene (chloromethyl)-,DSSTox2DMolFile,4.4029999,100-44-7,19.167551,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,0,7,1,0,7,0,0,0,0,0,2.1889248,-2.2593451,-0.56282878,0.62086058,2.2336905,-2.0652173,-0.4577623,0.72592562,2.4434574,-1.9526559,-0.42736298,0.76544625,2.5455,8.0724487,1,0.125,6,15,0,8,2,1,0.125,9,0,5.8199911,5.2277517,4.0938582,4.8199911,3.9318516,3.0660207,2.2642369,3.2247448,0,0,0.80437899,5,0,-0.755063,-0.35734224,0.065738261,1.957469,-0.55915993,-0.23532219,0.21210356,2.1525915,-0.44027984,-0.19206803,0.21633457,2.2665823,0.35068557,1.8192109,1.8192109,2.5670011,2.5670011,-2.2419641,0,3.0649533,3.4873664,0,14,14,1,0,6.125,3.1111112,1.8,5.345221,2.6551583,1.5063654,1.7740511,0,0,1,0,2.632,-2.1237199,3.698925,1,1,6,1,1,1,0,0,0,0.12111761,-0.12111761,1,0.89607978,0,0,18.119701,0,0,0,0,81.251015,0,29.581947,0,0,0,0,1,0.85948563,0,0,0.14051436,0,128.95267,110.83296,0,0,18.119701,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.95267,0,0,0,128.95267,0,3,1,1,0,0,1,2.6918001,0,0,0,0,3.185575,0,0,88.215919,0,58.332081,3.6204,0,0,0,3.185575,0,107.39936,0,39.148643,0,0.8112781,4,2.0596514,5.6422834,128.95267,148.59911,0,0,0,0,128.95267,0,0,126.586,64,7,34 N(C)c1ccccc1,Benzenamine N-methyl-,DSSTox2DMolFile,3.03,100-61-8,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-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 O/N=C/1\CCCCC\1,Cyclohexanone oxime,DSSTox2DMolFile,2.7360001,100-64-1,19.796722,1,1,0,0,2,0,0,0,19,1,3,8,5,27.1471,1.4287947,0,0,6,0,0,11,0,1,1,0,0,2.1526299,-2.6968858,-0.29906189,0.38485774,2.6605399,-2.5805624,-0.29486838,0.4242062,2.7890797,-2.4404974,-0.1179705,0.55189329,2.9242032,12.025277,0,0,0,19,1,8,0,0,0,18,0,5.8199911,4.9299612,4.0355339,4.112884,3.9318516,3.1307135,2.7071068,2.8164966,0,0,0.78809106,5,0,-0.78427857,-0.35285378,0.0057097082,2.2751,-0.77766538,-0.2776233,0.083475903,2.3856261,-0.52339268,-0.13125032,0.17624539,2.5147102,2.858897,3.7997127,1.4800062,0.14131206,0.43641716,-0.74957949,0,0.90667868,3.1902518,-0.00011418316,10.942348,14,1.0043575,4.7308192,6.125,3.1111112,1.8,5.4008284,2.6874444,1.52703,1.8143032,2,1,1,0,1.2410001,-0.56854999,3.2720456,0,1,7,1,1,2,0,0,0,0.16631564,-0.16631564,0.39729339,0.63236493,79.042473,6.6995511,0,0,0,0,0,0,16.965525,10.885262,0,0,0,0,1,0.24518089,0,0,0.7548191,0,113.59281,27.850786,0,0,85.742027,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,113.59281,0,0,0,113.59281,0,3,1,1,0,0,1,1.7807,0,2.7567475,25.604103,0,0,19.399862,0,0,94.342026,0,3.3148799,0,19.399862,25.604103,0,0,94.342026,2.7567475,0,32.59,0.8112781,4,2.0596514,5.6422834,113.59281,129.51802,10.885262,0,0,0,79.042473,6.6995511,27.850786,113.16,64,7,34 N#Cc1ncccc1,Picolinonitrile (8CI),DSSTox2DMolFile,2.1570001,100-70-9,15.427172,1,1,0,0,2,0,6,0,12,0,2,8,5,17.509775,1.4591479,0,0,6,0,0,4,0,2,0,0,0,2.2032294,-2.0716598,-0.60230207,0.66073883,2.0624316,-1.9707052,-0.52082789,0.73998821,2.1773365,-1.7692569,-0.44514814,0.81702268,2.3624179,6.352828,0,0,6,12,0,8,0,1,0.125,5,1,5.8199911,4.2038283,3.309401,4.112884,3.9318516,2.2440877,1.5386752,2.3164966,0,0,0.75010639,5,0,-0.73040527,-0.40402207,0.10578287,1.7867502,-0.73005033,-0.31694126,0.17972185,1.8841158,-0.40313107,-0.19688497,0.24984375,2.0746846,3.626287,2.208221,2.208221,1.3522408,1.3522415,-1.7631867,0,4.3346715,3.1230421,1.7933739e-006,14,12.746328,1.0000255,1.0691473e-006,6.125,3.1111112,1.8,3.4012969,1.5544815,0.81733,0.66090661,2,0,1,0,0.29499999,-0.63059002,3.1759603,0,1,6,1,1,1,0,0,0,0.42278299,-0.42278299,0.35279325,0.55235004,47.425484,20.299505,26.999058,0,0,0,0,0,0,0,17.742489,5.6825762,0,0,0.95190334,0.19826697,0.048096646,0.048096646,0.80173302,0,112.46654,23.425066,5.6825762,5.6825762,94.724045,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.14912,0,0,0,118.14912,0,3,0,1,0,0,0.625,0.95328403,0,16.78553,0,47.661102,2.7567475,0,0,70.143913,0,0,2.8952,0,47.844887,0,19.358494,0,70.143913,0,0,36.68,0.8112781,4,2.0596514,5.6422834,118.14912,133.42107,23.425066,0,0,0,74.424538,20.299505,23.425066,104.112,64,7,34 C(C)c1ncccc1,Pyridine 2-ethyl-,DSSTox2DMolFile,2.4130001,100-71-0,19.421137,1,1,0,0,1,0,6,0,17,0,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-2.394371,-0.48519057,0.52402365,2.3646941,-2.31445,-0.40907499,0.60100865,2.4526045,-2.1508598,-0.33585885,0.67613935,2.615983,11.158863,1,0.125,6,17,0,8,2,1,0.125,11,0,5.8199911,4.9637213,4.5165076,5.112884,3.9318516,2.831141,2.3493352,3.0236034,0,0,0.69027025,5,0,-0.76279461,-0.336252,0.023218453,2.0162013,-0.73733592,-0.24312989,0.09221708,2.1215594,-0.51294929,-0.17283294,0.13923821,2.28491,2.1218445,2.1712055,2.1712055,1.4468964,1.5227244,-1.6211139,0,3.0630124,3.4144111,0.16250357,14,7.7121201,1.5586158,0.10572282,6.125,3.1111112,1.8,4.2847099,2.0472128,1.1215943,1.096464,1,0,1,0,1.7498,-0.6419,3.5174661,0,1,6,1,1,1,0,0,0,0.2481503,-0.2481503,0.3967196,1,92.642426,26.999058,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95465696,0.045343056,0.045343056,0.045343056,0.95465696,0,119.64149,5.6825762,5.6825762,5.6825762,119.64149,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.32406,0,0,0,125.32406,0,3,0,1,0,0,0.625,1.64397,0,16.78553,0,0,2.7567475,18.868406,0,70.143913,0,33.326015,3.3615,0,16.78553,0,2.7567475,0,89.012314,0,33.326015,12.89,0.8112781,4,2.0596514,5.6422834,125.32406,142.09508,5.6825762,0,0,0,119.64149,0,5.6825762,107.156,64,7,34 OCC1OC(C)(C)OC1,1 3-Dioxolane-4-methanol 2 2-dimethyl-,DSSTox2DMolFile,0.898,100-79-8,20.967516,1,1,0,0,3,0,0,0,21,1,4,9,5,28.954453,1.3787835,0,0,6,0,0,12,0,0,3,0,0,2.3771982,-2.5075676,-0.28959164,0.27614081,2.695112,-2.6196988,-0.17316221,0.2734831,2.6199355,-2.2951763,-0.066199802,0.34436747,2.9035277,16.950483,1,0.11111111,0,21,0,9,2,1,0.11111111,21,0,6.9057775,5.7552738,4.4915638,4.4915638,4.1389585,3.0653501,1.8164966,1.8164966,1,1,0.86024642,5,0,-0.79403973,-0.34197828,-0.049578484,2.30759,-0.92758352,-0.28682268,-0.024840359,2.2711489,-0.5302555,-0.14925359,0.029558562,2.5005147,3.981554,5.0935516,3.7947545,-0.39737254,-0.39737254,-0.10509425,0,0,3.2666054,0,14,14,1,0,7.1111112,2.3195267,1.704142,7.1111112,2.3195267,1.704142,1.8327124,3,1,1,0,0.68400002,-0.53250003,3.2616806,0,1,5,1,1,2,0,0,0,0.88076699,-0.88076699,0.24306624,0.37653148,0,58.816898,0,31.625538,22.058474,0,0,0,0,0,0,13.566921,0,5.0075121,0.69000345,0.14170806,0.14170806,0.30999658,0.85829192,0.16828851,90.442436,18.574432,18.574432,40.632908,112.50091,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.07535,0,0,0,131.07535,0,3,1,1,0,0,1,0.1302,25.385227,0,28.468426,41.852516,0,0,0,0,0,66.652031,3.1989801,21.999775,25.385227,0,6.4686494,0,0,41.852516,66.652031,38.689999,0.7642045,4.1699252,2.0967295,6.006351,131.07535,139.56815,5.0075121,0,0,0,111.39236,1.1085443,18.574432,132.159,85,8,44 N12CN3CN(C1)CN(C2)C3,1 3 5 7-Tetraazatricyclo(3.3.1.13 7)decane,DSSTox2DMolFile,0.449,100-97-0,22.961515,0,0,1,1,4,0,0,0,22,0,4,10,0,31.578171,1.4353714,0,0,6,0,0,12,0,4,0,0,0,1.8973666,-2.8976932,-0.10098691,0.059652064,2.7711389,-3.0403183,-0.099122703,0.123,2.6295326,-2.60936,0.1057,0.14484985,3.0489883,21.038485,0,0,0,24,0,12,0,0,0,24,0,6.5520415,6.0314951,4.2426405,4.2426405,4.8989797,3.7947333,0,0,0,0,0.82649684,4,0,-0.81690574,-0.33277407,-0.10034794,2.5379851,-0.96768528,-0.36740929,-0.037,2.4320705,-0.50432539,-0.11774676,-0.054299999,2.7768419,8.4702835,3.1128874,3.1128874,-2.5332277,-1.8695767,0.052314419,0,0,3.7143781,0.78809232,14,6.4295697,1.676106,0.92501193,5.625,1.7777778,0.77777779,5.625,1.7777778,0.77777779,1,4,0,1,0,-0.59799999,2.1383801,3.5576067,0,1,12,1,3,0,0,0,0,0.92131096,-0.92131096,0.16666667,0.25,0,0,0,148.7431,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,148.7431,0,0,0,148.7431,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,148.7431,0,0,0,148.7431,0,3,1,3,0,0,1,-1.0197999,0,12.497255,0,108.06451,0,0,0,0,0,0,3.6558001,0,12.497255,0,0,0,0,108.06451,0,12.96,0.79504025,4.5849624,1.8062389,6.3656015,148.7431,154.98425,0,0,0,0,0,148.7431,0,140.19,96,12,60 Clc1c(Cl)ccc(NC(=O)Nc2ccc(Cl)cc2)c1,Urea N-(4-chlorophenyl)-N'-(3 4-dichlorophenyl)-,DSSTox2DMolFile,6.5349998,101-20-2,38.423138,0,0,2,2,1,0,12,0,28,2,3,19,15,51.216007,1.8291432,0,0,13,3,0,9,0,2,1,0,0,1.6860517,-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 O(c1ccccc1)c1ccccc1,Benzene 1 1'-oxybis-,DSSTox2DMolFile,4.6290002,101-84-8,28.58993,0,0,1,1,0,0,12,0,23,0,0,13,12,27.803095,1.2088301,0,0,12,0,0,10,0,0,1,0,0,1.7073818,-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,4.0819998,102-08-9,35.981518,0,0,1,1,1,0,12,0,28,2,3,16,12,41.480671,1.4814526,0,0,13,0,0,12,0,2,0,0,1,1.6495332,-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)c1cc(C)ccc1,Benzenamine N-ethyl-3-methyl-,DSSTox2DMolFile,3.4360001,102-27-2,25.608309,1,1,0,0,0,0,6,0,23,1,1,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.2235026,-2.4743178,-0.38253522,0.44922516,2.3799732,-2.496875,-0.27741238,0.57717133,2.4515531,-2.1805336,-0.26094744,0.59593278,2.6794908,14.871691,2,0.2,6,23,0,10,2,2,0.2,17,0,7.3973413,6.5165076,6.0165076,6.6902347,4.8256984,3.6320274,3.0284741,3.9174502,0,0,0.68158519,6,0,-0.83136219,-0.31361511,0.007682384,2.1837029,-0.98122531,-0.19132325,0.11612836,2.3268168,-0.5071789,-0.1509195,0.11530203,2.4805357,1.0636618,2.8696885,1.701604,2.3780396,2.3780396,-2.1475961,0,3.3093913,4.3562636,0,14,14,1,0,8.1000004,4,2.6508875,5.8646264,2.7785077,1.7792907,1.629491,1,1,1,0,2.2290001,-1.98247,4.42204,0,1,6,1,1,2,0,0,0,0.21791215,-0.21791215,0.43225461,0.88505161,106.24239,26.999058,0,0,0,0,0,18.017035,0,0,5.6825762,0,0,0,1,0.15100963,0,0,0.84899038,0,156.94106,23.69961,0,0,133.24144,0,0.5,1,0,0,0,0,1,0,0,0,1,0,156.94106,0,0,0,156.94106,0,3,0,1,0,0,0.2,2.42682,0,18.01075,0,18.439579,3.185575,0,0,70.572739,0,69.408775,4.5342698,0,0,0,3.185575,20.767498,70.572739,18.439579,66.652031,12.03,0.72192812,4.321928,2.4005287,6.3009143,156.94106,179.15002,0,0,0,5.6825762,151.25847,0,5.6825762,135.20999,124,10,44 OCCN(CCO)CCO,Ethanol 2 2' 2''-nitrilotris-,DSSTox2DMolFile,1.102,102-71-6,24.067896,0,0,1,2,4,0,0,0,25,3,7,10,6,37.228382,1.4891354,0,0,6,0,0,15,0,1,3,0,0,3.2950821,-2.6644523,-0.71243757,0.76894522,2.5885866,-2.7964797,-0.82795662,0.58252585,2.4570432,-2.3996332,-0.59645456,0.85582459,2.8413413,18.378105,6,0.66666669,0,24,0,9,6,6,0.66666669,24,0,7.8199911,6.0314951,4.2426405,4.2426405,4.846065,3.3973665,1.5,1.5,0,0,0.86300319,6,0,-0.8437984,-0.41955104,0.20715921,2.2997561,-0.96824735,-0.54266286,-0.0014731194,2.2050788,-0.52067935,-0.28077897,0.25105235,2.5143125,6.0393066,6.8074541,3.3088026,-1.6624602,-0.73450106,0.37343818,0,0,3.7683666,0.88303846,14,6.1220632,1.4345152,1.2793161,10,7.1111112,5.5308642,10,7.1111112,5.5308642,7.1111112,4,3,1,0,-1.915,1.11919,3.8303118,0,1,0,1,0,6,0,0,0,0.92261958,-0.92261958,0.21606252,0.28833503,0,0,60.898518,66.175423,0,0,0,0,0,0,0,40.700764,0,0,0.7574082,0.24259177,0.24259177,0.24259177,0.7574082,0,127.07394,40.700764,40.700764,40.700764,127.07394,0,0.5,1,0,0,0,0,1,0,0,0,1,0,167.7747,0,0,0,167.7747,0,3,0,0,0,0,1,-1.7347,76.155678,3.1243138,0,118.09751,0,0,0,0,0,0,3.7697401,0,79.279991,0,0,0,0,118.09751,0,63.93,0.68007702,4.1699252,2.5055873,6.3043132,167.7747,155.35284,0,0,0,0,127.07394,0,40.700764,149.19,138,9,36 OC(CCc1ccccc1)(C)C,1-Propanol 1 1-dimethyl-3-phenyl- (8CI),DSSTox2DMolFile,3.3929999,103-05-9,30.830688,1,1,0,0,1,0,6,0,28,1,2,12,11,32.552189,1.1625782,0,0,11,0,0,16,0,0,1,0,0,2.1485789,-2.6571946,-0.51635003,0.58004409,2.6298902,-2.6414857,-0.41636947,0.6775052,2.6670139,-2.4171982,-0.38993376,0.71268392,2.8686085,17.491312,3,0.25,6,28,0,12,4,3,0.25,22,0,9.0270977,7.7481785,7.3009648,8.0270977,5.5782981,4.3413973,4.1177902,5.0782981,0,0,0.70238084,7,0,-0.80508387,-0.33794242,0.058724526,2.4022005,-0.87479627,-0.26386139,0.13825561,2.4914732,-0.53014868,-0.18025295,0.15751098,2.6463377,1.3560984,3.5054429,2.4611869,2.4690707,2.4690707,-2.3454492,0,3.0649536,5.0803804,0,14,14,1,0,10.083333,4.296875,4.5918369,8.1382713,3.3936946,3.5651481,2.3015673,1,1,1,0,2.783,-2.07356,5.1511154,0,1,6,1,1,3,0,0,0,0.25696403,-0.25696403,0.49470428,0.87818539,90.433891,0,0,0,0,0,0,81.251015,0,0,0,13.566921,0,0,0.92676497,0.51183265,0.07323502,0.07323502,0.48816735,0,171.68491,94.817932,13.566921,13.566921,90.433891,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,185.25182,0,0,0,185.25182,0,4,0,1,0,0,1,2.39007,25.385227,0,0,0,3.185575,18.868406,0,88.215919,18.868406,66.652031,5.1060801,0,25.385227,0,3.185575,0,125.95274,0,66.652031,20.23,0.65002245,4.5849624,2.6806214,6.8246231,185.25182,210.88274,0,0,0,0,171.68491,0,13.566921,164.248,217,11,56 OCCN1CCNCC1,N-(2-Hydroxyethyl)piperazine,DSSTox2DMolFile,1.308,103-76-4,22.897102,1,0,0,1,3,0,0,0,23,2,5,9,6,33.229179,1.444747,0,0,6,0,0,14,0,2,1,0,0,2.0778608,-2.7541356,-0.45747644,0.46202457,2.649683,-2.9169891,-0.47230896,0.43012467,2.5082159,-2.4702492,-0.3067424,0.56555933,2.9233582,17.944899,2,0.22222222,0,23,0,9,3,2,0.22222222,23,0,6.5270977,5.6370678,4.2426405,4.2426405,4.4318519,3.4720178,1.5,1.5,0,0,0.79724497,6,0,-0.85133624,-0.37258008,0.050893459,2.3586276,-1.1542584,-0.4306848,-0.012614027,2.2613063,-0.51767135,-0.19418065,0.11215337,2.5899582,5.5280275,3.8264947,2.2420392,-2.937814,-0.61101985,-0.084371693,0,0,3.5702732,0.99841833,14,4.6449332,1.6431254,3.2371461,7.1111112,3.9200001,2.3801653,7.1111112,3.9200001,2.3801653,3.0972838,3,2,1,0,-1.27,0.79833001,3.6151826,0,1,6,1,1,4,0,0,0,0.70198411,-0.70198411,0.28397053,0.38178021,0,40.59901,60.898518,22.058474,0,0,0,0,0,0,0,19.249496,0,0,0.86520481,0.1347952,0.1347952,0.1347952,0.86520481,0,123.55601,19.249496,19.249496,19.249496,123.55601,0,0.5,1,0,0,0,0,1,0,0,0,1,0,142.8055,0,0,0,142.8055,0,3,0,1,0,0,1,-1.1161,43.395977,3.1243138,0,113.12415,0,0,0,0,0,0,3.63955,0,28.509541,18.01075,0,0,0,113.12415,0,35.5,0.7642045,4.1699252,2.3334491,5.9761019,142.8055,145.60017,0,0,0,0,123.55601,0,19.249496,130.19099,94,8,38 Oc1ccc(CCCCCCCCC)cc1,Phenol 4-nonyl-,DSSTox2DMolFile,5.9120002,104-40-5,43.205032,0,0,1,2,1,0,6,0,40,1,2,16,15,44.234665,1.1058667,0,0,15,0,0,24,0,0,1,0,0,1.8430493,-2.7092545,-0.64309478,0.70285231,2.639627,-2.5433898,-0.53807992,0.80591482,2.8081114,-2.4555357,-0.49986199,0.85431087,2.8953624,26.236967,8,0.5,6,40,0,16,9,8,0.5,34,0,11.639982,10.413469,9.9662552,10.639982,7.8256984,6.6056342,6.3820271,7.2483482,0,0,0.68831253,13,0,-0.80270869,-0.38186997,0.082487538,2.5422575,-0.76176244,-0.26386139,0.16445385,2.6936283,-0.53252578,-0.21605732,0.19305076,2.7778897,0.86865628,3.7747476,1.9803543,5.9353304,5.935133,-5.5623479,0,3.2519875,6.9230366,-0.0026758004,9.5713825,14,1.018695,0.0015973558,14.0625,9.0740738,7.0581717,12.021921,7.6703911,5.9159827,5.7633023,1,1,1,0,5.4650002,-5.6186099,7.0562339,0,1,6,1,1,8,1,0,0,0.21630979,-0.21630979,0.60500622,0.87816024,187.49339,0,8.458519,0,0,0,0,94.850967,0,0,13.566921,0,0,0,1,0.19475466,0,0,0.80524534,0,243.34436,47.392448,0,0,195.95192,0,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,243.34436,0,0,0,243.34436,0,7,0,1,0,0,1,4.6852698,25.385227,0,0,0,3.185575,18.868406,0,70.572739,132.07884,38.569443,6.9803801,0,25.385227,0,8.4290028,0,221.51997,0,33.326015,20.23,0.54356444,5,3.4482088,7.6130967,243.34436,284.99261,0,0,0,0,229.77745,0,13.566921,220.35599,594,16,68 O=C1OC(CCCCCCC)CC1,Undecanoic acid 4-hydroxy- gamma-lactone,DSSTox2DMolFile,2.092,104-67-6,34.299858,0,0,1,2,1,0,0,0,33,0,1,13,10,39.972694,1.2112938,0,0,11,0,0,20,0,0,2,0,0,1.8841904,-2.7015135,-0.33623457,0.22560625,2.7092245,-2.5794866,-0.2461184,0.27602497,2.8079579,-2.4557345,-0.12304325,0.31361735,2.9440029,24.73814,6,0.46153846,0,33,1,13,7,6,0.46153846,32,0,9.5186615,8.5507011,7.7342043,7.8115549,6.3256984,5.5211072,4.8771567,4.9318519,1,1,0.74079597,10,0,-0.80193317,-0.34337717,-0.054387763,2.5273492,-0.8546561,-0.25112814,0.0063638152,2.6283722,-0.53332686,-0.16230121,0.027421089,2.7379756,2.3870778,3.7700026,3.7700026,3.069335,3.069335,-2.9143376,0,0.95506173,5.3168426,0,14,14,1,0,11.076923,6.4533334,4.6875,10.287,5.9534798,4.3002071,4.7110343,2,0,1,0,3.523,-3.3363199,5.419127,0,1,5,1,1,6,0,0,0,0.56811726,-0.56811726,0.47853813,0.53488111,140.06792,15.808495,8.458519,0,0,14.708499,0,45.216946,0,0,0,0,13.566921,2.503756,0.84225035,0.082365535,0.082365535,0.15774962,0.91763449,0.075384088,164.33493,16.070677,16.070677,30.779177,179.04343,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,5,1,1,0,0,0,3.0525,0,7.7454643,41.330753,0,0,0,0,0,150.94725,33.326015,5.2490001,34.862103,0,0,6.4686494,0,150.94725,7.7454643,33.326015,26.299999,0.6193822,4.7004399,3.0954287,7.0137715,195.11411,221.54413,13.566921,0,0,0,164.33493,17.212255,13.566921,184.27899,313,11,56 OCC(CCCC)CC,1-Hexanol 2-ethyl-,DSSTox2DMolFile,3.664,104-76-7,26.884274,1,0,0,1,1,0,0,0,27,1,2,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,3.0922463,-2.7198062,-0.16384654,0.23522787,2.6673114,-2.6371181,-0.07684084,0.2705729,2.7819421,-2.4740055,-0.073616892,0.30294949,2.9127197,19.677727,5,0.625,0,26,0,8,6,5,0.625,26,0,7.112884,6.5600977,6.112884,6.112884,4.346065,3.9551861,3.6389585,3.6389585,1,1,0.68640929,6,0,-0.80234456,-0.20894222,-0.048607796,2.4151711,-0.8804968,-0.11627702,-0.024794606,2.5193932,-0.5334416,-0.10818541,0.016290301,2.6254616,1.3339121,2.4907131,1.386488,2.6953456,2.6953456,-1.6961002,0,0,3.9850125,0,14,14,1,0,9,6.125,4.5,9,6.125,4.5,6.125,1,1,1,0,2.677,-2.17963,4.0942159,0,1,0,1,0,5,0,0,0,0.22042713,-0.22042713,0.82576358,1,124.25941,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,3,0,0,0,0,1,2.1951001,25.385227,0,0,20.926258,4.4107962,0,0,0,75.473625,66.652031,4.0391798,0,25.385227,4.4107962,0,0,75.473625,20.926258,66.652031,20.23,0.71696228,4,2.4613202,5.9745049,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,130.231,104,8,32 Clc1ccc(C=O)cc1,Benzaldehyde 4-chloro-,DSSTox2DMolFile,4.8049998,104-88-1,18.635965,1,1,0,0,1,0,6,0,14,0,1,9,7,22.041843,1.5744175,0,0,7,1,0,5,0,0,1,0,0,2.239764,-2.1454713,-0.61308348,0.6506651,2.1459944,-2.0353756,-0.43781215,0.83309531,2.3042724,-1.8205338,-0.41288626,0.86236125,2.4762433,6.8440351,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,5.4288931,3.8867514,4.6902347,4.3256984,2.9126914,2.1100423,3.0412414,0,0,0.87056345,6,0,-0.725416,-0.38231942,0.060457602,1.914669,-0.77292806,-0.20658772,0.27054381,2.0742097,-0.39119014,-0.17572752,0.30303547,2.2318335,1.9218163,2.440407,2.440407,2.5072305,2.5072305,-2.4221635,0,4.2100878,3.6513908,0,14,14,1,0,7.1111112,3.2396693,2,5.6256604,2.478045,1.4803042,1.54896,1,0,1,0,2.425,-2.1252799,3.8088472,0,1,6,1,1,1,0,0,0,0.36538914,-0.36538914,0.64082932,0.77491271,65.44252,4.5197463,0,0,22.058474,0,0,0,29.581947,0,0,0,13.566921,0,0.73643929,0.31922019,0.10036961,0.26356068,0.68077981,0.16319108,99.544212,43.148869,13.566921,35.625397,92.020737,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,135.1696,0,0,0,135.1696,0,3,1,1,0,0,0.77777779,2.1524999,0,0,20.14522,0,27.047791,0,3.5006065,70.572739,0,39.148643,3.6839499,23.862217,0,0,6.6861815,0,70.572739,0,59.293865,17.07,0.7642045,4.1699252,2.2501361,5.9860415,135.1696,155.67963,13.566921,0,0,0,99.544212,22.058474,13.566921,140.569,90,9,40 C(C)c1cnc(C)cc1,Pyridine 5-ethyl-2-methyl-,DSSTox2DMolFile,3.174,104-90-5,22.514723,1,1,0,0,1,0,6,0,20,0,1,9,8,24.384813,1.2192407,0,0,8,0,0,11,0,1,0,0,0,2.2327912,-2.4158781,-0.27803844,0.27238318,2.3702738,-2.3181784,-0.21236539,0.33904001,2.4743984,-2.1592822,-0.1114765,0.46419379,2.6374223,13.345277,1,0.11111111,6,20,0,9,2,1,0.11111111,14,0,6.6902347,5.8863711,5.4391575,5.9831276,4.3256984,3.2418246,2.7600188,3.4174502,0,0,0.68542677,6,0,-0.76886791,-0.28639218,-0.081739955,2.116262,-0.73062974,-0.19662321,-0.013293798,2.2267768,-0.51306027,-0.122494,0.063638762,2.3871276,2.1245866,2.2825894,2.2825894,1.9261807,2.0193663,-1.964005,0,3.0630124,3.8687968,0.19597149,14,7.6130786,1.6401156,0.13003577,7.1111112,3.2396693,2,5.2061558,2.2662928,1.3378932,1.3109637,1,0,1,0,2.2177,-1.1158201,3.957788,0,1,6,1,1,1,0,0,0,0.25304121,-0.25304121,0.37202743,0.98193169,61.02544,56.407505,0,0,0,0,0,18.017035,0,0,0,5.6825762,0,0,0.95973587,0.16792448,0.040264104,0.040264104,0.83207554,0,135.44998,23.69961,5.6825762,5.6825762,117.43295,0,0.5,1,0,0,0,0,1,0,0,0,1,0,141.13255,0,0,0,141.13255,0,3,0,1,0,0,0.77777779,1.95239,0,16.78553,0,0,5.9423227,18.868406,0,52.500725,0,66.652031,3.8352001,0,16.78553,0,5.9423227,0,71.369133,0,66.652031,12.89,0.7642045,4.1699252,2.2501361,5.9860415,141.13255,160.62254,5.6825762,0,0,0,135.44998,0,5.6825762,121.183,90,9,40 O=C(CCCN(CC)CC)C,2-Pentanone 5-(diethylamino)-,DSSTox2DMolFile,2.6700001,105-14-6,30.411066,1,0,0,1,2,0,0,0,30,0,2,11,8,37.96677,1.265559,0,0,9,0,0,19,0,1,1,0,0,3.2179799,-2.6941061,-0.015483371,0.04247212,2.6038198,-2.7309601,0.063860267,0.123,2.6156495,-2.4176857,0.1057,0.11613901,2.8696885,23.708933,6,0.60000002,0,29,1,10,7,6,0.60000002,28,0,8.6902342,7.890996,7.0355339,7.112884,5.2019072,4.4205742,3.267767,3.3998122,0,0,0.70184505,7,0,-0.86080289,-0.19116293,-0.11752788,2.4079194,-0.95300609,-0.11868227,-0.037,2.4306414,-0.52274668,-0.06370201,-0.054299999,2.6347938,3.8412881,3.424484,3.424484,-1.2636077,1.3316834,-1.4916073,0,0.6898061,4.6941195,0.99847156,14,4.1849165,1.0115026,3.8652334,11,6.6942148,6.4000001,10.06763,6.0677109,5.7511301,5.5534062,2,0,1,0,1.0599999,-0.56524998,4.8290906,0,1,0,1,0,6,0,0,0,0.56871337,-0.56871337,0.26574537,0.52055568,74.625397,106.11546,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.93309087,0.066909149,0.066909149,0.066909149,0.93309087,0,189.19937,13.566921,13.566921,13.566921,189.19937,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,202.7663,0,0,0,202.7663,0,4,1,0,0,0,0,1.6974,0,8.8119249,23.862217,55.318733,0,0,0,0,37.736813,99.978043,4.7702999,23.862217,3.1243138,0,0,0,37.736813,61.006344,99.978043,20.309999,0.64681429,4.321928,2.7356896,6.5605927,202.7663,196.7742,13.566921,0,0,0,180.74086,8.458519,13.566921,157.257,188,10,42 O=C(OCC)CC(=O)OCC,Propanedioic acid diethyl ester,DSSTox2DMolFile,4.0159998,105-53-3,23.529516,1,0,0,1,2,0,0,0,23,0,2,11,5,33.370892,1.4509083,0,0,7,0,0,12,0,0,4,0,0,3.3456948,-2.4064527,-0.23000832,0.056303456,2.4561963,-2.4634109,-0.08983402,0.123,2.4017227,-2.1834235,0.04731907,0.1057,2.6672053,18.866484,4,0.40000001,0,22,2,10,2,6,0.60000002,20,0,8.6902342,6.7543135,5.1213202,5.276021,5.2019072,3.5151672,2.1213202,2.23071,0,0,0.85507047,8,0,-0.7670421,-0.38281289,-0.10369654,2.0775907,-0.84965688,-0.26942745,-0.037,2.0312812,-0.51516789,-0.13170148,-0.054299999,2.2799244,4.5187807,5.9764314,5.9764314,0.76798153,0.76805145,-1.1190107,0,1.9106404,3.9877999,-0.00077736407,10.05026,10.948563,1.0083092,0.00059782743,11,6.6942148,6.4000001,9.1894398,5.4815207,5.14744,4.5792823,4,0,1,0,0.59799999,-0.94322002,4.0277462,0,1,0,1,0,4,0,0,0,1.1292731,-1.1292731,0.24976823,0.2665157,58.816898,0,0,59.925442,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.65857953,0.17826527,0.17826527,0.3414205,0.82173473,0.16315521,118.74234,32.141354,32.141354,61.558353,148.15935,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,180.30069,0,0,0,180.30069,0,4,0,0,0,0,0.54545456,0.50269997,0,15.490929,69.724205,41.852516,0,0,0,0,18.868406,66.652031,3.7883,69.724205,0,0,0,0,18.868406,57.343445,66.652031,52.599998,0.64681429,4.321928,2.7480688,6.5667219,180.30069,173.17052,27.133842,0,0,0,118.74234,34.424511,27.133842,160.16899,184,10,42 O=C(OCCCC)/C=C/C(=O)OCCCC,2-Butenedioic acid (E)- dibutyl ester (9CI),DSSTox2DMolFile,5.5219998,105-75-9,37.66386,1,0,0,1,2,0,0,0,36,0,2,16,10,48.659187,1.3516442,0,0,12,0,0,20,0,0,4,0,0,3.3351402,-2.5693288,-0.32967287,0.22124785,2.533848,-2.4995677,-0.21484509,0.27283588,2.6388991,-2.3328779,-0.096050315,0.30225882,2.7700744,27.612141,8,0.53333336,0,35,3,15,4,10,0.66666669,32,0,12.225768,10.030334,8.3973408,8.8115549,7.7019072,5.7187438,4.3248973,4.73071,0,0,0.78300154,13,0,-0.78583342,-0.37110391,-0.049176197,2.2692065,-0.84907162,-0.26727238,0.0019697624,2.3149977,-0.52895468,-0.15319519,0.020235164,2.4892545,4.6947951,6.0430603,6.0430603,2.8824196,2.8824196,-2.7605696,0,3.039444,6.2414627,0,14,14,1,0,16,11.484375,11.324445,13.453713,9.5367451,9.3159447,8.0190401,4,0,1,0,3.266,-3.0011001,6.3327956,0,1,1,1,0,8,0,0,0,1.1143973,-1.1143973,0.26568848,0.26744649,122.05088,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.76263744,0.12393368,0.12393368,0.23736253,0.87606633,0.11342885,197.78482,32.141354,32.141354,61.558353,227.20181,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,259.34317,0,0,0,259.34317,0,7,0,0,0,0,0.625,2.2291999,0,15.490929,69.724205,41.852516,0,0,0,35.286369,75.473625,66.652031,6.0874,69.724205,0,0,0,0,110.75999,57.343445,66.652031,52.599998,0.521222,4.9068904,3.4254913,7.6389313,259.34317,265.80789,27.133842,0,0,0,197.78482,34.424511,27.133842,228.28799,590,15,62 O=C(OCCCC)CCCCC(=O)OCCCC,Hexanedioic acid dibutyl ester,DSSTox2DMolFile,4.8509998,105-99-7,45.18462,0,0,1,2,2,0,0,0,44,0,2,18,12,56.700588,1.2886498,0,0,14,0,0,26,0,0,4,0,0,3.270973,-2.6004908,-0.22990264,0.056578733,2.6026814,-2.5427477,-0.089543521,0.123,2.6894758,-2.3678372,0.047345687,0.1057,2.8325315,34.171383,11,0.64705884,0,43,2,17,5,13,0.7647059,41,0,13.639982,11.704061,10.071068,10.225768,8.7019072,7.0151672,5.6213202,5.73071,0,0,0.76651859,15,0,-0.78595537,-0.37245357,-0.10342127,2.4574339,-0.84748763,-0.2650542,-0.037,2.5147812,-0.53178984,-0.13112831,-0.054299999,2.6647556,4.8005438,7.3176837,7.3176837,2.7314065,2.7314065,-2.7427273,0,1.910172,7.1684365,0,14,14,1,0,18,13.432098,13.287197,16.193439,12.004395,11.816969,10.799581,4,0,1,0,3.6819999,-2.6626599,7.3053274,0,1,0,1,0,11,1,0,0,1.1312015,-1.1312015,0.24032468,0.26640573,153.66786,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.78843027,0.11046651,0.11046651,0.2115697,0.88953346,0.10110319,229.40181,32.141354,32.141354,61.558353,258.81882,29.416998,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,290.96014,0,0,0,290.96014,0,8,0,0,0,0,0.55555558,3.2334001,0,15.490929,69.724205,41.852516,0,0,0,0,150.94725,66.652031,7.0201998,69.724205,0,0,0,0,150.94725,57.343445,66.652031,52.599998,0.48445687,5.0874629,3.6422687,7.9730201,290.96014,302.86282,27.133842,0,0,0,229.40181,34.424511,27.133842,258.358,859,17,70 OC/C=C(/CC/C=C(\C)/C)\C,2 6-Octadien-1-ol 3 7-dimethyl- (2E)-,DSSTox2DMolFile,4.586,106-24-1,30.404274,1,0,0,1,1,0,0,0,29,1,2,11,10,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,3.1258199,-2.527673,-0.012925235,0.050512858,2.4672821,-2.3836262,0.123,0.13746324,2.6325839,-2.2527683,0.1057,0.21660106,2.746629,19.677727,4,0.40000001,0,28,2,10,4,4,0.40000001,26,0,8.6902342,7.7232347,7.276021,7.6902347,5.1639023,4.0636282,3.7474003,4.4567957,0,0,0.67935735,8,0,-0.79357791,-0.22884426,-0.10948714,2.2966151,-0.8730703,-0.087078802,-0.037,2.438653,-0.50776088,-0.054299999,-0.0084830271,2.5492873,1.3172885,3.308043,2.1432505,3.4587479,3.4587479,-2.800714,0,1.3862941,4.7402616,0,14,14,1,0,11,6.6942148,7.9012346,9.4184179,5.6339717,6.5482693,4.8239183,1,1,1,0,1.274,-2.39889,4.9225297,0,1,2,1,0,4,0,0,0,0.34261271,-0.34261271,0.60629052,0.6281262,135.65083,0,0,0,22.058474,0,0,20.225574,0,0,0,13.566921,0,0,0.81396836,0.17646046,0.070844874,0.18603164,0.82353956,0.11518677,155.8764,33.792496,13.566921,35.625397,157.7093,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,4,0,0,0,0,0,2.6714001,25.385227,0,0,20.926258,0,6.37115,0,35.286369,37.736813,99.978043,4.9507799,0,25.385227,0,6.37115,0,73.023178,20.926258,99.978043,20.23,0.64681429,4.321928,2.8435998,6.54597,191.5018,200.34964,0,0,0,0,177.93488,0,13.566921,154.25299,194,9,42 Brc1ccc(Br)cc1,Benzene 1 4-dibromo-,DSSTox2DMolFile,5.2839999,106-37-6,19.327171,0,0,1,1,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,2,6,0,0,4,0,0,0,0,0,2.2646422,-2.1239071,-0.65738142,0.67666835,2.0920932,-1.91249,-0.35346237,0.94330478,2.3356824,-1.7829409,-0.30469978,0.99837291,2.4613938,6.9528279,0,0,6,12,0,8,1,0,0,6,0,5.9831276,7.2373233,3.309401,3.9831276,3.7876937,3.7853281,1.8213673,2.6329932,0,0,1.324679,5,0,-0.72948152,-0.39371648,0.047979686,1.8142858,-0.53385425,-0.15396565,0.46616381,2.0735645,-0.39558497,-0.1120379,0.53263193,2.188189,0.62556165,1.327758,1.327758,3.4905674,3.4905674,-3.1834822,0,3.2932494,3.8589942,0,14,14,1,0,6.125,2.52,1.8,8.3001165,3.5745599,2.6555109,3.7086582,0,0,1,0,3.5020001,-3.56566,4.1651125,0,1,6,1,1,0,0,0,0,0.09799701,-0.09799701,0.35304087,0.5,67.738396,0,0,0,0,0,0,87.249695,0,0,0,0,0,0,1,0.56294453,0,0,0.43705547,0,154.9881,87.249695,0,0,67.738396,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,154.9881,0,0,0,154.9881,0,3,0,1,0,0,1,3.2116001,0,0,0,0,0,6.110209,0,70.572739,0,91.908188,4.1841998,0,0,6.110209,0,0,70.572739,0,91.908188,0,0.8112781,4,1.9905418,5.649457,154.9881,175.04166,0,0,0,0,154.9881,0,0,235.90599,62,7,36 Brc1ccc(N)cc1,Benzenamine 4-bromo-,DSSTox2DMolFile,3.559,106-40-1,18.710758,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,1,6,0,0,6,0,1,0,0,0,2.2646422,-2.2124116,-0.60950524,0.65405893,2.1304932,-2.3242614,-0.42878786,0.87022233,2.3366022,-1.856268,-0.39046407,0.93252754,2.493031,7.1892419,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.8507123,3.309401,3.9831276,3.7876937,3.0920229,1.8213673,2.6329932,0,0,1.0851239,5,0,-0.8127991,-0.37448817,0.063295349,1.8932482,-1.3342494,-0.20782499,0.29931489,2.1027234,-0.40628132,-0.16528155,0.35142922,2.2385588,1.335561,3.4428003,0.8395974,1.9789834,1.9789834,-2.0202069,0,3.4130285,3.6070151,0,14,14,1,0,6.125,2.52,1.8,5.7057896,2.3207736,1.6411327,1.6552308,1,2,1,0,2.0320001,-2.1961501,3.7581408,1,1,6,1,1,0,0,0,0,0.14939573,-0.14939573,0.46898755,0.67202508,65.486183,6.6995511,0,0,0,0,0,43.624847,0,17.742489,0,0,0,0,1,0.45949775,0,0,0.54050225,0,133.55307,61.36734,0,0,72.185738,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,133.55307,0,0,0,133.55307,0,3,0,1,0,0,1,2.0313001,32.897186,0,0,0,0,3.0551045,0,70.572739,0,48.710842,3.8554399,0,0,3.0551045,0,2.7567475,103.46992,0,45.954094,26.02,0.8112781,4,1.9905418,5.649457,133.55307,152.95673,0,0,0,17.742489,115.81059,0,17.742489,172.02499,62,7,36 Oc1ccc(C)cc1,Phenol 4-methyl-,DSSTox2DMolFile,3.6659999,106-44-5,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.2646422,-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(O)cc1,Phenol 4-chloro-,DSSTox2DMolFile,4.4590001,106-48-9,16.875965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,1,0,0,2.2646422,-2.1465003,-0.6400162,0.70568633,2.1158288,-1.944613,-0.53807992,0.80591482,2.3536878,-1.8252872,-0.49986199,0.85431087,2.4431112,5.886035,0,0,6,13,0,8,1,0,0,7,0,5.9831276,4.8905082,3.309401,3.9831276,3.7876937,2.6119206,1.8213673,2.6329932,0,0,0.90059102,5,0,-0.76476204,-0.37807983,0.084109604,1.857482,-0.76167637,-0.26386139,0.16644596,2.0855477,-0.42916924,-0.21605732,0.3231186,2.1699691,1.1743355,2.9396667,1.2405319,2.0258572,2.025912,-1.8858637,0,3.4599009,3.2661076,-0.00070832839,10.149458,14,1.0058625,0.00042243005,6.125,2.52,1.8,5.345221,2.1506782,1.5063654,1.4369814,1,1,1,0,2.1900001,-1.75722,3.3806264,0,1,6,1,1,0,0,0,0,0.27219647,-0.27219647,0.48105732,0.69785506,63.233978,4.5197463,8.458519,0,0,0,0,0,29.581947,0,13.566921,0,0,0,1,0.36149853,0,0,0.63850147,0,119.36111,43.148869,0,0,76.212242,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,119.36111,0,0,0,119.36111,0,3,0,1,0,0,1,2.0455999,25.385227,0,0,0,0,0,3.5006065,70.572739,0,44.392071,3.3116801,0,25.385227,0,8.7440348,0,70.572739,0,39.148643,20.23,0.8112781,4,1.9905418,5.649457,119.36111,137.15216,0,0,0,0,105.79419,0,13.566921,128.558,62,7,36 O=C(OCC(C)C)C=C,2-Propenoic acid 2-methylpropyl ester,DSSTox2DMolFile,4.7859998,106-63-8,21.925516,1,1,0,0,1,0,0,0,21,0,1,9,6,27.567631,1.3127444,0,0,7,0,0,12,0,0,2,0,0,3.0924878,-2.5919175,-0.34506506,0.23919223,2.560426,-2.5611207,-0.23612593,0.28502259,2.6160388,-2.3577578,-0.11268192,0.31898177,2.7941244,15.992484,3,0.375,0,20,2,8,3,4,0.5,18,0,7.276021,5.8854108,5.0689139,5.5689139,4.1639023,2.9567957,2.2598722,2.678304,0,0,0.74680591,6,0,-0.7822603,-0.37006804,-0.042343579,2.126436,-0.84819186,-0.27272904,0.0067056711,2.1719177,-0.52984083,-0.16043061,0.026570795,2.342324,2.4389877,3.641638,3.641638,1.4544443,1.4544443,-1.3885623,0,1.8564909,3.6203349,0,14,14,1,0,9,4.8395061,5.8775511,7.2997561,3.809427,4.4933958,3.0897653,2,0,1,0,2.0339999,-1.22569,3.6942294,0,1,0,1,0,3,0,0,0,0.55720383,-0.55720383,0.53105897,0.53489298,90.433891,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.80651766,0.10102259,0.10102259,0.19348234,0.8989774,0.092459746,128.30086,16.070677,16.070677,30.779177,143.00935,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,159.08003,0,0,0,159.08003,0,3,0,0,0,0,0.66666669,1.3716,0,7.7454643,34.862103,20.926258,4.4107962,0,0,17.643185,0,98.752823,3.5994,34.862103,0,4.4107962,0,0,17.643185,28.671722,98.752823,26.299999,0.71696228,4,2.4643669,5.9662862,159.08003,155.4286,13.566921,0,0,0,128.30086,17.212255,13.566921,128.17099,104,7,34 O=CC=C,Acrylaldehyde,DSSTox2DMolFile,6.3169999,107-02-8,8.7491722,1,1,0,0,1,0,0,0,8,0,1,4,2,11.245112,1.4056391,0,0,3,0,0,4,0,0,1,0,0,2.2246697,-1.9269603,-0.48877037,0.48610681,1.9544506,-1.9256585,-0.40896913,0.5331775,1.9969419,-1.6298164,-0.32021067,0.59968597,2.2589464,5.3308282,1,0.33333334,0,7,2,3,0,1,0.33333334,5,0,3.4142137,2.2700555,1.8618073,2.4142137,1.9142135,0.9772839,0.74158162,1.2071068,0,0,0.73639923,3,0,-0.7142998,-0.35788721,0.047043603,1.4238652,-0.80493128,-0.25952986,0.11075427,1.476094,-0.38420984,-0.17822607,0.14644136,1.7056986,1.6475823,2.28614,2.28614,0.65706819,0.65706819,-0.49758634,0,1.6113318,1.5897776,0,14,14,1,0,4,3,4,2.2755983,1.264896,0.91238397,0.71959877,1,0,1,0,0.70700002,-0.11932,1.713492,1,1,0,1,0,1,0,0,0,0.28314331,-0.28314331,0.82733428,1,45.216946,0,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.55932254,0.1678195,0.1678195,0.44067743,0.8321805,0.27285793,45.216946,13.566921,13.566921,35.625397,67.275421,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,2,1,0,0,0,1,0.37130001,0,0,44.007435,0,0,0,0,17.643185,0,32.100792,1.6260999,23.862217,0,0,0,0,17.643185,0,52.246014,17.07,0.95443398,2.5849626,1.4591479,3.4464393,80.842339,70.657326,13.566921,0,0,0,45.216946,22.058474,13.566921,56.063999,10,1,10 ClCC=C,1-Propene 3-chloro-,DSSTox2DMolFile,3.546,107-05-1,10.793965,1,1,0,0,0,0,0,0,9,0,0,4,4,12.164797,1.3516442,0,0,3,1,0,5,0,0,0,0,0,2.0979197,-2.1705258,-0.2921457,0.29060116,2.156095,-2.1255126,-0.12307625,0.62457162,2.2393579,-1.8858255,-0.11790409,0.60210073,2.4506307,5.886035,1,0.33333334,0,8,1,3,2,1,0.33333334,7,0,3.4142137,3.1254573,1.9915638,2.4142137,1.9142135,1.6182803,0.81649661,1.2071068,0,0,0.86666942,3,0,-0.74656659,-0.28859928,-0.029935019,1.5288553,-0.75345081,-0.11884797,0.23674437,1.6780161,-0.4408496,-0.10869925,0.24566795,1.8202057,0.3574419,1.103691,1.103691,1.5029876,1.5029876,-1.0608581,0,0.69314694,1.8608516,0,14,14,1,0,4,3,4,4.7617035,3.8525558,5.7664242,4.5861821,0,0,1,0,1.506,-0.85205001,2.0749462,1,1,0,1,0,1,0,0,0,0.1208444,-0.1208444,1,0.89818931,0,0,18.119701,0,0,0,0,45.216946,0,29.581947,0,0,0,0,1,0.80499381,0,0,0.19500619,0,92.918594,74.798889,0,0,18.119701,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,92.918594,0,0,0,92.918594,0,2,1,0,0,0,1,1.4112,0,0,0,19.183437,0,0,0,17.643185,0,71.249435,2.0917001,0,0,0,0,0,17.643185,19.183437,71.249435,0,0.95443398,2.5849626,1.4591479,3.4464393,92.918594,82.483582,0,0,0,0,92.918594,0,0,76.526001,10,1,10 ClCCCl,Ethane 1 2-dichloro-,DSSTox2DMolFile,2.8959999,107-06-2,10.547172,1,1,0,0,0,0,0,0,8,0,0,4,4,12,1.5,0,0,2,2,0,4,0,0,0,0,0,1.9747449,-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 NCCC,1-Propanamine,DSSTox2DMolFile,2.283,107-10-8,12.381137,1,1,0,0,1,0,0,0,13,1,2,4,3,14.821504,1.1401157,0,0,3,0,0,9,0,1,0,0,0,1.9747449,-2.5350881,0.023016682,0.11821311,2.4550579,-2.6553655,0.123,0.2142,2.5224979,-2.2772467,0.096270002,0.1057,2.7085326,9.1788626,1,0.33333334,0,12,0,3,3,1,0.33333334,12,0,3.4142137,2.9915638,2.4142137,2.4142137,1.9142135,1.615355,1.2071068,1.2071068,0,0,0.68146282,3,0,-0.84143841,-0.13698332,-0.04178689,1.8550698,-1.3632373,-0.037,0.054200001,1.9039345,-0.52278155,-0.063730001,-0.054299999,2.0720003,2.0660269,1.1313998,0.44062492,-2.8036468,0.41406572,-0.26849729,0,0,1.8649181,0.99940187,14,3.7770469,1.0050497,4.4245691,4,3,4,4,3,4,3,1,2,1,0,0.329,0.18911999,1.9125743,0,1,0,1,0,1,0,0,0,0.13138734,-0.13138734,0.83194053,1,45.216946,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.21310012,0,0,0.78689986,0,83.258942,17.742489,0,0,65.516449,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,83.258942,0,0,0,83.258942,0,2,0,0,0,0,1,0.35510001,32.897186,0,0,18.439579,0,0,0,0,18.868406,33.326015,1.93454,0,0,0,0,32.897186,18.868406,18.439579,33.326015,26.02,0.95443398,2.5849626,1.4591479,3.4464393,83.258942,73.430267,0,0,0,0,65.516449,0,17.742489,59.112,10,1,10 N#CCC,Propiononitrile,DSSTox2DMolFile,1.559,107-12-0,9.7139654,1,1,0,0,1,0,0,0,9,0,1,4,2,12.164797,1.3516442,0,0,3,0,0,5,0,1,0,0,0,2.1454687,-2.3065097,-0.16353284,0.16409805,2.3194957,-2.185117,-0.058150809,0.24667931,2.4402523,-2.09795,-0.0082526505,0.29858685,2.5316079,6.1260352,0,0,0,8,0,3,2,1,0.33333334,7,1,3.4142137,2.6543205,2.2071068,2.4142137,1.9142135,1.2842669,1.0606601,1.2071068,0,0,0.68146282,3,0,-0.7351833,-0.24634963,-0.046260197,1.6031742,-0.60991389,-0.14080691,0.039909199,1.7106869,-0.51064861,-0.095888689,0.06724783,1.8047394,1.8674644,2.1810603,2.1810603,0.43227345,0.43227345,-0.47916096,0,1.0982974,1.6727264,0,14,14,1,0,4,3,4,2.483712,1.455552,1.201408,0.90379298,1,0,1,0,0.37900001,-0.17704,1.795324,0,1,0,1,0,1,0,0,0,0.19586289,-0.19586289,0.53833729,1,29.408449,20.299505,15.808495,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.21310012,0,0,0.78689986,0,83.258942,17.742489,0,0,65.516449,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,83.258942,0,0,0,83.258942,0,2,0,0,0,0,1,0.91998398,0,0,0,47.661102,0,0,0,0,18.868406,33.326015,1.5904,0,31.059357,0,16.601746,0,18.868406,0,33.326015,23.790001,0.95443398,2.5849626,1.4591479,3.4464393,83.258942,73.430267,17.742489,0,0,0,45.216946,20.299505,17.742489,55.079998,10,1,10 N#CC=C,2-Propenenitrile,DSSTox2DMolFile,3.569,107-13-1,8.3803787,1,1,0,0,1,0,0,0,7,0,1,4,2,10.141709,1.4488156,0,0,3,0,0,3,0,1,0,0,0,2.273586,-1.831467,-0.44876525,0.36195788,1.8344593,-1.7052087,-0.33118021,0.4370507,1.9591392,-1.5490893,-0.18587613,0.59168136,2.1245396,3.939621,0,0,0,6,1,3,0,1,0.33333334,4,1,3.4142137,2.2316706,1.7844571,2.4142137,1.9142135,0.9205302,0.69692343,1.2071068,0,0,0.68146282,3,0,-0.6987235,-0.39515653,0.05878599,1.3139008,-0.56838137,-0.27335873,0.13661136,1.4257443,-0.38570359,-0.16015097,0.22881266,1.5913475,1.8257651,1.7778345,1.7778345,0.73907453,0.73907453,-0.70776772,0,1.9711226,1.6200905,0,14,14,1,0,4,3,4,1.8500862,0.89699399,0.41277599,0.41487905,1,0,1,0,0.44,-0.46414,1.7411422,0,1,0,1,0,1,0,0,0,0.19081052,-0.19081052,0.52981424,1,29.408449,15.808495,20.299505,0,0,0,0,0,0,0,17.742489,0,0,0,1,0.21310012,0,0,0.78689986,0,83.258942,17.742489,0,0,65.516449,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,83.258942,0,0,0,83.258942,0,2,0,0,0,0,1,0.69598401,0,0,0,47.661102,0,0,0,17.643185,0,32.100792,1.581,0,31.059357,0,16.601746,0,17.643185,0,32.100792,23.790001,0.95443398,2.5849626,1.4591479,3.4464393,83.258942,73.430267,17.742489,0,0,0,45.216946,20.299505,17.742489,53.063999,10,1,10 ClCC#N,Acetonitrile chloro-,DSSTox2DMolFile,4.7480001,107-14-2,8.1335859,1,1,0,0,1,0,0,0,6,0,1,4,2,11.509775,1.9182959,0,0,2,1,0,2,0,1,0,0,0,2.1454687,-1.9612445,-0.2283382,0.18788929,2.087203,-2.0328162,-0.070503287,0.48789915,2.0711637,-1.7448612,-0.011996921,0.53698421,2.3190665,3.2664139,0,0,0,5,0,3,2,1,0.33333334,4,1,3.4142137,2.7882137,1.2071068,1.4142135,1.9142135,1.3789439,0.35355338,0.5,0,0,0.99556178,3,0,-0.63266259,-0.30861312,-0.020835703,1.3070726,-0.77028149,-0.16494869,0.25077602,1.3886023,-0.42797825,-0.096718751,0.31823644,1.5674393,2.055959,1.8330036,1.8330036,0.89499897,0.89499897,-0.86603671,0,1.0983068,1.6229677,0,14,14,1,0,4,3,4,3.9122133,2.9045439,3.809953,2.8407989,1,0,1,0,0.33199999,-0.73319,1.8060204,1,1,0,1,0,1,0,0,0,0.2904878,-0.2904878,0.68621379,0.66972482,0,20.299505,0,18.119701,0,0,0,0,29.581947,0,17.742489,0,0,0,1,0.55192935,0,0,0.44807062,0,85.743645,47.324436,0,0,38.419209,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,85.743645,0,0,0,85.743645,0,2,1,0,0,0,1,0.74878401,0,0,0,66.844536,0,0,0,0,0,39.148643,1.6332999,0,31.059357,0,16.601746,0,0,19.183437,39.148643,23.790001,0.95443398,2.5849626,1.4591479,3.4464393,85.743645,73.809586,17.742489,0,0,0,47.701649,20.299505,17.742489,75.498001,10,1,10 NCCN,1 2-Ethanediamine,DSSTox2DMolFile,2.576,107-15-3,11.054344,1,1,0,0,2,0,0,0,12,2,4,4,2,15.01955,1.2516291,0,0,2,0,0,8,0,2,0,0,0,1.9747449,-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 OCC=C,2-Propen-1-ol,DSSTox2DMolFile,5.2589998,107-18-6,10.082758,1,1,0,0,1,0,0,0,10,1,2,4,3,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.0979197,-2.2418518,-0.60879755,0.68654513,2.1893039,-2.284627,-0.57595748,0.57345867,2.1841428,-1.9817137,-0.49203098,0.78903878,2.4434195,6.5592418,1,0.33333334,0,9,1,3,2,1,0.33333334,8,0,3.4142137,2.4387774,1.9915638,2.4142137,1.9142135,1.1327244,0.81649661,1.2071068,0,0,0.73639923,3,0,-0.79350179,-0.36923093,0.11657773,1.5856189,-0.87293148,-0.28173715,-0.00031185264,1.6306678,-0.49279186,-0.21142849,0.21153726,1.8295391,1.3199005,2.4112015,1.2528259,0.42384574,0.42384574,-0.15858616,0,0.69314677,1.636323,0,14,14,1,0,4,3,4,3.1198249,2.0739059,2.2404239,1.6175559,1,1,1,0,0.25799999,0.11577,1.7564926,0,1,0,1,0,1,0,0,0,0.21741393,-0.21741393,0.95836151,0.98973399,15.808495,0,0,0,22.058474,0,0,29.408449,0,0,0,13.566921,0,0,0.55932254,0.53159481,0.1678195,0.44067743,0.46840516,0.27285793,45.216946,42.975372,13.566921,35.625397,37.86697,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,2,0,0,0,0,1,0.1647,25.385227,0,0,20.926258,0,0,0,17.643185,0,32.100792,1.7282799,0,25.385227,0,0,0,17.643185,20.926258,32.100792,20.23,0.95443398,2.5849626,1.4591479,3.4464393,80.842339,70.657326,0,0,0,0,67.275421,0,13.566921,58.079998,10,1,10 OCC#C,Propargyl alcohol,DSSTox2DMolFile,4.5640001,107-19-7,8.7491722,1,1,0,0,1,0,0,0,8,1,2,4,3,11.245112,1.4056391,0,0,3,0,0,4,0,0,1,0,0,2.1454687,-2.1200471,-0.54935676,0.57727313,2.1027715,-2.2347851,-0.60511261,0.45160675,1.9860568,-1.8860829,-0.40999579,0.71673602,2.3231111,4.372828,0,0,0,7,0,3,2,1,0.33333334,6,1,3.4142137,2.2316706,1.7844571,2.4142137,1.9142135,0.95845628,0.64222854,1.2071068,0,0,0.73639923,3,0,-0.77381158,-0.36201167,0.13983664,1.4072803,-0.87801331,-0.38459817,-0.012131101,1.3462701,-0.48862121,-0.19100738,0.21064097,1.6497681,1.2472941,3.3273697,1.8661482,0.13933891,0.13933891,0.015091513,0,1.0986122,1.5209347,0,14,14,1,0,4,3,4,2.5923128,1.5575041,1.362816,1.0093844,1,1,1,0,-0.097999997,-0.30665001,1.6674269,0,1,0,1,0,1,0,0,0,0.25842434,-0.25842434,1,0.79270816,0,0,0,0,0,22.058474,0,45.216946,0,0,0,13.566921,0,0,0.55932254,0.72714204,0.1678195,0.44067743,0.27285793,0.27285793,45.216946,58.783867,13.566921,35.625397,22.058474,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,80.842339,0,0,0,80.842339,0,2,0,0,0,0,1,-0.38809201,25.385227,0,0,37.956833,31.488184,0,0,0,0,0,1.59188,0,25.385227,0,17.030573,0,0,52.41444,0,20.23,0.95443398,2.5849626,1.4591479,3.4464393,80.842339,70.657326,0,0,0,0,67.275421,0,13.566921,56.063999,10,1,10 OCCO,Ethylene glycol,DSSTox2DMolFile,0.037,107-21-1,9.1247578,1,1,0,0,2,0,0,0,10,2,4,4,2,13.709506,1.3709506,0,0,2,0,0,6,0,0,2,0,0,1.9747449,-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=CC=O,Glyoxal 29.2%,DSSTox2DMolFile,2.431,107-22-2,6.4575858,1,1,0,0,2,0,0,0,6,0,2,4,0,9.5097752,1.5849625,0,0,2,0,0,2,0,0,2,0,0,2.2246697,-1.7164384,-0.39042383,0.21395682,1.9490833,-2.0146315,-0.35174876,0.22556308,1.6525009,-1.472495,-0.18890496,0.37333435,2.2041028,4.1024141,1,0.33333334,0,5,2,3,0,1,0.33333334,3,0,3.4142137,1.9711971,1.1547005,1.4142135,1.9142135,0.80473787,0.33333334,0.5,0,0,0.94611794,3,0,-0.62216079,-0.35337731,-0.01682017,1.304468,-0.90418315,-0.35798806,-0.032603938,1.0860661,-0.33952183,-0.16004345,0.093625739,1.5513679,2.8572228,2.6916833,2.6916833,0.28379998,0.28379998,-0.28604996,0,1.6140369,1.3158523,0,14,14,1,0,4,3,4,2.1760001,1.176,0.78399998,0.63974398,2,0,1,0,-0.2,0.34435999,1.3822521,0,1,0,1,0,1,0,0,0,0.55889785,-0.55889785,0.5,0.5,0,0,0,0,0,44.116947,0,0,0,0,0,0,27.133842,0,0,0.38082162,0.38082162,1,0.61917835,0.61917835,0,27.133842,27.133842,71.250793,44.116947,44.116947,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,71.250793,0,0,0,71.250793,0,2,1,0,0,0,1,-0.61580002,0,0,88.01487,0,0,0,0,0,0,0,1.2128,47.724434,0,0,0,0,0,0,40.29044,34.139999,0.95443398,2.5849626,1.4591479,3.4464393,71.250793,59.210377,27.133842,0,0,0,0,44.116947,27.133842,58.035999,10,1,10 O/N=C/C,Acetaldehyde oxime,DSSTox2DMolFile,2.891,107-29-9,8.7559652,1,1,0,0,2,0,0,0,9,1,3,4,1,14.919684,1.6577427,0,0,2,0,0,5,0,1,1,0,0,2.1664503,-2.1476135,-0.25885332,0.34040961,2.1398337,-2.1193218,-0.21200384,0.41454744,2.1949346,-1.8941445,-0.14979099,0.46557179,2.4087148,5.4660349,0,0,0,8,1,3,1,0,0,7,0,3.4142137,2.4717774,1.5773503,1.7071068,1.9142135,1.0355492,0.57735026,0.70710677,0,0,0.85214299,3,0,-0.76327044,-0.26115307,-0.0015843958,1.4859174,-0.77371031,-0.17744711,0.066979088,1.5389631,-0.46716991,-0.11214931,0.10095797,1.7478825,2.8270216,3.4463038,1.1223661,-0.63016158,-0.27224466,0.11165057,0,0.90671337,1.5425439,-0.00054657558,10.262113,14,1.0177515,3.7798913,4,3,4,2.997,1.95075,2.023,1.4615995,2,1,1,0,0.417,0.55432999,1.6047659,0,1,1,1,0,0,0,0,0,0.1603283,-0.1603283,0.65121818,0.62084317,0,29.408449,20.299505,0,0,0,0,0,27.850786,0,0,0,0,0,1,0.3590928,0,0,0.64090717,0,77.558739,27.850786,0,0,49.707954,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,77.558739,0,0,0,77.558739,0,2,0,0,0,0,1,0.46630001,0,0,42.818459,0,0,19.399862,0,0,0,33.326015,1.67948,0,19.399862,25.604103,0,0,0,0,50.540371,32.59,0.95443398,2.5849626,1.4591479,3.4464393,77.558739,63.402504,10.885262,0,0,0,29.408449,20.299505,27.850786,59.068001,10,1,10 OC(CC(O)C)(C)C,2 4-Pentanediol 2-methyl-,DSSTox2DMolFile,1.043,107-41-5,21.499102,1,1,0,0,2,0,0,0,22,2,4,8,6,27.294752,1.2406706,0,0,6,0,0,14,0,0,2,0,0,3.3889241,-2.674355,0.025443064,0.094623096,2.6609564,-2.6892688,-0.10277617,0.123,2.6672611,-2.4435658,0.1057,0.16924109,2.8870194,15.304898,2,0.2857143,0,21,0,7,4,2,0.2857143,21,0,6.7844572,5.678884,4.7844572,4.7844572,3.4165022,2.8209577,2.3391519,2.3391519,1,1,0.78055644,4,0,-0.80468118,-0.16286762,-0.1282468,2.3006232,-0.87616736,-0.27101329,-0.037,2.3245971,-0.52981681,-0.054299999,-0.047758494,2.500798,2.6733797,4.1610994,1.9862124,0.53060621,0.53060621,-0.39509982,0,0,3.2563384,0,14,14,1,0,8,2.52,7.1999998,8,2.52,7.1999998,2.52,2,2,1,0,0.67500001,-0.36886001,3.2295461,0,1,0,1,0,2,0,0,0,0.4486489,-0.4486489,0.34446582,0.50281376,88.225349,15.808495,0,8.458519,0,0,0,0,0,0,0,27.133842,0,0,0.805668,0.19433202,0.19433202,0.19433202,0.805668,0,112.49236,27.133842,27.133842,27.133842,112.49236,0,0.5,1,0,0,0,0,1,0,0,0,1,0,139.62621,0,0,0,139.62621,0,2,0,0,0,0,1,0.52819997,50.770454,0,6.4686494,0,0,0,0,0,18.868406,99.978043,3.2595601,0,50.770454,0,6.4686494,0,18.868406,0,99.978043,40.459999,0.75787848,3.8073549,1.9505627,5.6538725,139.62621,133.32027,0,0,0,0,112.49236,0,27.133842,118.17599,66,5,34 NC(CC(C)(C)C)(C)C,Butylamine 1 1 3 3-tetramethyl- (6CI 7CI 8CI),DSSTox2DMolFile,3.72,107-45-9,27.849068,1,1,0,0,1,0,0,0,28,1,2,9,8,29.895315,1.0676898,0,0,8,0,0,19,0,1,0,0,0,3.746418,-2.7832828,0.023490928,0.028783953,2.7168655,-2.8082449,0.123,0.123,2.8001788,-2.5233355,0.1057,0.1057,2.9761469,20.110933,1,0.125,0,27,0,8,4,2,0.25,27,0,7.7071066,7.2844572,6.7071066,6.7071066,3.7071068,3.4957819,3.2071068,3.2071068,0,0,0.66295272,4,0,-0.84038579,-0.13650908,-0.13527399,2.5326245,-1.3633907,-0.037,-0.037,2.6111958,-0.53346825,-0.054299999,-0.054299999,2.7531962,2.0814888,1.3698432,0.71316487,-0.71584201,2.4771059,-1.7488726,0,0,4.1368465,0.9993701,14,3.7995565,1.0052861,4.3936887,9,2.3195267,8,9,2.3195267,8,2.3195267,1,2,1,0,2.3970001,-2.0109601,4.059926,0,1,0,1,0,2,0,0,0,0.13433889,-0.13433889,0.57384175,1,162.85074,0,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.098245598,0,0,0.90175438,0,180.59323,17.742489,0,0,162.85074,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.59323,0,0,0,180.59323,0,2,0,0,0,0,1,2.1599,32.897186,0,0,0,0,0,0,0,18.868406,166.63008,4.23384,0,0,0,0,32.897186,18.868406,0,166.63008,26.02,0.71696228,4,1.94368,6.0215983,180.59323,166.06764,0,0,0,0,162.85074,0,17.742489,129.24699,88,6,42 S(C(C)(C)C)C(C)(C)C,tert-Butyl sulfide (8CI),DSSTox2DMolFile,3.701,107-47-1,28.982273,0,0,1,1,0,0,0,0,27,0,0,9,9,29.323313,1.0860486,0,0,8,0,0,18,0,0,0,0,1,3.746418,-2.7043824,0.024279302,0.024279302,2.6494613,-2.6174126,0.123,0.123,2.7633457,-2.4075027,0.1057,0.1057,2.9705782,21.957726,0,0,0,26,0,8,4,2,0.25,26,0,7.7071066,8.2247448,7,7,3.7071068,4.2247448,3,3,0,0,0.7175594,4,0,-0.7884829,-0.1357207,-0.1357207,2.4246256,-0.78165483,-0.037,-0.037,2.5608041,-0.52597791,-0.054299999,-0.054299999,2.7011478,1.4279069,0.92282093,0.92282093,2.3272622,2.3272622,-2.1536548,0,0,4.4561396,0,14,14,1,0,9,2.3195267,8,10.724609,2.8291419,9.9756947,3.3712714,0,0,1,0,4.296,-2.54568,4.48943,0,1,0,1,0,2,0,0,0,0.14358017,-0.14358017,0.27378607,1,176.4507,0,0,0,0,0,0,0,0,19.760618,0,0,0,0,1,0.1007109,0,0,0.89928907,0,196.21132,19.760618,0,0,176.4507,0,0.5,1,0,0,0,0,1,0,0,0,1,0,196.21132,0,0,0,196.21132,0,2,0,0,0,0,0,3.3166001,0,0,0,0,0,0,0,0,0,232.17563,4.7097998,0,0,0,0,0,0,0,232.17563,0,0.71696228,4,1.94368,6.0215983,196.21132,178.59706,0,0,0,0,196.21132,0,0,146.298,88,6,42 P(OP(=O)(OCC)OCC)(=O)(OCC)OCC,Pyrophosphoric acid tetraethyl ester,DSSTox2DMolFile,5.3470001,107-49-3,40.28986,0,0,1,2,6,0,0,0,37,0,6,17,8,60.659729,1.6394521,0,0,8,0,0,20,0,0,7,2,0,4.649375,-2.5002882,-0.15714978,0.043868553,2.5865479,-2.4697971,-0.029900044,0.123,2.7511578,-2.2528484,0.1057,0.10756677,2.8417339,48.320141,10,0.625,0,36,0,16,8,10,0.625,36,0,13.363961,12.369447,6.8284273,6.8284273,7.9497476,8.3649082,2.8284271,2.8284271,0,0,0.98367167,8,0,-0.76030481,-0.35810339,-0.11613145,2.3827217,-1.3048289,-0.26638153,-0.037,2.4909649,-0.51723373,-0.12643628,-0.054299999,2.6110871,7.1746645,9.2932434,9.2932434,1.2980651,1.2980651,-2.2792106,2.6816804,0,6.8657308,0,14,14,1,0,17,8.1632652,6.4793386,20.632442,10.029411,8.0376434,12.172426,7,0,1,0,0.51999998,-1.3075401,6.8379073,0,1,0,1,0,10,0,0,0,1.4423028,-1.4423028,0.30453745,0.18361042,117.6338,0,88.233894,0,0,0,37.426136,0,6.8281875,31.458273,0,0,18.663887,0,0.81318533,0.1896801,0.062162362,0.1868147,0.8103199,0.12465233,244.15416,56.950348,18.663887,56.090023,243.29384,37.426136,0.5,1,0,0,0,0,1,0,0,0,1,0,300.24417,0,0,0,300.24417,0,4,0,0,0,0,0.7647059,1.2248,44.867531,0,30.529894,83.705032,0,0,0,0,0,166.69374,6.1429,75.397423,0,0,0,0,0,83.705032,166.69374,80.290001,0.50210387,5,2.8505118,7.9095678,300.24417,274.51132,50.122162,0,0,0,205.86769,44.254326,50.122162,290.189,528,22,74 O=C(CCC)C,2-Pentanone,DSSTox2DMolFile,1.842,107-87-9,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.6925194,-2.5123069,0.022987852,0.034134164,2.504638,-2.4209237,0.123,0.123,2.6127267,-2.2747476,0.1057,0.1057,2.7488413,11.89007,2,0.40000001,0,15,1,5,4,2,0.40000001,14,0,4.9915638,4.3224621,3.9142137,3.9915638,2.7700555,2.2647843,2.0606601,2.1927054,0,0,0.70608479,4,0,-0.77566552,-0.13701215,-0.12586583,2.0048616,-0.81077009,-0.037,-0.037,2.0890355,-0.52306736,-0.054299999,-0.054299999,2.2234607,1.6577394,2.4568417,2.4568417,1.2020844,1.2020844,-0.94385588,0,0.68980402,2.5446455,0,14,14,1,0,6,3.2,5.3333335,5.03652,2.57372,4.1069999,2.1604321,1,0,1,0,1.0140001,-0.65359998,2.6582634,0,1,0,1,0,2,0,0,0,0.2960476,-0.2960476,0.51034415,1,45.216946,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.3755,0,5.6876111,23.862217,0,0,0,0,0,37.736813,66.652031,2.5589001,23.862217,0,0,0,0,37.736813,5.6876111,66.652031,17.07,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,13.566921,0,0,0,90.433891,8.458519,13.566921,86.133995,32,3,20 O=C(OC=C)C,Acetic acid ethenyl ester,DSSTox2DMolFile,3.573,108-05-4,12.644758,1,1,0,0,1,0,0,0,12,0,1,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.7259755,-2.1520064,-0.35550198,0.29327071,2.2255025,-2.1811678,-0.28333294,0.31221306,2.2155523,-1.9295164,-0.14113572,0.38457388,2.4460144,9.4332418,0,0,0,11,2,5,1,2,0.40000001,9,0,4.9915638,3.6009536,2.784457,3.284457,2.7700555,1.5521989,0.90824831,1.2844571,0,0,0.80165303,4,0,-0.73564643,-0.36251917,-0.013060428,1.6574668,-0.82995504,-0.26944754,0.015958225,1.6821549,-0.46897197,-0.16261734,0.069576778,1.8892281,2.2039661,3.1055715,3.1055715,0.84265304,0.84265304,-0.76468092,0,1.8216211,2.252496,0,14,14,1,0,6,3.2,5.3333335,4.2896795,2.1016474,3.2082205,1.5025655,2,0,1,0,0.42699999,-0.17752001,2.3160627,1,1,0,1,0,1,0,0,0,0.53779566,-0.53779566,0.51456243,0.50938302,29.408449,0,51.466923,0,0,14.708499,0,0,0,0,0,0,16.070677,0,0.72433567,0.14393213,0.14393213,0.27566433,0.8560679,0.1317322,80.875374,16.070677,16.070677,30.779177,95.58387,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,111.65455,0,0,0,111.65455,0,2,1,0,0,0,0.5,0.69300002,0,7.7454643,34.862103,0,0,0,0,19.701038,0,65.426811,2.1963,34.862103,0,0,0,0,19.701038,7.7454643,65.426811,26.299999,0.85240519,3.321928,1.9086127,4.7417293,111.65455,99.846184,13.566921,0,0,0,80.875374,17.212255,13.566921,86.089996,32,3,20 O=C(CC(C)C)C,2-Pentanone 4-methyl-,DSSTox2DMolFile,2.2709999,108-10-1,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.9953787,-2.6064346,0.023243632,0.034395758,2.5811751,-2.5233707,0.123,0.123,2.6719556,-2.3646882,0.1057,0.1057,2.8272371,14.076484,2,0.33333334,0,18,1,6,4,2,0.33333334,17,0,5.8618073,5.1927052,4.7844572,4.8618073,3.1258976,2.6206264,2.4165022,2.5485475,0,0,0.6976012,4,0,-0.78901267,-0.13675636,-0.12560424,2.1607177,-0.8113308,-0.037,-0.037,2.2394176,-0.53048784,-0.054299999,-0.054299999,2.3784072,1.6568246,2.4672601,2.4672601,1.7274432,1.7274432,-1.2859603,0,0.68980455,2.9990313,0,14,14,1,0,7,3.0612245,6,6.0467501,2.569653,4.8770623,2.2197213,1,0,1,0,1.372,-1.16882,3.0876813,0,1,0,1,0,2,0,0,0,0.2960476,-0.2960476,0.51034367,1,61.02544,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.5,1,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,2,1,0,0,0,1,1.6215,0,5.6876111,23.862217,0,4.4107962,0,0,0,18.868406,99.978043,3.0136001,23.862217,0,4.4107962,0,0,18.868406,5.6876111,99.978043,17.07,0.80309099,3.5849626,1.956067,5.2303886,128.26782,126.23975,13.566921,0,0,0,106.24239,8.458519,13.566921,100.161,48,4,26 O(C(C)C)C(C)C,Propane 2 2'-oxybis-,DSSTox2DMolFile,2.1140001,108-20-3,20.697102,1,1,0,0,1,0,0,0,21,0,1,7,6,23.425922,1.1155201,0,0,6,0,0,14,0,0,1,0,0,2.9532232,-2.6106184,-0.010568507,0.025440929,2.5557938,-2.5920353,0.10153278,0.123,2.5867352,-2.365896,0.1057,0.10601114,2.7927973,17.220898,2,0.33333334,0,20,0,6,4,2,0.33333334,20,0,5.8618073,5.5629487,5.1547008,5.1547008,3.1258976,2.7808056,2.309401,2.309401,0,0,0.67835915,4,0,-0.81885326,-0.17393765,-0.13455907,2.1711717,-0.83038396,-0.074586451,-0.037,2.2292454,-0.525792,-0.064370327,-0.054299999,2.3783424,1.4622165,1.976884,1.976884,1.2262613,1.2262613,-0.95312536,0,0,3.0762413,0,14,14,1,0,7,3.0612245,6,7,3.0612245,6,3.0612245,1,0,1,0,1.814,-1.04202,3.1379895,0,1,0,1,0,2,0,0,0,0.35871941,-0.35871941,0.32136539,1,117.6338,0,16.917038,0,0,0,0,0,0,0,0,0,0,2.503756,0.98173171,0.018268313,0.018268313,0.018268313,0.98173171,0,134.55084,2.503756,2.503756,2.503756,134.55084,0,0.5,1,0,0,0,0,1,0,0,0,1,0,137.0546,0,0,0,137.0546,0,2,0,0,0,0,0,1.8198,0,0,23.937187,0,0,0,0,0,0,133.30406,3.1357,10.999887,0,0,12.937299,0,0,0,133.30406,9.2299995,0.80309099,3.5849626,1.956067,5.2303886,137.0546,129.8206,2.503756,0,0,0,134.55084,0,2.503756,102.17699,48,4,26 Cc1cc(C)ccc1,Benzene 1 3-dimethyl-,DSSTox2DMolFile,3.822,108-38-3,20.747931,1,1,0,0,0,0,6,0,18,0,0,8,8,17.839369,0.99107605,0,0,8,0,0,10,0,0,0,0,0,2.3050578,-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,3.2869999,108-39-4,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.3050578,-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 Oc1cc(O)ccc1,1 3-Benzenediol,DSSTox2DMolFile,3.302,108-46-3,16.164759,1,1,0,0,2,0,6,0,14,2,4,8,6,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.3050578,-2.1693695,-0.87551117,0.8761124,2.1322494,-1.9700719,-0.81139475,0.84904242,2.3790448,-1.8555076,-0.69520259,1.0306195,2.4450631,6.5592418,0,0,6,14,0,8,0,0,0,8,0,5.9831276,4.2038283,3.309401,3.9831276,3.7876937,2.2685809,1.8213673,2.6329932,0,0,0.83034712,4,0,-0.76506907,-0.49931419,0.2158127,1.8941683,-0.76453787,-0.35057425,0.17057143,2.1126347,-0.43065318,-0.27356306,0.3212254,2.1847968,1.7215518,4.9430375,1.2960355,0.87958956,0.87898666,-0.93561196,0,3.4368148,3.0384791,-0.0073559778,9.1301527,14,1.0444216,0.0044015832,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,2,2,1,0,1.327,-0.66097999,3.030412,0,1,6,1,1,0,0,0,0,0.37977064,-0.37977064,0.35007128,0.5,47.425484,15.808495,16.917038,0,0,0,0,0,0,0,27.133842,0,0,0,1,0.25291398,0,0,0.74708599,0,107.28486,27.133842,0,0,80.151016,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,0,1,0,0,1,1.0978,50.770454,0,0,0,0,0,0,70.572739,0,10.486856,2.97716,0,50.770454,0,10.486856,0,70.572739,0,0,40.459999,0.8112781,4,1.892153,5.6637831,107.28486,125.3259,0,0,0,0,80.151016,0,27.133842,110.112,61,7,36 Brc1ccccc1,Benzene bromo-,DSSTox2DMolFile,4.448,108-86-1,16.943966,1,1,0,0,0,0,6,0,12,0,0,7,7,15.900134,1.3250113,0,1,6,0,0,5,0,0,0,0,0,2.2149367,-2.1358457,-0.6540603,0.68741018,2.0808952,-1.9355369,-0.48179331,0.88434678,2.3024695,-1.8013905,-0.44643256,0.93858725,2.4353304,6.7560349,0,0,6,12,0,7,1,0,0,6,0,5.112884,5.3507123,3.3867514,4.112884,3.3938468,2.8926642,1.9106836,2.8164966,0,0,1.0619605,4,0,-0.74793333,-0.39286789,0.070500128,1.8057312,-0.54721069,-0.23635679,0.2688227,2.0277011,-0.40277147,-0.19314188,0.31302336,2.1495357,0.31449646,1.3067092,1.3067092,2.6716971,2.6716971,-2.3588564,0,3.1803448,3.2438416,0,14,14,1,0,5.1428571,2.34375,1.5,5.141417,2.3429689,1.4994118,1.7208828,0,0,1,0,2.704,-2.47527,3.4754064,0,1,6,1,1,0,0,0,0,0.048998896,-0.048998896,0.70544416,1,81.294678,0,0,0,0,0,0,43.624847,0,0,0,0,0,0,1,0.34922361,0,0,0.65077639,0,124.91953,43.624847,0,0,81.294678,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,124.91953,0,0,0,124.91953,0,3,0,1,0,0,1,2.4491,0,0,0,0,0,3.0551045,0,88.215919,0,45.954094,3.4142001,0,0,3.0551045,0,0,88.215919,0,45.954094,0,0.86312056,3.8073549,1.7608353,5.2548308,124.91953,143.10324,0,0,0,0,124.91953,0,0,157.00999,42,5,30 Cc1ccccc1,Benzene methyl-,DSSTox2DMolFile,3.4300001,108-88-3,17.654345,1,1,0,0,0,0,6,0,15,0,0,7,7,14.951875,0.99679166,0,0,7,0,0,8,0,0,0,0,0,2.2149367,-2.2771544,-0.56293941,0.62065506,2.2125566,-2.1165175,-0.45844588,0.72257251,2.374078,-1.9832569,-0.42775959,0.76281023,2.5191238,8.745656,0,0,6,15,0,7,1,0,0,9,0,5.112884,4.3867512,4.3867512,5.112884,3.3938468,2.4106836,2.4106836,3.3938468,0,0,0.6482805,4,0,-0.76475024,-0.35698646,0.065668993,1.9496228,-0.60382301,-0.23618266,0.14718729,2.1151311,-0.47889233,-0.19226439,0.16977976,2.2481236,0,1.3826352,1.3826352,2.3543277,2.3543277,-2.6436093,0,3.0649538,3.0827408,0,14,14,1,0,5.1428571,2.34375,1.5,3.4588785,1.4524976,0.84567261,0.7177161,0,0,1,0,2.3749001,-1.8588001,3.1883111,0,1,6,1,1,0,0,0,0,0.031026663,-0.031026663,1,0.70421827,29.408449,0,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.73424369,0,0,0.26575631,0,110.65946,81.251015,0,0,29.408449,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,110.65946,0,0,0,110.65946,0,3,0,1,0,0,0,1.99502,0,0,0,0,3.185575,0,0,88.215919,0,33.326015,3.1178999,0,0,0,3.185575,0,88.215919,0,33.326015,0,0.86312056,3.8073549,1.7608353,5.2548308,110.65946,129.69232,0,0,0,0,110.65946,0,0,92.140999,42,5,30 Cc1ccncc1,Pyridine 4-methyl-,DSSTox2DMolFile,2.3640001,108-89-4,16.327551,1,1,0,0,1,0,6,0,14,0,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-2.2538145,-0.43705383,0.48955682,2.2062161,-2.117955,-0.37958431,0.57990164,2.3455238,-1.9741368,-0.29800799,0.63564116,2.4968195,8.9724493,0,0,6,14,0,7,1,0,0,8,0,5.112884,4.2566147,3.809401,4.4057775,3.3938468,2.2604146,1.7440169,2.3938468,0,0,0.6965661,4,0,-0.75498581,-0.31352529,0.019793618,1.8979706,-0.72459579,-0.23630098,0.097302571,2.0256391,-0.47872671,-0.16213821,0.1232691,2.1821933,2.0948112,1.9994335,1.9994335,1.5454994,1.5572264,-1.4966964,0,3.0630114,2.9600253,0.026960978,14,8.557395,1.1320318,0.016293835,5.1428571,2.34375,1.5,3.3841679,1.4141724,0.81847239,0.68368524,1,0,1,0,1.1429,-0.60066003,3.0468397,0,1,6,1,1,0,0,0,0,0.26110119,-0.26110119,0.37747967,0.92814171,61.02544,40.59901,0,0,0,0,0,2.2085397,0,0,0,5.6825762,0,0,0.94811171,0.072054744,0.051888295,0.051888295,0.92794526,0,103.83299,7.8911157,5.6825762,5.6825762,101.62445,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,109.51556,0,0,0,109.51556,0,3,0,1,0,0,0.71428573,1.39002,0,16.78553,0,0,3.185575,0,0,69.71508,0,33.326015,2.8973999,0,16.78553,0,3.185575,0,69.71508,0,33.326015,12.89,0.86312056,3.8073549,1.7608353,5.2548308,109.51556,123.5676,5.6825762,0,0,0,103.83299,0,5.6825762,93.128998,42,5,30 Clc1ccccc1,Benzene chloro-,DSSTox2DMolFile,3.645,108-90-7,16.073965,1,1,0,0,0,0,6,0,12,0,0,7,7,15.900134,1.3250113,0,0,6,1,0,5,0,0,0,0,0,2.2149367,-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 O=C1CCCCC1,Cyclohexanone,DSSTox2DMolFile,2.1930001,108-94-1,18.02993,1,1,0,0,1,0,0,0,17,0,1,7,5,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.1526928,-2.6835322,-0.38652208,0.28538379,2.6701188,-2.5785532,-0.30751857,0.29612753,2.7861004,-2.4392064,-0.19842924,0.45772663,2.9191022,11.89007,0,0,0,17,1,7,0,0,0,16,0,5.112884,4.4437823,4.0355339,4.112884,3.3938468,2.911231,2.7071068,2.8164966,0,0,0.74476486,4,0,-0.78132397,-0.33103374,-0.034630295,2.2418814,-0.81105137,-0.21170175,-0.015355478,2.3392537,-0.52293354,-0.17201675,0.12871689,2.4636126,1.6593854,2.4876921,2.4876921,0.93162793,0.93162793,-1.0058842,0,0.68980587,2.8292012,0,14,14,1,0,5.1428571,2.34375,1.5,4.4425101,1.9673907,1.2192656,1.2485933,1,0,1,0,0.995,-0.75332999,2.9370539,0,1,6,1,1,2,0,0,0,0.29606012,-0.29606012,0.50883943,1,47.425484,31.616989,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.86576432,0.1342357,0.1342357,0.1342357,0.86576432,0,87.500992,13.566921,13.566921,13.566921,87.500992,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,101.06792,0,0,0,101.06792,0,3,1,1,0,0,1,1.5196,0,5.6876111,23.862217,0,0,0,0,0,94.342026,0,2.8092,23.862217,0,0,0,0,94.342026,5.6876111,0,17.07,0.86312056,3.8073549,1.7608353,5.2548308,101.06792,118.24537,13.566921,0,0,0,79.042473,8.458519,13.566921,98.144997,42,5,30 Oc1ccccc1,Phenol pure,DSSTox2DMolFile,3.4949999,108-95-2,15.362758,1,1,0,0,1,0,6,0,13,1,2,7,6,17.086166,1.3143204,0,0,6,0,0,6,0,0,1,0,0,2.2149367,-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 Cc1cnccc1,Pyridine 3-methyl-,DSSTox2DMolFile,2.8110001,108-99-6,16.327551,1,1,0,0,1,0,6,0,14,0,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-2.2476654,-0.413719,0.44767997,2.2054484,-2.1183186,-0.35255998,0.54003638,2.3392556,-1.9714764,-0.26553401,0.59921831,2.49224,8.9724493,0,0,6,14,0,7,1,0,0,8,0,5.112884,4.2566147,3.809401,4.4057775,3.3938468,2.2604146,1.7440169,2.3938468,0,0,0.6965661,4,0,-0.75382936,-0.32125035,0.0083270092,1.8935906,-0.7245993,-0.23668787,0.088672772,2.0190759,-0.47888327,-0.15156884,0.11189465,2.1775517,2.1015313,2.0445342,2.0445342,1.277711,1.2895921,-1.3902252,0,3.0630114,2.9600253,0.027324531,14,8.5514154,1.1335057,0.016516618,5.1428571,2.34375,1.5,3.3841679,1.4141724,0.81847239,0.68368524,1,0,1,0,1.1418999,-0.28720999,3.0468397,0,1,6,1,1,0,0,0,0,0.24646257,-0.24646257,0.4011232,0.98452431,45.216946,40.59901,0,0,0,0,0,18.017035,0,0,0,5.6825762,0,0,0.94811171,0.21640404,0.051888295,0.051888295,0.78359598,0,103.83299,23.69961,5.6825762,5.6825762,85.815956,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,109.51556,0,0,0,109.51556,0,3,0,1,0,0,1,1.39002,0,16.78553,0,0,3.185575,0,0,69.71508,0,33.326015,2.8973999,0,16.78553,0,3.185575,0,69.71508,0,33.326015,12.89,0.86312056,3.8073549,1.7608353,5.2548308,109.51556,123.5676,5.6825762,0,0,0,103.83299,0,5.6825762,93.128998,42,5,30 CN1CCNCC1,Piperazine 1-methyl-,DSSTox2DMolFile,1.6390001,109-01-3,19.001516,1,1,0,0,2,0,0,0,19,1,3,7,5,24.081432,1.2674438,0,0,5,0,0,12,0,2,0,0,0,2.1229179,-2.739176,-0.10442776,0.043885879,2.6245465,-2.9010553,-0.066829458,0.123,2.4871731,-2.4508076,0.1057,0.13925028,2.9027867,15.758484,0,0,0,19,0,7,1,0,0,19,0,5.112884,4.7756405,3.8284271,3.8284271,3.3938468,2.7867758,1,1,0,0,0.73395622,4,0,-0.85769475,-0.30785173,-0.11611412,2.2482615,-1.1542183,-0.30416608,-0.037,2.1596186,-0.5129351,-0.085362867,-0.054299999,2.4851403,4.2428732,1.8459677,1.4310675,-2.7753348,-0.21849605,-0.32056391,0,0,2.9357905,1.0064644,14,4.3533497,2.1120629,3.6396604,5.1428571,2.34375,1.5,5.1428571,2.34375,1.5,1.7219387,2,1,1,0,-0.57599998,0.59579003,2.9451628,0,1,6,1,1,2,0,0,0,0.48414934,-0.48414934,0.21900894,0.55568433,0,74.498474,40.59901,0,0,0,0,0,0,0,0,5.6825762,0,0,0.95295101,0.04704896,0.04704896,0.04704896,0.95295101,0,115.09749,5.6825762,5.6825762,5.6825762,115.09749,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,120.78006,0,0,0,120.78006,0,3,0,1,0,0,1,-0.4786,18.01075,3.1243138,0,73.758316,0,32.897186,0,0,0,0,3.03667,0,3.1243138,18.01075,0,0,0,73.758316,32.897186,15.27,0.86312056,3.8073549,1.7608353,5.2548308,120.78006,119.99216,0,0,0,0,115.09749,0,5.6825762,100.165,42,5,30 Cc1ncccc1,Pyridine 2-methyl-,DSSTox2DMolFile,2.016,109-06-8,16.327551,1,1,0,0,1,0,6,0,14,0,1,7,6,18.14171,1.2958364,0,0,6,0,0,7,0,1,0,0,0,2.2149367,-2.2267966,-0.48914817,0.52955121,2.1983354,-2.1197834,-0.41202155,0.60712516,2.3135326,-1.9599537,-0.33955461,0.68261647,2.4741604,8.9724493,0,0,6,14,0,7,1,0,0,8,0,5.112884,4.2566147,3.809401,4.4057775,3.3938468,2.2704809,1.7886752,2.4855986,0,0,0.6965661,4,0,-0.75539333,-0.33714971,0.024108842,1.8843149,-0.73005944,-0.24336487,0.092861511,2.0039933,-0.47982073,-0.17352597,0.1409892,2.1668122,2.1185331,2.0692818,2.0692818,1.2001851,1.276675,-1.3880266,0,3.0630124,2.9600255,0.16362597,14,7.7085481,1.5614798,0.10652234,5.1428571,2.34375,1.5,3.3841679,1.4141724,0.81847239,0.68368524,1,0,1,0,1.1039,-0.44013,3.0462399,0,1,6,1,1,0,0,0,0,0.24813892,-0.24813892,0.39673844,1,47.425484,56.407505,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.94811171,0.051888295,0.051888295,0.051888295,0.94811171,0,103.83299,5.6825762,5.6825762,5.6825762,103.83299,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,109.51556,0,0,0,109.51556,0,3,0,1,0,0,0.71428573,1.39002,0,16.78553,0,0,2.7567475,0,0,70.143913,0,33.326015,2.8973999,0,16.78553,0,2.7567475,0,70.143913,0,33.326015,12.89,0.86312056,3.8073549,1.7608353,5.2548308,109.51556,123.5676,5.6825762,0,0,0,103.83299,0,5.6825762,93.128998,42,5,30 CC1NCCNC1,Piperazine 2-methyl-,DSSTox2DMolFile,1.65,109-07-9,19.001516,1,1,0,0,2,0,0,0,19,2,4,7,5,24.081432,1.2674438,0,0,5,0,0,12,0,2,0,0,0,2.1229179,-2.7416265,-0.46989173,0.5456894,2.6407218,-2.9410274,-0.46611345,0.57665408,2.509985,-2.4565785,-0.3758865,0.63331932,2.9164708,14.438484,0,0,0,19,0,7,1,0,0,19,0,5.112884,4.6986704,3.6986706,3.6986706,3.3938468,2.8349338,1.4855986,1.4855986,1,1,0.74988788,4,0,-0.84675699,-0.33292851,0.075626023,2.2593746,-1.1706109,-0.36164743,0.13384336,2.1725752,-0.5136252,-0.1978029,0.14100957,2.4950545,4.1952105,2.013119,1.2047161,-2.9740591,-0.24642925,-0.28328267,0,0,2.9357905,1.0079815,14,4.2451119,2.1187162,3.7885604,5.1428571,2.34375,1.5,5.1428571,2.34375,1.5,1.7219387,2,2,1,0,-0.382,0.39952999,2.9366241,0,1,6,1,1,2,0,0,0,0.43154582,-0.43154582,0.2491167,0.50164443,29.408449,6.6995511,60.898518,0,0,0,0,0,0,0,0,11.365152,0,0,0.89512801,0.10487198,0.10487198,0.10487198,0.89512801,0,97.006516,11.365152,11.365152,11.365152,97.006516,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,108.37167,0,0,0,108.37167,0,3,0,1,0,0,0.5714286,-0.4323,36.0215,0,3.9819686,55.318733,0,0,0,0,0,33.326015,3.0334401,0,0,36.0215,3.9819686,0,0,55.318733,33.326015,24.059999,0.86312056,3.8073549,1.7608353,5.2548308,108.37167,117.44289,0,0,0,0,97.006516,0,11.365152,100.165,42,5,30 O=C(OCCCC)CCC,Butanoic acid butyl ester,DougDB3DMolFile,4.0949998,109-21-7,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.9841359,-2.5781994,-0.14560896,0.049918368,2.5519307,-2.5158248,-0.018695548,0.123,2.6461091,-2.3418775,0.066797122,0.1057,2.7865317,20.365313,5,0.55555558,0,25,1,9,4,6,0.66666669,24,0,7.8199911,6.8520303,6.0355339,6.112884,4.8080606,3.9646904,3.267767,3.3224618,0,0,0.73631227,8,0,-0.78595537,-0.29372877,-0.11008163,2.2251809,-0.84530467,-0.18882653,-0.037,2.2928655,-0.53018069,-0.10529885,-0.054299999,2.4332471,2.4053855,3.7590089,3.7590089,2.018482,2.018482,-1.6643332,0,0.95507771,4.123518,0,14,14,1,0,10,7.1111112,7,9.0641108,6.368185,6.2069221,5.7721939,2,0,1,0,2.4990001,-1.76726,4.2393041,0,1,0,1,0,5,0,0,0,0.56560075,-0.56560075,0.48064908,0.53281146,106.24239,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.5,2.1298001,0,7.7454643,34.862103,20.926258,0,0,0,0,75.473625,66.652031,4.0774999,34.862103,0,0,0,0,75.473625,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.7736359,6.2592897,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,150,8,36 O=C(O)CCCC,Pentanoic acid,DSSTox2DMolFile,3.1229999,109-52-4,17.07193,1,1,0,0,2,0,0,0,17,2,4,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.7140133,-2.565371,-0.33626133,0.31047586,2.5450172,-2.4471569,-0.27678496,0.3031517,2.6742289,-2.3300469,-0.16736105,0.42283639,2.7793903,11.89007,3,0.5,0,16,1,6,4,3,0.5,15,0,5.6986704,4.4767823,3.6213202,3.6986706,3.2700555,2.4883912,2.0606601,2.115355,0,0,0.80190569,5,0,-0.78797644,-0.3408702,0.017196003,2.0585992,-0.872527,-0.22528064,0.012818723,2.1535578,-0.52815527,-0.17385323,0.11766192,2.2650783,2.2716279,4.6587706,1.8518453,0.9191221,0.99829161,-0.75877833,0,0.95450389,2.7602839,-0.99022818,4.9942393,14,1.0564882,2.7592018,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,2,1,1,0,1.28,-0.82595003,2.8122103,0,1,0,1,0,3,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,61.02544,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.76174331,0.22863746,0.11431873,0.23825672,0.77136254,0.12393799,90.400856,27.133842,13.566921,28.275419,91.542435,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,118.67628,0,0,0,118.67628,0,3,0,0,0,0,0,1.2612,0,7.7454643,23.862217,25.385227,0,0,0,0,56.605217,33.326015,2.71608,23.862217,0,25.385227,0,0,56.605217,7.7454643,33.326015,37.299999,0.80309099,3.5849626,2.2125823,5.195847,118.67628,114.79279,0,0,0,0,76.833931,14.708499,27.133842,102.133,52,4,24 O=C(OCCC)C,Acetic acid propyl ester,DSSTox2DMolFile,3.2309999,109-60-4,17.07193,1,1,0,0,1,0,0,0,17,0,1,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.7140133,-2.4964352,-0.14579119,0.048720915,2.4735878,-2.4656434,-0.018812038,0.123,2.5396028,-2.2662394,0.066781051,0.1057,2.7022767,13.80607,2,0.33333334,0,16,1,6,3,3,0.5,15,0,5.6986704,4.73071,3.9142137,3.9915638,3.2700555,2.4040303,1.7071068,1.7844571,0,0,0.77764767,5,0,-0.77337438,-0.29506955,-0.11127909,1.9681284,-0.84514976,-0.18959111,-0.037,2.0077789,-0.52353865,-0.10535799,-0.054299999,2.1739738,2.3952384,3.5850666,3.5850666,0.73876405,0.73876405,-0.74716932,0,0.95508713,2.7603621,0,14,14,1,0,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,2,0,1,0,1.14,-0.53504997,2.8359392,0,1,0,1,0,2,0,0,0,0.56557661,-0.56557661,0.48161569,0.53281689,45.216946,0,29.408449,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.5714286,0.95950001,0,7.7454643,34.862103,20.926258,0,0,0,0,18.868406,66.652031,2.6924,34.862103,0,0,0,0,18.868406,28.671722,66.652031,26.299999,0.80309099,3.5849626,2.2125823,5.195847,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,102.133,52,4,24 BrCCCBr,Propane 1 3-dibromo-,DSSTox2DMolFile,5.052,109-64-8,15.380758,1,1,0,0,0,0,0,0,11,0,0,5,5,15.789085,1.4353714,0,2,3,0,0,6,0,0,0,0,0,2.1906097,-2.456605,-0.048318151,0.038217146,2.4431748,-2.4205782,0.123,0.56639642,2.5219469,-2.1918809,0.1057,0.60599309,2.7365606,9.1392422,2,0.5,0,10,0,4,4,2,0.5,10,0,4.1213202,6.0492425,2.1213202,2.1213202,2.4142137,3.7774603,1,1,0,0,1.5365669,4,0,-0.75592935,-0.20771903,-0.12178285,1.7714322,-0.7746433,-0.037,0.28715181,1.9309798,-0.50287062,-0.054299999,0.34999606,2.087425,0.69141078,1.2703273,1.2703273,2.5478334,2.5478334,-2.0000231,0,0,2.7329731,0,14,14,1,0,5,4,4,12.666942,12.83648,17.600939,32.519787,0,0,1,0,2.2520001,-1.97937,3.0686362,1,1,0,1,0,2,0,0,0,0.16150665,-0.16150665,0.42425641,0.5,15.808495,31.704325,0,0,0,0,0,0,87.249695,0,0,0,0,0,1,0.64743298,0,0,0.35256702,0,134.76251,87.249695,0,0,47.512821,0,0.5,1,0,0,0,0,1,0,0,0,1,0,134.76251,0,0,0,134.76251,0,2,1,0,0,0,1,2.1663001,0,0,0,37.475868,0,0,0,0,18.868406,91.908188,3.2205,0,0,0,0,0,18.868406,37.475868,91.908188,0,0.90438145,3,1.8464394,4.1464396,134.76251,127.45361,0,0,0,0,134.76251,0,0,201.88899,20,2,14 BrCCCC,Butane 1-bromo-,DSSTox2DMolFile,3.572,109-65-9,16.091137,1,1,0,0,0,0,0,0,14,0,0,5,5,16.773643,1.1981174,0,1,4,0,0,9,0,0,0,0,0,2.1906097,-2.5590038,-0.024560096,0.034563944,2.5063822,-2.4342551,0.123,0.41585442,2.6487772,-2.3068991,0.1057,0.43559894,2.7718015,11.128863,2,0.5,0,13,0,4,4,2,0.5,13,0,4.1213202,5.0852814,3.1213202,3.1213202,2.4142137,3.0958369,1.7071068,1.7071068,0,0,1.1219308,4,0,-0.78946757,-0.1841024,-0.12543605,1.9373268,-0.75495261,-0.037,0.15147731,2.0924339,-0.52617776,-0.054299999,0.16317742,2.1881471,0.35113755,0.81511992,0.81511992,2.3172946,2.3172946,-1.641369,0,0,2.5873656,0,14,14,1,0,5,4,4,8.2511139,7.585433,9.2303944,12.517653,0,0,1,0,2.447,-1.7282701,2.8235896,1,1,0,1,0,2,0,0,0,0.080782481,-0.080782481,0.83701205,1,61.02544,15.852162,0,0,0,0,0,0,43.624847,0,0,0,0,0,1,0.36202458,0,0,0.63797539,0,120.50245,43.624847,0,0,76.877602,0,0.5,1,0,0,0,0,1,0,0,0,1,0,120.50245,0,0,0,120.50245,0,2,1,0,0,0,1,2.1814001,0,0,0,18.737934,0,0,0,0,37.736813,79.280106,2.8701999,0,0,0,0,0,37.736813,18.737934,79.280106,0,0.90438145,3,1.8464394,4.1464396,120.50245,114.04268,0,0,0,0,120.50245,0,0,137.02,20,2,14 NCCCC,1-Butanamine,DSSTox2DMolFile,2.4360001,109-73-9,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.1906097,-2.5967069,0.022978013,0.11821323,2.522516,-2.6665342,0.123,0.2142,2.6305702,-2.341413,0.096270002,0.1057,2.7757084,11.365277,2,0.5,0,15,0,4,4,2,0.5,15,0,4.1213202,3.6986706,3.1213202,3.1213202,2.4142137,2.115355,1.7071068,1.7071068,0,0,0.67477733,4,0,-0.84124017,-0.13702199,-0.041786768,2.0088246,-1.3632396,-0.037,0.054200001,2.0879555,-0.52760249,-0.063730001,-0.054299999,2.2257185,2.0644426,1.1956458,0.49954367,-2.2592297,0.92507052,-0.60010785,0,0,2.3193038,0.99935353,14,3.8108289,1.0054085,4.3782244,5,4,4,5,4,4,4,1,2,1,0,0.77100003,-0.32609999,2.3775544,0,1,0,1,0,2,0,0,0,0.13138734,-0.13138734,0.83194047,1,61.02544,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.17909507,0,0,0.82090491,0,99.067436,17.742489,0,0,81.324944,0,0.5,1,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,1,0.74519998,32.897186,0,0,18.439579,0,0,0,0,37.736813,33.326015,2.39624,0,0,0,0,32.897186,37.736813,18.439579,33.326015,26.02,0.90438145,3,1.8464394,4.1464396,99.067436,91.957741,0,0,0,0,81.324944,0,17.742489,73.139,20,2,14 N#CCC=C,3-Butenenitrile,DSSTox2DMolFile,2.5669999,109-75-1,11.473965,1,1,0,0,1,0,0,0,10,0,1,5,3,13.60964,1.3609641,0,0,4,0,0,5,0,1,0,0,0,2.3186922,-2.1650512,-0.51405919,0.40756834,2.1896288,-2.0473037,-0.39858913,0.48979443,2.303735,-1.9209925,-0.23287122,0.66125506,2.4360909,6.1260352,1,0.25,0,9,1,4,2,2,0.5,7,1,4.1213202,2.9387774,2.4915638,3.1213202,2.4142137,1.3936567,1.17005,1.7071068,0,0,0.67477733,4,0,-0.74293751,-0.3904019,0.079680078,1.6037586,-0.59856457,-0.26486906,0.16968191,1.7248346,-0.46242812,-0.17475189,0.22234052,1.8558236,1.8505555,2.2384956,2.2384956,0.78589189,0.78589189,-0.7805571,0,1.7914459,2.0503509,0,14,14,1,0,5,4,4,2.8295984,1.8500862,1.2938941,1.0470003,1,0,1,0,0.528,-0.65951002,2.2130773,0,1,0,1,0,2,0,0,0,0.20932902,-0.20932902,0.6275689,0.93399984,0,20.299505,15.808495,0,0,0,0,45.216946,0,0,17.742489,0,0,0,1,0.63552099,0,0,0.36447901,0,99.067436,62.959435,0,0,36.108002,0,0.5,1,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,1,1.086084,0,0,0,47.661102,0,0,0,17.643185,18.868406,32.100792,2.0427001,0,31.059357,0,16.601746,0,36.511589,0,32.100792,23.790001,0.90438145,3,1.8464394,4.1464396,99.067436,91.957741,17.742489,0,0,0,61.02544,20.299505,17.742489,67.090996,20,2,14 N#CCC#N,Malonic dinitrile,DSSTox2DMolFile,5.072,109-77-3,8.8135862,1,1,0,0,2,0,0,0,7,0,2,5,1,10.896597,1.5566567,0,0,3,0,0,2,0,2,0,0,0,2.3383033,-1.9562224,-0.47607735,0.36109546,2.1319189,-1.9467338,-0.35525906,0.44340053,2.1424763,-1.7949067,-0.19520414,0.60662299,2.3007879,3.5064139,0,0,0,6,0,4,2,2,0.5,4,2,4.1213202,2.6015339,1.7071068,2.1213202,2.4142137,1.1543204,0.70710677,1,0,0,0.76902163,4,0,-0.62777543,-0.43761256,0.073980629,1.412122,-0.61297131,-0.33705863,0.15937203,1.4345419,-0.45339853,-0.16502117,0.27983215,1.6158875,3.3999658,2.6064136,2.6064136,0.33058912,0.33035696,-0.67811507,0,2.1966343,1.8124709,-0.00056493271,10.247758,14,1.0048013,0.00033688813,5,4,4,2.333504,1.405696,0.822016,0.65603948,2,0,1,0,-0.64600003,-0.2272,1.9120463,0,1,0,1,0,2,0,0,0,0.3894926,-0.3894926,0.53891093,0.5,0,40.59901,0,0,15.808495,0,0,0,0,0,35.484978,0,0,0,0.82796746,0.38615757,0,0.17203251,0.61384243,0.17203251,76.083992,35.484978,0,15.808495,56.407505,15.808495,0.5,1,0,0,0,0,1,0,0,0,1,0,91.892487,0,0,0,91.892487,0,2,0,0,0,0,1,0.423668,0,0,0,95.322205,0,0,0,0,18.868406,0,1.5843,0,62.118713,0,33.203491,0,18.868406,0,0,47.580002,0.90438145,3,1.8464394,4.1464396,91.892487,83.283745,35.484978,0,0,0,15.808495,40.59901,35.484978,66.062996,20,2,14 O(CCN)C,Ethanamine 2-methoxy-,DSSTox2DMolFile,2.1559999,109-85-3,13.183137,1,1,0,0,2,0,0,0,14,1,3,5,3,20.018757,1.4299111,0,0,3,0,0,9,0,1,1,0,0,2.1906097,-2.4823442,-0.10488277,0.097931378,2.415127,-2.7011459,0.053134471,0.1838,2.2873495,-2.2268171,0.099413335,0.10671823,2.6549833,11.094863,2,0.5,0,13,0,4,4,2,0.5,13,0,4.1213202,3.3998122,2.4142137,2.4142137,2.4142137,1.6051717,0.5,0.5,0,0,0.78532159,4,0,-0.83299154,-0.26638296,-0.062068619,1.8351257,-1.3631922,-0.15014032,0.023800001,1.7610172,-0.51249838,-0.090961479,-0.054299999,2.0452821,3.4322534,2.7619956,1.808876,-2.4710639,-0.18805042,0.12175994,0,0,2.0450153,0.99479645,14,4.7185645,1.033088,3.1348827,5,4,4,5,4,4,4,2,2,1,0,-0.708,0.57546002,2.1258366,0,1,0,1,0,2,0,0,0,0.47814173,-0.47814173,0.36425653,0.73097956,0,0,20.299505,57.716904,0,0,0,0,0,17.742489,0,0,0,2.503756,0.97451973,0.20604211,0.025480241,0.025480241,0.79395789,0,95.758896,20.246246,2.503756,2.503756,78.016411,0,0.5,1,0,0,0,0,1,0,0,0,1,0,98.262657,0,0,0,98.262657,0,2,0,0,0,0,1,-0.40849999,32.897186,0,10.999887,39.365837,0,35.383869,0,0,0,0,2.09304,10.999887,0,0,0,32.897186,0,39.365837,35.383869,35.25,0.90438145,3,1.8464394,4.1464396,98.262657,84.09166,2.503756,0,0,0,78.016411,0,20.246246,75.111,20,2,14 O(COC)C,Methane dimethoxy-,DSSTox2DMolFile,1.0369999,109-87-5,12.218344,1,1,0,0,2,0,0,0,13,0,2,5,2,17.350828,1.3346791,0,0,3,0,0,8,0,0,2,0,0,2.1906097,-2.3751621,-0.10604705,0.052440796,2.3051989,-2.4231637,0.040540904,0.123,2.2400799,-2.1371107,0.1057,0.10690007,2.5196176,12.577656,2,0.5,0,12,0,4,4,2,0.5,12,0,4.1213202,3.5236034,2.7071068,2.7071068,2.4142137,1.3938469,0,0,0,0,0.80131143,4,0,-0.80088109,-0.27165326,-0.1075592,1.7161039,-0.84297305,-0.17184202,-0.037,1.6894795,-0.50989234,-0.091478504,-0.054299999,1.9071444,2.7249441,3.0768113,3.0768113,-0.018857365,-0.018857365,0.083487444,0,0,1.8931813,0,14,14,1,0,5,4,4,5,4,4,4,2,0,1,0,0.236,0.41868001,2.0040901,0,1,0,1,0,2,0,0,0,0.6481232,-0.6481232,0.45381263,0.5,0,0,0,71.316856,0,28.308455,0,0,0,0,0,0,0,5.0075121,0.68159163,0.047857948,0.047857948,0.31840837,0.95214206,0.2705504,71.316856,5.0075121,5.0075121,33.315968,99.625313,28.308455,0.5,1,0,0,0,0,1,0,0,0,1,0,104.63283,0,0,0,104.63283,0,2,1,0,0,0,1,0.2367,0,0,21.999775,22.984112,0,70.767738,0,0,0,0,1.8885,21.999775,0,0,0,0,0,22.984112,70.767738,18.459999,0.90438145,3,1.8464394,4.1464396,104.63283,84.899574,5.0075121,0,0,0,71.316856,28.308455,5.0075121,76.095001,20,2,14 N(CC)CC,Ethanamine N-ethyl-,DSSTox2DMolFile,1.932,109-89-7,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.1906097,-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 [nH]1cccc1,1H-Pyrrole,DSSTox2DMolFile,2.5039999,109-97-7,11.473965,1,1,0,0,0,0,5,0,10,1,1,5,4,13.60964,1.3609641,0,0,4,0,0,5,0,1,0,0,0,2.2340245,-1.965297,-0.73671037,0.59976035,2.0586405,-1.8730423,-0.64291137,0.66888118,2.198611,-1.6158153,-0.59254318,0.69909602,2.3847339,6.1260352,0,0,5,10,0,5,0,0,0,5,0,3.5355339,2.809401,2.309401,2.8284271,2.5,1.5773503,1,1.5,0,0,0.71724766,2,0,-0.87334192,-0.40856051,0.097373948,1.7006197,-0.79774106,-0.30215162,0.15352327,1.8301454,-0.44784555,-0.24100538,0.14340216,1.9988383,0,2.9855771,0.58224356,0.89238203,0.89238203,-0.81609946,0,2.3738959,2.1285565,0,14,14,1,0,3.2,1.4400001,0.63999999,1.8888316,0.70649964,0.22721164,0.26689178,1,1,1,0,0.676,0.1719,2.1944911,0,1,5,1,1,0,0,0,0,0.24231696,-0.24231696,0.40828046,1,31.616989,40.59901,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.9270516,0.072948396,0.072948396,0.072948396,0.9270516,0,72.216003,5.6825762,5.6825762,5.6825762,72.216003,0,0,0,0,0,0,0,1,0,0,0,1,0,77.898575,0,0,0,77.898575,0,2,0,1,0,0,1,1.0147001,0,0,16.78553,0,0,0,0,69.71508,0,0,2.0792699,0,0,16.78553,0,0,69.71508,0,0,15.79,0.9709506,3.321928,1,4.2402239,77.898575,86.51265,0,0,0,5.6825762,72.216003,0,5.6825762,67.090996,15,0,20 O1CCCC1,Furan tetrahydro-,DSSTox2DMolFile,1.524,109-99-9,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,4,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.0833333,-2.4346879,-0.1582123,0.055964366,2.6251862,-2.3804545,0.026888777,0.123,2.6680434,-2.2206104,0.1057,0.10710008,2.8600302,10.661656,0,0,0,13,0,5,0,0,0,13,0,3.5355339,3.2366755,2.8284271,2.8284271,2.5,2.0773504,1.5,1.5,0,0,0.75547987,2,0,-0.82325912,-0.31588575,-0.10403564,2.0307374,-0.83771926,-0.1894695,-0.037,2.0798078,-0.52623183,-0.099425673,-0.054299999,2.2375486,1.4207889,1.8143892,1.8143892,0.19926219,0.19926219,-0.29834709,0,0,1.9976398,0,14,14,1,0,3.2,1.4400001,0.63999999,3.2,1.4400001,0.63999999,0.92159998,1,0,1,0,0.74000001,-0.28556001,2.095674,0,1,5,1,1,1,0,0,0,0.35377476,-0.35377476,0.40206456,1,31.616989,0,44.116947,0,0,0,0,0,0,0,0,0,0,2.503756,0.96799809,0.032001916,0.032001916,0.032001916,0.96799809,0,75.73394,2.503756,2.503756,2.503756,75.73394,0,0,0,0,0,0,0,1,0,0,0,1,0,78.237694,0,0,0,78.237694,0,2,0,1,0,0,1,0.79680002,0,0,10.999887,41.852516,0,0,0,0,37.736813,0,2.0053,10.999887,0,0,0,0,37.736813,41.852516,0,9.2299995,0.9709506,3.321928,1,4.2402239,78.237694,84.771286,2.503756,0,0,0,75.73394,0,2.503756,72.106995,15,0,20 o1cccc1,Furan,DSSTox2DMolFile,3.0480001,110-00-9,10.509172,1,1,0,0,0,0,5,0,9,0,0,5,2,12.529325,1.3921472,0,0,4,0,0,4,0,0,1,0,0,2.2340245,-1.8375767,-0.64199477,0.7544533,2.0394692,-1.7089005,-0.5327419,0.85835785,2.1959798,-1.5795152,-0.49782312,0.90091789,2.3197765,6.2888279,0,0,5,9,0,5,0,0,0,4,0,3.5355339,2.7176495,2.309401,2.8284271,2.5,1.4714046,1,1.5,0,0,0.75547987,2,0,-0.85168517,-0.37774134,0.14895241,1.6380341,-0.54883218,-0.26199931,0.23836119,1.7950066,-0.43700972,-0.21572703,0.26829016,1.9046676,0.37244153,1.4616541,1.4616541,1.2035543,1.2035543,-0.96633768,0,2.2696626,1.9627273,0,14,14,1,0,3.2,1.4400001,0.63999999,2.1701837,0.85613567,0.30490369,0.37159434,1,0,1,0,0.74199998,-0.98352998,2.0753572,0,1,5,1,1,0,0,0,0,0.44732565,-0.44732565,0.40185899,1,31.616989,0,0,44.116947,0,0,0,0,0,0,0,0,0,2.503756,0.96799809,0.032001916,0.032001916,0.032001916,0.96799809,0,75.73394,2.503756,2.503756,2.503756,75.73394,0,0,0,0,0,0,0,1,0,0,0,1,0,78.237694,0,0,0,78.237694,0,2,0,1,0,0,1,1.2796,0,0,0,0,0,9.5073462,0,75.099228,0,0,1.8708,9.5073462,0,0,0,0,75.099228,0,0,13.14,0.9709506,3.321928,1,4.2402239,78.237694,84.771286,0,0,0,0,31.616989,46.620705,0,68.074997,15,0,20 S(SC(C)(C)C)C(C)(C)C,Disulfide bis(1 1-dimethylethyl),DSSTox2DMolFile,5.1149998,110-06-5,31.882275,0,0,1,1,0,0,0,0,28,0,0,10,10,33.547287,1.1981174,0,0,8,0,0,18,0,0,0,0,2,3.5630016,-2.6502786,0.024304042,0.024304042,2.6093612,-2.5564051,0.123,0.123,2.7504718,-2.3575861,0.1057,0.1057,2.9458635,21.957726,1,0.11111111,0,27,0,9,5,3,0.33333334,27,0,8.4142132,9.4494896,7,7,4.2071066,5.7247448,3,3,0,0,0.79797423,5,0,-0.78014076,-0.13569596,-0.13569596,2.3549368,-0.77674854,-0.037,-0.037,2.5253708,-0.51756197,-0.054299999,-0.054299999,2.6614227,2.8096366,1.1933445,1.1933445,2.3411534,2.3411534,-2.5598636,0,0,5.1073632,0,14,14,1,0,10,2.9387755,9.1428576,13.580247,4.1326528,13.224489,5.6122446,0,0,1,0,5.2480001,-3.6494801,5.1721025,0,1,0,1,0,3,0,0,0,0.16785023,-0.16785023,0.29133838,0.5,176.4507,0,0,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.19767441,0,0,0.80232561,0,219.92406,43.473358,0,0,176.4507,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,219.92406,0,0,0,219.92406,0,3,1,0,0,0,1,3.9647999,0,0,0,0,0,0,0,0,0,260.31958,5.4689999,0,0,0,0,0,0,0,260.31958,0,0.68007702,4.1699252,2.2580113,6.3054485,219.92406,200.78343,0,0,0,0,219.92406,0,0,178.364,127,7,46 O=C(CCC(C)C)C,2-Hexanone 5-methyl-,DSSTox2DMolFile,2.8559999,110-12-3,22.457102,1,1,0,0,1,0,0,0,22,0,1,8,6,25.153042,1.1433201,0,0,7,0,0,14,0,0,1,0,0,2.9516256,-2.6531866,0.023233356,0.034151215,2.6105037,-2.5435061,0.123,0.123,2.7242835,-2.407032,0.1057,0.1057,2.8592684,16.262897,3,0.42857143,0,21,1,7,5,3,0.42857143,20,0,6.5689139,5.8998122,5.4915638,5.5689139,3.6258976,3.1206264,2.9165022,3.0485475,0,0,0.69128907,5,0,-0.79898471,-0.13676664,-0.12584879,2.2551408,-0.81087655,-0.037,-0.037,2.3514276,-0.53338492,-0.054299999,-0.054299999,2.472398,1.6569253,2.5547082,2.5547082,2.2315404,2.2315404,-1.6131908,0,0.68980449,3.4534168,0,14,14,1,0,8,3.9375,7.1999998,7.054143,3.4012969,6.10812,2.9991543,1,0,1,0,1.814,-1.68404,3.5502746,0,1,0,1,0,3,0,0,0,0.2960476,-0.2960476,0.51034415,1,76.833931,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,1,0,0,0,1,2.0116,0,5.6876111,23.862217,0,4.4107962,0,0,0,37.736813,99.978043,3.4753001,23.862217,0,4.4107962,0,0,37.736813,5.6876111,99.978043,17.07,0.75787848,3.8073549,2.2623148,5.6119804,144.07632,144.76721,13.566921,0,0,0,122.05088,8.458519,13.566921,114.188,74,5,30 O=C(OCC)CCCCCCCCC(=O)OCC,Decanedioic acid diethyl ester,DSSTox2DMolFile,4.9759998,110-40-7,45.18462,0,0,1,2,2,0,0,0,44,0,2,18,12,56.700588,1.2886498,0,0,14,0,0,26,0,0,4,0,0,3.1183138,-2.6917791,-0.23037392,0.056303322,2.6484709,-2.5502954,-0.089663543,0.123,2.7989748,-2.4460094,0.047343146,0.1057,2.8936522,34.171383,11,0.64705884,0,43,2,17,9,13,0.7647059,41,0,13.639982,11.704061,10.071068,10.225768,8.7019072,7.0151672,5.6213202,5.73071,0,0,0.76651859,15,0,-0.80001324,-0.38246715,-0.10369667,2.5279641,-0.84556401,-0.26866218,-0.037,2.6290874,-0.53239095,-0.13124155,-0.054299999,2.7383196,4.8070083,7.4455776,7.4455776,3.2002666,3.2002666,-2.9080346,0,1.9101812,7.168438,0,14,14,1,0,18,13.432098,13.287197,16.193439,12.004395,11.816969,10.799581,4,0,1,0,3.3380001,-3.2895601,7.3053274,0,1,0,1,0,11,1,0,0,1.1311992,-1.1311992,0.24032502,0.26640528,153.66786,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.78843027,0.11046651,0.11046651,0.2115697,0.88953346,0.10110319,229.40181,32.141354,32.141354,61.558353,258.81882,29.416998,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,290.96014,0,0,0,290.96014,0,8,0,0,0,0,0.33333334,3.2334001,0,15.490929,69.724205,41.852516,0,0,0,0,150.94725,66.652031,7.0201998,69.724205,0,0,0,0,150.94725,57.343445,66.652031,52.599998,0.48445687,5.0874629,3.6882412,7.9610715,290.96014,302.86282,27.133842,0,0,0,229.40181,34.424511,27.133842,258.358,891,17,70 O=C(CCCCC)C,2-Heptanone,DSSTox2DMolFile,2.9400001,110-43-0,22.457102,1,0,0,1,1,0,0,0,22,0,1,8,6,25.153042,1.1433201,0,0,7,0,0,14,0,0,1,0,0,2.7370529,-2.6262171,0.022977512,0.034142766,2.5851974,-2.489588,0.123,0.123,2.7299464,-2.3804171,0.1057,0.1057,2.8337262,16.262897,4,0.5714286,0,21,1,7,6,4,0.5714286,20,0,6.4057775,5.7366753,5.3284273,5.4057775,3.7700555,3.2647843,3.0606601,3.1927054,0,0,0.69128907,6,0,-0.79641092,-0.13702248,-0.12585723,2.2189741,-0.81082296,-0.037,-0.037,2.3328159,-0.53081852,-0.054299999,-0.054299999,2.4362824,1.6571537,2.5731056,2.5731056,2.2264676,2.2264676,-1.6086504,0,0.68980438,3.4534168,0,14,14,1,0,8,5.1428571,7.1999998,7.054143,4.4425101,6.10812,3.9172628,1,0,1,0,1.898,-1.68404,3.5840502,0,1,0,1,0,4,0,0,0,0.2960476,-0.2960476,0.51034415,1,76.833931,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,1,0,0,0,1,2.1557,0,5.6876111,23.862217,0,0,0,0,0,75.473625,66.652031,3.4823,23.862217,0,0,0,0,75.473625,5.6876111,66.652031,17.07,0.75787848,3.8073549,2.4620872,5.5870352,144.07632,144.76721,13.566921,0,0,0,122.05088,8.458519,13.566921,114.188,79,5,28 C(CCC)CC,n-Hexane,DSSTox2DMolFile,4.5370002,110-54-3,19.895102,1,1,0,0,0,0,0,0,20,0,0,6,6,17.625818,0.88129091,0,0,6,0,0,14,0,0,0,0,0,2.3390923,-2.653856,0.022977512,0.026519943,2.5807822,-2.477951,0.123,0.123,2.756022,-2.4025209,0.1057,0.1057,2.8336561,15.304898,3,0.60000002,0,19,0,5,5,3,0.60000002,19,0,4.8284273,4.8284273,4.8284273,4.8284273,2.9142137,2.9142137,2.9142137,2.9142137,0,0,0.60478747,5,0,-0.80246991,-0.1370225,-0.13348006,2.1740434,-0.61692977,-0.037,-0.037,2.3311949,-0.53195995,-0.054299999,-0.054299999,2.3876305,0,0.38151175,0.38151175,3.3715639,3.3715639,-3.0728967,0,0,2.8961442,0,14,14,1,0,6,5,5.3333335,6,5,5.3333335,5,0,0,1,0,4.1093998,-2.93274,2.9927115,0,1,0,1,0,3,0,0,0,0,0,0,0,122.05088,0,0,0,0,0,0,122.05088,0,0,0,0,0,0,1,0,0,0,1,0,122.05088,0,0,0,122.05088,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,122.05088,0,0,0,122.05088,0,3,0,0,0,0,0,2.5866001,0,0,0,0,0,0,0,0,75.473625,66.652031,2.9816,0,0,0,0,0,75.473625,0,66.652031,0,0.85240519,3.321928,2.1492555,4.7043028,122.05088,119.15922,0,0,0,0,122.05088,0,0,86.178001,35,3,18 ClCCCCCl,Butane 1 4-dichloro-,DSSTox2DMolFile,3.391,110-56-5,16.734344,1,1,0,0,0,0,0,0,14,0,0,6,6,19.302969,1.3787835,0,0,4,2,0,8,0,0,0,0,0,2.3390923,-2.5424557,-0.069000095,0.042944118,2.5228589,-2.4724388,0.123,0.47902769,2.614929,-2.298425,0.1057,0.42020941,2.7738504,9.5856562,3,0.60000002,0,13,0,5,5,3,0.60000002,13,0,4.8284273,5.0962138,2.8284271,2.8284271,2.9142137,3.1035674,1.5,1.5,0,0,0.99192911,5,0,-0.76928371,-0.22715107,-0.11705589,1.9484411,-0.75913984,-0.037,0.23508884,2.0743291,-0.51924694,-0.054299999,0.22836865,2.1892958,0.72378677,1.5937057,1.5937057,2.1351807,2.1351807,-1.6773559,0,0,2.7966242,0,14,14,1,0,6,5,5.3333335,9.6623602,8.9139929,10.48589,14.355034,0,0,1,0,2.2820001,-1.52464,3.0607047,1,1,0,1,0,3,0,0,0,0.2274254,-0.2274254,0.41731116,0.5,31.616989,36.239403,0,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.46578303,0,0,0.53421694,0,127.02029,59.163895,0,0,67.856392,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.02029,0,0,0,127.02029,0,3,1,0,0,0,1,2.2442,0,0,0,38.366875,0,0,0,0,37.736813,78.297287,3.0674,0,0,0,0,0,37.736813,38.366875,78.297287,0,0.85240519,3.321928,2.1492555,4.7043028,127.02029,119.91784,0,0,0,0,127.02029,0,0,127.014,35,3,18 O=CCCCC,Valeraldehyde,DSSTox2DMolFile,3.825,110-62-3,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.366889,-2.5695698,-0.15713541,0.033870585,2.5311272,-2.4333005,-0.062084936,0.123,2.6741979,-2.3275509,0.036070101,0.1057,2.775985,11.89007,3,0.60000002,0,15,1,5,4,3,0.60000002,14,0,4.8284273,4.1069188,3.6986706,3.8284271,2.9142137,2.3510573,2.115355,2.2071068,0,0,0.70608479,5,0,-0.78978026,-0.22212556,-0.12612942,2.0262723,-0.80803144,-0.18335183,-0.037,2.1399624,-0.52807879,-0.099733651,-0.054299999,2.2414808,1.6185127,2.3372753,2.3372753,1.5017909,1.5017909,-1.0325773,0,0.6898253,2.5446484,0,14,14,1,0,6,5,5.3333335,5.03652,4.0214376,4.1069999,3.375675,1,0,1,0,1.53,-0.86265999,2.6916287,0,1,0,1,0,3,0,0,0,0.28829727,-0.28829727,0.71934009,1,61.02544,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.68321532,0.12063847,0.12063847,0.31678471,0.87936151,0.19614623,76.833931,13.566921,13.566921,35.625397,98.89241,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,3,1,0,0,0,1,1.3755,0,0,44.007435,0,0,0,0,0,56.605217,33.326015,2.5589001,23.862217,0,0,0,0,56.605217,0,53.471233,17.07,0.85240519,3.321928,2.1492555,4.7043028,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,86.133995,35,3,18 OCCNCC,Ethanol 2-(ethylamino)-,DSSTox2DMolFile,1.78,110-73-6,16.276724,1,1,0,0,2,0,0,0,17,2,4,6,4,23.433121,1.3784188,0,0,4,0,0,11,0,1,1,0,0,2.3390923,-2.5693376,-0.40069044,0.45651087,2.4788392,-2.7381935,-0.39456129,0.42773527,2.3925974,-2.2988706,-0.29698369,0.54277611,2.7373798,12.685277,3,0.60000002,0,16,0,5,5,3,0.60000002,16,0,4.8284273,4.0685339,3.1213202,3.1213202,2.9142137,2.2304413,1.2071068,1.2071068,0,0,0.76830274,5,0,-0.84742236,-0.30339384,0.049390547,1.9947759,-1.1530674,-0.30355036,-0.012618373,1.9353747,-0.5160625,-0.17703182,0.10889762,2.2138813,3.4126892,3.0251832,1.4485667,-2.3705127,0.022614649,-0.059310663,0,0,2.4994009,0.99605531,14,4.5977302,1.0261073,3.3000004,6,5,5.3333335,6,5,5.3333335,5,2,2,1,0,-0.454,0.51784998,2.5850427,0,1,0,1,0,3,0,0,0,0.43409568,-0.43409568,0.46259463,0.50406396,29.408449,20.299505,20.299505,0,22.058474,0,0,0,0,0,0,19.249496,0,0,0.62891066,0.17292747,0.17292747,0.37108934,0.8270725,0.19816187,70.007462,19.249496,19.249496,41.307972,92.065933,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,111.31543,0,0,0,111.31543,0,3,0,0,0,0,1,-0.4118,43.395977,0,0,57.805416,0,0,0,0,0,33.326015,2.5629499,0,25.385227,18.01075,0,0,0,57.805416,33.326015,32.259998,0.85240519,3.321928,2.1492555,4.7043028,111.31543,101.58755,0,0,0,0,92.065933,0,19.249496,89.138,35,3,18 C1CCCCC1,Cyclohexane,DSSTox2DMolFile,3.2980001,110-82-7,18.561516,1,1,0,0,0,0,0,0,18,0,0,6,6,16.529325,0.91829586,0,0,6,0,0,12,0,0,0,0,0,2,-2.76859,-0.22319753,0.2650395,2.696121,-2.5924313,-0.11953773,0.36851043,2.8717132,-2.5133388,-0.12845843,0.3602463,2.9527752,13.118484,0,0,0,18,0,6,0,0,0,18,0,4.2426405,4.2426405,4.2426405,4.2426405,3,3,3,3,0,0,0.6482805,3,0,-0.79948467,-0.22674184,-0.040144987,2.2932022,-0.61544013,-0.11727784,0.060697339,2.4513817,-0.52932274,-0.11943489,0.05009155,2.5121527,0,0.4075875,0.4075875,2.8281024,2.8281024,-2.8784759,0,0,2.7263141,0,14,14,1,0,4.1666665,2.2222223,1.3333334,4.1666665,2.2222223,1.3333334,1.5432099,0,0,1,0,3.6154001,-2.8306999,2.8077815,0,1,6,1,1,2,0,0,0,0,0,0,0,94.850967,0,0,0,0,0,0,94.850967,0,0,0,0,0,0,1,0,0,0,1,0,94.850967,0,0,0,94.850967,0,0,0,0,0,0,0,1,0,0,0,1,0,94.850967,0,0,0,94.850967,0,3,0,1,0,0,0,2.3406,0,0,0,0,0,0,0,0,113.21043,0,2.7702,0,0,0,0,0,113.21043,0,0,0,0.91829586,3.5849626,1.5219281,4.7821221,94.850967,111.16484,0,0,0,0,94.850967,0,0,84.161995,27,3,24 O1COCOC1,1 3 5-Trioxane,DSSTox2DMolFile,1.1799999,110-88-3,11.686758,1,1,0,0,3,0,0,0,12,0,3,6,0,18,1.5,0,0,3,0,0,6,0,0,3,0,0,2,-2.4820061,-0.18525748,0.087299407,2.4445903,-2.5570509,-0.0051360056,0.123,2.349308,-2.2594922,0.1057,0.10756677,2.6423588,12.307242,0,0,0,12,0,6,0,0,0,12,0,4.2426405,3.3460653,2.1213202,2.1213202,3,1.7320508,0,0,0,0,0.95961255,3,0,-0.76558298,-0.34957397,-0.072700597,1.8511201,-0.84539241,-0.24967201,-0.037,1.7911381,-0.50953406,-0.13018197,-0.054299999,2.0303624,3.8258028,3.8690205,3.8690205,-0.83312577,-0.83312577,0.37979966,0,0,1.9034483,0,14,14,1,0,4.1666665,2.2222223,1.3333334,4.1666665,2.2222223,1.3333334,1.5432099,3,0,1,0,0.022,0.71619999,1.9629288,0,1,6,1,1,2,0,0,0,0.89374757,-0.89374757,0.33333334,0.33333334,0,0,0,0,0,84.925362,0,0,0,0,0,0,7.5112681,0,0,0.081258573,0.081258573,1,0.91874141,0.91874141,0,7.5112681,7.5112681,92.43663,84.925362,84.925362,0,0,0,0,0,0,1,0,0,0,1,0,92.43663,0,0,0,92.43663,0,3,1,1,0,0,1,-0.077699997,0,0,32.999664,68.952332,0,0,0,0,0,0,1.7855999,32.999664,0,0,0,0,0,68.952332,0,27.690001,0.91829586,3.5849626,1.5219281,4.7821221,92.43663,87.566589,7.5112681,0,0,0,0,84.925362,7.5112681,90.077995,27,3,24 O=C(CC/C=C(\C)/C)C,5-Hepten-2-one 6-methyl-,DSSTox2DMolFile,3.168,110-93-0,24.217102,1,1,0,0,1,0,0,0,23,0,1,9,7,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,2.952271,-2.4825158,-0.00097366201,0.033341721,2.477864,-2.3932381,0.123,0.13287735,2.5860393,-2.2246788,0.1057,0.18144441,2.7370718,16.262897,3,0.375,0,22,2,8,4,3,0.375,20,0,7.276021,6.3998122,5.9915638,6.276021,4.1258979,3.254601,3.0504768,3.5485475,0,0,0.68640929,6,0,-0.78542739,-0.19846211,-0.12665828,2.1738937,-0.8107661,-0.069795676,-0.037,2.2912621,-0.5028286,-0.054299999,-0.023986841,2.4182742,1.65341,2.9918468,2.9918468,2.2243447,2.2243447,-1.7671493,0,1.3829538,3.8310416,0,14,14,1,0,9,4.8395061,8,7.2997561,3.809427,6.1160107,3.0897653,1,0,1,0,0.96100003,-1.47702,3.9846382,0,1,1,1,0,3,0,0,0,0.37800992,-0.37800992,0.40058634,0.78314465,74.625397,45.216946,0,8.458519,0,0,0,18.017035,0,0,0,0,13.566921,0,0.91514564,0.19754194,0.084854342,0.084854342,0.80245805,0,146.31789,31.583956,13.566921,13.566921,128.30086,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,3,1,0,0,0,0,2.3218,0,5.6876111,23.862217,0,0,3.185575,0,17.643185,37.736813,99.978043,3.9346001,23.862217,0,0,3.185575,0,55.379993,5.6876111,99.978043,17.07,0.71696228,4,2.5130155,5.9492674,159.88481,163.29469,13.566921,0,0,0,137.85938,8.458519,13.566921,126.199,108,6,34 BrCCCCCC,Hexane 1-bromo-,DSSTox2DMolFile,4.6799998,111-25-1,22.278309,1,0,0,1,0,0,0,0,20,0,0,7,7,22.823071,1.1411536,0,1,6,0,0,13,0,0,0,0,0,2.4474728,-2.6486435,-0.024560107,0.034566827,2.5863659,-2.499249,0.123,0.41584259,2.7454467,-2.3958166,0.1057,0.43557268,2.8462043,15.501691,4,0.66666669,0,19,0,6,6,4,0.66666669,19,0,5.5355339,6.499495,4.5355339,4.5355339,3.4142137,4.0958371,2.7071068,2.7071068,0,0,1.0057735,6,0,-0.79939407,-0.1841023,-0.12543318,2.1780894,-0.75505924,-0.037,0.14743413,2.3330696,-0.53096902,-0.054299999,0.15163597,2.413528,0.3508589,0.94662941,0.94662941,3.337431,3.337431,-2.303148,0,0,3.4961371,0,14,14,1,0,7,6,6,9.9318075,9.0577278,9.6787872,12.851374,0,0,1,0,3.3310001,-2.7587099,3.7504284,1,1,0,1,0,4,0,0,0,0.080782481,-0.080782481,0.83701205,1,92.642426,15.852162,0,0,0,0,0,0,43.624847,0,0,0,0,0,1,0.28678024,0,0,0.71321976,0,152.11945,43.624847,0,0,108.49459,0,0.5,1,0,0,0,0,1,0,0,0,1,0,152.11945,0,0,0,152.11945,0,3,1,0,0,0,1,2.9616001,0,0,0,18.737934,0,0,0,0,75.473625,79.280106,3.7936001,0,0,0,0,0,75.473625,18.737934,79.280106,0,0.80309099,3.5849626,2.398303,5.1689868,152.11945,151.09763,0,0,0,0,152.11945,0,0,165.07399,56,4,22 O(CCO)CCO,Ethanol 2 2'-oxybis-,DSSTox2DMolFile,0.15000001,111-46-6,16.11393,1,0,0,1,3,0,0,0,17,2,5,7,4,23.512699,1.3831,0,0,4,0,0,10,0,0,3,0,0,2.4474728,-2.4925916,-0.52340388,0.53366905,2.4681909,-2.604403,-0.54301119,0.42935055,2.3487246,-2.26301,-0.36240304,0.60624975,2.6806271,12.84807,4,0.66666669,0,16,0,6,6,4,0.66666669,16,0,5.5355339,4.1311026,2.8284271,2.8284271,3.4142137,2.2098057,1,1,0,0,0.89819461,6,0,-0.80675596,-0.37688848,0.1071858,1.9581822,-0.91003108,-0.42655048,-0.013315413,1.8774189,-0.51944107,-0.22056502,0.14926822,2.1491859,3.9560208,5.5597439,3.0664642,-0.52789336,-0.52789336,0.44338581,0,0,2.5276642,0,14,14,1,0,7,6,6,7,6,6,6,3,2,1,0,-1.1799999,0.67189997,2.5917959,0,1,0,1,0,4,0,0,0,0.78341091,-0.78341091,0.27315941,0.44445199,0,0,0,44.116947,44.116947,0,0,0,0,0,0,27.133842,0,2.503756,0.37428004,0.2514399,0.2514399,0.62571996,0.74856007,0.37428004,44.116947,29.637598,29.637598,73.754547,88.233894,44.116947,0.5,1,0,0,0,0,1,0,0,0,1,0,117.8715,0,0,0,117.8715,0,3,0,0,0,0,1,-1.0124,50.770454,0,10.999887,83.705032,0,0,0,0,0,0,2.4990599,10.999887,50.770454,0,0,0,0,83.705032,0,49.689999,0.80309099,3.5849626,2.398303,5.1689868,117.8715,106.92671,2.503756,0,0,0,88.233894,0,29.637598,106.12099,56,4,22 S(CCC)CCC,Propyl sulfide (8CI),DSSTox2DMolFile,3.7360001,111-47-7,22.795101,1,0,0,1,0,0,0,0,21,0,0,7,7,23.425922,1.1155201,0,0,6,0,0,14,0,0,0,0,1,2.4474728,-2.5761199,-0.0051079537,0.037617795,2.5158536,-2.4736593,0.123,0.20647763,2.6459372,-2.2904158,0.1057,0.21181253,2.8301678,17.584898,4,0.66666669,0,20,0,6,6,4,0.66666669,20,0,5.5355339,6.0531721,4.8284273,4.8284273,3.4142137,4.1462646,2.4142137,2.4142137,0,0,0.73569626,6,0,-0.78333294,-0.18058325,-0.1223822,2.1098328,-0.76913184,-0.037,0.03200886,2.2533376,-0.52522135,-0.054299999,0.038180042,2.3881989,1.402938,0.77819985,0.77819985,1.8257978,1.8257978,-1.6794056,0,0,3.547368,0,14,14,1,0,7,6,6,8.802083,7.8649998,8.2265625,9.8897686,0,0,1,0,2.7539999,-1.64038,3.7159393,0,1,0,1,0,4,0,0,0,0.14025204,-0.14025204,0.41037062,1,90.433891,35.569111,0,0,0,0,0,0,0,19.760618,0,0,0,0,1,0.13556619,0,0,0.86443383,0,145.76363,19.760618,0,0,126.003,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.76363,0,0,0,145.76363,0,3,0,0,0,0,0,2.5395999,0,0,0,34.467129,0,0,0,0,37.736813,98.871574,3.7908001,0,0,0,0,0,37.736813,34.467129,98.871574,0,0.80309099,3.5849626,2.398303,5.1689868,145.76363,141.54211,0,0,0,0,145.76363,0,0,118.244,56,4,22 OCCCCCCC,Heptyl alcohol,DSSTox2DMolFile,3.507,111-70-6,23.790688,1,0,0,1,1,0,0,0,24,1,2,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,1,0,0,2.5300605,-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 BrCCCCCCCC,Octane 1-bromo-,DSSTox2DMolFile,5.3629999,111-83-1,28.465481,0,0,1,2,0,0,0,0,26,0,0,9,9,28.724564,1.1047909,0,1,8,0,0,17,0,0,0,0,0,2.5950828,-2.6911919,-0.024560107,0.034566827,2.6246023,-2.5305235,0.123,0.41584253,2.7909939,-2.4376819,0.1057,0.43557248,2.8825655,19.874519,6,0.75,0,25,0,8,8,6,0.75,25,0,6.9497476,7.9137087,5.9497476,5.9497476,4.4142137,5.0958371,3.7071068,3.7071068,0,0,0.93536854,8,0,-0.80203199,-0.1841023,-0.12543318,2.3373818,-0.75506943,-0.037,0.14623691,2.4929187,-0.53173411,-0.054299999,0.14718468,2.5657067,0.3508338,1.0820928,1.0820928,4.3564024,4.3564024,-3.3462698,0,0,4.4049082,0,14,14,1,0,9,8,8,11.777784,10.843335,11.208486,14.190051,0,0,1,0,4.2150002,-3.78915,4.6749597,1,1,0,1,0,6,0,0,0,0.080782481,-0.080782481,0.83701205,1,124.25941,15.852162,0,0,0,0,0,45.216946,43.624847,0,0,0,0,0,1,0.23743168,0,0,0.7625683,0,183.73643,43.624847,0,0,140.11159,0,0.5,1,0,0,0,0,1,0,0,0,1,0,183.73643,0,0,0,183.73643,0,4,1,0,0,0,1,3.7418001,0,0,0,18.737934,0,0,0,0,113.21043,79.280106,4.717,0,0,0,0,0,113.21043,18.737934,79.280106,0,0.71696228,4,2.7942088,5.9168892,183.73643,188.15257,0,0,0,0,183.73643,0,0,193.12799,120,6,30 NCCCCCCCC,1-Octanamine,DSSTox2DMolFile,4.3959999,111-86-4,27.849068,1,0,0,1,1,0,0,0,28,1,2,9,8,29.895315,1.0676898,0,0,8,0,0,19,0,1,0,0,0,2.5950828,-2.699646,0.022977512,0.11821323,2.6285481,-2.6758397,0.123,0.2142,2.7874405,-2.4455881,0.096270002,0.1057,2.8832152,20.110933,6,0.75,0,27,0,8,8,6,0.75,27,0,6.9497476,6.5270977,5.9497476,5.9497476,4.4142137,4.115355,3.7071068,3.7071068,0,0,0.66295272,8,0,-0.84146655,-0.1370225,-0.041786768,2.3705115,-1.3632635,-0.037,0.054200001,2.4976473,-0.53186125,-0.063730001,-0.054299999,2.5869448,2.0637255,1.4657894,0.76727682,-0.20579971,2.9634693,-2.3045597,0,0,4.1368465,0.99933052,14,3.8260212,1.0055779,4.3573837,9,8,8,9,8,8,8,1,2,1,0,2.539,-2.3869801,4.2288957,0,1,0,1,0,6,0,0,0,0.13138734,-0.13138734,0.83194047,1,124.25941,0,20.299505,0,0,0,0,45.216946,0,17.742489,0,0,0,0,1,0.10931814,0,0,0.89068186,0,162.30141,17.742489,0,0,144.55893,0,0.5,1,0,0,0,0,1,0,0,0,1,0,162.30141,0,0,0,162.30141,0,4,0,0,0,0,1,2.3055999,32.897186,0,0,18.439579,0,0,0,0,113.21043,33.326015,4.2430401,0,0,0,0,32.897186,113.21043,18.439579,33.326015,26.02,0.71696228,4,2.7942088,5.9168892,162.30141,166.06764,0,0,0,0,144.55893,0,17.742489,129.24699,120,6,30 OCCCCCCCC,Octyl alcohol,DSSTox2DMolFile,3.984,111-87-5,26.884274,1,0,0,1,1,0,0,0,27,1,2,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,2.5950828,-2.6925809,-0.21561094,0.28483561,2.6285851,-2.5534244,-0.1292458,0.27622572,2.7880096,-2.4430225,-0.12181763,0.34992525,2.8785484,19.677727,6,0.75,0,26,0,8,8,6,0.75,26,0,6.9497476,6.3969612,5.9497476,5.9497476,4.4142137,4.0233345,3.7071068,3.7071068,0,0,0.68640929,8,0,-0.80378687,-0.22633693,-0.023225041,2.3537512,-0.87370598,-0.12134577,-0.024761189,2.4868102,-0.53186548,-0.12005366,0.0429327,2.5652735,1.33271,2.4659612,1.3689185,2.9554472,2.9554472,-2.1737103,0,0,3.9850125,0,14,14,1,0,9,8,8,9,8,8,8,1,1,1,0,2.7609999,-2.4930799,4.1140347,0,1,0,1,0,6,0,0,0,0.22042599,-0.22042599,0.82614315,1,124.25941,0,0,22.058474,0,0,0,45.216946,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,0,0,0,0,1,2.3392,25.385227,0,0,20.926258,0,0,0,0,113.21043,33.326015,4.0461798,0,25.385227,0,0,0,113.21043,20.926258,33.326015,20.23,0.71696228,4,2.7942088,5.9168892,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,130.231,120,6,30 ClCCOCOCCCl,Ethane 1 1'-(methylenebis(oxy))bis(2-chloro-,DSSTox2DMolFile,2.973,111-91-1,21.431931,1,0,0,1,2,0,0,0,19,0,2,9,6,31.881701,1.6779842,0,0,5,2,0,10,0,0,2,0,0,2.5950828,-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(CCCCCCCCC)C,2-Undecanone,DSSTox2DMolFile,5.0549998,112-12-9,34.831448,0,0,1,2,1,0,0,0,34,0,1,12,10,36.812492,1.0827204,0,0,11,0,0,22,0,0,1,0,0,2.8215833,-2.7076459,0.022977512,0.034142766,2.6455307,-2.5439606,0.123,0.123,2.8113513,-2.4558411,0.1057,0.1057,2.8986802,25.008554,8,0.72727275,0,33,1,11,10,8,0.72727275,32,0,9.2342043,8.5651026,8.1568546,8.2342043,5.7700558,5.2647843,5.0606604,5.1927052,0,0,0.67672676,10,0,-0.8025865,-0.1370225,-0.12585723,2.4719794,-0.81082737,-0.037,-0.037,2.6092176,-0.53224349,-0.054299999,-0.054299999,2.688189,1.6570885,2.8428013,2.8428013,4.26475,4.26475,-3.6951373,0,0.68980438,5.2709594,0,14,14,1,0,12,9.090909,11.111111,11.07052,8.3203554,10.105963,7.675889,1,0,1,0,3.6659999,-3.74492,5.4308734,0,1,0,1,0,8,0,0,0,0.2960476,-0.2960476,0.51034415,1,140.06792,45.216946,0,8.458519,0,0,0,61.02544,0,0,0,0,13.566921,0,0.93455744,0.065442584,0.065442584,0.065442584,0.93455744,0,193.74338,13.566921,13.566921,13.566921,193.74338,0,0.5,1,0,0,0,0,1,0,0,0,1,0,207.3103,0,0,0,207.3103,0,5,1,0,0,0,1,3.7161,0,5.6876111,23.862217,0,0,0,0,0,150.94725,66.652031,5.3291001,23.862217,0,0,0,0,150.94725,5.6876111,66.652031,17.07,0.61674827,4.4594316,3.1631424,6.7693229,207.3103,218.87711,13.566921,0,0,0,185.28485,8.458519,13.566921,170.29599,277,9,44 O(CCOCCO)CCO,Ethanol 2 2'-(1 2-ethanediylbis(oxy))bis-,DSSTox2DMolFile,0.30899999,112-27-6,23.103102,0,0,1,2,4,0,0,0,24,2,6,10,6,33.226357,1.3844315,0,0,6,0,0,14,0,0,4,0,0,2.6476049,-2.5337296,-0.34808707,0.29770431,2.5053484,-2.6360881,-0.2645767,0.27671006,2.3938544,-2.3007483,-0.13141271,0.35936731,2.7213304,19.136898,7,0.77777779,0,23,0,9,9,7,0.77777779,23,0,7.6568542,5.9535646,4.2426405,4.2426405,4.9142137,3.2871561,1.5,1.5,0,0,0.87984556,9,0,-0.80798942,-0.36130849,0.0042386372,2.1249816,-0.9107365,-0.31843993,-0.024953039,2.0556839,-0.51932019,-0.16348371,0.048997466,2.3194418,5.3195801,7.0875721,4.5939951,-0.55136544,-0.55136544,0.31834403,0,0,3.6165326,0,14,14,1,0,10,9,9.1428576,10,9,9.1428576,9,4,2,1,0,-1.51026,0.52925998,3.7027657,0,1,0,1,0,7,0,0,0,1.1318402,-1.1318402,0.18906914,0.30773681,0,0,0,88.233894,44.116947,0,0,0,0,0,0,27.133842,0,5.0075121,0.53640169,0.19539744,0.19539744,0.46359828,0.80460256,0.26820084,88.233894,32.141354,32.141354,76.258301,132.35085,44.116947,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,164.4922,0,0,0,164.4922,0,5,0,0,0,0,1,-0.99580002,50.770454,0,21.999775,125.55755,0,0,0,0,0,0,3.58096,21.999775,50.770454,0,0,0,0,125.55755,0,58.919998,0.68007702,4.1699252,2.9572949,6.2278051,164.4922,154.64305,5.0075121,0,0,0,132.35085,0,32.141354,150.174,165,7,34 OCCCCCCCCCCC,Undecyl alcohol,DSSTox2DMolFile,5.2189999,112-42-5,36.165031,0,0,1,2,1,0,0,0,36,1,2,12,11,38.024452,1.0562348,0,0,11,0,0,24,0,0,1,0,0,2.7272427,-2.7230577,-0.21553424,0.28433552,2.6550758,-2.5676558,-0.12481922,0.27622572,2.8228345,-2.4708507,-0.12171812,0.34986848,2.9081376,26.236967,9,0.81818181,0,35,0,11,11,9,0.81818181,35,0,9.0710678,8.518281,8.0710678,8.0710678,5.9142137,5.5233345,5.2071066,5.2071066,0,0,0.67672676,11,0,-0.80473399,-0.22565097,-0.02487817,2.5079634,-0.87370706,-0.11799573,-0.024761312,2.6505225,-0.53432262,-0.11803357,0.042746693,2.7209969,1.332705,2.6696949,1.5726404,4.4837465,4.4837465,-3.7382863,0,0,5.3481698,0,14,14,1,0,12,11,11.111111,12,11,11.111111,11,1,1,1,0,4.0869999,-4.0387402,5.4984741,0,1,0,1,0,9,0,0,0,0.22042599,-0.22042599,0.82614315,1,171.68491,0,0,22.058474,0,0,0,92.642426,0,0,0,13.566921,0,0,0.93455744,0.065442584,0.065442584,0.065442584,0.93455744,0,193.74338,13.566921,13.566921,13.566921,193.74338,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,207.3103,0,0,0,207.3103,0,6,0,0,0,0,1,3.5095,25.385227,0,0,20.926258,0,0,0,0,169.81564,33.326015,5.4312801,0,25.385227,0,0,0,169.81564,20.926258,33.326015,20.23,0.61674827,4.4594316,3.236392,6.7631655,207.3103,218.87711,0,0,0,0,193.74338,0,13.566921,172.312,286,9,42 OCCCCCCCCCCCC,Dodecyl alcohol,DSSTox2DMolFile,5.2659998,112-53-8,39.258617,0,0,1,2,1,0,0,0,39,1,2,13,12,40.899704,1.0487103,0,0,12,0,0,26,0,0,1,0,0,2.7581499,-2.7292335,-0.21552955,0.28424966,2.6604888,-2.5706079,-0.12400259,0.27622572,2.8297124,-2.4765255,-0.12171038,0.34986502,2.9141417,28.423382,10,0.83333331,0,38,0,12,12,10,0.83333331,38,0,9.7781744,9.2253885,8.7781744,8.7781744,6.4142137,6.0233345,5.7071066,5.7071066,0,0,0.67450678,12,0,-0.80469197,-0.22547394,-0.025159739,2.5469763,-0.87370706,-0.11725104,-0.02476134,2.6914134,-0.53462821,-0.11749867,0.04272496,2.7602379,1.3327049,2.7376249,1.6405703,4.9931741,4.9931741,-4.2598076,0,0,5.8025551,0,14,14,1,0,13,12,12,13,12,12,12,1,1,1,0,4.5289998,-4.5539598,5.9595623,0,1,0,1,0,10,0,0,0,0.22042599,-0.22042599,0.82614315,1,187.49339,0,0,22.058474,0,0,0,108.45092,0,0,0,13.566921,0,0,0.9391942,0.06080582,0.06080582,0.06080582,0.9391942,0,209.55186,13.566921,13.566921,13.566921,209.55186,0,0.5,1,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,6,0,0,0,0,1,3.8996,25.385227,0,0,20.926258,0,0,0,0,188.68405,33.326015,5.8929801,0,25.385227,0,0,0,188.68405,20.926258,33.326015,20.23,0.5894835,4.5849624,3.3578677,6.9973397,223.11879,237.40459,0,0,0,0,209.55186,0,13.566921,186.33899,364,10,46 O=C(O)CCCCCCC/C=C\CCCCCCCC,9-Octadecenoic acid (9Z)-,DSSTox2DMolFile,3.1389999,112-80-1,55.954964,0,0,1,2,2,0,0,0,54,2,4,20,17,60.731537,1.1246581,0,0,18,0,0,34,0,0,2,0,0,2.9261687,-2.7009439,-0.53295308,0.50062066,2.6345921,-2.529815,-0.46283725,0.5007109,2.8053532,-2.4465506,-0.3462252,0.63615292,2.8895769,38.127037,15,0.78947371,0,53,2,19,8,15,0.78947371,51,0,14.891059,13.409657,12.554195,12.891059,9.7700558,8.6382208,8.2104902,8.6153555,0,0,0.69786596,18,0,-0.80316085,-0.37527344,0.071948856,2.6188707,-0.87253541,-0.24591763,0.076701708,2.7681553,-0.53378153,-0.19942598,0.18395396,2.8425996,2.2712677,5.9126701,3.105273,7.0230761,7.1026378,-6.9699082,0,1.6476517,8.5905361,-0.99028563,4.9916539,14,1.0562077,2.7627168,20,17.052631,19.058823,18.310951,15.536267,17.302025,14.224191,2,1,1,1,6.0780001,-6.9863901,8.8057852,0,1,1,0,0,15,2,0,0,0.47232598,-0.47232598,0.63826007,0.55384886,234.91888,15.808495,0,0,0,0,14.708499,76.833931,0,13.566921,0,0,13.566921,0,0.91278046,0.1812253,0.041849095,0.087219559,0.8187747,0.04537046,295.91129,58.750832,13.566921,28.275419,265.43588,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,324.18671,0,0,0,324.18671,0,9,0,0,0,0,0,6.1085,0,7.7454643,23.862217,25.385227,0,0,0,35.286369,264.15768,33.326015,8.7087803,23.862217,0,25.385227,0,0,299.44403,7.7454643,33.326015,37.299999,0.45294255,5.2479277,3.9737091,8.2524881,324.18671,355.64996,0,0,0,0,282.34436,14.708499,27.133842,282.46799,1313,17,76 OC(C#C)(C)C,3-Butyn-2-ol 2-methyl-,DSSTox2DMolFile,1.408,115-19-5,14.936344,1,1,0,0,1,0,0,0,14,1,2,6,5,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,3.2387245,-2.4837427,-0.29289603,0.36662045,2.4898286,-2.5112441,-0.31680933,0.30554751,2.4907227,-2.2589777,-0.13592146,0.5073598,2.7114112,8.745656,0,0,0,13,0,5,2,1,0.2,12,1,5.2071066,4.0245638,3.5773504,4.2071066,2.5606601,1.7622819,1.5386752,2.0606601,0,0,0.70608479,3,0,-0.77820724,-0.25873649,-0.03524008,1.9155507,-0.87918681,-0.27506322,-0.037,1.9352355,-0.51923144,-0.11480759,0.092170961,2.1367829,1.2943864,3.5195181,2.1901736,0.61983812,0.61983812,-0.47637624,0,1.0986123,2.4297061,0,14,14,1,0,6,1.6326531,5.3333335,4.6244965,1.1794207,3.6049352,0.90903789,1,1,1,0,0.77100003,-0.96107,2.509232,0,1,0,1,0,1,0,0,0,0.27323911,-0.27323911,0.65938562,0.77744699,58.816898,0,0,0,0,0,0,45.216946,0,0,0,13.566921,0,0,0.88463581,0.49985954,0.11536422,0.11536422,0.50014043,0,104.03384,58.783867,13.566921,13.566921,58.816898,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,117.60076,0,0,0,117.60076,0,2,0,0,0,0,1,0.390508,25.385227,0,0,17.030573,31.488184,0,0,0,0,66.652031,2.5130799,0,25.385227,0,17.030573,0,0,31.488184,66.652031,20.23,0.85240519,3.321928,1.5058231,4.7979026,117.60076,107.71227,0,0,0,0,104.03384,0,13.566921,84.117996,28,3,24 ClC(Cl)(Cl)CO,Ethanol 2 2 2-trichloro-,DSSTox2DMolFile,2.8180001,115-20-8,12.862379,1,1,0,0,1,0,0,0,9,1,2,6,4,17.01955,1.8910611,0,0,2,3,0,3,0,0,1,0,0,3.1684899,-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,8.4840002,115-29-7,38.226757,0,0,2,2,3,0,0,0,25,0,3,19,14,51.792641,2.0717056,0,0,9,6,0,6,0,0,3,0,1,2.1118207,-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 ClC(Cl)(Cl)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,Benzenemethanol 4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)-,DSSTox2DMolFile,5.8610001,115-32-2,42.343136,0,0,2,2,1,0,12,0,29,1,2,20,18,47.439514,1.6358453,0,0,14,5,0,9,0,0,1,0,0,2.1826332,-2.4416189,-0.6374526,0.68177837,2.5393934,-2.3829043,-0.5055756,0.84112537,2.6192262,-2.1793823,-0.44108912,0.88146323,2.793946,11.938863,2,0.095238097,12,30,0,21,3,3,0.14285715,18,0,14.966255,13.735483,7.6188021,8.9662552,9.2480373,7.4510746,4.3927345,6.0933366,0,0,1.0238334,10,0,-0.75759065,-0.38437209,0.069051288,2.4492931,-0.78230685,-0.26386139,0.44711238,2.6160707,-0.48396859,-0.19381484,0.41114989,2.7535088,2.6278362,3.9375916,2.4799232,6.5626397,6.5626636,-6.4205527,0,6.5782323,8.2590742,-7.1500028e-005,11.145662,14,1.0007544,4.2627322e-005,16.371881,6.0117188,3.2766211,18.269503,6.7480516,3.693737,6.1641774,1,1,1,1,6.0510802,-6.8001399,8.5611277,1,1,12,1,2,2,1,0,0,0.61790317,-0.61790317,0.37273923,0.34443149,67.651054,9.0394926,0,0,0,0,0,63.233978,147.90973,0,0,13.566921,0,0,0.95498717,0.74555326,0.045012832,0.045012832,0.25444674,0,287.83426,224.71063,13.566921,13.566921,76.690552,0,0.5,1,0,0,0,0,1,0,0,0,1,0,301.40118,0,0,0,301.40118,0,5,1,2,0,0,0.050000001,5.9109998,25.385227,0,0,0,6.37115,0,7.0012131,141.14548,0,195.74323,8.6309795,0,25.385227,0,13.372363,0,141.14548,0,195.74323,20.23,0.48464775,5.3923173,2.9397469,8.3790979,301.40118,353.0047,0,0,0,0,287.83426,0,13.566921,370.48999,744,35,106 [SH0](=O)(C)c1ccc(OP(=S)(OCC)OCC)cc1,Phosphorothioic acid O O-diethyl O-(4-(methylsulfinyl)phenyl) ester,DSSTox2DMolFile,3.855,115-90-2,43.333481,0,0,3,4,4,0,6,0,35,0,4,18,11,61.984291,1.7709796,0,0,11,0,0,17,0,0,4,1,2,2.4262512,-2.4579222,-0.4640922,0.33085394,2.4985781,-2.4137895,-0.32234624,0.41159752,2.6686831,-2.2089648,-0.15160799,0.62802225,2.7990716,35.050518,7,0.3888889,6,35,0,18,6,7,0.3888889,29,0,13.596012,13.147738,7.7236147,8.3973408,8.5041494,9.6405077,3.2355807,4.0472069,0,0,0.93104994,10,0,-0.86477435,-0.3721334,-0.058078334,2.3504341,-0.80787325,-0.2575846,0.054354616,2.4899895,-0.51723373,-0.15017267,0.15969768,2.6376925,6.8083925,8.7841225,8.7841225,1.8804997,1.8804997,-3.402827,1.9830487,3.2430031,7.8470945,0,14,14,1,0,16.055555,7.5555553,5.2674899,18.275547,8.6672745,6.0771999,8.7999544,4,0,1,0,1.7359999,-3.7658899,7.9956694,0,1,6,1,1,7,0,0,0,1.6519653,-1.6519653,0.2015536,0.37068167,103.57059,31.616989,0,12.643121,44.116947,0,46.97472,0,0,0,4.6659718,9.3319435,0,49.01675,0.50506121,0.20870134,0.19324788,0.49493882,0.79129869,0.30169094,152.49667,63.014664,58.348694,149.44035,238.92238,91.091667,0.5,1,0,0,0,0,1,0,0,0,1,0,301.93704,0,0,0,301.93704,0,5,0,1,0,0,0.8888889,3.1003001,6.9216304,24.085844,76.086639,41.852516,0,33.241909,0,70.572739,0,84.822594,7.6939402,37.929104,6.9216304,1.5507339,5.2434282,0,70.572739,41.852516,173.51372,96.059998,0.50325835,5.1699252,3.155273,8.0266657,301.93704,312.78989,30.006178,0,0,0,210.19547,61.735405,30.006178,308.35901,661,24,84 S(C(/C=N/OC(=O)NC)(C)C)C,Propionaldehyde 2-methyl-2-(methylthio)- O-(methylcarbamoyl)oxime,DSSTox2DMolFile,5.171,116-06-3,28.359102,1,1,0,0,2,0,0,0,26,1,3,12,6,45.256981,1.740653,0,0,7,0,0,14,0,2,2,0,1,3.4443066,-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 ClC1=C(Cl)C(=O)c2c(C1=O)cccc2,1 4-Naphthalenedione 2 3-dichloro-,DSSTox2DMolFile,6.1799998,117-80-6,26.231173,1,1,0,0,2,0,6,0,18,0,2,14,10,29.839369,1.6577427,0,0,10,2,0,4,0,0,2,0,0,2.1958582,-2.220098,-0.6224103,0.63420272,2.3281124,-2.2136819,-0.46419379,0.82986182,2.3594604,-1.9041125,-0.41606301,0.9400484,2.6416464,7.128828,0,0,6,19,3,15,1,0,0,10,0,10.292529,8.3936844,5.309401,6.2925286,6.6258979,4.6194921,3.0773504,4.3164964,0,0,0.97277707,6,0,-0.74063367,-0.44473815,0.068676718,2.1769319,-0.78763705,-0.25545737,0.28864998,2.2644584,-0.39935684,-0.19404459,0.39217466,2.4918265,3.6489775,1.8708584,1.8708584,4.1325054,4.1325054,-4.4041533,0,6.5131931,5.3990183,0,14,14,1,0,10.515555,3.8677685,1.648283,8.8830109,3.2214062,1.3580179,2.0439847,2,0,1,0,2.9920001,-4.3110199,5.4484997,0,1,11,1,2,0,0,0,0,0.72710198,-0.72710198,0.28479239,0.39284217,67.651054,0,9.0394926,0,16.917038,0,0,0,59.163895,0,0,0,27.133842,0,0.75514412,0.47968417,0.15082289,0.2448559,0.52031583,0.09403301,135.85445,86.297737,27.133842,44.05088,93.60759,16.917038,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,179.90532,0,0,0,179.90532,0,4,0,2,0,0,0,2.7548001,0,11.375222,0,0,54.095581,7.0012131,0,70.572739,0,78.297287,5.3835001,47.724434,0,0,13.372363,0,70.572739,11.375222,78.297287,34.139999,0.61744827,4.9068904,2.3496053,7.3568716,179.90532,229.25499,27.133842,0,0,0,135.85445,16.917038,27.133842,227.04599,263,25,74 O=C(OCC(CCCC)CC)c1c(C(=O)OCC(CCCC)CC)cccc1,1 2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester,DSSTox2DMolFile,2.5480001,117-81-7,70.786133,0,0,2,3,2,0,6,0,66,0,2,28,22,81.469666,1.2343888,0,0,24,0,0,38,0,0,4,0,0,2.5164633,-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 O=C(Oc1ccccc1)c1c(O)cccc1,Benzoic acid 2-hydroxy- phenyl ester,DSSTox2DMolFile,5.276,118-55-8,31.95393,1,1,0,0,2,0,12,0,26,1,3,16,12,36.131546,1.3896749,0,0,13,0,0,10,0,0,3,0,0,1.7993848,-2.2062669,-0.6241135,0.67491502,2.2242303,-2.153832,-0.52041298,0.78105956,2.3590491,-1.8954129,-0.47305337,0.8310439,2.5254934,13.80607,2,0.11764706,12,27,1,17,0,3,0.17647059,14,0,11.380469,8.4598627,7.1961522,8.6733618,7.7708569,4.8240132,3.9880338,5.7996597,0,0,0.79220682,9,0,-0.75867653,-0.44486952,0.075525612,2.1897495,-0.8986159,-0.31987673,0.1601674,2.3299751,-0.42796013,-0.21350677,0.18455453,2.480437,2.9685421,5.5206456,3.4059932,3.2962444,3.2148359,-3.473062,0,7.6520057,6.1160994,-0.43451211,7.1144214,14,1.9828697,0.3398535,12.456747,6.0743804,3.495199,8.4477739,4.0011735,2.2521381,2.1125631,3,1,1,0,3.191,-3.1369901,6.1122422,0,1,12,1,2,2,0,0,0,0.72108805,-0.72108805,0.41887346,0.37803981,142.27646,2.2085397,16.917038,0,0,0,14.708499,0,0,0,13.566921,0,16.070677,0,0.85040361,0.14404796,0.078108497,0.14959639,0.85595202,0.071487889,174.96895,29.637598,16.070677,30.779177,176.11053,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,205.74812,0,0,0,205.74812,0,5,0,2,0,0,0.8125,2.6113999,36.385113,7.7454643,0,0,27.047791,0,0,158.78867,0,10.486856,5.9507298,23.862217,36.385113,0,13.672431,0,158.78867,7.7454643,0,46.529999,0.56510133,5.0874629,2.9439113,7.6875381,205.74812,257.68521,13.566921,0,0,0,161.40202,17.212255,27.133842,214.22,459,21,78 O=C(OCC)c1c(O)cccc1,Benzoic acid 2-hydroxy- ethyl ester,DSSTox2DMolFile,3.924,118-61-6,24.913931,1,1,0,0,2,0,6,0,22,1,3,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.3937719,-2.3709912,-0.52350813,0.59150159,2.3662865,-2.3857832,-0.42639661,0.67926562,2.3860059,-2.1446538,-0.39867288,0.72117883,2.6006145,13.80607,2,0.16666667,6,22,1,12,2,3,0.25,15,0,8.9746914,6.7802181,5.5165076,6.2675848,5.7532187,3.7049873,2.784457,3.6902699,0,0,0.81482613,7,0,-0.76487249,-0.38066834,0.06194197,2.1164854,-0.83181071,-0.22617291,0.1388505,2.2175229,-0.51360339,-0.18296242,0.16050911,2.384335,3.1803458,5.6934128,3.5933294,1.7359576,1.6581765,-1.9188051,0,4.4175525,4.5435867,-0.38042292,7.2118287,14,1.943073,0.28539488,10.083333,4.8888888,2.7777777,7.4624853,3.5079942,1.9449564,2.1815295,3,1,1,0,1.878,-1.7318701,4.5536575,0,1,6,1,1,2,0,0,0,0.74686086,-0.74686086,0.39868197,0.39899588,92.642426,2.2085397,8.458519,22.058474,0,14.708499,0,0,0,0,13.566921,0,16.070677,0,0.81864095,0.17463255,0.09469267,0.18135902,0.82536745,0.08666636,138.93488,29.637598,16.070677,30.779177,140.07646,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,0,1,0,0,0.83333331,1.5689,25.385227,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,0,38.569443,4.4063301,34.862103,25.385227,0,8.4290028,0,70.572739,28.671722,33.326015,46.529999,0.65002245,4.5849624,2.5459502,6.8586068,169.71407,191.5697,13.566921,0,0,0,125.36796,17.212255,27.133842,166.17599,201,15,54 Brc1c(O)c(Br)cc(Br)c1,Phenol 2 4 6-tribromo-,DSSTox2DMolFile,4.7049999,118-79-6,22.512379,0,0,2,2,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,3,6,0,0,3,0,0,1,0,0,2.5427721,-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(O)ccc(N)c1,Phenol 4-amino-2-nitro-,DSSTox2DMolFile,3.6289999,119-34-6,19.166758,1,1,0,0,1,0,6,0,17,2,3,11,7,31.712431,1.8654372,0,0,6,0,0,6,0,2,3,0,0,2.5185201,-2.1982603,-0.60048771,0.67967945,2.2506015,-2.324501,-0.50781047,0.69358504,2.4108627,-1.9046507,-0.42171001,0.83777177,2.512527,7.155242,1,0.090909094,6,17,1,11,0,1,0.090909094,10,0,8.4307213,5.5203247,3.2320509,3.8533711,5.1090608,2.839071,1.7380339,2.4663265,0,0,0.9556331,5,0,-0.8099454,-0.44546172,0.13109572,2.063976,-1.3342887,-0.24679874,0.13077193,2.2122219,-0.49091721,-0.19908391,0.27036226,2.3192263,4.6441951,6.4189301,1.5001726,0.78898549,0.73693502,-1.4006768,0,4.6730103,3.8785923,-0.37462276,7.222548,14,1.9374453,0.27983987,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,5,3,1,0,0.89600003,-1.53404,3.6846206,1,1,6,1,1,1,0,0,0,0.80015051,-0.80015051,0.39232868,0.32274243,31.616989,26.536079,0,8.458519,0,0,6.6995511,0,0,17.742489,13.566921,0,33.931049,0,0.70674753,0.47087482,0.24489827,0.29325247,0.52912515,0.048354197,97.920998,65.240456,33.931049,40.6306,73.311142,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,138.55161,0,0,0,138.55161,0,3,1,1,0,0,0,0.88260001,58.282413,7.0856161,0,50.935009,0,0,0,52.929554,0,10.756924,3.9173601,7.0856161,25.385227,50.935009,5.2434282,5.513495,85.826744,0,0,92.07,0.68403846,4.4594316,2.2397416,6.6242061,138.55161,154.95172,0,0,0,17.742489,73.311142,33.931049,31.30941,154.125,148,14,52 O=C(c1ccccc1)c1ccccc1,Methanone diphenyl-,DSSTox2DMolFile,4.092,119-61-9,30.34993,1,1,0,0,1,0,12,0,24,0,1,14,12,28.714102,1.1964209,0,0,13,0,0,10,0,0,1,0,0,1.8410892,-2.2169514,-0.64789987,0.69860518,2.2239871,-2.1380906,-0.53807992,0.80591482,2.3222389,-1.8904934,-0.49986199,0.85431087,2.5526593,11.89007,2,0.13333334,12,25,1,15,0,2,0.13333334,12,0,9.8031187,7.6817508,7.2735028,8.8031187,6.8770099,4.5254912,4.3213673,6.2996597,0,0,0.71742779,8,0,-0.75229549,-0.38805467,0.079978652,2.2055237,-0.77657133,-0.26386139,0.16445385,2.3245893,-0.40665177,-0.21605732,0.19305076,2.5149007,1.7097703,3.5408545,3.5408545,3.5387552,3.5387552,-3.5826302,0,7.2305365,5.6993146,0,14,14,1,0,10.515555,5.1855955,2.75,6.6958628,3.1728818,1.6315471,1.5175129,1,0,1,0,3.421,-3.45769,5.7991276,0,1,12,1,2,2,0,0,0,0.28657293,-0.28657293,0.68235767,1,162.50203,0,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.92647749,0.073522501,0.073522501,0.073522501,0.92647749,0,170.96054,13.566921,13.566921,13.566921,170.96054,0,0.5,1,0,0,0,0,1,0,0,0,1,0,184.52747,0,0,0,184.52747,0,4,1,2,0,0,0.85714287,2.9175999,0,5.6876111,0,0,30.233366,0,0,176.43184,0,0,5.63165,23.862217,0,0,6.37115,0,176.43184,5.6876111,0,17.07,0.61744827,4.9068904,2.7419138,7.3025255,184.52747,239.9433,13.566921,0,0,0,162.50203,8.458519,13.566921,182.222,307,18,68 OCCN(CCO)c1ccccc1,Ethanol 2 2'-(phenylimino)bis-,DSSTox2DMolFile,2.392,120-07-0,30.305895,1,0,0,1,2,0,6,0,28,2,4,13,10,40.783298,1.4565463,0,0,10,0,0,15,0,1,2,0,0,2.3327663,-2.5930619,-0.64624721,0.70006919,2.5271077,-2.7221191,-0.53807992,0.58726835,2.4548824,-2.3094151,-0.49986199,0.85431087,2.8054867,18.378105,5,0.38461539,6,28,0,13,6,5,0.38461539,22,0,9.5186615,7.5568194,6.2151785,6.9413114,6.3805399,4.3992014,2.9106836,3.8164966,0,0,0.7748341,7,0,-0.82804942,-0.38594708,0.080876924,2.3522053,-0.99191397,-0.37933639,0.077054419,2.399092,-0.51316309,-0.21605732,0.19305076,2.6259279,3.6800604,6.0822258,3.6799057,1.2511322,1.2511322,-1.4474615,0,3.3090413,5.1707969,0,14,14,1,0,11.076923,6.4533334,3.7037036,8.7061253,4.9603448,2.7932796,3.3219526,3,2,1,0,0.433,-0.90720999,5.2719254,0,1,6,1,1,5,0,0,0,0.68476129,-0.68476129,0.29159507,0.36078784,85.742027,0,40.59901,44.116947,0,0,0,0,0,0,0,27.133842,0,0,0.86267734,0.13732269,0.13732269,0.13732269,0.86267734,0,170.45799,27.133842,27.133842,27.133842,170.45799,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,197.59183,0,0,0,197.59183,0,4,0,1,0,0,1,0.47760001,53.894768,0,0,78.731674,0,0,0,88.215919,0,2.7567475,5.28266,0,50.770454,3.1243138,0,2.7567475,88.215919,78.731674,0,43.700001,0.6193822,4.7004399,2.6535249,7.0973277,197.59183,214.38783,0,0,0,0,170.45799,0,27.133842,181.235,260,15,56 O=Cc1ccc(N(CC)CC)cc1,Benzaldehyde p-(diethylamino)- (8CI),DSSTox2DMolFile,3.8699999,120-21-8,31.263895,1,0,0,1,1,0,6,0,28,0,1,13,10,37.94883,1.3553154,0,0,11,0,0,15,0,1,1,0,0,2.3266962,-2.5955904,-0.43593463,0.39884034,2.4923284,-2.6380374,-0.38778529,0.51264566,2.5116861,-2.2957981,-0.21489236,0.61412513,2.7925959,19.336105,4,0.30769232,6,28,1,13,4,4,0.30769232,21,0,9.681798,8.1564264,7.3009648,8.1044483,6.3123918,4.6160207,3.524256,4.4554548,0,0,0.71790093,8,0,-0.84090054,-0.38339517,-0.083952405,2.3460207,-0.98050857,-0.26386139,0.077569366,2.4402916,-0.50810987,-0.14285024,0.1122162,2.6326842,2.6997085,4.0128937,4.0128937,2.4296124,2.4296124,-2.5530167,0,4.2356563,5.399672,0,14,14,1,0,11.076923,5.671875,3,8.0346708,3.9918823,2.0576172,2.4671893,2,0,1,0,2.4300001,-1.97282,5.5023251,0,1,6,1,1,4,0,0,0,0.53537643,-0.53537643,0.43735996,0.52887028,130.95897,40.59901,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.82804894,0.065482669,0.065482669,0.17195103,0.93451732,0.10646836,171.55798,13.566921,13.566921,35.625397,193.61646,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,207.18338,0,0,0,207.18338,0,4,1,1,0,0,0.84615386,2.3453,3.1243138,0,20.14522,36.879158,27.047791,0,0,70.572739,0,69.408775,5.5390501,23.862217,0,3.1243138,3.185575,2.7567475,70.572739,36.879158,86.797249,20.309999,0.6193822,4.7004399,2.7558131,7.0721059,207.18338,225.83478,13.566921,0,0,0,171.55798,22.058474,13.566921,177.24699,262,17,58 [SH0](=O)(C(Cc1cc2OCOc2cc1)C)CCCCCCCC,Benzene 1 2-(methylenedioxy)-4-(2-(octylsulfinyl)propyl)-,DSSTox2DMolFile,5.6420002,120-62-7,55.656204,0,0,2,3,3,0,6,0,50,0,3,22,17,67.773331,1.3554667,0,0,18,0,0,28,0,0,3,0,1,1.566775,-2.6982703,-0.55019522,0.4106302,2.6807485,-2.66029,-0.50423002,0.50897503,2.7925892,-2.4472051,-0.30293903,0.7158376,2.9540877,38.819798,10,0.43478259,6,51,0,23,11,10,0.43478259,45,0,15.786246,14.622852,12.173362,12.794683,10.702708,9.8430233,6.7842927,7.5672803,1,1,0.78467357,15,0,-0.87846392,-0.37514442,-0.073352493,2.6829631,-0.94359213,-0.29893398,0.046768043,2.7675476,-0.53217751,-0.15928672,0.15413955,2.9306638,4.632134,7.7473679,7.7473679,3.83304,3.83304,-4.629334,0.86198962,3.4261756,9.1511698,0,14,14,1,0,18.340265,9.9881096,6.2040815,17.627213,9.5809278,5.942697,7.6765933,3,0,1,0,4.237,-5.0679498,9.3130693,0,1,10,1,2,10,0,0,0,1.2525108,-1.2525108,0.24233273,0.49237368,140.06792,61.02544,16.917038,4.1846013,17.784555,0,28.308455,76.370689,0,0,0,0,5.0075121,16.008261,0.79058444,0.16279697,0.065580532,0.20941554,0.83720303,0.14383501,253.34874,52.169518,21.015774,67.108788,268.28799,46.09301,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,320.45752,0,0,0,320.45752,0,8,0,2,0,0,0.5,4.4554701,21.999775,24.085844,22.325359,40.217678,3.185575,18.868406,0,52.929554,113.21043,77.138885,9.2116404,24.085844,21.999775,0,16.448387,0,185.00839,40.217678,86.201431,54.740002,0.4530769,5.523562,3.674547,8.5646114,320.45752,377.55954,21.015774,0,0,0,257.99658,41.445164,21.015774,324.48499,1326,27,104 Oc1c(O)cccc1,1 2-Benzenediol,DSSTox2DMolFile,4.2870002,120-80-9,16.164759,1,1,0,0,2,0,6,0,14,2,4,8,6,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.3570278,-2.1694741,-0.7340076,0.77311695,2.1358912,-1.9702497,-0.66858035,0.80432159,2.3929772,-1.8569477,-0.57556772,0.92023975,2.4468248,6.5592418,0,0,6,14,0,8,0,0,0,8,0,5.9831276,4.2038283,3.309401,3.9831276,3.8045304,2.2745638,1.8273503,2.6498299,0,0,0.83034712,4,0,-0.75900996,-0.44391006,0.1713569,1.8965738,-0.76651859,-0.29491141,0.16228306,2.1175156,-0.43219635,-0.24081759,0.26421291,2.1861193,1.7230713,5.0261149,1.2035706,0.85293305,0.85082728,-0.93733531,0,3.4271264,3.0371783,-0.021086823,8.6667328,14,1.1076484,0.012705658,6.125,2.52,1.4876033,4.3645353,1.6948504,0.95031607,0.9246543,2,2,1,0,1.288,-0.66097999,3.0341504,0,1,6,1,1,0,0,0,0,0.37555259,-0.37555259,0.41549969,0.5,63.233978,0,0,16.917038,0,0,0,0,0,0,27.133842,0,0,0,1,0.25291398,0,0,0.74708599,0,107.28486,27.133842,0,0,80.151016,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,107.28486,0,0,0,107.28486,0,3,0,1,0,0,0,1.0978,50.770454,0,0,0,0,0,0,70.572739,0,10.486856,2.97716,0,50.770454,0,10.486856,0,70.572739,0,0,40.459999,0.8112781,4,1.8352377,5.6729054,107.28486,125.3259,0,0,0,0,80.151016,0,27.133842,110.112,60,8,36 Clc1c(Cl)ccc(Cl)c1,Benzene 1 2 4-trichloro-,DSSTox2DMolFile,4.8000002,120-82-1,19.10038,0,0,1,1,0,0,6,0,12,0,0,9,9,18,1.5,0,0,6,3,0,3,0,0,0,0,0,2.4091668,-2.1026151,-0.67153341,0.6645577,2.1144769,-1.8810395,-0.33491111,1.0247319,2.3643124,-1.7688568,-0.32701471,1.0181353,2.4601803,4.5396209,0,0,6,12,0,9,1,0,0,6,0,6.8533711,6.6337309,3.2320509,3.8533711,4.1983771,3.438874,1.7380339,2.4663265,0,0,1.0627798,5,0,-0.70965225,-0.40503237,0.036785886,1.8315148,-0.5178557,-0.13174906,0.49567696,2.0996666,-0.38527951,-0.10162933,0.46029705,2.1796772,0.80318356,0.78371561,0.78371561,3.8786941,3.8786941,-3.5251818,0,3.6951172,3.9268446,0,14,14,1,0,7.1111112,2.7222223,1.704142,8.7292194,3.4334121,2.2052007,3.3301117,0,0,1,0,3.717,-3.58775,4.0918884,0,1,6,1,1,0,0,0,0,0.24491759,-0.24491759,0.28188169,0.33568981,47.425484,13.559239,0,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.59270358,0,0,0.40729642,0,149.73056,88.745842,0,0,60.984722,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,149.73056,0,0,0,149.73056,0,3,0,1,0,0,0,3.6468,0,0,0,0,0,0,10.50182,52.929554,0,117.44593,4.1472001,0,0,0,10.50182,0,52.929554,0,117.44593,0,0.7642045,4.1699252,2.0374763,6.0213828,149.73056,167.88519,0,0,0,0,149.73056,0,0,181.44899,84,10,42 O=[N+]([O-])c1c(C)ccc([N+](=O)[O-])c1,Benzene 1-methyl-2 4-dinitro-,DSSTox2DMolFile,3.7690001,121-14-2,21.728758,1,1,0,0,0,0,6,0,19,0,0,13,9,35.549362,1.8710191,0,0,7,0,0,6,0,2,4,0,0,2.5624354,-2.2293801,-0.30470097,0.39646855,2.3426881,-2.1388323,-0.1824311,0.51429707,2.4413686,-2.0053849,-0.10636511,0.59882367,2.5587161,9.0712423,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,6.7594709,4.2320509,4.8533711,6.0197444,3.4155443,2.2380338,3.0436769,0,0,0.9601354,6,0,-0.71815324,-0.41832727,-0.013346517,2.185962,-0.81287593,-0.17367902,0.098619513,2.2819595,-0.49545187,-0.11450803,0.1767,2.4004133,5.7148781,3.6288753,3.6288753,2.1796703,2.1796703,-2.7233331,0,5.4353757,4.4456077,0,14,14,1,0,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,6,0,1,0,2.109,-3.1258099,4.2426376,1,1,6,1,1,2,0,0,0,1.0331985,-1.0331985,0.2847223,0.25000402,47.425484,23.864563,15.808495,0,0,13.399102,0,0,0,0,0,0,67.862099,0,0.51733589,0.40307793,0.40307793,0.48266408,0.59692204,0.079586141,87.098541,67.862099,67.862099,81.2612,100.49764,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,168.35974,0,0,0,168.35974,0,3,1,1,0,0,0,1.81142,0,14.171232,0,101.87002,3.185575,0,0,52.929554,0,38.839512,4.4487801,14.171232,0,101.87002,3.185575,5.513495,52.929554,0,33.326015,91.639999,0.6193822,4.7004399,2.4961061,7.1105013,168.35974,183.39809,0,0,0,0,100.49764,67.862099,0,182.13499,240,18,62 O=Cc1cc(OCC)c(O)cc1,Benzaldehyde 3-ethoxy-4-hydroxy-,DSSTox2DMolFile,3.2780001,121-32-4,24.913931,1,1,0,0,3,0,6,0,22,1,4,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.3901348,-2.3890965,-0.61189389,0.61656231,2.3558249,-2.3965602,-0.53747183,0.71318716,2.4437246,-2.1488583,-0.42379743,0.79439986,2.6016624,13.80607,3,0.25,6,22,1,12,2,3,0.25,15,0,8.9746914,6.7802181,5.5165076,6.2675848,5.7743869,3.6859241,2.7338157,3.5816815,0,0,0.81482613,7,0,-0.78619277,-0.41176754,0.034253106,2.1382272,-0.88756728,-0.31100181,0.13531356,2.2872529,-0.51356125,-0.21085209,0.1638329,2.4133565,3.3946092,5.8521743,3.790417,1.6067699,1.499023,-1.7834778,0,4.3452158,4.533874,-0.44825652,7.0902104,14,1.9900134,0.35455868,10.083333,4.8888888,2.7777777,7.4624853,3.5079942,1.9449564,2.1815295,3,1,1,0,1.857,-1.40663,4.5599418,0,1,6,1,1,3,0,0,0,0.79933625,-0.79933625,0.29301542,0.41072598,79.042473,0,30.516994,8.458519,22.058474,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.77533299,0.17463255,0.09469267,0.22466701,0.82536745,0.12997435,131.5849,29.637598,16.070677,38.12915,140.07646,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,1,1,0,0,0.16666667,1.6034,36.385113,0,20.14522,20.926258,27.047791,0,0,52.929554,0,43.81287,4.4663301,23.862217,36.385113,0,13.672431,0,52.929554,20.926258,53.471233,46.529999,0.65002245,4.5849624,2.5553029,6.856771,169.71407,191.5697,16.070677,0,0,0,118.01799,22.058474,29.637598,166.17599,202,15,54 S(=O)(=O)(O)c1ccc(N)cc1,Benzenesulfonic acid 4-amino-,DSSTox2DMolFile,3.237,121-57-3,21.633551,0,0,1,2,3,0,6,0,18,4,7,11,6,35.142502,1.9523612,0,0,6,0,0,7,0,1,3,0,1,2.4274511,-2.2663298,-0.69641763,0.72104728,2.3382704,-2.344146,-0.62682253,0.80913579,2.3687847,-1.9414266,-0.53199458,0.88438219,2.6699154,13.468449,1,0.090909094,6,18,0,11,2,1,0.090909094,12,0,8.4831276,6.3752065,3.309401,3.9831276,4.9990187,4.2701373,1.8213673,2.6329932,0,0,0.99760628,6,0,-0.8123191,-0.41693914,0.10342969,2.1058536,-1.33428,-0.42543206,0.17975503,2.1783526,-0.40668479,-0.20446116,0.24126306,2.3858452,4.4195614,9.4328547,2.164192,0.67120439,0.1632103,-1.1400176,1.4506594,3.3120623,4.1849809,-1,-2.102551,14,1,12.495254,9.090909,3.1640625,2.5,7.9519534,2.7270658,2.1264603,1.9714092,4,3,1,0,0.131,-1.15583,4.1086268,1,1,6,1,1,1,0,0,0,0.75595659,-0.75595659,0.41601545,0.2890673,31.616989,6.6995511,43.129772,0,0,0,4.1846013,0,0,17.742489,0,48.024784,0,0,0.65515184,0.43439934,0.31720844,0.34484816,0.56560063,0.027639706,99.188805,65.767273,48.024784,52.209385,85.630913,4.1846013,0.5,1,0,0,0,0,1,0,0,0,1,0,151.39819,0,0,0,151.39819,0,3,0,1,0,0,0.63636363,-0.0502,55.827938,48.171688,8.583149,0,0,1.5507339,0,70.572739,0,2.7567475,4.0258999,48.171688,22.930752,1.5507339,0,2.7567475,103.46992,0,8.583149,80.389999,0.68403846,4.4594316,2.3829169,6.5980496,151.39819,166.53464,0,0,0,17.742489,74.118134,11.512783,65.767273,173.192,152,13,54 Clc1cc([N+](=O)[O-])ccc1,Benzene 1-chloro-3-nitro-,DSSTox2DMolFile,3.9330001,121-73-3,18.111172,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,1,0,4,0,1,2,0,0,2.3725212,-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,4.4219999,121-75-5,44.511066,0,0,2,3,4,0,0,0,38,0,4,19,8,67.981567,1.7889886,0,0,10,0,0,19,0,0,6,1,2,4.6624889,-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 O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1,1 3 5-Triazine hexahydro-1 3 5-trinitro-,DSSTox2DMolFile,4.3049998,121-82-4,20.692759,1,0,0,1,0,0,0,0,21,0,0,15,3,40.954453,1.9502121,0,0,3,0,0,6,0,6,6,0,0,2.6507964,-2.6197171,-0.12807056,0.050269689,2.6451199,-2.8491132,-0.10992781,0.123,2.4241135,-2.4284286,0.1057,0.33669999,2.8318236,12.307242,3,0.2,0,21,3,15,0,3,0.2,18,0,11.585422,7.2540917,2.1213202,2.1213202,6.9135914,3.5928118,0,0,0,0,1.2100567,6,0,-0.73876578,-0.33406085,-0.10973031,2.3110139,-0.99152976,-0.39137536,-0.037,2.134258,-0.54775774,-0.069466479,0.1767,2.4841921,10.108213,9.0552711,9.0552711,-0.85130298,-0.85130298,-1.0458468,0,3.7949452,4.4353828,0,14,14,1,0,13.066667,5.3650794,3.5,9.3093204,3.7201006,2.3732164,2.308774,12,0,1,1,-1.397,-0.45662001,3.7245319,0,1,6,1,1,5,1,0,0,1.1805917,-1.1805917,0.16821821,0.11643548,0,0,0,97.671043,0,0,0,0,0,101.79314,0,0,0,0,1,0.51033294,0,0,0.48966706,0,199.46419,101.79314,0,0,97.671043,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,199.46419,0,0,0,199.46419,0,4,1,1,0,0,0.40000001,-1.6464,0,29.894657,0,206.83728,0,0,0,0,0,0,4.1101198,20.889282,9.0053749,152.80502,0,0,0,54.032253,0,147.17999,0.56650949,4.9068904,2.5597928,7.5440364,199.46419,178.56105,0,0,0,0,23.299492,176.1647,0,222.11699,354,21,72 Clc1c(N)ccc([N+](=O)[O-])c1,Benzenamine 2-chloro-4-nitro-,DSSTox2DMolFile,3.927,121-87-9,19.877966,1,1,0,0,0,0,6,0,16,1,1,11,8,32.880585,2.0550365,0,0,6,1,0,5,0,2,2,0,0,2.4406667,-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,4.809,122-14-5,35.481518,1,0,0,1,3,0,6,0,29,0,3,17,10,57.722935,1.990446,0,0,9,0,0,12,0,1,5,1,1,2.5103528,-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(c1ccccc1)c1ccccc1,Benzenamine N-phenyl-,DSSTox2DMolFile,4.6500001,122-39-4,29.554724,0,0,1,1,0,0,12,0,24,1,1,13,12,28.965803,1.2069085,0,0,12,0,0,11,0,1,0,0,0,1.7073818,-2.3006263,-0.64622784,0.70008582,2.2005124,-2.1684947,-0.53807992,0.80591482,2.4024682,-1.9309098,-0.49986199,0.85431087,2.5696001,12.685277,2,0.14285715,12,25,0,14,0,2,0.14285715,13,0,8.9328747,7.2735028,6.7735028,8.2257681,6.4494896,4.3213673,3.8213673,5.6329932,0,0,0.69745237,8,0,-0.80461657,-0.38592085,0.080885269,2.1811087,-0.89447743,-0.26386139,0.16445385,2.3766224,-0.40418866,-0.21605732,0.19305076,2.5088086,0,3.6863852,1.8599943,3.4754844,3.4754844,-3.28128,0,6.5935349,5.4810624,0,14,14,1,0,9.5510206,5.0242214,3,6.0646915,3.05374,1.7559878,1.4246148,1,1,1,0,3.2880001,-3.0051999,5.5431533,0,1,12,1,2,2,0,0,0,0.16747576,-0.16747576,0.33317769,1,158.08495,13.399102,0,0,0,0,0,0,0,0,5.6825762,0,0,0,1,0.032074757,0,0,0.96792525,0,177.16663,5.6825762,0,0,171.48405,0,0.5,1,0,0,0,0,1,0,0,0,1,0,177.16663,0,0,0,177.16663,0,4,0,2,0,0,1,3.4302001,0,18.01075,0,0,0,0,0,176.43184,0,5.513495,5.6166701,0,0,0,0,23.524246,176.43184,0,0,12.03,0.64772749,4.8073549,2.7657692,7.0620117,177.16663,226.73807,0,0,0,5.6825762,171.48405,0,5.6825762,169.22699,264,14,62 O(CCO)c1ccccc1,Ethanol 2-phenoxy-,DSSTox2DMolFile,2.6040001,122-99-6,22.351931,1,1,0,0,2,0,6,0,20,1,3,10,8,27.21928,1.3609641,0,0,8,0,0,10,0,0,2,0,0,2.0467131,-2.4022057,-0.62834316,0.67580014,2.3913889,-2.5307403,-0.5357222,0.69353712,2.3663902,-2.1708014,-0.47793305,0.83088654,2.6114666,12.84807,3,0.30000001,6,20,0,10,3,3,0.30000001,14,0,7.2342043,5.6564269,4.8009648,5.5270977,4.9318519,3.2197106,2.4106836,3.3164966,0,0,0.77178043,7,0,-0.79337752,-0.38301107,0.075101487,2.0554636,-0.93163007,-0.34847265,0.13652702,2.1785824,-0.51509374,-0.21345387,0.18481587,2.3251226,2.2239251,4.4392824,3.1608338,1.3981557,1.3981557,-1.3947437,0,3.2519743,3.9224319,0,14,14,1,0,8.1000004,4.7603307,3.1111112,6.2298064,3.5412848,2.2516572,2.2061517,2,1,1,0,1.168,-1.23272,4.0311995,0,1,6,1,1,3,0,0,0,0.54517484,-0.54517484,0.39353052,0.60087663,79.042473,8.458519,0,22.058474,22.058474,0,0,0,0,0,0,13.566921,0,2.503756,0.74182743,0.1088146,0.1088146,0.25817257,0.8911854,0.14935799,109.55946,16.070677,16.070677,38.12915,131.61794,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.68861,0,0,0,147.68861,0,4,0,1,0,0,1,1.0577,36.385113,0,0,41.852516,0,0,0,88.215919,0,5.2434282,3.9022801,0,36.385113,0,5.2434282,0,88.215919,41.852516,0,29.459999,0.72192812,4.321928,2.5657051,6.2731547,147.68861,165.9617,2.503756,0,0,0,131.61794,0,16.070677,138.166,133,9,42 O=C(OCC)CCC(=O)OCC,Butanedioic acid diethyl ester,DougDB3DMolFile,3.095,123-25-1,26.623102,1,0,0,1,2,0,0,0,26,0,2,12,6,36.908463,1.4195563,0,0,8,0,0,14,0,0,4,0,0,3.2863452,-2.448005,-0.23037109,0.056303322,2.5165858,-2.4821386,-0.089681759,0.123,2.5018554,-2.2298055,0.047342442,0.1057,2.7274554,21.052898,5,0.45454547,0,25,2,11,3,7,0.63636363,23,0,9.3973408,7.4614201,5.8284273,5.9831276,5.7019072,4.0151672,2.6213202,2.73071,0,0,0.83508432,9,0,-0.76510417,-0.38280091,-0.10369667,2.1709609,-0.85010922,-0.26912558,-0.037,2.1568949,-0.51471406,-0.13155119,-0.054299999,2.3746276,4.7200727,6.7410836,6.7410836,0.76193225,0.76193225,-1.1938998,0,1.9103199,4.4421425,0,14,14,1,0,12,7.6388888,7.4380164,10.190281,6.3815556,6.1340828,5.4191537,4,0,1,0,0.68599999,-0.82514,4.4991665,0,1,0,1,0,5,0,0,0,1.131151,-1.131151,0.24080832,0.26640797,58.816898,0,31.616989,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.68610162,0.16389519,0.16389519,0.31389835,0.83610481,0.15000317,134.55084,32.141354,32.141354,61.558353,163.96783,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,196.10919,0,0,0,196.10919,0,5,0,0,0,0,0.5,0.89279997,0,15.490929,69.724205,41.852516,0,0,0,0,37.736813,66.652031,4.25,69.724205,0,0,0,0,37.736813,57.343445,66.652031,52.599998,0.61674827,4.4594316,2.9312768,6.8117771,196.10919,191.698,27.133842,0,0,0,134.55084,34.424511,27.133842,174.196,244,11,46 O=C(CC(=O)C)C,2 4-Pentanedione,DSSTox2DMolFile,2.8510001,123-54-6,15.738344,1,1,0,0,2,0,0,0,15,0,2,7,3,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,3.0375342,-2.3348889,-0.17444909,0.15608735,2.4430249,-2.3930359,-0.093757339,0.20304197,2.4081824,-2.1080308,-0.040753517,0.27192843,2.6828275,10.661656,2,0.33333334,0,14,2,6,4,2,0.33333334,12,0,5.8618073,4.5236034,3.7071068,3.8618073,3.1258976,2.115355,1.7071068,1.9711971,0,0,0.80190569,4,0,-0.69357067,-0.25105602,-0.077151664,1.9396505,-0.82442731,-0.15821297,-0.026072105,1.9243264,-0.47316033,-0.11404239,0.034889936,2.1663308,3.19295,4.0581765,4.0581765,0.49261662,0.49261662,-0.70925045,0,1.3796798,2.6475422,0,14,14,1,0,7,3.0612245,6,5.184,2.1335511,3.9015,1.5800469,2,0,1,0,-0.25999999,-0.14988001,2.7443764,0,1,0,1,0,2,0,0,0,0.59118128,-0.59118128,0.26807138,0.5,0,58.816898,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.77136254,0.22863746,0.22863746,0.22863746,0.77136254,0,91.542435,27.133842,27.133842,27.133842,91.542435,0,0.5,1,0,0,0,0,1,0,0,0,1,0,118.67628,0,0,0,118.67628,0,2,1,0,0,0,1,0.55449998,0,11.375222,47.724434,0,0,0,0,0,18.868406,66.652031,2.5978999,47.724434,0,0,0,0,18.868406,11.375222,66.652031,34.139999,0.80309099,3.5849626,1.956067,5.2303886,118.67628,114.79279,27.133842,0,0,0,74.625397,16.917038,27.133842,100.117,48,4,26 O=C(OCC)CCCCC,Hexanoic acid ethyl ester,DSSTox2DMolFile,4.2080002,123-66-0,26.352688,1,0,0,1,1,0,0,0,26,0,1,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.9841359,-2.6196361,-0.14592344,0.049737658,2.5863895,-2.5001006,-0.018775692,0.123,2.7256672,-2.3783543,0.066795431,0.1057,2.8263676,20.365313,5,0.55555558,0,25,1,9,5,6,0.66666669,24,0,7.8199911,6.8520303,6.0355339,6.112884,4.8080606,3.9646904,3.267767,3.3224618,0,0,0.73631227,8,0,-0.79600543,-0.30056036,-0.11026234,2.2570207,-0.84523517,-0.19142357,-0.037,2.3491187,-0.53126884,-0.10546907,-0.054299999,2.4664679,2.4036462,3.7808311,3.7808311,2.2661552,2.2661552,-1.7557219,0,0.95509028,4.1235194,0,14,14,1,0,10,7.1111112,7,9.0641108,6.368185,6.2069221,5.7721939,2,0,1,0,2.3269999,-2.0807099,4.2393041,0,1,0,1,0,5,0,0,0,0.56559962,-0.56559962,0.48065004,0.53281057,106.24239,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.82400692,0.091890976,0.091890976,0.17599311,0.90810901,0.084102139,144.10934,16.070677,16.070677,30.779177,158.81786,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,174.88853,0,0,0,174.88853,0,4,0,0,0,0,0.30000001,2.1298001,0,7.7454643,34.862103,20.926258,0,0,0,0,75.473625,66.652031,4.0774999,34.862103,0,0,0,0,75.473625,28.671722,66.652031,26.299999,0.68007702,4.1699252,2.7736359,6.2592897,174.88853,173.95609,13.566921,0,0,0,144.10934,17.212255,13.566921,144.21399,150,8,36 O=CCCC,Butyraldehyde,DSSTox2DMolFile,3.654,123-72-8,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,3,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.2448452,-2.4900835,-0.15713602,0.033862103,2.4684203,-2.3757129,-0.062084965,0.123,2.5939817,-2.2539785,0.036070101,0.1057,2.7091458,9.7036562,2,0.5,0,12,1,4,3,2,0.5,11,0,4.1213202,3.3998122,2.9915638,3.1213202,2.4142137,1.8510573,1.615355,1.7071068,0,0,0.71809322,4,0,-0.77608776,-0.22213131,-0.1261379,1.8795527,-0.80798811,-0.18335393,-0.037,1.976172,-0.52244776,-0.099736512,-0.054299999,2.0945475,1.6189781,2.2849874,2.2849874,0.9879514,0.9879514,-0.69901973,0,0.689825,2.0902627,0,14,14,1,0,5,4,4,4.0214376,2.997,2.67325,2.4104497,1,0,1,0,1.0880001,-0.34744,2.2275751,0,1,0,1,0,2,0,0,0,0.28829727,-0.28829727,0.71934009,1,45.216946,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.63140106,0.14037044,0.14037044,0.36859894,0.85962957,0.22822849,61.02544,13.566921,13.566921,35.625397,83.083916,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,1,0,0,0,1,0.98540002,0,0,44.007435,0,0,0,0,0,37.736813,33.326015,2.0971999,23.862217,0,0,0,0,37.736813,0,53.471233,17.07,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,13.566921,0,0,0,61.02544,22.058474,13.566921,72.106995,20,2,14 O=C(OCCCC)C,Acetic acid butyl ester,DSSTox2DMolFile,3.8099999,123-86-4,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.7370529,-2.5701959,-0.14580584,0.048726741,2.5341115,-2.5008194,-0.018811077,0.123,2.6390944,-2.3338938,0.066781051,0.1057,2.7693725,15.992484,3,0.42857143,0,19,1,7,4,4,0.5714286,18,0,6.4057775,5.4378171,4.6213202,4.6986704,3.7700555,2.9040303,2.2071068,2.284457,0,0,0.76013976,6,0,-0.78533685,-0.29379988,-0.11127326,2.0905633,-0.8451978,-0.18887188,-0.037,2.1596353,-0.5284521,-0.10532671,-0.054299999,2.2980337,2.3943634,3.6251054,3.6251054,1.2560726,1.2560726,-1.0831918,0,0.95508271,3.2147472,0,14,14,1,0,8,5.1428571,7.1999998,7.054143,4.4425101,6.10812,3.9172628,2,0,1,0,1.582,-1.05027,3.3028934,0,1,0,1,0,3,0,0,0,0.56557661,-0.56557661,0.48161569,0.53281689,61.02544,0,29.408449,22.058474,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.78516895,0.11216936,0.11216936,0.21483105,0.88783062,0.1026617,112.49236,16.070677,16.070677,30.779177,127.20086,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,143.27155,0,0,0,143.27155,0,3,0,0,0,0,0.625,1.3496,0,7.7454643,34.862103,20.926258,0,0,0,0,37.736813,66.652031,3.1540999,34.862103,0,0,0,0,37.736813,28.671722,66.652031,26.299999,0.75787848,3.8073549,2.4620872,5.5870352,143.27155,136.90114,13.566921,0,0,0,112.49236,17.212255,13.566921,116.16,79,5,28 O1CCOCC1,1 4-Dioxane,DSSTox2DMolFile,0.93099999,123-91-1,13.978344,1,1,0,0,2,0,0,0,14,0,2,6,4,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2,-2.5883143,-0.15970507,0.058260176,2.5547957,-2.6818323,0.026012713,0.123,2.4500775,-2.3515859,0.1057,0.10710025,2.7747483,12.577656,0,0,0,14,0,6,0,0,0,14,0,4.2426405,3.6449237,2.8284271,2.8284271,3,2.1547005,1,1,0,0,0.83872741,3,0,-0.80097163,-0.33677033,-0.10173982,2.007849,-0.88192695,-0.19431752,-0.037,1.9501584,-0.51410812,-0.10251064,-0.054299999,2.2071021,2.6909049,3.0552888,3.0552888,-0.26208508,-0.26208508,-0.0047657071,0,0,2.177737,0,14,14,1,0,4.1666665,2.2222223,1.3333334,4.1666665,2.2222223,1.3333334,1.5432099,2,0,1,0,-0.226,-0.024660001,2.2725201,0,1,6,1,1,2,0,0,0,0.69685858,-0.69685858,0.25,0.5,0,0,0,88.233894,0,0,0,0,0,0,0,0,0,5.0075121,0.9462952,0.053704809,0.053704809,0.053704809,0.9462952,0,88.233894,5.0075121,5.0075121,5.0075121,88.233894,0,0,0,0,0,0,0,1,0,0,0,1,0,93.241409,0,0,0,93.241409,0,3,0,1,0,0,1,0.033199999,0,0,21.999775,83.705032,0,0,0,0,0,0,2.1638,21.999775,0,0,0,0,0,83.705032,0,18.459999,0.91829586,3.5849626,1.5219281,4.7821221,93.241409,95.432671,5.0075121,0,0,0,88.233894,0,5.0075121,88.105995,27,3,24 O=C(O)CCCCC(=O)O,Hexanedioic acid,DSSTox2DMolFile,3.178,124-04-9,20.43593,0,0,2,3,4,0,0,0,20,4,8,10,4,29.709505,1.4854753,0,0,6,0,0,10,0,0,4,0,0,2.9286928,-2.5616179,-0.51627213,0.44767353,2.5809493,-2.4818525,-0.4777776,0.39325818,2.677778,-2.33759,-0.30401537,0.58176947,2.8060098,12.84807,5,0.55555558,0,19,2,9,5,5,0.55555558,17,0,7.9831276,5.539351,3.8284271,3.9831276,4.6258979,3.0625687,2.2071068,2.3164966,0,0,0.922571,7,0,-0.76710945,-0.46337116,0.088552997,2.1604469,-0.87458265,-0.36841723,0.037824661,2.2147391,-0.524755,-0.23611055,0.20529382,2.3640566,4.5341711,9.0301237,3.4040012,-0.49738264,-0.34147704,-0.26148072,0,1.909019,3.5331964,-1.9810247,4.6598682,14,1.0988164,5.5813355,10,5.7600002,9.1428576,8.1884441,4.5998402,7.1523266,3.7665534,4,2,1,0,0.36000001,0.25040001,3.4956801,0,1,0,1,0,5,0,0,0,0.82182544,-0.82182544,0.366826,0.31831238,31.616989,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.61508745,0.36937231,0.18468615,0.38491258,0.63062769,0.20022643,90.367821,54.267685,27.133842,56.550838,92.650978,29.416998,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,146.91866,0,0,0,146.91866,0,4,0,0,0,0,0,0.71600002,0,15.490929,47.724434,50.770454,0,0,0,0,75.473625,0,3.37396,47.724434,0,50.770454,0,0,75.473625,15.490929,0,74.599998,0.68007702,4.1699252,2.7247529,6.2517991,146.91866,147.48132,0,0,0,0,63.233978,29.416998,54.267685,146.142,151,7,38 NCCCCCCCCCCCC,1-Dodecanamine,DSSTox2DMolFile,6.2550001,124-22-1,40.223412,0,0,1,2,1,0,0,0,40,1,2,13,12,41.475613,1.0368903,0,0,12,0,0,27,0,1,0,0,0,2.7581499,-2.7319317,0.022977512,0.11821323,2.6603715,-2.6764386,0.123,0.2142,2.8295112,-2.4774885,0.096270002,0.1057,2.915926,28.856588,10,0.83333331,0,39,0,12,12,10,0.83333331,39,0,9.7781744,9.355525,8.7781744,8.7781744,6.4142137,6.115355,5.7071066,5.7071066,0,0,0.65842545,12,0,-0.84146857,-0.1370225,-0.041786768,2.556922,-1.3632665,-0.037,0.054200001,2.6980286,-0.53450173,-0.063730001,-0.054299999,2.7726371,2.0637193,1.737501,1.038967,1.8320369,5.0011835,-4.3906484,0,0,5.9543891,0.99933034,14,3.8261449,1.0055794,4.357214,13,12,12,13,12,12,12,1,2,1,0,4.3070002,-4.4478598,6.0744843,0,1,0,1,0,10,0,0,0,0.13138734,-0.13138734,0.83194047,1,187.49339,0,20.299505,0,0,0,0,108.45092,0,17.742489,0,0,0,0,1,0.078668319,0,0,0.9213317,0,225.53539,17.742489,0,0,207.79291,0,0.5,1,0,0,0,0,1,0,0,0,1,0,225.53539,0,0,0,225.53539,0,6,0,0,0,0,1,3.8659999,32.897186,0,0,18.439579,0,0,0,0,188.68405,33.326015,6.0898399,0,0,0,0,32.897186,188.68405,18.439579,33.326015,26.02,0.5894835,4.5849624,3.3578677,6.9973397,225.53539,240.17754,0,0,0,0,207.79291,0,17.742489,185.355,364,10,46 O=[N+]([O-])C(CO)(CO)CO,1 3-Propanediol 2-(hydroxymethyl)-2-nitro-,DSSTox2DMolFile,2.7320001,126-11-4,18.151136,1,0,0,1,3,0,0,0,19,3,6,10,5,32.571659,1.7142978,0,0,4,0,0,9,0,1,5,0,0,4.1774755,-2.5265999,-0.76385206,0.80287957,2.7381239,-2.8019636,-0.93311262,0.59000206,2.4478943,-2.401279,-0.63865978,0.89207786,2.8416536,11.094863,4,0.44444445,0,18,1,9,4,4,0.44444445,17,0,8.1986704,5.2266712,2.6213202,2.6213202,4.6253562,2.5980988,1.0606601,1.0606601,0,0,1.0909936,4,0,-0.77561349,-0.43654758,0.24328789,2.2656455,-0.96912736,-0.61995995,-0.0023672376,2.0625899,-0.54237539,-0.29938909,0.27216741,2.3965304,6.4069562,8.9580946,4.5217004,-1.0426362,-1.0426362,0.39152825,0,1.0224698,3.1872463,0,14,14,1,0,10,4,1.9911112,8.9439201,3.5286853,1.7367978,3.1560278,6,3,1,0,-1.7079999,0.25637001,3.0494461,1,1,0,1,0,4,0,0,0,1.1649605,-1.1649605,0.28933847,0.22616445,4.0280342,0,0,0,0,66.175423,0,0,0,0,0,40.700764,33.931049,0,0.02781114,0.51528758,0.51528758,0.97218883,0.48471245,0.45690131,4.0280342,74.631813,74.631813,140.80724,70.203461,66.175423,0.5,1,0,0,0,0,1,0,0,0,1,0,144.83527,0,0,0,144.83527,0,2,1,0,0,0,0,-2.0211999,76.155678,7.0856161,0,113.71378,0,0,0,0,0,0,3.09828,7.0856161,76.155678,50.935009,0,0,0,62.778774,0,106.51,0.68007702,4.1699252,1.9655962,6.3651419,144.83527,130.19873,0,0,0,0,70.203461,33.931049,40.700764,151.118,114,15,42 P(=O)(OCCCC)(OCCCC)OCCCC,Phosphoric acid tributyl ester,DSSTox2DMolFile,4.513,126-73-8,45.961411,0,0,2,3,4,0,0,0,44,0,4,17,12,60.81348,1.3821245,0,0,12,0,0,27,0,0,4,1,0,3.945843,-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 O=C1CC(=O)CC(C)(C)C1,1 3-Cyclohexanedione 5 5-dimethyl-,DSSTox2DMolFile,1.086,126-81-8,23.685516,1,1,0,0,2,0,0,0,22,0,2,10,6,29.087946,1.3221793,0,0,8,0,0,12,0,0,2,0,0,2.5338519,-2.7185166,0.010747734,0.041892633,2.7372887,-2.6760261,0.07670144,0.123,2.7905912,-2.4780109,0.1057,0.15722305,2.9823663,15.034484,0,0,0,22,2,10,2,0,0,20,0,7.776021,6.4378171,5.6213202,5.776021,4.4948006,3.5295687,3.1213202,3.3401,0,0,0.78879994,4,0,-0.78469437,-0.23522235,-0.11810736,2.4509766,-0.81851703,-0.16147323,-0.037,2.4956834,-0.5303272,-0.068974413,-0.054299999,2.6738188,3.1858864,3.9217095,3.9217095,1.3264202,1.3264202,-1.509958,0,1.3796897,3.8408704,0,14,14,1,0,8.1000004,2.5599999,2.2857144,6.6326399,2.0443733,1.7880816,1.3559592,2,0,1,0,0.51099998,-1.28005,3.8920419,0,1,6,1,1,2,0,0,0,0.59120601,-0.59120601,0.26733643,0.5,58.816898,31.616989,15.808495,16.917038,0,0,0,0,0,0,0,0,27.133842,0,0.81946069,0.18053931,0.18053931,0.18053931,0.81946069,0,123.15942,27.133842,27.133842,27.133842,123.15942,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,150.29326,0,0,0,150.29326,0,3,1,1,0,0,0,1.3347,0,11.375222,47.724434,0,0,0,0,0,56.605217,66.652031,3.7646,47.724434,0,0,0,0,56.605217,11.375222,66.652031,34.139999,0.72192812,4.321928,1.9717262,6.3525534,150.29326,162.38084,27.133842,0,0,0,106.24239,16.917038,27.133842,140.18199,109,11,50 ClCC(O)C,2-Propanol 1-chloro-,DSSTox2DMolFile,2.586,127-00-4,12.929551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,0,3,1,0,7,0,0,1,0,0,2.5395389,-2.4787021,-0.21499935,0.23963557,2.4793947,-2.5464101,-0.11837281,0.47405744,2.4489021,-2.2483859,-0.069070436,0.51490873,2.7083313,8.0724487,1,0.25,0,11,0,4,3,1,0.25,11,0,4.2844572,3.8655641,2.284457,2.284457,2.2700555,2.0455811,0.98559856,0.98559856,1,1,0.97678632,3,0,-0.79547018,-0.2652835,-0.036059588,1.8331027,-0.90241694,-0.16233799,0.067570321,1.8559446,-0.52000672,-0.1099182,0.19432254,2.0512743,1.6659122,2.6711404,1.5181009,0.85095656,0.85095769,-0.59202665,0,0,2.1177099,-3.8281614e-006,12.417008,14,1.0000516,2.2822192e-006,5,2.25,4,6.7703705,3.326072,6.7187557,4.5037479,1,1,1,0,0.61199999,-0.48049,2.2648854,1,1,0,1,0,1,0,0,0,0.33272007,-0.33272007,0.50571948,0.66658455,29.408449,0,18.119701,8.458519,0,0,0,0,0,29.581947,0,13.566921,0,0,0.86314774,0.43525127,0.13685225,0.13685225,0.56474876,0,85.568619,43.148869,13.566921,13.566921,55.986671,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.135536,0,0,0,99.135536,0,2,1,0,0,0,0.40000001,0.60600001,25.385227,0,6.4686494,19.183437,0,0,0,0,0,72.474655,2.2400801,0,25.385227,0,6.4686494,0,0,19.183437,72.474655,20.23,0.90438145,3,1.5219281,4.1971598,99.135536,89.56411,0,0,0,0,85.568619,0,13.566921,94.541,18,2,16 O/N=C(\C)/C,2-Propanone oxime,DSSTox2DMolFile,2.1170001,127-06-0,11.849551,1,1,0,0,2,0,0,0,12,1,3,5,2,18.613178,1.5510982,0,0,3,0,0,7,0,1,1,0,0,2.7058988,-2.3020675,-0.09249685,0.15923131,2.297086,-2.2718723,-0.038675889,0.22935462,2.3488631,-2.0398118,0.025211584,0.27372903,2.5743382,7.6524491,0,0,0,11,1,4,2,0,0,10,0,4.2844572,3.3944273,2.5,2.5773504,2.2700555,1.4236068,1,1.1547005,0,0,0.80604196,3,0,-0.76408964,-0.21560794,-0.080071479,1.725513,-0.77743095,-0.14942156,0.0054338248,1.7885506,-0.46670771,-0.081259198,0.035464875,1.9836915,2.8592896,3.5965745,1.2843988,-0.39267069,-0.049927343,-0.12782486,0,0.90661711,1.9969167,-9.8141274e-005,11.008105,14,1.0040987,4.7545319,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,2,1,1,0,0.34299999,0.24817,2.0467827,0,1,1,1,0,0,0,0,0,0.16629282,-0.16629282,0.40193078,0.63231599,58.816898,6.6995511,0,0,0,0,0,0,16.965525,10.885262,0,0,0,0,1,0.29829293,0,0,0.70170707,0,93.367233,27.850786,0,0,65.516449,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,93.367233,0,0,0,93.367233,0,2,1,0,0,0,1,0.85640001,0,2.7567475,25.604103,0,0,19.399862,0,0,0,66.652031,2.14118,0,19.399862,25.604103,0,0,0,2.7567475,66.652031,32.59,0.90438145,3,1.5219281,4.1971598,93.367233,81.929977,10.885262,0,0,0,58.816898,6.6995511,27.850786,73.095001,18,2,16 ClC(Cl)=C(Cl)Cl,1 1 2 2-Tetrachloroethylene,DSSTox2DMolFile,3.9549999,127-18-4,12.24,0,0,1,1,0,0,0,0,6,0,0,6,4,5.5097752,0.91829586,0,0,2,4,0,0,0,0,0,0,0,3.1344802,-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 OC(C#C)(C)c1ccccc1,Benzenemethanol alpha-ethynyl-alpha-methyl-,DSSTox2DMolFile,3.112,127-66-2,25.069929,1,1,0,0,1,0,6,0,21,1,2,11,10,25.800104,1.2285764,0,0,10,0,0,10,0,0,1,0,0,2.471256,-2.4236553,-0.61789316,0.68272305,2.439213,-2.3211339,-0.55859441,0.72718912,2.5511394,-2.1778708,-0.46093568,0.83200115,2.6861305,10.93207,1,0.090909094,6,21,0,11,2,2,0.18181819,14,1,8.3199911,6.4113154,5.9641018,7.3199911,5.165832,3.4229655,3.1993587,4.665832,1,1,0.70759177,6,0,-0.76588774,-0.38456318,0.080175482,2.1821337,-0.78012973,-0.28577733,0.14688058,2.3104873,-0.50799811,-0.20633109,0.19570948,2.460393,1.2758287,4.4394908,3.0089359,1.9957325,1.9957325,-1.9682673,0,4.1635633,4.433845,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.2307816,2.3619528,1.3965486,1.3378919,1,1,1,0,2.2179999,-2.4017601,4.5586934,0,1,6,1,1,2,0,0,0,0.26650742,-0.26650742,0.74591094,0.77982652,2.2085397,29.408449,0,0,0,0,0,124.25941,0,0,0,13.566921,0,0,0.91993243,0.81340671,0.080067605,0.080067605,0.18659329,0,155.8764,137.82634,13.566921,13.566921,31.616989,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.44333,0,0,0,169.44333,0,3,0,1,0,0,0.090909094,1.8388079,25.385227,0,0,17.030573,34.673759,0,0,88.215919,0,33.326015,4.4962802,0,25.385227,0,20.216148,0,88.215919,31.488184,33.326015,20.23,0.68403846,4.4594316,2.3250134,6.6146426,169.44333,192.35526,0,0,0,0,155.8764,0,13.566921,146.189,150,14,52 ClC(Cl)(Cl)SN1C(=O)C2C(C1=O)CC=CC2,1H-Isoindole-1 3(2H)-dione 3a 4 7 7a-tetrahydro-2-((trichloromethyl)thio)-,DSSTox2DMolFile,6.3509998,133-06-2,33.318344,0,0,1,1,2,0,0,0,24,0,2,16,9,50.754887,2.1147869,0,0,9,3,0,8,0,1,2,0,1,2.0954227,-2.5998623,-0.56364614,0.45445603,2.752584,-2.576133,-0.47929123,0.69818717,2.7410445,-2.3723145,-0.37394989,0.72619832,2.9979081,16.181656,1,0.05882353,0,25,3,17,3,2,0.11764706,22,0,11.922285,11.11375,5.2236147,5.6378284,7.3996654,6.5934072,2.8770101,3.3164966,2,2,1.0975432,7,0,-0.76439458,-0.41598278,0.019637164,2.4925301,-0.95586962,-0.32521108,0.26173568,2.5226321,-0.51129073,-0.20118521,0.4253,2.7543063,4.9187875,3.1270494,3.1270494,3.2556458,3.2556458,-4.2596707,0,2.7555768,6.3373685,0,14,14,1,0,12.456747,4.3491125,2.4882813,14.613858,5.1579132,2.9750369,4.7110634,3,0,1,0,2.6110799,-3.69225,6.6023502,1,1,10,1,2,1,0,0,0,1.0309854,-1.0309854,0.24907538,0.26286131,54.970417,4.4170794,0,0,25.899061,0,0,31.616989,88.745842,0,0,0,27.133842,0,0.77217901,0.63362241,0.1165627,0.22782098,0.36637759,0.11125828,179.75032,147.49667,27.133842,53.032902,85.28656,25.899061,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,232.78323,0,0,0,232.78323,0,4,1,2,0,0,0.375,2.9135001,0,12.036128,47.724434,0,8.8215923,0,0,35.286369,37.736813,149.42696,6.5089002,47.724434,1.5185606,8.8215923,0,0,73.023178,10.517568,149.42696,37.380001,0.56510133,5.0874629,2.6690199,7.7233143,232.78323,266.53073,27.133842,0,0,0,156.3969,49.252491,27.133842,300.59299,405,24,86 ClC(Cl)(Cl)SN1C(=O)c2c(C1=O)cccc2,1H-Isoindole-1 3(2H)-dione 2-((trichloromethyl)thio)-,DSSTox2DMolFile,6.2069998,133-07-3,30.651173,0,0,1,1,2,0,6,0,20,0,2,16,9,43.15435,2.1577175,0,0,9,3,0,4,0,1,2,0,1,2.102649,-2.1705112,-0.53604782,0.57399243,2.4188325,-2.2541196,-0.36984071,0.75787961,2.4428291,-1.8058943,-0.31051278,0.83639205,2.7585628,11.808828,1,0.05882353,6,21,2,17,3,2,0.11764706,13,0,11.922285,10.699536,4.809401,5.6378284,7.3996654,6.0437474,2.3273504,3.3164966,0,0,1.0975432,7,0,-0.73878807,-0.43652564,0.03457091,2.2077184,-0.94100142,-0.3150472,0.45088363,2.2762485,-0.39894781,-0.17495984,0.4253,2.5321226,4.8230038,1.9523094,1.9523094,4.5078621,4.5078621,-5.1738691,0,5.5212436,6.3690548,0,14,14,1,0,12.456747,4.3491125,2.4882813,13.247801,4.6450315,2.6660657,3.8460283,3,0,1,0,4.2110801,-5.5022502,6.5097919,1,1,10,1,2,1,0,0,0,0.95357609,-0.95357609,0.28595766,0.27896607,86.587402,4.4170794,0,0,0,25.899061,0,0,88.745842,0,0,0,27.133842,0,0.77217901,0.49780083,0.1165627,0.22782098,0.50219917,0.11125828,179.75032,115.87968,27.133842,53.032902,116.90355,25.899061,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,232.78323,0,0,0,232.78323,0,4,1,2,0,0,0.75,3.2585001,0,12.036128,0,0,54.095581,0,0,70.572739,0,149.42696,6.4823999,47.724434,1.5185606,0,6.37115,0,70.572739,10.517568,149.42696,37.380001,0.56510133,5.0874629,2.6690199,7.7233143,232.78323,266.53073,27.133842,0,0,0,156.3969,49.252491,27.133842,296.561,405,24,86 O=C(Oc1ccccc1)c1c(O)cc(N)cc1,Salicylic acid 4-amino- phenyl ester (8CI),DSSTox2DMolFile,4.6820002,133-11-9,33.720722,1,1,0,0,2,0,12,0,28,2,4,17,12,43.691586,1.5604138,0,0,13,0,0,11,0,1,3,0,0,1.8091697,-2.2393081,-0.64358836,0.70238155,2.2399514,-2.3286018,-0.53807992,0.80591482,2.3788321,-1.9134653,-0.49986199,0.85431087,2.5505359,14.239277,2,0.11111111,12,29,1,18,0,3,0.16666667,16,0,12.250712,8.9598627,7.1188021,8.5436058,8.1647034,5.0233717,3.8987174,5.6161566,0,0,0.81538481,10,0,-0.811773,-0.47298315,0.082204923,2.2296009,-1.3343025,-0.32600528,0.16445385,2.3685362,-0.42807409,-0.21605732,0.19305076,2.5239983,3.931205,8.0278091,2.8551209,2.4861655,2.4565897,-3.0995967,0,7.9110079,6.4828067,-0.21701191,7.5572715,14,1.6872499,0.14584443,13.432098,6.25,3.7288942,9.0171566,4.0799408,2.3800645,2.1640861,4,3,1,0,2.556,-2.8578701,6.4133339,1,1,12,1,2,2,0,0,0,0.82138342,-0.82138342,0.36772782,0.33187911,126.46796,8.9080906,16.917038,0,0,0,14.708499,0,0,17.742489,13.566921,0,16.070677,0,0.85642815,0.22100811,0.074962921,0.14357187,0.77899188,0.06860894,183.60249,47.380089,16.070677,30.779177,167.00159,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,214.38167,0,0,0,214.38167,0,5,0,2,0,0,0.82352942,2.1935999,69.282303,7.7454643,0,0,27.047791,0,0,141.14548,0,13.243604,6.3919702,23.862217,36.385113,0,13.672431,2.7567475,174.04266,7.7454643,0,72.550003,0.54234898,5.1699252,3.0468957,7.8599234,214.38167,267.5387,13.566921,0,0,17.742489,152.29309,17.212255,44.876331,229.235,546,23,84 O=C(N(CC)CC)c1cc(C)ccc1,Benzamide N N-diethyl-3-methyl-,DSSTox2DMolFile,3.24,134-62-3,34.357479,1,1,0,0,1,0,6,0,31,0,1,14,11,41.073666,1.324957,0,0,12,0,0,17,0,1,1,0,0,2.4718425,-2.5883598,-0.20878917,0.0485784,2.5041964,-2.6503198,-0.025166363,0.12802899,2.4818735,-2.3084288,0.073581025,0.21607845,2.7803049,21.522518,4,0.2857143,6,31,1,14,4,4,0.2857143,24,0,10.552042,9.0790768,8.2236147,8.9746914,6.6850705,5.0457673,3.9855807,4.9578905,0,0,0.71262234,7,0,-0.85148185,-0.36073753,-0.1114216,2.380877,-0.95939708,-0.24416155,-0.037,2.4322181,-0.5167951,-0.10368958,-0.016786594,2.649358,2.017766,4.6430087,4.6430087,3.052573,3.052573,-2.9670715,0,4.2682457,5.8584332,0,14,14,1,0,12.071428,5.7777777,3.2727273,8.9811068,4.1909242,2.3279636,2.6885097,2,0,1,0,2.4189999,-2.55336,5.9370813,0,1,6,1,1,3,0,0,0,0.60978359,-0.60978359,0.42143095,0.5187754,119.84234,2.2085397,40.59901,0,0,12.949531,0,33.825527,0,0,0,0,13.566921,0,0.88108778,0.21252994,0.060840428,0.11891219,0.78747004,0.058071762,196.47542,47.392448,13.566921,26.516451,175.59943,12.949531,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,222.99187,0,0,0,222.99187,0,4,0,1,0,0,0.35714287,2.47702,0,8.3830976,0,36.879158,30.233366,0,0,70.572739,0,99.978043,5.84305,23.862217,3.1243138,0,6.37115,0,70.572739,42.137939,99.978043,20.309999,0.59167278,4.8073549,2.68261,7.3196106,222.99187,244.36224,13.566921,0,0,0,196.47542,12.949531,13.566921,191.274,307,19,64 Oc1cc2c(cc1)cccc2,2-Naphthalenol,DSSTox2DMolFile,4.6199999,135-19-3,23.736343,1,1,0,0,1,0,10,0,19,1,2,11,10,23.491343,1.2363864,0,0,10,0,0,8,0,0,1,0,0,1.97184,-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 C(=C)(C)C1CC=C(C)CC1,Cyclohexene 1-methyl-4-(1-methylethenyl)-,DSSTox2DMolFile,2.1489999,138-86-3,28.268688,0,0,1,1,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.2807817,-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 NCCN1CCNCC1,Piperazine 1-(2-aminoethyl)-,DSSTox2DMolFile,1.771,140-31-8,23.861895,1,0,0,1,3,0,0,0,24,2,5,9,6,31.171078,1.298795,0,0,6,0,0,15,0,3,0,0,0,2.0778608,-2.7599976,-0.27545992,0.30037504,2.6495299,-2.9292293,-0.26337442,0.36726752,2.5067954,-2.4725862,-0.10692604,0.35146087,2.9272156,18.378105,2,0.22222222,0,24,0,9,3,2,0.22222222,24,0,6.5270977,5.7672048,4.2426405,4.2426405,4.4318519,3.5640383,1.5,1.5,0,0,0.76891959,6,0,-0.85407633,-0.33652955,0.014788972,2.3774724,-1.3633037,-0.358576,0.099995732,2.2776215,-0.51402605,-0.13853195,0.028926956,2.6137323,6.2878866,2.9075902,1.6762156,-5.636734,-0.63556629,-0.19824515,0,0,3.7221072,1.9903929,14,3.9365025,1.0753143,6.9743938,7.1111112,3.9200001,2.3801653,7.1111112,3.9200001,2.3801653,3.0972838,3,3,1,0,-1.492,0.90442997,3.6890142,0,1,6,1,1,4,0,0,0,0.6139223,-0.6139223,0.20617609,0.43808264,0,60.898518,60.898518,0,0,0,0,0,0,17.742489,0,5.6825762,0,0,0.96086973,0.1613051,0.039130241,0.039130241,0.83869493,0,139.53952,23.425066,5.6825762,5.6825762,121.79704,0,0.5,1,0,0,0,0,1,0,0,0,1,0,145.22211,0,0,0,145.22211,0,3,0,1,0,0,1,-1.1497,50.90794,3.1243138,0,110.63747,0,0,0,0,0,0,3.83641,0,3.1243138,18.01075,0,32.897186,0,110.63747,0,41.290001,0.7642045,4.1699252,2.3334491,5.9761019,145.22211,148.37311,0,0,0,0,121.79704,0,23.425066,129.207,94,8,38 O=C(OCC)C=C,2-Propenoic acid ethyl ester,DSSTox2DMolFile,4.6030002,140-88-5,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.9058056,-2.3682497,-0.36025488,0.2451137,2.3571937,-2.385762,-0.24794999,0.28962973,2.3639896,-2.1433594,-0.11865902,0.33372027,2.5822427,11.619656,2,0.33333334,0,14,2,6,2,3,0.5,12,0,5.6986704,4.3080606,3.4915638,3.9915638,3.3080604,2.1009536,1.4040302,1.8224618,0,0,0.77764767,5,0,-0.76125729,-0.39142469,-0.038295504,1.8203001,-0.84404254,-0.27850622,0.0072162854,1.8296645,-0.51349193,-0.16106662,0.039051637,2.0483172,2.4353309,3.5573728,3.5573728,0.92883772,0.92883772,-0.90889257,0,1.8565019,2.711565,0,14,14,1,0,7,4.1666665,3.8399999,5.2939663,2.9789441,2.5749915,2.2529185,2,0,1,0,1.062,-0.82214999,2.792984,0,1,0,1,0,2,0,0,0,0.55720162,-0.55720162,0.53106111,0.53489107,58.816898,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.75852472,0.12608106,0.12608106,0.2414753,0.87391895,0.11539423,96.683868,16.070677,16.070677,30.779177,111.39236,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.46304,0,0,0,127.46304,0,3,0,0,0,0,0.5714286,0.73549998,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,0,65.426811,2.6830001,34.862103,0,0,0,0,17.643185,28.671722,65.426811,26.299999,0.80309099,3.5849626,2.1359327,5.2161746,127.46304,118.37366,13.566921,0,0,0,96.683868,17.212255,13.566921,100.117,50,5,24 O=C(OCCCC)CCC(=O)OCCCC,Butanedioic acid dibutyl ester,DSSTox2DMolFile,4.7129998,141-03-7,38.997444,1,0,0,1,2,0,0,0,38,0,2,16,10,50.294201,1.3235316,0,0,12,0,0,22,0,0,4,0,0,3.3299894,-2.5788014,-0.22989984,0.056578733,2.5657051,-2.5331874,-0.089561529,0.123,2.6443138,-2.3435087,0.047344983,0.1057,2.7944484,29.798553,9,0.60000002,0,37,2,15,4,11,0.73333335,35,0,12.225768,10.289847,8.6568546,8.8115549,7.7019072,6.0151672,4.6213202,4.73071,0,0,0.78300154,13,0,-0.78602201,-0.3726483,-0.10342126,2.3643143,-0.85019153,-0.26530242,-0.037,2.399297,-0.52895695,-0.13128667,-0.054299999,2.5703135,4.7216825,6.9102159,6.9102159,2.3209643,2.3209643,-2.3446829,0,1.9102981,6.2596822,0,14,14,1,0,16,11.484375,11.324445,14.19264,10.10025,9.895751,8.9593258,4,0,1,0,2.7980001,-2.25912,6.37292,0,1,0,1,0,9,0,0,0,1.1311532,-1.1311532,0.24080785,0.26640844,122.05088,0,31.616989,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.76263744,0.12393368,0.12393368,0.23736253,0.87606633,0.11342885,197.78482,32.141354,32.141354,61.558353,227.20181,29.416998,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,259.34317,0,0,0,259.34317,0,7,0,0,0,0,0.625,2.4532001,0,15.490929,69.724205,41.852516,0,0,0,0,113.21043,66.652031,6.0967999,69.724205,0,0,0,0,113.21043,57.343445,66.652031,52.599998,0.521222,4.9068904,3.4254913,7.6389313,259.34317,265.80789,27.133842,0,0,0,197.78482,34.424511,27.133842,230.304,590,15,62 O=C(OCC)/C=C\C(=O)OCC,2-Butenedioic acid (Z)- diethyl ester (9CI),DSSTox2DMolFile,3.9809999,141-05-9,25.289516,1,0,0,1,2,0,0,0,24,0,2,12,6,35.01955,1.4591479,0,0,8,0,0,12,0,0,4,0,0,3.2985995,-2.3760335,-0.33061209,0.22135444,2.3715482,-2.3995001,-0.21530358,0.27320921,2.3705761,-2.1491487,-0.096368298,0.30289939,2.6017687,18.866484,4,0.36363637,0,23,3,11,2,6,0.54545456,20,0,9.3973408,7.2019072,5.5689139,5.9831276,5.7019072,3.718744,2.3248971,2.73071,0,0,0.83508432,9,0,-0.76261592,-0.38045889,-0.04932671,2.0242546,-0.8489871,-0.27057448,0.0020064402,2.0051639,-0.51439452,-0.15336351,0.020334015,2.2535157,4.6931429,5.8752489,5.8752489,1.3230431,1.3230431,-1.6094601,0,3.0394635,4.4239225,0,14,14,1,0,12,7.6388888,7.4380164,9.4662008,5.8825803,5.6199369,4.6404738,4,0,1,0,1.154,-1.56712,4.4550815,0,1,1,1,0,4,0,0,0,1.1143951,-1.1143951,0.26568902,0.26744601,58.816898,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.68610162,0.16389519,0.16389519,0.31389835,0.83610481,0.15000317,134.55084,32.141354,32.141354,61.558353,163.96783,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,196.10919,0,0,0,196.10919,0,5,0,0,0,0,0.5,0.6688,0,15.490929,69.724205,41.852516,0,0,0,35.286369,0,66.652031,4.2406001,69.724205,0,0,0,0,35.286369,57.343445,66.652031,52.599998,0.61674827,4.4594316,2.9312768,6.8117771,196.10919,191.698,27.133842,0,0,0,134.55084,34.424511,27.133842,172.17999,244,11,46 O=C(OCC)CCCCC(=O)OCC,Hexanedioic acid diethyl ester,DSSTox2DMolFile,4.0500002,141-28-6,32.810272,1,0,0,1,2,0,0,0,32,0,2,14,8,43.722069,1.3663146,0,0,10,0,0,18,0,0,4,0,0,3.2025063,-2.573848,-0.23037407,0.056303322,2.5918438,-2.5137601,-0.089663759,0.123,2.6826794,-2.3474915,0.047343146,0.1057,2.8188069,25.425726,7,0.53846157,0,31,2,13,5,9,0.69230771,29,0,10.811555,8.8756342,7.2426405,7.3973413,6.7019072,5.0151672,3.6213202,3.73071,0,0,0.80482459,11,0,-0.77125615,-0.38264221,-0.10369667,2.3242502,-0.84739423,-0.26892951,-0.037,2.3676994,-0.52751338,-0.13139762,-0.054299999,2.5307672,4.7989178,7.146338,7.146338,1.1729807,1.1729807,-1.5923802,0,1.910194,5.3508968,0,14,14,1,0,14,9.5510206,9.3727808,12.191621,8.2219591,7.9975386,7.1599293,4,0,1,0,1.5700001,-1.22868,5.4379268,0,1,0,1,0,7,0,0,0,1.1311992,-1.1311992,0.24032515,0.26640528,90.433891,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.72968256,0.14114036,0.14114036,0.27031741,0.85885966,0.12917706,166.16783,32.141354,32.141354,61.558353,195.58482,29.416998,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,227.72618,0,0,0,227.72618,0,6,0,0,0,0,0.42857143,1.673,0,15.490929,69.724205,41.852516,0,0,0,0,75.473625,66.652031,5.1733999,69.724205,0,0,0,0,75.473625,57.343445,66.652031,52.599998,0.56466961,4.7004399,3.2310617,7.2466373,227.72618,228.75294,27.133842,0,0,0,166.16783,34.424511,27.133842,202.25,401,13,54 CC1OC(C)CNC1,Morpholine 2 6-dimethyl-,DSSTox2DMolFile,2.474,141-91-3,21.130308,1,1,0,0,2,0,0,0,21,1,3,8,6,28.623175,1.3630083,0,0,6,0,0,13,0,1,1,0,0,2.2306376,-2.7219381,-0.26811534,0.24995399,2.6618798,-2.8650525,-0.18211117,0.30581743,2.5760951,-2.462636,-0.10023704,0.33032265,2.9102376,16.787691,0,0,0,21,0,8,1,0,0,21,0,5.9831276,5.4771624,4.5689139,4.5689139,3.7876937,3.1497085,1.9711971,1.9711971,2,2,0.76043183,4,0,-0.8378951,-0.29151431,-0.040224951,2.3142843,-1.1538789,-0.23916191,0.021714337,2.2723148,-0.51736766,-0.13921426,0.02702073,2.5326273,3.4715447,2.8379567,2.2937996,-1.3343189,0.065316454,-0.48557511,0,0,3.2383423,0.96029681,14,5.6164203,1.181754,1.9234201,6.125,2.52,1.8,6.125,2.52,1.8,1.9293751,2,1,1,0,0.389,-0.30338001,3.2930295,0,1,6,1,1,2,0,0,0,0.56871307,-0.56871307,0.23311867,0.62558889,58.816898,0,57.516052,0,0,0,0,0,0,0,0,5.6825762,0,2.503756,0.93425649,0.065743491,0.065743491,0.065743491,0.93425649,0,116.33295,8.1863317,8.1863317,8.1863317,116.33295,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,124.51928,0,0,0,124.51928,0,3,0,1,0,0,0.25,0.38319999,18.01075,0,23.937187,36.879158,0,0,0,0,0,66.652031,3.2878699,10.999887,0,18.01075,12.937299,0,0,36.879158,66.652031,21.26,0.8112781,4,1.892153,5.6637831,124.51928,134.22899,2.503756,0,0,0,116.33295,0,8.1863317,115.17599,61,7,36 O=C(O)CCCCC,Hexanoic acid,DSSTox2DMolFile,2.8399999,142-62-1,20.165516,1,0,0,1,2,0,0,0,20,2,4,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,2.7370529,-2.6165919,-0.33624694,0.31047332,2.5808623,-2.4799213,-0.27670753,0.30315164,2.7242286,-2.3753994,-0.16735965,0.42283043,2.8208926,14.076484,4,0.5714286,0,19,1,7,5,4,0.5714286,18,0,6.4057775,5.1838889,4.3284273,4.4057775,3.7700555,2.9883912,2.5606601,2.615355,0,0,0.78055644,6,0,-0.79565233,-0.33491322,0.017150979,2.1672609,-0.87253088,-0.21642041,0.012818721,2.277194,-0.53048742,-0.17339982,0.11755919,2.3759241,2.2713914,4.7200155,1.9127855,1.4301628,1.5096186,-1.0905768,0,0.95450425,3.2146695,-0.99026549,4.9925618,14,1.056306,2.7614822,8,5.1428571,7.1999998,7.054143,4.4425101,6.10812,3.9172628,2,1,1,0,1.722,-1.34117,3.2791646,0,1,0,1,0,4,0,0,0,0.41091272,-0.41091272,0.73365164,0.63662475,76.833931,15.808495,0,0,0,0,14.708499,0,0,13.566921,0,0,13.566921,0,0.78975004,0.20176145,0.10088073,0.21024998,0.79823858,0.10936926,106.20935,27.133842,13.566921,28.275419,107.35093,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,0,0,0,0,0,1.6513,0,7.7454643,23.862217,25.385227,0,0,0,0,75.473625,33.326015,3.1777799,23.862217,0,25.385227,0,0,75.473625,7.7454643,33.326015,37.299999,0.75787848,3.8073549,2.4620872,5.5870352,134.48477,133.32027,0,0,0,0,92.642426,14.708499,27.133842,116.16,79,5,28 O(CCCC)CCCC,Butane 1 1'-oxybis-,DSSTox2DMolFile,3.6059999,142-96-1,26.884274,1,0,0,1,1,0,0,0,27,0,1,9,8,29.323313,1.0860486,0,0,8,0,0,18,0,0,1,0,0,2.5950828,-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,6.1129999,143-50-0,40.202,0,0,2,2,1,0,0,0,21,0,1,21,18,25.800104,1.2285764,0,0,10,10,0,0,0,0,1,0,0,2.060313,-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=C(O)C1C(C(=O)O)C2OC1CC2,7-Oxabicyclo(2.2.1)heptane-2 3-dicarboxylic acid,DSSTox2DMolFile,4.0799999,145-73-3,24.757931,0,0,2,3,5,0,0,0,23,4,9,13,6,35.213005,1.5310001,0,0,8,0,0,10,0,0,5,0,0,2.157974,-2.6250539,-0.60049814,0.57033187,2.8875954,-2.7074206,-0.6030404,0.55258203,2.8333194,-2.4320183,-0.45883,0.68461156,3.0957224,14.76407,2,0.14285715,0,24,2,14,1,2,0.14285715,22,0,9.5854216,6.8427868,4.7236147,4.878315,6.1090608,4.2207131,2.8938468,2.9831634,4,4,0.98255718,5,0,-0.81830871,-0.4624193,0.10177606,2.5704119,-0.89215457,-0.39403155,0.09814623,2.5214736,-0.52495348,-0.26319823,0.20773189,2.7689953,5.6776161,9.7072048,3.866818,-1.3337214,-0.96966255,-0.37969458,0,1.9092128,4.2824306,-1.9926735,4.0767903,14,1.044296,6.9450712,9.5510206,3.2925169,1.4268727,8.2219591,2.7959728,1.1977456,1.7683364,5,2,1,0,-0.47,0.060959999,4.1356869,0,1,8,1,2,4,0,0,0,1.1791149,-1.1791149,0.25776261,0.30332023,31.616989,0,21.334118,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,2.503756,0.57557291,0.40801799,0.21300629,0.42442712,0.59198201,0.21142083,80.084946,56.771439,29.637598,59.054596,82.368103,29.416998,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,139.13954,0,0,0,139.13954,0,3,0,2,0,0,0.07692308,-0.050799999,0,15.490929,71.661621,50.770454,8.8215923,0,0,0,37.736813,0,4.0146599,58.724319,0,59.592045,12.937299,0,37.736813,15.490929,0,83.830002,0.64772749,4.8073549,2.2586439,7.1322746,139.13954,179.20891,2.503756,0,0,0,52.951107,29.416998,56.771439,186.16299,219,17,70 S=C1Sc2c(N1)cccc2,2(3H)-Benzothiazolethione,NIH3DMolFile,4.1820002,149-30-4,22.553965,1,1,0,0,1,0,6,0,15,1,2,10,7,25.342234,1.6894822,0,0,7,0,0,5,0,1,0,0,2,2.0153861,-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 OC(C(CO)C)CC,1 3-Pentanediol 2-methyl-,DougDB3DMolFile,1.1339999,149-31-5,21.499102,1,1,0,0,2,0,0,0,22,2,4,8,6,27.294752,1.2406706,0,0,6,0,0,14,0,0,2,0,0,3.2924781,-2.6724567,-0.41463056,0.52298337,2.6553059,-2.6971028,-0.42297205,0.46234459,2.6626163,-2.442028,-0.33449015,0.59634167,2.8814754,15.304898,3,0.42857143,0,21,0,7,5,3,0.42857143,21,0,6.5689139,5.4633412,4.5689139,4.5689139,3.718744,3.0087137,2.4342871,2.4342871,2,2,0.78055644,5,0,-0.80065447,-0.30061662,0.051676888,2.2926128,-0.8869006,-0.30209878,-0.0088056168,2.3128145,-0.53146571,-0.19047202,0.1210851,2.4927545,2.6519718,4.3448162,2.0903013,0.48859692,0.48859692,-0.36308536,0,0,3.2563384,0,14,14,1,0,8,3.9375,2.8125,8,3.9375,2.8125,3.9375,2,2,1,0,0.778,-0.11798,3.301518,0,1,0,1,0,3,0,0,0,0.44340092,-0.44340092,0.41622269,0.50307304,74.625397,2.2085397,0,30.516994,0,0,0,0,0,0,0,27.133842,0,0,0.79823858,0.20176145,0.20176145,0.20176145,0.79823858,0,107.35093,27.133842,27.133842,27.133842,107.35093,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,134.48477,0,0,0,134.48477,0,3,0,0,0,0,0,0.38569999,50.770454,0,6.4686494,20.926258,4.4107962,0,0,0,18.868406,66.652031,3.25476,0,50.770454,4.4107962,6.4686494,0,18.868406,20.926258,66.652031,40.459999,0.75787848,3.8073549,2.1055162,5.6514521,134.48477,133.32027,0,0,0,0,107.35093,0,27.133842,118.17599,68,8,30 O(C)c1cc(O)ccc1,Phenol 3-methoxy-,DSSTox2DMolFile,3.2219999,150-19-6,19.258345,1,1,0,0,2,0,6,0,17,1,3,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.2859735,-2.2497962,-0.61261505,0.60098588,2.1944103,-2.2433412,-0.54115731,0.70796597,2.3902481,-1.9660522,-0.42610052,0.77649802,2.4890008,10.661656,1,0.11111111,6,17,0,9,1,1,0.11111111,11,0,6.6902347,5.1648631,4.309401,4.9831276,4.3256984,2.6573465,1.8213673,2.6329932,0,0,0.78730017,5,0,-0.78876716,-0.42658508,0.029672142,1.9771901,-0.88677377,-0.34328982,0.14087565,2.1723742,-0.48345584,-0.20771708,0.1608465,2.2623825,1.8098011,4.3664112,2.5460322,1.2782277,1.2781591,-1.3001194,0,3.4370153,3.4928918,-0.0035558098,9.4475145,14,1.023882,0.0021236262,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,2,1,1,0,1.591,-1.07331,3.5366302,0,1,6,1,1,1,0,0,0,0.51750422,-0.51750422,0.35004103,0.6330722,47.425484,24.267014,8.458519,35.658428,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98101491,0.12185822,0.018985091,0.018985091,0.87814176,0,129.37637,16.070677,2.503756,2.503756,115.80945,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.88013,0,0,0,131.88013,0,3,0,1,0,0,1,1.4008,36.385113,0,0,0,0,35.383869,0,70.572739,0,10.486856,3.4658799,0,36.385113,0,10.486856,0,70.572739,0,35.383869,29.459999,0.7642045,4.1699252,2.1498685,6.0047355,131.88013,147.43423,2.503756,0,0,0,115.80945,0,16.070677,124.139,88,9,40 O(C)c1ccc(O)cc1,Phenol 4-methoxy-,DSSTox2DMolFile,3.1099999,150-76-5,19.258345,1,1,0,0,2,0,6,0,17,1,3,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.2327912,-2.2496705,-0.60780501,0.62254447,2.1923578,-2.2436223,-0.52626735,0.7254532,2.385941,-1.9654168,-0.44202635,0.78954184,2.4878802,10.661656,1,0.11111111,6,17,0,9,1,1,0.11111111,11,0,6.6902347,5.1648631,4.309401,4.9831276,4.3256984,2.6573465,1.8213673,2.6329932,0,0,0.78730017,6,0,-0.78919536,-0.41787195,0.037402127,1.9751197,-0.88672638,-0.30374765,0.14485691,2.1692388,-0.48342928,-0.2084008,0.16706133,2.260757,1.858436,4.4070582,2.6440213,1.2444766,1.2444448,-1.2807322,0,3.4275873,3.4916258,-0.0017231952,9.7629166,14,1.0127683,0.0010281943,7.1111112,3.2396693,2,5.2900672,2.3085144,1.3662045,1.3569107,2,1,1,0,1.554,-1.07331,3.5366302,0,1,6,1,1,1,0,0,0,0.51763576,-0.51763576,0.3499499,0.63303798,63.233978,8.458519,8.458519,35.658428,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98101491,0.12185822,0.018985091,0.018985091,0.87814176,0,129.37637,16.070677,2.503756,2.503756,115.80945,0,0.5,1,0,0,0,0,1,0,0,0,1,0,131.88013,0,0,0,131.88013,0,3,0,1,0,0,1,1.4008,36.385113,0,0,0,0,35.383869,0,70.572739,0,10.486856,3.4658799,0,36.385113,0,10.486856,0,70.572739,0,35.383869,29.459999,0.7642045,4.1699252,2.2501361,5.9860415,131.88013,147.43423,2.503756,0,0,0,115.80945,0,16.070677,124.139,90,9,40 O(C)c1ccc(OC)cc1,Hydroquinone dimethyl ether,DSSTox2DMolFile,3.072,150-78-7,22.351931,1,1,0,0,2,0,6,0,20,0,2,10,8,27.21928,1.3609641,0,0,8,0,0,10,0,0,2,0,0,2.2137659,-2.2800815,-0.58654851,0.47889194,2.2195213,-2.2624323,-0.50511175,0.62074566,2.3953154,-1.9926889,-0.35862869,0.71347958,2.5137331,14.76407,2,0.2,6,20,0,10,1,2,0.2,14,0,7.3973413,6.1258979,5.309401,5.9831276,4.8637033,3.0461121,1.8213673,2.6329932,0,0,0.75547987,7,0,-0.79181606,-0.40118963,-0.057392769,2.044492,-0.88697958,-0.29527271,0.12241294,2.2228456,-0.48424187,-0.20295255,0.12385432,2.3270035,1.9465181,3.858233,3.858233,1.6361194,1.6361194,-1.6417686,0,3.4277511,3.9460335,0,14,14,1,0,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,2,0,1,0,1.818,-1.48564,4.0402265,0,1,6,1,1,2,0,0,0,0.65536624,-0.65536624,0.27640513,0.5,63.233978,16.917038,0,71.316856,0,0,0,0,0,0,0,0,0,5.0075121,0.96799809,0.032001916,0.032001916,0.032001916,0.96799809,0,151.46788,5.0075121,5.0075121,5.0075121,151.46788,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.47539,0,0,0,156.47539,0,4,0,1,0,0,1,1.7038,21.999775,0,0,0,0,70.767738,0,70.572739,0,10.486856,3.9546001,0,21.999775,0,10.486856,0,70.572739,0,70.767738,18.459999,0.72192812,4.321928,2.4572477,6.2873545,156.47539,169.54257,5.0075121,0,0,0,151.46788,0,5.0075121,138.166,125,11,44 P(=O)(OP(=O)(N(C)C)N(C)C)(N(C)C)N(C)C,Pyrophosphoramide octamethyl-,DougDB3DMolFile,3.3740001,152-16-9,44.149033,1,0,0,1,2,0,0,0,41,0,2,17,8,70.865646,1.7284304,0,0,8,0,0,24,0,4,3,2,0,5.223124,-2.6473837,-0.11573863,0.030398326,2.669991,-2.6835296,-0.13307653,0.123,2.7915471,-2.3500693,0.1057,0.1057,2.9801252,52.948967,6,0.375,0,40,0,16,6,6,0.375,40,0,14.016508,13.696881,8,8,7.4806094,8.1685991,0,0,0,0,0.8961494,6,0,-0.79675943,-0.34424862,-0.12960167,2.6327193,-1.3061961,-0.39212868,-0.037,2.6833715,-0.50723684,-0.11020167,-0.054299999,2.893275,10.434919,10.7612,10.7612,-0.30556008,-0.30556008,-1.6352433,2.5968232,0,7.4730668,0,14,14,1,0,17,5.7600002,3.4844444,20.632442,7.0767527,4.3224659,8.5888643,7,0,1,0,-3.22,1.9280601,7.3225508,0,1,0,1,0,6,0,0,0,1.2646097,-1.2646097,0.27793351,0.14995073,0,271.19568,0,0,0,0,31.745558,0,0,6.8281875,31.458273,0,0,0,0.90696663,0.11220209,0,0.093033351,0.88779789,0.093033351,309.48215,38.286461,0,31.745558,302.94125,31.745558,0.5,1,0,0,0,0,1,0,0,0,1,0,341.22772,0,0,0,341.22772,0,3,0,0,0,0,0.7647059,-0.67479998,44.867531,0,2.8433726,0,0,263.17749,0,0,0,23.167091,6.9672999,47.710903,0,0,0,0,0,0,286.3446,56.330002,0.50210387,5,2.547473,7.934689,341.22772,292.43002,31.458273,0,0,0,271.19568,38.573746,31.458273,286.25299,472,30,82 c12c3cccc1-c1c(-c2ccc3)cccc1,Fluoranthene,DSSTox2DMolFile,6.7740002,206-44-0,34.82793,0,0,1,1,0,0,16,0,26,0,0,16,16,24.992151,0.9612366,0,0,16,0,0,10,0,0,0,0,0,1.6972517,-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 n1ncc2c(c1)cccc2,Phthalazine,DougDB3DMolFile,3.1140001,253-52-1,20.280758,1,1,0,0,2,0,10,0,16,0,2,10,8,22.490225,1.4056391,0,0,8,0,0,6,0,2,0,0,0,1.973451,-2.155478,-0.58295506,0.5929243,2.1246505,-1.9947438,-0.55029058,0.69172013,2.3151896,-1.8164703,-0.40016636,0.7717467,2.4714894,7.8792419,0,0,11,17,0,11,0,0,0,6,0,6.8115549,5.3585286,4.4641018,5.3973413,4.9663267,3.1210983,2.4047005,3.4663265,0,0,0.7557109,5,0,-0.74477571,-0.40207553,0.06121343,2.0440826,-0.85513097,-0.3036021,0.1413464,2.2073078,-0.40048814,-0.2025587,0.17953566,2.36953,4.1547565,2.6777854,2.6777854,1.492393,1.4923937,-2.1090126,0,5.2826548,3.989269,1.5951492e-006,14,12.797198,1.0000229,9.5097244e-007,6.6942148,2.9387755,1.3827161,4.1364884,1.7037853,0.76016396,0.7047689,2,0,1,0,2.132,-1.99744,4.0312595,0,1,11,1,2,0,0,0,0,0.2927154,-0.2927154,0.41728374,0.5,67.651054,0,40.59901,0,0,0,0,0,0,18.842079,0,0,0,0,1,0.14825526,0,0,0.85174477,0,127.09215,18.842079,0,0,108.25007,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.09215,0,0,0,127.09215,0,3,0,2,0,0,0.80000001,1.6298,0,33.326015,0,0,0,0,0,110.14738,0,0,3.9538,0,33.326015,0,0,5.1459289,105.00145,0,0,25.780001,0.76016748,4.4594316,2.1166077,6.3344417,127.09215,164.21887,18.842079,0,0,0,108.25007,0,18.842079,130.14999,109,12,50 n1c2c(cc3c1cccc3)cccc2,Acridine,DougDB3DMolFile,4.8920002,260-94-6,29.981136,0,0,1,1,1,0,14,0,23,0,1,14,13,27.406883,1.1916037,0,0,13,0,0,9,0,1,0,0,0,1.7054343,-2.2035244,-0.65600193,0.66454417,2.1670892,-2.0115201,-0.56246543,0.76102322,2.3706858,-1.8498307,-0.47211686,0.85080028,2.5292156,11.158863,0,0,16,25,0,16,0,0,0,9,0,9.3804693,7.6433659,7.1961522,8.6733618,6.932653,4.6792645,4.2320509,6.1161566,0,0,0.717112,7,0,-0.74484098,-0.41472304,0.066497423,2.2764325,-0.68358862,-0.28798059,0.14962626,2.4656131,-0.40031409,-0.20995273,0.20296572,2.6193964,2.110764,3.0289459,3.0289459,3.0852904,3.2609017,-3.6205275,0,7.4840021,5.7153511,0.34879079,14,7.2711554,1.9092202,0.25570956,9.2421875,3.8677685,1.76,5.8850355,2.3665502,1.0441902,0.99480236,1,0,1,0,3.579,-3.8201001,5.8001204,1,1,16,1,3,0,0,0,0,0.24535747,-0.24535747,0.33114707,1,146.69353,13.399102,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96572119,0.034278806,0.034278806,0.034278806,0.96572119,0,160.09264,5.6825762,5.6825762,5.6825762,160.09264,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.77521,0,0,0,165.77521,0,4,0,3,0,0,1,3.388,0,16.78553,0,0,0,0,0,168.22285,0,0,5.9249001,0,16.78553,0,0,9.4342031,158.78867,0,0,12.89,0.64206427,5,2.5695729,7.3165565,165.77521,237.27116,5.6825762,0,0,0,160.09264,0,5.6825762,179.222,279,21,76 o1c2c(cc1)cccc2,Benzofuran,DSSTox2DMolFile,3.9260001,271-89-6,18.882757,1,1,0,0,0,0,9,0,15,0,0,9,6,19.093584,1.2729056,0,0,8,0,0,6,0,0,1,0,0,2.0252645,-2.0932002,-0.6220175,0.69987005,2.145401,-1.9001329,-0.50736082,0.82866085,2.3442419,-1.7651799,-0.47283241,0.87911069,2.4780707,8.4752417,0,0,10,16,0,10,0,0,0,6,0,6.1044478,4.8723497,4.4641018,5.3973413,4.4663267,2.8891852,2.4493587,3.5580783,0,0,0.74285489,4,0,-0.84020859,-0.38418037,0.10267185,2.0265646,-0.53892696,-0.25178087,0.19968511,2.2200804,-0.42266586,-0.20417355,0.23364817,2.3422296,0.46740794,2.0197039,2.0197039,2.2048168,2.2048168,-2.1740894,0,4.5110106,3.5717256,0,14,14,1,0,5.7600002,2.3195267,0.99653977,3.8559513,1.4629014,0.59248143,0.62676406,1,0,1,0,2.1760001,-2.83021,3.6780984,0,1,10,1,2,0,0,0,0,0.45041114,-0.45041114,0.39877048,1,81.251015,0,8.458519,22.058474,0,0,0,0,0,0,0,0,0,2.503756,0.97808945,0.021910541,0.021910541,0.021910541,0.97808945,0,111.76801,2.503756,2.503756,2.503756,111.76801,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,114.27176,0,0,0,114.27176,0,3,0,2,0,0,1,2.4328001,0,0,0,0,0,9.5073462,0,115.53152,0,0,3.6214001,9.5073462,0,0,0,7.4091749,108.12235,0,0,13.14,0.80634952,4.321928,1.8961939,6.0279074,114.27176,150.8868,0,0,0,0,81.251015,33.020748,0,118.13499,79,9,46 c12-c(ccc1)ccccc2,Azulene,DougDB3DMolFile,4.1539998,275-51-4,22.934343,1,1,0,0,0,0,10,0,18,0,0,10,10,17.839369,0.99107605,0,0,10,0,0,8,0,0,0,0,0,2.0023627,-2.0596447,-0.64629292,0.74179351,2.2001686,-1.8351607,-0.53105432,0.8630383,2.4222116,-1.7025365,-0.49189353,0.92204136,2.559936,8.745656,0,0,10,19,0,11,0,0,0,9,0,6.8115549,5.6188021,5.6188021,6.8115549,4.9663267,3.4047005,3.4047005,4.9663267,0,0,0.67751443,5,0,-0.75660443,-0.39601105,0.10399213,2.1304724,-0.55156046,-0.2602433,0.19946133,2.3316653,-0.40599078,-0.20905806,0.24063268,2.4602654,0,2.6284821,2.6284821,2.6143072,2.6143072,-3.5444021,0,5.188745,4.2215691,0,14,14,1,0,6.6942148,2.9387755,1.3827161,4.263,1.7635357,0.7897315,0.75179529,0,0,1,0,3.21,-3.2627599,4.3116512,0,1,11,1,2,0,0,0,0,0,0,0,0,130.88504,0,0,0,0,0,0,130.88504,0,0,0,0,0,0,1,0,0,0,1,0,130.88504,0,0,0,130.88504,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.88504,0,0,0,130.88504,0,3,0,2,0,0,0,2.7914,0,0,0,0,0,0,0,147.51663,0,0,4.3063998,0,0,0,0,6.37115,141.14548,0,0,0,0.76016748,4.4594316,2.0480263,6.3449888,130.88504,177.28036,0,0,0,0,130.88504,0,0,128.174,107,13,50 N12CCN(CC1)CC2,1 4-Diazabicyclo(2.2.2)octane,DSSTox2DMolFile,1.812,280-57-9,20.761517,1,0,0,1,2,0,0,0,20,0,2,8,6,25.909237,1.2954619,0,0,6,0,0,12,0,2,0,0,0,2.0315874,-2.8530731,-0.094487779,0.043904316,2.7405224,-2.9771237,-0.058330715,0.123,2.6189935,-2.5649481,0.1057,0.13711941,3.0196033,17.078484,0,0,0,21,0,9,0,0,0,21,0,5.3973413,5.1370678,4.2426405,4.2426405,3.9494898,3.3973665,1.5,1.5,0,0,0.75205964,3,0,-0.87128556,-0.30992544,-0.11609568,2.4203887,-0.95678228,-0.30936006,-0.037,2.3394473,-0.50755262,-0.08430963,-0.054299999,2.6603494,4.2620811,1.7610587,1.7610587,-2.2242501,-0.28964365,-0.50230354,0,0,3.220346,0.99006265,14,5.0094528,1.0599664,2.7386315,4.8395061,1.75,0.80000001,4.8395061,1.75,0.80000001,1.058642,2,0,1,0,-0.66000003,0.31600001,3.2116396,0,1,9,1,2,4,0,0,0,0.53823036,-0.53823036,0.16666667,0.5,0,121.79704,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,121.79704,0,0,0,121.79704,0,0,0,0,0,0,0,1,0,0,0,1,0,121.79704,0,0,0,121.79704,0,3,0,2,0,0,1,-0.38240001,0,6.2486277,0,110.63747,0,0,0,0,0,0,3.2880001,0,6.2486277,0,0,0,0,110.63747,0,6.48,0.85714841,4.1699252,1.5501993,5.6940689,121.79704,133.07455,0,0,0,0,121.79704,0,0,112.17599,54,7,42 C12CC3CC(C1)CC(C2)C3,Tricyclo(3.3.1.13 7)decane,DSSTox2DMolFile,5.6789999,281-23-2,28.268688,1,1,0,0,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,1.8973666,-2.9952695,-0.5878464,0.61397815,2.9286218,-2.8789394,-0.49605647,0.7050873,3.0466311,-2.7365091,-0.46514934,0.73834699,3.1884637,17.491312,0,0,0,28,0,12,0,0,0,28,0,6.5520415,6.5520415,6.5520415,6.5520415,4.8989797,4.8989797,4.8989797,4.8989797,0,0,0.70950943,4,0,-0.78923637,-0.38941449,0.055525079,2.8126712,-0.67623812,-0.28919527,0.1464507,2.9286261,-0.52630413,-0.23613417,0.16229215,3.0371923,0,0.7602452,0.7602452,4.1197348,4.1197348,-4.7291641,0,0,4.2041965,0,14,14,1,0,5.625,1.7777778,0.77777779,5.625,1.7777778,0.77777779,1,0,0,1,0,4.743,-4.6875,4.1898127,0,1,12,1,3,0,0,0,0,0,0,0,0,103.68513,0,0,0,0,0,0,103.68513,0,0,0,0,0,0,1,0,0,0,1,0,103.68513,0,0,0,103.68513,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,103.68513,0,0,0,103.68513,0,3,0,3,0,0,1,2.8326001,0,0,0,0,17.643185,0,0,0,113.21043,0,4.1662002,0,0,17.643185,0,0,113.21043,0,0,0,0.79504025,4.5849624,1.8062389,6.3656015,103.68513,169.28598,0,0,0,0,103.68513,0,0,136.23799,96,12,60 S=P(OC)(OC)Oc1ccc([N+](=O)[O-])cc1,Phosphorothioic acid O O-dimethyl O-(4-nitrophenyl) ester,DSSTox2DMolFile,4.5079999,298-00-0,32.387932,1,0,0,1,3,0,6,0,26,0,3,16,9,53.382511,2.0531735,0,0,8,0,0,10,0,1,5,1,1,2.3809984,-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(SCSCC)(OCC)OCC,Phosphorodithioic acid O O-diethyl S-(ethylthio)methyl ester,DSSTox2DMolFile,6.0180001,298-02-2,37.589481,0,0,1,2,2,0,0,0,30,0,2,13,8,51.313477,1.7104492,0,0,7,0,0,17,0,0,2,1,3,3.7641785,-2.4898477,-0.087542966,0.056209732,2.5177183,-2.4076321,0.080826133,0.18898603,2.7859926,-2.2043035,0.1057,0.36595711,2.9071567,31.036518,8,0.66666669,0,29,0,12,8,8,0.66666669,29,0,10.156855,11.660799,5.8284273,5.8284273,6.1819806,9.6785269,2.1213202,2.1213202,0,0,0.97128135,8,0,-0.76305836,-0.30223545,-0.10379027,2.2281418,-0.80775052,-0.083226137,0.02739862,2.4297712,-0.51723373,-0.054299999,0.21334741,2.5702147,6.0973806,5.1877236,5.1877236,1.9325117,1.9325132,-2.9870574,1.2691174,0,6.5644636,4.9301116e-006,14,12.307141,1.0000652,2.9391658e-006,13,7.4081631,6.1224489,20.605972,12.191798,10.394135,19.324913,2,0,1,0,3.464,-3.64747,6.7856145,0,1,0,1,0,8,0,0,0,1.0624708,-1.0624708,0.24456435,0.45852691,88.225349,39.169151,0,19.760618,44.116947,12.467347,0,0,0,19.760618,0,9.3319435,0,33.008488,0.62787932,0.2336027,0.15927008,0.37212065,0.7663973,0.21285057,166.91574,62.101048,42.340431,98.924728,203.73941,56.584297,0.5,1,0,0,0,0,1,0,0,0,1,0,265.84045,0,0,0,265.84045,0,4,0,0,0,0,0.92307693,3.7277,0,0,56.537235,74.684807,0,0,0,0,0,169.65427,6.8129001,13.843261,0,0,0,0,0,74.684807,212.34824,50.549999,0.5894835,4.5849624,2.8219697,7.0816083,265.84045,250.43927,9.3319435,0,0,0,189.64809,66.860428,9.3319435,260.383,280,14,52 S=P(SCCSCC)(OCC)OCC,Phosphorodithioic acid O O-diethyl S-(2-(ethylthio)ethyl) ester,DSSTox2DMolFile,4.8540001,298-04-4,40.683067,0,0,1,2,2,0,0,0,33,0,2,14,9,54.999496,1.6666514,0,0,8,0,0,19,0,0,2,1,3,3.7093899,-2.5181198,-0.086419143,0.049179897,2.5426397,-2.4658542,0.080826133,0.20251581,2.7840605,-2.2181525,0.1057,0.37087229,2.9196007,33.222935,9,0.69230771,0,32,0,13,9,9,0.69230771,32,0,10.863961,12.367906,6.5355339,6.5355339,6.6819806,10.178527,2.6213202,2.6213202,0,0,0.94903183,9,0,-0.76854122,-0.29197219,-0.11082011,2.2932851,-0.84970242,-0.083229922,0.028054729,2.4694409,-0.51723373,-0.054299999,0.20799804,2.624279,6.2012649,5.4318724,5.4318724,2.1037643,2.103766,-3.1691773,1.270499,0,7.0188494,5.2327978e-006,14,12.281263,1.0000689,3.1196178e-006,14,8.3199997,7.04,21.486345,13.187822,11.434603,20.239866,2,0,1,0,3.3540001,-3.9419701,7.2593503,0,1,0,1,0,9,0,0,0,1.078299,-1.078299,0.24030779,0.45182526,88.225349,56.953705,17.784555,0,44.116947,12.467347,0,0,0,19.760618,0,9.3319435,0,33.008488,0.64876586,0.22049096,0.15033051,0.35123414,0.77950907,0.20090362,182.72423,62.101048,42.340431,98.924728,219.54791,56.584297,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,281.64896,0,0,0,281.64896,0,5,0,0,0,0,0.9285714,3.7702,0,0,56.537235,93.553207,0,0,0,0,0,169.65427,7.2996001,13.843261,0,0,0,0,0,93.553207,212.34824,50.549999,0.56466961,4.7004399,2.9896588,7.2868671,281.64896,268.96674,9.3319435,0,0,0,205.45659,66.860428,9.3319435,274.41,356,15,56 Clc1c(Cl)cc(OP(=S)(OC)OC)c(Cl)c1,Phosphorothioic acid O O-dimethyl O-(2 4 5-trichlorophenyl) ester,DSSTox2DMolFile,6.0229998,299-84-3,34.890343,0,0,2,3,3,0,6,0,24,0,3,16,11,52.529324,2.1887219,0,0,8,3,0,8,0,0,3,1,1,2.6094606,-2.3599365,-0.55296093,0.47170588,2.4129901,-2.2827258,-0.16529836,0.78310388,2.6411705,-2.068047,-0.13708389,0.84653246,2.7528877,22.093657,4,0.25,6,24,0,16,4,4,0.25,18,0,12.344935,12.347511,5.1547008,5.7236147,7.4148326,7.6624966,1.6547005,2.2996597,0,0,1.1069694,8,0,-0.70093584,-0.41009152,-0.063292228,2.1534748,-0.80443555,-0.20645554,0.3126756,2.3865905,-0.48716274,-0.10569505,0.40187487,2.4776011,4.9361496,4.9868507,4.9868507,4.247386,4.247386,-4.7981119,1.3044288,3.8468378,6.9475703,0,14,14,1,0,14.0625,5.5576558,3.495199,19.051645,7.6824312,4.9043922,9.1476841,3,0,1,0,4.2950001,-5.0241699,7.1986756,0,1,6,1,1,4,1,0,0,1.2753959,-1.2753959,0.26124877,0.35890359,31.616989,13.559239,0,8.458519,71.316856,0,15.590208,0,88.745842,0,13.997915,0,0,33.008488,0.56598574,0.49133247,0.11946868,0.43401423,0.50866753,0.31454554,156.37851,135.75224,33.008488,119.91555,140.54181,86.907066,0.5,1,0,0,0,0,1,0,0,0,1,0,276.29407,0,0,0,276.29407,0,4,0,1,0,0,0.3125,4.5429001,6.9216304,0,56.537235,0,0,70.767738,10.50182,35.286369,0,135.6165,7.0402999,13.843261,6.9216304,0,15.745248,0,35.286369,0,243.83478,59.779999,0.54356444,5,2.8036928,7.7139277,276.29407,283.19119,13.997915,0,0,0,213.69745,48.598694,13.997915,321.548,434,24,78 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2C2C=CC1C2,1 4:5 8-Dimethanonaphthalene 1 2 3 4 10 10-hexachloro-1 4 4a 5 8 8a-hexahydro- endo exo-,DSSTox2DMolFile,7.086,309-00-2,39.534344,0,0,2,2,0,0,0,0,26,0,0,18,17,39.682106,1.5262349,0,0,12,6,0,8,0,0,0,0,0,1.9584227,-2.6178868,-0.63412529,0.54586244,2.992003,-2.6158903,-0.40464523,0.95290929,2.9882627,-2.3724546,-0.36157781,0.95060819,3.2348337,11.265656,0,0,0,29,2,21,2,0,0,27,0,13.085422,13.474569,6.6712084,7.085422,8.2757273,8.0455275,4.643847,5.121027,6,6,1.1445303,6,0,-0.78752118,-0.40975893,0.023316598,2.8464007,-0.89949769,-0.24037428,0.53433591,2.9319227,-0.53362918,-0.1291423,0.48448503,3.1171341,1.7622637,1.7773453,1.7773453,5.4832249,5.4832249,-5.8656292,0,1.7993764,7.2728348,0,14,14,1,0,11.795918,2.8612754,0.85542434,16.925268,4.1917,1.2724397,3.9414248,0,0,1,1,5.60536,-6.1571202,7.5015597,1,1,15,1,4,0,1,0,0,0.64144641,-0.64144641,0.26015869,0.16884381,24.642653,9.0394926,0,0,0,0,0,31.616989,118.32779,59.163895,0,0,0,0,1,0.8612709,0,0,0.13872908,0,242.79082,209.10867,0,0,33.682144,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,242.79082,0,0,0,242.79082,0,4,1,4,0,0,0.11111111,5.2701998,0,0,0,0,17.643185,7.0012131,0,35.286369,18.868406,234.89186,7.8053999,0,0,17.643185,7.0012131,0,54.154774,0,234.89186,0,0.55642158,5.3923173,2.3051085,8.1215649,242.79082,311.78726,0,0,0,0,242.79082,0,0,364.914,448,43,120 P(=O)(OCC)(OCC)Oc1ccc([N+](=O)[O-])cc1,Phosphoric acid diethyl 4-nitrophenyl ester,DSSTox2DMolFile,5.9809999,311-45-5,36.4771,0,0,1,2,4,0,6,0,32,0,4,18,11,57.967976,1.8114992,0,0,10,0,0,14,0,1,6,1,0,2.4274604,-2.4644189,-0.43380904,0.32134116,2.5003662,-2.4461167,-0.47012722,0.4412322,2.6263726,-2.2186954,-0.19401623,0.54820538,2.7614322,30.746899,7,0.3888889,6,32,1,18,6,7,0.3888889,25,0,13.596012,10.961959,6.7236147,7.3973413,8.5041494,6.7967005,3.2355807,4.0472069,0,0,0.94388461,10,0,-0.75450379,-0.40024689,-0.077813618,2.3137729,-1.2945524,-0.27697814,0.078859918,2.4452763,-0.51723373,-0.17698149,0.15349378,2.5611703,6.8519773,7.4517298,7.4517298,2.2910397,2.2910397,-3.2010972,1.3578795,4.4367161,6.7728357,0,14,14,1,0,16.055555,7.5555553,5.2674899,14.506742,6.7835999,4.7071972,5.4671073,7,0,1,0,1.8660001,-3.01267,6.7088218,1,1,6,1,1,7,0,0,0,1.3722678,-1.3722678,0.30808535,0.18822683,90.433891,44.103542,44.116947,0,0,6.6995511,18.713068,0,0,15.729136,0,4.6659718,43.262993,0,0.7260564,0.23777412,0.17902304,0.27394363,0.76222587,0.094920576,194.38351,63.6581,47.928963,73.341583,204.067,25.412621,0.5,1,0,0,0,0,1,0,0,0,1,0,267.7251,0,0,0,267.7251,0,5,1,1,0,0,0.83333331,2.0845001,29.355396,7.0856161,13.843261,92.787521,0,0,0,70.572739,0,91.347046,6.3896399,43.36264,6.9216304,50.935009,5.2434282,2.7567475,70.572739,41.852516,83.34687,90.580002,0.50325835,5.1699252,3.155273,8.0266657,267.7251,276.6069,29.727053,0,0,0,185.35393,52.644115,29.727053,275.19699,661,24,84 BrC=1C(=O)N(C(CC)C)C(=O)NC=1C,2 4(1H 3H)-Pyrimidinedione 5-bromo-6-methyl-3-(1-methylpropyl)-,DSSTox2DMolFile,3.152,314-40-9,31.362309,1,1,0,0,2,0,0,0,27,1,3,14,8,47.746922,1.7684045,0,1,9,0,0,13,0,2,2,0,0,2.7528319,-2.6286709,-0.31734824,0.19927703,2.6035426,-2.7078476,-0.080108017,0.41286364,2.6194384,-2.374244,-0.036922392,0.46783072,2.8650596,20.057692,2,0.14285715,0,27,3,14,3,2,0.14285715,24,0,10.878315,10.012128,6.2844572,6.5938582,6.4852695,5.2883468,2.6927054,2.9367223,1,1,1.0325289,7,0,-0.80219954,-0.37462664,-0.067611098,2.3989549,-1.1355844,-0.25267458,0.064694084,2.4042242,-0.52548558,-0.13268045,0.13102083,2.6576233,4.1463032,6.7759728,3.5336277,1.983735,1.983734,-2.7483296,0,3.5448811,5.6800013,-0.00074755488,10.126032,14,1.0061475,0.00044583253,12.071428,4.6799998,2.3431952,10.963408,4.2167063,2.0983977,3.3021049,4,1,1,0,2.0639999,-2.62849,5.7182679,0,1,6,1,1,2,0,0,0,0.99820936,-0.99820936,0.35269406,0.26674697,74.625397,42.807552,2.2522078,0,0,12.949531,17.440542,43.624847,0,0,5.6825762,13.566921,13.566921,0,0.74604976,0.33746445,0.11978748,0.25395024,0.66253555,0.13416274,168.99258,76.441269,27.133842,57.523914,150.07523,30.390074,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,226.51649,0,0,0,226.51649,0,4,0,1,0,0,0.42857143,1.9631,18.01075,13.213054,27.844185,0,0,5.811852,0,0,18.868406,169.79436,5.6757698,47.724434,3.1243138,18.01075,9.7938204,0,18.868406,10.088739,145.93214,49.41,0.59167278,4.8073549,2.4889665,7.3466067,226.51649,240.20152,27.133842,0,0,5.6825762,163.31,30.390074,32.816418,261.11899,280,23,68 O=C(Oc1cc(C)c(N(C)C)c(C)c1)NC,Phenol 4-(dimethylamino)-3 5-dimethyl- methylcarbamate (ester) (9CI),DSSTox2DMolFile,4.1160002,315-18-4,36.926273,1,1,0,0,1,0,6,0,34,1,2,16,11,50.895538,1.4969275,0,0,12,0,0,18,0,2,2,0,0,2.5370162,-2.5018425,-0.075612366,0.045064174,2.3992813,-2.5529568,-0.033452678,0.1295003,2.5195317,-2.1773853,0.1057,0.22884445,2.7244179,25.191727,2,0.125,6,34,1,16,2,4,0.25,27,0,12.292529,10.41841,8.6547003,9.3009653,7.4515963,5.135107,2.6547005,3.4543605,0,0,0.76336515,9,0,-0.84205735,-0.35198727,-0.11493582,2.4266372,-1.1624484,-0.22127679,-0.037,2.548445,-0.48628134,-0.054299999,-0.025848625,2.7142658,3.7274957,7.2636046,4.8629832,2.0584841,2.0584841,-2.6186759,0,4.7080584,6.4295149,0,14,14,1,0,14.0625,6.0743804,3.7692308,10.50309,4.4403343,2.7109601,2.9148271,4,1,1,0,2.0639999,-1.82061,6.3930554,0,1,6,1,1,2,0,0,0,0.97347063,-0.97347063,0.39848319,0.2649489,97.133438,67.79892,8.458519,33.89946,0,0,19.199511,4.4170794,0,0,0,19.249496,2.503756,0,0.83791369,0.10357917,0.086096875,0.16208634,0.89642084,0.075989462,211.70743,26.170332,21.753254,40.952763,226.48985,19.199511,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,252.66019,0,0,0,252.66019,0,5,0,1,0,0,0.25,2.08764,32.134953,7.3166366,0,0,6.37115,98.691559,0,35.286369,0,98.51442,6.53267,23.862217,10.999887,21.135065,11.614578,2.7567475,35.286369,7.3166366,165.3436,41.57,0.54356444,5,2.9186294,7.6939931,252.66019,267.42639,13.566921,0,0,5.6825762,211.70743,21.703266,19.249496,222.28799,450,23,76 Clc1c(Cl)cc(OP(=S)(OCC)CC)c(Cl)c1,Phosphonothioic acid ethyl- O-ethyl O-(2 4 5-trichlorophenyl) ester,DougDB3DMolFile,6.171,327-98-0,40.275517,0,0,2,3,2,0,6,0,29,0,2,17,13,57.88773,1.9961287,0,0,10,3,0,12,0,0,2,1,1,2.6107907,-2.5247259,-0.60713655,0.50216216,2.5665245,-2.444438,-0.23794377,0.86095637,2.753099,-2.2415671,-0.14406069,0.90146863,2.8969264,24.550484,5,0.29411766,6,29,0,17,5,5,0.29411766,23,0,13.052042,13.353477,6.5689139,7.1378284,7.9148326,8.9498491,3.0689142,3.7138734,1,1,1.036666,9,0,-0.75702363,-0.39613035,-0.037719093,2.3181806,-0.8036148,-0.16694388,0.29073668,2.5253627,-0.51508486,-0.081747964,0.38365895,2.631844,4.2090368,4.9523935,4.9523935,4.6988611,4.698863,-5.2301407,1.2066615,3.8471708,7.6762896,5.2686532e-006,14,12.278298,1.0000693,3.1409934e-006,15.058824,6.25,4,20.042307,8.4673977,5.4953547,9.9827166,2,0,1,1,5.007,-5.4240298,7.966033,0,1,6,1,1,5,1,0,0,1.1924779,-1.1924779,0.18553023,0.41981247,61.02544,42.96769,0,8.458519,49.931618,0,0,0,88.745842,0,0,9.3319435,0,33.008488,0.68558216,0.4466776,0.14427538,0.31441781,0.55332237,0.17014243,201.19749,131.08627,42.340431,92.272049,162.38327,49.931618,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,293.46954,0,0,0,293.46954,0,5,1,1,0,0,0.47058824,5.3915,6.9216304,0,49.615608,36.9655,0,0,10.50182,35.286369,0,200.37315,7.8551998,6.9216304,6.9216304,0,15.745248,0,35.286369,36.9655,237.8237,50.549999,0.52255934,5.0874629,2.908093,7.8893943,293.46954,310.13556,9.3319435,0,0,0,240.58498,43.552624,9.3319435,333.603,520,25,82 O=[N+]([O-])c1c(O)cc([N+](=O)[O-])cc1,Phenol 2 5-dinitro-,DSSTox2DMolFile,4.7389998,329-71-5,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.4993904,-2.1008067,-0.60262841,0.68951607,2.2924986,-2.0335569,-0.50491005,0.71935654,2.42063,-1.8980769,-0.42076254,0.86098272,2.4880216,6.8848281,2,0.15384616,6,17,2,13,0,2,0.15384616,9,0,10.008072,6.2066846,3.2320509,3.8533711,6.0197444,3.1391511,1.7380339,2.4663265,0,0,1.0472451,7,0,-0.73405659,-0.42532232,0.13013005,2.1077738,-0.81055766,-0.24951965,0.13737048,2.2252004,-0.49520949,-0.19821088,0.28913888,2.3135629,6.3791566,5.2811308,2.8753781,1.7174436,1.5448699,-2.2521045,0,5.6354713,4.1981859,-0.95912695,5.6295609,14,1.1861454,1.9061079,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,7,1,1,0,1.503,-2.60339,3.8763177,1,1,6,1,1,2,0,0,0,1.2163415,-1.2163415,0.25756291,0.21235558,0,39.673058,15.808495,0,8.458519,6.6995511,6.6995511,0,0,0,13.566921,0,67.862099,0,0.43490118,0.51287991,0.42742878,0.56509882,0.48712009,0.13767003,69.04847,81.429016,67.862099,89.719719,77.339172,21.857622,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,158.76819,0,0,0,158.76819,0,4,0,1,0,0,0,1.2086,25.385227,14.171232,0,101.87002,0,0,0,52.929554,0,10.756924,4.1415601,14.171232,25.385227,101.87002,5.2434282,5.513495,52.929554,0,0,111.87,0.6193822,4.7004399,2.6036398,7.0908866,158.76819,171.95114,0,0,0,0,77.339172,67.862099,13.566921,184.10699,246,18,62 Clc1c(Cl)ccc(NC(=O)N(C)C)c1,Urea N'-(3 4-dichlorophenyl)-N N-dimethyl-,DSSTox2DMolFile,4.2150002,330-54-1,29.86993,0,0,1,1,1,0,6,0,24,1,2,14,10,44.290493,1.8454373,0,0,9,2,0,10,0,2,1,0,0,2.347157,-2.4679551,-0.58818877,0.57827425,2.372102,-2.594326,-0.21504366,0.80121166,2.3918123,-2.1674027,-0.22249332,0.85737514,2.6731753,15.37007,2,0.14285715,6,24,1,14,2,3,0.21428572,17,0,10.715178,9.3552999,5.7320509,6.4307213,6.5029078,4.6940856,1.7380339,2.4663265,0,0,0.93314469,8,0,-0.84230947,-0.3999747,0.010690744,2.1638072,-1.0109186,-0.21328841,0.27631834,2.2888417,-0.49894574,-0.12731726,0.27067789,2.4702706,3.4462829,6.023921,3.6149771,2.8232994,2.8232994,-3.227401,0,4.9777493,5.7317238,0,14,14,1,0,12.071428,5.1855955,3.5918367,10.741385,4.5697246,3.1418352,3.5060837,3,1,1,0,2.257,-2.7907801,5.8077283,0,1,6,1,1,1,0,0,0,0.89684957,-0.89684957,0.38620007,0.33100209,47.425484,15.739044,67.79892,0,0,0,17.440542,0,59.163895,0,5.6825762,13.566921,0,0,0.86329329,0.34571156,0.059814289,0.13670674,0.65428847,0.076892443,195.80992,78.413391,13.566921,31.007463,148.40399,17.440542,0.5,1,0,0,0,0,1,0,0,0,1,0,226.81738,0,0,0,226.81738,0,4,0,1,0,0,0.2857143,3.0869,0,25.965021,0,0,0,65.794373,7.0012131,52.929554,0,104.91625,5.91677,23.862217,3.1243138,0,7.0012131,20.767498,52.929554,4.8299561,144.09166,32.34,0.59167278,4.8073549,2.813458,7.2928128,226.81738,238.99615,13.566921,0,0,5.6825762,190.12735,17.440542,19.249496,233.09799,321,18,66 Fc1ccc(Oc2ccc(F)cc2)cc1,Benzene 1 1'-oxybis(4-fluoro- (9CI),DSSTox2DMolFile,5.2620001,330-93-8,28.370344,0,0,1,1,0,0,12,0,23,0,0,15,14,35.022373,1.522712,0,0,12,0,2,8,0,0,1,0,0,1.6962402,-2.2062459,-0.63638115,0.70900184,2.1860464,-2.0342345,-0.53807992,0.80591482,2.390126,-1.8958834,-0.49986199,0.85431087,2.4922643,13.067656,2,0.125,12,24,0,16,1,2,0.125,12,0,10.673362,7.7829795,6.6188021,7.9662552,7.2371836,4.428947,3.6427345,5.2659864,0,0,0.83533424,10,0,-0.75869977,-0.40723735,0.06324286,2.1458085,-0.70220137,-0.26386139,0.24448548,2.3368456,-0.40675253,-0.21605732,0.19305076,2.432729,1.54057,4.1015863,4.1015863,3.5413053,3.5413053,-3.5076332,0,6.7598948,5.4318957,0,14,14,1,0,11.484375,5.3650794,3.5,7.9018402,3.5820234,2.2794421,1.8869718,1,0,1,0,3.822,-3.75755,5.5019755,0,1,12,1,2,2,0,0,0,0.71512288,-0.71512288,0.19615273,0.4289929,126.46796,0,34.958729,0,0,0,0,0,0,0,0,23.817272,0,2.503756,0.85980642,0.1401936,0.1401936,0.1401936,0.85980642,0,161.42668,26.321028,26.321028,26.321028,161.42668,0,0.5,1,0,0,0,0,1,0,0,0,1,0,187.74771,0,0,0,187.74771,0,5,0,2,0,0,1,3.7571001,10.999887,0,18.242037,0,0,0,0,141.14548,0,40.407082,5.2873998,0,40.920113,18.242037,10.486856,0,141.14548,0,0,9.2299995,0.59002918,5,3.0174327,7.4664016,187.74771,237.18289,0,0,0,0,185.24396,2.503756,0,206.19099,404,18,74 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,4.8109999,333-41-5,46.258652,0,0,3,4,4,0,6,0,40,0,4,19,10,70.864021,1.7716005,0,0,12,0,0,21,0,2,3,1,1,2.6256635,-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 Fc1ccc([N+](=O)[O-])cc1,Benzene 1-fluoro-4-nitro-,DSSTox2DMolFile,3.6960001,350-46-9,16.488173,1,1,0,0,0,0,6,0,14,0,0,10,8,27.793194,1.9852282,0,0,6,0,1,4,0,1,2,0,0,2.3101141,-2.0903461,-0.61120641,0.65471995,2.2098861,-2.0146303,-0.47427952,0.79142898,2.310251,-1.857547,-0.46171722,0.80849051,2.4397063,6.8318281,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,4.9510756,3.309401,3.9831276,4.6983771,2.5991046,1.8213673,2.6329932,0,0,0.95113599,6,0,-0.6772328,-0.4125233,0.061495207,1.9638517,-0.80916589,-0.23627229,0.2276478,2.0727999,-0.49115849,-0.20289817,0.18760051,2.1975684,3.2719169,3.0654998,3.0654998,1.9208268,1.9208268,-2.0888901,0,4.3946872,3.3693585,0,14,14,1,0,8.1000004,3.4082839,2.2857144,5.3959842,2.1532969,1.3818893,1.1619157,3,0,1,0,1.994,-2.4700899,3.3447094,1,1,6,1,1,1,0,0,0,0.72076172,-0.72076172,0.39982674,0.35836756,31.616989,35.645023,9.0208454,0,0,6.6995511,0,0,0,0,0,11.908636,33.931049,0,0.59215665,0.35583714,0.35583714,0.40784335,0.64416289,0.05200623,76.28286,45.839684,45.839684,52.539234,82.982407,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,128.8221,0,0,0,128.8221,0,3,1,1,0,0,1,1.7339,0,7.0856161,9.1210184,50.935009,0,0,0,70.572739,0,17.716862,3.3054399,7.0856161,14.960114,60.056026,0,2.7567475,70.572739,0,0,45.82,0.72192812,4.321928,2.3442218,6.3056221,128.8221,144.11082,0,0,0,0,94.891045,33.931049,0,141.101,120,11,46 FC(F)(F)c1cc(C#N)ccc1,alpha alpha alpha-Trifluoro-m-toluonitrile,DSSTox2DMolFile,3.5550001,368-77-4,19.518171,1,1,0,0,1,0,6,0,16,0,1,12,10,27.245113,1.7028196,0,0,8,0,3,4,0,1,0,0,0,2.4921277,-2.1863101,-0.57478011,0.62945902,2.3512282,-2.0595372,-0.47103325,0.72446972,2.4579303,-1.9739383,-0.42620292,0.77804488,2.5319431,8.6418276,0,0,6,16,0,12,2,2,0.16666667,9,1,9.1902342,5.8905082,4.309401,5.1902347,5.5370235,3.1119206,2.3213673,3.3299165,0,0,0.94747138,6,0,-0.72751719,-0.3632721,0.070350714,2.0435534,-0.58026326,-0.2438443,0.26019999,2.1829379,-0.46443424,-0.19681478,0.17655602,2.293782,2.6823552,2.5571225,2.5571225,2.7464147,2.7464147,-2.7599235,0,4.3343558,3.8203347,0,14,14,1,0,10.083333,3.8062284,2.7777777,6.7093883,2.426755,1.7119263,1.3568368,1,0,1,0,2.53776,-2.7923601,3.8627112,0,1,6,1,1,1,0,0,0,0.68840325,-0.68840325,0.60807049,0.27720782,63.233978,4.4170794,20.299505,0,0,0,9.0455017,0,0,0,53.468395,0,0,0,0.93988281,0.35535565,0,0.0601172,0.64464438,0.0601172,141.41896,53.468395,0,9.0455017,96.996063,9.0455017,0.5,1,0,0,0,0,1,0,0,0,1,0,150.46446,0,0,0,150.46446,0,3,0,1,0,0,0,2.8885839,0,0,0,47.661102,6.37115,0,7.7595162,70.572739,0,44.880341,3.6276,0,75.939697,7.7595162,22.972897,0,70.572739,0,0,23.790001,0.65002245,4.5849624,2.4395697,6.8684688,150.46446,176.35255,17.742489,0,0,0,112.42247,20.299505,17.742489,171.121,193,15,58 Fc1ccc(N)cc1,Aniline p-fluoro- (8CI),DSSTox2DMolFile,3.8180001,371-40-4,16.217758,1,1,0,0,0,0,6,0,14,1,1,8,7,22.283419,1.5916728,0,0,6,0,1,6,0,1,0,0,0,2.2646422,-2.2038655,-0.62113768,0.64753628,2.1442182,-2.3261104,-0.47433814,0.79516119,2.2933791,-1.8673102,-0.46279791,0.80803984,2.4725704,7.102242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,4.2647157,3.309401,3.9831276,3.7876937,2.2990246,1.8213673,2.6329932,0,0,0.82660556,5,0,-0.81264204,-0.40264884,0.056825303,1.9051183,-1.3342532,-0.23605846,0.23501344,2.0548241,-0.40628842,-0.20342438,0.18180604,2.2027173,1.4139558,4.0617552,1.3810546,1.1981661,1.1981661,-1.2876723,0,3.436024,3.0502746,0,14,14,1,0,6.125,2.52,1.8,3.920979,1.4925125,0.99427557,0.73151374,1,2,1,0,1.387,-1.40074,3.0772784,1,1,6,1,1,0,0,0,0,0.30456719,-0.30456719,0.46035945,0.67036426,63.233978,6.6995511,9.0208454,0,0,0,0,0,0,17.742489,0,11.908636,0,0,0.89034963,0.27301678,0.10965039,0.10965039,0.72698319,0,96.696861,29.651125,11.908636,11.908636,78.954376,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,108.6055,0,0,0,108.6055,0,3,0,1,0,0,1,1.4079,32.897186,0,9.1210184,0,0,0,0,70.572739,0,17.716862,3.0812399,0,14.960114,9.1210184,0,2.7567475,103.46992,0,0,26.02,0.8112781,4,1.9905418,5.649457,108.6055,127.11141,0,0,0,17.742489,90.863014,0,17.742489,111.119,62,7,36 FC(F)(F)C(=O)OCC,Acetic acid trifluoro- ethyl ester,DougDB3DMolFile,1.153,383-63-1,13.648965,1,1,0,0,1,0,0,0,14,0,1,9,6,26.93844,1.9241743,0,0,4,0,3,5,0,0,2,0,0,3.6227016,-2.3666561,-0.20252907,0.045934211,2.4517138,-2.4209328,-0.018605689,0.42019999,2.371387,-2.1563971,0.066782169,0.1108,2.6033142,11.949035,1,0.125,0,13,1,8,2,3,0.375,12,0,7.4915638,4.6574969,2.7071068,2.784457,3.9813805,2.2209768,0.95710677,0.9957819,0,0,1.1600884,5,0,-0.75742656,-0.35953653,-0.11406579,1.8778793,-0.88690883,-0.19121288,0.23654041,1.8283399,-0.51353776,-0.10551148,-0.049199998,2.0281811,2.674068,2.3464553,2.3464553,1.7038969,1.7038969,-1.44845,0,0.95612699,2.4266107,0,14,14,1,0,9,3.2396693,3.5555556,7.5384617,2.646071,2.8338048,2.216367,2,0,1,0,1.16276,-1.40891,2.4372346,0,1,0,1,0,1,0,0,0,1.0344393,-1.0344393,0.46303871,0.28529471,29.408449,0,0,22.058474,0,0,23.754002,0,0,0,35.725906,0,16.070677,0,0.68646306,0.4077909,0.12652332,0.31353691,0.5922091,0.1870136,87.192833,51.796585,16.070677,39.824677,75.220924,23.754002,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,127.01751,0,0,0,127.01751,0,3,0,0,0,0,0.33333334,1.1118,0,15.50498,34.862103,20.926258,0,0,0,0,0,78.206352,2.2688,34.862103,44.880341,7.7595162,0,0,0,28.671722,33.326015,26.299999,0.71696228,4,2.1991584,6.0059218,127.01751,118.12548,13.566921,0,0,0,96.238335,17.212255,13.566921,142.07599,92,9,38 Fc1c(C(=O)O)c(F)ccc1,Benzoic acid 2 6-difluoro-,DougDB3DMolFile,3.3599999,385-00-2,17.705172,1,1,0,0,2,0,6,0,15,2,4,11,8,26.951874,1.7967917,0,0,7,0,2,4,0,0,2,0,0,2.602212,-2.111012,-0.66165012,0.66303682,2.2200761,-2.1254025,-0.49796945,0.79824734,2.2464359,-1.8486928,-0.46561435,0.83215624,2.470896,7.7368279,1,0.090909094,6,15,1,11,1,1,0.090909094,8,0,8.4307213,5.3434415,3.7320509,4.4307213,5.1258979,2.7997124,1.9940169,2.8164966,0,0,0.9873842,5,0,-0.713673,-0.46998584,0.088974334,1.9845296,-0.85440421,-0.29915708,0.27473411,2.0410957,-0.40513536,-0.22412863,0.21933781,2.2333527,2.8374748,4.9248161,1.9155371,1.5205427,1.8310461,-1.9805024,0,4.5124898,3.5477955,-0.99951744,3.6837707,14,1.0041763,4.5525422,9.090909,3.5999999,1.9753087,6.2768612,2.3815923,1.2571065,1.3589932,2,1,1,0,1.885,-1.94424,3.5148532,0,1,6,1,1,1,0,0,0,0.80841547,-0.80841547,0.40648729,0.31722814,47.425484,0,20.250231,0,0,0,14.708499,0,0,13.566921,0,23.817272,13.566921,0,0.60931063,0.38212764,0.28037724,0.39068934,0.61787236,0.1103121,81.242638,50.951115,37.384193,52.09269,82.384216,14.708499,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,133.33533,0,0,0,133.33533,0,3,0,1,0,0,0.72727275,1.663,0,7.7454643,18.242037,25.385227,27.047791,0,0,52.929554,0,29.920227,3.3317299,23.862217,29.920227,43.627262,3.185575,0,52.929554,7.7454643,0,37.299999,0.68403846,4.4594316,2.139905,6.6383791,133.33533,156.03957,0,0,0,0,91.492989,14.708499,27.133842,158.103,144,15,52 Clc1c(C=O)c(F)ccc1,Benzaldehyde 2-chloro-6-fluoro-,DSSTox2DMolFile,4.2270002,387-45-1,18.526173,1,1,0,0,1,0,6,0,14,0,1,10,8,25.651484,1.8322489,0,0,7,1,1,4,0,0,1,0,0,2.5088391,-2.1184137,-0.6371941,0.63425046,2.1792963,-2.0408633,-0.41112867,0.86554539,2.2962439,-1.8201027,-0.4096238,0.86903918,2.4799232,6.9538279,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,5.7295074,3.809401,4.5604777,4.7532187,3.0243232,2.032692,2.8914115,0,0,0.95521045,5,0,-0.71961302,-0.40565261,0.047604546,1.9380124,-0.77362305,-0.20962812,0.29215476,2.0733454,-0.39948064,-0.17499259,0.28061235,2.2339225,2.2001595,2.4022641,2.4022641,2.7789128,2.7789128,-2.6746442,0,4.3634682,3.7121501,0,14,14,1,0,8.1000004,3.4082839,1.75,6.4449325,2.6348517,1.3211375,1.6981441,1,0,1,0,2.5739999,-2.42026,3.8563676,0,1,6,1,1,1,0,0,0,0.56914115,-0.56914115,0.41684541,0.49730685,47.425484,6.7282863,9.0208454,0,22.058474,0,0,0,29.581947,0,0,11.908636,13.566921,0,0.66117448,0.39245328,0.18159133,0.33882549,0.60754675,0.15723416,92.756561,55.057503,25.475557,47.534031,85.233093,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,140.29059,0,0,0,140.29059,0,3,1,1,0,0,0.80000001,2.2916,0,0,29.266239,0,27.047791,0,3.5006065,52.929554,0,54.108757,3.67975,23.862217,14.960114,9.1210184,6.6861815,0,52.929554,0,59.293865,17.07,0.72192812,4.321928,2.0822816,6.3482194,140.29059,161.77272,13.566921,0,0,0,104.6652,22.058474,13.566921,158.55899,112,13,46 FC(F)(F)c1c(N)ccc(F)c1,alpha alpha alpha 4-Tetrafluoro-o-toluidine,DSSTox2DMolFile,3.7820001,393-39-5,18.981964,1,1,0,0,0,0,6,0,17,1,1,12,11,30.225744,1.7779849,0,0,7,0,4,5,0,1,0,0,0,2.6422811,-2.2389321,-0.50077826,0.49843264,2.3727801,-2.3397734,-0.29238436,0.70627648,2.4779119,-1.9953933,-0.31393266,0.67764884,2.5697448,9.6180353,0,0,6,17,0,12,2,1,0.083333336,11,0,9.3533716,5.821259,3.7320509,4.3533711,5.4097023,3.0326378,1.9880339,2.7550015,0,0,1.0619688,5,0,-0.80807745,-0.3831571,-0.0060779378,2.0920424,-1.3344035,-0.17618674,0.26254687,2.2316628,-0.46392804,-0.16325861,0.14535402,2.3392389,2.1982832,4.8096132,1.6392806,1.9900035,1.9900035,-2.0440161,0,3.4373634,3.6253347,0,14,14,1,0,10.083333,3.3950617,2.4930749,7.2344708,2.3536828,1.681981,1.4189708,1,2,1,0,2.35676,-2.4572899,3.5479641,0,1,6,1,1,0,0,0,0,0.80208391,-0.80208391,0.52316421,0.25455928,47.425484,8.9080906,9.0208454,0,0,0,9.0455017,0,0,17.742489,35.725906,11.908636,0,0,0.85008878,0.46772397,0.085197419,0.14991125,0.53227603,0.064713828,118.82281,65.377029,11.908636,20.954138,74.399925,9.0455017,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,139.77695,0,0,0,139.77695,0,3,0,1,0,0,0,2.7381999,32.897186,0,9.1210184,0,3.185575,0,7.7595162,52.929554,0,62.597202,3.5931399,0,59.840454,16.880533,3.185575,2.7567475,85.826744,0,0,26.02,0.65002245,4.5849624,2.2590094,6.8908601,139.77695,163.91818,0,0,0,17.742489,122.03446,0,17.742489,179.116,183,16,60 FC(F)(F)c1c(C#N)cccc1,alpha alpha alpha-Trifluoro-2-toluonitrile,DSSTox2DMolFile,3.608,447-60-9,19.518171,1,1,0,0,1,0,6,0,16,0,1,12,10,27.245113,1.7028196,0,0,8,0,3,4,0,1,0,0,0,2.6234691,-2.1833253,-0.52413785,0.58922178,2.3601816,-2.0627902,-0.42371339,0.68674743,2.4572315,-1.9723786,-0.39561915,0.72275603,2.5361145,8.6418276,0,0,6,16,0,12,2,2,0.16666667,9,1,9.1902342,5.8905082,4.309401,5.1902347,5.5538602,3.1179037,2.3273504,3.3467534,0,0,0.94747138,5,0,-0.73760647,-0.33795857,0.061382316,2.0510228,-0.58231777,-0.22273235,0.26019999,2.1858985,-0.4642348,-0.18259054,0.16088466,2.2987309,2.6201103,2.200963,2.200963,2.8657162,2.8657162,-2.8424144,0,4.3343368,3.8203321,0,14,14,1,0,10.083333,3.8062284,2.4930749,6.7093883,2.426755,1.5364656,1.3568368,1,0,1,0,2.49876,-2.7923601,3.8664496,0,1,6,1,1,1,0,0,0,0.68835634,-0.68835634,0.6089949,0.27723616,47.425484,4.4170794,20.299505,0,0,0,9.0455017,15.808495,0,0,53.468395,0,0,0,0.93988281,0.46042028,0,0.0601172,0.53957969,0.0601172,141.41896,69.276894,0,9.0455017,81.187569,9.0455017,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,150.46446,0,0,0,150.46446,0,3,0,1,0,0,0.16666667,2.8885839,0,0,0,47.661102,6.37115,0,7.7595162,70.572739,0,44.880341,3.6276,0,75.939697,7.7595162,22.972897,0,70.572739,0,0,23.790001,0.65002245,4.5849624,2.264684,6.891675,150.46446,176.35255,17.742489,0,0,0,112.42247,20.299505,17.742489,171.121,185,16,58 FC(F)(F)c1cc(C=O)ccc1,alpha alpha alpha-Trifluoro-3-tolualdehyde,DSSTox2DMolFile,5.277,454-89-7,19.886965,1,1,0,0,1,0,6,0,17,0,1,12,10,29.122341,1.7130789,0,0,8,0,3,5,0,0,1,0,0,2.4909871,-2.2041032,-0.45486706,0.45027286,2.3551962,-2.1013994,-0.2813772,0.63725019,2.4595954,-1.9793617,-0.28215563,0.5990085,2.5507746,10.033035,1,0.083333336,6,17,1,12,2,2,0.16666667,10,0,9.1902342,5.9288931,4.3867512,5.1902347,5.5370235,3.1626914,2.3600423,3.3299165,0,0,0.9740833,6,0,-0.73178095,-0.35316893,0.0039108591,2.0803008,-0.7729997,-0.19576611,0.26019999,2.2083483,-0.46456116,-0.16522878,0.1131409,2.3373008,2.5193124,3.2992001,3.2992001,2.591624,2.591624,-2.4812107,0,3.9671969,3.7890325,0,14,14,1,0,10.083333,3.8062284,2.7777777,7.0829973,2.5774603,1.8271217,1.5213454,1,0,1,0,2.80476,-2.44754,3.8474894,0,1,6,1,1,1,0,0,0,0.78071815,-0.78071815,0.53614646,0.36267227,65.44252,2.2085397,0,0,22.058474,0,9.0455017,0,0,0,35.725906,0,13.566921,0,0.69826716,0.33295196,0.091638751,0.30173281,0.66704804,0.21009406,103.37697,49.292828,13.566921,44.670898,98.755035,31.103977,0.5,1,0,0,0,0,1,0,0,0,1,0,148.04787,0,0,0,148.04787,0,3,1,1,0,0,0.83333331,2.8294001,0,0,20.14522,0,30.233366,0,7.7595162,70.572739,0,44.880341,3.69485,23.862217,44.880341,7.7595162,6.37115,0,70.572739,0,20.14522,17.07,0.65002245,4.5849624,2.4395697,6.8684688,148.04787,173.57961,13.566921,0,0,0,112.42247,22.058474,13.566921,174.121,193,15,58 O[C@H]1[C@]2(C)C(C)(C)[C@H](C1)CC2,Bicyclo(2.2.1)heptan-2-ol 1 7 7-trimethyl- (1S 2R 4S)-,DSSTox2DMolFile,3.3870001,464-45-9,30.404274,1,1,0,0,1,0,0,0,29,1,2,11,10,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,2.396255,-2.7269387,-0.19602291,0.23575881,2.9621809,-2.6886621,-0.13640419,0.29442099,3.0309863,-2.4833076,-0.085185573,0.33964854,3.2117674,19.677727,0,0,0,30,0,12,2,0,0,30,0,8.276021,7.7232347,7.276021,7.276021,4.9829988,4.6638474,4.4056487,4.4056487,3,0,0.73827481,4,0,-0.8076995,-0.26235577,-0.097373053,2.852844,-0.88359988,-0.2090224,-0.028683767,2.9311001,-0.54467469,-0.1425624,0.013408977,3.0715232,1.3455878,2.7577112,1.6607656,1.9996378,1.9996378,-1.7682568,0,0,4.5541239,0,14,14,1,0,7.6388888,1.8367347,0.66597295,7.6388888,1.8367347,0.66597295,1.2755102,1,1,1,0,2.5109999,-2.1910801,4.4985404,0,1,8,1,2,2,0,0,0,0.22315249,-0.22315249,0.68050182,1,137.85938,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,2,0,2,0,0,0,2.1935,25.385227,0,6.4686494,0,4.4107962,0,0,0,56.605217,99.978043,4.5235801,0,25.385227,4.4107962,6.4686494,0,56.605217,0,99.978043,20.23,0.71860999,4.5849624,1.7682011,6.6714344,159.88481,184.36089,0,0,0,0,146.31789,0,13.566921,154.25299,123,19,66 O=C1[C@@]2(C)C(C)(C)[C@@H](C1)CC2,Bicyclo(2.2.1)heptan-2-one 1 7 7-trimethyl- (1theta)-,DSSTox2DMolFile,3.141,464-49-3,29.070688,1,1,0,0,1,0,0,0,27,0,1,11,9,31.162682,1.1541734,0,0,10,0,0,16,0,0,1,0,0,2.4051178,-2.6776383,-0.10663404,0.096587643,2.9366682,-2.6113274,-0.014211564,0.16756937,2.9999115,-2.4345484,0.014183907,0.20477851,3.1879835,18.449312,0,0,0,28,1,12,2,0,0,27,0,8.276021,7.6069188,7.1986704,7.276021,4.9829988,4.5164027,4.3122783,4.4056487,2,0,0.73827481,4,0,-0.80078661,-0.21712229,-0.12847638,2.7829521,-0.83735156,-0.15683329,-0.037,2.8558981,-0.5441162,-0.10499979,-0.022675788,3.0068836,1.6617455,2.7234833,2.7234833,2.0928261,2.0928261,-2.0607824,0,0.68981016,4.4769144,0,14,14,1,0,7.6388888,1.8367347,0.66597295,6.9914098,1.6648368,0.59845263,1.0581415,1,0,1,0,1.9,-2.0852699,4.4631143,0,1,8,1,2,2,0,0,0,0.29608417,-0.29608417,0.50607944,1,122.05088,15.808495,8.458519,0,0,0,0,0,0,0,0,0,13.566921,0,0.91514564,0.084854342,0.084854342,0.084854342,0.91514564,0,146.31789,13.566921,13.566921,13.566921,146.31789,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,2,1,2,0,0,0,2.4017,0,5.6876111,23.862217,0,4.4107962,0,0,0,56.605217,99.978043,4.4236002,23.862217,0,4.4107962,0,0,56.605217,5.6876111,99.978043,17.07,0.71860999,4.5849624,1.7682011,6.6714344,159.88481,184.36089,13.566921,0,0,0,137.85938,8.458519,13.566921,152.237,123,19,66 CC1(C)OC2(C)CCC1CC2,2-Oxabicyclo(2.2.2)octane 1 3 3-trimethyl-,DSSTox2DMolFile,3.1800001,470-82-6,30.404274,1,0,0,1,1,0,0,0,29,0,1,11,10,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,2.2239919,-2.9145682,0.02572892,0.039467331,2.8779001,-2.873795,0.03588615,0.123,2.9335949,-2.6674135,0.1057,0.15040974,3.1221087,21.593725,0,0,0,30,0,12,2,0,0,30,0,8.1128845,7.8140259,7.4057775,7.4057775,5.0193853,4.7205267,4.3122783,4.3122783,0,0,0.72420841,4,0,-0.80922091,-0.19558667,-0.13070884,2.768645,-0.82632905,-0.17958039,-0.037,2.841516,-0.52950013,-0.078064039,-0.054299999,2.9843092,1.4825443,2.4030612,2.4030612,1.3044084,1.3044084,-1.5997889,0,0,4.5541239,0,14,14,1,0,7.6388888,2.0250001,1.1111112,7.6388888,2.0250001,1.1111112,1.40625,1,0,1,0,2.9560001,-1.8959,4.5300198,0,1,9,1,2,4,0,0,0,0.36329576,-0.36329576,0.2549468,1,153.66786,0,0,0,0,0,0,0,0,0,0,0,0,2.503756,0.9839679,0.016032081,0.016032081,0.016032081,0.9839679,0,153.66786,2.503756,2.503756,2.503756,153.66786,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,156.17162,0,0,0,156.17162,0,3,0,2,0,0,0,2.7441001,0,0,10.999887,0,4.4107962,0,0,0,75.473625,99.978043,4.5527,10.999887,0,4.4107962,0,0,75.473625,0,99.978043,9.2299995,0.71860999,4.5849624,1.9066398,6.6556392,156.17162,187.94174,2.503756,0,0,0,153.66786,0,2.503756,154.25299,128,16,64 O=C(O)[C@@]1(C)C2[C@@](C)(C3C(=C/C(=C(/C)\C)/CC3)CC2)CCC1,1-Phenanthrenecarboxylic acid 1 2 3 4 4a 4b 5 6 7 9 10 10a-dodecahydro-1 4a-dimethyl-7-(1-methylethylidene)- (1theta-(1alpha 4abeta 4balpha 10aalpha))-,DSSTox2DMolFile,5.3070002,471-77-2,56.807789,0,0,2,2,2,0,0,0,52,2,4,22,19,60.777584,1.1687998,0,0,20,0,0,30,0,0,2,0,0,1.8440568,-2.9416838,-0.080279455,0.031333987,2.9122198,-2.8602359,-0.026694158,0.13393818,3.001096,-2.6895368,0.093545616,0.2026559,3.1646478,33.754211,1,0.041666668,0,54,3,24,2,1,0.041666668,51,0,16.120956,14.53726,13.681798,14.120955,10.287365,8.8904915,8.4627609,9.1326647,4,2,0.73827481,10,0,-0.79417449,-0.28891468,-0.12866601,3.1941381,-0.88433224,-0.22778277,-0.037,3.2966485,-0.53229642,-0.11362665,-0.019617699,3.4266982,2.2881286,6.5739646,3.7686064,5.5473423,5.7276092,-5.6937876,0,2.5571132,8.9421005,-0.99006033,5.0017109,14,1.0573061,2.7490466,16.84375,5.8171744,2.6063101,14.974275,5.1410422,2.2935255,3.4992445,2,1,1,1,3.7679999,-5.6912799,8.9242582,0,1,17,1,3,1,1,0,0,0.54742366,-0.54742366,0.54890972,0.4779205,232.71034,0,0,0,0,0,14.708499,22.434114,0,13.566921,0,0,13.566921,0,0.90479231,0.1669029,0.045681898,0.095207669,0.8330971,0.049525768,268.71136,49.567955,13.566921,28.275419,247.41884,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,296.98679,0,0,0,296.98679,0,5,0,3,0,0,0,5.3502998,0,7.7454643,23.862217,25.385227,8.8215923,9.5567245,0,17.643185,132.07884,133.30406,8.9605799,23.862217,0,34.206818,9.5567245,0,149.72202,7.7454643,133.30406,37.299999,0.46637034,5.5849624,3.0457075,8.6401606,296.98679,368.72177,0,0,0,0,255.14445,14.708499,27.133842,302.45801,943,45,124 C=C1C2(C)C3C(C(C)(C)CCC2)C1CC3,1 4-Methanoazulene decahydro-4 8 8-trimethyl-9-methylene- (1S-(1alpha 3abeta 4alpha 8abeta))- (9CI),DougDB3DMolFile,4.302,475-20-7,42.40303,0,0,1,1,0,0,0,0,39,0,0,15,15,37.488228,0.9612366,0,0,15,0,0,24,0,0,0,0,0,2.0617907,-2.781492,-0.11058454,0.14943139,2.9609621,-2.670809,-0.028258307,0.22764644,3.0576251,-2.5232689,0.0086712502,0.26244959,3.2247102,26.236967,0,0,0,41,1,17,2,0,0,40,0,10.844935,10.474691,10.474691,10.844935,6.966979,6.6598487,6.6598487,6.966979,4,4,0.68785387,5,0,-0.80731589,-0.26288322,-0.1007328,3.116545,-0.75707513,-0.17803815,-0.019992497,3.2273693,-0.54338294,-0.099967293,-0.015238822,3.3495677,0,1.6008404,1.6008404,5.9214778,5.9214778,-6.8996878,0,0.69314706,6.3993635,0,14,14,1,0,10.173011,2.8133175,1.090319,9.6288204,2.6517317,1.0242029,1.7022034,0,0,1,0,6.6065001,-6.4127302,6.3305478,0,1,13,1,3,0,0,0,0,0.054326948,-0.054326948,0.33664256,0.83131105,173.89345,0,0,0,0,0,0,31.616989,0,0,0,0,0,0,1,0.15384616,0,0,0.84615386,0,205.51044,31.616989,0,0,173.89345,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,205.51044,0,0,0,205.51044,0,3,0,3,0,0,0,4.415,0,0,0,0,13.232388,3.185575,0,0,94.342026,132.07884,6.4583001,0,0,13.232388,3.185575,0,94.342026,0,132.07884,0,0.61261392,5.0874629,2.1660011,7.5827408,205.51044,261.92334,0,0,0,0,205.51044,0,0,204.35699,286,31,92 c12c(cccc1)CCC2,1H-Indene 2 3-dihydro-,DougDB3DMolFile,3.9260001,496-11-7,22.507931,1,1,0,0,0,0,6,0,19,0,0,9,9,18.962017,0.99800086,0,0,9,0,0,10,0,0,0,0,0,2.0152314,-2.444787,-0.52794075,0.5922671,2.5661476,-2.365231,-0.42751077,0.69057876,2.6634338,-2.205452,-0.40091017,0.7261101,2.8424733,10.93207,0,0,6,20,0,10,0,0,0,14,0,6.1044478,5.4307213,5.4307213,6.1044478,4.4663267,3.534457,3.534457,4.4663267,0,0,0.6809262,4,0,-0.78125209,-0.33875415,0.060907446,2.279192,-0.71298629,-0.22310328,0.14088663,2.404839,-0.52538192,-0.18317586,0.16065642,2.557924,0,1.5880144,1.5880144,2.8179388,2.8179388,-3.5199294,0,3.0649538,3.821682,0,14,14,1,0,5.7600002,2.3195267,0.99653977,4.2849545,1.6528417,0.68073857,0.78692794,0,0,1,0,3.0267,-2.7458999,3.9065669,0,1,10,1,2,0,0,0,0,0.062090471,-0.062090471,0.42484567,0.42077535,47.425484,0,0,0,0,0,0,67.651054,0,0,0,0,0,0,1,0.58787876,0,0,0.41212121,0,115.07654,67.651054,0,0,47.425484,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,115.07654,0,0,0,115.07654,0,3,0,2,0,0,1,2.17524,0,0,0,0,6.37115,37.736813,0,70.572739,18.868406,0,3.8467,0,0,0,6.37115,0,127.17796,0,0,0,0.80634952,4.321928,1.8961939,6.0279074,115.07654,158.75288,0,0,0,0,115.07654,0,0,118.179,79,9,46 O1c2c(cccc2)CC1,Benzofuran 2 3-dihydro-,DSSTox2DMolFile,3.1670001,496-16-2,20.216345,1,1,0,0,1,0,6,0,17,0,1,9,8,21.486868,1.2639334,0,0,8,0,0,8,0,0,1,0,0,2.0152314,-2.3356302,-0.57909411,0.60955387,2.4803531,-2.4104631,-0.49561477,0.72703069,2.5254152,-2.110615,-0.41470492,0.77482545,2.7424634,10.661656,0,0,6,18,0,10,0,0,0,12,0,6.1044478,5.1318631,4.7236147,5.3973413,4.4663267,3.173703,2.6809037,3.5580783,0,0,0.74285489,4,0,-0.79265261,-0.38881379,0.046924949,2.156672,-0.90490866,-0.31332344,0.14875016,2.2820654,-0.51185137,-0.20051014,0.16490118,2.4336817,0.95230329,2.5369794,2.5369794,1.5031461,1.5031461,-1.7105194,0,3.2521861,3.5725331,0,14,14,1,0,5.7600002,2.3195267,0.99653977,4.2849545,1.6528417,0.68073857,0.78692794,1,0,1,0,1.768,-1.61913,3.6530011,0,1,10,1,2,0,0,0,0,0.33278289,-0.33278289,0.46090519,0.99265993,33.825527,24.267014,0,22.058474,0,0,0,31.616989,0,0,0,0,0,2.503756,0.97808945,0.29859298,0.021910541,0.021910541,0.70140702,0,111.76801,34.120747,2.503756,2.503756,80.151016,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,114.27176,0,0,0,114.27176,0,3,0,2,0,0,0,1.62147,10.999887,0,0,20.926258,3.185575,18.868406,0,70.572739,0,5.2434282,3.5641,0,10.999887,0,8.4290028,0,89.441139,20.926258,0,9.2299995,0.80634952,4.321928,1.8961939,6.0279074,114.27176,150.8868,2.503756,0,0,0,111.76801,0,2.503756,120.15099,79,9,46 O[C@H]1[C@H]2C[C@@H](C1)CC2,2-Norbornanol exo- (8CI),DSSTox2DMolFile,2.6919999,497-37-0,21.123516,1,1,0,0,1,0,0,0,20,1,2,8,7,23.767527,1.1883764,0,0,7,0,0,12,0,0,1,0,0,2.1090634,-2.6715591,-0.54208452,0.56453949,2.8858042,-2.6317677,-0.5138272,0.60703993,2.9661472,-2.4299543,-0.43383795,0.67016917,3.1324942,13.118484,0,0,0,21,0,9,1,0,0,21,0,5.5604777,5.0076914,4.5604777,4.5604777,3.8601735,3.5410221,3.2828231,3.2828231,3,0,0.77711749,4,0,-0.80274081,-0.36673564,0.047228374,2.5266476,-0.88298422,-0.3241998,0.083660461,2.6034935,-0.53917915,-0.22813702,0.13880546,2.7431135,1.3444682,2.4414325,1.3516686,0.75522137,0.75522137,-0.87019634,0,0,3.1909668,0,14,14,1,0,4.8395061,1.4911243,0.62283736,4.8395061,1.4911243,0.62283736,0.90203816,1,1,1,0,1.355,-0.95886999,3.2078631,0,1,8,1,2,2,0,0,0,0.2231514,-0.2231514,0.68085629,1,67.651054,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.84871262,0.15128736,0.15128736,0.15128736,0.84871262,0,76.109573,13.566921,13.566921,13.566921,76.109573,0,0.5,1,0,0,0,0,1,0,0,0,1,0,89.676498,0,0,0,89.676498,0,2,0,2,0,0,0,1.1673,25.385227,0,6.4686494,0,8.8215923,0,0,0,75.473625,0,3.1454799,0,25.385227,8.8215923,6.4686494,0,75.473625,0,0,20.23,0.85714841,4.1699252,1.6557591,5.6849904,89.676498,128.77846,0,0,0,0,76.109573,0,13.566921,112.172,54,5,44 C1=CC2CC1CC2,Bicyclo(2.2.1)hept-2-ene,DSSTox2DMolFile,3.974,498-66-8,18.98793,1,1,0,0,0,0,0,0,17,0,0,7,7,16.616102,0.97741783,0,0,7,0,0,10,0,0,0,0,0,2.1432295,-2.5408125,-0.55973309,0.54165155,2.7751849,-2.4040082,-0.4723976,0.62930226,2.9012549,-2.2812083,-0.4347398,0.65738171,3.0415282,10.93207,0,0,0,18,1,8,0,0,0,17,0,4.6902347,4.4307213,4.4307213,4.6902347,3.4494898,3.1329932,3.1329932,3.4494898,2,2,0.69086623,3,0,-0.79297197,-0.38601303,0.035718892,2.3621643,-0.69503766,-0.28139007,0.11994648,2.4890363,-0.53324783,-0.22380072,0.1323083,2.6055973,0,0.88262081,0.88262081,2.4298491,2.4298491,-2.9052968,0,0.69314718,2.9341085,0,14,14,1,0,3.9375,1.2396694,0.48979592,3.469794,1.0658184,0.40963686,0.52831006,0,0,1,0,2.6422999,-2.07956,3.0044851,0,1,8,1,2,1,0,0,0,0.062064931,-0.062064931,0.35492358,0.5,51.842564,0,0,0,0,0,0,31.616989,0,0,0,0,0,0,1,0.37883008,0,0,0.62116992,0,83.459549,31.616989,0,0,51.842564,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,83.459549,0,0,0,83.459549,0,2,0,2,0,0,0,1.9725,0,0,0,0,8.8215923,0,0,35.286369,56.605217,0,2.9971001,0,0,8.8215923,0,0,91.891586,0,0,0,0.91134238,4,1.342139,5.2946534,83.459549,121.69794,0,0,0,0,83.459549,0,0,94.156998,36,2,38 O=Cc1cnccc1,3-Pyridinecarboxaldehyde,DSSTox2DMolFile,3.8150001,500-22-1,15.795965,1,1,0,0,2,0,6,0,13,0,2,8,5,20.986301,1.6143309,0,0,6,0,0,5,0,1,1,0,0,2.199559,-2.1029725,-0.578004,0.65547293,2.1147826,-2.0486486,-0.48941392,0.74290943,2.1910319,-1.795637,-0.44971713,0.7903645,2.4215889,7.7440348,1,0.125,6,13,1,8,0,1,0.125,6,0,5.8199911,4.2422132,3.3867514,4.112884,3.9318516,2.2847922,1.5326921,2.2247448,0,0,0.78127408,5,0,-0.74471784,-0.35190544,0.079063945,1.8455921,-0.77298266,-0.25524038,0.15141712,1.9243692,-0.4018423,-0.20023499,0.17651708,2.1378684,3.5964313,3.1441801,3.1441801,1.0942624,1.0949912,-1.4092766,0,3.9651036,3.0914164,0.0016992553,14,9.7690029,1.0126138,0.0010138978,6.125,3.1111112,1.8,3.716748,1.728749,0.92399871,0.80316556,2,0,1,0,0.60000002,-0.13285001,3.1862872,0,1,6,1,1,1,0,0,0,0.52530354,-0.52530354,0.44870278,0.53890932,31.616989,22.508045,20.299505,0,22.058474,0,0,0,0,0,0,5.6825762,13.566921,0,0.64307374,0.16632748,0.16632748,0.35692623,0.83367252,0.19059877,74.424538,19.249496,19.249496,41.307972,96.483017,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,115.73251,0,0,0,115.73251,0,3,1,1,0,0,1,0.89410001,0,16.78553,20.14522,0,27.047791,0,0,69.71508,0,0,2.96245,23.862217,16.78553,0,3.185575,0,69.71508,0,20.14522,29.959999,0.8112781,4,2.0596514,5.6422834,115.73251,130.64813,19.249496,0,0,0,74.424538,22.058474,19.249496,107.112,64,7,34 O=C(CCCC)CCCC,5-Nonanone,DSSTox2DMolFile,3.6619999,502-56-7,28.644274,1,0,0,1,1,0,0,0,28,0,1,10,8,31.017963,1.1077844,0,0,9,0,0,18,0,0,1,0,0,3.0159917,-2.6223423,0.02297763,0.034152143,2.6035607,-2.5145538,0.123,0.123,2.7230215,-2.3784721,0.1057,0.1057,2.8520563,20.635727,6,0.66666669,0,27,1,9,8,6,0.66666669,26,0,7.8199911,7.1508889,6.7426405,6.8199911,4.8080606,4.3254447,4.1213202,4.23071,0,0,0.68252403,8,0,-0.7934745,-0.13702238,-0.12584786,2.3447099,-0.8109476,-0.037,-0.037,2.4489419,-0.53329957,-0.054299999,-0.054299999,2.5628862,1.6608402,2.6836157,2.6836157,2.9979019,2.9979019,-2.1879742,0,0.68980503,4.3621883,0,14,14,1,0,10,7.1111112,7,9.0641108,6.368185,6.2069221,5.7721939,1,0,1,0,2.8150001,-2.4010301,4.5136395,0,1,0,1,0,6,0,0,0,0.29606012,-0.29606012,0.50883943,1,122.05088,31.616989,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.92278063,0.077219337,0.077219337,0.077219337,0.92278063,0,162.12639,13.566921,13.566921,13.566921,162.12639,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,4,1,0,0,0,1,2.9359,0,5.6876111,23.862217,0,0,0,0,0,113.21043,66.652031,4.4057002,23.862217,0,0,0,0,113.21043,5.6876111,66.652031,17.07,0.68007702,4.1699252,2.7590799,6.2625966,175.69331,181.82216,13.566921,0,0,0,153.66786,8.458519,13.566921,142.24199,149,8,36 BrC(=O)C,Acetyl bromide,DougDB3DMolFile,3.4809999,506-96-7,9.3723793,1,1,0,0,1,0,0,0,7,0,1,4,2,12.896597,1.842371,0,1,2,0,0,3,0,0,1,0,0,2.5914834,-2.0785496,-0.18776679,0.031451043,2.1698248,-2.0682807,0.123,0.12597185,2.2181923,-1.8574499,0.1057,0.31201532,2.4451718,5.5276208,0,0,0,6,1,3,2,0,0,5,0,3.5773504,3.8722093,1.5,1.5773503,1.7320508,1.6861047,0.5,0.57735026,0,0,1.4265194,2,0,-0.67188883,-0.27614516,-0.12854896,1.4260666,-0.78008986,-0.037,-0.026959684,1.5338956,-0.46701413,-0.054299999,0.26270851,1.7388744,1.8176813,1.5984218,1.5984218,1.2748395,1.2748395,-1.1281447,0,0.87499464,1.806347,0,14,14,1,0,4,1.3333334,0,6.0254593,2.3766251,0,3.5800641,1,0,1,0,1.027,-1.07874,1.9945877,1,1,0,1,0,0,0,0,0,0.2921173,-0.2921173,0.70905465,0.97239143,0,29.408449,0,0,8.5021877,0,0,43.624847,0,0,0,0,13.566921,0,0.76794374,0.60137039,0.14265591,0.23205626,0.39862964,0.089400344,73.033302,57.191769,13.566921,22.069109,37.910637,8.5021877,0.5,1,0,0,0,0,1,0,0,0,1,0,95.102409,0,0,0,95.102409,0,1,1,0,0,0,0.25,0.9278,0,5.5571404,23.862217,0,0,0,0,0,0,79.280106,1.9608001,23.862217,0,0,0,0,0,5.5571404,79.280106,17.07,0.95443398,2.5849626,1,3.5032582,95.102409,84.068253,13.566921,0,0,0,73.033302,8.5021877,13.566921,122.949,9,0,12 C(C(=C)C)(=C)C,1 3-Butadiene 2 3-dimethyl-,DSSTox2DMolFile,4.0749998,513-81-5,17.22793,1,1,0,0,0,0,0,0,16,0,0,6,6,15.270944,0.95443398,0,0,6,0,0,10,0,0,0,0,0,3.1623106,-2.3539145,0.027743682,0.053747982,2.2852583,-2.1746435,0.123,0.123,2.4632277,-2.061785,0.1057,0.1057,2.5873313,10.93207,1,0.2,0,15,2,5,1,1,0.2,13,0,5.1547008,4.4142137,4.4142137,5.1547008,2.6427345,1.9571068,1.9571068,2.6427345,0,0,0.60478747,3,0,-0.77914947,-0.13225631,-0.10625202,1.9145523,-0.58279252,-0.037,-0.037,2.0831892,-0.47625446,-0.054299999,-0.054299999,2.1945918,0,1.1129169,1.1129169,2.4509418,2.4509418,-2.3972778,0,1.6026101,2.7716665,0,14,14,1,0,6,2.2222223,3,4.3994317,1.507072,1.877112,1.1050434,0,0,1,0,2.7274001,-2.4976001,2.8514986,0,1,0,1,0,1,0,0,0,0.061394431,-0.061394431,0.5,0.42021576,58.816898,0,0,0,0,0,0,63.233978,0,0,0,0,0,0,1,0.51809525,0,0,0.48190477,0,122.05088,63.233978,0,0,58.816898,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,122.05088,0,0,0,122.05088,0,2,0,0,0,0,0,2.1386001,0,0,0,0,0,6.37115,0,0,0,130.85362,2.9628,0,0,0,6.37115,0,0,0,130.85362,0,0.85240519,3.321928,1.5655962,4.7883415,122.05088,119.15922,0,0,0,0,122.05088,0,0,82.145996,29,4,22 O=C1c2c(OC(c3ccccc3)=C1)cccc2,Flavone (VAN) (8CI),DSSTox2DMolFile,4.803,525-82-6,34.671928,0,0,1,1,1,0,12,0,27,0,1,17,14,34.559322,1.2799749,0,0,15,0,0,10,0,0,2,0,0,1.642747,-2.2846105,-0.64837867,0.68160033,2.2987165,-2.1949782,-0.54216981,0.77823305,2.4221702,-1.9554985,-0.47534874,0.8490504,2.6227262,13.80607,1,0.052631579,12,29,2,19,0,1,0.052631579,15,0,11.664926,9.0899992,8.2735023,9.957819,8.3433371,5.4277568,4.8153839,6.9494896,0,0,0.75863189,9,0,-0.7498796,-0.41843137,0.071131073,2.3214092,-0.78337157,-0.28458446,0.16134182,2.4593978,-0.40396076,-0.21943499,0.19755845,2.6314518,2.3106017,3.9329202,3.9329202,4.0019674,4.0019674,-4.3159199,0,8.6383457,6.6375494,0,14,14,1,0,12.055402,5.3254437,2.5599999,7.9409904,3.406234,1.5991392,1.5911101,2,0,1,0,3.3859999,-4.54849,6.6292434,0,1,17,1,3,1,0,0,0,0.59301358,-0.59301358,0.33646187,0.51698625,144.48499,18.017035,16.917038,8.458519,0,0,0,0,0,0,0,0,13.566921,2.503756,0.92120218,0.07879781,0.07879781,0.07879781,0.92120218,0,187.87758,16.070677,16.070677,16.070677,187.87758,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,203.94826,0,0,0,203.94826,0,5,0,3,0,0,0.82352942,3.3027999,10.999887,5.6876111,0,0,30.233366,0,0,181.67528,0,5.2434282,6.5819502,23.862217,10.999887,0,11.614578,5.2434282,176.43184,5.6876111,0,26.299999,0.56150466,5.2479277,2.8853006,7.8777628,203.94826,279.66525,13.566921,0,0,0,179.41907,10.962276,13.566921,222.243,500,26,90 O=[N+]([O-])c1c(O)c(C)cc([N+](=O)[O-])c1,Phenol 2-methyl-4 6-dinitro-,DSSTox2DMolFile,5.013,534-52-1,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.6951237,-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 C(CCc1ccccc1)CC,Benzene pentyl-,DSSTox2DMolFile,4.9380002,538-68-1,30.028688,0,0,1,2,0,0,6,0,27,0,0,11,11,26.328215,0.97511905,0,0,11,0,0,16,0,0,0,0,0,1.9786843,-2.6314707,-0.56057721,0.6189782,2.5663245,-2.484081,-0.45677811,0.72021872,2.7192802,-2.3787842,-0.42651403,0.75960541,2.8226993,17.491312,4,0.36363637,6,27,0,11,5,4,0.36363637,21,0,7.9413114,7.2151785,7.2151785,7.9413114,5.4318519,4.471344,4.471344,5.4318519,0,0,0.6482805,8,0,-0.79830235,-0.35526094,0.06555295,2.3318396,-0.69229889,-0.23566537,0.14700268,2.4762506,-0.53094578,-0.1920602,0.1693062,2.5863726,0,1.6476337,1.6476337,4.3938599,4.3938599,-4.7376065,0,3.0649538,4.9002833,0,14,14,1,0,9.090909,5.625,3.7869823,7.1800485,4.3262544,2.8439281,2.8238833,0,0,1,0,4.8594999,-3.9196801,5.0363464,0,1,6,1,1,4,0,0,0,0.031385761,-0.031385761,0.83965296,0.70692968,92.642426,0,0,0,0,0,0,81.251015,0,0,0,0,0,0,1,0.467246,0,0,0.532754,0,173.89345,81.251015,0,0,92.642426,0,0.5,1,0,0,0,0,1,0,0,0,1,0,173.89345,0,0,0,173.89345,0,4,0,1,0,0,1,3.41927,0,0,0,0,3.185575,18.868406,0,88.215919,56.605217,33.326015,4.9671001,0,0,0,3.185575,0,163.68954,0,33.326015,0,0.68403846,4.4594316,2.7664804,6.5423551,173.89345,203.80222,0,0,0,0,173.89345,0,0,148.24899,182,10,46 O=C(OC(C)(C)C)C,Acetic acid 1 1-dimethylethyl ester,DSSTox2DMolFile,2.5510001,540-88-5,20.165516,1,1,0,0,1,0,0,0,20,0,1,8,5,25.909237,1.2954619,0,0,6,0,0,12,0,0,2,0,0,3.4196143,-2.6001346,0.025727678,0.033023227,2.5884993,-2.5892203,0.123,0.123,2.6174021,-2.3687744,0.1057,0.1057,2.8185947,15.992484,0,0,0,19,1,7,2,2,0.2857143,18,0,6.7844572,5.8164964,5,5.0773501,3.4165022,2.6123724,2,2.0773504,0,0,0.76013976,4,0,-0.7756623,-0.13427232,-0.12699807,2.168673,-0.84547138,-0.11024055,-0.037,2.2081313,-0.52534151,-0.054299999,-0.054299999,2.3764284,2.4234824,3.5924439,3.5924439,1.001407,1.001407,-1.0112896,0,0.95518959,3.2147615,0,14,14,1,0,8,2.52,7.1999998,7.054143,2.1768301,6.10812,1.9194587,2,0,1,0,1.395,-0.98769999,3.2173283,0,1,0,1,0,1,0,0,0,0.5704484,-0.5704484,0.47724909,0.53680319,88.225349,0,29.408449,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.7926113,0.1082835,0.1082835,0.20738871,0.89171648,0.099105209,117.6338,16.070677,16.070677,30.779177,132.3423,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,148.41298,0,0,0,148.41298,0,2,0,0,0,0,0.625,1.348,0,7.7454643,34.862103,0,0,0,0,0,0,133.30406,3.1519001,34.862103,0,0,0,0,0,7.7454643,133.30406,26.299999,0.75787848,3.8073549,1.9505627,5.6538725,148.41298,136.90114,13.566921,0,0,0,117.6338,17.212255,13.566921,116.16,66,5,34 Clc1cc(Cl)ccc1,Benzene 1 3-dichloro-,DSSTox2DMolFile,4.2690001,541-73-1,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.3050578,-2.1175179,-0.66566169,0.6760152,2.0994003,-1.9072648,-0.3916935,0.97254086,2.3322446,-1.7858974,-0.37643164,0.9792552,2.4421685,5.2128282,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.577188,3.309401,3.9831276,3.7876937,2.9552605,1.8213673,2.6329932,0,0,0.95968264,4,0,-0.7286067,-0.40258613,0.048135515,1.8199013,-0.53341341,-0.16175514,0.41838336,2.0608335,-0.3942838,-0.12392616,0.41126287,2.1560984,0.52205598,0.89564264,0.89564264,3.2354164,3.2354164,-2.8741441,0,3.5081959,3.4971209,0,14,14,1,0,6.125,2.52,1.8,6.4624743,2.6814394,1.9294685,2.1660917,0,0,1,0,3.1270001,-2.8534601,3.665642,0,1,6,1,1,0,0,0,0,0.16443406,-0.16443406,0.35583678,0.5,63.233978,9.0394926,0,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.45012996,0,0,0.54987007,0,131.43736,59.163895,0,0,72.273468,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,131.43736,0,0,0,131.43736,0,3,0,1,0,0,1,2.9934001,0,0,0,0,0,0,7.0012131,70.572739,0,78.297287,3.6461999,0,0,0,7.0012131,0,70.572739,0,78.297287,0,0.8112781,4,1.892153,5.6637831,131.43736,148.97841,0,0,0,0,131.43736,0,0,147.004,61,7,36 O=C(C)c1c(O)cc(OC)cc1,Ethanone 1-(2-hydroxy-4-methoxyphenyl)- (9CI),DSSTox2DMolFile,3.3789999,552-41-0,24.913931,1,1,0,0,3,0,6,0,22,1,4,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.4564517,-2.2732728,-0.55807924,0.47151843,2.2951665,-2.2526746,-0.49609596,0.57986361,2.4181702,-1.9922789,-0.33806309,0.67477202,2.5800035,13.80607,2,0.16666667,6,22,1,12,1,2,0.16666667,15,0,9.1378279,6.9957609,5.7320509,6.4307213,5.6470656,3.5281372,2.4880338,3.3770101,0,0,0.81482613,7,0,-0.78863627,-0.44953576,-0.050972678,2.1485205,-0.88679284,-0.32996961,0.10873089,2.2930777,-0.48347151,-0.19668265,0.12060732,2.4282708,3.3518963,6.041173,3.9645855,1.5758235,1.4789817,-1.7840391,0,4.3750477,4.5378799,-0.36379471,7.2427411,14,1.9262408,0.26960596,10.083333,4.296875,2.4930749,7.4624853,3.0831981,1.7456119,1.9173599,3,1,1,0,1.442,-1.3855799,4.5349331,0,1,6,1,1,2,0,0,0,0.80866718,-0.80866718,0.22400774,0.40513271,31.616989,55.884003,8.458519,44.116947,0,0,0,0,0,0,13.566921,0,13.566921,2.503756,0.90530735,0.17463255,0.09469267,0.09469267,0.82536745,0,153.64339,29.637598,16.070677,16.070677,140.07646,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.71407,0,0,0,169.71407,0,4,1,1,0,0,0.75,1.6034,36.385113,5.6876111,0,0,27.047791,35.383869,0,52.929554,0,43.81287,4.4663301,23.862217,36.385113,0,13.672431,0,52.929554,5.6876111,68.709885,46.529999,0.65002245,4.5849624,2.5231271,6.8557639,169.71407,191.5697,16.070677,0,0,0,131.61794,8.458519,29.637598,166.17599,197,16,56 O=[N+]([O-])c1c(C=O)cccc1,Benzaldehyde 2-nitro-,DSSTox2DMolFile,4.0209999,552-89-6,19.159966,1,1,0,0,1,0,6,0,16,0,1,11,7,27.983988,1.7489992,0,0,7,0,0,5,0,1,3,0,0,2.4933391,-2.1272621,-0.52331322,0.59501344,2.2477,-2.0758796,-0.4264358,0.68886894,2.3248322,-1.8701819,-0.39967665,0.72628814,2.4953113,7.6800351,2,0.18181819,6,16,2,11,0,2,0.18181819,8,0,8.2675848,5.5587096,3.8867514,4.6902347,5.2532187,2.9404829,2.1160254,3.0580783,0,0,0.89277524,5,0,-0.72935277,-0.41831297,0.063181855,2.0459001,-0.80995154,-0.22250593,0.14199106,2.1335142,-0.49103352,-0.18292029,0.1767,2.298157,4.4303832,3.4891787,3.4891787,1.9523371,1.9523371,-2.2831736,0,5.1587167,3.8964326,0,14,14,1,0,9.090909,4.1326532,2.2145329,5.8284721,2.5151832,1.2854087,1.3326977,4,0,1,0,1.766,-2.1812201,3.855056,1,1,6,1,1,2,0,0,0,0.799519,-0.799519,0.36403009,0.35387009,47.425484,19.836529,2.2085397,0,22.058474,6.6995511,0,0,0,0,0,0,47.497971,0,0.47671857,0.32593903,0.32593903,0.5232814,0.674061,0.1973424,69.470551,47.497971,47.497971,76.255997,98.228577,28.758026,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.4073,0,7.0856161,20.14522,50.935009,27.047791,0,0,70.572739,0,2.7567475,3.8483901,30.947832,0,50.935009,3.185575,2.7567475,70.572739,0,20.14522,62.889999,0.68403846,4.4594316,2.2482128,6.6247077,145.72655,163.62573,13.566921,0,0,0,76.170105,55.989521,13.566921,151.121,150,14,50 O=[N+]([O-])c1ccc(C=O)cc1,Benzaldehyde 4-nitro-,DSSTox2DMolFile,4.1750002,555-16-8,19.159966,1,1,0,0,1,0,6,0,16,0,1,11,7,27.983988,1.7489992,0,0,7,0,0,5,0,1,3,0,0,2.2848384,-2.1298172,-0.6315794,0.71293569,2.2244837,-2.0665586,-0.53807992,0.80591482,2.323101,-1.8676637,-0.49986199,0.85431087,2.4874675,7.6800351,2,0.18181819,6,16,2,11,0,2,0.18181819,8,0,8.2675848,5.5587096,3.8867514,4.6902347,5.236382,2.9344997,2.1100423,3.0412414,0,0,0.89277524,7,0,-0.70418924,-0.4183296,0.088412799,2.0303092,-0.80926317,-0.26386139,0.16445385,2.1273217,-0.49109766,-0.21605732,0.19305076,2.2886436,4.5017619,3.8587024,3.8587024,1.8248134,1.8248134,-2.2005765,0,5.1563234,3.8961112,0,14,14,1,0,9.090909,4.1326532,2.5,5.8284721,2.5151832,1.451106,1.3326977,4,0,1,0,1.768,-2.1812201,3.8513179,1,1,6,1,1,2,0,0,0,0.79973996,-0.79973996,0.36016345,0.35404593,33.825527,35.645023,0,0,22.058474,6.6995511,0,0,0,0,0,0,47.497971,0,0.47671857,0.32593903,0.32593903,0.5232814,0.674061,0.1973424,69.470551,47.497971,47.497971,76.255997,98.228577,28.758026,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,4,1,1,0,0,0,1.4073,0,7.0856161,20.14522,50.935009,27.047791,0,0,70.572739,0,2.7567475,3.8483901,30.947832,0,50.935009,3.185575,2.7567475,70.572739,0,20.14522,62.889999,0.68403846,4.4594316,2.5410447,6.5738969,145.72655,163.62573,13.566921,0,0,0,76.170105,55.989521,13.566921,151.121,162,13,50 S=P(SCSP(=S)(OCC)OCC)(OCC)OCC,Phosphorodithioic acid S S'-methylene O O O' O'-tetraethyl ester,DSSTox2DMolFile,5.7280002,563-12-2,52.577446,0,0,3,4,4,0,0,0,41,0,4,19,9,75.022812,1.8298247,0,0,9,0,0,22,0,0,4,2,4,4.2713141,-2.4933479,-0.13759264,0.061163522,2.5509677,-2.4106052,-0.0035216345,0.123,2.8370817,-2.2097926,0.1057,0.35346627,2.9477224,44.394554,12,0.66666669,0,40,0,18,10,12,0.66666669,40,0,14.778174,16.750788,7.5355339,7.5355339,8.9497471,14.47874,2.8284271,2.8284271,0,0,1.0192021,10,0,-0.74258751,-0.33707598,-0.098836482,2.3763235,-0.80775052,-0.17651236,-0.037,2.5878675,-0.51723373,-0.054299999,0.21037644,2.7206819,9.4098396,9.1628952,9.1628952,2.343358,2.3433607,-4.1806374,2.5342615,0,9.3847208,8.2910483e-006,14,12.081387,1.0001053,4.9428509e-006,19,9.8336487,8,30.317715,16.086742,13.339799,25.669121,4,0,1,1,4.3940001,-5.3607202,9.5735979,0,1,0,0,0,12,2,0,0,1.8781042,-1.8781042,0.13843453,0.25939396,117.6338,42.769188,0,0,107.99451,24.934694,0,0,0,0,0,18.663887,0,66.016975,0.42433187,0.22401571,0.22401571,0.57566816,0.77598429,0.35165241,160.40298,84.680862,84.680862,217.61008,293.33218,132.92921,0.5,1,0,0,0,0,1,0,0,0,1,0,378.01306,0,0,0,378.01306,0,5,0,0,0,0,0.89473683,5.0053,0,0,113.07447,99.303757,0,0,0,0,0,208.21742,9.5124998,27.686522,0,0,0,0,0,99.303757,293.60538,101.1,0.46811688,5.1699252,3.201447,8.2009325,378.01306,355.48102,18.663887,0,0,0,225.62831,133.72086,18.663887,384.483,792,24,82 O=C(C(C)C)C,2-Butanone 3-methyl-,DSSTox2DMolFile,1.999,563-80-4,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,3.077395,-2.523175,0.023632128,0.030587062,2.5306082,-2.48809,0.123,0.123,2.5834653,-2.2882516,0.1057,0.1057,2.7736366,11.89007,1,0.2,0,15,1,5,3,1,0.2,14,0,5.1547008,4.4855986,4.0773501,4.1547008,2.6427345,2.1474998,1.9433757,2.0653841,0,0,0.70608479,3,0,-0.76126099,-0.13636787,-0.12941293,2.038769,-0.83027482,-0.037,-0.037,2.0916307,-0.51938689,-0.054299999,-0.054299999,2.2574842,1.6638302,2.5341837,2.5341837,0.92593563,0.92593563,-0.84157538,0,0.6898033,2.5446453,0,14,14,1,0,6,2.2222223,3,5.03652,1.7873056,2.3101876,1.5003,1,0,1,0,0.94199997,-0.34015,2.6269815,0,1,0,1,0,1,0,0,0,0.29605979,-0.29605979,0.5089246,1,58.816898,31.616989,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.87936151,0.12063847,0.12063847,0.12063847,0.87936151,0,98.89241,13.566921,13.566921,13.566921,98.89241,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.2314,0,5.6876111,23.862217,0,4.4107962,0,0,0,0,99.978043,2.5518999,23.862217,0,4.4107962,0,0,0,5.6876111,99.978043,17.07,0.85240519,3.321928,1.5655962,4.7883415,112.45933,107.71227,13.566921,0,0,0,90.433891,8.458519,13.566921,86.133995,29,4,22 O=[N+]([O-])c1c(N)c(C)ccc1,Benzenamine 2-methyl-6-nitro- (9CI),DSSTox2DMolFile,3.7969999,570-24-1,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.5577297,-2.2910683,-0.44003469,0.54173219,2.3063998,-2.3478744,-0.3077811,0.65640539,2.4391258,-2.0106721,-0.28472328,0.68479246,2.5839992,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1258979,3.1214473,2.2440169,3.0605135,0,0,0.86592633,5,0,-0.79175949,-0.41828722,0.044992812,2.1501069,-1.33443,-0.18215254,0.14086385,2.2759836,-0.49230704,-0.15710081,0.1767,2.4126749,3.7621956,5.2519979,1.7411828,1.3392074,1.3392074,-1.8640965,0,4.5103712,4.1310434,0,14,14,1,0,9.090909,3.5999999,1.9753087,6.0879374,2.3011472,1.2103701,1.2735672,4,2,1,0,1.4630001,-2.0564599,4.0260501,1,1,6,1,1,1,0,0,0,0.6164577,-0.6164577,0.48733893,0.41895828,45.216946,19.836529,6.6995511,0,0,0,6.6995511,18.017035,17.742489,0,0,0,33.931049,0,0.72573417,0.47042724,0.22904231,0.2742658,0.52957278,0.045223497,107.51255,69.690575,33.931049,40.6306,78.452576,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.2090006,6.6298118,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,146,15,52 O=[N+]([O-])c1c(O)c([N+](=O)[O-])ccc1,Phenol 2 6-dinitro-,DSSTox2DMolFile,3.6659999,573-56-8,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.6382463,-2.0990968,-0.55381954,0.658113,2.3106692,-2.0348351,-0.48159564,0.67115808,2.4334998,-1.9009523,-0.39745483,0.81483448,2.4914846,6.8848281,2,0.15384616,6,17,2,13,0,2,0.15384616,9,0,10.008072,6.2066846,3.2320509,3.8533711,6.036581,3.145134,1.7440169,2.4831634,0,0,1.0472451,6,0,-0.71789718,-0.41825789,0.14655596,2.1197715,-0.81282771,-0.226184,0.12571475,2.2333331,-0.49550107,-0.19147372,0.27014196,2.3186216,6.2524896,5.0757413,2.3992486,1.829072,1.6503119,-2.3287964,0,5.6421599,4.1990843,-0.99914867,3.9304578,14,1.0068923,4.2141294,11.076923,4.4814816,2.4793389,7.5857816,2.960686,1.5882212,1.7276244,7,1,1,0,1.464,-2.60339,3.8800559,1,1,6,1,1,2,0,0,0,1.2098584,-1.2098584,0.26370344,0.21344697,15.808495,39.673058,0,0,0,8.458519,13.399102,0,0,0,13.566921,0,67.862099,0,0.43490118,0.51287991,0.42742878,0.56509882,0.48712009,0.13767003,69.04847,81.429016,67.862099,89.719719,77.339172,21.857622,0.5,1,0,0,0,0,1,0,0,0,1,0,158.76819,0,0,0,158.76819,0,3,1,1,0,0,0,1.2086,25.385227,14.171232,0,101.87002,0,0,0,52.929554,0,10.756924,4.1415601,14.171232,25.385227,101.87002,5.2434282,5.513495,52.929554,0,0,111.87,0.6193822,4.7004399,2.440851,7.1213942,158.76819,171.95114,0,0,0,0,77.339172,67.862099,13.566921,184.10699,234,19,62 O=[N+]([O-])c1c(N)cc(C)cc1,5-Methyl-o-nitroaniline,DSSTox2DMolFile,3.7869999,578-46-1,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.4838595,-2.2826078,-0.2753627,0.40738297,2.2914367,-2.3341122,-0.097514607,0.55659354,2.4270258,-2.0018129,-0.088518463,0.59072477,2.5701025,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1090608,3.1154642,2.2380338,3.0436769,0,0,0.86592633,6,0,-0.79243737,-0.41828731,-0.0023716968,2.1385772,-1.3342619,-0.1265,0.12779509,2.2659955,-0.49196944,-0.10083577,0.1767,2.4018645,3.7573147,5.2086501,1.692942,1.6056991,1.6056991,-1.9692841,0,4.5103784,4.1310444,0,14,14,1,0,9.090909,3.5999999,2.2145329,6.0879374,2.3011472,1.3569547,1.2735672,4,2,1,0,1.502,-2.36991,4.0223117,1,1,6,1,1,1,0,0,0,0.63095063,-0.63095063,0.47660768,0.40933463,61.02544,19.836529,6.6995511,0,0,0,6.6995511,2.2085397,17.742489,0,0,0,33.931049,0,0.72573417,0.3637163,0.22904231,0.2742658,0.6362837,0.045223497,107.51255,53.882076,33.931049,40.6306,94.26107,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.3280098,6.6127062,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,150,14,52 Brc1c(Br)cccc1,Benzene o-dibromo- (8CI),DSSTox2DMolFile,4.7620001,583-53-9,19.327171,0,0,1,1,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,2,6,0,0,4,0,0,0,0,0,2.3570278,-2.1245859,-0.66171879,0.68176275,2.0927446,-1.9154434,-0.45530969,1.0007808,2.3431988,-1.7849225,-0.4201563,1.0624334,2.4657657,6.9528279,0,0,6,12,0,8,1,0,0,6,0,5.9831276,7.2373233,3.309401,3.9831276,3.8045304,3.7913113,1.8273503,2.6498299,0,0,1.324679,4,0,-0.73990786,-0.39789325,0.067117684,1.8145792,-0.54253322,-0.22037014,0.42546439,2.076941,-0.40013763,-0.17350557,0.49954972,2.1904769,0.60550994,1.189334,1.189334,3.5352554,3.5352554,-3.2177818,0,3.2929211,3.8589504,0,14,14,1,0,6.125,2.52,1.4876033,8.3001165,3.5745599,2.1946373,3.7086582,0,0,1,0,3.5,-3.56566,4.1688509,0,1,6,1,1,0,0,0,0,0.096974082,-0.096974082,0.42032072,0.5,67.738396,0,0,0,0,0,0,87.249695,0,0,0,0,0,0,1,0.56294453,0,0,0.43705547,0,154.9881,87.249695,0,0,67.738396,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,154.9881,0,0,0,154.9881,0,3,0,1,0,0,0,3.2116001,0,0,0,0,0,6.110209,0,70.572739,0,91.908188,4.1841998,0,0,6.110209,0,0,70.572739,0,91.908188,0,0.8112781,4,1.8352377,5.6729054,154.9881,175.04166,0,0,0,0,154.9881,0,0,235.90599,60,8,36 O=C=Nc1c(C)ccc(N=C=O)c1,Isocyanic acid 4-methyl-m-phenylene ester (8CI),DSSTox2DMolFile,3.0250001,584-84-9,23.644758,0,0,1,1,4,0,6,0,19,0,4,13,7,32.671524,1.7195538,0,0,9,0,0,6,0,2,2,0,0,2.3685458,-2.2608945,-0.55289209,0.5603357,2.2459917,-2.0903003,-0.43428034,0.56240201,2.4468002,-1.9778194,-0.32576451,0.76467639,2.5482838,11.115242,2,0.15384616,6,19,4,13,1,2,0.15384616,9,0,9.681798,6.9429746,5.2320509,6.2675848,6.2743869,3.5407093,2.2380338,3.0436769,0,0,0.81720805,8,0,-0.74054068,-0.42644611,0.012190308,2.0798185,-0.72961986,-0.23690541,0.12199461,2.2720764,-0.47842965,-0.17529595,0.17242745,2.3800218,5.9489465,2.3025935,2.3025935,2.493365,2.493365,-3.1423748,0,6.1921291,4.756134,0,14,14,1,0,11.076923,5.671875,3.3240998,6.7000651,3.2671132,1.835626,1.6838362,4,0,1,0,3.493,-1.40597,4.8629146,0,1,8,1,1,2,0,0,0,0.75773787,-0.75773787,0.31668761,0.27694604,61.02544,13.399102,0,0,53.098972,0,0,18.017035,0,0,11.365152,27.133842,0,0,0.56404579,0.30708635,0.14743485,0.43595421,0.69291365,0.28851935,103.80672,56.516029,27.133842,80.232811,127.52351,53.098972,0.5,1,0,0,0,0,1,0,0,0,1,0,184.03954,0,0,0,184.03954,0,4,1,1,0,0,0,1.92962,0,36.982346,47.724434,0,3.185575,33.57106,0,52.929554,0,38.839512,4.6742001,47.724434,33.57106,0,3.185575,5.513495,52.929554,36.982346,33.326015,58.860001,0.6193822,4.7004399,2.7252052,7.0831842,184.03954,205.71384,38.498993,0,0,0,92.441574,53.098972,38.498993,174.159,260,16,58 C(\C)(/C)=C\1/CC=C(C)CC/1,Cyclohexene 3-methyl-6-(1-methylethylidene)- (9CI),DSSTox2DMolFile,5.052,586-62-9,28.268688,0,0,1,1,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.2902019,-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 N(CC=C)c1ccccc1,Benzenamine N-2-propenyl-,DSSTox2DMolFile,3.569,589-09-3,24.274723,1,1,0,0,0,0,6,0,21,1,1,10,9,25.655594,1.2216949,0,0,9,0,0,11,0,1,0,0,0,2.0502915,-2.3981247,-0.64677477,0.69695663,2.2915857,-2.4356568,-0.54684424,0.78672892,2.3728089,-2.0651207,-0.50233841,0.84548545,2.6241403,12.685277,3,0.30000001,6,21,1,10,2,3,0.30000001,14,0,7.2342043,5.878315,5.378315,6.5270977,4.9318519,3.3307335,2.7271802,4.0236034,0,0,0.68158519,7,0,-0.82449508,-0.38681132,0.089822806,2.0863125,-0.9812007,-0.2689105,0.17261338,2.2306604,-0.46357369,-0.21302888,0.2016806,2.3969481,1.0554732,3.070277,1.849757,2.1617351,2.1617351,-2.0619712,0,4.0024128,4.2794857,0,14,14,1,0,8.1000004,4.7603307,3.1111112,5.3341322,2.9681895,1.8537691,1.5832716,1,1,1,0,2.2149999,-1.67757,4.3976402,0,1,6,1,1,3,0,0,0,0.1984936,-0.1984936,0.60536402,0.94756365,79.042473,6.6995511,20.299505,0,0,0,0,45.216946,0,0,5.6825762,0,0,0,1,0.32432255,0,0,0.67567748,0,156.94106,50.899521,0,0,106.04153,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.94106,0,0,0,156.94106,0,4,0,1,0,0,1,2.2844999,0,18.01075,0,18.439579,0,0,0,105.85911,0,34.85754,4.5128698,0,0,0,0,20.767498,105.85911,18.439579,32.100792,12.03,0.72192812,4.321928,2.5657051,6.2731547,156.94106,179.15002,0,0,0,5.6825762,151.25847,0,5.6825762,133.194,133,9,42 O=CCC(C)C,Butyraldehyde 3-methyl-,DSSTox2DMolFile,4.4229999,590-86-3,16.26993,1,1,0,0,1,0,0,0,16,0,1,6,4,19.171078,1.1981924,0,0,5,0,0,10,0,0,1,0,0,2.6606708,-2.59462,-0.15709227,0.034123454,2.5601594,-2.5009718,-0.062075313,0.123,2.6601045,-2.3533807,0.036070175,0.1057,2.8045061,11.89007,2,0.40000001,0,15,1,5,3,2,0.40000001,14,0,4.9915638,4.2700558,3.8618073,3.9915638,2.7700555,2.2068994,1.9711971,2.0629489,0,0,0.70608479,4,0,-0.78918844,-0.22194999,-0.12587655,2.0627508,-0.80863041,-0.18318638,-0.037,2.1489997,-0.52969629,-0.099726968,-0.054299999,2.2779667,1.6180341,2.2930808,2.2930808,1.5139513,1.5139513,-1.041548,0,0.68982559,2.5446484,0,14,14,1,0,6,3.2,5.3333335,5.03652,2.57372,4.1069999,2.1604321,1,0,1,0,1.446,-0.86265999,2.6578531,0,1,0,1,0,2,0,0,0,0.28829727,-0.28829727,0.71933961,1,61.02544,15.808495,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.68321532,0.12063847,0.12063847,0.31678471,0.87936151,0.19614623,76.833931,13.566921,13.566921,35.625397,98.89241,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,1,0,0,0,1,1.2314,0,0,44.007435,0,4.4107962,0,0,0,18.868406,66.652031,2.5518999,23.862217,0,4.4107962,0,0,18.868406,0,86.797249,17.07,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,13.566921,0,0,0,76.833931,22.058474,13.566921,86.133995,32,3,20 O=C(CCCC)C,2-Hexanone,DSSTox2DMolFile,2.369,591-78-6,19.363516,1,1,0,0,1,0,0,0,19,0,1,7,5,22.181297,1.1674367,0,0,6,0,0,12,0,0,1,0,0,2.7140133,-2.580899,0.02297763,0.034142658,2.5529182,-2.4616375,0.123,0.123,2.683888,-2.3385172,0.1057,0.1057,2.7994075,14.076484,3,0.5,0,18,1,6,5,3,0.5,17,0,5.6986704,5.0295687,4.6213202,4.6986704,3.2700555,2.7647843,2.5606601,2.6927054,0,0,0.6976012,5,0,-0.78969294,-0.13702238,-0.12585734,2.1229956,-0.81080425,-0.037,-0.037,2.2246482,-0.52852511,-0.054299999,-0.054299999,2.3408034,1.6573021,2.5098219,2.5098219,1.715726,1.715726,-1.277274,0,0.68980426,2.9990311,0,14,14,1,0,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,1,0,1,0,1.456,-1.16882,3.1214569,0,1,0,1,0,3,0,0,0,0.2960476,-0.2960476,0.51034415,1,61.02544,45.216946,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.89422977,0.10577026,0.10577026,0.10577026,0.89422977,0,114.7009,13.566921,13.566921,13.566921,114.7009,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,1,0,0,0,1,1.7656,0,5.6876111,23.862217,0,0,0,0,0,56.605217,66.652031,3.0206001,23.862217,0,0,0,0,56.605217,5.6876111,66.652031,17.07,0.80309099,3.5849626,2.2125823,5.195847,128.26782,126.23975,13.566921,0,0,0,106.24239,8.458519,13.566921,100.161,52,4,24 C(\C=C\C)=C/C,Hexa-2 4-diene,DSSTox2DMolFile,3.6140001,592-46-1,17.22793,1,1,0,0,0,0,0,0,16,0,0,6,6,15.270944,0.95443398,0,0,6,0,0,10,0,0,0,0,0,2.4435666,-2.2655785,-0.48762605,0.55177391,2.1910481,-2.0842702,-0.38894179,0.64831674,2.3705239,-1.9795494,-0.36542639,0.67950732,2.4886482,10.93207,1,0.2,0,15,2,5,1,1,0.2,13,0,4.8284273,4.309401,4.309401,4.8284273,2.9142137,2.1547005,2.1547005,2.9142137,0,0,0.60478747,5,0,-0.77527094,-0.31892157,0.050472856,1.8296776,-0.57369894,-0.20519428,0.13105601,1.9991226,-0.48100713,-0.16767383,0.14985,2.1099188,0,1.0753505,1.0753505,2.4611301,2.4611301,-2.3973939,0,1.6026105,2.7716665,0,14,14,1,0,6,5,5.3333335,4.3994317,3.3909121,3.3370881,2.4863477,0,0,1,0,2.8554001,-2.4976001,2.9366715,0,1,2,1,0,1,0,0,0,0.061394431,-0.061394431,0.5,0.42021576,58.816898,0,0,0,0,0,0,63.233978,0,0,0,0,0,0,1,0.51809525,0,0,0.48190477,0,122.05088,63.233978,0,0,58.816898,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,122.05088,0,0,0,122.05088,0,3,0,0,0,0,0,2.1386001,0,0,0,0,0,0,0,70.572739,0,66.652031,2.9628,0,0,0,0,0,70.572739,0,66.652031,0,0.85240519,3.321928,2.1492555,4.7043028,122.05088,119.15922,0,0,0,0,122.05088,0,0,82.145996,35,3,18 O=C(CCCCCCCCCCC)C,2-Tridecanone,DSSTox2DMolFile,5.7410002,593-08-8,41.01862,0,0,1,2,1,0,0,0,40,0,1,14,12,42.559975,1.0639994,0,0,13,0,0,26,0,0,1,0,0,2.8545282,-2.7244222,0.022977512,0.034142766,2.6586678,-2.5562446,0.123,0.123,2.8279819,-2.4715059,0.1057,0.1057,2.912863,29.381382,10,0.76923078,0,39,1,13,12,10,0.76923078,38,0,10.648418,9.9793158,9.5710678,9.6484184,6.7700558,6.2647843,6.0606604,6.1927052,0,0,0.6726082,12,0,-0.80278355,-0.1370225,-0.12585723,2.5533559,-0.81082761,-0.037,-0.037,2.6956422,-0.53434676,-0.054299999,-0.054299999,2.7691615,1.6570879,2.9786479,2.9786479,5.2836084,5.2836084,-4.7381825,0,0.68980438,6.1797309,0,14,14,1,0,14,11.076923,13.090909,13.074988,10.287,12.105148,9.6073141,1,0,1,0,4.5500002,-4.7753601,6.3530021,0,1,0,1,0,10,0,0,0,0.2960476,-0.2960476,0.51034415,1,171.68491,45.216946,0,8.458519,0,0,0,92.642426,0,0,0,0,13.566921,0,0.94321734,0.056782637,0.056782637,0.056782637,0.94321734,0,225.36037,13.566921,13.566921,13.566921,225.36037,0,0.5,1,0,0,0,0,1,0,0,0,1,0,238.92729,0,0,0,238.92729,0,6,1,0,0,0,0,4.4963002,0,5.6876111,23.862217,0,0,0,0,0,188.68405,66.652031,6.2525001,23.862217,0,0,0,0,188.68405,5.6876111,66.652031,17.07,0.56466961,4.7004399,3.4139531,7.217494,238.92729,255.93205,13.566921,0,0,0,216.90184,8.458519,13.566921,198.34999,444,11,52 OC(C(C)C)C(C)C,3-Pentanol 2 4-dimethyl-,DSSTox2DMolFile,2.8529999,600-36-2,23.790688,1,1,0,0,1,0,0,0,24,1,2,8,7,26.387615,1.099484,0,0,7,0,0,16,0,0,1,0,0,3.464227,-2.7147939,-0.11459661,0.17933883,2.6773109,-2.6987019,-0.046796501,0.23254581,2.7187548,-2.4753556,-0.032595865,0.25996116,2.9149168,17.491312,2,0.2857143,0,23,0,7,4,2,0.2857143,23,0,6.7320509,6.1792645,5.7320509,5.7320509,3.5534179,3.2342665,2.9760678,2.9760678,0,0,0.69128907,4,0,-0.80269176,-0.18887466,-0.078846045,2.379324,-0.88776582,-0.11853166,-0.027496127,2.4383788,-0.53317839,-0.096907906,0.00027410683,2.5860994,1.354712,2.4963219,1.4197984,1.3995321,1.3995321,-1.0723966,0,0,3.530627,0,14,14,1,0,8,3.1111112,2.8125,8,3.1111112,2.8125,3.1111112,1,1,1,0,2.3429999,-0.8495,3.5595644,0,1,0,1,0,2,0,0,0,0.2231525,-0.2231525,0.68049228,1,122.05088,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.90583515,0.094164819,0.094164819,0.094164819,0.90583515,0,130.5094,13.566921,13.566921,13.566921,130.5094,0,0.5,1,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,2,0,0,0,0,1,1.6593,25.385227,0,6.4686494,0,8.8215923,0,0,0,0,133.30406,3.56828,0,25.385227,8.8215923,6.4686494,0,0,0,133.30406,20.23,0.75787848,3.8073549,1.9437546,5.6679201,144.07632,144.76721,0,0,0,0,130.5094,0,13.566921,116.20399,65,8,32 O=[N+]([O-])c1c(C)c(N)ccc1,Benzenamine 2-methyl-3-nitro- (9CI),DSSTox2DMolFile,3.484,603-83-8,21.458344,1,1,0,0,0,0,6,0,19,1,1,11,8,33.059139,1.7399546,0,0,7,0,0,8,0,2,2,0,0,2.5577297,-2.2855322,-0.45838243,0.54369456,2.3210752,-2.3475718,-0.35739928,0.64077204,2.445076,-2.0151255,-0.30147877,0.6909309,2.5863869,9.3416557,1,0.090909094,6,19,1,11,1,1,0.090909094,12,0,8.4307213,6.0731111,4.2320509,4.8533711,5.1258979,3.1214473,2.2440169,3.0605135,0,0,0.86592633,5,0,-0.80917323,-0.41832185,0.040552206,2.1542413,-1.3344628,-0.22050266,0.12843975,2.2787254,-0.49137095,-0.16593562,0.1767,2.4147348,3.8717954,4.9230862,2.0295391,1.3804872,1.3804872,-1.879847,0,4.4952602,4.1290145,0,14,14,1,0,9.090909,3.5999999,1.9753087,6.0879374,2.3011472,1.2103701,1.2735672,4,2,1,0,1.4630001,-2.0564599,4.0260501,1,1,6,1,1,1,0,0,0,0.61713398,-0.61713398,0.46170846,0.41855675,61.02544,28.744619,0,0,0,6.6995511,0,0,0,17.742489,0,0,33.931049,0,0.72573417,0.34880814,0.22904231,0.2742658,0.65119183,0.045223497,107.51255,51.673538,33.931049,40.6306,96.469612,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.48542,32.897186,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,38.839512,4.2245798,7.0856161,0,50.935009,3.185575,5.513495,85.826744,0,33.326015,71.839996,0.68403846,4.4594316,2.2090006,6.6298118,148.14314,166.39868,0,0,0,17.742489,96.469612,33.931049,17.742489,152.153,146,15,52 O=[N+]([O-])c1c(C)c([N+](=O)[O-])ccc1,Benzene 2-methyl-1 3-dinitro-,DSSTox2DMolFile,3.9779999,606-20-2,21.728758,1,1,0,0,0,0,6,0,19,0,0,13,9,35.549362,1.8710191,0,0,7,0,0,6,0,2,4,0,0,2.6382463,-2.2125351,-0.44265559,0.55067521,2.3683484,-2.1453164,-0.35673699,0.63256311,2.4547074,-2.0126405,-0.28693965,0.69160247,2.5676348,9.0712423,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,6.7594709,4.2320509,4.8533711,6.036581,3.4215274,2.2440169,3.0605135,0,0,0.9601354,6,0,-0.69675827,-0.41832009,0.049324732,2.2014179,-0.81282771,-0.22046009,0.12671131,2.2929583,-0.49550107,-0.16425174,0.1767,2.4107578,5.7236428,3.6276281,3.6276281,2.176821,2.176821,-2.7245452,0,5.4353981,4.445611,0,14,14,1,0,11.076923,4.4814816,2.4793389,7.5857816,2.960686,1.5882212,1.7276244,6,0,1,0,2.0699999,-3.1258099,4.246376,1,1,6,1,1,2,0,0,0,1.0332152,-1.0332152,0.2805149,0.25,45.216946,39.673058,2.2085397,0,0,13.399102,0,0,0,0,0,0,67.862099,0,0.51733589,0.40307793,0.40307793,0.48266408,0.59692204,0.079586141,87.098541,67.862099,67.862099,81.2612,100.49764,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,168.35974,0,0,0,168.35974,0,3,1,1,0,0,0,1.81142,0,14.171232,0,101.87002,3.185575,0,0,52.929554,0,38.839512,4.4487801,14.171232,0,101.87002,3.185575,5.513495,52.929554,0,33.326015,91.639999,0.6193822,4.7004399,2.440851,7.1213942,168.35974,183.39809,0,0,0,0,100.49764,67.862099,0,182.13499,234,19,62 O=CN(c1ccccc1)c1ccccc1,Formamide N N-diphenyl-,DSSTox2DMolFile,3.812,607-00-1,32.116722,1,1,0,0,1,0,12,0,26,0,1,15,12,36.051968,1.3866142,0,0,13,0,0,11,0,1,1,0,0,1.9028792,-2.3231726,-0.64498842,0.694727,2.2459745,-2.2711413,-0.53807992,0.79482788,2.4127908,-1.9499289,-0.49196157,0.85431087,2.6148946,14.963277,3,0.1875,12,27,1,16,0,3,0.1875,14,0,10.510225,8.206315,7.350853,8.9328747,7.4150147,4.7624822,3.8213673,5.6329932,0,0,0.73029578,8,0,-0.80485803,-0.38429675,0.07547386,2.2579195,-0.95035768,-0.26386139,0.16188844,2.4222097,-0.40418866,-0.21605732,0.19305076,2.5832012,1.7869736,3.8490841,3.8490841,3.7272141,3.7272141,-3.7002978,0,7.5413499,6.0729785,0,14,14,1,0,11.484375,5.915,2.9822485,7.2591925,3.6012015,1.7601017,1.7427876,2,0,1,0,3.0250001,-3.2011199,6.150701,0,1,12,1,2,2,0,0,0,0.53197831,-0.53197831,0.60422587,0.50869799,158.08495,13.399102,0,0,0,0,26.549486,0,0,0,0,0,13.566921,0,0.81041437,0.064115748,0.064115748,0.18958564,0.93588424,0.12546989,171.48405,13.566921,13.566921,40.116405,198.03354,26.549486,0.5,1,0,0,0,0,1,0,0,0,1,0,211.60045,0,0,0,211.60045,0,4,0,2,0,0,0.86666667,2.9811001,3.1243138,0,43.578609,0,0,0,0,176.43184,0,5.513495,6.1086998,23.862217,0,3.1243138,0,5.513495,176.43184,0,19.716393,20.309999,0.59002918,5,2.7413402,7.5227513,211.60045,254.89534,13.566921,0,0,0,171.48405,26.549486,13.566921,197.237,364,20,72 O=C(OCC)C(C(=O)OCC)Cc1ccccc1,Propanedioic acid (phenylmethyl)- diethyl ester,DSSTox2DMolFile,4.664,607-81-8,39.850273,1,0,0,1,2,0,6,0,36,0,2,18,12,49.75568,1.3821023,0,0,14,0,0,18,0,0,4,0,0,2.5234241,-2.476239,-0.52119744,0.53790045,2.5728631,-2.567795,-0.44341555,0.5763514,2.4931924,-2.2534449,-0.38231084,0.67548519,2.7845531,25.425726,6,0.33333334,6,36,2,18,3,8,0.44444445,28,0,13.380469,10.718415,9.0854216,9.9662552,8.68507,6.0578961,4.6640491,5.7138734,0,0,0.78730017,9,0,-0.76679379,-0.38605899,0.049427811,2.4467282,-0.87365973,-0.26794168,0.086718023,2.4576416,-0.51516789,-0.19215418,0.15304253,2.6835847,4.5445652,7.1526823,7.1526823,2.5889673,2.6080494,-3.1395905,0,4.9755769,6.9007082,-0.28141552,7.4071298,14,1.8221843,0.1976205,16.055555,8.9917355,5.6804733,12.515496,6.8981147,4.3065071,4.7962961,4,0,1,0,2.3310001,-2.64715,7.0088625,0,1,6,1,1,6,0,0,0,1.1596363,-1.1596363,0.2426158,0.2595475,74.625397,0,0,46.325489,0,29.416998,0,81.251015,0,0,0,0,27.133842,5.0075121,0.76661247,0.42990696,0.12185822,0.23338753,0.57009304,0.11152931,202.20189,113.39236,32.141354,61.558353,150.36787,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,263.76025,0,0,0,263.76025,0,5,0,1,0,0,0.72222221,1.97147,0,15.490929,69.724205,41.852516,7.5963712,18.868406,0,88.215919,0,66.652031,6.6901999,69.724205,0,4.4107962,3.185575,0,107.08433,57.343445,66.652031,52.599998,0.50325835,5.1699252,2.9927797,8.0640326,263.76025,294.86847,27.133842,0,0,0,202.20189,34.424511,27.133842,250.29399,636,23,80 Brc1c(Br)c(Br)c(O)c(Br)c1Br,Phenol pentabromo-,DSSTox2DMolFile,6.7199998,608-71-9,27.278793,0,0,2,2,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,5,6,0,0,1,0,0,1,0,0,2.8055034,-2.1064038,-0.68782002,0.65803391,2.1581099,-1.8707073,-0.073511131,1.3053799,2.4726436,-1.7568182,0.0063166036,1.4136512,2.5473797,7.5432072,0,0,6,13,0,12,1,0,0,7,0,9.4641018,13.267018,3,3.4641016,5.4641018,6.6335092,1.5,2,0,0,1.7542979,5,0,-0.74976039,-0.40912825,0.00802314,1.8896464,-0.76158881,-0.042879086,0.81262511,2.2517109,-0.42681652,0.17921253,0.86233842,2.3256152,2.2077401,2.0303354,0,5.6694741,5.8466802,-5.6621823,0,3.7922311,5.9060688,-0.53579092,6.9377184,14,1.9948782,0.45750886,10.083333,3.3950617,1.5625,20.921522,7.4967351,3.6194925,13.070259,1,1,1,1,5.5760002,-6.4748802,6.3111749,0,1,6,0,1,0,2,0,0,0.42521611,-0.42521611,0.3389456,0.44420233,6.7566237,4.5044155,8.458519,0,0,0,0,218.12425,0,0,13.566921,0,0,0,1,0.92156434,0,0,0.07843563,0,251.41072,231.69116,0,0,19.719559,0,0.2,0.25,0,0,0,0,1,0,0,0,1,0,251.41072,0,0,0,251.41072,0,4,0,1,0,0,0,5.2047,25.385227,0,0,0,0,15.275522,0,0,0,235.0139,6.6606798,0,25.385227,15.275522,5.2434282,0,0,0,229.77046,20.23,0.65002245,4.5849624,2.1339197,6.9102907,251.41072,277.93741,0,0,0,0,237.84381,0,13.566921,488.59299,174,21,60 Clc1c(Cl)c(Cl)cc(Cl)c1Cl,Benzene pentachloro-,DSSTox2DMolFile,5.9130001,608-93-5,22.126793,0,0,1,1,0,0,6,0,12,0,0,11,11,15.900134,1.3250113,0,0,6,5,0,1,0,0,0,0,0,2.6751878,-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 Ic1c(O)c(I)cc(I)c1,Phenol 2 4 6-triiodo-,DSSTox2DMolFile,5.5910001,609-23-4,29.412378,0,0,2,2,1,0,6,0,13,1,2,10,9,23.086166,1.775859,0,0,6,0,0,3,3,0,1,0,0,2.5427721,-2.1283841,-0.66382462,0.68330204,2.1342602,-1.9750575,-0.36426529,1.067178,2.3547621,-1.7704778,-0.14543517,1.3161268,2.603724,14.049621,0,0,6,13,0,10,1,0,0,7,0,7.7236147,11.208302,3.1547005,3.7236147,4.6090608,5.6815014,1.6547005,2.2996597,0,0,2.0853581,5,0,-0.75176781,-0.39602834,0.050291985,1.8710387,-0.76172942,-0.20457704,0.52930087,2.1270115,-0.42677221,-0.052453268,0.7370007,2.4001622,1.6297075,1.8958333,0.28833276,4.5219889,4.5250373,-5.1377001,0,3.8723025,6.2662978,-0.010368601,8.9797535,14,1.0593849,0.0062136636,8.1000004,2.9387755,1.75,16.100479,6.2847228,3.9673145,10.118705,1,1,1,0,5.2379999,-3.9974899,6.7669263,0,1,6,1,1,0,1,0,0,0.31225175,-0.31225175,0.45307395,0.6054706,34.657082,6.0801878,8.458519,0,0,0,0,140.97005,0,0,13.566921,0,0,0,1,0.75852782,0,0,0.24147217,0,203.73276,154.53696,0,0,49.195789,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,203.73276,0,0,0,203.73276,0,3,0,1,0,0,0,3.2060001,25.385227,0,4.978929,0,0,0,0,35.286369,0,175.58945,6.6257801,0,25.385227,4.978929,5.2434282,0,35.286369,0,170.34602,20.23,0.72192812,4.321928,2.0634208,6.3502398,203.73276,224.79449,0,0,0,0,190.16583,0,13.566921,471.80099,110,13,48 O=[N+]([O-])c1c([N+](=O)[O-])ccc(C)c1,Benzene 4-methyl-1 2-dinitro-,DSSTox2DMolFile,5.0840001,610-39-9,21.728758,1,1,0,0,0,0,6,0,19,0,0,13,9,35.549362,1.8710191,0,0,7,0,0,6,0,2,4,0,0,2.6438777,-2.2447348,-0.25814626,0.39908069,2.3467839,-2.1338036,-0.10794783,0.51697004,2.4367537,-1.9999262,-0.046865404,0.60312825,2.5533249,9.0712423,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,6.7594709,4.2320509,4.8533711,6.0197444,3.4155443,2.2380338,3.0436769,0,0,0.9601354,6,0,-0.74731493,-0.41814625,0.023876064,2.1901088,-0.81512862,-0.1265,0.11963893,2.2803829,-0.49265829,-0.083898857,0.1767,2.3979244,5.5774026,3.0313613,3.0313613,2.6469302,2.6469302,-2.9579556,0,5.4393501,4.4461412,0,14,14,1,0,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,6,0,1,0,2.109,-3.43926,4.2426376,1,1,6,1,1,2,0,0,0,1.0478488,-1.0478488,0.3397052,0.24634269,45.216946,39.673058,0,0,0,0,13.399102,2.2085397,0,0,0,0,67.862099,0,0.51733589,0.41619593,0.40307793,0.48266408,0.58380407,0.079586141,87.098541,70.070633,67.862099,81.2612,98.289101,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,168.35974,0,0,0,168.35974,0,3,1,1,0,0,0,1.81142,0,14.171232,0,101.87002,3.185575,0,0,52.929554,0,38.839512,4.4487801,14.171232,0,101.87002,3.185575,5.513495,52.929554,0,33.326015,91.639999,0.6193822,4.7004399,2.410059,7.1254349,168.35974,183.39809,0,0,0,0,100.49764,67.862099,0,182.13499,234,18,62 O=Cc1c(OC)cc(OC)cc1,Benzaldehyde 2 4-dimethoxy-,DSSTox2DMolFile,3.9170001,613-45-6,24.913931,1,1,0,0,3,0,6,0,22,0,3,12,8,31.604002,1.4365456,0,0,9,0,0,10,0,0,3,0,0,2.4477258,-2.2845914,-0.55691755,0.44901094,2.2524698,-2.2735755,-0.50823617,0.56844777,2.4034467,-1.999179,-0.32485619,0.66249418,2.5481668,15.72207,3,0.25,6,22,1,12,1,3,0.25,15,0,8.9746914,7.0341458,5.809401,6.5604777,5.8123918,3.4871562,2.0267091,2.8745749,0,0,0.79987466,7,0,-0.7916311,-0.44705051,-0.05851464,2.1309948,-0.8903054,-0.33855534,0.10823815,2.2759731,-0.4870587,-0.19606553,0.11465522,2.4132864,3.3941216,5.0644727,5.0644727,1.7287384,1.7287384,-1.934826,0,4.3755994,4.5379539,0,14,14,1,0,10.083333,4.8888888,2.4930749,7.4624853,3.5079942,1.7456119,2.1815295,3,0,1,0,1.78,-1.49175,4.5997314,0,1,6,1,1,3,0,0,0,0.93820876,-0.93820876,0.25166205,0.34919614,47.425484,19.125578,0,71.316856,22.058474,0,0,0,0,0,0,0,13.566921,5.0075121,0.77236575,0.10405797,0.10405797,0.22763428,0.89594203,0.12357631,137.86792,18.574432,18.574432,40.632908,159.92639,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,178.50082,0,0,0,178.50082,0,4,1,1,0,0,0.83333331,1.5163,21.999775,0,20.14522,0,27.047791,70.767738,0,52.929554,0,10.486856,4.49335,23.862217,21.999775,0,13.672431,0,52.929554,0,90.912956,35.529999,0.65002245,4.5849624,2.5133512,6.8640714,178.50082,195.15057,18.574432,0,0,0,137.86792,22.058474,18.574432,166.17599,198,16,54 O=C(Nc1c(O)cccc1)C,Acetamide N-(2-hydroxyphenyl)-,DSSTox2DMolFile,3.661,614-80-2,22.785137,1,1,0,0,2,0,6,0,20,2,4,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.3308904,-2.2995541,-0.56754947,0.56511343,2.2847261,-2.3468797,-0.52448839,0.61615354,2.4047503,-1.9843224,-0.38614625,0.71974707,2.5954592,11.456863,1,0.090909094,6,20,1,11,1,2,0.18181819,13,0,8.2675848,6.1648631,4.809401,5.5604777,5.1983771,3.2550812,2.3273504,3.2271802,0,0,0.81296527,6,0,-0.80615336,-0.43988222,0.073704936,2.0814528,-0.99742293,-0.29533991,0.11385294,2.2339246,-0.46830952,-0.22045088,0.1992735,2.3809087,2.7618198,7.0504947,2.4868014,1.1030571,1.1019714,-1.4971993,0,4.460299,4.2467747,-0.0078454548,9.1019611,14,1.0469152,0.0046956269,9.090909,4.1326532,2.8444445,6.1692924,2.6813617,1.771875,1.5038276,3,2,1,0,0.88700002,-1.23238,4.2344565,0,1,6,1,1,1,0,0,0,0.66807771,-0.66807771,0.38360545,0.40441498,63.233978,29.408449,15.158071,0,0,12.949531,0,0,0,0,13.566921,5.6825762,13.566921,0,0.79032511,0.21369523,0.12534963,0.20967489,0.78630477,0.084325261,121.36742,32.816418,19.249496,32.199028,120.75003,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,153.56645,0,0,0,153.56645,0,3,0,1,0,0,0.090909094,1.3506,25.385227,23.269535,23.862217,0,0,0,0,70.572739,0,41.326191,4.2410498,23.862217,25.385227,0,5.2434282,20.767498,70.572739,5.2587838,33.326015,49.330002,0.68403846,4.4594316,2.4257765,6.599061,153.56645,174.7836,13.566921,0,0,5.6825762,107.8005,12.949531,32.816418,151.16499,158,12,50 O=[N+]([O-])c1c(C)cc(C)c([N+](=O)[O-])c1,Benzene 1 5-dimethyl-2 4-dinitro- (9CI),DougDB3DMolFile,4.395,616-72-8,24.822344,1,1,0,0,0,0,6,0,22,0,0,14,10,40.107494,1.823068,0,0,8,0,0,8,0,2,4,0,0,2.6860769,-2.2844675,-0.25832009,0.32730106,2.3847101,-2.1891024,-0.11244993,0.43604624,2.48543,-2.054435,-0.056435626,0.50254655,2.6086786,11.257656,2,0.14285715,6,22,2,14,1,2,0.14285715,14,0,10.878315,7.6821208,5.1547008,5.7236147,6.430428,3.8322108,2.6547005,3.4543605,0,0,0.93152148,6,0,-0.72101593,-0.41832009,-0.02802187,2.2885292,-0.81292444,-0.13892683,0.075687885,2.3847308,-0.49544111,-0.089690179,0.1767,2.5062559,5.7203746,3.7003472,3.7003472,2.433188,2.433188,-2.9757643,0,5.4353895,4.8999953,0,14,14,1,0,12.071428,4.6799998,2.75,8.5202646,3.2049928,1.8399546,1.9505275,6,0,1,0,2.4419999,-3.2862799,4.7097764,1,1,6,1,1,2,0,0,0,1.0332152,-1.0332152,0.28074026,0.25,79.042473,8.0560684,15.808495,0,0,13.399102,0,0,0,0,0,0,67.862099,0,0.55876648,0.36847883,0.36847883,0.44123352,0.63152117,0.072754689,102.90704,67.862099,67.862099,81.2612,116.30614,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,184.16823,0,0,0,184.16823,0,3,1,1,0,0,0,2.1198399,0,14.171232,0,101.87002,6.37115,0,0,35.286369,0,72.165527,4.9224801,14.171232,0,101.87002,6.37115,5.513495,35.286369,0,66.652031,91.639999,0.59167278,4.8073549,2.5049582,7.3390279,184.16823,201.92557,0,0,0,0,116.30614,67.862099,0,196.162,287,21,68 O=[N+]([O-])c1c(O)cc(C)c([N+](=O)[O-])c1,m-Cresol 4 6-dinitro-,DougDB3DMolFile,4.7919998,616-73-9,22.530758,1,1,0,0,1,0,6,0,20,1,2,14,9,37.667664,1.8833832,0,0,7,0,0,6,0,2,5,0,0,2.6860769,-2.2307603,-0.35910052,0.46123484,2.3592625,-2.1359301,-0.22469354,0.50689787,2.4772916,-2.0097272,-0.1227484,0.66529769,2.5686221,9.0712423,2,0.14285715,6,20,2,14,1,2,0.14285715,12,0,10.878315,7.1293344,4.1547008,4.7236147,6.430428,3.5558176,2.1547005,2.8770101,0,0,1.0084387,6,0,-0.73709786,-0.41829941,0.037604775,2.2224498,-0.81304431,-0.18741453,0.083198227,2.3341856,-0.49517119,-0.12551442,0.23538955,2.4309299,6.37883,5.3356066,2.9419687,1.9414972,1.8079672,-2.5102961,0,5.6409168,4.6533027,-0.98145074,5.2764587,14,1.0967356,2.3771021,12.071428,4.6799998,2.75,8.5202646,3.2049928,1.8399546,1.9505275,7,1,1,0,1.836,-2.76386,4.3550324,1,1,6,1,1,2,0,0,0,1.216572,-1.216572,0.2622174,0.212321,47.425484,8.0560684,0,24.267014,0,6.6995511,6.6995511,0,0,0,13.566921,0,67.862099,0,0.53452432,0.46643695,0.3887237,0.46547568,0.53356302,0.076751955,93.315483,81.429016,67.862099,81.2612,93.147667,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,174.57669,0,0,0,174.57669,0,3,1,1,0,0,0,1.51702,25.385227,14.171232,0,101.87002,3.185575,0,0,35.286369,0,44.082939,4.6152601,14.171232,25.385227,101.87002,8.4290028,5.513495,35.286369,0,33.326015,111.87,0.59167278,4.8073549,2.5049582,7.3390279,174.57669,190.47861,0,0,0,0,93.147667,67.862099,13.566921,198.134,287,21,68 O=[N+]([O-])c1c(N)ccc(OCC)c1,Benzenamine 4-ethoxy-2-nitro-,DSSTox2DMolFile,3.846,616-86-4,25.35393,1,1,0,0,1,0,6,0,23,1,2,13,9,40.067757,1.7420764,0,0,8,0,0,10,0,2,3,0,0,2.4570875,-2.3879499,-0.43360496,0.43700236,2.360944,-2.4004366,-0.34095988,0.56885326,2.4428442,-2.1488667,-0.23593502,0.63121468,2.6032319,13.44407,3,0.23076923,6,23,1,13,2,3,0.23076923,16,0,9.8449354,7.1884665,4.9391575,5.5604777,6.1470656,3.8153703,2.4451406,3.1734333,0,0,0.87990779,7,0,-0.79504973,-0.4126316,-0.011652397,2.1908875,-1.3342627,-0.24180418,0.12094227,2.31935,-0.51377261,-0.15813881,0.162453,2.4421718,4.7534795,6.312315,2.8794277,1.2790003,1.2790003,-1.9466166,0,4.679203,4.7881951,0,14,14,1,0,11.076923,5.0242214,3,7.9478402,3.4940579,2.0312612,2.1361704,5,2,1,0,1.501,-2.2735801,4.6767888,1,1,6,1,1,3,0,0,0,0.9407084,-0.9407084,0.3217836,0.35098639,61.02544,4.0280342,53.02504,0,0,0,6.6995511,0,17.742489,0,0,0,33.931049,2.503756,0.75896585,0.30274194,0.20359717,0.24103417,0.69725806,0.037436996,135.821,54.177296,36.434803,43.134354,124.77806,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,178.95535,0,0,0,178.95535,0,4,1,1,0,0,0.15384616,1.5757,43.897076,7.0856161,0,71.861267,0,0,0,52.929554,0,44.082939,4.8677802,7.0856161,10.999887,50.935009,5.2434282,5.513495,85.826744,20.926258,33.326015,81.07,0.6193822,4.7004399,2.6280141,7.0944915,178.95535,195.58754,2.503756,0,0,17.742489,124.77806,33.931049,20.246246,182.179,250,17,60 O=[N+]([O-])c1cc([N+](=O)[O-])cc(N)c1,Benzenamine 3 5-dinitro- (9CI),DougDB3DMolFile,3.934,618-87-1,20.401964,1,1,0,0,0,0,6,0,18,1,1,13,8,35.184345,1.9546859,0,0,6,0,0,5,0,3,4,0,0,2.5586171,-2.1724281,-0.52959663,0.44352505,2.2982867,-2.3258791,-0.30755565,0.55613577,2.3962579,-1.9143356,-0.22341654,0.66048968,2.521009,7.3180351,2,0.15384616,6,18,2,13,0,2,0.15384616,10,0,10.008072,6.3368216,3.2320509,3.8533711,6.0029078,3.1982362,1.7320508,2.4494898,0,0,1.019224,6,0,-0.80713183,-0.44757599,0.07648848,2.1364112,-1.3343136,-0.2216609,0.15988292,2.2343349,-0.49550107,-0.14783321,0.29175663,2.3603899,6.6234279,5.8684511,2.6508994,1.2315385,1.2315385,-2.143784,0,5.6804237,4.3560557,0,14,14,1,0,11.076923,4.4814816,3,7.234879,2.8100429,1.8162252,1.5638707,7,2,1,0,1.215,-2.6862199,4.0240669,1,1,6,1,1,2,0,0,0,1.1331624,-1.1331624,0.26055333,0.22794187,0,46.372608,0,15.808495,0,13.399102,0,0,17.742489,0,0,0,67.862099,0,0.49585071,0.53109592,0.42102048,0.50414932,0.46890408,0.083128825,79.923592,85.604584,67.862099,81.2612,75.580208,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,161.18478,0,0,0,161.18478,0,4,1,1,0,0,0,1.0852,32.897186,14.171232,0,101.87002,0,0,0,52.929554,0,8.2702427,4.4163198,14.171232,0,101.87002,0,8.2702427,85.826744,0,0,117.66,0.6193822,4.7004399,2.4780464,7.1144409,161.18478,174.72409,0,0,0,17.742489,75.580208,67.862099,17.742489,183.123,240,17,62 O=[N+]([O-])c1c(C)cc([N+](=O)[O-])cc1,Benzene 2-methyl-1 4-dinitro-,DSSTox2DMolFile,5.1459999,619-15-8,21.728758,1,1,0,0,0,0,6,0,19,0,0,13,9,35.549362,1.8710191,0,0,7,0,0,6,0,2,4,0,0,2.4993904,-2.2249432,-0.30630761,0.40025532,2.3419163,-2.1399615,-0.18748912,0.51378924,2.4424167,-2.0066011,-0.10831826,0.59753287,2.5600197,9.0712423,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,6.7594709,4.2320509,4.8533711,6.0197444,3.4155443,2.2380338,3.0436769,0,0,0.9601354,7,0,-0.71027803,-0.41832948,-0.01441819,2.1855083,-0.81053221,-0.18361413,0.094977096,2.2828422,-0.49535924,-0.11713655,0.1767,2.4016371,5.7476525,3.7632718,3.7632718,2.1328216,2.1328216,-2.6935501,0,5.4383607,4.4460087,0,14,14,1,0,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,6,0,1,0,2.109,-3.1258099,4.2426376,1,1,6,1,1,2,0,0,0,1.0332073,-1.0332073,0.27886307,0.25000396,29.408449,57.69009,0,0,0,13.399102,0,0,0,0,0,0,67.862099,0,0.51733589,0.40307793,0.40307793,0.48266408,0.59692204,0.079586141,87.098541,67.862099,67.862099,81.2612,100.49764,13.399102,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,168.35974,0,0,0,168.35974,0,4,0,1,0,0,0,1.81142,0,14.171232,0,101.87002,3.185575,0,0,52.929554,0,38.839512,4.4487801,14.171232,0,101.87002,3.185575,5.513495,52.929554,0,33.326015,91.639999,0.6193822,4.7004399,2.6036398,7.0908866,168.35974,183.39809,0,0,0,0,100.49764,67.862099,0,182.13499,246,18,62 O=[N+]([O-])c1cc(C#N)ccc1,Benzonitrile 3-nitro-,DougDB3DMolFile,3.391,619-24-9,18.791172,1,1,0,0,1,0,6,0,15,0,1,11,7,26.951874,1.7967917,0,0,7,0,0,4,0,2,2,0,0,2.377219,-2.1006839,-0.63775343,0.69446445,2.2109399,-2.0145557,-0.55181634,0.76926255,2.316628,-1.8522408,-0.46260464,0.87005126,2.4548063,6.2888279,1,0.090909094,6,15,1,11,0,2,0.18181819,7,1,8.2675848,5.5203247,3.809401,4.6902347,5.236382,2.8837292,2.0713673,3.0412414,0,0,0.86592633,6,0,-0.71123195,-0.45369485,0.12885918,1.9944527,-0.80914658,-0.30006915,0.20478438,2.1005726,-0.49113673,-0.20624532,0.27860796,2.2450082,4.6490912,3.0389223,3.0389223,2.0042818,2.0042818,-2.4958262,0,5.519413,3.9268672,0,14,14,1,0,9.090909,4.1326532,2.5,5.4815207,2.3468571,1.344,1.169486,4,0,1,0,1.538,-2.5260401,3.8797235,1,1,6,1,1,2,0,0,0,0.70742297,-0.70742297,0.4081158,0.36512446,31.616989,37.853561,20.299505,0,0,6.6995511,0,0,0,0,17.742489,0,33.931049,0,0.72573417,0.34880814,0.22904231,0.2742658,0.65119183,0.045223497,107.51255,51.673538,33.931049,40.6306,96.469612,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,3,1,1,0,0,0,1.466484,0,7.0856161,0,98.596107,3.185575,0,0,70.572739,0,2.7567475,3.7811401,7.0856161,31.059357,50.935009,19.787321,2.7567475,70.572739,0,0,69.610001,0.68403846,4.4594316,2.4086046,6.6027679,148.14314,166.39868,17.742489,0,0,0,76.170105,54.230553,17.742489,148.121,156,13,50 O=[N+]([O-])c1ccc(C(=O)OC)cc1,Benzoic acid 4-nitro- methyl ester,DSSTox2DMolFile,3.885,619-50-1,23.055552,1,1,0,0,1,0,6,0,20,0,1,13,8,34.787079,1.7393539,0,0,8,0,0,7,0,1,4,0,0,2.3297555,-2.2026122,-0.5068565,0.49674344,2.2646077,-2.2536795,-0.34755325,0.60824978,2.3294747,-1.9538314,-0.3154588,0.6817739,2.5214138,11.782449,2,0.15384616,6,20,2,13,1,3,0.23076923,12,0,9.8449354,6.8896079,4.809401,5.5604777,6.1470656,3.476619,2.0713673,2.9663265,0,0,0.90289325,8,0,-0.74578094,-0.41834369,0.023424421,2.1101711,-0.83118737,-0.24188806,0.11729071,2.1822259,-0.49128115,-0.18706541,0.18760051,2.3592901,5.2579813,4.9655938,4.9655938,1.8781346,1.8781346,-2.3951731,0,5.4022059,4.5636086,0,14,14,1,0,11.076923,5.0242214,3,7.6699615,3.3598418,1.9471538,1.9822968,5,0,1,0,1.7819999,-2.5568399,4.4775801,1,1,6,1,1,2,0,0,0,1.0710663,-1.0710663,0.27619186,0.27571613,31.616989,37.853561,0,35.658428,0,21.408051,0,0,0,0,0,0,50.001724,0,0.59550089,0.2832337,0.2832337,0.40449914,0.7167663,0.12126544,105.12898,50.001724,50.001724,71.409775,126.53703,21.408051,0.5,1,0,0,0,0,1,0,0,0,1,0,176.53876,0,0,0,176.53876,0,4,0,1,0,0,0.15384616,1.3814,0,14.83108,10.999887,50.935009,27.047791,35.383869,0,70.572739,0,2.7567475,4.4435902,41.94772,0,50.935009,3.185575,2.7567475,70.572739,7.7454643,35.383869,72.120003,0.6193822,4.7004399,2.7601488,7.0643129,176.53876,192.81459,13.566921,0,0,0,111.82853,51.143303,13.566921,181.147,262,17,60 O=[N+]([O-])c1ccc(C#N)cc1,Benzonitrile 4-nitro-,DougDB3DMolFile,3.783,619-72-7,18.791172,1,1,0,0,1,0,6,0,15,0,1,11,7,26.951874,1.7967917,0,0,7,0,0,4,0,2,2,0,0,2.2860181,-2.1000454,-0.65377498,0.71420908,2.2079766,-2.0139608,-0.56330597,0.78456998,2.3167837,-1.8525099,-0.47494844,0.88515908,2.454129,6.2888279,1,0.090909094,6,15,1,11,0,2,0.18181819,7,1,8.2675848,5.5203247,3.809401,4.6902347,5.236382,2.8837292,2.0713673,3.0412414,0,0,0.86592633,7,0,-0.69055718,-0.44367859,0.12112293,1.9916338,-0.80913174,-0.2988084,0.19972485,2.0995266,-0.49108559,-0.21529165,0.26977986,2.243278,4.6708169,3.1514852,3.1514852,1.9670188,1.9670188,-2.4713368,0,5.5216937,3.9271734,0,14,14,1,0,9.090909,4.1326532,2.5,5.4815207,2.3468571,1.344,1.169486,4,0,1,0,1.501,-2.5260401,3.8797235,1,1,6,1,1,2,0,0,0,0.70742589,-0.70742589,0.40721601,0.36512324,31.616989,37.853561,20.299505,0,0,6.6995511,0,0,0,0,17.742489,0,33.931049,0,0.72573417,0.34880814,0.22904231,0.2742658,0.65119183,0.045223497,107.51255,51.673538,33.931049,40.6306,96.469612,6.6995511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,148.14314,0,0,0,148.14314,0,4,1,1,0,0,1,1.466484,0,7.0856161,0,98.596107,3.185575,0,0,70.572739,0,2.7567475,3.7811401,7.0856161,31.059357,50.935009,19.787321,2.7567475,70.572739,0,0,69.610001,0.68403846,4.4594316,2.5410447,6.5738969,148.14314,166.39868,17.742489,0,0,0,76.170105,54.230553,17.742489,148.121,162,13,50 O=[N+]([O-])c1ccc(Oc2ccccc2)cc1,Ether p-nitrophenyl phenyl (8CI),DSSTox2DMolFile,4.9099998,620-88-2,30.627136,0,0,1,1,0,0,12,0,25,0,0,16,13,39.792641,1.5917057,0,0,12,0,0,9,0,1,3,0,0,1.6929849,-2.2128046,-0.64360768,0.70236534,2.2288342,-2.0406253,-0.53807992,0.80591482,2.4145677,-1.9079949,-0.49986199,0.85431087,2.5057032,13.010863,3,0.17647059,12,26,1,17,0,3,0.17647059,13,0,11.380469,8.3681107,6.6961522,8.0960121,7.7540202,4.7290545,3.7320509,5.4494896,0,0,0.81848854,10,0,-0.75908607,-0.41832957,0.082197174,2.1983099,-0.80907655,-0.26386139,0.16445385,2.3841305,-0.49116433,-0.21605732,0.19305076,2.4764793,3.6306784,4.1941991,4.1941991,3.4399064,3.4399064,-3.7541428,0,7.687541,5.9984159,0,14,14,1,0,12.456747,6.0743804,3.7692308,8.3726683,3.96275,2.4040694,2.0736744,4,0,1,0,3.451,-3.9578199,5.9735589,1,1,12,1,2,3,0,0,0,0.8233763,-0.8233763,0.34998035,0.37258911,110.65946,44.103542,8.458519,0,0,6.6995511,0,0,0,0,0,0,33.931049,2.503756,0.79097104,0.17656295,0.17656295,0.20902896,0.82343704,0.032466006,163.22153,36.434803,36.434803,43.134354,169.92108,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,206.35588,0,0,0,206.35588,0,5,1,2,0,0,1,3.3871,10.999887,7.0856161,0,50.935009,0,0,0,158.78867,0,13.243604,5.9612398,7.0856161,10.999887,50.935009,10.486856,2.7567475,158.78867,0,0,55.049999,0.56510133,5.0874629,3.1064167,7.6536751,206.35588,251.84958,0,0,0,0,169.92108,36.434803,0,215.20799,489,20,78 [SH0](=O)(Cc1ccccc1)Cc1ccccc1,Benzyl sulfoxide (6CI 8CI),DSSTox2DMolFile,3.4590001,621-08-9,37.677101,0,0,1,2,1,0,12,0,30,0,1,16,14,40.60078,1.3533593,0,0,14,0,0,14,0,0,1,0,1,1.6470648,-2.4232731,-0.64858305,0.62686527,2.477061,-2.3208818,-0.53807992,0.73089314,2.5722024,-2.1095557,-0.48407355,0.85431087,2.8009658,19.682898,4,0.23529412,12,31,0,17,4,4,0.23529412,19,0,11.217332,9.8207092,8.1877165,9.6399822,7.8433366,6.7605247,4.5284739,6.4494896,0,0,0.76638925,10,0,-0.87535018,-0.3889353,0.06607496,2.3502645,-0.69796646,-0.26386139,0.14734405,2.4810574,-0.44577187,-0.193077,0.19305076,2.652271,2.8349836,5.7881684,5.7881684,2.794522,2.794522,-3.488277,0.85890299,6.1299052,6.8269725,0,14,14,1,0,12.456747,6.6666665,4.4236112,10.045656,5.2928882,3.4709663,3.3231585,1,0,1,0,2.4330001,-3.3869901,7.0237989,0,1,12,1,2,4,0,0,0,0.62310261,-0.62310261,0.44015792,0.98877215,67.651054,0,0,0,0,35.569111,0,107.98768,0,0,0,0,0,16.008261,0.77300298,0.54571807,0.070453905,0.226997,0.45428193,0.15654309,175.63873,123.99594,16.008261,51.577374,103.22017,35.569111,0.5,1,0,0,0,0,1,0,0,0,1,0,227.21611,0,0,0,227.21611,0,5,0,2,0,0,1,3.6682999,0,24.085844,19.549404,0,6.37115,0,0,176.43184,0,34.467129,6.8844399,24.085844,0,0,6.37115,0,210.89897,0,19.549404,36.279999,0.56510133,5.0874629,3.0991461,7.6642308,227.21611,282.12686,16.008261,0,0,0,198.07114,13.136708,16.008261,230.33099,495,18,76 O=C(Nc1cc(O)ccc1)C,Acetamide N-(3-hydroxyphenyl)-,DSSTox2DMolFile,2.1259999,621-42-1,22.785137,1,1,0,0,2,0,6,0,20,2,4,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2611735,-2.2997715,-0.5849638,0.58662945,2.2797334,-2.3486488,-0.54186928,0.62245375,2.3906043,-1.9825575,-0.41211236,0.74372858,2.5916085,11.456863,1,0.090909094,6,20,1,11,1,2,0.18181819,13,0,8.2675848,6.1648631,4.809401,5.5604777,5.1815405,3.2490981,2.3213673,3.2103434,0,0,0.81296527,6,0,-0.81333911,-0.45680034,0.07703492,2.0753174,-0.9973802,-0.35098633,0.11358592,2.2258244,-0.46826476,-0.22712958,0.20625925,2.375982,2.7707667,7.0092673,2.5991936,1.1143605,1.1141443,-1.4901084,0,4.4684296,4.2478662,-0.0025003375,9.600914,14,1.0176312,0.0014924797,9.090909,4.1326532,3.2653062,6.1692924,2.6813617,2.0340402,1.5038276,3,2,1,0,0.926,-1.23238,4.2307181,0,1,6,1,1,1,0,0,0,0.67164946,-0.67164946,0.38147646,0.40226558,63.233978,36.108002,8.458519,0,0,12.949531,0,0,0,0,13.566921,5.6825762,13.566921,0,0.79032511,0.21369523,0.12534963,0.20967489,0.78630477,0.084325261,121.36742,32.816418,19.249496,32.199028,120.75003,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,153.56645,0,0,0,153.56645,0,3,0,1,0,0,0.72727275,1.3506,25.385227,23.269535,23.862217,0,0,0,0,70.572739,0,41.326191,4.2410498,23.862217,25.385227,0,5.2434282,20.767498,70.572739,5.2587838,33.326015,49.330002,0.68403846,4.4594316,2.4822767,6.5867591,153.56645,174.7836,13.566921,0,0,5.6825762,107.8005,12.949531,32.816418,151.16499,162,11,50 ClCc1ccc(CCl)cc1,p-Xylene alpha alpha'-dichloro-,DSSTox2DMolFile,6.652,623-25-6,23.774343,0,0,1,1,0,0,6,0,18,0,0,10,10,25.058651,1.3921472,0,0,8,2,0,8,0,0,0,0,0,2.2137659,-2.3066196,-0.26504812,0.26464915,2.2849073,-2.1138966,-0.097359963,0.61574656,2.4920139,-1.9997439,-0.096153997,0.58774495,2.597986,9.5856562,2,0.2,6,18,0,10,2,2,0.2,12,0,7.3973413,6.9914017,4.7236147,5.3973413,4.8637033,4.1320415,2.5284741,3.4494898,0,0,0.8976562,7,0,-0.75119126,-0.29242072,-0.048168737,2.0793033,-0.56187445,-0.14419116,0.29169068,2.2811427,-0.44430113,-0.10821911,0.25505397,2.388799,0.69985729,2.3645701,2.3645701,3.2785754,3.2785754,-2.9474061,0,3.0649533,4.3463778,0,14,14,1,0,8.1000004,4,2.2857144,8.4487906,4.193357,2.4060826,3.5428793,0,0,1,0,3.358,-2.86256,4.6238246,1,1,6,1,1,2,0,0,0,0.24223474,-0.24223474,0.5,0.44804078,0,0,36.239403,0,0,0,0,67.651054,0,59.163895,0,0,0,0,1,0.7777465,0,0,0.22225352,0,163.05435,126.81495,0,0,36.239403,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.05435,0,0,0,163.05435,0,4,1,1,0,0,0,3.697,0,0,0,0,6.37115,0,0,70.572739,0,116.66416,4.5966001,0,0,0,6.37115,0,108.93961,0,78.297287,0,0.72192812,4.321928,2.4572477,6.2873545,163.05435,186.03336,0,0,0,0,163.05435,0,0,175.058,125,11,44 O=C(OCC)/C=C/C(=O)OCC,2-Butenedioic acid (E)- diethyl ester (9CI),DSSTox2DMolFile,4.5830002,623-91-6,25.289516,1,0,0,1,2,0,0,0,24,0,2,12,6,35.01955,1.4591479,0,0,8,0,0,12,0,0,4,0,0,3.2985995,-2.3760335,-0.33061209,0.22135444,2.3715482,-2.3995001,-0.21530358,0.27320921,2.3705761,-2.1491487,-0.096368298,0.30289939,2.6017687,18.866484,4,0.36363637,0,23,3,11,2,6,0.54545456,20,0,9.3973408,7.2019072,5.5689139,5.9831276,5.7019072,3.718744,2.3248971,2.73071,0,0,0.83508432,9,0,-0.76261592,-0.38045889,-0.04932671,2.0242546,-0.8489871,-0.27057448,0.0020064402,2.0051639,-0.51439452,-0.15336351,0.020334015,2.2535157,4.6931429,5.8752489,5.8752489,1.3230431,1.3230431,-1.6094601,0,3.0394635,4.4239225,0,14,14,1,0,12,7.6388888,7.4380164,9.4662008,5.8825803,5.6199369,4.6404738,4,0,1,0,1.154,-1.56712,4.4550815,0,1,1,1,0,4,0,0,0,1.1143951,-1.1143951,0.26568902,0.26744601,58.816898,31.616989,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.68610162,0.16389519,0.16389519,0.31389835,0.83610481,0.15000317,134.55084,32.141354,32.141354,61.558353,163.96783,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,196.10919,0,0,0,196.10919,0,5,0,0,0,0,0.5,0.6688,0,15.490929,69.724205,41.852516,0,0,0,35.286369,0,66.652031,4.2406001,69.724205,0,0,0,0,35.286369,57.343445,66.652031,52.599998,0.61674827,4.4594316,2.9312768,6.8117771,196.10919,191.698,27.133842,0,0,0,134.55084,34.424511,27.133842,172.17999,244,11,46 Cc1oc(C)cc1,Furan 2 5-dimethyl-,DSSTox2DMolFile,3.131,625-86-5,16.696344,1,1,0,0,0,0,5,0,15,0,0,7,4,19.093584,1.2729056,0,0,6,0,0,8,0,0,1,0,0,2.3387902,-2.1758523,-0.18234254,0.27356958,2.2808731,-2.0511642,-0.059160214,0.40035206,2.4021833,-1.9411287,-0.064428702,0.47818217,2.5350883,10.661656,0,0,5,15,0,7,1,0,0,10,0,5.276021,4.5629487,4.1547008,4.5689139,3.2876937,2.3189318,1.9106836,2.4711971,0,0,0.72287387,4,0,-0.84674716,-0.24480481,-0.064629354,1.957377,-0.60522801,-0.15522733,0.068780988,2.0936065,-0.48344356,-0.10359098,0.098401576,2.2107627,0.40028769,1.889732,1.889732,1.6271107,1.6271107,-1.4408236,0,2.2696929,2.8715026,0,14,14,1,0,5.1428571,1.8518518,1.1851852,3.9713671,1.3578492,0.81932092,0.77035975,1,0,1,0,1.096,-1.61031,2.9607873,0,1,5,1,1,0,0,0,0,0.46200258,-0.46200258,0.26584095,1,31.616989,58.816898,16.917038,0,0,0,0,0,0,0,0,0,0,2.503756,0.9772085,0.022791529,0.022791529,0.022791529,0.9772085,0,107.35093,2.503756,2.503756,2.503756,107.35093,0,0.5,1,0,0,0,0,1,0,0,0,1,0,109.85468,0,0,0,109.85468,0,2,0,1,0,0,1,1.89644,0,0,0,0,10.897642,9.5073462,0,35.286369,0,66.652031,2.8182001,9.5073462,0,0,10.897642,0,35.286369,0,66.652031,13.14,0.86312056,3.8073549,1.7170408,5.2595143,109.85468,121.82623,0,0,0,0,90.433891,19.420795,0,96.128998,41,4,32 ClCCCO,1-Propanol 3-chloro-,DSSTox2DMolFile,2.072,627-30-5,12.929551,1,1,0,0,1,0,0,0,12,1,2,5,4,18.613178,1.5510982,0,0,3,1,0,7,0,0,1,0,0,2.1906097,-2.4735677,-0.28212413,0.29061177,2.4663196,-2.4931293,-0.17159913,0.51355696,2.4802098,-2.2416899,-0.12579697,0.56406784,2.699441,8.0724487,2,0.5,0,11,0,4,4,2,0.5,11,0,4.1213202,3.7024274,2.1213202,2.1213202,2.4142137,2.1180115,1,1,0,0,0.97678632,4,0,-0.79984999,-0.29059777,-0.0056133708,1.8201575,-0.87373823,-0.15408249,0.076804958,1.86818,-0.51933569,-0.12592939,0.23380399,2.0399673,1.6742858,2.7737737,1.6483428,0.82006603,0.82006693,-0.55585921,0,0,2.1177099,-2.8981369e-006,12.53788,14,1.0000398,1.7277695e-006,5,4,4,6.7703705,5.9130168,6.7187557,8.0066633,1,1,1,0,0.59200001,-0.35505,2.3029351,1,1,0,1,0,2,0,0,0,0.33400664,-0.33400664,0.54912448,0.65981328,0,33.928196,0,22.058474,0,0,0,0,0,29.581947,0,13.566921,0,0,0.86314774,0.43525127,0.13685225,0.13685225,0.56474876,0,85.568619,43.148869,13.566921,13.566921,55.986671,0,0.5,1,0,0,0,0,1,0,0,0,1,0,99.135536,0,0,0,99.135536,0,2,1,0,0,0,1,0.60759997,25.385227,0,0,40.109695,0,0,0,0,18.868406,39.148643,2.24228,0,25.385227,0,0,0,18.868406,40.109695,39.148643,20.23,0.90438145,3,1.8464394,4.1464396,99.135536,89.56411,0,0,0,0,85.568619,0,13.566921,94.541,20,2,14 ClCCCCCCl,Pentane 1 5-dichloro-,DSSTox2DMolFile,3.7460001,628-76-2,19.82793,1,0,0,1,0,0,0,0,17,0,0,7,7,22.657948,1.3328204,0,0,5,2,0,10,0,0,0,0,0,2.4474728,-2.6012826,-0.068999104,0.042943671,2.5662689,-2.5002198,0.123,0.47876841,2.6843882,-2.3550274,0.1057,0.42007917,2.8176727,11.77207,4,0.66666669,0,16,0,6,6,4,0.66666669,16,0,5.5355339,5.8033209,3.5355339,3.5355339,3.4142137,3.6035674,2,2,0,0,0.94594026,6,0,-0.78313231,-0.2271277,-0.11705633,2.0799479,-0.76320451,-0.037,0.22875358,2.2129092,-0.52569616,-0.054299999,0.22444096,2.3143685,0.72651839,1.6711923,1.6711923,2.3880692,2.3880692,-1.9045899,0,0,3.2510099,0,14,14,1,0,7,6,6,10.49902,9.6623602,10.421832,14.492187,0,0,1,0,2.724,-1.72641,3.5292764,1,1,0,1,0,4,0,0,0,0.22742645,-0.22742645,0.41713318,0.5,47.425484,36.239403,0,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.41422948,0,0,0.58577049,0,142.82878,59.163895,0,0,83.664886,0,0.5,1,0,0,0,0,1,0,0,0,1,0,142.82878,0,0,0,142.82878,0,3,1,0,0,0,1,2.6343,0,0,0,38.366875,0,0,0,0,56.605217,78.297287,3.5290999,0,0,0,0,0,56.605217,38.366875,78.297287,0,0.80309099,3.5849626,2.398303,5.1689868,142.82878,138.44531,0,0,0,0,142.82878,0,0,141.041,56,4,22 BrCCCCCCC,Heptane 1-bromo-,DSSTox2DMolFile,5.086,629-04-9,25.371895,0,0,1,2,0,0,0,0,23,0,0,8,8,25.787081,1.1211774,0,1,7,0,0,15,0,0,0,0,0,2.5300605,-2.6733644,-0.024560107,0.034566827,2.6085384,-2.517333,0.123,0.41584253,2.7719653,-2.4201655,0.1057,0.4355725,2.8672152,17.688105,5,0.71428573,0,22,0,7,7,5,0.71428573,22,0,6.2426405,7.2066016,5.2426405,5.2426405,3.9142137,4.5958371,3.2071068,3.2071068,0,0,0.96672601,7,0,-0.80113709,-0.1841023,-0.12543318,2.2649992,-0.75506753,-0.037,0.14671107,2.42028,-0.53155154,-0.054299999,0.14898981,2.4963105,0.35083857,1.0142466,1.0142466,3.8469508,3.8469508,-2.8247323,0,0,3.9505227,0,14,14,1,0,8,7,7.1999998,10.843335,9.9318075,10.624969,13.461739,0,0,1,0,3.773,-3.2739301,4.2129011,1,1,0,1,0,5,0,0,0,0.080782481,-0.080782481,0.83701205,1,108.45092,15.852162,0,0,0,0,0,29.408449,43.624847,0,0,0,0,0,1,0.25978315,0,0,0.74021685,0,167.92793,43.624847,0,0,124.30309,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,167.92793,0,0,0,167.92793,0,4,1,0,0,0,1,3.3517001,0,0,0,18.737934,0,0,0,0,94.342026,79.280106,4.2553,0,0,0,0,0,94.342026,18.737934,79.280106,0,0.75787848,3.8073549,2.6100054,5.5676222,167.92793,169.62509,0,0,0,0,167.92793,0,0,179.101,84,5,26 S(SCCC)CCC,Propyl disulfide (8CI),DSSTox2DMolFile,4.7589998,629-19-6,25.695103,0,0,1,2,0,0,0,0,22,0,0,8,8,27.294752,1.2406706,0,0,6,0,0,14,0,0,0,0,2,2.5300605,-2.5346363,0.023002038,0.038441233,2.4862208,-2.4203212,0.123,0.123,2.6461771,-2.2534881,0.1057,0.1057,2.821213,17.584898,5,0.71428573,0,21,0,7,7,5,0.71428573,21,0,6.2426405,7.2779169,4.8284273,4.8284273,3.9142137,5.6462646,2.4142137,2.4142137,0,0,0.83185285,7,0,-0.77951896,-0.13699797,-0.12155877,2.0691817,-0.76668537,-0.037,0.094972305,2.2525883,-0.52222729,-0.054299999,0.17498294,2.3841691,2.7712052,1.0510913,1.0510913,1.843961,1.843961,-2.0833616,0,0,4.1985922,0,14,14,1,0,8,7,7.1999998,11.755101,10.888888,11.759999,15.999999,0,0,1,0,3.7060001,-2.74418,4.3930717,0,1,0,1,0,5,0,0,0,0.16429728,-0.16429728,0.41796151,0.5,90.433891,35.569111,0,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.25651577,0,0,0.74348426,0,169.47636,43.473358,0,0,126.003,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.47636,0,0,0,169.47636,0,4,1,0,0,0,1,3.1877999,0,0,0,34.467129,0,0,0,0,37.736813,127.01553,4.5500002,0,0,0,0,0,37.736813,34.467129,127.01553,0,0.75787848,3.8073549,2.6100054,5.5676222,169.47636,163.72849,0,0,0,0,169.47636,0,0,150.31,84,5,26 N#CCCCCCCC#N,Octanedinitrile,DSSTox2DMolFile,2.4119999,629-40-3,24.281515,1,0,0,1,2,0,0,0,22,0,2,10,6,29.087946,1.3221793,0,0,8,0,0,12,0,2,0,0,0,2.659822,-2.6381655,-0.53291333,0.40816525,2.6026728,-2.4832184,-0.41489434,0.49297652,2.7560277,-2.3997109,-0.23541974,0.67715383,2.8418946,14.438484,5,0.55555558,0,21,0,9,7,7,0.77777779,19,2,7.6568542,6.1370678,5.2426405,5.6568542,4.9142137,3.6543205,3.2071068,3.5,0,0,0.70544118,9,0,-0.79079479,-0.41475326,0.091693036,2.235698,-0.6201703,-0.28861955,0.18767002,2.3668411,-0.53052187,-0.17606276,0.24617413,2.4462485,3.7306139,4.3228054,4.3228054,1.6245545,1.6245545,-1.7213198,0,2.1965952,4.084394,0,14,14,1,0,10,9,9.1428576,7.2143216,6.2261758,6.1092257,4.4917636,2,0,1,0,1.21,-1.5431,4.2770014,0,1,0,1,0,7,0,0,0,0.39172578,-0.39172578,0.26908422,0.5,63.233978,40.59901,31.616989,0,0,0,0,0,0,0,35.484978,0,0,0,1,0.20759346,0,0,0.79240656,0,170.93495,35.484978,0,0,135.44998,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,170.93495,0,0,0,170.93495,0,5,0,0,0,0,0,2.3741679,0,0,0,95.322205,0,0,0,0,113.21043,0,3.8928001,0,62.118713,0,33.203491,0,113.21043,0,0,47.580002,0.68007702,4.1699252,2.9572949,6.2278051,170.93495,175.92111,35.484978,0,0,0,94.850967,40.59901,35.484978,136.198,165,7,34 BrC(Br)C(=O)O,Acetic acid dibromo-,DSSTox2DMolFile,3.4990001,631-64-1,12.557586,1,1,0,0,2,0,0,0,8,2,4,6,2,16,2,0,2,2,0,0,2,0,0,2,0,0,3.077395,-2.0717757,-0.37418523,0.32258865,2.2509327,-2.2265821,-0.22779812,0.7309013,2.2449343,-1.7870047,-0.08760459,0.81979829,2.5777881,5.7244139,1,0.2,0,7,1,5,2,1,0.2,6,0,5.1547008,5.860734,1.0773503,1.1547005,2.6427345,2.9841928,0.28867513,0.33333334,0,0,1.7534562,3,0,-0.69752485,-0.3986989,0.032389492,1.5221437,-0.90843225,-0.30633244,0.51243824,1.639472,-0.40937874,-0.11163651,0.58813238,1.8951694,2.655082,3.9235876,0.91138339,1.4382637,1.7393,-1.6350204,0,0.95468938,2.5971377,-0.99987853,3.0845861,14,1.0012175,5.3748393,6,2.2222223,3,11.373959,4.808033,7.3611703,9.1143942,2,1,1,0,1.30936,-1.65417,2.7965488,1,1,0,1,0,1,0,0,0,0.52363181,-0.52363181,0.61530077,0.49598721,0,0,0,0,2.295876,0,14.708499,0,87.249695,13.566921,0,0,13.566921,0,0.76732033,0.87057883,0.10325851,0.23267967,0.12942116,0.12942116,100.81662,114.38354,13.566921,30.571297,17.004375,17.004375,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,131.38791,0,0,0,131.38791,0,2,1,0,0,0,0.33333334,1.1869,0,7.7454643,28.012072,25.385227,0,0,0,0,0,91.908188,2.9277799,23.862217,0,25.385227,4.1498551,0,0,7.7454643,91.908188,37.299999,0.85240519,3.321928,1.5655962,4.7883415,131.38791,123.08719,0,0,0,0,87.249695,17.004375,27.133842,217.84399,29,4,22 Clc1c(Cl)c(Cl)ccc1Cl,Benzene 1 2 3 4-tetrachloro-,DSSTox2DMolFile,5.2930002,634-66-2,20.613586,0,0,1,1,0,0,6,0,12,0,0,10,10,17.509775,1.4591479,0,0,6,4,0,2,0,0,0,0,0,2.5725961,-2.088553,-0.68625951,0.65949637,2.1303589,-1.8566473,-0.28030276,1.1649512,2.3973069,-1.7523879,-0.28103614,1.1236486,2.478462,3.8664141,0,0,6,12,0,10,1,0,0,6,0,7.7236147,7.6902742,3.1547005,3.7236147,4.6258979,3.9284704,1.6606836,2.3164966,0,0,1.1450063,5,0,-0.70355695,-0.41447327,0.022983963,1.8435818,-0.5164246,-0.080599628,0.61409485,2.1378956,-0.38387921,-0.051074553,0.54861057,2.2030323,1.0524421,0.43496898,0.43496898,4.5956426,4.5956426,-4.2319908,0,3.8778615,4.3560071,0,14,14,1,0,8.1000004,2.9387755,1.550173,11.139882,4.1908894,2.2762749,4.6686015,0,0,1,0,4.2680001,-4.3220401,4.506578,0,1,6,1,1,0,0,0,0,0.32358301,-0.32358301,0.24582657,0.2513617,31.616989,18.078985,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,0.70423245,0,0,0.29576755,0,168.02376,118.32779,0,0,49.695976,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,168.02376,0,0,0,168.02376,0,3,0,1,0,0,1,4.3002,0,0,0,0,0,0,14.002426,35.286369,0,156.59457,4.6482,0,0,0,14.002426,0,35.286369,0,156.59457,0,0.72192812,4.321928,2.0399644,6.3537068,168.02376,186.79199,0,0,0,0,168.02376,0,0,215.894,109,14,48 Clc1c(Cl)c(N)ccc1Cl,Benzenamine 2 3 4-trichloro- (9CI),DSSTox2DMolFile,4.737,634-67-3,20.867172,0,0,1,1,0,0,6,0,14,1,1,10,9,25.038307,1.7884505,0,0,6,3,0,4,0,1,0,0,0,2.5725961,-2.1877112,-0.6414361,0.62767214,2.1619451,-2.3171432,-0.28124064,1.0622573,2.4014513,-1.8332113,-0.2816776,1.0395505,2.5173252,4.9728279,0,0,6,14,0,10,1,0,0,8,0,7.7236147,7.1337309,3.1547005,3.7236147,4.6258979,3.6501989,1.6606836,2.3164966,0,0,1.0826681,5,0,-0.80596405,-0.3972725,0.027286863,1.9177202,-1.3341863,-0.094502002,0.46775651,2.1726062,-0.40519527,-0.10756571,0.4787789,2.2683203,1.9090403,2.6872346,0.27784154,3.1995897,3.1995897,-3.2165759,0,3.8924534,4.2852716,0,14,14,1,0,8.1000004,2.9387755,1.550173,9.2396278,3.404613,1.8186526,3.1457357,1,2,1,0,3.0039999,-3.30863,4.3923178,1,1,6,1,1,0,0,0,0,0.34151548,-0.34151548,0.24016137,0.29131863,31.616989,20.258791,0,0,0,0,0,0,106.48833,0,0,0,0,0,1,0.67242718,0,0,0.32757282,0,158.36411,106.48833,0,0,51.875778,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,158.36411,0,0,0,158.36411,0,3,0,1,0,0,0,3.2290001,32.897186,0,0,0,0,0,10.50182,35.286369,0,120.20268,4.5884399,0,0,0,10.50182,2.7567475,68.183556,0,117.44593,26.02,0.72192812,4.321928,2.0399644,6.3537068,158.36411,177.73868,0,0,0,17.742489,140.62163,0,17.742489,196.46399,109,14,48 Clc1cc(C=O)c(O)cc1,Benzaldehyde 5-chloro-2-hydroxy-,DSSTox2DMolFile,5.3080001,635-93-8,19.437965,1,1,0,0,2,0,6,0,15,1,3,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,0,2,0,0,2.4306309,-2.1573844,-0.66021103,0.67052799,2.1771874,-2.0335684,-0.43119517,0.86382264,2.3588438,-1.8411965,-0.38750103,0.9392857,2.4953134,6.8440351,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,5.7987566,3.809401,4.5604777,4.736382,3.0529647,2.0267091,2.8745749,0,0,0.9309895,5,0,-0.75889623,-0.41864884,0.090100974,1.962059,-0.77437091,-0.24046488,0.25867361,2.1397872,-0.42754108,-0.17472358,0.34791186,2.2694857,2.7008271,4.2585483,2.2902217,2.0669274,2.0454204,-2.1469729,0,4.381465,3.8544986,-0.16240354,7.7124395,14,1.5585639,0.10565921,8.1000004,3.4082839,1.9911112,6.5776882,2.6963224,1.5416498,1.7735568,2,1,1,0,2.152,-1.76333,3.9396825,0,1,6,1,1,1,0,0,0,0.5551616,-0.5551616,0.42553419,0.50989294,47.425484,6.7282863,8.458519,0,22.058474,0,0,0,29.581947,0,13.566921,0,13.566921,0,0.7480284,0.40113991,0.095956229,0.2519716,0.59886009,0.15601537,105.76115,56.71579,13.566921,35.625397,84.670761,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,141.38655,0,0,0,141.38655,0,3,1,1,0,0,0.80000001,1.8581001,25.385227,0,20.14522,0,27.047791,0,3.5006065,52.929554,0,44.392071,3.85043,23.862217,25.385227,0,11.929609,0,52.929554,0,59.293865,37.299999,0.72192812,4.321928,2.1862772,6.3334241,141.38655,162.76015,13.566921,0,0,0,92.194237,22.058474,27.133842,156.56799,115,12,46 Fc1c(F)c(F)c(C=O)c(F)c1F,Benzaldehyde pentafluoro- (8CI)(9CI),DSSTox2DMolFile,5.2509999,653-37-2,16.573793,1,1,0,0,1,0,6,0,14,0,1,13,11,22.041843,1.5744175,0,0,7,0,5,1,0,0,1,0,0,2.828357,-2.0378406,-0.73114729,0.55728757,2.2619665,-2.0997801,-0.34920028,0.94296145,2.2156329,-1.8387514,-0.46125141,0.80696529,2.4579251,8.0662069,1,0.07692308,6,14,1,13,1,1,0.07692308,7,0,10.171208,5.875421,3.5773504,4.1712084,6.0021062,2.9692886,1.7886752,2.4082482,0,0,1.1663953,6,0,-0.62323403,-0.46917826,-0.069077738,2.0084116,-0.77497172,-0.16482753,0.40495321,2.0150707,-0.40784675,-0.20321235,0.18245019,2.207056,2.8848684,1.2575145,1.2575145,3.5135462,3.5135462,-3.2662992,0,4.6714835,3.509541,0,14,14,1,0,11.076923,4.0221605,1.7751479,7.7672844,2.7273374,1.1695677,1.6295389,1,0,1,0,2.586,-2.86589,3.3350835,0,1,6,1,1,1,0,0,0,1.2839668,-1.2839668,0.18599123,0.22040024,0,0,2.2085397,45.104225,22.058474,0,0,0,0,0,35.725906,23.817272,13.566921,0,0.58280385,0.51312053,0.26237956,0.41719615,0.48687947,0.15481658,83.038673,73.1101,37.384193,59.442665,69.371239,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,142.48134,0,0,0,142.48134,0,4,1,1,0,0,0.84615386,2.1946001,0,0,65.750313,0,27.047791,0,0,0,0,74.800568,3.1619501,23.862217,74.800568,45.605091,3.185575,0,0,0,20.14522,17.07,0.6193822,4.7004399,2.2806838,7.1425867,142.48134,167.23833,13.566921,0,0,0,106.85594,22.058474,13.566921,196.07399,220,23,64 ClC(Cl)C(=O)N,Acetamide 2 2-dichloro-,DSSTox2DMolFile,2.7249999,683-72-7,11.782379,1,1,0,0,1,0,0,0,9,1,2,6,2,19.774437,2.1971598,0,0,2,2,0,3,0,1,1,0,0,3.077395,-2.1611736,-0.26458162,0.27402359,2.2811005,-2.5276551,-0.061161704,0.54994988,2.1811337,-1.8783185,-0.055247877,0.63474727,2.5465925,4.4176211,1,0.2,0,8,1,5,2,1,0.2,7,0,5.1547008,4.3307357,1.0773503,1.1547005,2.6427345,2.0907817,0.28867513,0.33333334,0,0,1.2518826,3,0,-0.81741357,-0.33659023,0.033143297,1.5906214,-1.3703134,-0.18127479,0.29077393,1.5825979,-0.42993209,-0.123769,0.35774112,1.872704,2.4607258,5.7912025,0.82558203,0.65818983,0.65818983,-0.90490812,0,1.0136933,2.3661597,0,14,14,1,0,6,2.2222223,3,7.6303482,2.9822795,4.2439699,3.7926388,2,2,1,0,0.16336,-1.28039,2.4711556,1,1,0,1,0,1,0,0,0,0.54379267,-0.54379267,0.55870616,0.48898041,0,0,0,0,6.8309531,0,12.949531,0,59.163895,17.742489,0,0,13.566921,0,0.69753963,0.82059133,0.12305174,0.3024604,0.17940865,0.17940865,76.90638,90.473305,13.566921,33.347404,19.780485,19.780485,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,110.25379,0,0,0,110.25379,0,2,1,0,0,0,0.5,0.27540001,32.897186,5.2587838,28.903076,0,0,0,0,0,0,78.297287,2.4688399,23.862217,0,0,5.0408592,32.897186,0,5.2587838,78.297287,43.09,0.85240519,3.321928,1.5655962,4.7883415,110.25379,99.796898,13.566921,0,0,17.742489,59.163895,19.780485,31.30941,127.958,29,4,22 NC(CCCCCC)C,Heptylamine 1-methyl-,DSSTox2DMolFile,4.3959999,693-16-3,27.849068,1,0,0,1,1,0,0,0,28,1,2,9,8,29.895315,1.0676898,0,0,8,0,0,19,0,1,0,0,0,2.746691,-2.7075634,0.022977512,0.11846218,2.6370301,-2.7309804,0.123,0.2142,2.7753797,-2.4513085,0.096270002,0.1057,2.8929384,20.110933,5,0.625,0,27,0,8,7,5,0.625,27,0,7.112884,6.6902347,6.112884,6.112884,4.2700558,4.0260386,3.6927054,3.6927054,1,1,0.66295272,7,0,-0.84124625,-0.1370225,-0.041537818,2.3881938,-1.3634063,-0.037,0.054200001,2.4979689,-0.53184026,-0.063730001,-0.054299999,2.6058071,2.0730481,1.4405094,0.76372743,-0.47601309,2.7139723,-2.0208807,0,0,4.1368465,0.99936366,14,3.8039684,1.0053337,4.3876362,9,6.125,8,9,6.125,8,6.125,1,2,1,0,2.559,-2.1989701,4.1918521,0,1,0,1,0,5,0,0,0,0.13291502,-0.13291502,0.69120508,1,137.85938,6.6995511,0,0,0,0,0,29.408449,0,17.742489,0,0,0,0,1,0.10931814,0,0,0.89068186,0,162.30141,17.742489,0,0,144.55893,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,162.30141,0,0,0,162.30141,0,4,0,0,0,0,1,2.3039999,32.897186,0,3.9819686,0,0,0,0,0,94.342026,66.652031,4.24084,0,0,0,3.9819686,32.897186,94.342026,0,66.652031,26.02,0.71696228,4,2.6734166,5.9311342,162.30141,166.06764,0,0,0,0,144.55893,0,17.742489,129.24699,114,6,32 O=C(CCCCCCCC)C,2-Decanone,DSSTox2DMolFile,4.5100002,693-54-9,31.73786,0,0,1,2,1,0,0,0,31,0,1,11,9,33.922241,1.0942659,0,0,10,0,0,20,0,0,1,0,0,2.8027201,-2.6954699,0.022977512,0.034142766,2.6362002,-2.5353413,0.123,0.123,2.7992597,-2.4445128,0.1057,0.1057,2.8885989,22.82214,7,0.69999999,0,30,1,10,9,7,0.69999999,29,0,8.5270977,7.857996,7.4497476,7.5270977,5.2700558,4.7647843,4.5606604,4.6927052,0,0,0.67935735,9,0,-0.80220431,-0.1370225,-0.12585723,2.4225104,-0.81082696,-0.037,-0.037,2.5561304,-0.53191751,-0.054299999,-0.054299999,2.6389439,1.6570899,2.7749107,2.7749107,3.7553115,3.7553115,-3.1736083,0,0.68980438,4.8165741,0,14,14,1,0,11,8.1000004,10,10.06763,7.3419299,8.9861403,6.7196212,1,0,1,0,3.224,-3.2297001,4.9695516,0,1,0,1,0,7,0,0,0,0.2960476,-0.2960476,0.51034415,1,124.25941,45.216946,0,8.458519,0,0,0,45.216946,0,0,0,0,13.566921,0,0.92915511,0.070844874,0.070844874,0.070844874,0.92915511,0,177.93488,13.566921,13.566921,13.566921,177.93488,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,1,0,0,0,1,3.326,0,5.6876111,23.862217,0,0,0,0,0,132.07884,66.652031,4.8674002,23.862217,0,0,0,0,132.07884,5.6876111,66.652031,17.07,0.64681429,4.321928,3.0183716,6.5160789,191.5018,200.34964,13.566921,0,0,0,169.47636,8.458519,13.566921,156.269,212,8,40 O(CCCCC)CCCCC,Pentane 1 1'-oxybis-,DSSTox2DMolFile,4.7090001,693-65-2,33.071445,0,0,1,2,1,0,0,0,33,0,1,11,10,35.138229,1.0647948,0,0,10,0,0,22,0,0,1,0,0,2.6909156,-2.6617317,-0.037455171,0.055963423,2.6029484,-2.5810094,0.090961143,0.123,2.7206655,-2.4150915,0.1057,0.10616669,2.8467321,25.966555,8,0.80000001,0,32,0,10,10,8,0.80000001,32,0,8.3639612,8.0651026,7.6568542,7.6568542,5.4142137,4.9915638,4.4142137,4.4142137,0,0,0.66742837,10,0,-0.81820226,-0.19849443,-0.10403658,2.385139,-0.82881236,-0.088747829,-0.037,2.4870653,-0.53337079,-0.069527559,-0.054299999,2.5947146,1.4346893,2.2157097,2.2157097,3.2829399,3.2829399,-2.2676227,0,0,4.893784,0,14,14,1,0,11,10,10,11,10,10,10,1,0,1,0,3.8859999,-2.85202,5.0578103,0,1,0,1,0,8,0,0,0,0.35377699,-0.35377699,0.4018262,1,153.66786,0,44.116947,0,0,0,0,0,0,0,0,0,0,2.503756,0.98749924,0.012500743,0.012500743,0.012500743,0.98749924,0,197.78482,2.503756,2.503756,2.503756,197.78482,0,0.5,1,0,0,0,0,1,0,0,0,1,0,200.28857,0,0,0,200.28857,0,5,0,0,0,0,0,3.3834,0,0,10.999887,41.852516,0,0,0,0,113.21043,66.652031,4.9868999,10.999887,0,0,0,0,113.21043,41.852516,66.652031,9.2299995,0.64681429,4.321928,3.1036434,6.5080428,200.28857,203.9305,2.503756,0,0,0,197.78482,0,2.503756,158.285,220,8,38 Cc1ncoc1,4-Methyloxazole,DSSTox2DMolFile,1.777,693-93-6,12.275965,1,1,0,0,1,0,5,0,11,0,1,6,2,18.444107,1.6767371,0,0,4,0,0,5,0,1,1,0,0,2.2980053,-2.1340108,-0.30801013,0.33416432,2.2059467,-2.0575557,-0.22535039,0.40547773,2.2899859,-1.9161702,-0.11109971,0.54587501,2.4409406,8.702035,0,0,5,11,0,6,1,0,0,6,0,4.4057775,3.5101624,2.6547005,2.9915638,2.8938468,1.7418853,0.78867513,0.98559856,0,0,0.80319804,3,0,-0.82132894,-0.29079443,-0.048293229,1.7565589,-0.73766571,-0.21179327,0.0062312093,1.842999,-0.48003355,-0.13526194,0.13345332,1.9944488,2.4300985,2.1674242,2.1674242,0.66727704,0.66727704,-0.85454857,0,2.2610195,2.2934978,0,14,14,1,0,4.1666665,1.6326531,0.97959185,2.9789441,1.0722691,0.58926499,0.53237158,2,0,1,0,-0.199,-0.51279998,2.3680882,0,1,5,1,1,0,0,0,0,0.63685846,-0.63685846,0.44731817,0.67255038,0,29.408449,6.6995511,22.058474,0,26.549486,0,0,0,0,0,5.6825762,0,2.503756,0.62610376,0.088117652,0.088117652,0.37389624,0.91188234,0.28577858,58.166473,8.1863317,8.1863317,34.735817,84.715958,26.549486,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,92.90229,0,0,0,92.90229,0,2,0,1,0,0,0.66666669,0.98302001,0,16.78553,0,0,2.7567475,9.5073462,0,39.384033,0,33.326015,2.1240001,9.5073462,16.78553,0,2.7567475,0,39.384033,0,33.326015,26.030001,0.91829586,3.5849626,1.4294733,4.7962174,92.90229,97.174042,5.6825762,0,0,0,36.108002,51.111717,5.6825762,83.089996,26,2,26 Cc1[nH]ccn1,1H-Imidazole 2-methyl-,DSSTox2DMolFile,2.4579999,693-98-1,13.240758,1,1,0,0,2,0,5,0,12,2,4,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,2,0,0,0,2.2929606,-2.1660233,-0.47340176,0.5592851,2.2051499,-2.1057186,-0.4426364,0.59465194,2.2725458,-1.9257755,-0.30486533,0.71401888,2.4651599,8.5392418,0,0,5,12,0,6,1,0,0,7,0,4.4057775,3.6019142,2.6547005,2.9915638,2.8938468,1.8538141,0.83333331,1.0773503,0,0,0.76891959,3,0,-0.84626609,-0.34507978,0.059400633,1.8052579,-0.81008077,-0.28388566,0.098475188,1.8671933,-0.48269638,-0.1790693,0.1794174,2.0714798,2.4140642,4.0013752,1.2589128,-0.40623376,0.14473517,-0.58454323,0,2.3706169,2.4600472,0.7301054,14,6.5678086,1.7916805,0.78081107,4.1666665,1.6326531,0.97959185,2.6690941,0.93180984,0.49536496,0.41451469,2,1,1,0,-0.191,0.018610001,2.4554372,0,1,5,1,1,0,0,0,0,0.45513546,-0.45513546,0.30701464,0.5,0,29.408449,51.789574,0,0,0,0,0,0,0,0,11.365152,0,0,0.87721735,0.12278265,0.12278265,0.12278265,0.87721735,0,81.198021,11.365152,11.365152,11.365152,81.198021,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,92.563179,0,0,0,92.563179,0,2,0,1,0,0,0.66666669,0.71811998,0,16.78553,16.78553,0,2.3279202,0,0,34.428715,0,33.326015,2.3324699,0,16.78553,16.78553,2.3279202,0,34.428715,0,33.326015,28.68,0.91829586,3.5849626,1.4294733,4.7962174,92.563179,98.915413,0,0,0,0,70.007462,11.190562,11.365152,82.105995,26,2,26 O=[N+]([O-])c1c(O)cc(C)cc1,Phenol 5-methyl-2-nitro-,DougDB3DMolFile,3.513,700-38-9,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4838595,-2.2619817,-0.43992397,0.54951251,2.285464,-2.121305,-0.3303819,0.56825513,2.4426832,-1.9951558,-0.2477915,0.70718253,2.5456624,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1090608,3.0503957,2.2380338,3.0436769,0,0,0.89277524,6,0,-0.75169903,-0.43194896,0.071257852,2.1081171,-0.80972594,-0.19975246,0.089065097,2.2548733,-0.49209264,-0.14996719,0.2322579,2.3550749,3.6048,4.4134622,2.1752207,2.0959632,1.9324889,-2.0786598,0,4.4474368,3.9707592,-0.74572587,6.5327229,14,1.7629389,0.81635368,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,4,1,1,0,1.8660001,-2.28708,3.8826573,1,1,6,1,1,1,0,0,0,0.71936554,-0.71936554,0.43489528,0.358987,61.02544,19.836529,0,8.458519,0,0,6.6995511,2.2085397,0,0,13.566921,0,33.931049,0,0.72118604,0.3410944,0.23284054,0.27881399,0.65890563,0.045973442,105.09595,49.706509,33.931049,40.6306,96.020035,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,1,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.3280098,6.6127062,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,150,14,52 O=C1C2CC3CC1CC(C2)C3,Tricyclo(3.3.1.13 7)decanone (9CI),DSSTox2DMolFile,3.3929999,700-58-3,27.737103,1,1,0,0,1,0,0,0,25,0,1,11,9,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,1.9143803,-2.9443972,-0.57723129,0.5665952,2.9197669,-2.8745415,-0.50081277,0.64756364,2.9972963,-2.6947565,-0.42260009,0.69927067,3.1717834,16.262897,0,0,0,27,1,13,0,0,0,26,0,7.4222851,6.7531834,6.3449349,6.4222851,5.3264999,4.8639574,4.659833,4.7491498,0,0,0.77173948,5,0,-0.78497356,-0.40767935,0.055624593,2.7744927,-0.84713155,-0.32732695,0.1462252,2.8490922,-0.52630413,-0.24882488,0.16025023,2.9986572,1.6634023,2.7068291,2.7068291,1.7521068,1.7521068,-1.9412813,0,0.6898092,4.3070841,0,14,14,1,0,6.5088758,2.0250001,0.81632656,5.9571776,1.8354825,0.73356253,0.99402684,1,0,1,0,1.4630001,-1.98323,4.329587,0,1,12,1,3,0,0,0,0,0.29608446,-0.29608446,0.50599885,1,83.459549,4.4170794,8.458519,0,0,0,0,0,0,0,0,0,13.566921,0,0.87655443,0.12344554,0.12344554,0.12344554,0.87655443,0,96.335152,13.566921,13.566921,13.566921,96.335152,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,109.90207,0,0,0,109.90207,0,3,1,3,0,0,1,2.0116,0,5.6876111,23.862217,0,17.643185,0,0,0,94.342026,0,4.2052002,23.862217,0,17.643185,0,0,94.342026,5.6876111,0,17.07,0.75070029,4.7004399,1.9603794,6.6464238,109.90207,176.36652,13.566921,0,0,0,87.876633,8.458519,13.566921,150.22099,126,16,66 O=C1OC(CCCCCC)CC1,2(3H)-Furanone 5-hexyldihydro-,DSSTox2DMolFile,3.9760001,706-14-9,31.206274,1,0,0,1,1,0,0,0,30,0,1,12,9,36.928787,1.2309595,0,0,10,0,0,18,0,0,2,0,0,1.9352698,-2.6877389,-0.3362447,0.22560678,2.7072353,-2.5751696,-0.24685805,0.27602497,2.7958786,-2.4443994,-0.12304469,0.31361842,2.9408185,22.551725,5,0.41666666,0,30,1,12,6,5,0.41666666,29,0,8.8115549,7.8435946,7.0270977,7.1044478,5.8256984,5.0211072,4.3771567,4.4318519,1,1,0.74923903,9,0,-0.80063248,-0.34575289,-0.054387685,2.4857121,-0.85465586,-0.25325987,0.0063639055,2.5783842,-0.53241098,-0.16326837,0.02742107,2.69578,2.3870873,3.7023451,3.7023451,2.5598302,2.5598302,-2.3927619,0,0.95506179,4.8624573,0,14,14,1,0,10.083333,5.6122451,4,9.3023129,5.1365461,3.6381466,3.981813,2,0,1,0,3.0810001,-2.8211,4.9554081,0,1,5,1,1,5,0,0,0,0.56811726,-0.56811726,0.47853813,0.53488111,124.25941,15.808495,8.458519,0,0,14.708499,0,29.408449,0,0,0,0,13.566921,2.503756,0.82834238,0.089627296,0.089627296,0.17165764,0.91037267,0.082030334,148.52643,16.070677,16.070677,30.779177,163.23492,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,179.3056,0,0,0,179.3056,0,5,1,1,0,0,0,2.6624,0,7.7454643,41.330753,0,0,0,0,0,132.07884,33.326015,4.7873001,34.862103,0,0,6.4686494,0,132.07884,7.7454643,33.326015,26.299999,0.65002245,4.5849624,2.9373095,6.7856622,179.3056,203.01665,13.566921,0,0,0,148.52643,17.212255,13.566921,170.252,241,10,52 Clc1c(Cl)ccc(NC(=O)CC)c1,Propanamide N-(3 4-dichlorophenyl)-,DSSTox2DMolFile,4.4039998,709-98-8,28.103136,0,0,1,1,1,0,6,0,22,1,2,13,10,39.048847,1.7749475,0,0,9,2,0,9,0,1,1,0,0,2.3127129,-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 S=P(SCN1C(=O)c2c(C1=O)cccc2)(OC)OC,Phosphorodithioic acid S-((1 3-dihydro-1 3-dioxo-2H-isoindol-2-yl)methyl) O O-dimethyl ester,DSSTox2DMolFile,4.5929999,732-11-6,41.099518,0,0,2,3,4,0,6,0,31,0,4,19,9,62.506786,2.0163479,0,0,11,0,0,12,0,1,4,1,2,1.971774,-2.4157333,-0.36677983,0.35069269,2.5182269,-2.456995,-0.10583006,0.43697307,2.7560663,-2.0873132,-0.083649486,0.65831155,2.8893485,27.186483,5,0.25,6,32,2,20,5,5,0.25,24,0,14.043606,12.887845,7.0165076,7.8449349,9.0209856,9.5633421,2.3273504,3.3164966,0,0,0.96809095,9,0,-0.75749189,-0.41430879,-0.071451761,2.3782165,-0.9710269,-0.26626328,0.14028229,2.4572976,-0.48716274,-0.14569674,0.21910578,2.694586,8.0046148,7.8938789,7.8938789,2.4481497,2.4481506,-4.1314406,1.2641215,5.433826,7.963697,3.1412264e-006,14,12.502899,1.0000429,1.8726914e-006,15.39,6.1854935,3.0295858,15.375181,6.1791935,3.0263691,5.0003271,5,0,1,0,2.4960001,-4.0181499,7.9913082,0,1,10,1,2,5,0,0,0,1.7147657,-1.7147657,0.15396619,0.28407839,63.233978,25.801674,0,0,93.59243,38.366409,0,0,0,0,0,9.3319435,27.133842,33.008488,0.30652401,0.23917985,0.23917985,0.69347596,0.76082015,0.45429614,89.035652,69.474274,69.474274,201.43311,220.99449,131.95883,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,290.46875,0,0,0,290.46875,0,5,0,2,0,0,0.7368421,2.4906001,0,13.641881,56.537235,16.804737,54.095581,70.767738,0,70.572739,0,37.45668,7.7704,61.567692,3.1243138,0,6.37115,0,70.572739,27.322304,150.9184,87.93,0.5023343,5.321928,3.0221887,8.2034683,290.46875,315.29062,36.465786,0,0,0,161.24348,92.759491,36.465786,317.32599,701,31,98 Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C,Phenol 2 4 6-tri-tert-butyl- (6CI 7CI 8CI),DSSTox2DMolFile,6.6339998,732-26-3,52.48579,0,0,1,1,1,0,6,0,49,1,2,19,18,52.855415,1.0786819,0,0,18,0,0,30,0,0,1,0,0,3.0994229,-2.6767673,0.023803918,0.023804927,2.6290889,-2.5775495,0.123,0.123,2.7397568,-2.4082139,0.1057,0.1057,2.9049101,32.796211,0,0,6,49,0,19,2,3,0.15789473,43,0,15.223615,14.101914,13.6547,14.223615,8.2430353,7.1283073,6.9047008,7.6656852,0,0,0.68177921,6,0,-0.79587138,-0.13619608,-0.13619508,2.8822265,-0.76346171,-0.037,-0.037,3.0122025,-0.52642059,-0.054299999,-0.054299999,3.1387203,0.87443238,4.1996684,2.3995123,6.8961444,6.8954496,-5.0813508,0,3.2520137,8.2861967,-0.002996102,9.5221405,14,1.0206099,0.0017888515,17.052631,5.0800781,3.9861591,14.96606,4.4242015,3.4506795,3.4848874,1,1,1,1,6.165,-6.4547701,8.1765814,0,1,6,1,1,3,1,0,0,0.22703092,-0.22703092,0.54095006,0.83962512,269.09314,0,8.458519,0,0,0,0,33.825527,0,0,13.566921,0,0,0,1,0.14584801,0,0,0.85415196,0,324.94409,47.392448,0,0,277.55164,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,324.94409,0,0,0,324.94409,0,4,0,1,0,0,1,5.2846999,25.385227,0,0,0,9.5567245,0,0,35.286369,0,305.17755,8.42068,0,25.385227,0,14.800153,0,35.286369,0,299.93414,20.23,0.48546076,5.2479277,2.5659025,8.260375,324.94409,340.57504,0,0,0,0,311.37717,0,13.566921,262.43698,620,31,102 O=CN(CCCC)CCCC,Formamide N N-di-n-butyl-,DSSTox2DMolFile,3.2460001,761-65-9,30.411066,1,0,0,1,1,0,0,0,30,0,1,11,8,37.96677,1.265559,0,0,9,0,0,19,0,1,1,0,0,3.25893,-2.6802454,-0.091860048,0.048831921,2.6022742,-2.6868012,-0.042880923,0.123,2.6755269,-2.4134386,0.080289871,0.11469518,2.8645144,23.708933,7,0.69999999,0,29,1,10,8,7,0.69999999,28,0,8.5270977,7.6754527,6.8199911,6.9497476,5.346065,4.5405703,3.4142137,3.4142137,0,0,0.70184505,8,0,-0.85563487,-0.22405919,-0.11116808,2.3924894,-0.96290284,-0.20921288,-0.037,2.4443605,-0.53123873,-0.08902093,-0.054299999,2.6179695,1.9771219,3.8569543,3.8569543,2.3655305,2.3655305,-1.9133856,0,1.013904,4.7376361,0,14,14,1,0,11,8.1000004,6.4000001,9.5634403,6.934114,5.4035959,6.0285444,2,0,1,0,2.5109999,-1.6418,4.860446,0,1,0,1,0,6,0,0,0,0.57453525,-0.57453525,0.54506105,0.54382092,122.05088,0,40.59901,0,0,0,26.549486,0,0,0,0,0,13.566921,0,0.80215448,0.066909149,0.066909149,0.19784553,0.93309087,0.13093638,162.64989,13.566921,13.566921,40.116405,189.19937,26.549486,0.5,1,0,0,0,0,1,0,0,0,1,0,202.7663,0,0,0,202.7663,0,4,0,0,0,0,0.81818181,2.0450001,0,3.1243138,43.578609,36.879158,0,0,0,0,75.473625,66.652031,4.7452998,23.862217,3.1243138,0,0,0,75.473625,36.879158,86.368423,20.309999,0.64681429,4.321928,2.7668724,6.5690684,202.7663,196.7742,13.566921,0,0,0,162.64989,26.549486,13.566921,157.257,188,10,40 NC12CC3CC(C1)CC(C2)C3,Tricyclo(3.3.1.1(sup 3 7))decan-1-amine,DSSTox2DMolFile,3.7820001,768-94-5,30.03548,1,1,0,0,1,0,0,0,28,1,2,11,10,31.899788,1.1392782,0,0,10,0,0,17,0,1,0,0,0,1.9400035,-3.0020237,-0.51062715,0.54427439,2.9435642,-2.9701996,-0.42409718,0.63256878,3.0252767,-2.7426131,-0.39620098,0.66030395,3.2029703,17.924519,0,0,0,30,0,13,1,0,0,30,0,7.4746914,7.0520415,6.4746914,6.4746914,5.2348948,5.0235701,4.7348948,4.7348948,0,0,0.74867368,4,0,-0.83932161,-0.35764766,0.055286132,2.8700604,-1.3635966,-0.28970516,0.14626567,2.9471998,-0.52630413,-0.20860565,0.15851358,3.0966094,2.0752931,1.6944712,0.98387599,-1.3834234,1.6806116,-1.7708877,0,0,4.5361276,0.99915171,14,3.9289277,1.006871,4.2162285,6.5088758,1.8367347,0.87791497,6.5088758,1.8367347,0.87791497,1.0868253,1,2,1,0,2.0179999,-2.1083801,4.4648862,0,1,12,1,3,0,0,0,0,0.13434009,-0.13434009,0.57315975,1,101.47659,0,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.14882258,0,0,0.85117745,0,119.21908,17.742489,0,0,101.47659,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,119.21908,0,0,0,119.21908,0,3,0,3,0,0,1,1.9139,32.897186,0,0,0,13.232388,0,0,0,113.21043,0,4.5090399,0,0,13.232388,0,32.897186,113.21043,0,0,26.02,0.75070029,4.7004399,1.8821322,6.6532021,119.21908,179.13945,0,0,0,0,101.47659,0,17.742489,151.25299,124,15,68 O=C1C(C#N)=C(C)C=C(C)N1,3-Pyridinecarbonitrile 1 2-dihydro-4 6-dimethyl-2-oxo-,DougDB3DMolFile,2.9749999,769-28-8,22.416344,1,1,0,0,3,0,0,0,19,2,5,11,6,30.710623,1.6163486,0,0,8,0,0,8,0,2,1,0,0,2.5637667,-2.3943541,-0.28186929,0.14661004,2.3726456,-2.4667215,-0.14416479,0.24092095,2.4410903,-2.0955961,-0.0023665843,0.36609513,2.6716049,11.023656,0,0,0,19,3,11,1,1,0.090909094,15,1,8.4307213,6.4328122,5.0773501,5.7236147,5.1470656,3.2550812,2.3273504,3.0461121,0,0,0.78905004,6,0,-0.8159892,-0.40957892,-0.10957816,2.1376386,-1.1351068,-0.29345304,-0.037,2.1814687,-0.4839066,-0.12810485,0.092381753,2.4124165,3.8285131,5.8105588,2.4754152,1.3796898,1.3740739,-2.0153437,0,4.5092125,4.2353463,-0.022667348,8.6346416,14.126413,1.1376958,0.01554472,9.090909,3.5999999,1.9753087,5.7306724,2.1495941,1.1226138,1.1198746,3,1,1,0,0.176,-1.71386,4.1979012,0,1,6,1,1,1,0,0,0,0.67317575,-0.67317575,0.42815566,0.39287615,45.216946,36.108002,22.508045,0,0,12.949531,0,2.2085397,0,0,17.742489,5.6825762,13.566921,0,0.79357356,0.25131273,0.12340762,0.20642646,0.74868727,0.083018832,123.78402,39.200527,19.249496,32.199028,116.78252,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,155.98305,0,0,0,155.98305,0,3,0,1,0,0,0.54545456,0.860084,18.01075,5.2587838,23.862217,47.661102,0,9.1278973,0,17.643185,0,66.652031,4.0212698,23.862217,31.059357,18.01075,25.729645,0,17.643185,5.2587838,66.652031,52.889999,0.68403846,4.4594316,2.2301922,6.6278219,155.98305,177.55655,17.742489,0,0,0,85.742027,33.249039,36.991985,148.16499,146,15,52 Clc1ccc(SCSP(=S)(OCC)OCC)cc1,Phosphorodithioic acid S-(((4-chlorophenyl)thio)methyl) O O-diethyl ester,DSSTox2DMolFile,6.177,786-19-6,46.142689,0,0,2,3,2,0,6,0,34,0,2,18,13,64.1651,1.8872088,0,0,11,1,0,16,0,0,2,1,3,2.2198849,-2.4764266,-0.44504872,0.45570123,2.5095141,-2.4029813,-0.19278289,0.72658259,2.7832599,-2.2014487,-0.17096972,0.78419751,2.8952332,30.363312,8,0.44444445,6,34,0,18,7,8,0.44444445,28,0,13.432875,14.396987,7.4307213,8.1044483,8.5934658,11.106081,3.2355807,4.0472069,0,0,0.97401315,11,0,-0.74023324,-0.38246351,-0.044200718,2.2825987,-0.80775052,-0.1757354,0.17631201,2.5039628,-0.51723373,-0.086716317,0.30115783,2.6341236,5.644753,5.806077,5.806077,3.9306402,3.9306417,-4.9954867,1.267882,3.5172548,8.5795736,4.4264484e-006,14,12.353943,1.000059,2.6388982e-006,16.055555,8.2268429,6.1440001,21.329151,11.111626,8.4000845,13.166752,2,0,1,1,5.197,-5.8784099,8.8989925,0,1,6,1,1,8,1,0,0,1.1179365,-1.1179365,0.23243904,0.43577725,126.23548,25.904341,0,19.760618,44.116947,12.467347,0,0,49.342564,0,0,9.3319435,0,33.008488,0.69102216,0.28635928,0.13224453,0.30897781,0.71364075,0.17673329,221.243,91.682999,42.340431,98.924728,228.48473,56.584297,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,320.16772,0,0,0,320.16772,0,6,0,1,0,0,0.94444442,5.4203,0,0,56.537235,57.451241,0,1.5507339,3.5006065,70.572739,0,175.4769,8.7306004,13.843261,0,1.5507339,3.5006065,0,70.572739,57.451241,218.17087,50.549999,0.50325835,5.1699252,3.2706084,8.0124245,320.16772,335.46158,9.3319435,0,0,0,243.97536,66.860428,9.3319435,342.87201,708,22,82 P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1,Phosphine oxide triphenyl-,DSSTox2DMolFile,3.7149999,791-28-6,46.113895,1,1,0,0,1,0,18,0,35,0,1,20,18,45.862896,1.3103684,0,0,18,0,0,15,0,0,1,1,0,1.8020881,-2.4097097,-0.63861108,0.70672137,2.4230819,-2.4597828,-0.53807992,0.80591482,2.5296836,-2.0024829,-0.49986199,0.85431087,2.8469415,24.836105,3,0.13636364,18,37,0,22,2,3,0.13636364,19,0,13.838653,11.910143,10.160254,12.338653,9.8155155,8.2922344,5.7320509,8.4494896,0,0,0.74838203,8,0,-0.9013927,-0.37591076,0.08491002,2.5496235,-1.2997334,-0.27765876,0.16445385,2.635812,-0.40427953,-0.21605732,0.19305076,2.8913715,2.1189518,5.5565023,5.5565023,4.7291756,4.7291756,-5.2768445,1.0658437,9.1946793,8.6255455,0,14,14,1,0,14.917356,6.8400002,3.1224489,11.132407,5.0192714,2.2631505,2.7938285,1,0,1,0,4.131,-4.5738401,8.7706165,0,1,18,1,3,3,0,0,0,0.68393612,-0.68393612,0.14359403,1,237.12743,14.762015,0,0,0,0,0,0,0,0,0,0,0,15.729136,0.94122553,0.05877446,0.05877446,0.05877446,0.94122553,0,251.88943,15.729136,15.729136,15.729136,251.88943,0,0.5,1,0,0,0,0,1,0,0,0,1,0,267.61856,0,0,0,267.61856,0,4,0,3,0,0,1,2.2558,23.502996,0,0,0,0,0,0,264.64777,0,11.008733,8.5148001,22.433765,0,0,0,1.0692306,264.64777,0,11.008733,17.07,0.49991596,5.4594316,2.8197358,8.3965721,267.61856,351.65326,15.729136,0,0,0,248.31458,3.574858,15.729136,278.29099,730,33,104 P(=O)(OC)(OC)O,Phosphoric acid dimethyl ester,DSSTox2DMolFile,3.845,813-78-5,15.025551,0,0,1,1,4,0,0,0,14,2,6,7,2,23.651484,1.6893917,0,0,2,0,0,7,0,0,4,1,0,3.3604352,-2.3380024,-0.17604157,0.042671692,2.4013176,-2.3393829,-0.34068012,0.123,2.5508952,-2.0801747,0.06455712,0.10710004,2.6695344,19.922449,2,0.33333334,0,13,0,6,4,2,0.33333334,13,0,5.9142137,5.0135994,2,2,3.1213202,3.0596642,0,0,0,0,1.1231198,4,0,-0.7230162,-0.37580559,-0.11732831,1.8093432,-1.2933939,-0.29424426,-0.037,1.9085007,-0.48716274,-0.13738392,-0.054299999,2.0440135,4.3256469,7.631134,4.408824,-0.48958132,-0.64809209,0.016210787,1.3641417,0,2.6990578,-1,-2.1320364,14,1,12.535729,7,2.34375,2.6666667,8.9744558,3.1429391,3.7535975,4.0294528,4,1,1,0,-0.84799999,0.47924,2.6295707,0,1,0,1,0,2,0,0,0,0.74431998,-0.74431998,0.58821899,0.33489782,0,0,0,71.316856,0,0,18.713068,0,0,31.458273,0,9.3319435,0,0,0.78562158,0.31180379,0.071334146,0.21437839,0.68819618,0.14304425,102.77513,40.790218,9.3319435,28.045012,90.02993,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,130.82014,0,0,0,130.82014,0,2,0,0,0,0,0.5714286,-0.69059998,43.740734,0,13.843261,0,0,70.767738,0,0,0,16.694841,2.31568,36.277027,21.306969,0,0,0,0,0,87.462578,55.759998,0.80309099,3.5849626,1.7723389,5.2655835,130.82014,105.94773,9.3319435,0,0,0,71.316856,18.713068,40.790218,126.048,44,6,28 O=C(OCCO)C=C,2-Propenoic acid 2-hydroxyethyl ester,DSSTox2DMolFile,4.3839998,818-61-1,16.540344,1,1,0,0,2,0,0,0,16,1,3,8,4,23.635471,1.477217,0,0,5,0,0,8,0,0,3,0,0,2.9071975,-2.3837781,-0.61409658,0.62110531,2.3996453,-2.5185668,-0.56362581,0.57686436,2.2638474,-2.1671276,-0.44710699,0.77875239,2.6067243,11.619656,3,0.42857143,0,15,2,7,3,4,0.5714286,13,0,6.4057775,4.4623809,3.1986706,3.6986706,3.8080604,2.2100747,1.1969234,1.615355,0,0,0.86128652,6,0,-0.7895754,-0.41445768,0.092560939,1.8650978,-0.90906072,-0.30061054,-0.0004139689,1.8011727,-0.51510924,-0.22108665,0.2229092,2.0827949,3.6619031,5.3301849,4.0037184,0.33900145,0.33900145,-0.47606385,0,1.8562557,2.891629,0,14,14,1,0,8,5.1428571,5,6.2972159,3.8894446,3.6498773,3.061584,3,1,1,0,0.027000001,-0.2924,2.9405692,0,1,0,1,0,3,0,0,0,0.77195638,-0.77195638,0.38342264,0.38241482,29.408449,15.808495,0,22.058474,22.058474,14.708499,0,0,0,0,0,13.566921,16.070677,0,0.50325722,0.22170557,0.22170557,0.49674278,0.77829444,0.27503723,67.275421,29.637598,29.637598,66.404572,104.04239,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,133.67999,0,0,0,133.67999,0,3,0,0,0,0,0.5,-0.29210001,25.385227,7.7454643,34.862103,41.852516,0,0,0,17.643185,0,32.100792,2.8241799,34.862103,25.385227,0,0,0,17.643185,49.59798,32.100792,46.529999,0.75787848,3.8073549,2.3942251,5.6049271,133.67999,125.45419,13.566921,0,0,0,89.333893,17.212255,27.133842,116.116,76,6,28 OC(C#C)CCCCC,(1)-Oct-1-yn-3-ol,DSSTox2DMolFile,5.4850001,818-72-4,24.217102,1,0,0,1,1,0,0,0,23,1,2,9,8,26.738956,1.1625633,0,0,8,0,0,14,0,0,1,0,0,2.8893483,-2.6476402,-0.42214239,0.48791724,2.6023355,-2.542377,-0.40586621,0.40994143,2.7394142,-2.4047403,-0.30585623,0.62917978,2.8440452,15.304898,4,0.5,0,22,0,8,6,5,0.625,21,1,7.112884,5.9303412,5.4831276,6.112884,4.3080606,3.4509041,3.1927054,3.73071,1,1,0.68640929,7,0,-0.79751599,-0.30293098,0.048886538,2.2434237,-0.87919164,-0.24349615,-0.017010789,2.349993,-0.53112817,-0.17342299,0.15522659,2.4598618,1.2735075,3.6827025,2.2852352,2.166754,2.166754,-1.4666622,0,1.0986122,3.7928631,0,14,14,1,0,9,6.125,5.8775511,7.6442938,5.083344,4.769527,4.3176193,1,1,1,0,2.3039999,-2.38129,3.957628,0,1,0,1,0,5,0,0,0,0.26606596,-0.26606596,0.81084508,0.78476071,92.642426,0,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.8622418,0.36766386,0.084854342,0.13775818,0.63233614,0.052903835,137.85938,58.783867,13.566921,22.02544,101.10094,8.458519,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,159.88481,0,0,0,159.88481,0,4,0,0,0,0,0,1.5608079,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,75.473625,33.326015,3.89818,0,25.385227,0,23.499224,0,75.473625,31.488184,33.326015,20.23,0.71696228,4,2.6139247,5.9458728,159.88481,163.29469,0,0,0,0,146.31789,0,13.566921,126.199,110,7,32 O=C(CCCCCCC)C,2-Nonanone,DSSTox2DMolFile,3.971,821-55-6,28.644274,1,0,0,1,1,0,0,0,28,0,1,10,8,31.017963,1.1077844,0,0,9,0,0,18,0,0,1,0,0,2.7821934,-2.6793079,0.022977512,0.034142766,2.6240242,-2.5242174,0.123,0.123,2.7831738,-2.4295158,0.1057,0.1057,2.8754508,20.635727,6,0.66666669,0,27,1,9,8,6,0.66666669,26,0,7.8199911,7.1508889,6.7426405,6.8199911,4.7700558,4.2647843,4.0606604,4.1927052,0,0,0.68252403,8,0,-0.8013832,-0.1370225,-0.12585723,2.3653345,-0.81082678,-0.037,-0.037,2.4942124,-0.53194255,-0.054299999,-0.054299999,2.5820122,1.6570942,2.707113,2.707113,3.2458465,3.2458465,-2.6520605,0,0.68980438,4.3621883,0,14,14,1,0,10,7.1111112,9.1428576,9.0641108,6.368185,8.1070004,5.7721939,1,0,1,0,2.7820001,-2.7144799,4.5080109,0,1,0,1,0,6,0,0,0,0.2960476,-0.2960476,0.51034415,1,108.45092,45.216946,0,8.458519,0,0,0,29.408449,0,0,0,0,13.566921,0,0.92278063,0.077219337,0.077219337,0.077219337,0.92278063,0,162.12639,13.566921,13.566921,13.566921,162.12639,0,0.5,1,0,0,0,0,1,0,0,0,1,0,175.69331,0,0,0,175.69331,0,4,1,0,0,0,1,2.9359,0,5.6876111,23.862217,0,0,0,0,0,113.21043,66.652031,4.4057002,23.862217,0,0,0,0,113.21043,5.6876111,66.652031,17.07,0.68007702,4.1699252,2.8566434,6.2384267,175.69331,181.82216,13.566921,0,0,0,153.66786,8.458519,13.566921,142.24199,158,7,36 Cl[C@H]1C(Cl)CCCC1,trans-1 2-Dichlorocyclohexane,DSSTox2DMolFile,3.9200001,822-86-6,21.587931,1,1,0,0,0,0,0,0,18,0,0,8,8,24.329594,1.3516442,0,0,6,2,0,10,0,0,0,0,0,2.2794003,-2.741663,-0.27035588,0.26431793,2.7249513,-2.6818068,-0.11206482,0.58546352,2.8145893,-2.4929788,-0.10852337,0.55498672,2.9788632,11.77207,0,0,0,18,0,8,1,0,0,18,0,5.9831276,6.2509146,3.9831276,3.9831276,3.8045304,3.9591372,2.6498299,2.6498299,2,1,0.95968264,4,0,-0.78320247,-0.27592877,-0.041507326,2.3110609,-0.84839296,-0.12194657,0.20652826,2.4325213,-0.52374089,-0.10887945,0.21805926,2.5522363,0.71131372,1.5935193,1.5935193,2.1531944,2.1531944,-2.0105951,0,0,3.5355656,0,14,14,1,0,6.125,2.52,1.4876033,8.7162657,3.7796471,2.3340473,4.1180511,0,0,1,0,3.056,-2.0770199,3.7553308,1,1,6,1,1,2,0,0,0,0.22742645,-0.22742645,0.41713098,0.5,63.233978,9.0394926,0,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.45012996,0,0,0.54987007,0,131.43736,59.163895,0,0,72.273468,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,131.43736,0,0,0,131.43736,0,3,1,1,0,0,0.25,2.7751999,0,0,9.4516554,0,0,0,0,0,75.473625,78.297287,3.7750001,0,0,0,9.4516554,0,75.473625,0,78.297287,0,0.8112781,4,1.8352377,5.6729054,131.43736,148.97841,0,0,0,0,131.43736,0,0,153.052,60,8,36 O(c1ccc(O)cc1)c1ccccc1,Phenol p-phenoxy- (8CI),DSSTox2DMolFile,4.5749998,831-82-3,29.39193,0,0,1,1,1,0,12,0,24,1,2,14,12,31.800268,1.3250113,0,0,12,0,0,10,0,0,2,0,0,1.7021753,-2.225867,-0.6732775,0.70426089,2.1777952,-2.0248961,-0.58057564,0.80591482,2.4179721,-1.9012516,-0.51009989,0.86723942,2.5001032,12.84807,2,0.13333334,12,25,0,15,0,2,0.13333334,13,0,9.8031187,7.5516143,6.6961522,8.0960121,6.8433366,4.3639059,3.7320509,5.4494896,0,0,0.75892842,9,0,-0.76559067,-0.41808286,0.083303474,2.1506507,-0.76165825,-0.2848857,0.16445385,2.3691278,-0.4296549,-0.22218381,0.19769764,2.4518218,1.6496499,4.8024831,3.0206494,2.9254968,2.9254498,-2.9947765,0,6.6709018,5.5197139,-0.0022528705,9.6462841,14,1.0161113,0.0013445971,10.515555,5.1855955,3.2727273,7.2358561,3.45398,2.1258256,1.7851787,2,1,1,0,3.2079999,-2.80564,5.559855,0,1,12,1,2,2,0,0,0,0.4967373,-0.4967373,0.26375732,0.61759937,142.27646,8.458519,16.917038,0,0,0,0,0,0,0,13.566921,0,0,2.503756,0.98637211,0.087472469,0.013627909,0.013627909,0.9125275,0,181.21893,16.070677,2.503756,2.503756,167.65201,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,183.72269,0,0,0,183.72269,0,5,0,2,0,0,1,3.1845,36.385113,0,0,0,0,0,0,158.78867,0,15.730285,5.4622798,0,36.385113,0,15.730285,0,158.78867,0,0,29.459999,0.61744827,4.9068904,2.9010313,7.2713346,183.72269,232.07722,0,0,0,0,167.65201,2.503756,13.566921,186.20999,329,16,68 S(C)c1nc(NC(C)C)nc(NCC)n1,1 3 5-Triazine-2 4-diamine N-ethyl-N'-(1-methylethyl)-6-(methylthio)- (9CI),DSSTox2DMolFile,4.3769999,834-12-8,35.575481,1,0,0,1,3,0,6,0,32,2,5,15,7,50.374165,1.5741926,0,0,9,0,0,17,0,5,0,0,1,2.4464262,-2.5561602,-0.3580294,0.34380054,2.497206,-2.5876458,-0.28946689,0.4090423,2.5184782,-2.2904932,-0.15525906,0.567765,2.7646356,26.14452,5,0.33333334,6,32,0,15,2,5,0.33333334,26,0,11.259149,10.350842,6.7844572,7.0165076,7.1513972,6.1827941,1.8618073,1.8618073,0,0,0.83697021,8,0,-0.80601841,-0.36244693,-0.00099419639,2.2936041,-0.98522443,-0.25668499,0.10217477,2.3446493,-0.51537478,-0.14834712,0.17561488,2.5662949,8.7741909,7.4138756,4.0586262,0.14383411,0.14383411,-2.0089719,0,3.8851652,6.4125214,0,14,14,1,0,13.066667,6.5540166,4.5714288,11.143562,5.5209937,3.812253,4.1015692,5,2,1,0,0.60500002,-3.8513701,6.259048,0,1,6,1,1,5,0,0,0,0.95837939,-0.95837939,0.23417558,0.19868378,88.225349,58.383568,0,13.166624,31.363148,0,0,0,19.760618,0,28.41288,0,0,0,0.86894464,0.20129982,0,0.13105537,0.79870021,0.13105537,207.94904,48.1735,0,31.363148,191.13869,31.363148,0.375,0.60000002,0,0,0,0,1,0,0,0,1,0,239.31219,0,0,0,239.31219,0,5,0,1,0,0,0.80000001,1.8456,0,86.37809,3.9819686,18.439579,0,32.384254,0,0,0,135.99577,6.4531398,0,50.35659,0.69307917,3.9819686,39.819687,0,18.439579,163.88876,62.73,0.56650949,4.9068904,2.8231602,7.5178823,239.31219,251.14394,17.047728,0,0,11.365152,166.36954,44.529774,28.41288,227.336,384,18,68 O=C(OCCO)C(=C)C,2-Propenoic acid 2-methyl- 2-hydroxyethyl ester,DSSTox2DMolFile,2.7579999,868-77-9,19.63393,1,1,0,0,2,0,0,0,19,1,3,9,5,27.226679,1.4329832,0,0,6,0,0,10,0,0,3,0,0,3.2012179,-2.3936307,-0.22797868,0.058881171,2.4110548,-2.5216491,-0.10086989,0.123,2.3458703,-2.1730833,0.040562734,0.19866638,2.6284771,13.80607,3,0.375,0,18,2,8,3,4,0.5,16,0,7.276021,5.3850307,4.1213202,4.5689139,4.1807394,2.6167045,1.6035534,1.9880339,0,0,0.83387703,6,0,-0.78963733,-0.35679936,-0.10111883,1.9801698,-0.90907782,-0.26986176,-0.037,1.9656904,-0.51550096,-0.13081995,-0.025022596,2.2068045,3.680465,5.5433998,4.2174997,0.5492937,0.5492937,-0.71157467,0,1.8562399,3.3460126,0,14,14,1,0,9,4.8395061,4.5,7.2997561,3.809427,3.4402561,3.0897653,3,1,1,0,0.071000002,-0.30935001,3.3839786,0,1,0,1,0,3,0,0,0,0.77254778,-0.77254778,0.37772113,0.38242987,61.02544,0,0,22.058474,22.058474,14.708499,0,0,0,0,0,13.566921,16.070677,0,0.55578804,0.19826007,0.19826007,0.44421196,0.80173993,0.24595188,83.083916,29.637598,29.637598,66.404572,119.85088,36.766975,0.5,1,0,0,0,0,1,0,0,0,1,0,149.48848,0,0,0,149.48848,0,3,0,0,0,0,0.44444445,0.097999997,25.385227,7.7454643,34.862103,41.852516,0,3.185575,0,0,0,65.426811,3.2858801,34.862103,25.385227,0,3.185575,0,0,49.59798,65.426811,46.529999,0.71696228,4,2.4438426,5.9714723,149.48848,143.98166,13.566921,0,0,0,105.14239,17.212255,27.133842,130.14299,102,8,34 [PH](=O)(OC)OC,Phosphonic acid dimethyl ester,DSSTox2DMolFile,2.6889999,868-85-9,14.223551,1,1,0,0,3,0,0,0,13,0,3,6,2,21.699345,1.6691804,0,0,2,0,0,7,0,0,3,1,0,2.7541847,-2.3489482,-0.22803615,0.037633289,2.3455501,-2.3149574,-0.15698086,0.123,2.5280895,-2.0567279,0.1057,0.10780006,2.6465371,19.922449,2,0.40000001,0,12,0,5,4,2,0.40000001,12,0,4.9915638,4.7247448,2,2,2.8080604,2.6536138,0,0,0,0,1.0542009,4,0,-0.77017713,-0.40086761,-0.12236671,1.743052,-1.2933035,-0.30282009,-0.037,1.867286,-0.48716274,-0.12904929,-0.054299999,1.9976335,3.5310326,7.2090774,4.2081766,-0.68368512,-0.67779315,-0.00060145097,1.0933485,0,2.5189607,-1.3289067e-006,12.876505,14,1.4068252,0.067820899,6,3.2,3,8.0459242,4.5792203,4.5739064,6.1406765,3,0,1,0,-0.359,-0.22271,2.5714729,0,1,0,1,0,2,0,0,0,0.6740948,-0.6740948,0.62738878,0.3857305,0,0,71.316856,0,0,0,25.37595,0,0,0,15.729136,0,9.3319435,0,0.71493399,0.20583391,0.076645955,0.28506601,0.79416609,0.20842004,87.045998,25.061081,9.3319435,34.707893,96.69281,25.37595,0.5,1,0,0,0,0,1,0,0,0,1,0,121.75389,0,0,0,121.75389,0,2,1,0,0,0,1,-0.40130001,22.433765,0,13.843261,0,0,70.767738,0,0,0,28.825531,2.2333,36.277027,0,0,0,0,0,0,99.593269,59,0.85240519,3.321928,1.8256052,4.7600174,121.75389,97.697693,25.061081,0,0,0,71.316856,25.37595,25.061081,110.049,31,4,20 Clc1c(C=O)ccc(Cl)c1,Benzaldehyde 2 4-dichloro-,DSSTox2DMolFile,4.9879999,874-42-0,20.149172,1,1,0,0,1,0,6,0,14,0,1,10,8,23.651484,1.6893917,0,0,7,2,0,4,0,0,1,0,0,2.4095986,-2.1307538,-0.62432188,0.6413824,2.161108,-2.015265,-0.37291798,0.91536409,2.3372316,-1.804764,-0.35631278,0.92913884,2.4935181,6.1708279,1,0.1,6,14,1,10,1,1,0.1,7,0,7.5604777,6.4854364,3.809401,4.5604777,4.736382,3.3963046,2.0267091,2.8745749,0,0,0.97935456,6,0,-0.71314085,-0.39167339,0.047336653,1.9257507,-0.77261704,-0.17262553,0.38465083,2.1139734,-0.38610196,-0.13825159,0.3810851,2.2543678,2.1723585,2.0058584,2.0058584,3.2780292,3.2780292,-3.1501968,0,4.4521165,4.0885139,0,14,14,1,0,8.1000004,3.4082839,1.9911112,7.6687832,3.2053838,1.8623857,2.4581394,1,0,1,0,3.052,-2.85957,4.2525563,0,1,6,1,1,1,0,0,0,0.44744501,-0.44744501,0.52519357,0.63273859,47.425484,11.248033,0,0,22.058474,0,0,0,59.163895,0,0,0,13.566921,0,0.76785648,0.47393122,0.088405274,0.23214352,0.52606881,0.14373824,117.83741,72.730812,13.566921,35.625397,80.731987,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,153.4628,0,0,0,153.4628,0,3,1,1,0,0,0.80000001,2.8059001,0,0,20.14522,0,27.047791,0,7.0012131,52.929554,0,78.297287,4.1849499,23.862217,0,0,10.186788,0,52.929554,0,98.442505,17.07,0.72192812,4.321928,2.2474968,6.3253284,153.4628,174.58641,13.566921,0,0,0,117.83741,22.058474,13.566921,175.01399,116,12,46 S(Sc1ccccc1)c1ccccc1,Diphenyl disulphide,DSSTox2DMolFile,6.2979999,882-33-7,33.587929,0,0,1,1,0,0,12,0,24,0,0,14,14,31.800268,1.3250113,0,0,12,0,0,10,0,0,0,0,2,1.6127447,-2.2026627,-0.64711362,0.69930303,2.1501956,-1.9716518,-0.53807992,0.80591482,2.4566739,-1.8440543,-0.49986199,0.85431087,2.5747583,13.21207,3,0.2,12,25,0,15,3,3,0.2,13,0,9.6399822,9.2229929,6.7735028,8.2257681,6.9494896,6.5461121,3.8213673,5.6329932,0,0,0.8044045,9,0,-0.75085485,-0.38705552,0.080408409,2.0881171,-0.55128074,-0.23988129,0.17988041,2.3374331,-0.41124469,-0.19670917,0.2282044,2.4559207,0.79107177,1.2210182,1.2210182,4.5738215,4.5738215,-4.6608777,0,6.7216635,6.4687834,0,14,14,1,0,10.515555,5.7777777,3.5918367,9.243948,5.0249,3.098232,3.3178511,0,0,1,0,5.1040001,-5.33394,6.6269536,0,1,12,1,2,3,0,0,0,0.10142675,-0.10142675,0.351807,0.5,166.45415,0,0,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.20708749,0,0,0.79291254,0,209.92751,43.473358,0,0,166.45415,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,209.92751,0,0,0,209.92751,0,5,1,2,0,0,1,4.4860001,0,0,0,0,0,3.1014678,0,176.43184,0,60.363499,6.46,0,0,3.1014678,0,0,176.43184,0,60.363499,0,0.61744827,4.9068904,2.948199,7.2638764,209.92751,258.90457,0,0,0,0,209.92751,0,0,218.34399,343,15,66 FC(F)(F)C(O)C(F)(F)F,2-Propanol 1 1 1 3 3 3-hexafluoro-,DSSTox2DMolFile,2.8380001,920-66-1,10.757586,1,1,0,0,1,0,0,0,12,1,2,10,9,20.754887,1.729574,0,0,3,0,6,2,0,0,1,0,0,4.231132,-2.3138132,-0.27636328,0.1035051,2.6769705,-2.5757866,0.090299532,0.44582933,2.4238517,-2.2560689,-0.06726665,0.30590385,2.6951666,9.4044142,0,0,0,11,0,9,4,2,0.22222222,11,0,8.5773506,4.2923508,1.5773503,1.5773503,4.1547008,1.9694426,0.57735026,0.57735026,0,0,1.5484642,4,0,-0.7346369,-0.32757077,-0.15154496,1.9705582,-0.92104554,-0.14509989,0.26019999,1.8782458,-0.51813781,-0.10730455,0.024095476,2.0261247,2.5023298,4.0406547,1.5592762,1.4720621,1.47291,-1.0853196,0,0,1.9540735,-0.0059610875,9.2220783,14,1.0371525,0.0035644246,10,2.5599999,3.1111112,8.905262,2.2473707,2.6993291,2.0013425,1,1,1,0,1.24252,-1.55398,1.7602856,0,1,0,1,0,0,0,0,0,1.2066833,-1.2066833,0.35938093,0.169554,0,0,0,0,0,0,26.549524,0,0,0,71.451813,13.566921,0,0,0.6404314,0.76203334,0.12160198,0.35956863,0.23796664,0.23796664,71.451813,85.018738,13.566921,40.116444,26.549524,26.549524,0.5,1,0,0,0,0,1,0,0,0,1,0,111.56826,0,0,0,111.56826,0,2,0,0,0,0,1,1.4719,25.385227,15.519032,6.4686494,0,0,0,0,0,0,89.760681,1.81168,0,115.1459,15.519032,6.4686494,0,0,0,0,20.23,0.68007702,4.1699252,1.9655962,6.361455,111.56826,107.2159,0,0,0,0,98.001335,0,13.566921,168.036,111,12,48 OC(C=C)CC=C,Hexa-1 5-dien-3-ol,DSSTox2DMolFile,3.411,924-41-4,18.02993,1,1,0,0,1,0,0,0,17,1,2,7,6,20.757813,1.2210478,0,0,6,0,0,10,0,0,1,0,0,2.8763349,-2.4593911,-0.61319393,0.67203343,2.4333208,-2.4547768,-0.54101485,0.70481569,2.4748869,-2.2045159,-0.48066601,0.80374902,2.6854327,10.93207,3,0.5,0,16,2,6,3,3,0.5,14,0,5.6986704,4.3005848,3.8533711,4.6986704,3.3080604,2.2245255,1.9663265,2.73071,1,1,0.6976012,5,0,-0.79267472,-0.37604386,0.099371955,1.9799345,-0.87397683,-0.27360806,0.12053477,2.0560791,-0.5088228,-0.20897232,0.20623633,2.2274327,1.3302828,2.9129238,1.7635369,1.1968107,1.1968107,-0.88132882,0,1.3862938,2.9227188,0,14,14,1,0,7,4.1666665,3.8399999,5.4054718,3.055161,2.6545997,2.3592267,1,1,1,0,1.1289999,-0.57582998,3.0738294,0,1,0,1,0,3,0,0,0,0.2482322,-0.2482322,0.71840036,0.87798661,15.808495,15.808495,0,8.458519,0,0,0,74.625397,0,0,0,13.566921,0,0,0.89422977,0.68756384,0.10577026,0.10577026,0.31243619,0,114.7009,88.192314,13.566921,13.566921,40.075508,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.26782,0,0,0,128.26782,0,3,0,0,0,0,0,1.1094,25.385227,0,6.4686494,0,0,0,0,35.286369,18.868406,64.201584,3.1017799,0,25.385227,0,6.4686494,0,54.154774,0,64.201584,20.23,0.80309099,3.5849626,2.1359327,5.2161746,128.26782,126.23975,0,0,0,0,114.7009,0,13.566921,98.144997,50,5,24 OCCC#C,But-3-yn-1-ol,DSSTox2DMolFile,3.2880001,927-74-2,11.842758,1,1,0,0,1,0,0,0,11,1,2,5,4,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.2644565,-2.3521664,-0.49482542,0.5364809,2.3506577,-2.389636,-0.53579891,0.43092063,2.3417494,-2.1286399,-0.36869448,0.66591865,2.5675364,6.5592418,1,0.25,0,10,0,4,3,2,0.5,9,1,4.1213202,2.9387774,2.4915638,3.1213202,2.4142137,1.4584563,1.1422285,1.7071068,0,0,0.71809322,4,0,-0.79436803,-0.34650114,0.10775051,1.6861299,-0.8736127,-0.32728764,-0.012524641,1.6968242,-0.51330096,-0.19139914,0.18442485,1.9102538,1.2913005,3.4948814,2.2668033,0.35274604,0.35274604,-0.17350817,0,1.0986123,1.9753205,0,14,14,1,0,5,4,4,3.6119759,2.5923128,2.165904,1.8726743,1,1,1,0,-0.0099999998,-0.18856999,2.135123,0,1,0,1,0,2,0,0,0,0.30851501,-0.30851501,0.63538295,0.71080941,0,0,15.808495,22.058474,0,0,0,29.408449,15.808495,0,0,13.566921,0,0,0.85962957,0.60820854,0.14037044,0.14037044,0.39179143,0,83.083916,58.783867,13.566921,13.566921,37.86697,0,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.0020079999,25.385227,0,0,37.956833,31.488184,0,0,0,18.868406,0,2.05358,0,25.385227,0,17.030573,0,18.868406,52.41444,0,20.23,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,70.090996,20,2,14 O=C(C)c1n(C)ccc1,Ethanone 1-(1-methyl-1H-pyrrol-2-yl)-,DSSTox2DMolFile,2.895,932-16-1,20.223137,1,1,0,0,1,0,5,0,18,0,1,9,6,26.87784,1.4932134,0,0,7,0,0,9,0,1,1,0,0,2.4502096,-2.2825987,-0.46150887,0.31981215,2.3141067,-2.246105,-0.34750813,0.43524516,2.3710096,-1.9957848,-0.23904896,0.55092347,2.6044834,12.776863,1,0.11111111,5,18,1,9,1,1,0.11111111,12,0,6.8533711,5.5875125,4.7320509,5.276021,4.2152143,2.8384852,1.7053418,2.3189318,0,0,0.75190699,4,0,-0.86886412,-0.36897501,-0.049969088,2.0818782,-0.81243646,-0.25928667,0.044222932,2.1575179,-0.48666179,-0.17908493,0.12568074,2.3630879,1.7632461,3.4876137,3.4876137,1.6049849,1.6049849,-1.6739013,0,3.3110952,3.6278183,0,14,14,1,0,7.1111112,2.7222223,1.4693878,4.8594098,1.7583466,0.89771277,0.94939184,2,0,1,0,1.045,-0.1873,3.6739023,0,1,5,1,1,1,0,0,0,0.61159188,-0.61159188,0.30922106,0.5261699,31.616989,56.407505,33.89946,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.90575218,0.094247848,0.094247848,0.094247848,0.90575218,0,130.38248,13.566921,13.566921,13.566921,130.38248,0,0.5,1,0,0,0,0,1,0,0,0,1,0,143.9494,0,0,0,143.9494,0,2,1,1,0,0,1,1.5869,0,7.5867038,0,0,26.618963,0,0,52.500725,0,66.223206,3.56985,23.862217,1.8990928,0,2.7567475,0,52.500725,5.6876111,66.223206,22,0.7642045,4.1699252,1.9591479,6.0257225,143.9494,151.72488,13.566921,0,0,0,121.92396,8.458519,13.566921,123.155,84,9,42 ClCC(=O)c1ccc(Cl)cc1,2 4'-Dichloroacetophenone,DougDB3DMolFile,4.2080002,937-20-2,23.242758,1,1,0,0,1,0,6,0,17,0,1,11,9,27.977093,1.6457114,0,0,8,2,0,6,0,0,1,0,0,2.3070953,-2.2103307,-0.60988522,0.64450949,2.2886899,-2.2670875,-0.43702078,0.78211546,2.3300231,-1.9188192,-0.41218594,0.84121037,2.5808377,8.3572416,2,0.18181819,6,17,1,11,2,2,0.18181819,10,0,8.2675848,7.192543,4.5165076,5.2675848,5.236382,3.9977751,2.4249206,3.3745749,0,0,0.94759107,7,0,-0.72438616,-0.38181898,0.060441263,2.0304532,-0.86357653,-0.20640302,0.27067658,2.1596434,-0.42508611,-0.16637744,0.30189112,2.3406157,2.232187,2.7996738,2.7996738,3.2834687,3.2834687,-3.1988955,0,4.2101493,4.5104103,0,14,14,1,0,9.090909,4.1326532,2.5,8.6532011,3.9126444,2.3556499,3.0778999,1,0,1,0,2.779,-3.1893599,4.7302232,1,1,6,1,1,2,0,0,0,0.47711796,-0.47711796,0.39696896,0.60780394,65.44252,4.5197463,0,26.57822,0,0,0,0,29.581947,29.581947,0,0,13.566921,0,0.91985101,0.4296701,0.080148973,0.080148973,0.5703299,0,155.70438,72.730812,13.566921,13.566921,96.540482,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.2713,0,0,0,169.2713,0,4,1,1,0,0,0.63636363,2.7614999,0,5.6876111,0,19.183437,27.047791,0,3.5006065,70.572739,0,78.297287,4.65025,23.862217,0,0,6.6861815,0,70.572739,24.871048,78.297287,17.07,0.68403846,4.4594316,2.5117786,6.5841622,169.2713,193.11389,13.566921,0,0,0,147.24586,8.458519,13.566921,189.041,160,13,50 c1(-c2ccccc2)ccncc1,Pyridine 4-phenyl-,DSSTox2DMolFile,3.984,939-23-1,26.461138,1,1,0,0,1,0,12,0,21,0,1,12,11,25.655594,1.2216949,0,0,11,0,0,9,0,1,0,0,0,1.829927,-2.2276511,-0.63126171,0.70587057,2.1755261,-2.0317278,-0.53807992,0.80591482,2.3839235,-1.8827261,-0.49986199,0.85431087,2.5264349,11.158863,1,0.07692308,12,22,0,13,0,1,0.07692308,10,0,8.2257681,6.6433659,6.1961522,7.5186615,5.9663267,3.9210982,3.4047005,4.9663267,0,0,0.70182788,7,0,-0.75504094,-0.37211183,0.085274696,2.1473691,-0.72423261,-0.26386139,0.16445385,2.3294854,-0.4058699,-0.21605732,0.19305076,2.468986,2.085372,2.8959701,2.8959701,2.7638166,2.7828393,-3.0276976,0,6.3182149,4.9897099,0.043516431,14,8.3420238,1.1959764,0.026524363,8.5917158,4.296875,2.25,5.4375386,2.5908749,1.30536,1.1739986,1,0,1,0,2.6340001,-2.5531199,5.0791006,0,1,12,1,2,1,0,0,0,0.24231824,-0.24231824,0.40807402,1,115.07654,40.59901,0,0,0,0,0,15.808495,0,0,0,5.6825762,0,0,0.96478283,0.035217166,0.035217166,0.035217166,0.96478283,0,155.67555,5.6825762,5.6825762,5.6825762,155.67555,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,161.35812,0,0,0,161.35812,0,4,0,2,0,0,0.75,2.7486,0,16.78553,0,0,0,0,0,164.30215,0,0,4.9672999,0,16.78553,0,0,6.37115,157.931,0,0,12.89,0.68129086,4.7004399,2.5500309,6.8458409,161.35812,208.21059,5.6825762,0,0,0,155.67555,0,5.6825762,155.2,198,14,58 S=P(Sc1ccccc1)(OCC)CC,Phosphonodithioic acid ethyl- O-ethyl S-phenyl ester,DSSTox2DMolFile,5.3540001,944-22-9,37.833897,0,0,1,2,1,0,6,0,29,0,1,14,10,47.058807,1.6227175,0,0,10,0,0,15,0,0,1,1,2,2.3817089,-2.5365195,-0.56033647,0.54763848,2.552815,-2.4205711,-0.36819461,0.72774106,2.8382921,-2.2259958,-0.31666759,0.79686189,2.9486275,24.654104,5,0.35714287,6,29,0,14,5,5,0.35714287,23,0,10.441311,11.000343,6.8009648,7.5270977,6.6996188,9.0086861,3.3248971,4.23071,1,1,0.87075531,8,0,-0.79263383,-0.38144693,0.015204076,2.3038821,-0.80323005,-0.21042393,0.15539403,2.5334535,-0.51506394,-0.14889887,0.18523279,2.6525137,3.2585595,4.6743917,4.6743917,3.1395051,3.1395097,-3.8068664,1.1578313,3.3123543,6.8617291,1.1462247e-005,14,11.940725,1.0001419,6.8334266e-006,12.071428,5.7777777,3.96,14.270795,6.9212565,4.7916045,7.055131,1,0,1,0,3.971,-4.1921802,7.0300241,0,1,6,1,1,5,0,0,0,0.78165215,-0.78165215,0.25462693,0.67078012,108.45092,54.977646,7.4212766,39.387482,0,0,0,0,0,0,0,0,4.6659718,33.008488,0.84803283,0.1519672,0.1519672,0.1519672,0.84803283,0,210.23732,37.674458,37.674458,37.674458,210.23732,0,0.5,1,0,0,0,0,1,0,0,0,1,0,247.91179,0,0,0,247.91179,0,4,1,1,0,0,1,4.1445999,0,0,49.615608,36.9655,0,1.5507339,0,88.215919,0,102.21334,6.8751998,6.9216304,0,1.5507339,0,0,88.215919,36.9655,144.90732,41.32,0.59167278,4.8073549,2.759587,7.3102608,247.91179,265.53384,4.6659718,0,0,0,181.43146,61.814358,4.6659718,246.33501,316,17,64 [SH0](=O)(c1ccccc1)c1ccccc1,Phenyl sulfoxide (8CI),DSSTox2DMolFile,3.365,945-51-7,31.489929,1,1,0,0,1,0,12,0,24,0,1,14,12,33.80027,1.4083445,0,0,12,0,0,10,0,0,1,0,1,1.8365897,-2.2393503,-0.63817179,0.70706075,2.2734959,-2.1354709,-0.53807992,0.80591482,2.3752353,-1.9096111,-0.49986199,0.85431087,2.6192873,15.31007,2,0.13333334,12,25,0,15,2,2,0.13333334,13,0,9.8031187,8.406496,6.7735028,8.2257681,6.8770099,5.5461121,3.8213673,5.6329932,0,0,0.78424734,8,0,-0.84939551,-0.37520444,0.084998392,2.221853,-0.69724303,-0.26386139,0.16445385,2.3421557,-0.41393283,-0.20312002,0.19305076,2.5273383,2.4324708,3.7092843,3.7092843,2.8328662,2.8328662,-3.4402993,0.49773172,6.1388206,5.9193983,0,14,14,1,0,10.515555,5.1855955,2.75,8.1989908,3.9585102,2.0653732,2.3182707,1,0,1,0,2.165,-3.49891,6.1062098,0,1,12,1,2,2,0,0,0,0.60832232,-0.60832232,0.29151449,1,107.98768,63.233978,0,8.3692026,0,0,0,0,0,0,0,0,0,16.008261,0.91815782,0.081842199,0.081842199,0.081842199,0.91815782,0,179.59085,16.008261,16.008261,16.008261,179.59085,0,0.5,1,0,0,0,0,1,0,0,0,1,0,195.59912,0,0,0,195.59912,0,4,0,2,0,0,1,2.8533001,0,24.085844,19.549404,0,0,3.1014678,0,176.43184,0,0,5.7558398,24.085844,0,3.1014678,0,0,176.43184,0,19.549404,36.279999,0.61744827,4.9068904,2.7419138,7.3025255,195.59912,245.07191,16.008261,0,0,0,166.45415,13.136708,16.008261,202.27699,307,18,68 c1(-c2ccccc2)oc(-c2ccccc2)cc1,Furan 2 5-diphenyl-,DSSTox2DMolFile,6.6440001,955-83-9,36.963516,0,0,1,1,0,0,17,0,29,0,0,17,14,33.8619,1.1676517,0,0,16,0,0,12,0,0,1,0,0,1.5098039,-2.1850226,-0.63459289,0.69858062,2.227493,-1.9780008,-0.51291585,0.80591482,2.430707,-1.8489716,-0.47838506,0.85431087,2.5563014,15.034484,2,0.10526316,17,31,0,19,0,2,0.10526316,14,0,11.501789,9.3364515,8.9282036,10.794683,8.4326534,5.6402993,5.2320509,7.6161566,0,0,0.71510226,10,0,-0.82942307,-0.38809377,0.079967126,2.3077974,-0.54708624,-0.2555542,0.16445385,2.5030177,-0.40324444,-0.21209203,0.19305076,2.6206291,0.37097025,3.2350056,3.2350056,4.72999,4.72999,-4.6404667,0,8.8192425,6.9361267,0,14,14,1,0,12.055402,5.7600002,2.8797061,8.0082951,3.7177849,1.8162009,1.7513599,1,0,1,0,4.4200001,-5.77389,7.0212622,0,1,17,1,3,2,1,0,0,0.45349663,-0.45349663,0.32040015,1,194.11902,0,16.917038,0,0,0,0,0,0,0,0,0,0,2.503756,0.98827499,0.011725008,0.011725008,0.011725008,0.98827499,0,211.03606,2.503756,2.503756,2.503756,211.03606,0,0.5,1,0,0,0,0,1,0,0,0,1,0,213.53981,0,0,0,213.53981,0,5,0,3,0,0,0.7647059,4.6135998,0,0,0,0,0,9.5073462,0,228.987,0,0,6.9580002,9.5073462,0,0,0,17.268791,211.71822,0,0,13.14,0.56150466,5.2479277,3.0590513,7.8484721,213.53981,291.11221,0,0,0,0,194.11902,19.420795,0,220.271,543,22,88 O=C(N(C)C)C(c1ccccc1)c1ccccc1,Benzeneacetamide N N-dimethyl-alpha-phenyl- (9CI),DSSTox2DMolFile,3.698,957-51-7,41.39748,1,1,0,0,1,0,12,0,35,0,1,18,15,46.038036,1.3153725,0,0,16,0,0,17,0,1,1,0,0,2.0589945,-2.5068383,-0.60767603,0.66056812,2.4779565,-2.5943139,-0.49974763,0.70522124,2.5002551,-2.2129323,-0.46479684,0.81106061,2.7624691,21.522518,4,0.21052632,12,36,1,19,2,4,0.21052632,23,0,12.957819,10.706315,9.850853,11.380469,8.6983776,6.0095506,4.6873927,6.6329932,0,0,0.71561325,8,0,-0.8573184,-0.38977215,0.072512113,2.5076005,-0.96313459,-0.26386139,0.13888791,2.5928113,-0.49934459,-0.20508878,0.18149824,2.7926025,2.0011368,5.7698746,5.7698746,3.7446098,3.7446098,-3.9335742,0,7.1437979,7.3827562,0,14,14,1,0,14.409972,6.9632001,3.75,9.9138269,4.6744938,2.471911,2.5745623,2,0,1,0,3.135,-3.1289501,7.5068183,0,1,12,1,2,3,0,0,0,0.62120569,-0.62120569,0.38870171,0.50756174,0,0,70.007462,0,12.949531,0,0,162.50203,0,0,0,0,13.566921,0,0.89763016,0.67973483,0.052376688,0.10236987,0.3202652,0.049993183,232.50949,176.06894,13.566921,26.516451,82.956993,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,259.02594,0,0,0,259.02594,0,4,0,2,0,0,0.83333331,2.9066999,0,8.3830976,23.862217,0,6.37115,65.794373,4.4107962,176.43184,0,0,7.3421001,23.862217,3.1243138,0,10.781946,0,176.43184,5.2587838,65.794373,20.309999,0.52150291,5.2479277,2.7719343,8.0837584,259.02594,310.47775,13.566921,0,0,0,232.50949,12.949531,13.566921,239.31799,575,26,88 O=C(OCC(O)C)C=C,2-Propenoic acid 2-hydroxypropyl ester (9CI),DSSTox2DMolFile,4.5900002,999-61-1,19.63393,1,1,0,0,2,0,0,0,19,1,3,9,5,27.226679,1.4329832,0,0,6,0,0,10,0,0,3,0,0,3.0924878,-2.4995689,-0.49334681,0.59440863,2.5099466,-2.5962555,-0.54278648,0.48031443,2.4386964,-2.2813201,-0.39810798,0.67665952,2.7200196,13.80607,3,0.375,0,18,2,8,3,4,0.5,16,0,7.276021,5.3326244,4.0689139,4.5689139,4.1639023,2.6376443,1.6825219,2.1009536,1,1,0.83387703,6,0,-0.79169512,-0.4144018,0.09061823,2.019639,-0.90957326,-0.30057952,-0.0083752377,1.9786932,-0.52362198,-0.22074598,0.1641521,2.2291508,3.6870608,5.3655038,4.089468,0.59514695,0.59514695,-0.72536457,0,1.8562697,3.3460166,0,14,14,1,0,9,4.8395061,5.8775511,7.2997561,3.809427,4.4933958,3.0897653,3,1,1,0,0.48899999,-0.61961001,3.3747764,0,1,0,1,0,3,0,0,0,0.77489179,-0.77489179,0.3819688,0.38108876,58.816898,15.808495,0,30.516994,0,14.708499,0,0,0,0,0,13.566921,16.070677,0,0.70334774,0.19826007,0.19826007,0.29665226,0.80173993,0.098392189,105.14239,29.637598,29.637598,44.346096,119.85088,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,149.48848,0,0,0,149.48848,0,3,0,0,0,0,0.22222222,0.0964,25.385227,7.7454643,41.330753,20.926258,0,0,0,17.643185,0,65.426811,3.28368,34.862103,25.385227,0,6.4686494,0,17.643185,28.671722,65.426811,46.529999,0.71696228,4,2.4643669,5.9662862,149.48848,143.98166,13.566921,0,0,0,105.14239,17.212255,27.133842,130.14299,104,7,34 P(=O)(O)(O)CNCC(=O)O,Glycine N-(phosphonomethyl)-,DSSTox2DMolFile,4.5710001,1071-83-6,19.354343,0,0,2,4,6,0,0,0,18,6,12,10,2,34.694122,1.9274513,0,0,3,0,0,8,0,1,5,1,0,3.2164783,-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 Brc1cnc(N)cc1,5-Bromo-2-pyridylamine,DSSTox2DMolFile,2.99,1072-97-5,17.383965,1,1,0,0,1,0,6,0,13,1,2,8,5,22.886435,1.7604951,0,1,5,0,0,5,0,2,0,0,0,2.2646422,-2.1553738,-0.55034399,0.57757378,2.0994565,-2.3271167,-0.370976,0.88348758,2.2645445,-1.8170122,-0.23612945,0.95378315,2.4429581,7.4160352,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7205758,2.7320509,3.2760208,3.7876937,2.9518201,1.1993587,1.7247449,0,0,1.1439809,5,0,-0.78981179,-0.35287187,0.035147209,1.8255514,-1.3346795,-0.25335246,0.32259741,1.9942355,-0.40796638,-0.14891402,0.38807926,2.1598175,3.3249753,4.3488207,1.1033041,1.1420139,1.1492994,-1.6446612,0,3.4251795,3.486192,0.016968342,14,8.762928,1.0897992,0.010202735,6.125,2.52,1.8,5.6103377,2.2756267,1.605281,1.5958793,2,2,1,0,1.204,-1.24927,3.5757151,1,1,6,1,1,0,0,0,0,0.35622659,-0.35622659,0.42319486,0.64351362,31.616989,2.2522078,20.299505,11.190562,0,0,0,43.624847,17.742489,0,0,5.6825762,0,0,0.95708323,0.50638419,0.042916782,0.042916782,0.49361581,0,126.72661,67.049911,5.6825762,5.6825762,65.359268,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,132.40918,0,0,0,132.40918,0,3,0,1,0,0,0.375,1.4263,32.897186,16.78553,0,0,0,3.0551045,0,52.500725,0,48.282013,3.6349399,0,16.78553,3.0551045,0,2.3279202,85.397911,0,45.954094,38.91,0.8112781,4,1.9905418,5.649457,132.40918,146.832,5.6825762,0,0,17.742489,97.793549,11.190562,23.425066,173.013,62,7,36 P(=O)(OCC)(OCC)Cc1ccccc1,Phosphonic acid (phenylmethyl)- diethyl ester,DSSTox2DMolFile,2.832,1080-32-6,36.73148,1,0,0,1,3,0,6,0,32,0,3,15,11,47.704498,1.4907656,0,0,11,0,0,17,0,0,3,1,0,2.41504,-2.5332427,-0.413091,0.4181582,2.5737734,-2.4575982,-0.43245029,0.49448493,2.784349,-2.2575896,-0.24427608,0.53936177,2.8598676,30.854519,6,0.40000001,6,32,0,15,6,6,0.40000001,26,0,11.148418,10.074457,7.5080719,8.2342043,7.1996188,6.847652,3.6784506,4.6389585,0,0,0.81764448,8,0,-0.77871561,-0.38503587,0.016421029,2.3955433,-1.2928551,-0.2575846,0.079910181,2.549149,-0.51723373,-0.16560987,0.098594718,2.6610956,3.7805727,6.8997717,6.8997717,2.0953472,2.0953472,-2.6147048,1.2696908,3.0649521,6.3406425,0,14,14,1,0,13.066667,6.5540166,4.5714288,12.431448,6.2118759,4.3194504,5.1481743,3,0,1,0,1.923,-2.0337,6.4657307,0,1,6,1,1,6,0,0,0,0.84887964,-0.84887964,0.37124318,0.37223989,92.642426,0,44.116947,0,0,17.329008,13.666999,47.425484,0,0,0,15.729136,0,9.3319435,0.76666403,0.30172318,0.104316,0.23333596,0.69827682,0.12901996,184.18486,72.486565,25.061081,56.057087,167.75539,30.996006,0.5,1,0,0,0,0,1,0,0,0,1,0,240.24194,0,0,0,240.24194,0,4,1,1,0,0,1,2.6489,22.433765,0,13.843261,41.852516,3.185575,0,0,88.215919,0,97.490746,6.0523,36.277027,0,0,3.185575,0,104.25517,41.852516,81.4515,35.529999,0.56650949,4.9068904,2.8231602,7.5178823,240.24194,258.1709,25.061081,0,0,0,201.51387,13.666999,25.061081,228.228,384,18,68 S=P(OC)(OC)O,Phosphorothioic acid O O-dimethyl ester,DougDB3DMolFile,3.5239999,1112-38-5,17.12355,1,1,0,0,3,0,0,0,14,1,4,7,2,26.896597,1.9211855,0,0,2,0,0,7,0,0,3,1,1,3.3604352,-2.3448067,-0.26384398,0.05790012,2.3844068,-2.2751009,-0.017159348,0.123,2.6092894,-2.0584118,0.1057,0.35414246,2.7227979,17.82445,2,0.33333334,0,13,0,6,4,2,0.33333334,13,0,5.9142137,5.8300958,2,2,3.1213202,4.1551094,0,0,0,0,1.1281285,4,0,-0.70471835,-0.408041,-0.10209988,1.8012527,-0.80443555,-0.23633228,-0.037,1.9566126,-0.48716274,-0.10413286,0.14560913,2.1016879,4.5491552,6.9300518,4.0112805,-0.13835898,-0.17946818,-0.53188211,1.3098025,0,3.1701846,-0.99773329,4.356379,14,1.0161971,10.61715,7,2.34375,2.6666667,11.087384,4.0207996,4.9784536,6.3685927,3,1,1,0,0.352,-0.77403998,3.1895025,0,1,0,1,0,2,0,0,0,0.84932542,-0.84932542,0.4275102,0.53475285,0,0,0,0,71.316856,0,15.590208,15.729136,0,0,9.3319435,0,0,33.008488,0.17286289,0.40054432,0.22768143,0.82713711,0.59945565,0.59945565,25.061081,58.069569,33.008488,119.91555,86.907066,86.907066,0.5,1,0,0,0,0,1,0,0,0,1,0,144.97664,0,0,0,144.97664,0,2,0,0,0,0,0.71428573,0.49599999,21.306969,0,56.537235,0,0,70.767738,0,0,0,12.927135,3.0521801,13.843261,21.306969,0,0,0,0,0,126.38885,70.779999,0.80309099,3.5849626,1.7723389,5.2655835,144.97664,119.71952,9.3319435,0,0,0,71.316856,48.598694,25.061081,142.11501,44,6,28 O=C(C)c1ccncc1,Ethanone 1-(4-pyridinyl)-,DSSTox2DMolFile,2.858,1122-54-9,18.889551,1,1,0,0,2,0,6,0,16,0,2,9,6,24.697031,1.5435644,0,0,7,0,0,7,0,1,1,0,0,2.2906082,-2.2071505,-0.62218964,0.70581025,2.2623415,-2.1932595,-0.53807992,0.732306,2.2956345,-1.9452595,-0.49986199,0.85431087,2.5394826,9.9304485,1,0.11111111,6,16,1,9,1,1,0.11111111,9,0,6.6902347,5.1648631,4.309401,4.9831276,4.3045306,2.7145388,1.9940169,2.7271802,0,0,0.76475644,5,0,-0.74767786,-0.35660422,0.096620642,1.9733872,-0.77937484,-0.26386139,0.16445385,2.0454066,-0.46806654,-0.21605732,0.19305076,2.2552218,3.6631474,3.4000421,3.4000421,1.2740449,1.2763863,-1.6357858,0,3.9655585,3.5458632,0.005461202,14,9.2603331,1.0344807,0.0032646989,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,2,0,1,0,0.52700001,-0.43900999,3.6301837,0,1,6,1,1,1,0,0,0,0.53364068,-0.53364068,0.32528681,0.54591942,33.825527,70.007462,0,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.85366166,0.14633837,0.14633837,0.14633837,0.85366166,0,112.29151,19.249496,19.249496,19.249496,112.29151,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,131.541,0,0,0,131.541,0,3,1,1,0,0,0.11111111,1.2842,0,22.473141,0,0,27.047791,0,0,69.71508,0,33.326015,3.42415,23.862217,16.78553,0,3.185575,0,69.71508,5.6876111,33.326015,29.959999,0.7642045,4.1699252,2.1498685,6.0047355,131.541,149.1756,19.249496,0,0,0,103.83299,8.458519,19.249496,121.139,88,9,40 Clc1ccc(C(=O)OC)cc1,Benzoic acid p-chloro- methyl ester (8CI),DSSTox2DMolFile,4.1560001,1126-46-1,22.531551,1,1,0,0,1,0,6,0,18,0,1,11,8,29.407166,1.6337314,0,0,8,1,0,7,0,0,2,0,0,2.3070953,-2.2095704,-0.58170974,0.59742779,2.2264516,-2.2524273,-0.33769226,0.81256694,2.3119428,-1.9476761,-0.32574779,0.85639977,2.5145395,10.946449,1,0.090909094,6,18,1,11,1,2,0.18181819,11,0,8.2675848,6.7597909,4.809401,5.5604777,5.236382,3.4548104,2.0713673,2.9663265,0,0,0.88462341,7,0,-0.74642056,-0.39462313,0.039121449,2.0154183,-0.83107442,-0.22070681,0.20351121,2.1336088,-0.48248884,-0.15812244,0.24554515,2.3098123,2.7045102,3.6188023,3.6188023,2.529794,2.529794,-2.5987866,0,4.4527211,4.3184519,0,14,14,1,0,9.090909,4.1326532,2.5,7.538136,3.3559635,1.9925083,2.2997916,2,0,1,0,2.4389999,-2.5009,4.4438801,0,1,6,1,1,1,0,0,0,0.63671547,-0.63671547,0.46459571,0.46380255,63.233978,6.7282863,0,35.658428,0,14.708499,0,0,29.581947,0,0,0,16.070677,0,0.81456298,0.27504593,0.096821912,0.18543704,0.72495407,0.088615127,135.20264,45.652622,16.070677,30.779177,120.32919,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,165.98181,0,0,0,165.98181,0,4,0,1,0,0,0.81818181,2.1266,0,7.7454643,10.999887,0,27.047791,35.383869,3.5006065,70.572739,0,39.148643,4.27915,34.862103,0,0,6.6861815,0,70.572739,7.7454643,74.532509,26.299999,0.68403846,4.4594316,2.5117786,6.5841622,165.98181,184.86848,13.566921,0,0,0,135.20264,17.212255,13.566921,170.595,160,13,50 O(CCCC)c1ccccc1,n-Butyl phenyl ether,DSSTox2DMolFile,4.4159999,1126-79-0,27.737103,1,0,0,1,1,0,6,0,25,0,1,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,1.9786843,-2.5725968,-0.60842311,0.62256277,2.527348,-2.5039053,-0.52637291,0.74349129,2.6378276,-2.3323419,-0.43495768,0.78968251,2.7664814,17.220898,4,0.36363637,6,25,0,11,4,4,0.36363637,19,0,7.9413114,6.9163198,6.5080719,7.2342043,5.4318519,4.1105895,3.6177905,4.5236034,0,0,0.69466007,8,0,-0.79292595,-0.38259774,0.060977727,2.2044334,-0.88755155,-0.26386139,0.15362568,2.3405557,-0.52829069,-0.20838632,0.16836463,2.4559603,0.97166145,2.7428532,2.7428532,2.7793913,2.7793913,-2.4097056,0,3.2521946,4.6511359,0,14,14,1,0,9.090909,5.625,3.7869823,7.1800485,4.3262544,2.8439281,2.8238833,1,0,1,0,3.2590001,-2.47946,4.7940297,0,1,6,1,1,4,0,0,0,0.33038425,-0.33038425,0.44997033,1,140.06792,8.458519,22.058474,0,0,0,0,0,0,0,0,0,0,2.503756,0.98553485,0.014465165,0.014465165,0.014465165,0.98553485,0,170.5849,2.503756,2.503756,2.503756,170.5849,0,0.5,1,0,0,0,0,1,0,0,0,1,0,173.08867,0,0,0,173.08867,0,4,0,1,0,0,1,2.8655,10.999887,0,0,20.926258,0,0,0,88.215919,37.736813,38.569443,4.6845002,0,10.999887,0,5.2434282,0,125.95274,20.926258,33.326015,9.2299995,0.68403846,4.4594316,2.7664804,6.5423551,173.08867,195.93613,2.503756,0,0,0,170.5849,0,2.503756,150.22099,182,10,46 Clc1c(C#N)c(Cl)ccc1,Benzonitrile 2 6-dichloro-,DSSTox2DMolFile,4.4200001,1194-65-6,19.780378,1,1,0,0,1,0,6,0,13,0,1,10,8,21.699345,1.6691804,0,0,7,2,0,3,0,1,0,0,0,2.5112462,-2.10253,-0.67876536,0.6712516,2.1299143,-1.9214607,-0.35644448,1.007872,2.3298311,-1.780252,-0.32925081,1.0203836,2.4588892,4.7796211,0,0,6,13,0,10,1,1,0.1,6,1,7.5604777,6.447051,3.7320509,4.5604777,4.7532187,3.3515172,1.9940169,2.8914115,0,0,0.95281124,5,0,-0.72444665,-0.41223222,0.053849392,1.8786217,-0.56091934,-0.22122145,0.40403664,2.0862966,-0.39351657,-0.15420236,0.40666747,2.2067621,2.2394149,0.97914422,0.97914422,3.5320876,3.5320876,-3.5012007,0,4.7945232,4.1164927,0,14,14,1,0,8.1000004,3.4082839,1.75,7.2246385,2.997376,1.5213184,2.1654956,1,0,1,0,2.7460001,-3.20439,4.2703481,0,1,6,1,1,1,0,0,0,0.35381076,-0.35381076,0.28863809,0.53920627,47.425484,11.248033,20.299505,0,0,0,0,0,59.163895,0,17.742489,0,0,0,1,0.49337104,0,0,0.50662899,0,155.87941,76.90638,0,0,78.973022,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.87941,0,0,0,155.87941,0,3,0,1,0,0,0,2.8650839,0,0,0,47.661102,3.185575,0,7.0012131,52.929554,0,78.297287,4.1177001,0,31.059357,0,26.788534,0,52.929554,0,78.297287,23.790001,0.72192812,4.321928,2.0822816,6.3482194,155.87941,177.35936,17.742489,0,0,0,117.83741,20.299505,17.742489,172.01399,112,13,46 BrCC(=O)c1c(OC)ccc(OC)c1,Ethanone 2-bromo-1-(2 5-dimethoxyphenyl)-,DSSTox2DMolFile,6.6479998,1204-21-3,30.390722,1,0,0,1,3,0,6,0,25,0,3,14,10,40.068489,1.6027396,0,1,10,0,0,11,0,0,3,0,0,2.5776186,-2.299701,-0.53448081,0.45200107,2.3232875,-2.3078356,-0.46998519,0.59315199,2.4169071,-2.011375,-0.32706034,0.67064101,2.6269157,18.105276,4,0.2857143,6,25,1,14,2,4,0.2857143,18,0,10.552042,9.6278639,6.4391575,7.1378284,6.7230754,5.1591864,2.3415873,3.2079082,0,0,1.0097492,7,0,-0.79055244,-0.40490496,-0.060892876,2.2178853,-0.88796467,-0.29319057,0.1470513,2.34916,-0.48424536,-0.19160254,0.15717728,2.5102108,3.758414,5.2870073,5.2870073,2.8027651,2.8027651,-2.9713817,0,4.3496413,5.5888472,0,14,14,1,0,12.071428,5.7777777,2.994329,11.272313,5.3649621,2.7684219,4.3196812,3,0,1,0,2.3399999,-2.8840799,5.8000546,1,1,6,1,1,4,0,0,0,1.0175804,-1.0175804,0.18321306,0.32202068,47.425484,19.125578,15.852162,79.775375,0,0,0,0,43.624847,0,0,0,13.566921,5.0075121,0.91721809,0.27720773,0.082781926,0.082781926,0.72279227,0,205.80345,62.199284,18.574432,18.574432,162.1786,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,224.37788,0,0,0,224.37788,0,4,1,1,0,0,0.71428573,2.2814,21.999775,5.6876111,0,18.737934,27.047791,70.767738,0,52.929554,0,56.440948,5.7670498,23.862217,21.999775,0,13.672431,0,52.929554,24.425547,116.72183,35.529999,0.59167278,4.8073549,2.6171985,7.331378,224.37788,245.61644,18.574432,0,0,0,197.34494,8.458519,18.574432,259.099,299,20,64 P(=O)(OC(C)C)(OC(C)C)C,Phosphonic acid methyl- bis(1-methylethyl) ester,DSSTox2DMolFile,2.451,1445-75-6,29.691481,1,0,0,1,3,0,0,0,28,0,3,11,7,40.712696,1.4540249,0,0,7,0,0,17,0,0,3,1,0,3.7938097,-2.601841,-0.13567066,0.08222428,2.5935521,-2.5536697,0.026534945,0.123,2.7238767,-2.33571,0.1057,0.1057,2.874136,30.854519,4,0.40000001,0,27,0,10,6,4,0.40000001,27,0,9.0689144,8.7210865,6.1547008,6.1547008,4.8330045,5.765614,2.309401,2.309401,0,0,0.8489635,6,0,-0.78819233,-0.31397516,-0.077775724,2.3209922,-1.2933977,-0.20551838,-0.037,2.4276969,-0.52623355,-0.10416008,-0.054299999,2.560631,3.8285344,6.2175508,6.2175508,0.92000216,0.92000216,-1.3714075,1.2721359,0,4.7908888,0,14,14,1,0,11,4.1326532,6.4000001,12.834567,4.9003344,7.6974111,5.7176065,3,0,1,0,1.059,-0.92022002,4.7670145,0,1,0,1,0,4,0,0,0,0.85099858,-0.85099858,0.37169507,0.37263483,117.6338,16.917038,0,0,0,30.928963,13.666999,0,0,0,0,15.729136,0,9.3319435,0.6588915,0.12272338,0.12272338,0.3411085,0.8772766,0.21838512,134.55084,25.061081,25.061081,69.657043,179.1468,44.595963,0.5,1,0,0,0,0,1,0,0,0,1,0,204.20789,0,0,0,204.20789,0,3,1,0,0,0,0.72727275,1.5891,22.433765,0,26.78056,0,0,30.496851,0,0,0,148.10353,4.5286002,36.277027,0,0,12.937299,0,0,0,178.60039,35.529999,0.64681429,4.321928,2.4386826,6.6012926,204.20789,192.05537,25.061081,0,0,0,165.4798,13.666999,25.061081,180.18399,164,10,48 C(=C)n1c2c(c3c1cccc3)cccc2,9H-Carbazole 9-ethenyl-,DSSTox2DMolFile,7.809,1484-13-5,33.074722,0,0,1,1,0,0,13,0,26,0,0,15,14,30.854715,1.1867199,0,0,14,0,0,11,0,1,0,0,0,1.8523164,-2.1681714,-0.56961292,0.63162404,2.2162585,-2.0099645,-0.4586992,0.7457366,2.4230268,-1.7938879,-0.41597363,0.80312544,2.599977,14.005277,1,0.05882353,15,28,1,17,0,1,0.05882353,12,0,10.250712,8.3504725,7.9032593,9.6733618,7.4150147,5.0183611,4.3129487,6.3400998,0,0,0.70509952,6,0,-0.84691936,-0.37696502,0.06288968,2.3914702,-0.76609641,-0.23998813,0.1469159,2.5861568,-0.39952284,-0.18663831,0.18493663,2.7462151,0,2.5458853,2.5458853,4.1430445,4.1430445,-4.110405,0,7.7768669,6.2090597,0,14,14,1,0,10.173011,4.1076388,1.5555556,6.4933,2.5275233,0.92855185,1.0941311,1,0,1,0,4.3390002,-3.6784501,6.2699485,1,1,15,1,3,1,0,0,0,0.30491114,-0.30491114,0.26272252,1,160.29349,33.698608,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,193.9921,0,0,0,193.9921,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,193.9921,0,0,0,193.9921,0,4,1,3,0,0,1,3.895,0,1.8990928,0,0,0,0,0,150.57968,17.214357,32.100792,6.5830998,0,1.8990928,0,0,9.4342031,141.14548,17.214357,32.100792,4.9299998,0.61261392,5.0874629,2.4516132,7.5514364,193.9921,258.34793,0,0,0,0,193.9921,0,0,193.24899,319,25,82 O(Cc1ccccc1)c1cc(N)ccc1,Benzenamine 3-(phenylmethoxy)-,DSSTox2DMolFile,4.3379998,1484-26-0,33.45031,0,0,1,1,1,0,12,0,28,1,2,15,13,38.394505,1.3712323,0,0,13,0,0,13,0,1,1,0,0,1.6438739,-2.3395267,-0.64092243,0.66468376,2.2942579,-2.3279095,-0.53807992,0.7757256,2.4561543,-2.046175,-0.46789271,0.82652408,2.5880735,15.467691,3,0.1875,12,29,0,16,2,3,0.1875,17,0,10.510225,8.3888578,7.4032593,8.8031187,7.3433366,4.8670788,4.0856042,5.857738,0,0,0.73467016,9,0,-0.81212485,-0.38948855,0.072920695,2.2435815,-1.3343227,-0.26386139,0.15918516,2.4167442,-0.47786239,-0.21439795,0.1810831,2.5401316,1.9685223,5.5781851,2.9339743,2.7255874,2.7255874,-2.9900637,0,6.5571651,6.110662,0,14,14,1,0,11.484375,5.915,3.8109641,7.8040509,3.8961208,2.446413,2.027035,2,2,1,0,3.0150001,-2.9240401,6.1901917,1,1,12,1,2,3,0,0,0,0.43007833,-0.43007833,0.40712813,0.75699657,65.44252,15.158071,0,22.058474,0,0,0,79.042473,0,17.742489,0,0,0,2.503756,0.98760194,0.49165541,0.012398037,0.012398037,0.50834459,0,199.44403,99.288719,2.503756,2.503756,102.65907,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,201.94778,0,0,0,201.94778,0,5,0,2,0,0,1,3.1142001,43.897076,0,0,0,3.185575,0,0,158.78867,0,28.926434,6.1833401,0,10.999887,0,8.4290028,2.7567475,212.61211,0,0,35.25,0.59002918,5,3.0020404,7.4711604,201.94778,253.37764,2.503756,0,0,17.742489,181.70154,0,20.246246,199.25299,412,17,72 O=C(Oc1c2OC(C)(C)Cc2ccc1)NC,Carbamic acid methyl- 2 3-dihydro-2 2-dimethyl-7-benzofuranyl ester,DSSTox2DMolFile,5.4039998,1563-66-2,34.627895,1,1,0,0,2,0,6,0,31,1,3,16,11,47.20229,1.5226545,0,0,12,0,0,15,0,1,3,0,0,1.9977328,-2.5738523,-0.43791693,0.4420191,2.6455486,-2.6063325,-0.24515061,0.58765632,2.6736765,-2.3446794,-0.23197185,0.61086774,2.8913825,21.848104,1,0.05882353,6,32,1,17,2,3,0.17647059,25,0,11.759149,9.6639023,7.9391575,8.6378279,7.5159683,5.2217445,3.4511237,4.2449651,0,0,0.80792856,8,0,-0.82073557,-0.40193436,-0.070124172,2.484503,-1.1624445,-0.24984281,0.11126573,2.5842128,-0.52606499,-0.18288645,0.12164276,2.7392156,3.4673486,7.0424685,4.60744,1.7381524,1.7381524,-2.5541096,0,4.6559277,6.1008515,0,14,14,1,0,12.456747,4.704,2.8311112,9.6493835,3.576375,2.1223438,2.1568635,4,1,1,0,2.2119999,-2.4609301,6.0418873,0,1,10,1,2,1,0,0,0,1.0371073,-1.0371073,0.37408936,0.32126653,92.642426,15.808495,16.917038,33.89946,0,0,19.199511,15.808495,0,0,0,19.249496,2.503756,2.503756,0.80114383,0.18333893,0.11099958,0.19885616,0.81666106,0.087856568,175.07591,40.065502,24.25701,43.45652,178.46693,19.199511,0.5,1,0,0,0,0,1,0,0,0,1,0,218.53244,0,0,0,218.53244,0,4,0,2,0,0,0.125,2.1182699,40.010525,7.3166366,0,0,3.185575,51.765594,0,52.929554,0,101.0011,5.99367,23.862217,21.999775,18.01075,13.672431,0,71.797958,7.3166366,99.549217,47.560001,0.56510133,5.0874629,2.7936115,7.7074618,218.53244,255.14137,16.070677,0,0,5.6825762,175.07591,21.703266,21.753254,221.256,425,22,84 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,6.5040002,1582-09-8,41.727688,0,0,2,3,0,0,6,0,39,0,0,23,18,76.515198,1.9619281,0,0,13,0,3,16,0,3,4,0,0,3.1602342,-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 C(=C)CCCCCCC=C,1 9-Decadiene,DSSTox2DMolFile,5.678,1647-16-1,29.602274,0,0,1,2,0,0,0,0,28,0,0,10,10,26.328007,0.94028598,0,0,10,0,0,18,0,0,0,0,0,2.6567321,-2.6670189,-0.65799117,0.68656349,2.6004946,-2.4935112,-0.54140109,0.80104703,2.7733133,-2.4123509,-0.51559985,0.82808661,2.8574688,19.677727,7,0.77777779,0,27,2,9,7,7,0.77777779,25,0,7.6568542,6.8115549,6.8115549,7.6568542,4.9142137,4.1329932,4.1329932,4.9142137,0,0,0.62146503,9,0,-0.79890609,-0.38795072,0.10098368,2.332361,-0.61705941,-0.25278056,0.19907348,2.4914908,-0.53078514,-0.20592053,0.21851914,2.5637047,0,1.3676875,1.3676875,4.3799572,4.3799572,-4.3727164,0,1.3862942,4.5601645,0,14,14,1,0,10,9,9.1428576,8.4161806,7.4134278,7.3991551,6.2392745,0,0,1,0,5.2670002,-4.2884202,4.7513609,0,1,0,1,0,7,0,0,0,0.062112086,-0.062112086,0.4191443,0.42096576,94.850967,0,0,0,0,0,0,90.433891,0,0,0,0,0,0,1,0.48808029,0,0,0.51191968,0,185.28485,90.433891,0,0,94.850967,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,185.28485,0,0,0,185.28485,0,5,0,0,0,0,0,3.6989999,0,0,0,0,0,0,0,35.286369,113.21043,64.201584,4.8095999,0,0,0,0,0,148.4968,0,64.201584,0,0.68007702,4.1699252,2.9572949,6.2278051,185.28485,193.2691,0,0,0,0,185.28485,0,0,138.254,165,7,34 O(CCC#N)CCC#N,Propanenitrile 3 3'-oxybis-,DougDB3DMolFile,1.52,1656-48-0,18.896343,1,0,0,1,3,0,0,0,17,0,3,9,4,27.977093,1.6457114,0,0,6,0,0,8,0,2,1,0,0,2.6126723,-2.4617271,-0.40697268,0.29267091,2.467099,-2.4887116,-0.26949704,0.36961085,2.4458196,-2.239224,-0.12176258,0.48884022,2.6765387,11.981656,4,0.5,0,16,0,8,6,6,0.75,14,2,6.9497476,5.1311026,3.8284271,4.2426405,4.4142137,2.7316706,1.7071068,2,0,0,0.77630508,8,0,-0.80717134,-0.39952284,0.031171612,1.9726698,-0.82866532,-0.30221996,0.11255377,1.980153,-0.51469201,-0.15239744,0.17436028,2.1728189,4.9271708,5.1971116,5.1971116,0.23378256,0.23378256,-0.81935513,0,2.1966026,3.3557208,0,14,14,1,0,9,8,8,6.2261758,5.2414379,4.9674239,3.6260128,3,0,1,0,-0.63999999,-0.25176001,3.554173,0,1,0,1,0,6,0,0,0,0.74304074,-0.74304074,0.21310855,0.47303125,0,40.59901,31.616989,44.116947,0,0,0,0,0,0,35.484978,0,0,2.503756,0.98377573,0.24616589,0.016224267,0.016224267,0.75383413,0,151.81793,37.988735,2.503756,2.503756,116.33295,0,0.5,1,0,0,0,0,1,0,0,0,1,0,154.32169,0,0,0,154.32169,0,4,0,0,0,0,1,0.83036798,0,0,10.999887,137.17473,0,0,0,0,37.736813,0,3.1278999,10.999887,62.118713,0,33.203491,0,37.736813,41.852516,0,56.810001,0.71696228,4,2.7942088,5.9168892,154.32169,149.52756,37.988735,0,0,0,75.73394,40.59901,37.988735,124.143,120,6,30 O=C(O)[C@@]1(C)C2[C@@](C)(c3c(cc(C(C)C)cc3)CC2)CCC1,(1R-(1alpha 4Abeta 10aalpha))-1 2 3 4 4a 9 10 10a-octahydro-7-isopropyl-1 4a-dimethylphenanthren-1-carboxylic acid,DSSTox2DMolFile,4.973,1740-19-8,55.474205,0,0,2,2,2,0,6,0,50,2,4,22,19,59.148312,1.1829662,0,0,20,0,0,28,0,0,2,0,0,1.8457791,-2.8869457,-0.34530881,0.34836438,2.8711131,-2.8303406,-0.26522124,0.41900221,2.9373269,-2.6373377,-0.17543764,0.51327038,3.1215572,31.567797,2,0.083333336,6,52,1,24,2,2,0.083333336,45,0,16.120956,14.277747,13.422285,14.120955,10.287365,8.6553993,8.2276678,9.1326647,3,1,0.73827481,10,0,-0.78942358,-0.33710116,-0.051314186,3.0964861,-0.88433498,-0.25053275,0.038866591,3.1875458,-0.52582645,-0.15649715,0.081098586,3.3391008,2.2864785,6.7548246,3.9472437,5.4819117,5.6642361,-5.8072643,0,4.0194583,8.9686203,-0.9903298,4.989655,14,1.0559919,2.7654335,16.84375,5.8171744,2.6063101,14.411788,4.9381514,2.1998484,3.2348905,2,1,1,0,4.974,-6.0515099,8.9306688,0,1,16,1,3,2,1,0,0,0.50542188,-0.50542188,0.5945453,0.5176366,201.09335,0,0,0,0,0,14.708499,54.051102,0,13.566921,0,0,13.566921,0,0.90479231,0.27336213,0.045681898,0.095207669,0.72663784,0.049525768,268.71136,81.184944,13.566921,28.275419,215.80185,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,296.98679,0,0,0,296.98679,0,5,0,3,0,0,0.40909091,4.90487,0,7.7454643,23.862217,25.385227,13.967521,18.868406,4.4107962,52.929554,75.473625,133.30406,8.9287796,23.862217,0,29.796022,13.967521,0,147.27158,7.7454643,133.30406,37.299999,0.46637034,5.5849624,3.0457075,8.6401606,296.98679,368.72177,0,0,0,0,255.14445,14.708499,27.133842,300.44199,943,45,124 Oc1c(CC=C)cccc1,Phenol 2-(2-propenyl)-,DSSTox2DMolFile,3.9790001,1745-81-9,23.309931,1,1,0,0,1,0,6,0,20,1,2,10,9,24.689957,1.2344978,0,0,9,0,0,10,0,0,1,0,0,2.2968578,-2.3342016,-0.64982438,0.69154119,2.295495,-2.2168734,-0.54178518,0.79448396,2.4421301,-2.040453,-0.50133419,0.84636533,2.5955091,10.93207,2,0.2,6,20,1,10,2,2,0.2,13,0,7.3973413,5.7481785,5.3009648,6.3973413,4.842535,3.2210071,2.9974003,4.2651849,0,0,0.71391344,6,0,-0.76422012,-0.38734242,0.095286474,2.1107373,-0.76212955,-0.26195246,0.16870722,2.2777445,-0.46835849,-0.2074464,0.21396598,2.4024925,0.87024409,3.6949406,1.8935934,2.1186676,2.1183677,-1.95345,0,3.9451318,4.1199608,-0.0029260272,9.5324488,14,1.0201937,0.0017469513,8.1000004,4,2.2857144,5.6771994,2.6777439,1.4730201,1.5202086,1,1,1,0,2.5179999,-2.1810901,4.2366505,0,1,6,1,1,2,0,0,0,0.21826965,-0.21826965,0.58277196,0.87175053,33.825527,15.808495,8.458519,0,0,0,0,76.833931,0,0,13.566921,0,0,0,1,0.60878706,0,0,0.39121297,0,148.49339,90.400856,0,0,58.092545,0,0.5,1,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,1,2.1206701,25.385227,0,0,0,3.185575,18.868406,0,88.215919,0,37.344223,4.2007799,0,25.385227,0,8.4290028,0,107.08433,0,32.100792,20.23,0.72192812,4.321928,2.3375406,6.3134742,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,134.17799,121,11,44 Cl/C=C(/OP(=S)(OCC)OCC)\c1c(Cl)ccc(Cl)c1,Phosphorothioic acid O-(2-chloro-1-(2 5-dichlorophenyl)ethenyl) O O-diethyl ester,DSSTox2DMolFile,6.1430001,1757-18-2,45.931103,0,0,2,3,3,0,6,0,34,0,3,20,15,67.141441,1.9747484,0,0,12,3,0,14,0,0,3,1,1,2.7323041,-2.4580643,-0.53146821,0.54179889,2.5003798,-2.4072921,-0.251782,0.78474182,2.6894133,-2.209074,-0.2472458,0.80117697,2.802114,28.652899,7,0.34999999,6,34,1,20,6,7,0.34999999,27,0,15.173362,14.916426,7.7236147,8.552042,9.452837,9.5472794,3.6909225,4.6221218,0,0,1.0118301,9,0,-0.72655749,-0.38603267,0.018676275,2.3336835,-0.80775052,-0.2299896,0.25516325,2.5210569,-0.51723373,-0.12070206,0.31719196,2.6425531,5.0199089,5.6997213,5.6997213,5.3420115,5.3420119,-5.8073344,1.3061734,4.7885752,8.7217302,1.0473299e-006,14,12.979916,1.0000155,6.2438141e-007,18.049999,8.4444447,5.3789063,22.173676,10.486715,6.7327003,11.626451,3,0,1,1,5.3790002,-5.9917402,9.075388,0,1,7,1,1,7,1,0,0,1.2821627,-1.2821627,0.25971103,0.35701218,108.45092,27.159195,0,8.458519,44.116947,0,15.590208,0,88.745842,0,4.6659718,9.3319435,0,33.008488,0.6994428,0.39982632,0.12470379,0.30055717,0.60017371,0.17585339,237.48045,135.75224,42.340431,102.04758,203.77579,59.707157,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,339.52805,0,0,0,339.52805,0,5,0,1,0,0,0.80000001,5.8446999,0,0,63.458866,41.852516,3.185575,0,7.0012131,76.131195,0,197.0251,8.8914003,20.764891,0,0,10.186788,5.2434282,70.887772,41.852516,239.71907,59.779999,0.4689956,5.321928,3.0233731,8.380043,339.52805,357.30109,13.997915,0,0,0,276.93143,48.598694,13.997915,375.63998,807,29,94 Brc1cc(C=O)c(O)cc1,Benzaldehyde 5-bromo-2-hydroxy-,DSSTox2DMolFile,5.1890001,1761-61-1,20.307964,1,1,0,0,2,0,6,0,15,1,3,10,7,25.342234,1.6894822,0,1,7,0,0,5,0,0,2,0,0,2.4306309,-2.1600199,-0.6548816,0.67463928,2.1746197,-2.0351844,-0.41806027,0.88730741,2.3607841,-1.8404976,-0.34370893,1.0009722,2.5024402,7.714035,1,0.1,6,15,1,10,1,1,0.1,8,0,7.5604777,6.6288238,3.809401,4.5604777,4.736382,3.4679985,2.0267091,2.8745749,0,0,1.114836,5,0,-0.75896281,-0.41348711,0.094455525,1.9598211,-0.77436942,-0.24226303,0.26166946,2.1455302,-0.4275361,-0.17475456,0.40407687,2.282726,2.7059937,4.4613476,2.3938043,2.2709217,2.1983964,-2.3163717,0,4.2831559,4.0366659,-0.36149454,7.2470627,14,1.9239454,0.26746243,8.1000004,3.4082839,1.9911112,7.3404922,3.0515344,1.7650998,2.2399764,2,1,1,0,2.358,-2.1194301,4.1894178,0,1,6,1,1,1,0,0,0,0.52191651,-0.52191651,0.45261827,0.54237247,49.677692,2.2085397,8.458519,0,22.058474,0,0,43.624847,0,0,13.566921,0,13.566921,0,0.76740044,0.46198618,0.088578947,0.23259957,0.53801382,0.14402062,117.53652,70.75869,13.566921,35.625397,82.403229,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.16191,0,0,0,153.16191,0,3,1,1,0,0,0.80000001,1.9672,25.385227,0,20.14522,0,27.047791,3.0551045,0,52.929554,0,51.197521,4.1194301,23.862217,25.385227,3.0551045,8.4290028,0,52.929554,0,66.099312,37.299999,0.72192812,4.321928,2.1862772,6.3334241,153.16191,175.79178,13.566921,0,0,0,103.9696,22.058474,27.133842,201.019,115,12,46 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C(C(=O)OC)C2C(=O)OC,5-Norbornene-2 3-dicarboxylic acid 1 4 5 6 7 7-hexachloro- dimethyl ester (8CI),NIH3DMolFile,5.3829999,1773-89-3,40.982346,0,0,2,2,2,0,0,0,29,0,2,21,14,55.317924,1.9075147,0,0,11,6,0,8,0,0,4,0,0,2.6629579,-2.5027812,-0.54690433,0.42869735,2.9287028,-2.6297996,-0.1975977,0.71338534,2.8273735,-2.3010657,-0.09440095,0.81921965,3.1389289,17.013657,2,0.090909094,0,30,3,22,2,4,0.18181819,27,0,16.378315,15.091054,6.6547008,6.9641018,9.5281448,7.7727075,2.7380338,2.9880338,4,4,1.1859488,7,0,-0.75082791,-0.42179152,-0.060588855,2.6831956,-0.9020111,-0.27023685,0.31155834,2.6916835,-0.50114566,-0.11428822,0.40083569,2.9411364,6.1889396,5.7436118,5.7436118,4.7931156,4.7931156,-5.5610962,0,3.016819,7.8721333,0,14,14,1,0,17.355371,5,1.685744,22.616693,6.6016412,2.2480071,7.1098714,4,0,1,0,4.1873598,-5.50208,8.1003666,1,1,8,1,2,3,0,0,0,1.7038823,-1.7038823,0.16057532,0.17523827,0,9.0394926,4.4170794,71.316856,0,29.416998,0,0,118.32779,59.163895,0,0,32.141354,0,0.80990154,0.64736825,0.099255793,0.19009849,0.35263172,0.090842701,262.26511,209.63304,32.141354,61.558353,114.19043,29.416998,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,323.82346,0,0,0,323.82346,0,4,1,2,0,0,0.2857143,3.4103,0,15.490929,69.724205,0,8.8215923,77.768951,0,0,0,234.89186,8.1349001,69.724205,0,8.8215923,7.0012131,0,0,15.490929,305.65961,52.599998,0.46827638,5.4594316,2.576237,8.5703764,323.82346,344.73239,27.133842,0,0,0,262.26511,34.424511,27.133842,416.89899,729,50,120 FC(F)(F)c1cc([N+](=O)[O-])c(N(CCCC)CC)c([N+](=O)[O-])c1,p-Toluidine N-butyl-N-ethyl-alpha alpha alpha-trifluoro-2 6-dinitro-,DSSTox2DMolFile,6.5250001,1861-40-1,41.727688,0,0,2,3,0,0,6,0,39,0,0,23,18,76.515198,1.9619281,0,0,13,0,3,16,0,3,4,0,0,3.1151929,-2.6468494,-0.25828469,0.052925855,2.5890961,-2.6628897,0.033500001,0.42019999,2.6619647,-2.3775089,0.1057,0.33669999,2.8556566,25.592312,7,0.30434781,6,39,2,23,6,8,0.34782609,31,0,17.784092,12.591655,8.4831276,9.052042,10.628447,6.9194336,4.3189139,5.0025487,0,0,0.97364116,10,0,-0.82378995,-0.41828468,-0.1171416,2.6406236,-0.98098391,-0.1265,0.26019999,2.7183931,-0.52814001,-0.054299999,0.1767,2.8581979,7.3660464,4.8643928,4.8643928,4.4318151,4.4318151,-4.793386,0,5.7118258,7.6614666,0,14,14,1,0,21.043478,8.909091,5.5,16.33699,6.8311534,4.1775932,4.8521953,7,0,1,0,4.4337602,-5.3207102,7.5288539,0,1,6,1,1,7,0,0,0,1.7728769,-1.7728769,0.23632483,0.14567782,90.433891,82.480606,0,6.6995511,0,0,22.444605,0,0,0,35.725906,0,67.862099,0,0.70453888,0.33891425,0.22202794,0.29546112,0.66108578,0.073433176,215.33995,103.58801,67.862099,90.306702,202.05865,22.444605,0.5,1,0,0,0,0,1,0,0,0,1,0,305.64667,0,0,0,305.64667,0,5,1,1,0,0,1,4.4597001,3.1243138,14.171232,0,138.74918,3.185575,0,7.7595162,35.286369,37.736813,119.80261,7.76648,14.171232,44.880341,112.75385,3.185575,8.2702427,73.023178,36.879158,66.652031,94.879997,0.42622864,5.523562,3.0235775,8.8077784,305.64667,327.79425,0,0,0,0,237.78456,67.862099,0,335.28198,1098,37,112 ClCC(CCl)=C,1-Propene 3-chloro-2-(chloromethyl)- (9CI),DSSTox2DMolFile,5.8200002,1871-57-4,15.400758,1,1,0,0,0,0,0,0,12,0,0,6,6,17.509775,1.4591479,0,0,4,2,0,6,0,0,0,0,0,2.8371687,-2.3122272,-0.074356884,0.049540415,2.317168,-2.2971957,0.123,0.50870305,2.3700299,-2.0283051,0.1057,0.45045349,2.610673,7.3992419,2,0.40000001,0,11,1,5,4,2,0.40000001,10,0,4.9915638,4.8891072,2.6213202,2.9915638,2.8080604,2.6642277,1.0606601,1.3938469,0,0,0.99192911,4,0,-0.74362946,-0.24291272,-0.11045959,1.7698025,-0.77079803,-0.056564357,0.28592551,1.9012411,-0.4469392,-0.054299999,0.2683557,2.0649004,0.70319879,1.6780833,1.6780833,2.2079344,2.2079344,-1.7572126,0,0.69314641,2.7198629,0,14,14,1,0,6,3.2,3,8.4989452,4.891922,4.9387641,6.9293628,0,0,1,0,1.978,-1.62692,2.9853513,1,1,0,1,0,2,0,0,0,0.23623583,-0.23623583,0.5,0.46072698,0,0,36.239403,0,0,0,0,31.616989,0,59.163895,0,0,0,0,1,0.71469593,0,0,0.28530407,0,127.02029,90.780884,0,0,36.239403,0,0.5,1,0,0,0,0,1,0,0,0,1,0,127.02029,0,0,0,127.02029,0,2,1,0,0,0,1,2.0202,0,0,0,38.366875,0,3.185575,0,0,0,110.39808,3.0580001,0,0,0,3.185575,0,0,38.366875,110.39808,0,0.85240519,3.321928,1.8256052,4.7600174,127.02029,119.91784,0,0,0,0,127.02029,0,0,124.99799,31,4,20 Clc1nc(NC(C)C)nc(NCC)n1,1 3 5-Triazine-2 4-diamine 6-chloro-N-ethyl-N'-(1-methylethyl)-,DSSTox2DMolFile,4.158,1912-24-9,31.095102,1,0,0,1,3,0,6,0,28,2,5,14,6,45.693329,1.6319046,0,0,8,1,0,14,0,5,0,0,0,2.3877809,-2.5558128,-0.47753814,0.49533015,2.4969776,-2.5873909,-0.49571955,0.54114443,2.5179267,-2.290328,-0.28576091,0.64260083,2.7637918,21.004898,4,0.2857143,6,28,0,14,2,4,0.2857143,22,0,10.552042,9.2599916,5.7844572,6.0165076,6.6133924,4.9126234,1.8618073,1.8618073,0,0,0.87970531,8,0,-0.80597574,-0.37315589,0.0577241,2.2387769,-0.98522443,-0.36646158,0.13634099,2.2830887,-0.51534885,-0.19533531,0.18563391,2.5020885,8.0900822,6.2992883,2.7379508,0.63057578,0.63057578,-2.085413,0,3.8592329,5.7080555,0,14,14,1,0,12.071428,5.7777777,4.3878117,10.062126,4.7429299,3.5598817,3.4088545,5,2,1,0,0.60500002,-3.56426,5.572866,0,1,6,1,1,4,0,0,0,0.91539979,-0.91539979,0.24929495,0.20298113,88.225349,26.999058,0,0,44.864918,0,0,29.581947,0,0,28.41288,0,0,0,0.79427701,0.26592866,0,0.20572296,0.73407131,0.20572296,173.21924,57.994827,0,44.864918,160.08932,44.864918,0.5,1,0,0,0,0,1,0,0,0,1,0,218.08415,0,0,0,218.08415,0,4,1,1,0,0,0.78571427,1.7771,0,86.37809,3.9819686,18.439579,0,0,2.6429517,0,0,142.92488,5.7759399,0,50.35659,0,6.6249204,39.819687,0,18.439579,139.12669,62.73,0.59167278,4.8073549,2.778615,7.3066096,218.08415,229.14037,17.047728,0,0,11.365152,144.80635,44.864918,28.41288,215.688,319,16,64 Clc1c(N)c(Cl)c(C(=O)O)nc1Cl,2-Pyridinecarboxylic acid 4-amino-3 5 6-trichloro-,DSSTox2DMolFile,3.6400001,1918-02-1,22.904379,1,1,0,0,3,0,6,0,16,3,6,13,7,34.98045,2.1862781,0,0,6,3,0,3,0,2,2,0,0,2.7396185,-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 ClC(Cl)(Cl)c1nc(Cl)ccc1,Pyridine 2-chloro-6-(trichloromethyl)-,DSSTox2DMolFile,4.368,1929-82-4,22.380379,0,0,1,1,1,0,6,0,14,0,1,11,8,25.038307,1.7884505,0,0,6,4,0,3,0,1,0,0,0,2.4958949,-2.1673136,-0.5010702,0.52171934,2.2755237,-2.0202351,-0.33865586,0.74576658,2.5027204,-1.8703645,-0.27472034,0.77138138,2.5682666,6.2796211,0,0,6,14,0,11,2,1,0.090909094,8,0,8.4831276,8.214838,3.2320509,3.7760208,4.9990187,4.2090173,1.4940169,2.1051717,0,0,1.1440312,5,0,-0.71862727,-0.35309261,0.012389712,1.9195569,-0.71473807,-0.18392235,0.51784277,2.1359401,-0.39976716,-0.12807153,0.4253,2.2426586,3.0339093,1.2628853,1.2628853,4.0391879,4.0391932,-3.9987776,0,3.3001864,4.610374,1.3213128e-005,14,11.878988,1.0001616,7.8772528e-006,9.090909,3.1640625,2.5,12.011233,4.3012881,3.4843166,4.6967072,1,0,1,0,3.3120799,-3.7065301,4.8122225,1,1,6,1,1,0,0,0,0,0.52580279,-0.52580279,0.44316727,0.446293,47.425484,0,15.710309,0,0,0,0,0,118.32779,0,0,5.6825762,0,0,0.96963561,0.66263914,0.030364376,0.030364376,0.33736089,0,181.46358,124.01036,5.6825762,5.6825762,63.135792,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,187.14616,0,0,0,187.14616,0,3,1,1,0,0,0.36363637,3.8731999,0,16.78553,0,0,2.7567475,0,3.0717793,52.929554,0,156.59457,4.8600998,0,16.78553,0,5.8285265,0,52.929554,0,156.59457,12.89,0.68403846,4.4594316,2.2504768,6.6184306,187.14616,199.19475,5.6825762,0,0,0,172.45282,9.0107584,5.6825762,230.909,148,13,54 O=C(OCCCC)c1ccc(C(=O)OCCCC)cc1,1 4-Benzenedicarboxylic acid dibutyl ester,DSSTox2DMolFile,5.6739998,1962-75-0,46.037445,0,0,1,2,2,0,6,0,42,0,2,20,14,56.369835,1.342139,0,0,16,0,0,22,0,0,4,0,0,2.1869254,-2.5687289,-0.3668873,0.27145571,2.5330899,-2.4963756,-0.14871348,0.35063827,2.6388254,-2.3322332,-0.12972718,0.40471756,2.7699747,29.798553,8,0.40000001,6,42,2,20,4,10,0.5,34,0,14.794683,12.185035,10.552042,11.380469,9.68507,7.1294274,5.7355809,6.7138734,0,0,0.77178043,15,0,-0.78550476,-0.37628192,-0.041817017,2.3965495,-0.83369207,-0.21611065,0.030151285,2.4614179,-0.52865165,-0.15483826,0.043450642,2.6448488,4.8041191,6.4798479,6.4798479,3.9557292,3.9557292,-4.0080318,0,5.365572,7.8618441,0,14,14,1,0,18.049999,10.6875,7.0255103,14.452118,8.4497814,5.5033484,6.1058617,4,0,1,0,4.5819998,-4.2367401,7.9441085,0,1,6,1,1,8,0,0,0,1.1144135,-1.1144135,0.26537573,0.26744553,185.28485,4.4170794,0,44.116947,0,29.416998,0,0,0,0,0,0,32.141354,0,0.79159415,0.1088146,0.1088146,0.20840588,0.8911854,0.099591285,233.81888,32.141354,32.141354,61.558353,263.23587,29.416998,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,295.37723,0,0,0,295.37723,0,8,0,1,0,0,0.5,3.6004,0,15.490929,21.999775,41.852516,54.095581,0,0,70.572739,75.473625,66.652031,7.6823001,69.724205,0,0,6.37115,0,146.04636,57.343445,66.652031,52.599998,0.4689956,5.321928,3.5677183,8.2914724,295.37723,331.9234,27.133842,0,0,0,233.81888,34.424511,27.133842,278.34799,1010,25,88 O(c1ccc(O)cc1)c1ccc(O)cc1,Phenol 4 4'-oxybis-,DSSTox2DMolFile,4.5440001,1965-09-9,30.19393,1,1,0,0,2,0,12,0,25,2,4,15,12,35.102688,1.4041075,0,0,12,0,0,10,0,0,3,0,0,1.6962402,-2.2278285,-0.66347867,0.70805204,2.1870751,-2.0251458,-0.60955918,0.80591482,2.4319634,-1.9063441,-0.49986199,0.85431087,2.5060534,12.84807,2,0.125,12,26,0,16,0,2,0.125,14,0,10.673362,7.9214778,6.6188021,7.9662552,7.2371836,4.4981961,3.6427345,5.2659864,0,0,0.80335677,10,0,-0.76560062,-0.46455467,0.08551608,2.1717281,-0.76178241,-0.31963935,0.16445385,2.3952763,-0.43011746,-0.21615046,0.19305076,2.4691029,2.5413055,6.6626081,3.1011093,2.4141011,2.4140296,-2.6818626,0,6.8478065,5.7235637,-0.0044340771,9.352109,14,1.0288697,0.0026467512,11.484375,5.3650794,3.5,8.1245642,3.6917632,2.3539591,1.9995978,3,2,1,0,2.9000001,-2.4436901,5.6869841,0,1,12,1,2,2,0,0,0,0.6866883,-0.6866883,0.19079706,0.4467572,126.46796,0,33.834076,0,0,0,0,0,0,0,27.133842,0,0,2.503756,0.98681813,0.15603693,0.013181852,0.013181852,0.84396309,0,187.43588,29.637598,2.503756,2.503756,160.30203,0,0.5,1,0,0,0,0,1,0,0,0,1,0,189.93964,0,0,0,189.93964,0,5,0,2,0,0,1,2.8901,61.77034,0,0,0,0,0,0,141.14548,0,20.973713,5.6287599,0,61.77034,0,20.973713,0,141.14548,0,0,49.689999,0.59002918,5,3.0174327,7.4664016,189.93964,239.15775,0,0,0,0,160.30203,2.503756,27.133842,202.209,404,18,74 Clc1c(C(=O)N)c(Cl)ccc1,Benzamide 2 6-dichloro-,DSSTox2DMolFile,2.608,2008-58-4,21.915964,1,1,0,0,1,0,6,0,16,1,2,11,8,30.738874,1.9211797,0,0,7,2,0,5,0,1,1,0,0,2.602212,-2.1720691,-0.67973346,0.67010337,2.2060702,-2.4541578,-0.36606985,0.83122724,2.3368444,-1.8456451,-0.32925081,1.0155764,2.5300512,6.6040349,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.9854364,3.7320509,4.4307213,5.1258979,3.6207097,1.9940169,2.8164966,0,0,1.0029771,5,0,-0.81655449,-0.41337845,0.052207381,1.9914819,-1.3702987,-0.21835609,0.34347004,2.1407108,-0.42866898,-0.17555852,0.40666747,2.3123612,2.4605107,5.3711491,0.89761233,2.5513716,2.5513716,-2.8151205,0,4.7456717,4.4598603,0,14,14,1,0,9.090909,3.5999999,1.9753087,8.2253923,3.2217119,1.750528,2.4090769,2,2,1,0,2.029,-3.1055801,4.5437288,0,1,6,1,1,1,0,0,0,0.53009951,-0.53009951,0.56289458,0.4972232,47.425484,11.248033,0,0,0,12.949531,0,0,59.163895,17.742489,0,0,13.566921,0,0.83641547,0.55814523,0.083696648,0.1635845,0.44185477,0.07988786,135.5799,90.473305,13.566921,26.516451,71.623047,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,162.09634,0,0,0,162.09634,0,3,0,1,0,0,0.81818181,2.0922999,32.897186,5.2587838,0,0,27.047791,0,7.0012131,52.929554,0,78.297287,4.4979901,23.862217,0,0,10.186788,32.897186,52.929554,5.2587838,78.297287,43.09,0.68403846,4.4594316,2.139905,6.6383791,162.09634,184.43988,13.566921,0,0,17.742489,117.83741,12.949531,31.30941,190.02899,144,15,52 OC(C#C)C,1-Butyn-3-ol,DougDB3DMolFile,3.777,2028-63-9,11.842758,1,1,0,0,1,0,0,0,11,1,2,5,4,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.6395078,-2.3513536,-0.44434336,0.50616217,2.352241,-2.3984375,-0.49530771,0.41229954,2.3401196,-2.1286807,-0.32349935,0.64726949,2.569787,6.5592418,0,0,0,10,0,4,2,1,0.25,9,1,4.2844572,3.1019142,2.6547005,3.284457,2.2700555,1.4128994,1.1547005,1.6927054,1,1,0.71809322,3,0,-0.77651078,-0.31363702,0.075605631,1.6923742,-0.87899345,-0.33192426,-0.016993036,1.6910636,-0.51279861,-0.17833704,0.16667898,1.9172132,1.2717719,3.4302511,2.038564,0.37740228,0.37740228,-0.23070034,0,1.0986122,1.9753203,0,14,14,1,0,5,2.25,4,3.6119759,1.458176,2.165904,1.0533793,1,1,1,0,0.36399999,-0.63385999,2.0954719,0,1,0,1,0,1,0,0,0,0.26606283,-0.26606283,0.81129485,0.78476387,0,29.408449,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.77211326,0.60820854,0.14037044,0.22788671,0.39179143,0.087516256,74.625397,58.783867,13.566921,22.02544,37.86697,8.458519,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.00040799999,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,0,33.326015,2.0513799,0,25.385227,0,23.499224,0,0,31.488184,33.326015,20.23,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,70.090996,18,2,16 O=C(Oc1cc(C)c(N(C)C)cc1)NC,Phenol 4-(dimethylamino)-3-methyl- methylcarbamate (ester) (9CI),DSSTox2DMolFile,5.0289998,2032-59-9,33.832687,1,1,0,0,1,0,6,0,31,1,2,15,10,47.526337,1.5331076,0,0,11,0,0,16,0,2,2,0,0,2.3871572,-2.4868162,-0.40900886,0.30896801,2.3749485,-2.5511422,-0.11282655,0.58268517,2.4797959,-2.1618664,-0.17450351,0.48129812,2.7003915,23.005312,2,0.13333334,6,31,1,15,2,4,0.26666668,24,0,11.422285,9.4957609,7.7320509,8.4307213,7.0409126,4.7184405,2.2380338,3.0436769,0,0,0.77193183,9,0,-0.84246093,-0.39924437,-0.075272083,2.3314812,-1.1624482,-0.26366448,0.12061448,2.4515967,-0.48592383,-0.18007401,0.087544225,2.6210001,3.7230499,7.1064515,4.7058096,1.8278273,1.8278273,-2.3816957,0,4.7080588,5.9751296,0,14,14,1,0,13.066667,5.915,3.8109641,9.5516529,4.2173319,2.6619279,2.6854992,4,1,1,0,1.7309999,-1.66014,5.9444642,0,1,6,1,1,2,0,0,0,0.96300334,-0.96300334,0.4028146,0.26781809,83.533485,67.79892,8.458519,33.89946,0,0,19.199511,2.2085397,0,0,0,19.249496,2.503756,0,0.82709533,0.10116792,0.091843352,0.17290467,0.89883208,0.081061319,195.89893,23.961792,21.753254,40.952763,212.88989,19.199511,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,236.85168,0,0,0,236.85168,0,5,0,1,0,0,0.80000001,1.77922,32.134953,7.3166366,0,0,3.185575,98.691559,0,52.929554,0,65.188408,6.05897,23.862217,10.999887,21.135065,8.4290028,2.7567475,52.929554,7.3166366,132.01758,41.57,0.56650949,4.9068904,2.9364376,7.4887934,236.85168,248.89893,13.566921,0,0,5.6825762,195.89893,21.703266,19.249496,208.261,392,20,70 Brc1c(Br)nc(Br)[nH]1,1H-Imidazole 2 4 5-tribromo-,DSSTox2DMolFile,4.697,2034-22-2,17.296793,0,0,1,1,2,0,5,0,9,2,4,8,3,17.01955,1.8910611,0,3,3,0,0,1,0,2,0,0,0,2.457972,-1.8969305,-0.65953618,0.74286282,2.0499337,-1.8083454,-0.27785769,1.1137646,2.2450552,-1.5391781,-0.17169049,1.2277447,2.4247627,6.9432068,0,0,5,9,0,8,1,0,0,4,0,6.1462646,8.339097,1.5,1.7320508,3.6983774,4.1431551,0.25,0.33333334,0,0,1.7239136,4,0,-0.80900604,-0.39431861,0.14633359,1.6525744,-0.79413784,-0.10079958,0.61622894,1.891112,-0.43616718,0.02156698,0.70463657,2.0587609,3.0539956,3.2822745,0,2.6185288,2.6185656,-3.0589933,0,2.6576321,3.8441782,-5.9535021e-005,11.087256,11.652534,1.0011128,6.2030776e-005,6.125,2.0826447,1.25,11.124793,4.1180978,2.6563842,5.7266231,2,1,1,0,3.046,-4.48453,4.0520658,0,1,5,1,1,0,0,0,0,0.48189411,-0.48189411,0.41320482,0.43989503,0,0,13.486439,11.234231,0,0,0,130.87454,0,0,0,11.365152,0,0,0.93192905,0.85193688,0.068070956,0.068070956,0.14806309,0,155.59521,142.2397,11.365152,11.365152,24.720671,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,166.96037,0,0,0,166.96037,0,3,1,1,0,0,0.625,2.6972001,0,16.78553,16.78553,0,0,7.4500036,0,0,0,137.86227,4.1687698,0,16.78553,24.235533,0,0,0,0,137.86227,28.68,0.8112781,4,1.8178823,5.6744361,166.96037,176.20316,0,0,0,0,130.87454,24.720671,11.365152,304.767,59,7,38 Clc1c(-c2ccccc2)cccc1,1 1'-Biphenyl 2-chloro- (9CI),DougDB3DMolFile,4.6739998,2051-60-7,29.301138,0,0,1,1,0,0,12,0,22,0,0,13,13,26.55862,1.2072101,0,0,12,1,0,9,0,0,0,0,0,1.9125617,-2.2370512,-0.64846659,0.68512172,2.1923091,-2.0187886,-0.47398224,0.80591482,2.4230311,-1.8875561,-0.43949509,0.85431087,2.5504582,10.258863,1,0.071428575,12,23,0,14,1,1,0.071428575,11,0,9.0960121,7.8300457,6.6961522,8.0960121,6.3770099,4.5549808,3.9880338,5.7996597,0,0,0.76995105,7,0,-0.75332266,-0.38881144,0.065270275,2.1839414,-0.54797333,-0.23677686,0.16445385,2.4003768,-0.40437108,-0.19031972,0.19305076,2.5185909,0.24427429,2.0757675,2.0757675,4.2823482,4.2823482,-3.9962068,0,6.5535049,5.5483823,0,14,14,1,0,9.5510206,4.4814816,2.2684309,7.2055211,3.2932632,1.6299895,1.8253598,0,0,1,0,4.4559999,-4.5455499,5.7030196,0,1,12,1,2,1,0,0,0,0.082244791,-0.082244791,0.70090318,1,146.69353,4.5197463,0,0,0,0,0,0,29.581947,0,0,0,0,0,1,0.16362129,0,0,0.83637869,0,180.79523,29.581947,0,0,151.21327,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,180.79523,0,0,0,180.79523,0,4,0,2,0,0,0,4.007,0,0,0,0,0,0,3.5006065,165.15981,0,39.148643,5.6887999,0,0,0,3.5006065,6.37115,158.78867,0,39.148643,0,0.64772749,4.8073549,2.5574133,7.0980163,180.79523,233.2421,0,0,0,0,180.79523,0,0,188.657,240,17,64 Clc1cc(-c2ccccc2)ccc1,1 1'-Biphenyl 3-chloro-,DougDB3DMolFile,4.3839998,2051-61-8,29.301138,0,0,1,1,0,0,12,0,22,0,0,13,13,26.55862,1.2072101,0,0,12,1,0,9,0,0,0,0,0,1.8589389,-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 S=P(OCC)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,Phosphonothioic acid phenyl- O-ethyl O-(4-nitrophenyl) ester,DSSTox2DMolFile,6.2090001,2104-64-5,44.813103,0,0,2,3,2,0,12,0,35,0,2,21,15,64.918968,1.8548276,0,0,14,0,0,14,0,1,4,1,1,1.9067113,-2.435365,-0.60466862,0.66721374,2.4639521,-2.395062,-0.52333176,0.7609756,2.633553,-2.1672232,-0.46426091,0.81240821,2.8194315,26.732899,6,0.27272728,12,36,1,22,4,6,0.27272728,23,0,15.294683,13.049851,8.4032593,9.8031187,10.04866,8.9301453,4.4391575,6.1565967,1,1,0.89264327,11,0,-0.74805111,-0.40396297,0.07665655,2.4194379,-0.93229049,-0.26386139,0.15530306,2.5627463,-0.51319909,-0.20452628,0.19305076,2.7284982,6.2353954,6.7212391,6.7212391,4.0449114,4.0449123,-5.0670848,1.2047882,7.5026331,8.6137486,2.6719663e-006,14,12.573168,1.000037,1.5929343e-006,17.355371,8.0222225,4.7333822,15.253643,7.0026841,4.1101928,5.0864973,5,0,1,0,4.237,-5.50804,8.6943064,1,1,12,1,2,6,0,0,0,1.4525472,-1.4525472,0.19838949,0.34086555,108.45092,67.262009,12.187572,0,32.602612,6.6995511,0,0,0,0,0,9.3319435,33.931049,33.008488,0.61916476,0.25132775,0.25132775,0.38083521,0.74867225,0.12950745,187.90051,76.271477,76.271477,115.57364,227.20267,39.302162,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,303.47415,0,0,0,303.47415,0,6,1,2,0,0,1,3.6451001,7.2780404,7.0856161,49.615608,71.861267,0,0,0,158.78867,0,52.357956,8.5711403,14.007247,6.9216304,50.935009,5.2434282,3.1131577,158.78867,20.926258,87.051758,96.370003,0.46827638,5.4594316,3.2487442,8.4868126,303.47415,346.38361,9.3319435,0,0,0,216.65854,77.483673,9.3319435,323.30899,966,31,104 OC(CC#C)C,Pent-4-yn-2-ol,DSSTox2DMolFile,3.3800001,2117-11-5,14.936344,1,1,0,0,1,0,0,0,14,1,2,6,5,17.693329,1.2638092,0,0,5,0,0,8,0,0,1,0,0,2.6724689,-2.4871376,-0.34547314,0.43070805,2.4811194,-2.5025773,-0.37987477,0.36413786,2.4904783,-2.2613471,-0.24349841,0.55076259,2.7019756,8.745656,1,0.2,0,13,0,5,3,2,0.40000001,12,1,4.9915638,3.809021,3.3618073,3.9915638,2.7700555,1.886026,1.627827,2.1927054,1,1,0.70608479,4,0,-0.79688531,-0.29248238,0.037753288,1.8965143,-0.87453538,-0.29770276,-0.017841788,1.925069,-0.52358651,-0.16662641,0.12406892,2.1135018,1.3082758,3.5367992,2.3512237,0.61008143,0.61008143,-0.42096779,0,1.0986123,2.4297061,0,14,14,1,0,6,3.2,5.3333335,4.6244965,2.3116646,3.6049352,1.7817142,1,1,1,0,0.45199999,-0.51577997,2.5624373,0,1,0,1,0,2,0,0,0,0.31137627,-0.31137627,0.52994233,0.71316987,29.408449,0,15.808495,8.458519,0,0,0,29.408449,15.808495,0,0,13.566921,0,0,0.87936151,0.52271223,0.12063847,0.12063847,0.47728777,0,98.89241,58.783867,13.566921,13.566921,53.675465,0,0.5,1,0,0,0,0,1,0,0,0,1,0,112.45933,0,0,0,112.45933,0,2,0,0,0,0,0,0.390508,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,18.868406,33.326015,2.5130799,0,25.385227,0,23.499224,0,18.868406,31.488184,33.326015,20.23,0.85240519,3.321928,1.9086127,4.7417293,112.45933,107.71227,0,0,0,0,98.89241,0,13.566921,84.117996,32,3,20 Clc1cc(O)c(O)cc1,1 2-Benzenediol 4-chloro-,DSSTox2DMolFile,4.961,2138-22-9,17.677965,1,1,0,0,2,0,6,0,14,2,4,9,7,24.183554,1.7273967,0,0,6,1,0,5,0,0,2,0,0,2.4091668,-2.1576684,-0.74615192,0.76273322,2.1484444,-1.9534491,-0.58930063,0.88123715,2.4149547,-1.8455093,-0.51052797,0.99422079,2.4629157,5.886035,0,0,6,14,0,9,1,0,0,8,0,6.8533711,5.2603712,3.2320509,3.8533711,4.1983771,2.7521942,1.7380339,2.4663265,0,0,0.967305,5,0,-0.7583825,-0.45140484,0.15800415,1.9066962,-0.76651478,-0.26199815,0.19757357,2.1517961,-0.4321692,-0.20787214,0.36904627,2.2083502,2.0236986,4.7962718,1.0705743,1.53257,1.5291605,-1.6025534,0,3.6335132,3.4695156,-0.21311201,7.5673113,14,1.6984174,0.14288136,7.1111112,2.7222223,1.704142,6.310812,2.375654,1.4632158,1.6658117,2,2,1,0,1.9170001,-1.39527,3.5098529,0,1,6,1,1,0,0,0,0,0.45769882,-0.45769882,0.34276509,0.41026014,47.425484,4.5197463,0,16.917038,0,0,0,0,29.581947,0,27.133842,0,0,0,1,0.45163772,0,0,0.54836226,0,125.57806,56.71579,0,0,68.862267,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,125.57806,0,0,0,125.57806,0,3,0,1,0,0,1,1.7512,50.770454,0,0,0,0,0,3.5006065,52.929554,0,49.635502,3.4781599,0,50.770454,0,13.987463,0,52.929554,0,39.148643,40.459999,0.7642045,4.1699252,2.0374763,6.0213828,125.57806,144.23268,0,0,0,0,98.444214,0,27.133842,144.55699,84,10,42 O=C(OC)c1c(O)cc(O)cc1,Benzoic acid 2 4-dihydroxy- methyl ester,DSSTox2DMolFile,3.6029999,2150-47-2,22.622343,1,1,0,0,3,0,6,0,20,2,5,12,7,30.438562,1.5219281,0,0,8,0,0,8,0,0,4,0,0,2.479331,-2.2212029,-0.6030004,0.65468568,2.2506266,-2.2502913,-0.52737331,0.65973896,2.3882539,-1.9558856,-0.42530018,0.81304508,2.5293217,11.619656,1,0.083333336,6,20,1,12,1,2,0.16666667,13,0,9.1378279,6.4429746,4.7320509,5.4307213,5.6470656,3.251744,1.9880339,2.7996597,0,0,0.88874942,7,0,-0.76371884,-0.47073886,0.10411043,2.0836976,-0.83130437,-0.30908793,0.0997658,2.2184944,-0.48259869,-0.21456178,0.23206626,2.3564794,3.9773006,7.5274749,3.4118528,1.0215786,0.92464858,-1.3761606,0,4.6157565,4.2959113,-0.50982845,6.9851217,14,2.619087,0.42403498,10.083333,4.296875,2.4930749,7.4624853,3.0831981,1.7456119,1.9173599,4,2,1,0,1.266,-1.0427099,4.2000699,0,1,6,1,1,1,0,0,0,0.93394238,-0.93394238,0.31890404,0.31614459,31.616989,18.017035,16.917038,35.658428,0,14.708499,0,0,0,0,27.133842,0,16.070677,0,0.80777735,0.26982164,0.10036489,0.19222267,0.73017836,0.091857783,129.34334,43.204517,16.070677,30.779177,116.91799,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,160.12251,0,0,0,160.12251,0,4,0,1,0,0,0.83333331,0.88440001,50.770454,7.7454643,10.999887,0,27.047791,35.383869,0,52.929554,0,10.486856,4.1111102,34.862103,50.770454,0,13.672431,0,52.929554,7.7454643,35.383869,66.760002,0.65002245,4.5849624,2.4943371,6.8641667,160.12251,180.12276,13.566921,0,0,0,102.20949,17.212255,40.700764,168.14799,195,16,56 O=C(N(C)C)NC1C2C3C(C(C1)C2)CCC3,Urea N N-dimethyl-N'-(octahydro-4 7-methano-1H-inden-5-yl)-,DSSTox2DMolFile,3.842,2163-79-3,40.551445,1,1,0,0,1,0,0,0,38,1,2,16,12,51.208035,1.3475798,0,0,13,0,0,22,0,2,1,0,0,1.6361537,-2.7363286,-0.44204393,0.49021193,2.9719772,-2.7940021,-0.39318541,0.56230772,3.0413151,-2.4808693,-0.3325327,0.5900088,3.2273474,27.648554,2,0.11111111,0,40,1,18,2,3,0.16666667,39,0,11.284093,10.277747,8.9222851,8.9996357,7.6647038,6.6436563,4.7828231,4.7828231,5,5,0.77189785,8,0,-0.84315115,-0.38833266,0.017074106,2.9296799,-1.1626133,-0.27732882,0.10043781,2.9844992,-0.54154992,-0.19917849,0.10616844,3.1569459,3.8109956,6.4072661,4.4995475,1.545312,1.545312,-2.2004282,0,1.291862,6.4149408,0,14,14,1,0,11.111111,4.0329218,1.7645429,9.7758627,3.5159268,1.5277919,2.148201,3,1,1,0,1.807,-2.51283,6.3311634,0,1,12,1,3,1,0,0,0,0.76308143,-0.76308143,0.44815159,0.38939926,87.876633,0,74.498474,0,0,0,17.440542,0,0,0,0,19.249496,0,0,0.81568825,0.096699484,0.096699484,0.18431172,0.90330052,0.087612234,162.37511,19.249496,19.249496,36.690041,179.81564,17.440542,0.5,1,0,0,0,0,1,0,0,0,1,0,199.06514,0,0,0,199.06514,0,4,0,3,0,0,0.1875,2.0822999,18.01075,7.9542699,3.9819686,0,17.643185,65.794373,0,0,94.342026,23.862217,6.3051701,23.862217,3.1243138,35.653934,3.9819686,0,94.342026,4.8299561,65.794373,32.34,0.58587331,5.1699252,2.840209,7.6848879,199.06514,259.30374,13.566921,0,0,5.6825762,162.37511,17.440542,19.249496,222.332,429,21,90 Clc1c(Cl)c(Cl)nc(Cl)c1Cl,Pyridine 2 3 4 5 6-pentachloro-,DSSTox2DMolFile,5.73,2176-62-7,20.799999,0,0,1,1,1,0,6,0,11,0,1,11,8,14.834467,1.3485879,0,0,5,5,0,0,0,1,0,0,0,2.6751878,-2.0086567,-0.65643394,0.6151756,2.1143718,-1.8182107,-0.10975277,1.2080401,2.3653731,-1.6759647,-0.12160232,1.1552336,2.4480047,3.4200001,0,0,6,11,0,11,1,0,0,5,0,8.5938578,8.6166811,2.5,2.8867514,5.036581,4.2819471,1,1.3333334,0,0,1.2593169,5,0,-0.67311651,-0.39743805,-0.0087188967,1.7896222,-0.69362748,0.051684506,0.67279184,2.0774176,-0.34903491,0.096753672,0.58485204,2.1501689,3.2562814,0,0,4.775641,4.7756472,-4.76894,0,4.0936227,4.6671486,1.978092e-005,14,11.703745,1.000234,1.1792803e-005,9.090909,3.1640625,1.6,13.521872,4.8970766,2.563484,6.0197854,1,0,1,0,4.4359999,-4.4207101,4.6910095,0,1,6,1,1,0,0,0,0,0.57953846,-0.57953846,0.25987744,0.38093755,0,13.559239,0,18.021517,0,0,0,0,147.90973,0,0,5.6825762,0,0,0.96931207,0.82945275,0.030687919,0.030687919,0.17054725,0,179.49049,153.59232,5.6825762,5.6825762,31.580755,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,185.17307,0,0,0,185.17307,0,3,0,1,0,0,0.36363637,4.3485999,0,16.78553,0,0,0,0,16.645378,0,0,195.74323,4.9287,0,16.78553,0,16.645378,0,0,0,195.74323,12.89,0.68403846,4.4594316,2.1073608,6.6431947,185.17307,199.57405,5.6825762,0,0,0,161.46898,18.021517,5.6825762,251.327,140,17,54 O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1,Cyclohexanol 5-methyl-2-(1-methylethyl)- (1R-(1alpha 2beta 5alpha))- (9CI),DSSTox2DMolFile,3.9170001,2216-51-5,31.73786,1,1,0,0,1,0,0,0,31,1,2,11,10,33.922241,1.0942659,0,0,10,0,0,20,0,0,1,0,0,2.4371593,-2.849905,-0.39304575,0.47566912,2.8058784,-2.7935016,-0.35697845,0.45881146,2.8816931,-2.6035671,-0.30663452,0.5626536,3.0515347,21.86414,1,0.090909094,0,31,0,11,2,1,0.090909094,31,0,8.4307213,7.8779349,7.4307213,7.4307213,5.1090608,4.7899094,4.5317106,4.5317106,3,0,0.70759177,6,0,-0.80042118,-0.29148778,0.023896843,2.6978319,-0.88221258,-0.24002981,-0.0083653405,2.7782316,-0.53771973,-0.17385587,0.1087319,2.9109459,1.3461806,2.6345654,1.5486517,2.6652646,2.6652646,-1.9908763,0,0,4.7239537,0,14,14,1,0,9.090909,3.5999999,2.2145329,9.090909,3.5999999,2.2145329,2.9752066,1,1,1,0,3.0910001,-2.60657,4.745141,0,1,6,1,1,3,0,0,0,0.2231514,-0.2231514,0.68085623,1,142.27646,0,0,8.458519,0,0,0,0,0,0,0,13.566921,0,0,0.91742688,0.082573123,0.082573123,0.082573123,0.91742688,0,150.73497,13.566921,13.566921,13.566921,150.73497,0,0.5,1,0,0,0,0,1,0,0,0,1,0,164.3019,0,0,0,164.3019,0,3,0,1,0,0,0,2.4395001,25.385227,0,6.4686494,0,13.232388,0,0,0,56.605217,99.978043,4.7349801,0,25.385227,13.232388,6.4686494,0,56.605217,0,99.978043,20.23,0.68403846,4.4594316,2.3280098,6.6127062,164.3019,192.35526,0,0,0,0,150.73497,0,13.566921,156.269,150,14,52 S(=O)(=O)(n1cncc1)c1ccc(C)cc1,1-(p-Toluenesulphonyl)imidazole,DSSTox2DMolFile,3.7260001,2232-08-8,30.97193,1,1,0,0,3,0,11,0,25,0,3,15,9,45.657845,1.8263137,0,0,10,0,0,10,0,2,2,0,1,1.9627466,-2.296536,-0.62612623,0.71735072,2.4141624,-2.3477182,-0.53807992,0.80591482,2.4182038,-2.012826,-0.49986199,0.85431087,2.7347519,20.708071,2,0.125,11,26,0,16,2,2,0.125,15,0,10.888906,8.9771204,6.0414519,7.1044478,7.1041903,5.8475909,2.6547005,3.7103434,0,0,0.87217164,8,0,-0.88400394,-0.37390277,0.091288634,2.3105671,-0.85147661,-0.33270901,0.16445385,2.3578484,-0.47882864,-0.21605732,0.19305076,2.5921917,5.0592937,5.2055678,5.2055678,2.4828348,2.4845381,-3.2114868,1.3475637,5.4246507,5.9285245,0.0040244958,14,9.3935375,1.0265595,0.0024041035,11.484375,4.47259,2.3971462,9.2213831,3.5301392,1.8655571,2.1701844,4,0,1,0,0.70099998,-2.40398,5.9513535,0,1,11,1,2,2,0,0,0,0.85959893,-0.85959893,0.37617064,0.49933285,85.815956,20.299505,31.616989,10.105608,0,0,4.1846013,22.508045,0,32.016521,0,0,0,5.6825762,0.95350713,0.28368846,0.02677558,0.046492893,0.71631157,0.019717311,202.36263,60.207146,5.6825762,9.867177,152.02266,4.1846013,0.5,1,0,0,0,0,1,0,0,0,1,0,212.22981,0,0,0,212.22981,0,4,0,2,0,0,0.26666668,1.42852,0,65.250557,6.6407428,0,3.185575,1.5507339,0,121.78698,0,33.326015,5.5989799,48.171688,17.078869,1.5507339,3.185575,0,121.78698,0,39.966759,51.959999,0.59002918,5,2.7438824,7.5129085,212.22981,243.28697,37.6991,0,0,0,139.63458,34.896126,37.6991,222.26801,355,21,78 Clc1c(C(=O)C)ccc(Cl)c1,Acetophenone 2' 4'-dichloro- (8CI),DSSTox2DMolFile,4.2080002,2234-16-4,23.242758,0,0,1,1,1,0,6,0,17,0,1,11,9,27.977093,1.6457114,0,0,8,2,0,6,0,0,1,0,0,2.4838595,-2.2138798,-0.62138116,0.6327427,2.2761924,-2.1824815,-0.36194503,0.88116318,2.3734298,-1.9441749,-0.34074894,0.91264254,2.5690546,8.3572416,1,0.090909094,6,17,1,11,1,1,0.090909094,10,0,8.4307213,7.4080858,4.7320509,5.4307213,5.1090608,3.8260515,2.4880338,3.3770101,0,0,0.94759107,6,0,-0.71275228,-0.39121202,0.044239368,2.0340128,-0.77774686,-0.17049992,0.30762115,2.1976955,-0.46791691,-0.12950583,0.36947924,2.3474836,2.2151239,2.2932982,2.2932982,3.4592538,3.4592538,-3.3767262,0,4.4519048,4.542871,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.6532011,3.4083481,2.0866659,2.6811929,1,0,1,0,2.9779999,-3.16573,4.7060447,0,1,6,1,1,1,0,0,0,0.45563963,-0.45563963,0.38254717,0.6393168,49.634022,38.447941,0,8.458519,0,0,0,0,59.163895,0,0,0,13.566921,0,0.91985101,0.4296701,0.080148973,0.080148973,0.5703299,0,155.70438,72.730812,13.566921,13.566921,96.540482,0,0.5,1,0,0,0,0,1,0,0,0,1,0,169.2713,0,0,0,169.2713,0,3,1,1,0,0,0.72727275,3.1960001,0,5.6876111,0,0,27.047791,0,7.0012131,52.929554,0,111.62331,4.6466498,23.862217,0,0,10.186788,0,52.929554,5.6876111,111.62331,17.07,0.68403846,4.4594316,2.3280098,6.6127062,169.2713,193.11389,13.566921,0,0,0,147.24586,8.458519,13.566921,189.041,150,14,52 N#CCCCCCCCC,n-Octanenitrile,DSSTox2DMolFile,4.3049998,2243-27-8,28.27548,0,0,1,2,1,0,0,0,27,0,1,10,8,30.365768,1.1246581,0,0,9,0,0,17,0,1,0,0,0,2.6537135,-2.6899216,-0.16247611,0.16391179,2.6279709,-2.519572,-0.056449801,0.24633327,2.7967284,-2.4404755,-0.0080110393,0.29639894,2.8780138,19.244518,6,0.66666669,0,26,0,9,8,7,0.77777779,25,1,7.6568542,6.8969612,6.4497476,6.6568542,4.9142137,4.2842669,4.0606604,4.2071066,0,0,0.66148013,9,0,-0.80196548,-0.23026772,-0.048014924,2.3567219,-0.61961293,-0.11969618,0.038113799,2.5048788,-0.53176111,-0.095549844,0.045988277,2.5701745,1.8657835,2.490144,2.490144,3.5161636,3.5161636,-3.0575562,0,1.0982976,4.3990402,0,14,14,1,0,10,9,9.1428576,8.5316124,7.5282722,7.5246654,6.4228301,1,0,1,0,3.0309999,-3.2683599,4.576663,0,1,0,1,0,7,0,0,0,0.19586289,-0.19586289,0.53816843,1,124.25941,20.299505,15.808495,0,0,0,0,45.216946,0,0,17.742489,0,0,0,1,0.099615403,0,0,0.9003846,0,178.10991,17.742489,0,0,160.36742,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,178.10991,0,0,0,178.10991,0,5,0,0,0,0,0,3.2605841,0,0,0,47.661102,0,0,0,0,132.07884,33.326015,4.3606,0,31.059357,0,16.601746,0,132.07884,0,33.326015,23.790001,0.68007702,4.1699252,2.9572949,6.2278051,178.10991,184.59511,17.742489,0,0,0,140.06792,20.299505,17.742489,139.242,165,7,34 Cc1c(C)cc2c(c(C)ccc2)c1,Naphthalene 1 6 7-trimethyl- (8CI)(9CI),DougDB3DMolFile,4.4250002,2245-38-7,32.215103,0,0,1,1,0,0,10,0,27,0,0,13,13,26.973278,0.99901026,0,0,13,0,0,14,0,0,0,0,0,2.0671508,-2.3720272,-0.39237559,0.42695007,2.3148444,-2.2056661,-0.27020606,0.54707652,2.4906468,-2.0654182,-0.20309006,0.6150111,2.6422908,15.304898,0,0,11,28,0,14,1,0,0,17,0,9.4222851,8.3867512,8.3867512,9.4222851,6.1815405,4.6487174,4.6487174,6.1815405,0,0,0.67053652,6,0,-0.76727325,-0.33238685,-0.038279723,2.3890662,-0.61423504,-0.20517141,0.069862649,2.5720744,-0.48153141,-0.13833883,0.12525551,2.709053,0,2.3632109,2.3632109,4.4060774,4.4060774,-5.2792931,0,5.2825251,5.5973177,0,14,14,1,0,9.5510206,3.6300001,1.7751479,6.834352,2.5169075,1.1980518,1.3231871,0,0,1,0,4.6047001,-4.6845198,5.6690269,0,1,11,1,2,0,0,0,0,0.092421219,-0.092421219,0.33570927,0.27914089,88.225349,0,0,0,0,0,0,90.085175,0,0,0,0,0,0,1,0.50521511,0,0,0.49478489,0,178.31052,90.085175,0,0,88.225349,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,178.31052,0,0,0,178.31052,0,4,0,2,0,0,0,3.7650599,0,0,0,0,9.5567245,0,0,93.361847,0,99.978043,5.8158998,0,0,0,9.5567245,5.1459289,88.215919,0,99.978043,0,0.64772749,4.8073549,2.400265,7.1176043,178.31052,232.86278,0,0,0,0,178.31052,0,0,170.25499,224,20,68 FC(F)(F)c1c(F)ccc(N)c1,alpha alpha alpha 4-Tetrafluoro-m-toluidine,DSSTox2DMolFile,3.7750001,2357-47-3,18.981964,1,1,0,0,0,0,6,0,17,1,1,12,11,30.225744,1.7779849,0,0,7,0,4,5,0,1,0,0,0,2.6422811,-2.2290733,-0.46302539,0.46160901,2.3726621,-2.331095,-0.2305035,0.66642022,2.4639075,-1.9878026,-0.2661739,0.6062606,2.5556784,9.6180353,0,0,6,17,0,12,2,1,0.083333336,11,0,9.3533716,5.821259,3.7320509,4.3533711,5.4097023,3.0326378,1.9880339,2.7550015,0,0,1.0619688,5,0,-0.81223607,-0.37475836,0.021427684,2.085645,-1.3342609,-0.15494817,0.26019999,2.2224338,-0.46487504,-0.15415604,0.11869252,2.3306127,2.1876447,4.3963113,1.50694,2.1058857,2.1058857,-2.1180017,0,3.4371943,3.6253121,0,14,14,1,0,10.083333,3.3950617,2.4930749,7.2344708,2.3536828,1.681981,1.4189708,1,2,1,0,2.35676,-2.4572899,3.5479641,0,1,6,1,1,0,0,0,0,0.80194932,-0.80194932,0.52458876,0.25466272,47.425484,8.9080906,9.0208454,0,0,0,9.0455017,0,0,17.742489,35.725906,11.908636,0,0,0.85008878,0.46772397,0.085197419,0.14991125,0.53227603,0.064713828,118.82281,65.377029,11.908636,20.954138,74.399925,9.0455017,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,139.77695,0,0,0,139.77695,0,3,0,1,0,0,0,2.7381999,32.897186,0,9.1210184,0,3.185575,0,7.7595162,52.929554,0,62.597202,3.5931399,0,59.840454,16.880533,3.185575,2.7567475,85.826744,0,0,26.02,0.65002245,4.5849624,2.2590094,6.8908601,139.77695,163.91818,0,0,0,17.742489,122.03446,0,17.742489,179.116,183,16,60 O[C@H]1[C@H](c2ccccc2)CCCC1,trans-2-Phenylcyclohexanol,DSSTox2DMolFile,3.599,2362-61-0,32.590687,1,1,0,0,1,0,6,0,29,1,2,13,12,33.8619,1.1676517,0,0,12,0,0,16,0,0,1,0,0,1.8975036,-2.7736938,-0.60744339,0.66387767,2.7407608,-2.6945758,-0.52006692,0.76064265,2.8450689,-2.5267284,-0.46685466,0.80944997,2.9879837,17.491312,1,0.071428575,6,30,0,14,1,1,0.071428575,24,0,9.0960121,7.8170924,7.3698792,8.0960121,6.3770099,5.1073875,4.8491888,5.7996597,2,0,0.72321385,7,0,-0.79756159,-0.37500295,0.07685364,2.5787721,-0.87618697,-0.27476895,0.15525812,2.6898074,-0.52632612,-0.21113025,0.18187492,2.8219767,1.3364444,3.6135783,2.4991565,2.4383786,2.4383786,-2.4019465,0,3.0649536,5.3649364,0,14,14,1,0,9.5510206,4.4814816,2.2684309,7.8487563,3.6170094,1.8030137,2.1837711,1,1,1,0,2.8659999,-2.3613,5.4633498,0,1,12,1,2,3,0,0,0,0.25189865,-0.25189865,0.61904806,0.88448709,63.233978,2.2085397,0,8.458519,0,0,0,81.251015,0,0,0,13.566921,0,0,0.91958863,0.5619874,0.080411352,0.080411352,0.4380126,0,155.15205,94.817932,13.566921,13.566921,73.901039,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,168.71896,0,0,0,168.71896,0,4,0,2,0,0,0,2.7051001,25.385227,0,6.4686494,0,3.185575,0,4.4107962,88.215919,75.473625,0,5.3657799,0,25.385227,0,14.065021,0,163.68954,0,0,20.23,0.64772749,4.8073549,2.5574133,7.0980163,168.71896,221.41583,0,0,0,0,155.15205,0,13.566921,176.259,240,17,64 O=C(OCCOCC)C(=C)C,2-Propenoic acid 2-methyl- 2-ethoxyethyl ester,DSSTox2DMolFile,3.757,2370-63-0,25.821102,1,0,0,1,2,0,0,0,25,0,2,11,7,34.038548,1.361542,0,0,8,0,0,14,0,0,3,0,0,3.1256394,-2.4926004,-0.15670063,0.058276523,2.4680467,-2.5614035,0.026855009,0.123,2.419951,-2.25824,0.1057,0.10710008,2.6902845,20.094898,5,0.5,0,24,2,10,5,6,0.60000002,22,0,8.6902342,7.0531721,5.8284273,6.276021,5.1807394,3.5849338,2.3106601,2.6951406,0,0,0.7804516,8,0,-0.81159174,-0.31516567,-0.10172348,2.1134384,-0.88561696,-0.19369939,-0.037,2.1062467,-0.51879317,-0.099971481,-0.054299999,2.3322096,3.7861118,5.1643863,5.1643863,1.1633205,1.1633205,-1.2984854,0,1.856245,4.2547846,0,14,14,1,0,11,6.6942148,6.4000001,9.3034601,5.5573983,5.2253799,4.7002754,3,0,1,0,0.77574003,-0.98174,4.343307,0,1,0,1,0,5,0,0,0,0.90616059,-0.90616059,0.32202491,0.38743886,90.433891,0,22.058474,44.116947,0,14.708499,0,0,0,0,0,0,16.070677,2.503756,0.8247273,0.097815648,0.097815648,0.17527273,0.90218437,0.077457085,156.60931,18.574432,18.574432,33.282932,171.31781,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,189.89224,0,0,0,189.89224,0,4,0,0,0,0,0.54545456,1.1422,0,7.7454643,45.861992,62.778774,0,3.185575,0,0,0,98.752823,4.2266002,45.861992,0,0,3.185575,0,0,70.524239,98.752823,35.529999,0.64681429,4.321928,2.8493013,6.5413485,189.89224,184.61746,16.070677,0,0,0,156.60931,17.212255,16.070677,158.19699,194,10,42 ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,1 3 4-Metheno-1H-cyclobuta(cd)pentalene 1 1a 2 2 3 3a 4 5 5 5a 5b 6-dodecachlorooctahydro-,DSSTox2DMolFile,3.6229999,2385-85-5,43.759998,0,0,2,2,0,0,0,0,22,0,0,22,20,21.868664,0.99403024,0,0,10,12,0,0,0,0,0,0,0,2.0778296,-2.8134608,-0.67197329,0.57329893,3.3060322,-3.0351355,-0.25918767,1.1196532,3.1116302,-2.6021802,-0.12828155,1.1252214,3.5097158,5.04,0,0,0,26,0,26,2,0,0,26,0,17,18.606722,5,5,9.5,10.303361,3.5,3.5,0,0,1.4349726,6,0,-0.72680396,-0.43331617,-0.025623117,2.9209104,-1.0159183,-0.20701639,0.65597886,2.9218605,-0.54778391,0.038267799,0.58284712,3.2064183,3.3079143,0,0,7.9733877,7.9733877,-8.6690044,0,0,8.720046,0,14,14,1,0,14.352071,2.3333333,0.47871,28.473997,4.770227,0.99995685,6.173974,0,0,0,2,7.8687201,-9.6300201,8.642314,1,1,14,0,5,0,3,0,0,1.2812176,-1.2812176,0.12719949,0.087604657,0,0,0,0,0,0,0,0,118.32779,236.65558,0,0,0,0,1,1,0,0,0,0,354.98337,354.98337,0,0,0,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,354.98337,0,0,0,354.98337,0,4,1,5,0,0,0.18181819,6.223,0,0,0,0,0,0,0,0,0,469.78372,9.7545996,0,0,0,0,0,0,0,469.78372,0,0.49213955,5.7004399,2.228466,8.73487,354.98337,380.17865,0,0,0,0,354.98337,0,0,545.54596,680,78,172 Oc1c(C)c(C)ccc1C,Phenol 2 3 6-trimethyl-,DSSTox2DMolFile,4.2199998,2416-94-6,24.643517,1,1,0,0,1,0,6,0,22,1,2,10,9,26.55862,1.2072101,0,0,9,0,0,12,0,0,1,0,0,2.5725961,-2.3792665,-0.20935048,0.27676836,2.3365655,-2.2196739,-0.11294695,0.34568912,2.5107987,-2.0893116,-0.019054445,0.45794982,2.6364758,13.118484,0,0,6,22,0,10,1,0,0,16,0,7.7236147,6.6019139,6.1547008,6.7236147,4.6258979,3.3842905,3.1606836,4.0485473,0,0,0.71391344,5,0,-0.76414937,-0.28110704,-0.11662653,2.2268095,-0.76210529,-0.17017375,-0.037,2.3955297,-0.48516592,-0.098952778,0.066751771,2.509846,0.87829822,3.6322055,1.8436669,2.2977622,2.2972496,-2.0415382,0,3.2519469,4.1967168,-0.0025321988,9.5954008,14,1.0178251,0.0015115222,8.1000004,2.9387755,1.550173,6.2298064,2.1862013,1.121933,1.3619611,1,1,1,0,2.4860001,-1.81779,4.2407889,0,1,6,1,1,0,0,0,0,0.22254275,-0.22254275,0.55086541,0.85659957,90.433891,0,8.458519,0,0,0,0,36.034069,0,0,13.566921,0,0,0,1,0.33402824,0,0,0.66597176,0,148.49339,49.60099,0,0,98.89241,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,148.49339,0,0,0,148.49339,0,3,0,1,0,0,0,2.3174601,25.385227,0,0,0,9.5567245,0,0,35.286369,0,105.22147,4.2317801,0,25.385227,0,14.800153,0,35.286369,0,99.978043,20.23,0.72192812,4.321928,2.0399644,6.3537068,148.49339,173.82779,0,0,0,0,134.92648,0,13.566921,136.194,109,14,48 O=C(N)c1c(OC)cccc1,Benzamide 2-methoxy- (9CI),DSSTox2DMolFile,3.0999999,2439-77-2,22.785137,1,1,0,0,2,0,6,0,20,1,3,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.4881821,-2.2654669,-0.60670066,0.59648627,2.243989,-2.4597352,-0.52045107,0.70086473,2.3465519,-1.9759095,-0.42278418,0.77380407,2.5452759,12.052863,2,0.18181819,6,20,1,11,1,2,0.18181819,13,0,8.2675848,6.203248,4.809401,5.5604777,5.2532187,3.1825221,2.0773504,2.9831634,0,0,0.80819529,5,0,-0.81727076,-0.41602466,0.041961316,2.090493,-1.3703688,-0.30818439,0.14831755,2.1930437,-0.48356402,-0.20568039,0.16514039,2.3768101,2.8410976,7.4527621,2.8699589,0.96922106,0.96922106,-1.462338,0,4.470387,4.2481294,0,14,14,1,0,9.090909,4.1326532,2.2145329,6.1692924,2.6813617,1.3794875,1.5038276,3,2,1,0,0.80299997,-1.68738,4.2549458,0,1,6,1,1,2,0,0,0,0.69348496,-0.69348496,0.43064976,0.47229379,63.233978,10.667059,0,35.658428,0,12.949531,0,0,0,17.742489,0,0,13.566921,2.503756,0.81435639,0.21630436,0.10280485,0.1856436,0.78369564,0.082838736,127.30196,33.813168,16.070677,29.020208,122.509,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,156.32216,0,0,0,156.32216,0,3,0,1,0,0,0.81818181,0.79409999,43.897076,5.2587838,0,0,27.047791,35.383869,0,70.572739,0,5.2434282,4.1511898,23.862217,10.999887,0,8.4290028,32.897186,70.572739,5.2587838,35.383869,52.32,0.68403846,4.4594316,2.2482128,6.6247077,156.32216,175.81517,16.070677,0,0,17.742489,109.55946,12.949531,33.813168,151.16499,150,14,50 Clc1c(C(=O)N)ccc(Cl)c1,Benzamide 2 4-dichloro-,DSSTox2DMolFile,3.2980001,2447-79-2,21.915964,1,1,0,0,1,0,6,0,16,1,2,11,8,30.738874,1.9211797,0,0,7,2,0,5,0,1,1,0,0,2.4838595,-2.1754446,-0.6601494,0.68713087,2.200222,-2.455833,-0.42804864,0.92076617,2.3360686,-1.8494307,-0.39271718,0.95992565,2.5248284,6.6040349,1,0.090909094,6,16,1,11,1,1,0.090909094,9,0,8.4307213,6.9854364,3.7320509,4.4307213,5.1090608,3.6147265,1.9880339,2.7996597,0,0,1.0029771,6,0,-0.81664968,-0.39845008,0.06104527,1.9892386,-1.3703117,-0.21026412,0.34061027,2.1371875,-0.42848951,-0.1608153,0.41566449,2.3086824,2.4956336,5.5505228,1.1501025,2.487783,2.487783,-2.7682114,0,4.7416205,4.4593167,0,14,14,1,0,9.090909,3.5999999,2.2145329,8.2253923,3.2217119,1.9625297,2.4090769,2,2,1,0,2.0680001,-3.1055801,4.5399904,0,1,6,1,1,1,0,0,0,0.5303157,-0.5303157,0.56112164,0.49707574,47.425484,11.248033,0,0,0,12.949531,0,0,59.163895,17.742489,0,0,13.566921,0,0.83641547,0.55814523,0.083696648,0.1635845,0.44185477,0.07988786,135.5799,90.473305,13.566921,26.516451,71.623047,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,162.09634,0,0,0,162.09634,0,3,0,1,0,0,0.81818181,2.0922999,32.897186,5.2587838,0,0,27.047791,0,7.0012131,52.929554,0,78.297287,4.4979901,23.862217,0,0,10.186788,32.897186,52.929554,5.2587838,78.297287,43.09,0.68403846,4.4594316,2.3280098,6.6127062,162.09634,184.43988,13.566921,0,0,17.742489,117.83741,12.949531,31.30941,190.02899,150,14,52 O=C(OCC1OCCC1)C(=C)C,Methacrylic acid tetrahydrofurfuryl ester (8CI),DSSTox2DMolFile,3.691,2455-24-5,27.581102,1,0,0,1,2,0,0,0,26,0,2,12,8,35.624252,1.3701636,0,0,9,0,0,14,0,0,3,0,0,2.0829675,-2.5093608,-0.18875511,0.058112983,2.6927867,-2.5747919,-0.051980816,0.123,2.6959186,-2.2954636,0.062276229,0.16804832,2.918926,20.094898,3,0.25,0,26,2,12,2,4,0.33333334,24,0,8.9746914,7.3376288,6.112884,6.5604777,5.6983771,4.1413507,2.9200499,3.3045304,1,1,0.79987466,7,0,-0.81459695,-0.34498218,-0.10188702,2.32581,-0.88900334,-0.23601659,-0.037,2.3332582,-0.52690142,-0.11773103,-0.034748219,2.5388968,3.7946067,5.2137709,5.2137709,0.88533723,0.88533723,-1.3767512,0,1.8562464,4.5393405,0,14,14,1,0,10.083333,4.8888888,3.515625,8.6589355,4.134871,2.937964,2.9836321,3,0,1,0,1.336,-1.20691,4.5943232,0,1,5,1,1,4,0,0,0,0.90883672,-0.90883672,0.32107553,0.38914105,92.642426,0,30.516994,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,2.503756,0.81354189,0.10405797,0.10405797,0.18645814,0.89594203,0.082400173,145.2179,18.574432,18.574432,33.282932,159.92639,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,178.50082,0,0,0,178.50082,0,4,0,1,0,0,0.58333331,1.2847,0,7.7454643,52.330643,41.852516,0,3.185575,0,0,37.736813,65.426811,4.4747,45.861992,0,0,9.6542244,0,37.736813,49.59798,65.426811,35.529999,0.65002245,4.5849624,2.71596,6.8194423,178.50082,195.15057,16.070677,0,0,0,145.2179,17.212255,16.070677,170.20799,223,11,54 Clc1c(Cl)cc(O)c(OC)c1,Phenol 4 5-dichloro-2-methoxy-,DSSTox2DMolFile,4.6350002,2460-49-3,22.284758,1,1,0,0,2,0,6,0,17,1,3,11,9,30.325609,1.7838594,0,0,7,2,0,6,0,0,2,0,0,2.5184193,-2.2396383,-0.63132226,0.58993459,2.2158284,-2.2401845,-0.37300909,0.86040819,2.4466479,-1.963011,-0.30607852,0.94457978,2.514652,9.3152418,1,0.090909094,6,17,0,11,1,1,0.090909094,11,0,8.4307213,7.2779493,4.1547008,4.7236147,5.1470656,3.6245732,1.6547005,2.2996597,0,0,1.009356,6,0,-0.78149587,-0.42300719,0.011196452,1.9994026,-0.88681012,-0.20681664,0.25803065,2.2403443,-0.48330176,-0.13546731,0.35342169,2.303298,2.4016476,3.9018333,2.084779,2.6109936,2.6259985,-2.6539304,0,3.8238444,4.3540831,-0.083948568,8.0379066,14,1.3341691,0.052273374,9.090909,3.5999999,1.9753087,9.4438448,3.7550178,2.0678055,3.2238004,2,1,1,0,2.8080001,-2.5418899,4.4750752,0,1,6,1,1,1,0,0,0,0.6760301,-0.6760301,0.2680904,0.48161018,31.616989,9.0394926,8.458519,44.116947,0,0,0,0,59.163895,0,13.566921,0,0,2.503756,0.98513794,0.4465847,0.01486204,0.01486204,0.5534153,0,165.96277,75.234573,2.503756,2.503756,93.231949,0,0.5,1,0,0,0,0,1,0,0,0,1,0,168.46652,0,0,0,168.46652,0,3,0,1,0,0,0.090909094,2.7076001,36.385113,0,0,0,0,35.383869,7.0012131,35.286369,0,88.784142,4.4678798,0,36.385113,0,17.48807,0,35.286369,0,113.68115,29.459999,0.68403846,4.4594316,2.2942727,6.6197801,168.46652,185.2478,2.503756,0,0,0,152.39584,0,16.070677,193.02899,148,15,52 O=C(OCc1ccccc1)C(=C)C,2-Propenoic acid 2-methyl- phenylmethyl ester,DSSTox2DMolFile,4.5770001,2495-37-6,28.965515,1,1,0,0,1,0,6,0,25,0,1,13,10,33.023106,1.3209243,0,0,11,0,0,12,0,0,2,0,0,2.11761,-2.3276484,-0.51828158,0.58214951,2.3300991,-2.2477109,-0.41814792,0.67955512,2.4374702,-2.0581021,-0.39094231,0.71579099,2.5998509,15.992484,3,0.23076923,6,25,2,13,2,4,0.30769232,17,0,9.681798,7.6174617,6.8009648,7.9746914,6.1983771,4.064714,3.3677905,4.7127786,0,0,0.74079597,8,0,-0.7539773,-0.38948825,0.058928974,2.1587744,-0.82744473,-0.26386139,0.13838214,2.2784853,-0.48172629,-0.18030806,0.15786652,2.4336798,2.4304862,4.5103936,4.5103936,2.5655446,2.5655446,-2.6417105,0,4.9212255,5.1700592,0,14,14,1,0,11.076923,5.671875,4.1522493,7.8401842,3.88572,2.7662737,2.3434429,2,0,1,0,2.553,-2.2797899,5.2759066,0,1,6,1,1,3,0,0,0,0.55704546,-0.55704546,0.52427149,0.52664828,63.233978,0,0,22.058474,0,14.708499,0,79.042473,0,0,0,0,16.070677,0,0.84225035,0.4874745,0.082365535,0.15774962,0.5125255,0.075384088,164.33493,95.113152,16.070677,30.779177,100.00095,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,195.11411,0,0,0,195.11411,0,4,0,1,0,0,0.61538464,2.5723,0,7.7454643,34.862103,0,3.185575,3.185575,0,88.215919,0,86.353065,5.1257,34.862103,0,0,6.37115,0,109.14218,7.7454643,65.426811,26.299999,0.6193822,4.7004399,2.8430121,7.0558829,195.11411,221.54413,13.566921,0,0,0,164.33493,17.212255,13.566921,176.215,280,14,58 O=C(OCCCCCC)C=C,2-Propenoic acid hexyl ester,DSSTox2DMolFile,5.1459999,2499-95-8,28.112688,1,0,0,1,1,0,0,0,27,0,1,11,8,33.852638,1.2538013,0,0,9,0,0,16,0,0,2,0,0,2.9074979,-2.651145,-0.35802335,0.24455044,2.5984609,-2.533509,-0.2464941,0.28891414,2.7411368,-2.4065151,-0.11784924,0.3318767,2.8428919,20.365313,6,0.60000002,0,26,2,10,6,7,0.69999999,24,0,8.5270977,7.1364875,6.3199911,6.8199911,5.3080606,4.1009536,3.4040303,3.8224618,0,0,0.72783881,9,0,-0.79815716,-0.384197,-0.038242511,2.2754703,-0.84417808,-0.27501589,0.0071382546,2.3803926,-0.53128344,-0.16080865,0.038457099,2.4907131,2.4357419,3.767664,3.767664,2.7301004,2.7301004,-2.1472473,0,1.85649,4.5291061,0,14,14,1,0,11,8.1000004,7.9012346,9.3034601,6.724452,6.451086,5.6873336,2,0,1,0,3.0020001,-2.5695801,4.6585193,0,1,0,1,0,6,0,0,0,0.55720276,-0.55720276,0.53106004,0.53489202,122.05088,15.808495,0,22.058474,0,14.708499,0,0,0,0,0,0,16.070677,0,0.83859646,0.084273353,0.084273353,0.16140355,0.91572666,0.077130198,159.91785,16.070677,16.070677,30.779177,174.62634,14.708499,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,190.69702,0,0,0,190.69702,0,5,0,0,0,0,0.72727275,2.2959001,0,7.7454643,34.862103,20.926258,0,0,0,17.643185,75.473625,65.426811,4.5297999,34.862103,0,0,0,0,93.116806,28.671722,65.426811,26.299999,0.64681429,4.321928,2.9723837,6.5256462,190.69702,192.48355,13.566921,0,0,0,159.91785,17.212255,13.566921,156.22499,206,9,40 O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,1 3 5 7-Tetrazocine octahydro-1 3 5 7-tetranitro-,DSSTox2DMolFile,4.2950001,2691-41-0,27.590343,1,0,0,1,0,0,0,0,28,0,0,20,4,54.605938,1.9502121,0,0,4,0,0,8,0,8,8,0,0,2.9098637,-2.6197171,-0.12807015,0.050269648,2.6451199,-2.8491132,-0.066368811,0.123,2.4241135,-2.4284286,0.1057,0.33669999,2.8318236,16.409657,4,0.2,0,28,4,20,0,4,0.2,24,0,15.447229,9.672122,2.8284271,2.8284271,9.2181215,4.7904158,0,0,0,0,1.2100567,8,0,-0.75265092,-0.28807014,-0.10973036,2.495455,-1.0029039,-0.32347864,-0.037,2.3197072,-0.55279195,-0.054299999,0.1767,2.669173,13.46401,12.073696,12.073696,-1.0539505,-1.0539505,-1.4799984,0,5.059927,5.9138441,0,14,14,1,0,18.049999,7.8520408,5.3789063,12.915108,5.510304,3.7213235,3.5583086,16,0,1,1,-1.842,-0.69569999,4.9485359,0,1,8,1,1,8,1,0,0,1.5741218,-1.5741218,0.12616351,0.087326609,0,0,0,130.22806,0,0,0,0,0,135.7242,0,0,0,0,1,0.51033294,0,0,0.48966706,0,265.95224,135.7242,0,0,130.22806,0,0.375,0.60000002,0,0,0,0,1,0,0,0,1,0,265.95224,0,0,0,265.95224,0,5,1,1,0,0,0.40000001,-2.1952,0,39.859543,0,275.78302,0,0,0,0,0,0,5.4801602,27.852377,12.007167,203.74004,0,0,0,72.042999,0,196.24001,0.4689956,5.321928,2.8468387,8.4001131,265.95224,238.08139,0,0,0,0,31.06599,234.88626,0,296.15601,756,32,96 [n+]12c(-c3[n+](cccc3)CC1)cccc2,Dipyrido(1 2-a:2' 1'-c)pyrazinediium 6 7-dihydro-,DSSTox2DMolFile,4.119,2764-72-9,31.321516,1,1,0,0,0,0,12,2,26,0,0,14,12,34.172333,1.3143204,0,0,12,0,0,12,0,2,0,0,0,1.7617754,-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 OCCCc1cnccc1,3-(3-Pyridyl)propan-1-ol,DSSTox2DMolFile,2.961,2859-67-8,23.316723,1,1,0,0,2,0,6,0,21,1,3,10,8,30.184917,1.4373771,0,0,8,0,0,11,0,1,1,0,0,2.0467131,-2.5199218,-0.62076962,0.68916517,2.4922297,-2.5024323,-0.57476985,0.63661444,2.536391,-2.2796862,-0.49583623,0.80949712,2.7342134,13.345277,3,0.30000001,6,21,0,10,4,3,0.30000001,15,0,7.2342043,5.8251486,4.9307213,5.5270977,4.9318519,3.4301958,2.5975704,3.2247448,0,0,0.75188839,7,0,-0.801566,-0.37435636,0.11267944,2.1665456,-0.87373143,-0.29610658,0.050279409,2.2445047,-0.52370244,-0.22359934,0.19930834,2.4196327,3.4227862,4.0668097,2.954062,1.1365576,1.1474696,-1.376677,0,3.0630138,4.0488944,0.025135562,14,8.5886555,1.1245726,0.01517648,8.1000004,4.7603307,3.1111112,6.1425581,3.4851127,2.2124572,2.1407509,2,1,1,0,0.68099999,-0.161,4.179184,0,1,6,1,1,3,0,0,0,0.46714106,-0.46714106,0.39056906,0.51943308,47.425484,40.59901,0,22.058474,0,0,0,18.017035,0,0,0,19.249496,0,0,0.86936164,0.25291249,0.13063836,0.13063836,0.74708748,0,128.10001,37.266533,19.249496,19.249496,110.08297,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,147.3495,0,0,0,147.3495,0,4,0,1,0,0,1,1.00647,25.385227,16.78553,0,20.926258,3.185575,18.868406,0,69.71508,18.868406,0,3.96438,0,42.170757,0,3.185575,0,107.4519,20.926258,0,33.119999,0.72192812,4.321928,2.5657051,6.2731547,147.3495,167.70308,5.6825762,0,0,0,128.10001,0,19.249496,137.18199,133,9,42 NCCCCCCCCCCCCC,1-Tridecanamine,DSSTox2DMolFile,6.4840002,2869-34-3,43.316998,0,0,1,2,1,0,0,0,43,1,2,14,13,44.34222,1.0312144,0,0,13,0,0,29,0,1,0,0,0,2.7847655,-2.7364466,0.022977512,0.11821323,2.6647854,-2.6764612,0.123,0.2142,2.8350751,-2.4819236,0.096270002,0.1057,2.9204743,31.043003,11,0.84615386,0,42,0,13,13,11,0.84615386,42,0,10.485281,10.062632,9.485281,9.485281,6.9142137,6.615355,6.2071066,6.2071066,0,0,0.65769887,13,0,-0.84146869,-0.1370225,-0.041786768,2.590512,-1.3632667,-0.037,0.054200001,2.7335052,-0.53476125,-0.063730001,-0.054299999,2.8060536,2.0637193,1.8054321,1.106898,2.341464,5.5106106,-4.9121695,0,0,6.4087749,0.99933034,14,3.8261449,1.0055794,4.357214,14,13,13.090909,14,13,13.090909,13,1,2,1,0,4.7490001,-4.9630799,6.5354371,0,1,0,1,0,11,1,0,0,0.13138734,-0.13138734,0.83194047,1,203.3019,0,20.299505,0,0,0,0,124.25941,0,17.742489,0,0,0,0,1,0.073515385,0,0,0.92648458,0,241.34389,17.742489,0,0,223.60139,0,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,241.34389,0,0,0,241.34389,0,7,0,0,0,0,1,4.2561002,32.897186,0,0,18.439579,0,0,0,0,207.55246,33.326015,6.5515399,0,0,0,0,32.897186,207.55246,18.439579,33.326015,26.02,0.56466961,4.7004399,3.4698451,7.213769,241.34389,258.70502,0,0,0,0,223.60139,0,17.742489,199.38199,455,11,50 Clc1ccc(C(=O)c2c(N)cccc2)cc1,2-Amino-4'-chlorobenzophenone,DSSTox2DMolFile,5.039,2894-51-1,33.629929,0,0,1,1,1,0,12,0,26,1,2,16,13,40.886436,1.5725552,0,0,13,1,0,10,0,1,1,0,0,1.8945158,-2.2522924,-0.6128602,0.6655184,2.2495263,-2.3451278,-0.50045121,0.8110882,2.3574722,-1.911533,-0.4662827,0.85551578,2.5851498,11.65007,2,0.11764706,12,27,1,17,1,2,0.11764706,14,0,11.543606,9.2382946,7.1188021,8.5436058,7.6815405,5.2084637,4.1487174,5.9494896,0,0,0.82470804,9,0,-0.80892152,-0.38181272,0.075065888,2.262249,-1.3344215,-0.24977402,0.21307768,2.3905602,-0.40633711,-0.20516387,0.28164968,2.579062,2.8645184,5.8461251,2.5850601,3.5150101,3.5150101,-3.9099247,0,7.7419934,6.5045447,0,14,14,1,0,12.456747,5.5576558,3.0297265,8.997673,3.9186966,2.0977235,2.203697,2,2,1,0,3.339,-3.9128599,6.5907698,1,1,12,1,2,2,0,0,0,0.46907666,-0.46907666,0.41903469,0.61085474,128.6765,13.427837,0,8.458519,0,0,0,0,29.581947,17.742489,0,0,13.566921,0,0.93583989,0.28796473,0.064160086,0.064160086,0.71203524,0,197.88728,60.891357,13.566921,13.566921,150.56285,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,211.45421,0,0,0,211.45421,0,5,1,2,0,0,0.875,3.1531999,32.897186,5.6876111,0,0,30.233366,0,3.5006065,141.14548,0,41.905392,6.5738902,23.862217,0,0,9.8717566,2.7567475,174.04266,5.6876111,39.148643,43.09,0.56510133,5.0874629,2.891026,7.6945806,211.45421,268.70355,13.566921,0,0,17.742489,171.68628,8.458519,31.30941,231.68199,441,23,80 Clc1c(C(=O)OC)cc(Cl)cc1,Benzoic acid 2 5-dichloro- methyl ester,DSSTox2DMolFile,4.1690001,2905-69-3,24.044758,1,1,0,0,1,0,6,0,18,0,1,12,9,31.548876,1.7527152,0,0,8,2,0,6,0,0,2,0,0,2.5190039,-2.2012074,-0.58383906,0.59356141,2.2372346,-2.2488744,-0.30297044,0.85661364,2.3429766,-1.9439745,-0.29330236,0.88311398,2.5287476,10.273242,1,0.083333336,6,18,1,12,1,2,0.16666667,11,0,9.1378279,7.8163342,4.7320509,5.4307213,5.6470656,3.9384239,1.9880339,2.7996597,0,0,0.97652668,6,0,-0.74617004,-0.41699225,0.03051194,2.0256553,-0.83104312,-0.19325095,0.28670862,2.1714447,-0.48241121,-0.13932276,0.33743307,2.3310192,2.925226,3.1967998,3.1967998,3.289803,3.289803,-3.320287,0,4.6598568,4.7508898,0,14,14,1,0,10.083333,4.296875,2.4930749,9.6401873,4.0899897,2.3648481,3.2856889,2,0,1,0,3.066,-3.2351899,4.8958898,0,1,6,1,1,1,0,0,0,0.7187323,-0.7187323,0.41276613,0.41084829,47.425484,11.248033,0,35.658428,0,14.708499,0,0,59.163895,0,0,0,16.070677,0,0.83297151,0.40827331,0.08721029,0.16702849,0.59172666,0.079818197,153.49583,75.234573,16.070677,30.779177,109.04044,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,184.27501,0,0,0,184.27501,0,3,0,1,0,0,0.83333331,2.78,0,7.7454643,10.999887,0,27.047791,35.383869,7.0012131,52.929554,0,78.297287,4.7801499,34.862103,0,0,10.186788,0,52.929554,7.7454643,113.68115,26.299999,0.65002245,4.5849624,2.407438,6.87676,184.27501,203.77527,13.566921,0,0,0,153.49583,17.212255,13.566921,205.03999,192,16,56 Clc1c(Cl)cc(Cl)c(OP(=S)(OCC)OCC)n1,Phosphorothioic acid O O-diethyl O-(3 5 6-trichloro-2-pyridinyl) ester,DSSTox2DMolFile,6.3559999,2921-88-2,39.750725,0,0,2,3,3,0,6,0,29,0,3,18,10,64.788605,2.2340896,0,0,9,3,0,11,0,1,3,1,1,2.6326668,-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 Brc1c(O)c(OC)cc(C=O)c1,Benzaldehyde 3-bromo-4-hydroxy-5-methoxy-,DSSTox2DMolFile,3.5880001,2973-76-4,24.20355,1,1,0,0,3,0,6,0,19,1,4,12,8,32.304253,1.7002237,0,1,8,0,0,7,0,0,3,0,0,2.5549266,-2.2476964,-0.66231591,0.61929715,2.2343245,-2.2447128,-0.47080645,0.74083543,2.4367399,-1.9674371,-0.3377082,0.89795089,2.5415061,11.816449,2,0.16666667,6,19,1,12,1,2,0.16666667,12,0,9.1378279,7.959722,4.7320509,5.4307213,5.6850705,3.9970376,1.9433757,2.7079082,0,0,1.0927324,6,0,-0.78148454,-0.44196719,0.0091859056,2.0716465,-0.88692021,-0.23537727,0.13880943,2.2627468,-0.48321724,-0.15832758,0.28294501,2.3793676,3.6306925,5.5258498,3.3807256,2.2369299,2.1616106,-2.4357095,0,4.4524665,4.693882,-0.9792468,5.3261929,14,1.1067618,2.3122568,10.083333,4.296875,2.25,9.3008223,3.9319749,2.0460711,3.04755,3,1,1,0,2.349,-2.1698101,4.8281822,0,1,6,1,1,2,0,0,0,0.84288311,-0.84288311,0.27789557,0.38628536,33.825527,2.2522078,8.458519,44.116947,22.058474,0,0,43.624847,0,0,13.566921,0,13.566921,2.503756,0.7927472,0.39822146,0.087352917,0.20725279,0.60177851,0.11989988,145.84497,73.262444,16.070677,38.12915,110.71168,22.058474,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,183.97412,0,0,0,183.97412,0,4,1,1,0,0,0.083333336,1.9758,36.385113,0,20.14522,0,27.047791,38.438972,0,35.286369,0,56.440948,4.7746301,23.862217,36.385113,3.0551045,13.672431,0,35.286369,0,101.48318,46.529999,0.65002245,4.5849624,2.3901904,6.8797498,183.97412,204.98064,16.070677,0,0,0,132.27806,22.058474,29.637598,231.045,190,17,56 O=C(OC1CCCCC1)C=C,2-Propenoic acid cyclohexyl ester,DSSTox2DMolFile,5.0180001,3066-71-5,26.779102,1,0,0,1,1,0,0,0,25,0,1,11,8,32.264111,1.2905644,0,0,9,0,0,14,0,0,2,0,0,2.1430984,-2.7616174,-0.54856807,0.56599677,2.726629,-2.6739235,-0.50889415,0.54832572,2.8357506,-2.5198526,-0.39142859,0.70120758,2.9679348,18.178898,2,0.18181819,0,25,2,11,1,3,0.27272728,23,0,8.1044483,6.7138376,5.8973413,6.3973413,5.3256984,4.1573706,3.5134201,3.9318516,0,0,0.75937784,7,0,-0.787332,-0.41420487,0.077656828,2.4201477,-0.84493798,-0.29866081,0.07515087,2.5090253,-0.52731192,-0.21883662,0.19389942,2.6377983,2.4515948,3.7430365,3.7430365,1.6887205,1.6887205,-1.7853924,0,1.8565241,4.3592806,0,14,14,1,0,9.090909,4.7928996,3.2653062,7.6888099,3.9789655,2.6660101,2.7812281,2,0,1,0,2.7,-1.96608,4.4437838,0,1,6,1,1,4,0,0,0,0.55973494,-0.55973494,0.52852595,0.53699428,108.45092,15.808495,8.458519,0,0,14.708499,0,0,0,0,0,0,13.566921,2.503756,0.81174481,0.098293334,0.098293334,0.18825516,0.90170664,0.089961827,132.71794,16.070677,16.070677,30.779177,147.42644,14.708499,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,0,1,0,0,0.72727275,2.0483,0,7.7454643,41.330753,0,0,0,0,17.643185,94.342026,32.100792,4.3161998,34.862103,0,0,6.4686494,0,111.98521,7.7454643,32.100792,26.299999,0.68403846,4.4594316,2.5838199,6.5752826,163.49712,184.48918,13.566921,0,0,0,132.71794,17.212255,13.566921,154.209,168,11,48 BrC(Br)C#N,Acetonitrile dibromo-,DSSTox2DMolFile,5.5580001,3252-43-5,11.386793,1,1,0,0,1,0,0,0,6,0,1,5,2,11.509775,1.9182959,0,2,2,0,0,1,0,1,0,0,0,2.6395078,-1.9446454,-0.23132998,0.16662791,2.1050301,-1.9576863,0.061554063,0.71138525,2.2163453,-1.6356478,0.15442713,0.88004529,2.4746604,4.3332071,0,0,0,5,0,4,2,1,0.25,4,1,4.2844572,5.452486,1.0773503,1.2844571,2.2700555,2.7800689,0.28867513,0.40824831,0,0,1.6655805,3,0,-0.6122334,-0.31077483,-0.042352185,1.3180584,-0.73966527,-0.076191589,0.50912338,1.575394,-0.37603521,0.047684237,0.65962958,1.7604126,2.2130067,1.0663068,1.0663068,2.3456712,2.3456712,-2.1288912,0,1.0983123,2.4183285,0,14,14,1,0,5,2.25,4,9.7999945,5.2809615,12.035739,10.350678,1,0,1,0,1.2923599,-2.0357001,2.7016814,1,1,0,1,0,1,0,0,0,0.29882622,-0.29882622,0.68023378,0.6495654,0,20.299505,0,0,2.295876,0,0,0,87.249695,0,17.742489,0,0,0,0.98200548,0.82290298,0,0.017994512,0.17709705,0.017994512,125.29169,104.99219,0,2.295876,22.595383,2.295876,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,127.58757,0,0,0,127.58757,0,2,1,0,0,0,0.80000001,1.6258841,0,0,4.1498551,47.661102,0,0,0,0,0,91.908188,2.7255001,0,31.059357,0,20.751602,0,0,0,91.908188,23.790001,0.90438145,3,1.5219281,4.1971598,127.58757,118.77961,17.742489,0,0,0,87.249695,22.595383,17.742489,198.845,18,2,16 S=P(OC)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,Phosphorothioic acid O O'-(thiodi-4 1-phenylene) O O O' O'-tetramethyl ester,DSSTox2DMolFile,4.1360002,3383-96-8,62.26786,0,0,3,4,6,0,12,0,47,0,6,27,17,88.36245,1.8800522,0,0,16,0,0,20,0,0,6,2,3,1.6746513,-2.366437,-0.53819501,0.46222538,2.4116955,-2.2841218,-0.45686561,0.56629092,2.6391332,-2.0709479,-0.28562233,0.72033536,2.7533598,48.320141,10,0.35714287,12,48,0,28,4,10,0.35714287,36,0,19.916002,19.425808,10.618802,11.966255,12.848727,13.481391,3.6427345,5.2659864,0,0,0.95503348,16,0,-0.72841054,-0.40573257,-0.047117572,2.3967183,-0.80443555,-0.26546264,0.10461771,2.6062431,-0.48716274,-0.16955155,0.19305076,2.7174838,8.7212076,10.968434,10.968434,4.6304564,4.6304569,-6.3782849,2.6103618,6.9378157,11.847291,1.9315651e-006,14,12.714089,1.0000273,1.151532e-006,23.280613,10.683761,7.0775046,26.116505,12.038653,8.0013351,11.644724,6,0,1,1,5.2379999,-7.1029801,12.021328,0,1,12,0,2,10,2,0,0,2.1542957,-2.1542957,0.15465088,0.21247996,134.83716,0,0,16.917038,142.63371,0,31.180416,0,19.760618,0,27.995831,0,0,66.016975,0.45411265,0.25896338,0.15026337,0.54588735,0.74103665,0.39562398,199.51065,113.77342,66.016975,239.8311,325.56833,173.81413,0.5,1,0,0,0,0,1,0,0,0,1,0,439.34177,0,0,0,439.34177,0,8,0,2,0,0,0.85185188,5.6300001,13.843261,0,113.07447,0,0,144.63693,0,141.14548,0,68.560669,11.487,27.686522,13.843261,3.1014678,10.486856,0,141.14548,0,284.99722,119.56,0.39086518,5.8073549,3.8243599,9.159339,439.34177,467.3302,27.995831,0,0,0,314.14853,97.197388,27.995831,466.47601,2272,40,134 Clc1c(Cl)cc(O)c(O)c1,1 2-Benzenediol 4 5-dichloro-,DSSTox2DMolFile,5.303,3428-24-8,19.191172,1,1,0,0,2,0,6,0,14,2,4,10,8,25.793194,1.842371,0,0,6,2,0,4,0,0,2,0,0,2.5164964,-2.1464574,-0.75761896,0.7516191,2.1615255,-1.9381084,-0.51189607,0.93408132,2.4381227,-1.8344591,-0.43159744,1.0494874,2.479176,5.2128282,0,0,6,14,0,10,1,0,0,8,0,7.7236147,6.3169146,3.1547005,3.7236147,4.6090608,3.2358077,1.6547005,2.2996597,0,0,1.0725179,5,0,-0.75782233,-0.45566556,0.14680882,1.9171289,-0.76651084,-0.22470355,0.28641811,2.1854384,-0.43214735,-0.17427996,0.4160057,2.2302287,2.3085778,4.4758744,0.82716268,2.2074442,2.2293251,-2.2912674,0,3.8237174,3.8996801,-0.16501294,7.7043371,14,1.5653844,0.10749017,8.1000004,2.9387755,1.75,8.4487906,3.0808337,1.842157,2.6029317,2,2,1,0,2.5439999,-2.12956,3.953562,0,1,6,1,1,0,0,0,0,0.5380851,-0.5380851,0.29165971,0.34891757,31.616989,9.0394926,0,16.917038,0,0,0,0,59.163895,0,27.133842,0,0,0,1,0.5998261,0,0,0.4001739,0,143.87126,86.297737,0,0,57.573521,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,143.87126,0,0,0,143.87126,0,3,0,1,0,0,0,2.4045999,50.770454,0,0,0,0,0,7.0012131,35.286369,0,88.784142,3.9791601,0,50.770454,0,17.48807,0,35.286369,0,78.297287,40.459999,0.72192812,4.321928,2.1110144,6.3436699,143.87126,163.13947,0,0,0,0,116.73741,0,27.133842,179.002,111,13,48 c1(-c2ccccc2)nc(-c2ccccc2)ccc1,Pyridine 2 6-diphenyl-,DSSTox2DMolFile,6.0380001,3558-69-8,39.688309,0,0,1,1,1,0,18,0,31,0,1,18,17,35.987499,1.1608871,0,0,17,0,0,13,0,1,0,0,0,1.5458162,-2.2435141,-0.64820367,0.69834358,2.2056849,-2.0599494,-0.53807992,0.80591482,2.3987558,-1.9013677,-0.49986199,0.85431087,2.5514092,15.531691,2,0.1,18,33,0,20,0,2,0.1,15,0,12.208896,9.9527674,9.5055532,11.501789,8.9326534,6.0125976,5.5653839,8.1161566,0,0,0.70072985,10,0,-0.75215137,-0.38846099,0.079847798,2.3382797,-0.68931699,-0.26386139,0.16445385,2.5163362,-0.40317154,-0.21605732,0.19305076,2.6619308,2.0987463,3.9308982,3.9308982,4.4325643,4.4919314,-4.7449985,0,9.5762615,7.4741611,0.13285282,14,7.8147221,1.4796033,0.084981225,13.005,6.43787,3.3217993,8.3467188,4.0119443,2.0251431,1.860365,1,0,1,0,4.5159998,-4.9171,7.5464168,0,1,18,1,3,2,0,0,0,0.24535747,-0.24535747,0.3311471,1,209.92751,13.399102,0,0,0,0,0,0,0,0,0,5.6825762,0,0,0.97518623,0.024813747,0.024813747,0.024813747,0.97518623,0,223.32661,5.6825762,5.6825762,5.6825762,223.32661,0,0.5,1,0,0,0,0,1,0,0,0,1,0,229.00919,0,0,0,229.00919,0,5,0,3,0,0,0.72222221,4.4155998,0,16.78553,0,0,0,0,0,241.24605,0,0,7.5109,0,16.78553,0,0,11.884645,229.36139,0,0,12.89,0.53921634,5.321928,3.0584128,8.0330782,229.00919,311.38104,5.6825762,0,0,0,223.32661,0,5.6825762,231.29799,621,25,92 Clc1c(OS(=O)(=O)C)ccc(Cl)c1,Phenol 2 4-dichloro- methanesulfonate,Smiles,4.7389998,3687-13-6,25.986757,1,1,0,0,3,0,6,0,19,0,3,13,9,38.794476,2.0418146,0,0,7,2,0,6,0,0,3,0,1,2.4489896,-2.3482721,-0.65695149,0.58462065,2.4203207,-2.465966,-0.40420654,0.92375827,2.4167683,-2.024308,-0.28869683,0.95131373,2.7475793,15.791242,2,0.15384616,6,19,0,13,2,2,0.15384616,13,0,10.060478,8.9493275,4.2320509,4.8533711,5.8828287,5.8007965,1.7380339,2.4663265,0,0,1.0851462,7,0,-0.76265222,-0.39863545,0.016868573,2.0488994,-0.86314064,-0.33010131,0.2551778,2.2299261,-0.44462195,-0.10144393,0.37019271,2.3842149,3.737782,5.4907756,5.4907756,2.9207017,2.9207017,-3.3306987,1.4447064,3.6592295,5.163301,0,14,14,1,0,11.076923,4.0221605,3.7037036,12.870441,4.7342157,4.4068646,4.6870341,3,0,1,0,2.4649999,-3.12693,5.2282858,0,1,6,1,1,2,0,0,0,0.87111682,-0.87111682,0.65240788,0.29726678,40.075508,9.0394926,11.512783,0,0,0,31.384512,15.808495,59.163895,0,0,32.016521,4.945097,0,0.66488177,0.54884058,0.18123211,0.33511826,0.45115942,0.15388615,135.60017,111.93401,36.96162,68.34613,92.012299,31.384512,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,203.9463,0,0,0,203.9463,0,4,1,1,0,0,0,2.3318,8.545414,48.171688,8.583149,0,0,31.691174,7.0012131,52.929554,0,83.540718,5.1933799,48.171688,8.545414,0,12.244641,0,52.929554,0,118.57161,43.369999,0.6193822,4.7004399,2.6144528,7.0912008,203.9463,216.60307,36.96162,0,0,0,155.47191,11.512783,36.96162,241.09399,248,15,64 Clc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1,Benzene 1 5-dichloro-2 4-dinitro-,DSSTox2DMolFile,6.7839999,3698-83-7,21.661587,1,1,0,0,0,0,6,0,16,0,0,14,10,34.490227,2.1556392,0,0,6,2,0,2,0,2,4,0,0,2.6860769,-2.0625415,-0.59685963,0.632002,2.3001752,-2.006757,-0.32980219,0.95113605,2.422965,-1.8629847,-0.31499785,0.94973832,2.5023041,5.538414,2,0.14285715,6,16,2,14,1,2,0.14285715,8,0,10.878315,7.9499078,3.1547005,3.7236147,6.430428,3.9661043,1.6547005,2.2996597,0,0,1.1593504,6,0,-0.6764437,-0.4182893,0.052471254,2.0912576,-0.81281668,-0.13880217,0.40338475,2.2341855,-0.49494386,-0.115614,0.41917455,2.3207521,6.142478,1.9568815,1.9568815,3.692117,3.692117,-4.0785007,0,5.9216862,4.8657703,0,14,14,1,0,12.071428,4.6799998,2.75,10.641063,4.0824018,2.3796439,3.1029353,6,0,1,0,3.03,-4.4339199,4.6672812,1,1,6,1,1,2,0,0,0,1.1847095,-1.1847095,0.25702897,0.21800554,15.808495,8.0560684,9.0394926,15.808495,0,0,13.399102,0,59.163895,0,0,0,67.862099,0,0.57035947,0.67160606,0.3587974,0.42964053,0.32839394,0.07084313,107.87644,127.02599,67.862099,81.2612,62.111652,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,189.13765,0,0,0,189.13765,0,3,1,1,0,0,0,2.8097999,0,14.171232,0,101.87002,0,0,7.0012131,35.286369,0,83.810783,4.9770799,14.171232,0,101.87002,7.0012131,5.513495,35.286369,0,78.297287,91.639999,0.59167278,4.8073549,2.5049582,7.3390279,189.13765,202.68419,0,0,0,0,121.27554,67.862099,0,236.998,287,21,68 OC(C#C)(c1ccccc1)c1ccccc1,2-Propyn-1-ol 1 1-diphenyl- (8CI),DSSTox2DMolFile,4.2729998,3923-52-2,35.203514,1,1,0,0,1,0,12,0,28,1,2,16,15,32.983028,1.1779653,0,0,15,0,0,12,0,0,1,0,0,2.0458806,-2.3678887,-0.64866495,0.69793272,2.3833458,-2.2641053,-0.53807992,0.80591482,2.4964941,-2.0802147,-0.49986199,0.85431087,2.6654701,13.118484,2,0.11764706,12,29,0,17,2,3,0.17647059,16,1,11.432875,8.7980661,8.350853,10.432875,7.7710037,5.0836492,4.8600426,7.2710037,0,0,0.70817775,8,0,-0.75461954,-0.38904354,0.079594173,2.3588688,-0.78033972,-0.26386139,0.16445385,2.493027,-0.47539589,-0.21605732,0.19305076,2.6556437,1.2581397,5.2070794,3.6758258,3.4126356,3.4126356,-3.4909668,0,7.2285132,6.437984,0,14,14,1,0,12.456747,5.5576558,2.6514049,8.1868515,3.5387523,1.648283,1.8107024,1,1,1,0,3.665,-3.8424499,6.5937428,0,1,12,1,2,3,0,0,0,0.25840724,-0.25840724,0.84182125,0.78629053,4.4170794,0,0,0,0,0,0,203.3019,0,0,0,13.566921,0,0,0.93869054,0.98003906,0.061309472,0.061309472,0.019960962,0,207.71896,216.8688,13.566921,13.566921,4.4170794,0,0.5,1,0,0,0,0,1,0,0,0,1,0,221.28589,0,0,0,221.28589,0,4,0,2,0,0,1,2.867208,25.385227,0,0,17.030573,37.859333,0,0,176.43184,0,0,6.4832802,0,25.385227,0,23.401724,0,176.43184,31.488184,0,20.23,0.56510133,5.0874629,2.7068021,7.726429,221.28589,276.99826,0,0,0,0,207.71896,0,13.566921,208.25999,412,25,80 O=CC(C(CC)C)C,2 3-dimethylpentanal,DSSTox2DMolFile,3.8529999,3944-76-1,22.457102,1,1,0,0,1,0,0,0,22,0,1,8,6,25.153042,1.1433201,0,0,7,0,0,14,0,0,1,0,0,3.310914,-2.6857309,-0.15398914,0.026539905,2.6512561,-2.6091976,-0.060980894,0.123,2.7400336,-2.4416025,0.036130901,0.1057,2.8978665,16.262897,3,0.42857143,0,21,1,7,4,3,0.42857143,20,0,6.5689139,5.8474059,5.4391575,5.5689139,3.718744,3.1724246,2.9367223,3.0116372,2,2,0.69128907,5,0,-0.79425907,-0.21578403,-0.13346009,2.3172417,-0.83087701,-0.17959847,-0.037,2.4005804,-0.53300029,-0.09937337,-0.054299999,2.533428,1.6230732,2.4696205,2.4696205,2.2669842,2.2669842,-1.6110594,0,0.68982542,3.4534197,0,14,14,1,0,8,3.9375,2.8125,7.054143,3.4012969,2.3859844,2.9991543,1,0,1,0,2.2579999,-1.57965,3.5659094,0,1,0,1,0,3,0,0,0,0.28830999,-0.28830999,0.7177828,1,106.24239,2.2085397,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.75273246,0.094164819,0.094164819,0.24726753,0.90583515,0.15310271,108.45092,13.566921,13.566921,35.625397,130.5094,22.058474,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,144.07632,0,0,0,144.07632,0,3,1,0,0,0,0,1.8674999,0,0,44.007435,0,8.8215923,0,0,0,18.868406,99.978043,3.4683001,23.862217,0,8.8215923,0,0,18.868406,0,120.12327,17.07,0.75787848,3.8073549,2.1055162,5.6514521,144.07632,144.76721,13.566921,0,0,0,108.45092,22.058474,13.566921,114.188,68,8,30 OCC#CCCCCCCC,2-Decyn-1-ol,DSSTox2DMolFile,5.1589999,4117-14-0,30.404274,1,0,0,1,1,0,0,0,29,1,2,11,10,32.603519,1.1242592,0,0,10,0,0,18,0,0,1,0,0,2.7011585,-2.6741505,-0.25161287,0.24908374,2.6102777,-2.5040503,-0.17569482,0.31237185,2.7798321,-2.4241307,-0.02282354,0.45418215,2.8617537,19.677727,7,0.69999999,0,28,0,10,7,7,0.69999999,27,1,8.3639612,7.3969612,6.9497476,7.3639612,5.4142137,4.4804411,4.1642137,4.7071066,0,0,0.67935735,10,0,-0.80119115,-0.30357733,-0.031215832,2.3272357,-0.87809509,-0.2065223,-0.013215534,2.4674804,-0.53186715,-0.089099079,0.12806368,2.5488677,1.250724,3.9761622,2.5240459,3.6570842,3.6570842,-3.1158104,0,1.0986121,4.7016344,0,14,14,1,0,11,10,10,9.6511641,8.6480942,8.5373192,7.5876522,1,1,1,0,3.1530001,-3.72837,4.9288206,0,1,1,1,0,7,0,0,0,0.34865165,-0.34865165,0.7385897,0.58765423,108.45092,15.808495,0,0,0,22.058474,0,29.408449,31.616989,0,0,13.566921,0,0,0.81396836,0.23594509,0.070844874,0.18603164,0.76405489,0.11518677,155.8764,45.18391,13.566921,35.625397,146.31789,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,191.5018,0,0,0,191.5018,0,5,0,0,0,0,0,2.342608,25.385227,0,0,54.987408,0,0,0,0,113.21043,33.326015,4.8237801,0,25.385227,0,34.061146,0,113.21043,20.926258,33.326015,20.23,0.64681429,4.321928,3.1036434,6.5080428,191.5018,200.34964,0,0,0,0,177.93488,0,13.566921,154.25299,220,8,38 S(=O)(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1-Octanesulfonamide N-ethyl-1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8-heptadecafluoro-,DSSTox2DMolFile,6.4460001,4151-50-2,36.673759,0,0,2,3,2,0,0,0,37,1,3,31,27,72.533852,1.9603744,0,0,10,0,17,6,0,1,2,0,1,6.8381429,-2.5291369,-0.23716454,0.022638425,2.9697661,-2.7946942,-0.3339,0.42019999,2.6273148,-2.4313543,0.077739999,0.1108,2.9616432,34.14624,9,0.30000001,0,36,0,30,12,10,0.33333334,36,0,25.914213,14.673744,5.7071066,5.7071066,13.06066,8.2481031,2.4571068,2.4571068,0,0,1.497952,12,0,-0.79257315,-0.35488659,-0.13736157,2.6920173,-1.1333132,-0.28383017,0.26019999,2.5617568,-0.51565826,-0.082259998,-0.049199998,2.7583969,7.1364818,5.6507211,2.1964583,6.4676585,6.4636188,-5.9201365,1.3859195,0,6.7398391,-0.0093871076,9.0233727,14,1.0546045,0.0056226943,31,8.0452805,4.072022,29.491804,7.6407442,3.8624263,7.2690105,3,1,1,1,7.2322001,-5.7885399,6.0940299,0,1,0,0,0,8,2,0,0,3.585942,-3.585942,0.16140179,0.066253111,20.299505,10.105608,0,0,0,0,26.653936,29.408449,0,31.892477,178.62953,32.016521,0,0,0.82167363,0.8265714,0.097312875,0.1783264,0.17342858,0.081013523,270.33557,271.94699,32.016521,58.67046,57.059052,26.653936,0.5,1,0,0,0,0,1,0,0,0,1,0,329.00604,0,0,0,329.00604,0,6,0,0,0,0,0.45161289,4.8926001,16.404997,67.064873,6.6407428,18.439579,0,0,0,0,0,287.64795,6.3280501,48.171688,254.32193,35.298183,0,0,0,18.439579,39.966759,46.169998,0.33703592,5.9068904,3.2819345,9.6642256,329.00604,347.90634,32.016521,0,0,8.0752068,278.80869,10.105608,40.091728,527.19501,2278,76,172 O=C/C=C/C,Crotonaldehyde,DSSTox2DMolFile,4.921,4170-30-3,11.842758,1,1,0,0,1,0,0,0,11,0,1,5,3,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.343154,-2.2026875,-0.43682295,0.42739525,2.1610143,-2.0717218,-0.3450745,0.50232637,2.3067141,-1.9383548,-0.27762946,0.54464519,2.4409735,7.517242,1,0.25,0,10,2,4,1,1,0.25,8,0,4.1213202,3.1402991,2.7320509,3.1213202,2.4142137,1.4797192,1.2440169,1.7071068,0,0,0.71809322,4,0,-0.75512117,-0.32285121,0.0076836385,1.6467123,-0.80503476,-0.22777784,0.088685974,1.746245,-0.4784134,-0.1607853,0.10734105,1.913273,1.6475542,2.339886,2.339886,1.1703525,1.1703525,-0.84746075,0,1.6113316,2.0441632,0,14,14,1,0,5,4,4,3.283824,2.2755983,1.783296,1.4945328,1,0,1,0,0.815,-0.44972,2.1930583,1,1,1,1,0,1,0,0,0,0.30555841,-0.30555841,0.7655493,0.9266783,45.216946,0,0,0,22.058474,0,0,15.808495,0,0,0,0,13.566921,0,0.63140106,0.30393338,0.14037044,0.36859894,0.69606662,0.22822849,61.02544,29.375416,13.566921,35.625397,67.275421,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,1,0,0,0,1,0.76139998,0,0,44.007435,0,0,0,0,35.286369,0,33.326015,2.0878,23.862217,0,0,0,0,35.286369,0,53.471233,17.07,0.90438145,3,1.8464394,4.1464396,96.650833,89.184799,13.566921,0,0,0,61.02544,22.058474,13.566921,70.090996,20,2,14 O(C)c1ccc(/C=C/C)cc1,Benzene 1-methoxy-4-(1-propenyl)- (E)-,DSSTox2DMolFile,7.2849998,4180-23-8,26.403517,1,1,0,0,1,0,6,0,23,0,1,11,10,27.803095,1.2088301,0,0,10,0,0,12,0,0,1,0,0,2.1717937,-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 S(SC(C)C)C(C)C,Isopropyl disulfide (8CI),DSSTox2DMolFile,4.257,4253-89-8,25.695103,0,0,1,1,0,0,0,0,22,0,0,8,8,27.294752,1.2406706,0,0,6,0,0,14,0,0,0,0,2,2.9278193,-2.5539341,0.024042245,0.024042245,2.5115352,-2.4574437,0.123,0.123,2.6645994,-2.2585175,0.1057,0.1057,2.8599877,17.584898,3,0.42857143,0,21,0,7,5,3,0.42857143,21,0,6.5689139,7.6041903,5.1547008,5.1547008,3.6258976,5.2236147,2.309401,2.309401,0,0,0.83185285,5,0,-0.77000046,-0.13595776,-0.13595776,2.117661,-0.77288002,-0.037,0.058074132,2.2994325,-0.5140782,-0.054299999,0.11548299,2.440465,2.7899065,1.0742588,1.0742588,1.8308514,1.8308514,-2.087532,0,0,4.1985922,0,14,14,1,0,8,3.9375,7.1999998,11.755101,6.125,11.759999,8.999999,0,0,1,0,4.0900002,-2.99506,4.3335257,0,1,0,1,0,3,0,0,0,0.16613305,-0.16613305,0.34912986,0.5,117.6338,8.3692026,0,0,0,0,0,0,43.473358,0,0,0,0,0,1,0.25651577,0,0,0.74348426,0,169.47636,43.473358,0,0,126.003,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,169.47636,0,0,0,169.47636,0,3,1,0,0,0,1,3.1846001,0,0,5.5519104,0,0,0,0,0,0,193.66756,4.5455999,0,0,0,5.5519104,0,0,0,193.66756,0,0.75787848,3.8073549,2.2623148,5.6119804,169.47636,163.72849,0,0,0,0,169.47636,0,0,150.31,74,5,30 OCc1cocc1,Furan-3-methanol,DougDB3DMolFile,2.286,4412-91-3,14.404758,1,1,0,0,1,0,5,0,13,1,2,7,3,18.986301,1.4604846,0,0,5,0,0,6,0,0,2,0,0,2.2121992,-2.223978,-0.67771822,0.79573905,2.269187,-2.1319709,-0.60575664,0.61446571,2.3899527,-1.9827825,-0.55846018,0.89604354,2.5185068,8.4752417,1,0.14285715,5,13,0,7,2,1,0.14285715,8,0,5.112884,3.7946196,2.9391575,3.4057775,3.4318516,2.0518694,1.264237,1.7247449,0,0,0.83396989,4,0,-0.85039061,-0.37085655,0.1950565,1.8767699,-0.77974522,-0.29118508,0.0018144168,2.0025179,-0.4944858,-0.23335752,0.26731262,2.1255412,1.6697559,3.3485889,2.1397042,0.83225679,0.83225679,-0.77455872,0,2.2702026,2.5972826,0,14,14,1,0,5.1428571,2.34375,1.1851852,3.9713671,1.718528,0.81932092,0.97498655,2,1,1,0,0.219,-0.75454998,2.6803815,0,1,5,1,1,1,0,0,0,0.66264433,-0.66264433,0.31965649,0.67545378,15.808495,2.2085397,0,44.116947,22.058474,0,0,0,0,0,0,13.566921,0,2.503756,0.61970913,0.16028501,0.16028501,0.38029084,0.839715,0.22000584,62.133984,16.070677,16.070677,38.12915,84.192459,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,100.26314,0,0,0,100.26314,0,2,0,1,0,0,1,1.0383,25.385227,0,0,0,3.185575,9.5073462,0,57.456043,0,20.926258,2.4835801,9.5073462,25.385227,0,3.185575,0,78.382301,0,0,33.369999,0.86312056,3.8073549,1.8374848,5.2397637,100.26314,110.37928,0,0,0,0,40.075508,46.620705,13.566921,98.100998,43,4,30 O=Cc1c(OC)cc(OC)c(OC)c1,Benzaldehyde 2 4 5-trimethoxy-,DSSTox2DMolFile,3.598,4460-86-0,28.809517,0,0,1,2,4,0,6,0,26,0,4,14,9,37.972603,1.4604846,0,0,10,0,0,12,0,0,4,0,0,2.6196747,-2.3106337,-0.44926926,0.25343698,2.2875865,-2.2945657,-0.35018003,0.35857853,2.4586742,-2.0279729,-0.17838234,0.484005,2.5763288,19.824484,4,0.2857143,6,26,1,14,1,4,0.2857143,19,0,10.552042,8.3650436,6.7320509,7.4307213,6.7610803,4.0161953,1.9433757,2.7079082,0,0,0.82065821,7,0,-0.78946161,-0.41582006,-0.1071291,2.2268584,-0.89146161,-0.32006645,0.027122522,2.3788416,-0.4870314,-0.16629586,0.035272278,2.5009301,4.3403792,6.1856737,6.1856737,1.6662676,1.6662676,-2.0341895,0,4.5402541,5.1945448,0,14,14,1,0,12.071428,5.7777777,2.75,9.3661032,4.3870897,2.053688,2.9349954,4,0,1,0,1.52274,-1.54213,5.2292385,0,1,6,1,1,4,0,0,0,1.2619505,-1.2619505,0.18715215,0.25952947,15.808495,26.475554,16.917038,106.97529,22.058474,0,0,0,0,0,0,0,13.566921,7.5112681,0.79391319,0.10070175,0.10070175,0.20608684,0.89929825,0.10538509,166.17638,21.07819,21.07819,43.136665,188.23485,22.058474,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,209.31303,0,0,0,209.31303,0,4,1,1,0,0,0.21428572,1.5249,32.999664,0,20.14522,0,27.047791,106.1516,0,35.286369,0,15.730285,5.14855,23.862217,32.999664,0,18.915859,0,35.286369,0,126.29682,44.759998,0.59167278,4.8073549,2.5936379,7.3349781,209.31303,224.33943,21.07819,0,0,0,166.17638,22.058474,21.07819,196.202,295,21,64 O=C(O)CC(CC(=O)O)(C)C,Glutaric acid 3 3-dimethyl- (8CI),DougDB3DMolFile,1.0549999,4839-46-7,23.529516,0,0,2,3,4,0,0,0,23,4,8,11,5,33.370892,1.4509083,0,0,7,0,0,12,0,0,4,0,0,3.8164685,-2.6697059,-0.34171468,0.31295347,2.6873324,-2.6152458,-0.29752508,0.30358416,2.7511704,-2.4415591,-0.16839133,0.44269487,2.91519,15.034484,4,0.40000001,0,22,2,10,4,4,0.40000001,20,0,9.0689144,6.6251373,4.9142137,5.0689139,4.8330045,3.2696755,2.4142137,2.5236034,0,0,0.89195871,6,0,-0.77905679,-0.40219289,0.021567903,2.366766,-0.87660283,-0.34045279,0.01229247,2.4083979,-0.52924091,-0.18424945,0.12202977,2.572139,4.5151005,8.7914362,3.139477,0.30720913,0.51102853,-0.75701678,0,1.9090425,3.9875853,-1.9824919,4.5879679,14,1.092366,5.7271838,11,4.1326532,6.4000001,9.1894398,3.3840001,5.14744,2.8270059,4,2,1,0,0.67500001,-0.57827002,3.8982935,0,1,0,1,0,4,0,0,0,0.82182485,-0.82182485,0.36684161,0.31831241,58.816898,31.616989,0,0,0,0,29.416998,0,0,27.133842,0,0,27.133842,0,0.6752165,0.31167084,0.15583542,0.3247835,0.68832916,0.16894808,117.56773,54.267685,27.133842,56.550838,119.85088,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,174.11858,0,0,0,174.11858,0,3,0,0,0,0,0,0.96200001,0,15.490929,47.724434,50.770454,0,0,0,0,37.736813,66.652031,3.82866,47.724434,0,50.770454,0,0,37.736813,15.490929,66.652031,74.599998,0.64681429,4.321928,2.4386826,6.6012926,174.11858,166.00879,0,0,0,0,90.433891,29.416998,54.267685,160.16899,164,10,48 Clc1c(Cl)c(Cl)cc(O)c1Cl,Phenol 2 3 4 5-tetrachloro-,DSSTox2DMolFile,5.737,4901-51-3,21.415586,0,0,1,1,1,0,6,0,13,1,2,11,10,22.595942,1.7381493,0,0,6,4,0,2,0,0,1,0,0,2.6751878,-2.1064537,-0.68798548,0.66250193,2.1603537,-1.8840098,-0.25498715,1.1678703,2.4421494,-1.7815902,-0.25636414,1.122993,2.4948466,3.8664141,0,0,6,13,0,11,1,0,0,7,0,8.5938578,8.0601377,3.0773504,3.5938582,5.036581,4.0687437,1.5773503,2.1498299,0,0,1.1857121,5,0,-0.7536906,-0.41357237,0.021577787,1.8917385,-0.76159233,-0.096089393,0.62103862,2.1952019,-0.42719531,-0.054103795,0.57178938,2.2382512,1.9446245,2.0718398,0.32282352,4.1229367,4.1338181,-3.9687436,0,4.0342236,4.5570993,-0.040156923,8.3784399,14,1.1834602,0.02443409,9.090909,3.1640625,1.6,12.139036,4.3515167,2.2579994,4.8021107,1,1,1,0,3.9949999,-3.9600899,4.6652713,0,1,6,1,1,0,0,0,0,0.51029468,-0.51029468,0.28037125,0.37038818,15.808495,18.078985,8.458519,0,0,0,0,0,118.32779,0,13.566921,0,0,0,1,0.75696838,0,0,0.24303161,0,174.24071,131.89471,0,0,42.346001,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,174.24071,0,0,0,174.24071,0,3,0,1,0,0,0,4.0057998,25.385227,0,0,0,0,0,14.002426,17.643185,0,161.838,4.8146801,0,25.385227,0,19.245853,0,17.643185,0,156.59457,20.23,0.68403846,4.4594316,2.1073608,6.6431947,174.24071,193.87251,0,0,0,0,160.67378,0,13.566921,231.89299,140,17,54 C(Cc1ccncc1)c1ccncc1,Pyridine 4 4'-(1 2-ethanediyl)bis-,DSSTox2DMolFile,3.086,4916-57-8,31.321516,1,1,0,0,2,0,12,0,26,0,2,14,12,34.172333,1.3143204,0,0,12,0,0,12,0,2,0,0,0,1.6127447,-2.4616861,-0.62351507,0.72050589,2.4251778,-2.4063599,-0.53807992,0.80591482,2.4908464,-2.1943829,-0.49986199,0.85431087,2.699939,15.758484,3,0.2,12,27,0,15,3,3,0.2,15,0,9.6399822,7.927443,7.0330157,8.2257681,6.9494896,4.7279363,3.6951406,4.9494896,0,0,0.71985197,9,0,-0.76855087,-0.35806134,0.095838927,2.2872593,-0.74905616,-0.26386139,0.16445385,2.3880432,-0.50632656,-0.21605732,0.19305076,2.5641932,4.1832666,3.9053054,3.9053054,2.8123059,2.8342218,-3.0860138,0,6.1260319,5.7502217,0.050434195,14,8.2857456,1.2229816,0.030467819,10.515555,5.7777777,3.5918367,7.0891247,3.7631612,2.2780161,1.9055371,2,0,1,0,1.9198,-1.3599,5.8516583,0,1,12,1,2,3,0,0,0,0.52220237,-0.52220237,0.18873984,0.46407086,94.850967,81.198021,0,0,0,0,0,4.4170794,0,0,0,11.365152,0,0,0.94075441,0.082271442,0.059245579,0.059245579,0.91772854,0,180.46606,15.782231,11.365152,11.365152,176.049,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,191.83122,0,0,0,191.83122,0,5,0,2,0,0,0.71428573,2.26174,0,33.57106,0,0,6.37115,37.736813,0,139.43016,0,0,5.5882001,0,33.57106,0,6.37115,0,177.16698,0,0,25.780001,0.61744827,4.9068904,2.948199,7.2638764,191.83122,239.14082,11.365152,0,0,0,180.46606,0,11.365152,184.24199,343,15,66 O=[N+]([O-])c1c(O)cccc1C,Phenol 3-methyl-2-nitro- (9CI),DougDB3DMolFile,3.5209999,4920-77-8,20.493551,1,1,0,0,1,0,6,0,18,1,2,11,8,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.602212,-2.2449117,-0.51356691,0.59047323,2.3171487,-2.1293955,-0.41070959,0.64463675,2.4566619,-2.0033276,-0.33069906,0.76726782,2.5556219,8.9084492,1,0.090909094,6,18,1,11,1,1,0.090909094,11,0,8.4307213,5.9429746,4.2320509,4.8533711,5.1258979,3.0563788,2.2440169,3.0605135,0,0,0.89277524,5,0,-0.73896062,-0.4237074,0.088260464,2.1258097,-0.8098762,-0.22078103,0.12521164,2.266454,-0.490906,-0.17332248,0.23121837,2.3663898,3.6093369,4.3897147,2.15519,1.8466412,1.6843138,-1.9835401,0,4.4474192,3.9707568,-0.73695612,6.5525866,14,1.779294,0.79613894,9.090909,3.5999999,1.9753087,6.4386897,2.450659,1.2973132,1.4344575,4,1,1,0,1.827,-1.97363,3.8863957,1,1,6,1,1,1,0,0,0,0.69999212,-0.69999212,0.44109482,0.36893445,79.042473,4.0280342,0,8.458519,0,0,6.6995511,0,0,0,13.566921,0,33.931049,0,0.72118604,0.32593903,0.23284054,0.27881399,0.674061,0.045973442,105.09595,47.497971,33.931049,40.6306,98.228577,6.6995511,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,145.72655,0,0,0,145.72655,0,3,0,1,0,0,0,1.60882,25.385227,7.0856161,0,50.935009,3.185575,0,0,52.929554,0,41.326191,3.94982,7.0856161,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,33.326015,66.050003,0.68403846,4.4594316,2.139905,6.6383791,145.72655,163.62573,0,0,0,0,98.228577,33.931049,13.566921,153.13699,144,15,52 S=C1N(CC)C(=O)CC(=O)N1CC,Barbituric acid 1 3-diethyl-2-thio- (8CI),DSSTox2DMolFile,1.647,5217-47-0,28.785517,1,1,0,0,3,0,0,0,25,0,3,13,5,45.076855,1.8030742,0,0,8,0,0,12,0,2,2,0,1,2.7081275,-2.601208,-0.2335732,0.049008224,2.5655653,-2.7263284,-0.16038091,0.15806741,2.4709458,-2.3005841,0.06993369,0.41849622,2.8576684,20.134483,2,0.15384616,0,25,3,13,2,2,0.15384616,22,0,10.008072,8.5569887,5.6213202,5.8533711,6.1125908,4.6688237,2.1213202,2.23071,0,0,0.88448763,6,0,-0.83399773,-0.41782179,-0.11099178,2.338244,-0.97794253,-0.39080068,-0.037,2.2773423,-0.51607847,-0.14102249,0.17434992,2.6163735,5.1290588,5.6770515,5.6770515,1.3654733,1.3654733,-2.2830012,0,3.17733,5.2274957,0,14,14,1,0,11.076923,4.4814816,2.0833333,9.2454882,3.6791739,1.6864853,2.6165969,4,0,1,0,-0.44299999,-2.1054299,5.2546797,0,1,6,1,1,2,0,0,0,1.13354,-1.13354,0.21813339,0.26057243,58.816898,13.166624,71.983521,15.808495,25.899061,0,0,0,0,0,0,0,27.133842,0,0.75079513,0.12750359,0.12750359,0.24920489,0.87249643,0.12170129,159.77554,27.133842,27.133842,53.032902,185.67461,25.899061,0.5,1,0,0,0,0,1,0,0,0,1,0,212.80844,0,0,0,212.80844,0,3,0,1,0,0,0.53846157,0.37200001,0,17.050716,47.724434,36.879158,0,0,0,0,18.868406,111.84406,5.1989999,47.724434,6.2486277,0,0,0,18.868406,47.681244,111.84406,72.709999,0.6193822,4.7004399,2.3731642,7.1309609,212.80844,212.74011,58.518353,0,0,0,115.2244,39.065685,58.518353,200.26199,228,21,62 Clc1cc2NC(=S)Sc2cc1,2(3H)-Benzothiazolethione 5-chloro- (9CI),NIH3DMolFile,4.7979999,5331-91-9,24.067171,0,0,1,1,1,0,6,0,15,1,2,11,8,28.951874,1.930125,0,0,7,1,0,4,0,1,0,0,2,2.0048814,-2.1639402,-0.62881589,0.67043912,2.2566364,-2.1603212,-0.37034819,0.95687783,2.4681633,-1.8104864,-0.3325887,1.0699707,2.6982758,8.8728275,0,0,6,16,1,12,1,0,0,9,0,7.8449349,7.815434,3.7320509,4.4307213,5.2540202,4.6420979,1.7380339,2.4663265,0,0,1.0093106,6,0,-0.80948824,-0.40632892,0.090503208,2.0186815,-0.98733747,-0.23911291,0.40284958,2.2485299,-0.39492607,-0.10022311,0.48545694,2.4158661,2.3528464,2.8969662,0.72588116,2.9684858,2.9684858,-3.6261742,0,4.992641,5.040916,0,14,14,1,0,7.6388888,2.8027682,1.4512472,8.1519136,3.011749,1.5690153,2.231956,1,1,1,0,2.7019999,-4.1867099,5.1266093,0,1,10,1,2,0,0,0,0,0.34193081,-0.34193081,0.3417469,0.50751966,62.261761,11.219297,31.384512,0,0,0,0,0,49.342564,0,5.6825762,0,0,0,1,0.3441422,0,0,0.6558578,0,159.89072,55.025143,0,0,104.86557,0,0.5,1,0,0,0,0,1,0,0,0,1,0,159.89072,0,0,0,159.89072,0,3,0,2,0,0,0.18181819,3.1424999,0,18.01075,0,0,0,1.5507339,3.5006065,52.929554,0,119.31696,5.3531699,0,0,1.5507339,3.5006065,20.767498,52.929554,0,116.56021,44.119999,0.71860999,4.5849624,2.279321,6.6090889,159.89072,195.84555,31.384512,0,0,5.6825762,112.17195,10.651674,37.067089,201.701,143,13,58 O=C(OC)c1c(N)cc(C(=O)OC)cc1,1 4-Benzenedicarboxylic acid 2-amino- dimethyl ester,DSSTox2DMolFile,4.369,5372-81-6,29.242723,1,1,0,0,2,0,6,0,26,1,3,15,8,42.938404,1.6514771,0,0,10,0,0,11,0,1,4,0,0,2.4953938,-2.2678401,-0.29799363,0.27877486,2.2851386,-2.3658371,-0.098164901,0.41459668,2.329391,-1.9790221,-0.066563159,0.42679343,2.5847008,17.113277,2,0.13333334,6,26,2,15,1,4,0.26666668,18,0,11.422285,8.4423943,6.2320509,7.0080719,7.0957541,4.1597023,2.2380338,3.1329932,0,0,0.85907483,9,0,-0.80793637,-0.41857481,-0.042620733,2.2168584,-1.334457,-0.20794384,0.090953648,2.2728276,-0.48293874,-0.13139158,0.061021749,2.5007193,5.6404362,8.824523,5.3157392,1.1360908,1.1360908,-1.9993886,0,5.6316791,5.5031915,0,14,14,1,0,13.066667,5.915,3.2256,9.2657051,4.0805655,2.1753137,2.5206211,5,2,1,0,1.151,-1.86922,5.4345002,0,1,6,1,1,2,0,0,0,1.2091011,-1.2091011,0.24550632,0.24423924,47.425484,11.116631,0,71.316856,0,29.416998,0,0,0,17.742489,0,0,32.141354,0,0.70568746,0.2384963,0.15366888,0.29431251,0.7615037,0.14064364,147.60146,49.883842,32.141354,61.558353,159.27597,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,209.15982,0,0,0,209.15982,0,5,0,1,0,0,0.26666668,0.84200001,32.897186,15.490929,21.999775,0,54.095581,70.767738,0,52.929554,0,2.7567475,5.3533401,69.724205,0,0,6.37115,2.7567475,85.826744,15.490929,70.767738,78.620003,0.56650949,4.9068904,2.8629229,7.5015812,209.15982,230.61205,27.133842,0,0,17.742489,129.85898,34.424511,44.876331,209.20099,378,22,70 S(CCSCC)CC,1 2-Bis(ethylthio)ethane,DSSTox2DMolFile,3.3970001,5395-75-5,25.695103,1,0,0,1,0,0,0,0,22,0,0,8,8,27.294752,1.2406706,0,0,6,0,0,14,0,0,0,0,2,2.5300605,-2.5273626,-0.059716843,0.038423225,2.4768076,-2.485311,0.123,0.36604941,2.5734,-2.204452,0.1057,0.41317946,2.8350611,19.864899,5,0.71428573,0,21,0,7,7,5,0.71428573,21,0,6.2426405,7.2779169,4.8284273,4.8284273,3.9142137,5.378315,1.9142135,1.9142135,0,0,0.83085561,7,0,-0.77158463,-0.25914231,-0.12157678,2.0757668,-0.85032028,-0.037,0.15448451,2.2095246,-0.50281364,-0.054299999,0.21042821,2.4012599,2.785079,1.1439267,1.1439267,1.8137196,1.8137196,-2.0460887,0,0,4.1985922,0,14,14,1,0,8,7,7.1999998,11.755101,10.888888,11.759999,15.999999,0,0,1,0,2.424,-2.2287199,4.409039,0,1,0,1,0,5,0,0,0,0.27865914,-0.27865914,0.24824548,0.5,58.816898,71.138222,0,0,0,0,0,0,0,39.521236,0,0,0,0,1,0.23319615,0,0,0.76680386,0,169.47636,39.521236,0,0,129.95512,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,169.47636,0,0,0,169.47636,0,4,0,0,0,0,1,2.4926,0,0,0,68.934258,0,0,0,0,0,131.09111,4.5999999,0,0,0,0,0,0,68.934258,131.09111,0,0.75787848,3.8073549,2.6100054,5.5676222,169.47636,163.925,0,0,0,0,169.47636,0,0,150.31,84,5,26 O=C(OCCCCCCCC)C(O)C,Propanoic acid 2-hydroxy- octyl ester,DougDB3DMolFile,3.9260001,5464-71-1,36.435448,1,0,0,1,2,0,0,0,36,1,3,14,10,45.201168,1.2555881,0,0,11,0,0,22,0,0,3,0,0,3.0596929,-2.6927035,-0.31125897,0.22585501,2.6337478,-2.5791078,-0.24634132,0.23367168,2.7889204,-2.4440176,-0.093319185,0.28625751,2.8819327,26.924555,8,0.61538464,0,35,1,13,8,9,0.69230771,34,0,10.811555,9.2908077,8.0270977,8.1044483,6.6807394,5.5282545,4.573132,4.6177902,1,1,0.76121521,11,0,-0.80183923,-0.35071129,-0.037779476,2.4460914,-0.92248249,-0.27384934,-0.027659472,2.5486686,-0.53191996,-0.16175434,0.014978579,2.6555033,3.5539448,5.6913795,4.1057,2.9976242,2.9976242,-2.6692019,0,0.95525849,5.6667962,0,14,14,1,0,14,9.5510206,9.3727808,13.074988,8.8699131,8.6669998,8.2838583,3,1,1,0,2.9920001,-3.2284601,5.7614636,0,1,0,1,0,8,0,0,0,0.77332282,-0.77332282,0.3911868,0.38727447,153.66786,0,0,22.058474,8.458519,0,14.708499,45.216946,0,0,0,13.566921,16.070677,0,0.7689389,0.12968746,0.12968746,0.23106112,0.87031257,0.10137366,175.72633,29.637598,29.637598,52.804615,198.89336,23.167019,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,228.53096,0,0,0,228.53096,0,6,0,0,0,0,0.64285713,2.2709,25.385227,7.7454643,41.330753,20.926258,0,0,0,0,113.21043,66.652031,5.6015801,34.862103,25.385227,0,6.4686494,0,113.21043,28.671722,66.652031,46.529999,0.56466961,4.7004399,3.2986307,7.2301145,228.53096,236.61903,13.566921,0,0,0,184.18486,17.212255,27.133842,202.29399,417,13,54 Clc1c([N+](=O)[O-])cc(C(=O)C)cc1,4'-Chloro-3'-nitroacetophenone,DSSTox2DMolFile,4.559,5465-65-6,23.766758,1,1,0,0,1,0,6,0,19,0,1,13,9,36.445961,1.9182085,0,0,8,1,0,6,0,1,3,0,0,2.5624354,-2.207958,-0.58516324,0.62093568,2.3072896,-2.192461,-0.38926184,0.72588801,2.3871806,-1.9565979,-0.36598369,0.82594407,2.5708256,9.1932421,2,0.15384616,6,19,2,13,1,2,0.15384616,11,0,10.008072,7.5379028,4.7320509,5.4307213,6.0197444,3.8478599,2.4880338,3.3770101,0,0,0.96262312,6,0,-0.70590734,-0.41829142,0.06028777,2.1335261,-0.80972379,-0.172473,0.20221019,2.2439861,-0.4911893,-0.14141516,0.28673506,2.3966162,4.7529535,3.2731714,3.2731714,2.9149098,2.9149098,-3.2469909,0,5.4053946,4.7885656,0,14,14,1,0,11.076923,4.4814816,2.7210884,8.6737194,3.4306245,2.0431941,2.288944,4,0,1,0,2.3210001,-3.2216699,4.7879324,1,1,6,1,1,2,0,0,0,0.88371617,-0.88371617,0.33764073,0.32965723,33.825527,49.24498,4.5197463,8.458519,0,6.6995511,0,0,29.581947,0,0,0,47.497971,0,0.69861507,0.42863077,0.26412964,0.30138493,0.57136923,0.03725528,125.63072,77.079918,47.497971,54.197521,102.74832,6.6995511,0.5,1,0,0,0,0,1,0,0,0,1,0,179.82825,0,0,0,179.82825,0,3,1,1,0,0,0,2.4507999,0,12.773228,0,50.935009,27.047791,0,3.5006065,52.929554,0,75.231407,4.81109,30.947832,0,50.935009,6.6861815,2.7567475,52.929554,5.6876111,72.474655,62.889999,0.6193822,4.7004399,2.4961061,7.1105013,179.82825,201.05998,13.566921,0,0,0,123.87175,42.389568,13.566921,199.593,240,18,62 Clc1c(Cl)cc(Cl)c(OP(=O)(OC)OC)n1,Phosphoric acid dimethyl 3 5 6-trichloro-2-pyridinyl ester,DougDB3DMolFile,8.1639996,5598-52-7,31.465551,0,0,2,3,4,0,6,0,23,0,4,16,8,51.98407,2.2601769,0,0,7,3,0,7,0,1,4,1,0,2.6094606,-2.3307364,-0.44336665,0.37375233,2.4477117,-2.3480775,-0.29829228,0.66177481,2.5799823,-2.0873404,-0.12281969,0.71022278,2.699105,24.418449,4,0.25,6,23,0,16,4,4,0.25,17,0,12.344935,11.400878,4.5773501,5.0165076,7.4148326,6.4369149,1.0773503,1.4831632,0,0,1.1371782,8,0,-0.72349101,-0.38615149,-0.071521811,2.1083868,-1.294395,-0.2825132,0.32867754,2.2872529,-0.48716274,-0.12540208,0.32927322,2.3945758,6.4335489,5.1130314,5.1130314,3.4536769,3.4536769,-4.2058344,1.3554957,3.8706594,6.3571877,0,14,14,1,0,14.0625,5.5576558,3.495199,17.28838,6.9283218,4.402688,7.4862156,5,0,1,0,2.6359999,-3.1352701,6.4884291,0,1,6,1,1,4,0,0,0,1.2488797,-1.2488797,0.36262566,0.22889537,15.808495,9.0394926,9.0107584,84.266388,0,0,18.713068,0,104.47498,0,4.6659718,9.3319435,5.6825762,0,0.87077236,0.47570297,0.057528291,0.12922761,0.524297,0.071699321,227.26608,124.15547,15.01452,33.727589,136.83821,18.713068,0.5,1,0,0,0,0,1,0,0,0,1,0,260.99368,0,0,0,260.99368,0,4,0,1,0,0,0.5625,2.7513001,29.355396,16.78553,13.843261,0,0,70.767738,10.072992,17.643185,0,138.95537,6.0833001,36.277027,23.707159,0,14.887593,0,17.643185,0,204.90851,57.650002,0.54356444,5,2.8036928,7.7139277,260.99368,263.29471,30.743656,0,0,0,184.91069,45.339329,30.743656,306.46899,434,24,78 Clc1nc(N)nc(C)c1,2-Pyrimidinamine 4-chloro-6-methyl- (9CI),DSSTox2DMolFile,3.007,5600-21-5,18.280758,1,1,0,0,2,0,6,0,15,1,3,9,4,26.729055,1.7819371,0,0,5,1,0,6,0,3,0,0,0,2.4033213,-2.2154503,-0.52287793,0.46794429,2.2115247,-2.3374386,-0.3503055,0.56301463,2.3111804,-1.9550998,-0.19906662,0.76581007,2.4834487,8.9592419,0,0,6,15,0,9,1,0,0,9,0,6.8533711,5.6830211,3.0773504,3.4391575,4.1815405,2.8273993,1.0773503,1.3938469,0,0,0.94067061,4,0,-0.76423287,-0.41275862,0.050191075,1.9098905,-1.3350892,-0.19767301,0.14049023,2.0104191,-0.47993749,-0.13324432,0.29591072,2.1968586,5.1814179,4.8144712,1.0281217,0.53828537,0.57258266,-1.4662243,0,3.5737531,3.642705,0.080894187,14,8.0554924,1.3394947,0.050286356,7.1111112,2.7222223,2,5.7362294,2.12937,1.5181906,1.3571726,3,2,1,0,0.51800001,-1.9693,3.5851855,1,1,6,1,1,0,0,0,0,0.54232204,-0.54232204,0.43854097,0.40334725,15.808495,36.108002,9.0107584,0,15.681574,0,0,0,47.324436,0,0,11.365152,0,0,0.80009574,0.43377882,0.084000632,0.19990423,0.56622118,0.11590361,108.25169,58.68959,11.365152,27.046726,76.608826,15.681574,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,135.29842,0,0,0,135.29842,0,3,0,1,0,0,0.44444445,1.02062,32.897186,33.57106,0,0,2.7567475,0,3.0717793,17.643185,0,74.373749,3.6191399,0,33.57106,0,5.8285265,1.8990928,50.540371,0,72.474655,51.799999,0.7642045,4.1699252,1.9591479,6.0257225,135.29842,146.20314,11.365152,0,0,17.742489,81.498444,24.692331,29.107641,143.577,84,9,42 O(C)c1c(C)c(OC)ccc1,2 6-Dimethoxytoluene,DSSTox2DMolFile,3.8770001,5673-07-4,25.445517,1,1,0,0,2,0,6,0,23,0,2,11,9,30.49305,1.3257848,0,0,9,0,0,12,0,0,2,0,0,2.4866076,-2.3418565,-0.38933435,0.3855533,2.3010156,-2.2874339,-0.31602377,0.49013174,2.4787376,-2.0576158,-0.22106166,0.53951639,2.5906119,16.950483,2,0.18181819,6,23,0,11,1,2,0.18181819,17,0,8.2675848,7.0485473,6.2320509,6.8533711,5.2912235,3.4687619,2.2440169,3.0605135,0,0,0.74491924,6,0,-0.79243487,-0.37076247,-0.075596541,2.1779242,-0.89022559,-0.26064336,0.077771656,2.3492532,-0.4870806,-0.14687502,0.076348692,2.455426,1.9103518,4.0618763,4.0618763,1.8739263,1.8739263,-1.8909369,0,3.4371705,4.4016838,0,14,14,1,0,9.090909,4.1326532,1.9753087,7.1800485,3.1784728,1.4834069,2.0746899,2,0,1,0,2.112,-1.6461101,4.4910669,0,1,6,1,1,2,0,0,0,0.65587455,-0.65587455,0.2761718,0.5,79.042473,16.917038,0,71.316856,0,0,0,0,0,0,0,0,0,5.0075121,0.97093451,0.029065471,0.029065471,0.029065471,0.97093451,0,167.27637,5.0075121,5.0075121,5.0075121,167.27637,0,0.5,1,0,0,0,0,1,0,0,0,1,0,172.28389,0,0,0,172.28389,0,3,0,1,0,0,0.18181819,2.0122199,21.999775,0,0,0,3.185575,70.767738,0,52.929554,0,43.81287,4.4282999,0,21.999775,0,13.672431,0,52.929554,0,104.09375,18.459999,0.68403846,4.4594316,2.3053715,6.6203408,172.28389,188.07004,5.0075121,0,0,0,167.27637,0,5.0075121,152.19299,150,15,50 N(C)(C)c1ncccc1,2-Pyridinamine N N-dimethyl- (9CI),DSSTox2DMolFile,2.983,5683-33-0,21.187929,1,1,0,0,1,0,6,0,19,0,1,9,6,25.839857,1.3599925,0,0,7,0,0,10,0,2,0,0,0,2.2770474,-2.4515448,-0.52624053,0.57184845,2.3428249,-2.5382872,-0.43934849,0.6604647,2.3382313,-2.1398058,-0.37818804,0.71793491,2.6536171,14.23207,1,0.11111111,6,19,0,9,2,1,0.11111111,13,0,6.6902347,5.7038283,4.809401,5.4057775,4.3045306,2.8885148,1.2886752,1.9082483,0,0,0.71374118,5,0,-0.8267805,-0.34506461,0.016881125,2.0575135,-0.98086458,-0.25333044,0.12363553,2.139287,-0.47988388,-0.18171653,0.15490653,2.3481822,3.1883061,3.0730534,3.0730534,1.115154,1.1618005,-1.5001763,0,3.3217289,3.78108,0.10753031,14,7.9190626,1.4068041,0.067821324,7.1111112,3.2396693,2,4.8594098,2.0925777,1.2218868,1.1298548,2,0,1,0,0.99400002,-0.36541,3.7923448,0,1,6,1,1,1,0,0,0,0.46691611,-0.46691611,0.25664619,0.5022735,47.425484,88.098427,11.190562,0,0,0,0,0,0,0,0,5.6825762,0,0,0.96271205,0.037287965,0.037287965,0.037287965,0.96271205,0,146.71448,5.6825762,5.6825762,5.6825762,146.71448,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,152.39705,0,0,0,152.39705,0,3,0,1,0,0,0.77777779,1.1476001,3.1243138,16.78553,0,0,0,65.794373,0,70.143913,0,2.3279202,3.8564,0,16.78553,3.1243138,0,2.3279202,70.143913,0,65.794373,16.129999,0.7642045,4.1699252,2.1498685,6.0047355,152.39705,157.04712,5.6825762,0,0,0,135.52391,11.190562,5.6825762,122.171,88,9,40 NCC(C)(C)C,1-Propanamine 2 2-dimethyl- (9CI),DSSTox2DMolFile,2.2639999,5813-64-9,18.56831,1,1,0,0,1,0,0,0,19,1,2,6,5,20.995266,1.105014,0,0,5,0,0,13,0,1,0,0,0,3.1684899,-2.70154,0.023529764,0.042695858,2.6330945,-2.7457597,0.123,0.123,2.7043326,-2.4444642,0.1057,0.1057,2.8890643,13.551691,0,0,0,18,0,5,3,1,0.2,18,0,5.2071066,4.7844572,4.2071066,4.2071066,2.5606601,2.2618017,1.8535534,1.8535534,0,0,0.67033398,3,0,-0.83954048,-0.13647023,-0.11730414,2.2220037,-1.3635355,-0.037,-0.037,2.2848833,-0.53064495,-0.063730001,-0.054299999,2.4410586,2.0694878,1.2874285,0.57224542,-2.3704696,0.92028737,-0.7322343,0,0,2.7736895,0.99949747,14,3.7013888,1.004329,4.5283694,6,1.6326531,5.3333335,6,1.6326531,5.3333335,1.6326531,1,2,1,0,1.086,-0.21442001,2.7594762,0,1,0,1,0,1,0,0,0,0.13138857,-0.13138857,0.83123088,1,88.225349,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.14051527,0,0,0.85948473,0,126.26734,17.742489,0,0,108.52486,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,126.26734,0,0,0,126.26734,0,2,0,0,0,0,1,0.99119997,32.897186,0,0,18.439579,0,0,0,0,0,99.978043,2.85094,0,0,0,0,32.897186,0,18.439579,99.978043,26.02,0.85240519,3.321928,1.5058231,4.7979026,126.26734,110.48521,0,0,0,0,108.52486,0,17.742489,87.166,28,3,24 O=C(O)[C@@]1(C)C2[C@@](C)(C3C(=CC2)C[C@](C=C)(C)CC3)CCC1,1-Phenanthrenecarboxylic acid 7-ethenyl-1 2 3 4 4a 4b 5 6 7 8 10 10a-dodecahydro-1 4a 7-trimethyl- (1theta-(1alpha 4abeta 4balpha 7alpha 10aalpha))-,DSSTox2DMolFile,5.5409999,5835-26-7,56.807789,0,0,2,2,2,0,0,0,52,2,4,22,19,60.777584,1.1687998,0,0,20,0,0,30,0,0,2,0,0,1.8753593,-2.9412367,-0.080254681,0.053191669,2.9096684,-2.8577242,-0.026743863,0.13400322,3.0001872,-2.6868532,0.093545616,0.20693968,3.1641471,33.754211,2,0.083333336,0,54,3,24,2,2,0.083333336,51,0,16.173363,14.321717,13.466255,14.173362,10.250602,8.8105421,8.3828106,9.0959005,5,2,0.73827481,10,0,-0.79791337,-0.28801399,-0.10680833,3.2258964,-0.88432062,-0.22673264,-0.037,3.3268363,-0.53503668,-0.11352215,-0.015762391,3.4574575,2.2871833,6.5376844,3.7310529,5.4429874,5.6245027,-5.6785684,0,2.3407981,8.9130564,-0.99021548,4.9948092,14,1.05655,2.7584274,16.84375,5.5226827,2.5123968,14.974275,4.8807793,2.2108827,3.3220966,2,1,1,1,3.869,-5.9194899,8.8980007,0,1,16,1,3,2,1,0,0,0.52543312,-0.52543312,0.57190239,0.49792227,203.3019,0,0,0,0,0,14.708499,63.233978,0,13.566921,0,0,13.566921,0,0.90830928,0.29304218,0.043994423,0.091690719,0.70695782,0.0476963,280.10278,90.367821,13.566921,28.275419,218.01039,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,308.3782,0,0,0,308.3782,0,5,0,3,0,0,0,5.2062001,0,7.7454643,23.862217,25.385227,8.8215923,3.185575,0,35.286369,132.07884,132.07884,8.9535799,23.862217,0,34.206818,3.185575,0,167.3652,7.7454643,132.07884,37.299999,0.46637034,5.5849624,3.0092187,8.6465912,308.3782,368.72177,0,0,0,0,266.53586,14.708499,27.133842,302.45801,926,46,126 Clc1cc(C#N)c(N)cc1,Benzonitrile 2-amino-5-chloro-,DSSTox2DMolFile,3.727,5922-60-1,20.033964,1,1,0,0,1,0,6,0,15,1,2,10,7,25.342234,1.6894822,0,0,7,1,0,5,0,2,0,0,0,2.4328337,-2.1954615,-0.62068927,0.63164711,2.1606419,-2.3268194,-0.3819904,0.85651368,2.3319318,-1.851526,-0.34035185,0.91748351,2.5002542,5.886035,0,0,6,15,0,10,1,1,0.1,8,1,7.5604777,5.8905082,3.7320509,4.5604777,4.736382,3.0672624,1.9880339,2.8745749,0,0,0.87664109,5,0,-0.80660766,-0.41537178,0.071470894,1.9513005,-1.3343248,-0.23981124,0.30530342,2.1213946,-0.40535405,-0.14539787,0.36942858,2.272763,3.045666,4.072721,1.1111622,1.9158279,1.9158279,-2.3440204,0,4.7892165,4.0430851,0,14,14,1,0,8.1000004,3.4082839,1.9911112,5.814003,2.3442712,1.3220257,1.3629599,2,2,1,0,1.521,-2.19098,4.0917335,1,1,6,1,1,1,0,0,0,0.37271717,-0.37271717,0.27232859,0.51190805,47.425484,13.427837,20.299505,0,0,0,0,0,47.324436,0,17.742489,0,0,0,1,0.44499409,0,0,0.55500591,0,146.21976,65.066925,0,0,81.152824,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,146.21976,0,0,0,146.21976,0,3,0,1,0,0,1,1.793884,32.897186,0,0,47.661102,3.185575,0,3.5006065,52.929554,0,41.905392,4.05794,0,31.059357,0,23.287928,2.7567475,85.826744,0,39.148643,49.810001,0.72192812,4.321928,2.1862772,6.3334241,146.21976,168.30605,17.742489,0,0,17.742489,90.435265,20.299505,35.484978,152.584,115,12,46 C(=C)(C)[C@H]1CC=C(C)CC1,Cyclohexene 1-methyl-4-(1-methylethenyl)- (theta)-,DSSTox2DMolFile,5.2820001,5989-27-5,28.268688,0,0,1,1,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.2807817,-2.696497,-0.0091275238,0.046064518,2.6389494,-2.5538938,0.123,0.13631085,2.7838542,-2.4267833,0.1057,0.20767193,2.9123664,17.491312,1,0.1,0,26,2,10,2,1,0.1,24,0,7.5604777,6.9831276,6.9831276,7.5604777,4.6983771,4.009202,4.009202,4.6983771,1,0,0.6482805,6,0,-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(CCCCCCCCCC)C,2-Dodecanone,DSSTox2DMolFile,5.1939998,6175-49-1,37.925034,0,0,1,2,1,0,0,0,37,0,1,13,11,39.691124,1.072733,0,0,12,0,0,24,0,0,1,0,0,2.8388162,-2.7170353,0.022977512,0.034142766,2.6528382,-2.5507712,0.123,0.123,2.8206627,-2.4645989,0.1057,0.1057,2.9065723,27.194967,9,0.75,0,36,1,12,11,9,0.75,35,0,9.9413109,9.2722092,8.8639612,8.9413109,6.2700558,5.7647843,5.5606604,5.6927052,0,0,0.67450678,11,0,-0.80273664,-0.1370225,-0.12585723,2.5152135,-0.81082743,-0.037,-0.037,2.6552701,-0.53357553,-0.054299999,-0.054299999,2.7312155,1.6570882,2.9107203,2.9107203,4.7741804,4.7741804,-4.216661,0,0.68980438,5.7253451,0,14,14,1,0,13,10.083333,12,12.072938,9.3023129,11.00853,8.6389418,1,0,1,0,4.1079998,-4.2601399,5.892014,0,1,0,1,0,9,0,0,0,0.2960476,-0.2960476,0.51034415,1,155.8764,45.216946,0,8.458519,0,0,0,76.833931,0,0,0,0,13.566921,0,0.9391942,0.06080582,0.06080582,0.06080582,0.9391942,0,209.55186,13.566921,13.566921,13.566921,209.55186,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,223.11879,0,0,0,223.11879,0,6,1,0,0,0,1,4.1062002,0,5.6876111,23.862217,0,0,0,0,0,169.81564,66.652031,5.7908001,23.862217,0,0,0,0,169.81564,5.6876111,66.652031,17.07,0.5894835,4.5849624,3.2942035,7.0021086,223.11879,237.40459,13.566921,0,0,0,201.09335,8.458519,13.566921,184.323,354,10,48 O=C/C=C/c1ccc(N(C)C)cc1,2-Propenal 3-(4-(dimethylamino)phenyl)-,DSSTox2DMolFile,4.473,6203-18-5,29.930309,1,1,0,0,1,0,6,0,26,0,1,13,10,36.051968,1.3866142,0,0,11,0,0,13,0,1,1,0,0,2.1731677,-2.472862,-0.58194298,0.59130549,2.3463306,-2.5372653,-0.50521511,0.66105229,2.4128151,-2.1461861,-0.39280009,0.76983255,2.6758928,17.149691,3,0.23076923,6,26,2,13,2,3,0.23076923,18,0,9.681798,7.896914,7.0414519,8.1044483,6.236382,4.1304455,2.7767091,4.0412416,0,0,0.71790093,9,0,-0.84302729,-0.38973749,0.026692264,2.2271874,-0.98071444,-0.26202089,0.13633057,2.3598614,-0.47990149,-0.18314902,0.17105946,2.5401683,2.6943712,4.3794284,4.3794284,2.5476685,2.5476685,-2.6237633,0,5.1720395,5.3555698,0,14,14,1,0,11.076923,5.671875,3.7037036,7.4814243,3.6903534,2.3337045,2.1237769,2,0,1,0,2.392,-1.8242199,5.4509015,1,1,7,1,1,3,0,0,0,0.53251088,-0.53251088,0.4399049,0.53171366,103.75906,67.79892,0,0,22.058474,0,0,0,0,0,0,0,13.566921,0,0.82804894,0.065482669,0.065482669,0.17195103,0.93451732,0.10646836,171.55798,13.566921,13.566921,35.625397,193.61646,22.058474,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,207.18338,0,0,0,207.18338,0,5,1,1,0,0,0.92307693,1.9647,3.1243138,0,44.007435,0,3.185575,65.794373,0,88.215919,17.643185,2.7567475,5.5867,23.862217,0,3.1243138,3.185575,2.7567475,88.215919,17.643185,85.939598,20.309999,0.6193822,4.7004399,2.913255,7.0402699,207.18338,225.83478,13.566921,0,0,0,171.55798,22.058474,13.566921,175.231,280,15,58 Clc1c([N+](=O)[O-])c(Cl)cc(Cl)c1[N+](=O)[O-],Benzene 1 3 5-trichloro-2 4-dinitro-,DSSTox2DMolFile,6.0869999,6284-83-9,23.174793,0,0,1,1,0,0,6,0,16,0,0,15,11,33.735336,2.1084585,0,0,6,3,0,1,0,2,4,0,0,2.8732603,-2.0506356,-0.60083479,0.62844366,2.3181851,-1.9875202,-0.28800079,0.95317805,2.4534311,-1.8481442,-0.28427079,0.9587971,2.5187783,4.8652072,2,0.13333334,6,16,2,15,1,2,0.13333334,8,0,11.748559,9.0064507,3.0773504,3.5938582,6.8579483,4.4557009,1.5773503,2.1498299,0,0,1.2204243,6,0,-0.67497122,-0.41825113,0.043838039,2.104084,-0.81281668,-0.1265,0.44157591,2.2691231,-0.49494386,-0.077358872,0.41919303,2.3418155,6.2917085,0.6928674,0.6928674,4.7237062,4.7237062,-4.98592,0,6.1615338,5.3026009,0,14,14,1,0,13.066667,4.8884296,2.5714285,12.815452,4.7874303,2.5152984,4.0902052,6,0,1,0,3.5810001,-5.16821,5.0778422,1,1,6,1,1,2,0,0,0,1.253996,-1.253996,0.25090998,0.20594239,15.808495,8.0560684,9.0394926,4.5197463,0,0,13.399102,0,88.745842,0,0,0,67.862099,0,0.60824919,0.75498867,0.32715529,0.39175081,0.24501131,0.064595513,126.16964,156.60794,67.862099,81.2612,50.822903,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,207.43085,0,0,0,207.43085,0,3,0,1,0,0,1,3.4632001,0,14.171232,0,101.87002,0,0,10.50182,17.643185,0,122.95943,5.4780798,14.171232,0,101.87002,10.50182,5.513495,17.643185,0,117.44593,91.639999,0.56650949,4.9068904,2.4654555,7.5586333,207.43085,221.59097,0,0,0,0,139.56874,67.862099,0,271.44299,332,25,74 Clc1c(C=O)cc([N+](=O)[O-])cc1,Benzaldehyde 2-chloro-5-nitro-,DSSTox2DMolFile,4.6719999,6361-21-3,20.673172,1,1,0,0,1,0,6,0,16,0,1,12,8,31.593628,1.9746017,0,0,7,1,0,4,0,1,3,0,0,2.4788942,-2.11461,-0.58875299,0.63648301,2.2403662,-2.0531015,-0.39908892,0.8261776,2.3521633,-1.857235,-0.37317324,0.86402369,2.5048018,7.0068278,2,0.16666667,6,16,2,12,1,2,0.16666667,8,0,9.1378279,6.615253,3.809401,4.5604777,5.6470656,3.4181132,2.0267091,2.8745749,0,0,0.99452966,6,0,-0.68439269,-0.41832939,0.057292029,2.0440617,-0.8095907,-0.21334863,0.26060528,2.165067,-0.49107227,-0.1590099,0.30538711,2.3118353,4.7596354,3.2939503,3.2939503,2.6336236,2.6336236,-2.9548037,0,5.408618,4.3346128,0,14,14,1,0,10.083333,4.296875,2.4930749,7.718905,3.2007866,1.817471,2.0588806,4,0,1,0,2.395,-2.9155099,4.3262272,1,1,6,1,1,2,0,0,0,0.88184267,-0.88184267,0.32680675,0.32104701,15.808495,42.37331,0,0,22.058474,6.6995511,0,0,29.581947,0,0,0,47.497971,0,0.53508037,0.4699429,0.2895869,0.4649196,0.53005707,0.17533271,87.763748,77.079918,47.497971,76.255997,86.939827,28.758026,0.5,1,0,0,0,0,1,0,0,0,1,0,164.01974,0,0,0,164.01974,0,3,1,1,0,0,0.83333331,2.0606999,0,7.0856161,20.14522,50.935009,27.047791,0,3.5006065,52.929554,0,41.905392,4.34939,30.947832,0,50.935009,6.6861815,2.7567475,52.929554,0,59.293865,62.889999,0.65002245,4.5849624,2.457655,6.8668957,164.01974,182.53252,13.566921,0,0,0,94.463303,55.989521,13.566921,185.56599,195,16,56 Clc1cc(NC(=O)c2c(O)c([N+](=O)[O-])ccc2)ccc1,Benzamide N-(3-chlorophenyl)-2-hydroxy-3-nitro-,DougDB3DMolFile,6.0770001,6491-02-7,36.469135,0,0,1,1,2,0,12,0,29,2,4,20,14,54.246407,1.8705658,0,0,13,1,0,9,0,2,4,0,0,1.8966002,-2.265517,-0.64178091,0.66775662,2.3032262,-2.2907536,-0.49654287,0.79554397,2.407495,-1.9333224,-0.44737151,0.92225164,2.5987508,13.132863,3,0.14285715,12,30,2,21,1,4,0.19047619,16,0,14.698306,10.794518,7.0414519,8.4138489,9.4860706,5.8988171,3.8153841,5.4494896,0,0,0.92928821,10,0,-0.80840498,-0.42815191,0.094970152,2.3093631,-0.9931336,-0.26681352,0.18130465,2.4309547,-0.49082521,-0.21308908,0.30114982,2.5933168,5.6176934,8.1610746,3.0016758,3.8618605,3.616797,-4.4060621,0,9.1600122,7.3973341,-0.99099952,4.9581919,14,1.052698,2.8082211,16.371881,7.3198571,4.25,11.972255,5.256918,3.0120037,3.146858,6,2,1,0,3.1110001,-4.5174398,7.2811937,1,1,12,1,2,3,0,0,0,1.2548999,-1.2548999,0.24944462,0.21127005,94.850967,33.264366,0,0,8.458519,12.949531,6.6995511,0,29.581947,0,13.566921,5.6825762,47.497971,0,0.67813349,0.38142356,0.21057236,0.32186651,0.61857647,0.11129416,171.26421,96.329414,53.180546,81.288147,156.22293,28.107601,0.5,1,0,0,0,0,1,0,0,0,1,0,252.55235,0,0,0,252.55235,0,5,1,2,0,0,0.40000001,3.2061,25.385227,30.35515,0,50.935009,27.047791,0,3.5006065,123.50229,0,49.905567,7.4166398,30.947832,25.385227,50.935009,11.929609,23.524246,123.50229,5.2587838,39.148643,95.150002,0.48464775,5.3923173,3.1662292,8.3454361,252.55235,305.18625,13.566921,0,0,5.6825762,172.85535,46.880581,32.816418,292.67798,838,30,100 Clc1c(C#N)c(C)ccc1,Benzonitrile 2-chloro-6-methyl-,DSSTox2DMolFile,4.0019999,6575-09-3,21.360758,1,1,0,0,1,0,6,0,16,0,1,10,8,24.490225,1.5306391,0,0,8,1,0,6,0,1,0,0,0,2.5112462,-2.2567863,-0.53688073,0.57513618,2.240859,-2.1164351,-0.35300162,0.73735565,2.3907936,-1.9757954,-0.30129284,0.77659768,2.541254,7.6392422,0,0,6,16,0,10,1,1,0.1,9,1,7.5604777,6.313158,4.7320509,5.5604777,4.7532187,3.2845705,2.4940169,3.4687619,0,0,0.82239777,5,0,-0.74575919,-0.3607305,0.05154483,2.0119066,-0.60685468,-0.22116534,0.18728988,2.1752834,-0.47875491,-0.14998463,0.27834991,2.3159728,2.0298874,1.6144924,1.6144924,3.2271097,3.2271097,-3.099602,0,4.5666218,4.1356521,0,14,14,1,0,8.1000004,3.4082839,1.75,6.177103,2.5111759,1.2532315,1.5511792,1,0,1,0,2.4519999,-2.94402,4.2913184,0,1,6,1,1,1,0,0,0,0.28730342,-0.28730342,0.35136342,0.66415447,61.02544,6.7282863,20.299505,0,0,0,0,18.017035,29.581947,0,17.742489,0,0,0,1,0.42596954,0,0,0.57403046,0,153.3947,65.341469,0,0,88.05323,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,153.3947,0,0,0,153.3947,0,3,0,1,0,0,0,2.5201039,0,0,0,47.661102,6.37115,0,3.5006065,52.929554,0,72.474655,4.0904002,0,31.059357,0,26.473503,0,52.929554,0,72.474655,23.790001,0.72192812,4.321928,2.0822816,6.3482194,153.3947,176.98004,17.742489,0,0,0,115.35271,20.299505,17.742489,151.59599,112,13,46 Brc1c(O)cccn1,3-Pyridinol 2-bromo-,DSSTox2DMolFile,2.569,6602-32-0,16.419172,1,1,0,0,2,0,6,0,12,1,3,8,5,23.40991,1.9508258,0,1,5,0,0,4,0,1,1,0,0,2.3570278,-2.0949566,-0.72469181,0.77009445,2.0843277,-1.9456425,-0.61779565,0.84614247,2.3019805,-1.7857952,-0.53521299,0.97414798,2.4042625,6.9828281,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.5904388,2.7320509,3.2760208,3.8045304,2.8927348,1.2053418,1.7415817,0,0,1.1798286,4,0,-0.75068152,-0.41634583,0.15411489,1.7905309,-0.76207465,-0.2759414,0.22726035,1.9926054,-0.42826524,-0.21464241,0.37949151,2.1091759,3.1050696,3.4015315,1.3609042,1.3620348,1.5467589,-1.8109674,0,3.3714411,3.3271427,-0.36532962,7.2389517,10.249966,3.0012386,0.69210017,6.125,2.52,1.4876033,6.0234604,2.4716065,1.455632,1.8609531,2,1,1,0,1.567,-1.16644,3.4800756,0,1,6,1,1,0,0,0,0,0.44870794,-0.44870794,0.34484425,0.52380168,31.616989,20.299505,6.7432194,8.458519,0,0,0,43.624847,0,0,13.566921,5.6825762,0,0,0.95628536,0.48367643,0.04371462,0.04371462,0.51632357,0,124.31001,62.874348,5.6825762,5.6825762,67.118233,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,129.99258,0,0,0,129.99258,0,3,0,1,0,0,0.375,1.5497,25.385227,16.78553,0,0,0,2.626277,0,52.500725,0,51.197521,3.3601799,0,42.170757,2.626277,5.2434282,0,52.500725,0,45.954094,33.119999,0.8112781,4,1.8352377,5.6729054,129.99258,144.05905,5.6825762,0,0,0,103.99986,6.7432194,19.249496,173.99699,60,8,36 Clc1c(O)cccn1,3-Pyridinol 2-chloro-,DSSTox2DMolFile,2.319,6636-78-8,15.549172,1,1,0,0,2,0,6,0,12,1,3,8,5,23.40991,1.9508258,0,0,5,1,0,4,0,1,1,0,0,2.3570278,-2.0920458,-0.72629094,0.76952928,2.0879025,-1.943035,-0.62009764,0.83706027,2.2986805,-1.7868146,-0.54592294,0.94754308,2.3926656,6.1128278,0,0,6,12,0,8,1,0,0,6,0,5.9831276,4.7603712,2.7320509,3.2760208,3.8045304,2.4777009,1.2053418,1.7415817,0,0,0.9579215,4,0,-0.74905211,-0.41918373,0.15376179,1.7934632,-0.76202846,-0.27336296,0.21719959,1.9845065,-0.4274137,-0.21364817,0.32476345,2.0909138,3.0890613,3.1570714,1.1654354,1.3319652,1.4106389,-1.6540695,0,3.4728055,3.1453857,-0.43677855,7.110198,10.812342,2.3434436,0.39630759,6.125,2.52,1.4876033,5.2538371,2.1077666,1.2169448,1.3842328,2,1,1,0,1.3609999,-0.81033999,3.2303402,0,1,6,1,1,0,0,0,0,0.47689271,-0.47689271,0.34279901,0.48295391,31.616989,20.299505,0,17.469278,0,0,0,0,29.581947,0,13.566921,5.6825762,0,0,0.95193106,0.4130654,0.048068937,0.048068937,0.58693457,0,112.53464,48.831444,5.6825762,5.6825762,69.385773,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,118.21722,0,0,0,118.21722,0,3,0,1,0,0,0.375,1.4406,25.385227,16.78553,0,0,0,0,3.0717793,52.500725,0,44.392071,3.0911801,0,42.170757,0,8.3152075,0,52.500725,0,39.148643,33.119999,0.8112781,4,1.8352377,5.6729054,118.21722,131.02744,5.6825762,0,0,0,89.956963,9.0107584,19.249496,129.54599,60,8,36 N(CC#C)(CC#C)CC#C,2-Propyn-1-amine N N-di-2-propynyl- (9CI),DSSTox2DMolFile,2.6470001,6921-29-5,22.941137,1,0,0,1,1,0,0,0,19,0,1,10,9,23.651972,1.2448406,0,0,9,0,0,9,0,1,0,0,0,3.3266594,-2.5051432,-0.12040265,0.056311548,2.4348056,-2.6302021,-0.10671781,0.123,2.3157821,-2.229605,0.1057,0.29834285,2.7031059,11.818863,3,0.33333334,0,18,0,9,4,6,0.66666669,15,3,7.8199911,5.8005848,5.3533711,7.2426405,4.846065,2.8753688,1.9266856,3.6213202,0,0,0.6437009,6,0,-0.81519252,-0.3279523,-0.10368846,2.0160687,-0.95572764,-0.34007981,-0.037,1.9614576,-0.503479,-0.08818876,0.046778761,2.2838695,1.9589431,4.819128,4.819128,1.1789765,1.1791713,-1.2586679,0,3.2958369,4.0147839,0.00044921893,14,10.347347,1.0039194,0.00026786866,10,7.1111112,5.5308642,6.3205833,4.2308645,3.129077,2.6741531,1,0,1,0,1.085,-2.24438,4.2978468,0,1,0,1,0,6,0,0,0,0.45684922,-0.45684922,0.33333334,0.5233019,0,0,0,60.898518,0,0,0,88.225349,47.425484,0,0,0,0,0,1,0.69016171,0,0,0.30983829,0,196.54935,135.65083,0,0,60.898518,0,0.5,1,0,0,0,0,1,0,0,0,1,0,196.54935,0,0,0,196.54935,0,3,0,0,0,0,0,0.188024,0,3.1243138,0,106.41045,94.464546,0,0,0,0,0,4.2939,0,3.1243138,0,51.091721,0,0,149.78328,0,3.24,0.68007702,4.1699252,2.5055873,6.3043132,196.54935,189.69368,0,0,0,0,196.54935,0,0,131.17799,138,9,36 O(C(OCC)CN(CC(OCC)OCC)C)CC,N N-Bis(2 2-diethoxyethyl)methylamine,DSSTox2DMolFile,2.6170001,6948-86-3,46.524998,0,0,1,2,5,0,0,0,47,0,5,18,11,64.078514,1.3633726,0,0,13,0,0,29,0,1,4,0,0,4.0465193,-2.6711907,-0.079400666,0.055790864,2.6243882,-2.7902658,0.019265706,0.123,2.5183988,-2.4226751,0.1057,0.10721119,2.8558223,41.347004,12,0.70588237,0,46,0,17,10,12,0.70588237,46,0,13.803119,12.477548,10.397341,10.397341,8.6717634,6.8221025,3.6449237,3.6449237,0,0,0.76406151,10,0,-0.84112197,-0.28160185,-0.10420914,2.5909405,-0.96408308,-0.20793651,-0.037,2.5505712,-0.52490258,-0.087951317,-0.054299999,2.7967949,7.6316528,7.2556872,7.2556872,0.2088902,0.82579911,-1.4001578,0,0,7.1291633,0.75955647,14,6.500453,1.7360122,0.84969568,18,12.055402,9.6000004,18,12.055402,9.6000004,12.055402,5,0,1,0,1.599,-1.12929,7.2979779,0,1,0,1,0,12,1,0,0,1.5809101,-1.5809101,0.15927139,0.20841071,117.6338,33.89946,128.83292,0,0,29.416998,0,0,0,0,0,0,0,10.015024,0.87669718,0.031316701,0.031316701,0.12330283,0.9686833,0.091986135,280.36618,10.015024,10.015024,39.432022,309.78317,29.416998,0.5,1,0,0,0,0,1,0,0,0,1,0,319.79819,0,0,0,319.79819,0,5,1,0,0,0,1,1.7164,0,3.1243138,61.052555,120.58419,0,32.897186,0,0,0,133.30406,7.1577001,43.99955,3.1243138,0,17.053005,0,0,120.58419,166.20125,40.16,0.48445687,5.0874629,3.2036996,8.0420923,319.79819,306.44913,10.015024,0,0,0,280.36618,29.416998,10.015024,263.37799,707,20,72 NCCCN1CCN(CCCN)CC1,N N'-Bis(3-aminopropyl)piperazine,DSSTox2DMolFile,1.8099999,7209-38-3,38.003033,0,0,1,2,4,0,0,0,38,2,6,14,10,48.162865,1.2674438,0,0,10,0,0,24,0,4,0,0,0,2.0507109,-2.8059044,-0.094356366,0.1182138,2.6965461,-2.9154372,-0.056726128,0.2142,2.6090431,-2.5206375,0.096270002,0.13708371,2.9729464,28.876968,6,0.42857143,0,38,0,14,4,6,0.42857143,38,0,10.225768,9.1201954,7.0710678,7.0710678,6.8637033,5.7138634,3,3,0,0,0.74988788,11,0,-0.86093158,-0.30746284,-0.041786194,2.6382008,-1.3633949,-0.29616201,0.054200001,2.5859852,-0.5241403,-0.083699368,-0.054299999,2.870918,8.4128971,3.9750774,2.5079815,-7.863399,-0.25872824,-0.80721885,0,0,5.8715811,2.981389,14,3.6679533,1.1405612,10.640783,12.071428,7.3125,4.8888888,12.071428,7.3125,4.8888888,6.3051658,4,4,1,0,-1.256,0.67857999,5.8161812,0,1,6,1,1,8,0,0,0,0.80321789,-0.80321789,0.13786879,0.33648491,31.616989,121.79704,40.59901,0,0,0,0,0,0,35.484978,0,0,0,0,1,0.15461998,0,0,0.84538001,0,229.49802,35.484978,0,0,194.01303,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,229.49802,0,0,0,229.49802,0,6,0,1,0,0,1,-0.69840002,65.794373,6.2486277,0,147.51663,0,0,0,0,37.736813,0,6.0222802,0,6.2486277,0,0,65.794373,37.736813,147.51663,0,58.52,0.59167278,4.8073549,3.1303864,7.2432184,229.49802,234.88577,0,0,0,0,194.01303,0,35.484978,200.33,367,15,60 OC(C=C)(CC/C=C(/CC/C=C(\C)/C)\C)C,3 7 11-Trimethyldodeca-1 6 10-trien-3-ol mixed isomers,DSSTox2DMolFile,5.1919999,7212-44-4,44.538616,0,0,1,2,1,0,0,0,42,1,2,16,15,45.66254,1.0872034,0,0,15,0,0,26,0,0,1,0,0,3.4813066,-2.6242647,-0.011630016,0.067560606,2.5959992,-2.58567,0.060795404,0.13711047,2.6843221,-2.3733022,0.1057,0.21388394,2.8462651,28.423382,7,0.46666667,0,41,3,15,4,7,0.46666667,38,0,12.604448,11.214798,10.767585,11.604448,7.3710093,6.0214839,5.7978768,6.8710093,1,1,0.6695314,11,0,-0.79661471,-0.22578466,-0.12138914,2.5301197,-0.87423462,-0.134948,-0.037,2.6583841,-0.52434051,-0.054299999,-0.011861215,2.7748144,1.3488768,4.0223551,2.9239368,4.7161174,4.7161174,-4.2664022,0,2.0794411,6.9354286,0,14,14,1,0,16,8.1440439,9.953125,13.678275,6.8842287,8.3424606,5.8852735,1,1,1,0,2.994,-3.93292,7.1072383,0,1,2,1,0,7,0,0,0,0.38802439,-0.38802439,0.374919,0.57004315,196.67627,0,0,0,0,0,0,65.44252,0,0,0,13.566921,0,0,0.95078844,0.28659242,0.049211551,0.049211551,0.71340758,0,262.11877,79.009438,13.566921,13.566921,196.67627,0,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,275.6857,0,0,0,275.6857,0,6,0,0,0,0,0,4.3962998,25.385227,0,0,0,0,6.37115,0,52.929554,75.473625,165.40485,7.2476802,0,25.385227,0,6.37115,0,128.40317,0,165.40485,20.23,0.521222,4.9068904,3.2978549,7.6447244,275.6857,292.987,0,0,0,0,262.11877,0,13.566921,222.37199,562,16,68 CC1(C)[C@H]2C(C)=CC[C@H]1C2,(1R 5R)-4 6 6-trimethylbicyclo[3.1.1]hept-3-ene,NIST2DMolFile,5.6869998,7785-70-8,28.268688,1,1,0,0,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.1678028,-2.9377565,0.0005760424,0.02983137,2.8825343,-2.8415263,0.098853707,0.13074097,2.9823818,-2.6757522,0.1057,0.18584473,3.146626,17.491312,0,0,0,27,1,11,2,0,0,26,0,7.3533711,7.1462646,7.1462646,7.3533711,4.621027,4.2876935,4.2876935,4.621027,2,0,0.67751443,4,0,-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 O=Cc1ccc(OCC)cc1,Benzaldehyde 4-ethoxy-,DSSTox2DMolFile,3.7360001,10031-82-0,24.111931,1,1,0,0,2,0,6,0,21,0,2,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.169585,-2.3902783,-0.55510229,0.52547222,2.3500981,-2.3974597,-0.48633793,0.6415146,2.406939,-2.1481023,-0.36793312,0.70900828,2.5949147,13.80607,3,0.27272728,6,21,1,11,2,3,0.27272728,14,0,8.1044483,6.4103546,5.5938582,6.3973413,5.3637033,3.5456507,2.8171492,3.7483482,0,0,0.75937784,8,0,-0.7919786,-0.3905555,-0.012306927,2.0961018,-0.8873831,-0.29558566,0.12564787,2.2273591,-0.51349407,-0.19699927,0.13538837,2.3775804,2.5647123,4.0391207,4.0391207,1.9765341,1.9765341,-2.0560558,0,4.1709857,4.3303833,0,14,14,1,0,9.090909,4.7928996,2.8444445,6.5231295,3.3107662,1.8984298,1.9633234,2,0,1,0,2.1300001,-1.76858,4.4320149,0,1,6,1,1,3,0,0,0,0.61352783,-0.61352783,0.38165024,0.53849739,94.850967,8.458519,22.058474,0,22.058474,0,0,0,0,0,0,0,13.566921,2.503756,0.76679009,0.098293334,0.098293334,0.23320994,0.90170664,0.1349166,125.36796,16.070677,16.070677,38.12915,147.42644,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,163.49712,0,0,0,163.49712,0,4,1,1,0,0,0.81818181,1.8978,10.999887,0,20.14522,20.926258,27.047791,0,0,70.572739,0,38.569443,4.29985,23.862217,10.999887,0,8.4290028,0,70.572739,20.926258,53.471233,26.299999,0.68403846,4.4594316,2.6623862,6.5568075,163.49712,184.48918,16.070677,0,0,0,125.36796,22.058474,16.070677,150.177,170,12,48 O=[N+]([O-])c1c(C)c([N+](=O)[O-])ccc1N,m-Toluidine 2 4-dinitro-,DougDB3DMolFile,4.2490001,10202-92-3,23.49555,1,1,0,0,0,0,6,0,21,1,1,14,9,40.180809,1.9133719,0,0,7,0,0,7,0,3,4,0,0,2.7536602,-2.2402284,-0.40029457,0.44308856,2.3855729,-2.334549,-0.1770127,0.56415498,2.4762568,-2.0223789,-0.1196456,0.65767968,2.5971668,9.5044489,2,0.14285715,6,21,2,14,1,2,0.14285715,13,0,10.878315,7.2594709,4.1547008,4.7236147,6.4472647,3.626869,2.1606836,2.8938468,0,0,0.98366088,6,0,-0.79213119,-0.41884184,0.032174405,2.262428,-1.334272,-0.18174455,0.14892393,2.3547297,-0.49503502,-0.1151946,0.24941221,2.4820411,6.5559072,6.4829617,2.5834363,1.3788849,1.3788849,-2.3447437,0,5.7080231,4.814147,0,14,14,1,0,12.071428,4.6799998,2.5344,8.1589556,3.0567365,1.6121932,1.7814126,7,2,1,0,1.396,-2.8466899,4.5055199,1,1,6,1,1,2,0,0,0,1.1271615,-1.1271615,0.26840398,0.2291631,45.216946,23.864563,8.9080906,0,0,6.6995511,6.6995511,0,17.742489,0,0,0,67.862099,0,0.54087979,0.48366007,0.38341621,0.45912024,0.5163399,0.075704016,95.732086,85.604584,67.862099,81.2612,91.388702,13.399102,0.5,1,0,0,0,0,1,0,0,0,1,0,176.99329,0,0,0,176.99329,0,3,1,1,0,0,0,1.39362,32.897186,14.171232,0,101.87002,3.185575,0,0,35.286369,0,41.596256,4.8900199,14.171232,0,101.87002,3.185575,8.2702427,68.183556,0,33.326015,117.66,0.59167278,4.8073549,2.4602487,7.347405,176.99329,193.25156,0,0,0,17.742489,91.388702,67.862099,17.742489,197.14999,281,22,68 BrC(Br)(C#N)C(=O)N,Acetamide 2 2-dibromo-2-cyano-,DSSTox2DMolFile,5.1279998,10222-01-2,15.715586,1,1,0,0,2,0,0,0,10,1,3,8,2,22.464394,2.2464395,0,2,3,0,0,2,0,2,1,0,0,3.7817259,-2.147155,-0.51554507,0.3650181,2.3268247,-2.5292463,-0.30090657,0.64267725,2.2411385,-1.8431926,-0.10293341,0.87379467,2.6396673,5.7244139,1,0.14285715,0,9,1,7,2,2,0.2857143,7,1,6.7844572,6.860734,1.5,1.7844571,3.5040359,3.180367,0.5,0.64222854,0,0,1.5550591,4,0,-0.81631094,-0.44302222,0.038129322,1.6736671,-1.3703704,-0.35698083,0.3912439,1.7024379,-0.42913273,-0.10494072,0.61644423,2.0307047,3.886605,5.3748536,0,1.6865228,1.6865228,-2.1227109,0,2.1122694,3.3510563,0,14,14,1,0,8,2.52,2.2222223,10.171448,3.3232715,3.0243711,4.2253103,3,2,1,0,0.66636002,-2.48949,3.5285318,1,1,0,1,0,2,0,0,0,0.65454417,-0.65454417,0.46752936,0.40587991,0,0,20.299505,0,0,0,12.949531,87.249695,0,17.742489,17.742489,0,13.566921,0,0.84360749,0.80389905,0.080016926,0.15639253,0.19610094,0.076375596,143.03418,136.30161,13.566921,26.516451,33.249039,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,169.55063,0,0,0,169.55063,0,2,1,0,0,0,0.625,0.48138401,32.897186,5.2587838,23.862217,47.661102,0,0,0,0,0,91.908188,3.5392399,23.862217,31.059357,0,16.601746,32.897186,0,5.2587838,91.908188,66.879997,0.75787848,3.8073549,1.8287803,5.6833258,169.55063,154.24109,31.30941,0,0,17.742489,87.249695,33.249039,49.051899,241.87,62,9,34 S=P(SCSC(C)(C)C)(OCC)OCC,Phosphorodithioic acid O O-diethyl S-(((1 1-dimethylethyl)thio)methyl) ester,DSSTox2DMolFile,6.8099999,13071-79-9,43.776653,0,0,1,2,2,0,0,0,36,0,2,15,10,58.594421,1.6276228,0,0,9,0,0,21,0,0,2,1,3,3.95402,-2.6270883,-0.04452651,0.056221768,2.5967414,-2.5452578,0.080826133,0.123,2.7996206,-2.3422096,0.1057,0.18617046,2.9484973,35.409348,7,0.5,0,35,0,14,8,8,0.5714286,35,0,11.949747,13.453692,7.6213202,7.6213202,6.8284273,10.217768,2.9142137,2.9142137,0,0,0.92965001,8,0,-0.78387874,-0.25721422,-0.10377823,2.3893101,-0.80775052,-0.083222754,-0.037,2.5723047,-0.51723373,-0.054299999,0.030092612,2.7135556,6.1118202,5.3036022,5.3036022,2.4458768,2.4458783,-3.4591758,1.2698622,0,7.4732351,4.9353384e-006,14,12.306681,1.0000652,2.942282e-006,15,6.5540166,7.875,22.38464,10.058704,12.361318,15.010699,2,0,1,0,4.677,-4.3018899,7.656177,0,1,0,1,0,8,1,0,0,1.0641397,-1.0641397,0.24418078,0.45780778,147.04225,21.384594,0,19.760618,44.116947,12.467347,0,0,0,19.760618,0,9.3319435,0,33.008488,0.67763609,0.2023674,0.13797387,0.32236394,0.79763263,0.18439007,207.94807,62.101048,42.340431,98.924728,244.77176,56.584297,0.5,1,0,0,0,0,1,0,0,0,1,0,306.8728,0,0,0,306.8728,0,4,0,0,0,0,0.93333334,4.5063,0,0,56.537235,57.451241,0,0,0,0,0,236.30629,7.7340999,13.843261,0,0,0,0,0,57.451241,279.00027,50.549999,0.54200274,4.8073549,2.9252372,7.5026593,306.8728,287.49423,9.3319435,0,0,0,230.68044,66.860428,9.3319435,288.43701,412,16,66 Cl/C(/C(=O)N(CC)CC)=C(\OP(=O)(OC)OC)/C,Phosphoric acid dimethyl ester ester with 2-chloro-N N-diethyl-3-hydroxycrotonamide,DSSTox2DMolFile,3.477,13171-21-6,41.189068,0,0,1,2,5,0,0,0,37,0,5,18,10,67.210228,1.8164927,0,0,10,1,0,19,0,1,5,1,0,4.5506077,-2.5860035,-0.18816842,0.048578724,2.511348,-2.6506186,-0.12444431,0.123,2.6138914,-2.3082302,0.07775528,0.1057,2.7848535,38.314934,8,0.47058824,0,36,2,17,4,8,0.47058824,34,0,14.344935,12.878202,7.9142137,8.1462641,8.3458834,7.2528577,2.4142137,2.6582305,0,0,0.93923843,9,0,-0.85023308,-0.36214,-0.11142127,2.3789046,-1.2931849,-0.27880871,-0.037,2.4302845,-0.51687694,-0.12361053,-0.054299999,2.6292758,6.1090288,8.6838655,8.6838655,2.3673134,2.3673134,-3.0696805,1.357401,2.3121784,7.2215929,0,14,14,1,0,18,8.2268429,5.2674899,18.85495,8.6419506,5.5448093,9.0524187,6,0,1,0,1.159,-1.87472,7.3349442,0,1,1,1,0,7,0,0,0,1.5145665,-1.5145665,0.27899379,0.20839725,88.225349,8.458519,45.118759,71.316856,0,12.949531,18.713068,0,29.581947,15.729136,0,4.6659718,22.898865,0,0.8135497,0.22941628,0.086775199,0.18645032,0.77058369,0.099675119,258.43057,72.875923,27.564837,59.227436,244.78209,31.6626,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,317.65802,0,0,0,317.65802,0,5,0,0,0,0,0.55555558,1.6724,22.433765,8.3830976,44.627106,36.879158,0,79.511772,0,0,0,155.82153,6.8504,67.060875,3.1243138,0,8.7440348,0,0,42.137939,226.58926,65.07,0.48445687,5.0874629,3.0310659,8.0539742,317.65802,298.68774,43.293972,0,0,0,242.70143,31.6626,43.293972,299.69101,636,27,80 BrC(Br)c1c(C(Br)Br)cccc1,alpha alpha alpha' alpha'-Tetrabromo-o-xylene,DSSTox2DMolFile,5.9850001,13209-15-9,30.280758,0,0,2,2,0,0,6,0,18,0,0,12,10,27.548876,1.530493,0,4,8,0,0,6,0,0,0,0,0,2.5718944,-2.3134482,-0.41648221,0.45527446,2.3297434,-2.1034482,-0.27624857,0.84560001,2.5969491,-1.9742868,-0.2151348,0.89270002,2.7019181,11.719242,2,0.16666667,6,18,0,12,2,2,0.16666667,12,0,9.1378279,12.319945,4.4641018,5.1378284,5.6258979,6.9402742,2.4047005,3.3164966,0,0,1.506319,5,0,-0.74766177,-0.33575138,-0.019587921,2.1062925,-0.56152165,-0.20225996,0.57770425,2.3735211,-0.40644306,-0.14511362,0.67459673,2.4865346,1.242254,2.1087406,2.1087406,5.7501006,5.7501006,-5.1614161,0,3.0649514,5.937098,0,14,14,1,0,10.083333,4.296875,2.4930749,17.712255,7.930562,4.7805781,11.705678,0,0,1,1,5.27672,-5.4675798,6.4659219,1,1,6,1,1,2,1,0,0,0.2706145,-0.2706145,0.5,0.23732606,0,0,4.5917521,0,0,0,0,67.651054,174.49939,0,0,0,0,0,1,0.98139048,0,0,0.018609513,0,246.7422,242.15045,0,0,4.5917521,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,246.7422,0,0,0,246.7422,0,3,1,1,0,0,0.83333331,5.4544001,0,0,0,0,6.37115,0,0,70.572739,8.2997103,183.81638,6.7853999,0,0,0,14.67086,0,70.572739,0,183.81638,0,0.65002245,4.5849624,2.2819316,6.8899331,246.7422,275.97342,0,0,0,0,242.15045,4.5917521,0,421.75198,188,16,56 O=[N+]([O-])c1oc(/C=C/c2nc(CO)ccc2)cc1,2-Pyridinemethanol 6-(2-(5-nitro-2-furanyl)ethenyl)-,DougDB3DMolFile,5.4780002,13411-16-0,33.19593,1,0,0,1,2,0,11,0,28,1,3,18,11,48.367107,1.7273967,0,0,12,0,0,10,0,2,4,0,0,1.6680498,-2.265991,-0.67715847,0.72975165,2.2751284,-2.1782432,-0.58404863,0.76783454,2.3807845,-2.0044124,-0.5027377,0.89045954,2.5399377,15.42407,4,0.21052632,11,29,2,19,2,4,0.21052632,16,0,12.957819,9.3149443,6.7485585,7.9662552,8.6858721,5.1793823,3.4189374,4.857738,0,0,0.87030369,11,0,-0.78121984,-0.46003038,0.12930314,2.2441874,-0.80897284,-0.26200777,0.18167771,2.3542988,-0.49554992,-0.20694503,0.27133369,2.5077865,6.3787093,5.6737061,4.3591065,2.7534242,2.7875564,-3.5045922,0,7.6921811,6.5110674,0.077679113,14,8.0745773,1.3139844,0.048207123,14.409972,6.9632001,4.2666669,10.089933,4.7633839,2.8686087,2.6701236,6,1,1,0,1.54,-3.3039401,6.4330134,1,1,12,1,2,4,0,0,0,1.4635552,-1.4635552,0.30951849,0.24366398,63.233978,45.01609,15.808495,0,22.058474,8.458519,12.949531,4.0280342,0,0,0,19.249496,2.503756,33.931049,0.56366861,0.26277509,0.24504898,0.43633142,0.73722494,0.19128242,128.08659,59.712334,55.684299,99.150826,167.52509,43.466526,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,227.23743,0,0,0,227.23743,0,6,1,2,0,0,0.27777779,2.5118999,25.385227,23.871145,0,50.935009,10.962317,9.5073462,0,88.215919,35.286369,25.946253,6.4655199,16.592962,42.170757,50.935009,10.962317,5.0199933,109.14218,35.286369,0,92.080002,0.52150291,5.2479277,3.266444,8.0005436,227.23743,271.33286,5.6825762,0,0,0,150.14508,57.842854,19.249496,246.222,697,22,88 Clc1c(Cl)c(C(=O)C)ccc1Cl,2' 3' 4'-Trichloroacetophenone,DSSTox2DMolFile,5.0479999,13608-87-2,24.755964,0,0,1,1,1,0,6,0,17,0,1,12,10,29.122341,1.7130789,0,0,8,3,0,5,0,0,1,0,0,2.6269495,-2.2080157,-0.63954741,0.61783278,2.2812479,-2.1799548,-0.27996996,0.89509797,2.4004443,-1.9416019,-0.27536437,1.0106888,2.5765383,7.6840348,1,0.083333336,6,17,1,12,1,1,0.083333336,10,0,9.3009653,8.4646292,4.6547008,5.3009648,5.536581,4.3156481,2.4106836,3.2271802,0,0,1.0303051,6,0,-0.70711726,-0.40134358,0.024249865,2.0424218,-0.77771014,-0.13258031,0.31519985,2.2300925,-0.46783358,-0.10864986,0.39653,2.364661,2.4478188,1.8374405,1.8374405,4.2112207,4.2112207,-4.1049018,0,4.6345029,4.972014,0,14,14,1,0,10.083333,3.8062284,2.0408163,10.872091,4.133688,2.2289443,3.7451527,1,0,1,0,3.529,-3.9000199,5.1462479,0,1,6,1,1,1,0,0,0,0.53436077,-0.53436077,0.32624084,0.54513305,33.825527,42.96769,0,8.458519,0,0,0,0,88.745842,0,0,0,13.566921,0,0.92766798,0.54548043,0.072332032,0.072332032,0.45451957,0,173.99757,102.31276,13.566921,13.566921,85.25174,0,0.5,1,0,0,0,0,1,0,0,0,1,0,187.5645,0,0,0,187.5645,0,3,1,1,0,0,0.75,3.8494,0,5.6876111,0,0,27.047791,0,10.50182,35.286369,0,150.77194,5.1476498,23.862217,0,0,13.687394,0,35.286369,5.6876111,150.77194,17.07,0.65002245,4.5849624,2.344481,6.884594,187.5645,212.02068,13.566921,0,0,0,165.53906,8.458519,13.566921,223.48599,185,18,58 O=C(C)c1c(OC)c(OC)c(OC)cc1,Ethanone 1-(2 3 4-trimethoxyphenyl)-,DSSTox2DMolFile,3.0250001,13909-73-4,31.903103,0,0,1,2,4,0,6,0,29,0,4,15,10,41.524731,1.4318873,0,0,11,0,0,14,0,0,4,0,0,2.7711322,-2.3284733,-0.4237867,0.22759455,2.3365598,-2.3109972,-0.31942225,0.32947558,2.48806,-2.049752,-0.15046635,0.45298946,2.6178179,22.010899,4,0.26666668,6,29,1,15,1,4,0.26666668,22,0,11.422285,9.287694,7.6547008,8.3009653,7.1505957,4.4519253,2.4106836,3.2271802,0,0,0.80750811,7,0,-0.7857396,-0.40099573,-0.1071277,2.30847,-0.89030612,-0.26785845,0.016554952,2.4526608,-0.48712221,-0.15481839,0.0286367,2.5780466,4.3606281,6.4112253,6.4112253,1.8710947,1.8710947,-2.289423,0,4.5373673,5.6485429,0,14,14,1,0,13.066667,5.915,2.7654321,10.32718,4.5893908,2.1133931,3.1596975,4,0,1,0,1.12448,-1.84829,5.6743989,0,1,6,1,1,4,0,0,0,1.2661989,-1.2661989,0.14320323,0.25718606,31.616989,31.616989,25.375559,115.43381,0,0,0,0,0,0,0,0,13.566921,7.5112681,0.90636975,0.093630269,0.093630269,0.093630269,0.90636975,0,204.04335,21.07819,21.07819,21.07819,204.04335,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,225.12154,0,0,0,225.12154,0,4,1,1,0,0,0.2,1.915,32.999664,5.6876111,0,0,27.047791,106.1516,0,35.286369,0,49.056297,5.61025,23.862217,32.999664,0,18.915859,0,35.286369,5.6876111,139.47762,44.759998,0.56650949,4.9068904,2.56914,7.5523591,225.12154,242.8669,21.07819,0,0,0,195.58482,8.458519,21.07819,210.22899,344,24,70 NC(CC)C,sec-Butylamine,DSSTox2DMolFile,2.425,13952-84-6,15.474723,1,1,0,0,1,0,0,0,16,1,2,5,4,17.946253,1.1216408,0,0,4,0,0,11,0,1,0,0,0,2.5395389,-2.6156802,0.023025336,0.11846206,2.5392606,-2.7178185,0.123,0.2142,2.5901999,-2.3549578,0.096270002,0.1057,2.7962527,11.365277,1,0.25,0,15,0,4,3,1,0.25,15,0,4.2844572,3.8618073,3.284457,3.284457,2.2700555,2.0260386,1.6927054,1.6927054,1,1,0.67477733,3,0,-0.84115374,-0.13697466,-0.041537941,2.033412,-1.363381,-0.037,0.054200001,2.0833297,-0.52498329,-0.063730001,-0.054299999,2.2526381,2.0752099,1.1765493,0.50681692,-2.5619571,0.67336911,-0.50591344,0,0,2.3193038,0.9994275,14,3.7580056,1.0048579,4.4506922,5,2.25,4,5,2.25,4,2.25,1,2,1,0,0.79100001,-0.13809,2.3405108,0,1,0,1,0,1,0,0,0,0.13291502,-0.13291502,0.69120508,1,74.625397,6.6995511,0,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.17909507,0,0,0.82090491,0,99.067436,17.742489,0,0,81.324944,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,99.067436,0,0,0,99.067436,0,2,0,0,0,0,1,0.74360001,32.897186,0,3.9819686,0,0,0,0,0,18.868406,66.652031,2.3940401,0,0,0,3.9819686,32.897186,18.868406,0,66.652031,26.02,0.90438145,3,1.5219281,4.1971598,99.067436,91.957741,0,0,0,0,81.324944,0,17.742489,73.139,18,2,16 N(CC)Cc1ccccc1,Benzenemethanamine N-ethyl-,DSSTox2DMolFile,3.3740001,14321-27-8,25.608309,1,1,0,0,1,0,6,0,23,1,2,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.0467131,-2.5363364,-0.60393161,0.64958745,2.4305477,-2.6119895,-0.49703449,0.69216377,2.4666653,-2.2517147,-0.46289745,0.77741081,2.7116151,14.871691,3,0.30000001,6,23,0,10,4,3,0.30000001,17,0,7.2342043,6.3009648,5.8009648,6.5270977,4.9318519,3.6784506,2.9713438,3.9318516,0,0,0.68158519,7,0,-0.84687966,-0.37161332,0.072502457,2.1822951,-1.1203861,-0.24944192,0.15572748,2.2905607,-0.51441079,-0.20406491,0.18103623,2.4592245,2.1044536,2.2831299,1.8950285,-0.56744516,1.9812077,-1.9460887,0,3.0649536,4.3234434,0.99730849,14,4.4311686,1.0187898,3.5278928,8.1000004,4.7603307,3.1111112,6.2298064,3.5412848,2.2516572,2.2061517,1,1,1,0,2.0280001,-1.45259,4.4485369,0,1,6,1,1,3,0,0,0,0.22440414,-0.22440414,0.51233906,0.95043576,29.408449,20.299505,20.299505,0,0,0,0,81.251015,0,0,0,5.6825762,0,0,0.96379167,0.5539251,0.036208346,0.036208346,0.4460749,0,151.25847,86.933586,5.6825762,5.6825762,70.007462,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,156.94106,0,0,0,156.94106,0,4,0,1,0,0,1,2.0625,18.01075,0,0,18.439579,3.185575,0,0,88.215919,0,51.765594,4.40277,0,0,18.01075,3.185575,0,106.6555,18.439579,33.326015,12.03,0.72192812,4.321928,2.5657051,6.2731547,156.94106,179.15002,0,0,0,0,151.25847,0,5.6825762,135.20999,133,9,42 Brc1ccc(C(=O)c2cnccc2)cc1,4-Bromophenyl 3-pyridyl ketone,DSSTox2DMolFile,4.1090002,14548-45-9,31.406343,0,0,1,1,2,0,12,0,23,0,2,15,12,37.022373,1.6096685,0,1,12,0,0,8,0,1,1,0,0,1.828325,-2.1921699,-0.62267047,0.68480819,2.2229812,-2.1363535,-0.52134746,0.82562572,2.328634,-1.8712093,-0.48210916,0.90793389,2.5480883,12.313656,2,0.125,12,24,1,16,1,2,0.125,11,0,10.673362,9.4382248,6.6188021,7.9662552,7.2708569,5.2678866,3.5653841,5.1161566,0,0,0.95591837,9,0,-0.74559468,-0.37921971,0.080325022,2.1784475,-0.77654147,-0.26097152,0.22069763,2.2961433,-0.40449271,-0.21075341,0.31789145,2.4938984,3.9696319,3.8754735,3.8754735,3.7021472,3.7029548,-4.1075511,0,7.3546643,6.1935196,0.0018849151,14,9.7238884,1.0138032,0.0011247803,11.484375,5.3650794,2.9822485,8.9933844,4.1214242,2.2550707,2.4710367,2,0,1,0,2.9860001,-3.2899401,6.4020996,0,1,12,1,2,2,0,0,0,0.5777334,-0.5777334,0.3410719,0.49593899,99.311714,22.508045,20.299505,8.458519,0,0,0,43.624847,0,0,0,5.6825762,13.566921,0,0.90981823,0.29455948,0.090181798,0.090181798,0.70544052,0,194.20264,62.874348,19.249496,19.249496,150.57779,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,213.45213,0,0,0,213.45213,0,5,1,2,0,0,0.73333335,3.0750999,0,22.473141,0,0,30.233366,3.0551045,0,140.28783,0,45.954094,6.18115,23.862217,16.78553,3.0551045,6.37115,0,140.28783,5.6876111,45.954094,29.959999,0.59002918,5,2.8773861,7.494626,213.45213,265.75699,19.249496,0,0,0,185.74411,8.458519,19.249496,262.10599,378,20,74 O=C(c1ccncc1)c1ccccc1,Methanone phenyl-4-pyridinyl-,DSSTox2DMolFile,3.25,14548-46-0,29.023136,1,1,0,0,2,0,12,0,23,0,2,14,11,32.49305,1.4127413,0,0,12,0,0,9,0,1,1,0,0,1.8410892,-2.2003887,-0.63930976,0.71415645,2.2201576,-2.1390731,-0.53807992,0.80591482,2.3031397,-1.8792652,-0.49986199,0.85431087,2.5423121,12.116863,2,0.13333334,12,24,1,15,0,2,0.13333334,11,0,9.8031187,7.5516143,6.6961522,8.0960121,6.8770099,4.3752227,3.6547005,5.2996597,0,0,0.74475682,8,0,-0.75118232,-0.37754893,0.09109538,2.1797705,-0.77792746,-0.26386139,0.16445385,2.2794096,-0.40687296,-0.21605732,0.19305076,2.4833345,3.6890805,3.9205916,3.9205916,2.8460672,2.8482409,-3.2584546,0,7.2288504,5.5766335,0.0050783581,14,9.2920656,1.0324073,0.0030352517,10.515555,5.1855955,2.75,6.6259599,3.1365955,1.6116164,1.484497,2,0,1,0,2.1889999,-2.1995499,5.6668463,0,1,12,1,2,2,0,0,0,0.52888721,-0.52888721,0.36991516,0.54183882,115.07654,40.59901,0,8.458519,0,0,0,0,0,0,0,5.6825762,13.566921,0,0.89503151,0.1049685,0.1049685,0.1049685,0.89503151,0,164.13408,19.249496,19.249496,19.249496,164.13408,0,0.5,1,0,0,0,0,1,0,0,0,1,0,183.38358,0,0,0,183.38358,0,4,1,2,0,0,0.5,2.3125999,0,22.473141,0,0,30.233366,0,0,157.931,0,0,5.41115,23.862217,16.78553,0,6.37115,0,157.931,5.6876111,0,29.959999,0.61744827,4.9068904,2.7419138,7.3025255,183.38358,233.81859,19.249496,0,0,0,155.67555,8.458519,19.249496,183.20999,307,18,68 CC1(C)OC(C)(C)CC1,Furan tetrahydro-2 2 5 5-tetramethyl-,DSSTox2DMolFile,2.8829999,15045-43-9,25.550688,1,1,0,0,1,0,0,0,25,0,1,9,8,28.096405,1.1238562,0,0,8,0,0,16,0,0,1,0,0,2.5752263,-2.5977545,0.025720002,0.029361786,2.7827482,-2.5782287,0.123,0.123,2.8243587,-2.3717053,0.1057,0.1057,3.0238621,19.407312,0,0,0,25,0,9,2,0,0,25,0,7.1213202,6.8224621,6.4142137,6.4142137,3.9142137,3.615355,3.2071068,3.2071068,0,0,0.70547688,4,0,-0.8218708,-0.13428,-0.13063821,2.5281587,-0.84036726,-0.037,-0.037,2.5960653,-0.53039837,-0.054299999,-0.054299999,2.7407327,1.4787216,2.1673121,2.1673121,1.1820023,1.1820023,-1.2564957,0,0,3.8151824,0,14,14,1,0,7.1111112,1.7422222,1.704142,7.1111112,1.7422222,1.704142,1.3765707,1,0,1,0,2.4779999,-1.5944,3.7988114,0,1,5,1,1,1,0,0,0,0.3632915,-0.3632915,0.25537318,1,149.25079,0,0,0,0,0,0,0,0,0,0,0,0,2.503756,0.98350126,0.016498722,0.016498722,0.016498722,0.98350126,0,149.25079,2.503756,2.503756,2.503756,149.25079,0,0.5,1,0,0,0,0,1,0,0,0,1,0,151.75455,0,0,0,151.75455,0,2,0,1,0,0,0,2.3540001,0,0,10.999887,0,0,0,0,0,37.736813,133.30406,3.8477001,10.999887,0,0,0,0,37.736813,0,133.30406,9.2299995,0.7642045,4.1699252,1.8606838,6.0374632,151.75455,158.88118,2.503756,0,0,0,149.25079,0,2.503756,128.215,79,8,48 Clc1c(Cl)cc(OC(C(=O)OCC(OCCCC)C)C)c(Cl)c1,Propanoic acid 2-(2 4 5-trichlorophenoxy)- 2-butoxypropyl ester,DougDB3DMolFile,4.7270002,15067-52-4,51.910652,0,0,2,3,3,0,6,0,44,0,3,23,18,71.221436,1.618669,0,0,16,3,0,21,0,0,4,0,0,2.291471,-2.6224413,-0.51462036,0.4874942,2.5923402,-2.651756,-0.21265544,0.68936872,2.6492174,-2.3838191,-0.15089728,0.81290007,2.820297,30.923347,9,0.39130434,6,44,1,23,7,10,0.43478259,37,0,17.405413,15.672502,10.637828,11.284093,10.845443,8.5753984,5.2134314,5.903049,2,2,0.92429429,15,0,-0.81009418,-0.38064232,-0.044236429,2.4760334,-0.93334454,-0.23640816,0.16021295,2.5315661,-0.52874714,-0.11808441,0.23029579,2.7052495,5.3811898,6.3615417,6.3615417,5.2467322,5.2467322,-5.3934059,0,4.8072972,9.1705923,0,14,14,1,0,21.043478,10.78,7.6124568,21.867462,11.222175,7.9354167,10.669586,4,0,1,1,5.21948,-5.8875599,9.451025,0,1,6,1,1,9,1,0,0,1.4769289,-1.4769289,0.20298421,0.23946103,151.45932,13.559239,38.975513,22.058474,8.458519,14.708499,0,0,88.745842,0,0,0,16.070677,5.0075121,0.87676924,0.30587935,0.058706488,0.12323074,0.69412065,0.064524248,314.7984,109.82403,21.07819,44.245209,249.21957,23.167019,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,359.04361,0,0,0,359.04361,0,8,0,1,0,0,0.2173913,5.1624999,10.999887,7.7454643,58.79929,41.852516,0,0,10.50182,35.286369,37.736813,222.6674,9.2842999,45.861992,10.999887,0,28.682547,0,73.023178,49.59798,217.42398,44.759998,0.42622864,5.523562,3.6388123,8.714448,359.04361,392.22464,18.574432,0,0,0,323.25693,17.212255,18.574432,383.69901,1438,31,106 O=[N+]([O-])c1c(O)cccn1,3-Pyridinol 2-nitro-,DSSTox2DMolFile,2.924,15128-82-2,16.073172,1,1,0,0,2,0,6,0,14,1,3,10,5,26.93844,1.9241743,0,0,5,0,0,4,0,2,3,0,0,2.4522195,-2.0642679,-0.62379938,0.67591721,2.2084239,-2.008868,-0.59317189,0.68907255,2.3169394,-1.8386239,-0.4488956,0.86173564,2.409528,6.9488282,1,0.1,6,14,1,10,0,1,0.1,7,0,7.5604777,4.8901882,2.7320509,3.2760208,4.7152143,2.4995096,1.2053418,1.7415817,0,0,0.97907847,5,0,-0.76203018,-0.48572063,0.12854123,1.9484086,-0.80969578,-0.30288899,0.13059182,2.0387294,-0.49150917,-0.21229739,0.28664973,2.1571836,5.1734405,4.2665358,1.8622327,1.0651231,1.0088048,-1.5808352,0,4.44946,3.3941905,-0.95449424,5.6782928,14,1.2034076,1.8422301,8.1000004,3.4082839,1.9911112,5.4335589,2.170409,1.2143463,1.1793045,5,1,1,0,0.704,-0.86628002,3.2351587,1,1,6,1,1,1,0,0,0,0.94709516,-0.94709516,0.42255172,0.37793893,15.808495,15.808495,0,0,28.758026,0,11.190562,9.7106104,0,0,13.566921,0,0,33.931049,0.42628524,0.44425511,0.26349267,0.57371479,0.55574489,0.31022209,54.89452,57.20858,33.931049,73.879639,71.565575,39.948589,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,128.77415,0,0,0,128.77415,0,3,1,1,0,0,0.2,0.6954,25.385227,23.871145,0,50.935009,0,0,0,52.500725,0,7.5713482,3.25562,7.0856161,42.170757,50.935009,5.2434282,2.3279202,52.500725,0,0,78.940002,0.72192812,4.321928,2.1508632,6.3392239,128.77415,138.97354,5.6825762,0,0,0,64.403046,45.121613,19.249496,140.09799,114,12,46 NCCC(C)(C)C,3 3-Dimethylbutylamine,DougDB3DMolFile,2.2260001,15673-00-4,21.661896,1,1,0,0,1,0,0,0,22,1,2,7,6,23.994362,1.0906528,0,0,6,0,0,15,0,1,0,0,0,3.15449,-2.7293596,0.023490701,0.042196523,2.66063,-2.7175493,0.123,0.123,2.7664685,-2.4732728,0.1057,0.1057,2.9168277,15.738105,1,0.16666667,0,21,0,6,4,2,0.33333334,21,0,5.9142137,5.4915638,4.9142137,4.9142137,3.0606601,2.7618017,2.3535533,2.3535533,0,0,0.66716689,4,0,-0.8409344,-0.1365093,-0.11780348,2.3242583,-1.3632486,-0.037,-0.037,2.4127719,-0.53341049,-0.063730001,-0.054299999,2.5428076,2.0619617,1.298128,0.59369898,-1.1781468,1.9538829,-1.2708992,0,0,3.228075,0.99927008,14,3.8636091,1.0060198,4.3058219,7,2.34375,6,7,2.34375,6,2.34375,1,2,1,0,1.528,-1.35654,3.222496,0,1,0,1,0,2,0,0,0,0.13138734,-0.13138734,0.83194047,1,104.03384,0,20.299505,0,0,0,0,0,0,17.742489,0,0,0,0,1,0.12488041,0,0,0.87511957,0,142.07584,17.742489,0,0,124.33335,0,0.5,1,0,0,0,0,1,0,0,0,1,0,142.07584,0,0,0,142.07584,0,2,0,0,0,0,1,1.3813,32.897186,0,0,18.439579,0,0,0,0,18.868406,99.978043,3.31264,0,0,0,0,32.897186,18.868406,18.439579,99.978043,26.02,0.80309099,3.5849626,1.9035239,5.2405281,142.07584,129.0127,0,0,0,0,124.33335,0,17.742489,101.193,46,4,28 BrN1C(=O)N(Cl)C(=O)C1(C)C,2 4-Imidazolidinedione 1-bromo-3-chloro-5 5-dimethyl-,DSSTox2DMolFile,1.234,16079-88-2,21.834759,1,1,0,0,2,0,0,0,17,0,2,11,5,38.367455,2.2569089,0,1,5,1,0,6,0,2,2,0,0,2.8919251,-2.5044148,-0.35459983,0.22776526,2.6658037,-2.5934653,-0.078165293,0.57043082,2.5707402,-2.2800021,-0.084463365,0.64521343,2.9116893,14.145242,0,0,0,17,2,11,2,0,0,15,0,8.8094015,8.3087778,3.5,3.6547005,4.8867512,3.9380782,1.25,1.2886752,0,0,1.2594054,4,0,-0.76157588,-0.38258189,-0.048652641,2.2218275,-0.95993924,-0.27673009,0.15725672,2.1931651,-0.51069379,-0.13151701,0.34469506,2.4788706,3.9629838,2.5318623,2.5318623,2.3640356,2.3640356,-2.8753572,0,2.3408926,4.2752547,0,14,14,1,0,9.090909,2.5,1.1111112,9.8944054,2.745491,1.2299285,2.4695456,4,0,1,0,2.059,-2.66557,4.3448043,0,1,5,1,1,0,0,0,0,0.924281,-0.924281,0.38226286,0.29063523,91.977119,47.293182,0,0,0,12.949531,17.440542,0,0,0,0,13.566921,13.566921,0,0.70769507,0.13787927,0.13787927,0.2923049,0.86212075,0.15442565,139.27029,27.133842,27.133842,57.523914,169.66037,30.390074,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,196.79422,0,0,0,196.79422,0,3,1,1,0,0,0.18181819,1.4929,0,15.976231,23.862217,0,0,0,0,0,0,174.61024,4.2940001,47.724434,5.8874912,0,0,0,0,10.088739,150.74803,40.619999,0.68403846,4.4594316,1.9000051,6.6630087,196.79422,186.93266,27.133842,0,0,0,139.27029,30.390074,27.133842,241.472,132,19,58 Nc1ccc(CCCCCCCC)cc1,4-Octylaniline,DSSTox2DMolFile,6.2329998,16245-79-7,41.076241,0,0,1,2,0,0,6,0,38,1,1,15,14,42.076351,1.1072724,0,0,14,0,0,23,0,1,0,0,0,1.8793396,-2.6976092,-0.42444062,0.50837725,2.6286101,-2.534749,-0.31771994,0.62302035,2.7950275,-2.4440892,-0.30115134,0.64006507,2.8843992,24.483761,7,0.46666667,6,38,0,15,8,7,0.46666667,32,0,10.932875,9.8364992,9.2591486,9.9328747,7.3256984,6.1707025,5.8820271,6.7483482,0,0,0.67657954,12,0,-0.81358743,-0.32013506,0.042100713,2.511503,-1.3342851,-0.20305115,0.12770256,2.6584904,-0.53184789,-0.16528155,0.1291976,2.7556,0.9934535,3.8823218,1.2785614,5.2741904,5.2741904,-5.0338187,0,3.3093889,6.6281919,0,14,14,1,0,13.066667,8.1868515,6.2222223,10.634445,6.5567217,4.9180174,4.6484733,1,2,1,0,4.6589999,-5.1862202,6.7138743,1,1,6,1,1,7,0,0,0,0.12890191,-0.12890191,0.54315627,0.7788738,171.68491,6.6995511,0,0,0,0,0,79.042473,0,17.742489,0,0,0,0,1,0.22425511,0,0,0.77574486,0,229.95247,51.56802,0,0,178.38445,0,0.5,1,0,0,0,0,1,0,0,0,1,0,229.95247,0,0,0,229.95247,0,6,0,1,0,0,1,4.1717701,32.897186,0,0,0,3.185575,18.868406,0,70.572739,113.21043,36.082764,6.7934399,0,0,0,3.185575,2.7567475,235.54877,0,33.326015,26.02,0.56650949,4.9068904,3.327034,7.4286575,229.95247,269.2381,0,0,0,17.742489,212.20998,0,17.742489,205.345,482,15,64 ClCCP(=O)(O)O,Phosphonic acid (2-chloroethyl)-,DSSTox2DMolFile,3.046,16672-87-0,15.736758,1,1,0,0,3,0,0,0,13,3,6,7,3,25.841053,1.9877734,0,0,2,1,0,6,0,0,3,1,0,3.15449,-2.4244754,-0.55710346,0.49383146,2.5620239,-2.4906056,-1.1051849,0.47893357,2.6282444,-2.1791997,-0.37128106,0.63175958,2.8213847,15.417242,2,0.33333334,0,12,0,6,4,2,0.33333334,12,0,5.9142137,5.1924233,1.4142135,1.4142135,3.0606601,3.9981897,0.5,0.5,0,0,1.2454317,4,0,-0.73694056,-0.42629471,0.057943653,1.9169112,-1.2940719,-0.57813954,0.0067596338,1.9943774,-0.47379854,-0.20430231,0.24015962,2.165576,3.7665606,8.7744894,2.7692571,-0.17252116,-0.41637939,-0.24722287,1.2633489,0,2.9235864,-1.9999676,-2.1364121,14,1.0003672,18.704813,7,2.34375,6,10.888888,3.9374998,10.937499,6.1249995,3,2,1,0,-0.87900001,0.31369999,2.9153535,1,1,0,1,0,2,0,0,0,0.75036591,-0.75036591,0.45518646,0.28557521,0,0,0,18.119701,17.329008,0,13.666999,0,0,29.581947,0,47.187408,0,0,0.37893018,0.60983688,0.37484518,0.62106985,0.39016309,0.24622466,47.701649,76.769356,47.187408,78.183418,49.115707,30.996006,0.5,1,0,0,0,0,1,0,0,0,1,0,125.88506,0,0,0,125.88506,0,2,1,0,0,0,1,-0.66729999,65.047699,0,0,35.222679,0,0,0,0,0,53.948116,2.6944599,22.433765,42.613937,0,0,0,0,35.222679,53.948116,57.529999,0.80309099,3.5849626,1.9035239,5.2405281,125.88506,111.16306,0,0,0,0,65.030655,13.666999,47.187408,144.494,46,4,28 S(/C(=N/OC(=O)NC)/C)C,Ethanimidothioic acid N-(((methylamino)carbonyl)oxy)- methyl ester (9CI),DSSTox2DMolFile,4.8860002,16752-77-5,22.17193,1,1,0,0,2,0,0,0,20,1,3,10,4,37.609642,1.8804821,0,0,5,0,0,10,0,2,2,0,1,3.2053707,-2.298945,-0.28422046,0.20128118,2.2695432,-2.533196,-0.0359159,0.46825656,2.3481863,-2.0169375,-0.036519315,0.40434536,2.625819,16.746071,0,0,0,19,2,9,3,4,0.44444445,17,0,7.9831276,6.9884548,4,4.1547008,4.7019072,3.9015465,0.5,0.57735026,0,0,0.92520332,7,0,-0.81898171,-0.35050449,-0.11493523,1.8853995,-1.1605655,-0.16950847,0.14861576,1.933022,-0.48516664,-0.054299999,0.11624514,2.1912,5.2073574,6.4288478,3.953048,0.35456303,0.35456303,-1.2780173,0,2.3791213,4.0968232,0,14,14,1,0,10,5.7600002,5.5308642,9.1549568,5.2164283,4.9646544,4.7756176,4,1,1,0,1.131,-1.34164,4.1198249,0,1,1,1,0,2,0,0,0,0.81220025,-0.81220025,0.50030488,0.28863239,0,60.792961,8.6756124,33.89946,0,0,19.199511,0,19.760618,10.885262,5.9023595,19.249496,0,0,0.7844367,0.31282845,0.10792177,0.2155633,0.68717152,0.10764153,139.91628,55.797737,19.249496,38.449009,122.56754,19.199511,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,178.36528,0,0,0,178.36528,0,4,0,0,0,0,0.60000002,1.0388,18.01075,8.4385433,11.218763,0,0,83.98822,0,0,0,89.407776,4.2165699,35.080978,19.399862,18.01075,0,0,0,8.4385433,130.13391,50.689999,0.68007702,4.1699252,2.6185758,6.2803855,178.36528,164.43196,24.452183,0,0,5.6825762,114.45304,33.777481,30.134758,162.213,141,9,38 Clc1nc(O)ccc1,6-Chloropyridin-2-ol,DSSTox2DMolFile,2.7820001,16879-02-0,15.549172,1,1,0,0,2,0,6,0,12,1,3,8,4,23.40991,1.9508258,0,0,5,1,0,4,0,1,1,0,0,2.3050578,-2.0870495,-0.66597605,0.70372444,2.0792303,-1.9440691,-0.60634899,0.80234385,2.2661374,-1.7837056,-0.49558899,0.88470656,2.38484,6.1128278,0,0,6,12,0,8,1,0,0,6,0,5.9831276,4.7603712,2.7320509,3.2760208,3.7876937,2.4817841,1.2440169,1.8164966,0,0,0.9579215,4,0,-0.73604357,-0.42386517,0.12428581,1.7886953,-0.76164293,-0.29838362,0.21294151,1.9702972,-0.43035609,-0.21503589,0.33026326,2.0862153,3.029381,3.2585893,1.1766988,1.2890133,1.4176418,-1.6606309,0,3.497149,3.1486542,-0.031583205,8.4866066,13.815941,1.2372947,2.5497711,6.125,2.52,1.8,5.2538371,2.1077666,1.4725032,1.3842328,2,1,1,0,1.768,-1.1216,3.226002,0,1,6,1,1,0,0,0,0,0.43848222,-0.43848222,0.48687416,0.4749563,47.425484,0,9.0107584,0,12.949531,0,0,0,29.581947,0,13.566921,5.6825762,0,0,0.84239089,0.4130654,0.048068937,0.15760908,0.58693457,0.10954014,99.585106,48.831444,5.6825762,18.632107,69.385773,12.949531,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,118.21722,0,0,0,118.21722,0,3,0,1,0,0,0.25,1.4406,25.385227,16.78553,0,0,0,0,3.0717793,52.929554,0,43.963245,3.0911801,0,42.170757,0,7.8863797,0,52.929554,0,39.148643,33.119999,0.8112781,4,1.892153,5.6637831,118.21722,131.02744,5.6825762,0,0,0,77.007431,21.960289,19.249496,129.54599,61,7,36 Clc1c(C)c(C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2)c(O)c(C(C)(C)C)c1,Benzamide 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(1 1-dimethylethyl)-6-hydroxy-2-methyl-,Chemidplus3DMolFile,7.691,17109-36-3,53.450275,0,0,2,3,2,0,12,0,44,2,4,26,20,78.097694,1.7749475,0,0,18,2,0,18,0,2,4,0,0,2.0634515,-2.6280127,-0.50920862,0.48537043,2.5863907,-2.534565,-0.33329463,0.57597643,2.6920364,-2.3698213,-0.26713464,0.71216482,2.8525591,23.391726,3,0.11111111,12,45,2,27,2,5,0.18518518,31,0,19.809036,16.19636,11.309402,12.52458,11.929446,8.465764,5.8153839,7.315515,0,0,0.90973437,12,0,-0.8036769,-0.40521041,0.014516116,2.6368783,-0.99316329,-0.19801797,0.12199022,2.7685862,-0.52179015,-0.13892786,0.22613446,2.9156075,6.1320019,8.6031065,3.8252218,6.1710229,6.1638374,-6.4930062,0,9.3579397,10.100464,-0.090939879,7.9998384,14,1.3562275,0.056840759,22.29081,8.56633,5.0934258,18.657621,7.1161833,4.2083974,5.1065793,6,2,1,1,5.5310001,-7.11833,10.040369,1,1,12,1,2,4,1,0,0,1.3464994,-1.3464994,0.21461701,0.19690768,151.45932,53.592606,8.458519,0,0,19.649082,0,2.2085397,59.163895,0,13.566921,5.6825762,47.497971,0,0.79841191,0.35462826,0.14720058,0.20158808,0.64537174,0.054387491,288.4498,128.1199,53.180546,72.829628,233.15953,19.649082,0.5,1,0,0,0,0,1,0,0,0,1,0,361.27945,0,0,0,361.27945,0,6,1,2,0,0,0.1923077,5.4654198,25.385227,30.35515,0,50.935009,33.418941,0,7.0012131,70.572739,0,222.35828,10.26134,30.947832,25.385227,50.935009,21.801367,23.524246,70.572739,5.2587838,211.60135,95.150002,0.40176207,5.7548876,3.4117014,9.1132498,361.27945,416.73041,13.566921,0,0,5.6825762,281.58243,46.880581,32.816418,397.258,1667,45,136 Nc1nc(C)c(C)nn1,1 2 4-Triazin-3-amine 5 6-dimethyl-,DSSTox2DMolFile,2.115,17584-12-2,18.534344,1,1,0,0,3,0,6,0,17,1,4,9,4,25.877228,1.5221899,0,0,5,0,0,8,0,4,0,0,0,2.4091668,-2.267894,-0.3587313,0.47287795,2.2840312,-2.3497918,-0.31519571,0.44629461,2.353781,-2.0255973,-0.1902997,0.61189228,2.5317359,10.725656,0,0,6,17,0,9,1,0,0,11,0,6.8533711,5.4189911,3.5,3.7320509,4.1983771,2.6331024,1.25,1.4880339,0,0,0.83580858,5,0,-0.75954962,-0.34498051,0.022221634,1.9859411,-1.3350787,-0.29857281,0.031618573,2.0220985,-0.48027954,-0.15924808,0.1682131,2.2415249,6.774271,6.0248504,1.6973931,-0.67136925,-0.67136186,-0.69334441,0,3.3305659,3.5373573,1.7604101e-005,14,11.754378,1.0002104,1.0495037e-005,7.1111112,2.7222223,1.704142,4.7016969,1.6923108,0.99664474,0.88408142,4,2,1,0,0.17453,-0.75739998,3.360826,1,1,6,1,1,0,0,0,0,0.53684688,-0.53684688,0.4773317,0.40293947,0,72.216003,0,0,0,15.681574,0,0,17.742489,18.842079,0,5.6825762,0,0,0.83586836,0.32472044,0.043656807,0.16413166,0.67527956,0.12047485,108.80057,42.267143,5.6825762,21.364151,87.897575,15.681574,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,130.16472,0,0,0,130.16472,0,3,0,1,0,0,0.8888889,0.070639998,32.897186,50.111546,0,0,5.513495,0,0,0,0,68.551125,3.37134,0,50.111546,0,5.513495,1.8990928,32.897186,0,66.652031,64.690002,0.7642045,4.1699252,2.0374763,6.0213828,130.16472,138.88707,24.524654,0,0,17.742489,72.216003,15.681574,42.267143,124.147,84,10,42 O=Cc1c(O)cc(N(CC)CC)cc1,Salicylaldehyde 4-(diethylamino)- (6CI 8CI),DSSTox2DMolFile,4.5570002,17754-90-4,32.065895,1,0,0,1,2,0,6,0,29,1,3,14,10,42.224342,1.4560118,0,0,11,0,0,15,0,1,2,0,0,2.4661574,-2.5950248,-0.3907499,0.41042098,2.4936595,-2.63778,-0.3245241,0.47011444,2.5201581,-2.295893,-0.18421599,0.58666056,2.7934494,19.336105,4,0.2857143,6,29,1,14,4,4,0.2857143,22,0,10.552042,8.5262899,7.2236147,7.9746914,6.7230754,4.7562938,3.4409225,4.2887883,0,0,0.76476723,8,0,-0.8406387,-0.36138541,-0.033971567,2.370507,-0.98051763,-0.28771222,0.040618163,2.4771028,-0.50810987,-0.1394507,0.11072344,2.6537788,3.4921064,5.8327932,3.8446484,1.9986638,1.9784358,-2.284416,0,4.4375777,5.6068811,-0.14987946,7.7537384,14,1.5259703,0.096810959,12.071428,5.7777777,2.994329,8.9811068,4.1909242,2.1299326,2.6885097,3,1,1,0,2.1570001,-1.61087,5.6483722,0,1,6,1,1,4,0,0,0,0.72506499,-0.72506499,0.32578331,0.39041102,112.94193,42.807552,8.458519,0,22.058474,0,0,0,0,0,13.566921,0,13.566921,0,0.83305836,0.12714995,0.063574977,0.16694161,0.87285006,0.10336664,177.77493,27.133842,13.566921,35.625397,186.26648,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,213.40031,0,0,0,213.40031,0,4,1,1,0,0,0.85714287,2.0509,28.509541,0,20.14522,36.879158,27.047791,0,0,52.929554,0,74.652206,5.7055302,23.862217,25.385227,3.1243138,8.4290028,2.7567475,52.929554,36.879158,86.797249,40.540001,0.59167278,4.8073549,2.7531688,7.3071938,213.40031,232.9153,13.566921,0,0,0,164.20801,22.058474,27.133842,193.246,310,20,64 C=C1C2C(C)(C)C(C2)CC1,Bicyclo(3.1.1)heptane 6 6-dimethyl-2-methylene- (1S 5S)-,NIST3DMolFile,5.434,18172-67-3,28.268688,1,1,0,0,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.1652987,-2.9599731,-0.0019472643,0.045968655,2.9033294,-2.8604193,0.098809183,0.13098612,3.0068982,-2.6985192,0.1057,0.18796028,3.1666353,17.491312,0,0,0,27,1,11,2,0,0,26,0,7.3533711,6.9831276,6.9831276,7.3533711,4.621027,4.2978768,4.2978768,4.621027,2,2,0.67751443,4,0,-0.84965014,-0.23788261,-0.11403134,2.6419594,-0.78062451,-0.13115738,-0.037,2.7599862,-0.58423918,-0.068482421,-0.027391823,2.8786235,0,1.1828595,1.1828595,3.7314987,3.7314987,-4.3887191,0,0.69314706,4.2972655,0,14,14,1,0,6.6942148,1.7777778,0.71679997,6.1488862,1.616026,0.64604354,0.99367601,0,0,1,0,4.2779999,-3.9386699,4.2915196,0,1,8,1,2,0,0,0,0,0.053716,-0.053716,0.40965685,0.82976216,110.65946,0,0,0,0,0,0,31.616989,0,0,0,0,0,0,1,0.22222222,0,0,0.77777779,0,142.27646,31.616989,0,0,110.65946,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,142.27646,0,0,0,142.27646,0,3,0,2,0,0,0,2.9986999,0,0,0,0,8.8215923,3.185575,0,0,56.605217,98.752823,4.3751998,0,0,8.8215923,3.185575,0,56.605217,0,98.752823,0,0.76016748,4.4594316,1.8969841,6.360528,142.27646,177.28036,0,0,0,0,142.27646,0,0,136.23799,102,13,58 O=[N+]([O-])c1c(C)c([N+](=O)[O-])ccc1[N+](=O)[O-],Toluene 2 3 6-trinitro-,DougDB3DMolFile,6.3169999,18292-97-2,23.765965,1,1,0,0,0,0,6,0,21,0,0,16,10,40.712879,1.9387085,0,0,7,0,0,5,0,3,6,0,0,2.8575821,-2.1966012,-0.39409527,0.43985778,2.4255142,-2.1525073,-0.18466605,0.54489845,2.4838243,-2.0208731,-0.093861945,0.66282827,2.5834491,9.2340345,3,0.1875,6,21,3,16,1,3,0.1875,12,0,12.455666,7.9458313,4.1547008,4.7236147,7.3579483,3.926949,2.1606836,2.8938468,0,0,1.0563185,7,0,-0.69058305,-0.4182041,0.037957668,2.3055084,-0.81562686,-0.18213055,0.14268225,2.3671553,-0.4965567,-0.10600467,0.25665143,2.4786668,8.329464,3.6406436,3.6406436,2.6118929,2.6118929,-3.4460769,0,6.6263704,5.1278176,0,14,14,1,0,14.0625,5.5576558,3.0297265,9.664875,3.7139659,1.9821736,2.2434385,9,0,1,0,2.003,-3.9160399,4.6952991,1,1,6,1,1,3,1,0,0,1.5491394,-1.5491394,0.23095562,0.16674018,29.408449,43.701092,2.2085397,0,0,6.6995511,13.399102,0,0,0,0,0,101.79314,0,0.3819184,0.51616657,0.51616657,0.61808163,0.48383343,0.10191505,75.318077,101.79314,101.79314,121.8918,95.416733,20.098654,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,197.20988,0,0,0,197.20988,0,4,0,1,0,0,0,1.71962,0,21.256849,0,152.80502,3.185575,0,0,35.286369,0,41.596256,5.1142201,21.256849,0,152.80502,3.185575,8.2702427,35.286369,0,33.326015,137.46001,0.54356444,5,2.62396,7.7415929,197.20988,210.25098,0,0,0,0,95.416733,101.79314,0,227.13199,405,26,78 Clc1nc(C)ccc1,6-Chloro-2-methylpyridine,DSSTox2DMolFile,2.74,18368-63-3,17.840757,1,1,0,0,1,0,6,0,14,0,1,8,6,22.283419,1.5916728,0,0,6,1,0,6,0,1,0,0,0,2.3050578,-2.2204871,-0.50234592,0.51960295,2.2036021,-2.1118715,-0.34835172,0.67912561,2.3268187,-1.9565771,-0.28663692,0.75663584,2.48226,8.299242,0,0,6,14,0,8,1,0,0,8,0,5.9831276,5.313158,3.7320509,4.276021,3.7876937,2.7581773,1.7440169,2.3938468,0,0,0.85296732,4,0,-0.74035531,-0.35456306,0.010173447,1.8932494,-0.71806526,-0.19693339,0.18872492,2.0395188,-0.47981852,-0.137897,0.27053344,2.1871188,2.3061557,1.6054285,1.6054285,2.0750604,2.0756857,-2.1441615,0,3.2998805,3.3964555,0.001501441,14,9.8228388,1.0113254,0.00089577882,6.125,2.52,1.8,5.2538371,2.1077666,1.4725032,1.3842328,1,0,1,0,1.9299999,-1.48568,3.525111,0,1,6,1,1,0,0,0,0,0.29960629,-0.29960629,0.4603667,0.79523182,47.425484,36.108002,9.0107584,0,0,0,0,0,29.581947,0,0,5.6825762,0,0,0.95553845,0.27591631,0.044461552,0.044461552,0.72408366,0,122.12619,35.264523,5.6825762,5.6825762,92.544243,0,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,127.80877,0,0,0,127.80877,0,3,0,1,0,0,0.5,2.0434201,0,16.78553,0,0,2.7567475,0,3.0717793,52.929554,0,72.474655,3.3984001,0,16.78553,0,5.8285265,0,52.929554,0,72.474655,12.89,0.8112781,4,1.892153,5.6637831,127.80877,142.47438,5.6825762,0,0,0,113.11543,9.0107584,5.6825762,127.574,61,7,36 Clc1c(Cl)cc(OC(C(=O)OCCOCCCC)C)c(Cl)c1,2-Butoxyethyl 2-(2 4 5-trichlorophenoxy)propionate,DougDB3DMolFile,5.5679998,19398-13-1,48.817066,0,0,2,3,3,0,6,0,41,0,3,22,17,67.590759,1.6485552,0,0,15,3,0,19,0,0,4,0,0,2.2163761,-2.5972595,-0.51492828,0.48761851,2.5561206,-2.6090777,-0.21268864,0.69817525,2.6430843,-2.3570609,-0.15090393,0.82271725,2.7886937,28.736933,9,0.40909091,6,41,1,22,7,10,0.45454547,34,0,16.53517,14.802258,9.7675848,10.413849,10.451596,8.1427727,4.7278328,5.4174504,1,1,0.93797874,15,0,-0.810763,-0.38119006,-0.044236135,2.3967991,-0.9333353,-0.24485074,0.19118859,2.4666729,-0.52854508,-0.12124097,0.25297698,2.6341584,5.3561907,6.2653537,6.2653537,5.0070357,5.0070357,-5.1511245,0,4.807282,8.7162046,0,14,14,1,0,20.045454,10.714286,7.421875,20.867682,11.175706,7.7525158,10.600503,4,0,1,0,4.7574801,-5.5603499,9.0072603,0,1,6,1,1,9,1,0,0,1.4742528,-1.4742528,0.20335338,0.23814307,122.05088,13.559239,30.516994,44.116947,8.458519,14.708499,0,0,88.745842,0,0,0,16.070677,5.0075121,0.87109357,0.31996736,0.061410353,0.12890641,0.68003267,0.067496061,298.9899,109.82403,21.07819,44.245209,233.41107,23.167019,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,343.23511,0,0,0,343.23511,0,8,0,1,0,0,0.31818181,4.7740002,10.999887,7.7454643,52.330643,62.778774,0,0,10.50182,35.286369,37.736813,189.34138,8.8247995,45.861992,10.999887,0,22.213898,0,73.023178,70.524239,184.09796,44.759998,0.43949699,5.4594316,3.6416624,8.574029,343.23511,373.69714,18.574432,0,0,0,307.44843,17.212255,18.574432,369.672,1305,29,100 O=[N+]([O-])c1c(C)c([N+](=O)[O-])cc(N)c1,Benzenamine 4-methyl-3 5-dinitro- (9CI),DougDB3DMolFile,4.4559999,19406-51-0,23.49555,1,1,0,0,0,0,6,0,21,1,1,14,9,40.180809,1.9133719,0,0,7,0,0,7,0,3,4,0,0,2.7391841,-2.2397249,-0.36933103,0.30448827,2.3802059,-2.3311448,-0.13540922,0.42215368,2.4714105,-2.0201674,-0.051891897,0.53198928,2.5920002,9.5044489,2,0.14285715,6,21,2,14,1,2,0.14285715,13,0,10.878315,7.2594709,4.1547008,4.7236147,6.430428,3.6208861,2.1547005,2.8770101,0,0,0.98366088,6,0,-0.80726343,-0.41831955,0.015794951,2.2564094,-1.3343316,-0.18574375,0.11644782,2.3500369,-0.49550107,-0.10797264,0.2333947,2.4768715,6.6384926,5.938508,2.7322166,1.4819069,1.4819069,-2.3962386,0,5.6803608,4.8104329,0,14,14,1,0,12.071428,4.6799998,2.75,8.1589556,3.0567365,1.7493416,1.7814126,7,2,1,0,1.472,-2.8466899,4.5017815,1,1,6,1,1,2,0,0,0,1.1331959,-1.1331959,0.25669485,0.22794245,29.408449,46.372608,2.2085397,0,0,13.399102,0,0,17.742489,0,0,0,67.862099,0,0.54087979,0.48366007,0.38341621,0.45912024,0.5163399,0.075704016,95.732086,85.604584,67.862099,81.2612,91.388702,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,176.99329,0,0,0,176.99329,0,4,1,1,0,0,0,1.39362,32.897186,14.171232,0,101.87002,3.185575,0,0,35.286369,0,41.596256,4.8900199,14.171232,0,101.87002,3.185575,8.2702427,68.183556,0,33.326015,117.66,0.59167278,4.8073549,2.4550855,7.3494201,176.99329,193.25156,0,0,0,17.742489,91.388702,67.862099,17.742489,197.14999,282,21,68 OC(C#C)(CCC(C)C)C,1-Heptyn-3-ol 3 6-dimethyl-,DSSTox2DMolFile,3.457,19549-98-5,27.310688,1,0,0,1,1,0,0,0,26,1,2,10,9,29.682108,1.1416196,0,0,9,0,0,16,0,0,1,0,0,3.4778664,-2.6907802,-0.28387058,0.35509923,2.6551261,-2.6214871,-0.28288218,0.30284435,2.749099,-2.4490955,-0.12736785,0.49471954,2.8947301,17.491312,3,0.33333334,0,25,0,9,5,4,0.44444445,24,1,8.1986704,7.0161276,6.5689139,7.1986704,4.4771624,3.6787841,3.4551773,3.9771624,1,1,0.68252403,6,0,-0.80051446,-0.25499815,-0.039094746,2.378933,-0.87945521,-0.22055329,-0.037,2.4609988,-0.53369987,-0.11200982,0.08623223,2.5959694,1.295929,3.7839124,2.4484639,2.4060214,2.4060214,-1.712958,0,1.0986123,4.2472486,0,14,14,1,0,10,4,5.5308642,8.6480942,3.397464,4.628736,2.9381588,1,1,1,0,2.6270001,-2.7084999,4.3385558,0,1,0,1,0,4,0,0,0,0.27324229,-0.27324229,0.65896159,0.77744377,122.05088,0,0,0,0,0,0,45.216946,0,0,0,13.566921,0,0,0.92497611,0.32506952,0.07502386,0.07502386,0.67493045,0,167.26782,58.783867,13.566921,13.566921,122.05088,0,0.5,1,0,0,0,0,1,0,0,0,1,0,180.83475,0,0,0,180.83475,0,3,0,0,0,0,0,1.806808,25.385227,0,0,17.030573,35.898979,0,0,0,37.736813,99.978043,4.35288,0,25.385227,4.4107962,17.030573,0,37.736813,31.488184,99.978043,20.23,0.68007702,4.1699252,2.4420874,6.2999802,180.83475,181.82216,0,0,0,0,167.26782,0,13.566921,140.226,131,9,42 OCCN(C/C=C(/CC/C=C(\C)/C)\C)C/C=C(/CC/C=C(\C)/C)\C,Ethanol 2-(bis(3 7-dimethyl-2 6-octadienyl)amino)- (E E)-,Chemidplus3DMolFile,6.408,19902-04-6,66.62693,0,0,2,3,2,0,0,0,63,1,3,24,22,72.330452,1.1481024,0,0,22,0,0,39,0,1,1,0,0,3.9057114,-2.6382163,-0.015175021,0.046998594,2.5466542,-2.7228742,0.123,0.13711047,2.6406906,-2.3530717,0.1057,0.21393062,2.8270512,44.615074,12,0.52173913,0,62,4,23,5,12,0.52173913,58,0,18.372032,16.860683,15.966255,16.794682,11.345443,9.2597113,7.9948006,9.4135914,0,0,0.67236495,16,0,-0.84570622,-0.23449367,-0.11300141,2.6960938,-0.96004748,-0.090999894,-0.037,2.7857523,-0.52015388,-0.054299999,-0.012928878,2.9472942,3.4553759,5.6028743,4.440527,5.5493603,7.1381507,-6.3331537,0,2.7725887,10.371298,0.97587526,14,5.3930678,1.1203983,2.2204266,24,15.270233,16.2624,20.930561,13.233885,14.030174,11.541361,2,1,1,1,2.829,-5.3076701,10.674612,0,1,4,0,0,12,2,0,0,0.77346045,-0.77346045,0.25774837,0.33996201,239.68468,40.59901,20.299505,22.058474,0,0,0,72.068138,0,0,0,13.566921,0,0,0.96677029,0.20974758,0.03322972,0.03322972,0.79025239,0,394.70981,85.635056,13.566921,13.566921,322.64166,0,0.5,1,0,0,0,0,1,0,0,0,1,0,408.27673,0,0,0,408.27673,0,8,0,0,0,0,0.125,5.6661,25.385227,3.1243138,0,76.244995,0,12.7423,0,70.572739,75.473625,199.95609,10.83698,0,28.509541,0,12.7423,0,146.04636,76.244995,199.95609,23.469999,0.40168962,5.523562,3.7963588,8.8459167,408.27673,437.63135,0,0,0,0,394.70981,0,13.566921,333.56,1766,25,100 Cc1c(C)nc(C)o1,2 4 5-Trimethyloxazole,DSSTox2DMolFile,2.395,20662-84-4,18.463137,1,1,0,0,1,0,5,0,17,0,1,8,4,25.447769,1.4969275,0,0,6,0,0,9,0,1,1,0,0,2.457972,-2.217973,0.029357551,0.19816151,2.3294914,-2.1381578,0.123,0.32367289,2.4084086,-1.9976255,0.1057,0.46846014,2.5639791,13.074863,0,0,5,17,0,8,1,0,0,12,0,6.1462646,5.3554621,4.5,4.7320509,3.6983774,2.6054618,1.75,2.0653841,0,0,0.76043183,4,0,-0.81695336,-0.15793096,-0.12761565,2.030843,-0.74310374,-0.043172617,-0.037,2.1158047,-0.48566109,-0.054299999,0.089112312,2.2650087,2.5331113,2.7542105,2.7542105,1.020336,1.020336,-1.306427,0,2.2610159,3.2022686,0,14,14,1,0,6.125,2.0826447,1.25,4.8213062,1.5750643,0.91246933,0.94923341,2,0,1,0,0.47099999,-0.81848001,3.2635117,0,1,5,1,1,0,0,0,0,0.65983123,-0.65983123,0.3113043,0.67138976,0,94.924896,8.458519,0,12.949531,0,0,0,0,0,0,5.6825762,0,2.503756,0.83026034,0.065743491,0.065743491,0.16973968,0.93425649,0.10399619,103.38342,8.1863317,8.1863317,21.135862,116.33295,12.949531,0.25,0.33333334,0,0,0,0,1,0,0,0,1,0,124.51928,0,0,0,124.51928,0,3,0,1,0,0,0.125,1.59986,0,16.78553,0,0,13.225562,9.5073462,0,0,0,99.978043,3.0713999,9.5073462,16.78553,0,13.225562,0,0,0,99.978043,26.030001,0.8112781,4,1.8178823,5.6744361,124.51928,134.22899,5.6825762,0,0,0,94.924896,23.911806,5.6825762,111.144,59,7,38 O=C(C(CN(C)C)C)C,2-Butanone 4-(dimethylamino)-3-methyl-,DSSTox2DMolFile,4.1820002,22104-62-7,24.223894,1,1,0,0,2,0,0,0,24,0,2,9,6,31.784256,1.324344,0,0,7,0,0,15,0,1,1,0,0,3.3980889,-2.643101,-0.023831846,0.040468268,2.5958624,-2.714107,0.055005062,0.123,2.5627882,-2.377099,0.1057,0.11774158,2.8509431,19.336105,3,0.375,0,23,1,8,5,3,0.375,22,0,7.4391575,6.6399188,5.7844572,5.8618073,4.036581,3.1890528,1.7742738,1.8962822,1,1,0.71427202,5,0,-0.86190802,-0.19870952,-0.11953174,2.2939105,-0.95430404,-0.12571156,-0.037,2.278347,-0.51805633,-0.065242335,-0.054299999,2.5204027,3.7864065,3.2588475,3.2588475,-1.1633157,0.84683907,-1.0476272,0,0.68980926,3.7853487,0.99107343,14,4.9545803,1.0523322,2.8131344,9,3.9200001,4.5,8.0597343,3.4565301,3.9089532,3.0954127,2,0,1,0,0.30599999,0.089170001,3.8664575,0,1,0,1,0,3,0,0,0,0.56593931,-0.56593931,0.26862973,0.52304548,29.408449,119.71542,0,8.458519,0,0,0,0,0,0,0,0,13.566921,0,0.92073047,0.079269506,0.079269506,0.079269506,0.92073047,0,157.58238,13.566921,13.566921,13.566921,157.58238,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,171.14931,0,0,0,171.14931,0,3,1,0,0,0,0.33333334,0.77310002,0,8.8119249,23.862217,18.439579,4.4107962,65.794373,0,0,0,66.652031,3.8399,23.862217,3.1243138,4.4107962,0,0,0,24.12719,132.44641,20.309999,0.71696228,4,2.2607846,5.9966536,171.14931,159.71925,13.566921,0,0,0,149.12387,8.458519,13.566921,129.203,96,8,36 Clc1c(Cl)ccc(N(C(=O)c2ccccc2)C(C(=O)OCC)C)c1,Propionic acid 2-(N-benzoyl-N-(3 4-dichlorophenyl))amino- ethyl ester (+-)-,DougDB3DMolFile,5.8140001,22212-55-1,50.881481,0,0,2,3,2,0,12,0,41,0,2,24,18,68.35923,1.6672982,0,0,18,2,0,17,0,1,3,0,0,2.1381793,-2.5077045,-0.62439674,0.65212846,2.536912,-2.6356566,-0.45218644,0.76724952,2.4784729,-2.2442217,-0.42267534,0.85183638,2.8013866,25.236519,6,0.23999999,12,42,2,25,2,7,0.28,28,0,17.689871,14.843004,10.903259,12.405413,11.451596,8.212203,5.4718494,7.2339468,1,1,0.86608338,10,0,-0.80210334,-0.38582927,0.066531219,2.5490358,-0.99687296,-0.2668674,0.15561043,2.6144087,-0.51487404,-0.17747888,0.23054509,2.8360608,4.7326384,6.9288564,6.9288564,5.5459795,5.5459795,-5.988915,0,8.9098644,9.5282726,0,14,14,1,0,20.313601,9.6297579,5.25,16.828747,7.908504,4.2846141,5.5454254,4,0,1,0,4.8470001,-5.7800498,9.7095051,0,1,12,1,2,5,1,0,0,1.2798535,-1.2798535,0.22871889,0.23438141,185.28485,17.947584,0,28.758026,0,27.65803,0,0,59.163895,0,0,0,29.637598,0,0.83557004,0.25484717,0.08505553,0.16442999,0.74515283,0.079374462,291.15436,88.801491,29.637598,57.295628,259.6485,27.65803,0.5,1,0,0,0,0,1,0,0,0,1,0,348.44998,0,0,0,348.44998,0,5,0,2,0,0,0.41666666,4.5918002,3.1243138,13.004248,38.844074,20.926258,27.047791,0,7.0012131,141.14548,0,147.70607,9.5808496,58.724319,0,3.1243138,14.168756,2.7567475,141.14548,33.930508,144.94931,46.610001,0.42571631,5.643856,3.1403873,8.9211912,348.44998,403.0882,27.133842,0,0,0,291.15436,30.161787,27.133842,366.24399,1282,38,118 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,8.5710001,22431-62-5,63.316204,0,0,2,3,1,0,11,0,55,0,1,27,21,68.57486,1.2468156,0,0,24,0,0,28,0,0,3,0,0,1.165729,-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 Brc1cc(C(=O)N)ccc1,Benzamide 3-bromo-,DSSTox2DMolFile,3.325,22726-00-7,21.272758,1,1,0,0,1,0,6,0,16,1,2,10,7,28.838741,1.8024213,0,1,7,0,0,6,0,1,1,0,0,2.3725212,-2.1887951,-0.66080296,0.68834448,2.1855438,-2.4576397,-0.49052009,0.77759361,2.3067398,-1.8603729,-0.44813934,0.93672073,2.5171332,8.1472416,1,0.1,6,16,1,10,1,1,0.1,9,0,7.5604777,6.7589607,3.809401,4.5604777,4.6983771,3.5461471,2.0713673,2.9663265,0,0,1.086368,5,0,-0.81686258,-0.39886278,0.07306058,1.9771866,-1.3703264,-0.24526282,0.21304093,2.1059957,-0.42857128,-0.20047878,0.33055511,2.3014688,2.275136,6.2351418,1.6642108,1.8386538,1.8386538,-2.1961858,0,4.3833241,4.2019496,0,14,14,1,0,8.1000004,3.4082839,2.2857144,6.9327297,2.8612413,1.8886005,1.9836212,2,2,1,0,1.684,-2.7273901,4.341485,0,1,6,1,1,1,0,0,0,0.41509423,-0.41509423,0.71494412,0.63512349,65.486183,2.2085397,0,0,0,12.949531,0,43.624847,0,17.742489,0,0,13.566921,0,0.82956225,0.48164913,0.087203048,0.17043775,0.51835084,0.083234698,129.06206,74.934258,13.566921,26.516451,80.644257,12.949531,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,155.57852,0,0,0,155.57852,0,3,0,1,0,0,0.1,1.548,32.897186,5.2587838,0,0,27.047791,3.0551045,0,70.572739,0,45.954094,4.2659898,23.862217,0,3.0551045,3.185575,32.897186,70.572739,5.2587838,45.954094,43.09,0.72192812,4.321928,2.2245147,6.3255587,155.57852,178.56473,13.566921,0,0,17.742489,111.31957,12.949531,31.30941,200.035,117,11,46 Clc1nc(NC(C)C)nc(NC2CC2)n1,6-Chloro-N-cyclopropyl-N'-isopropyl-1 3 5-triazine-2 4-diamine,DougDB3DMolFile,4.8000002,22936-86-3,32.855103,1,0,0,1,3,0,6,0,29,2,5,15,7,47.439514,1.6358453,0,0,9,1,0,14,0,5,0,0,0,1.8042501,-2.555295,-0.47267091,0.5309208,2.7522354,-2.5864801,-0.47250804,0.57265353,2.7972701,-2.2900755,-0.32704002,0.65764618,3.0120234,21.004898,4,0.25,6,30,0,16,2,4,0.25,24,0,10.836499,9.5444479,6.0689139,6.3009648,7.1310301,5.4571347,2.4711971,2.4711971,0,0,0.89115828,8,0,-0.80415416,-0.36754382,0.072692141,2.2923288,-0.98390824,-0.3487024,0.14108427,2.3388252,-0.51512414,-0.19585618,0.19431265,2.5545194,8.085989,6.2480211,2.6786952,0.38446656,0.38446656,-2.1666114,0,3.859201,5.9926066,0,14,14,1,0,11.484375,4.8884296,3.2256,9.6989822,4.0747457,2.6600087,2.6347258,5,2,1,0,0.917,-3.7894299,5.827095,0,1,9,1,2,4,0,0,0,0.91684002,-0.91684002,0.24890333,0.20266227,90.433891,13.399102,0,0,44.864918,0,0,29.581947,0,0,28.41288,0,0,0,0.78293908,0.28058475,0,0.21706094,0.71941525,0.21706094,161.82782,57.994827,0,44.864918,148.69791,44.864918,0.5,1,0,0,0,0,1,0,0,0,1,0,206.69273,0,0,0,206.69273,0,4,1,2,0,0,0.80000001,1.9196,0,86.37809,7.9639373,0,0,0,2.6429517,0,37.736813,109.59886,6.0240402,0,50.35659,0,10.606889,39.819687,37.736813,0,105.80067,62.73,0.59002918,5,2.8412471,7.5066338,206.69273,239.67346,17.047728,0,0,11.365152,133.41493,44.864918,28.41288,227.69899,385,17,76 SC(C(=O)OCC)CC(=O)OCC,Butanedioic acid mercapto- diethyl ester,DougDB3DMolFile,3.77,23060-14-2,29.523102,1,0,0,1,2,0,0,0,27,0,2,13,6,43.078995,1.5955182,0,0,8,0,0,14,0,0,4,0,1,3.6548131,-2.4548573,-0.31289873,0.21122256,2.5417285,-2.5378261,-0.23126149,0.25403106,2.4810605,-2.2210438,-0.07787057,0.28897893,2.786382,23.332897,5,0.41666666,0,26,2,12,3,7,0.58333331,24,0,10.267585,8.6733046,5.6986704,5.8533711,6.1125908,4.6331339,2.4646904,2.5640435,1,1,0.9057135,9,0,-0.76465523,-0.38178259,-0.050527692,2.2091236,-0.89248973,-0.30762869,-0.0014839277,2.1847124,-0.51440579,-0.13089551,0.01716972,2.4463599,5.8684888,7.0908785,6.1020103,0.82637179,0.83951622,-1.6355411,0,1.9103668,5.0933728,-0.06391798,8.1656904,14,1.2682203,0.03937798,13,7.4081631,6.1224489,12.685896,7.2134643,5.9506073,7.0391736,4,0,1,0,1.17,-1.93168,5.2227759,0,1,0,1,0,5,0,0,0,1.2013875,-1.2013875,0.2355029,0.25081518,58.816898,0,15.808495,48.301552,0,29.416998,0,0,31.384512,0,0,0,27.133842,5.0075121,0.71483576,0.29427859,0.14889231,0.28516427,0.70572138,0.13627194,154.31146,63.525864,32.141354,61.558353,152.34395,29.416998,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,215.86981,0,0,0,215.86981,0,5,1,0,0,0,0.53846157,0.80110002,0,15.490929,72.50016,41.852516,0,0,0,0,64.975517,66.652031,5.0658002,69.724205,0,0,2.7759552,0,18.868406,57.343445,112.75914,91.400002,0.5894835,4.5849624,2.8980739,7.0688925,215.86981,212.15318,27.133842,0,0,0,122.92694,65.809021,27.133842,206.26199,286,14,52 S(/C(=N\OC(=O)NC)/C(=O)N(C)C)C,Oxamimidic acid N' N'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-,DSSTox2DMolFile,4.5120001,23135-22-0,29.594309,1,1,0,0,3,0,0,0,27,1,4,14,5,51.114986,1.8931477,0,0,7,0,0,13,0,3,3,0,1,3.926511,-2.4516823,-0.29703739,0.1213887,2.3801634,-2.5778539,-0.13007517,0.2931827,2.2899086,-2.1557305,0.018906739,0.25500304,2.6980073,22.963692,2,0.15384616,0,26,3,13,2,6,0.46153846,23,0,11.137828,9.3439169,5.5,5.7320509,6.5232744,4.9737048,0.25,0.33333334,0,0,0.92234021,8,0,-0.85167503,-0.41668758,-0.11475895,2.0963476,-1.1605875,-0.29037058,0.034189228,2.0428846,-0.49920017,-0.075606324,0.032054514,2.3885746,6.7476573,8.5782175,6.0362172,0.71868539,0.71868539,-1.8913082,0,3.6110222,5.5131998,0,14,14,1,0,14,7.3125,5.480969,11.793365,6.0719376,4.5011792,5.1148982,6,1,1,0,0.329,-1.40086,5.4376035,0,1,1,1,0,3,0,0,0,1.3690763,-1.3690763,0.29681209,0.22690624,0,31.384512,67.79892,42.575073,0,12.949531,19.199511,0,19.760618,10.885262,5.9023595,19.249496,13.566921,0,0.73295158,0.28513187,0.13489588,0.26704842,0.71486813,0.13215254,178.30675,69.364655,32.816418,64.965462,173.90755,32.14904,0.5,1,0,0,0,0,1,0,0,0,1,0,243.2722,0,0,0,243.2722,0,4,0,0,0,0,0.64285713,0.1071,18.01075,16.82164,35.080978,0,0,149.78259,0,0,0,56.081757,5.5185699,58.943195,22.524176,18.01075,0,0,0,13.697327,162.60228,71,0.56466961,4.7004399,2.850807,7.3051896,243.2722,223.51949,38.019104,0,0,5.6825762,152.84351,46.727013,43.701679,219.265,337,17,58 Nc1c(C(C)C)cccc1C(C)C,Benzenamine 2 6-bis(1-methylethyl)-,DSSTox2DMolFile,4.0960002,24544-04-5,34.889069,0,0,1,1,0,0,6,0,32,1,1,13,12,36.269829,1.1334321,0,0,12,0,0,19,0,1,0,0,0,2.6282084,-2.5751042,-0.27725103,0.37009317,2.5211072,-2.4554582,-0.14189646,0.49633756,2.684891,-2.3031642,-0.13995701,0.50302058,2.803586,20.110933,2,0.15384616,6,32,0,13,2,2,0.15384616,26,0,10.008072,8.9641018,8.3867512,9.0080719,6.036581,4.9194436,4.6307683,5.4592309,0,0,0.6810959,6,0,-0.81078261,-0.28874329,-0.0060357698,2.5038018,-1.3346487,-0.15402931,0.1109679,2.6595337,-0.52217674,-0.12429935,0.085427359,2.7804852,0.99779761,3.918226,1.2945131,3.7012687,3.7012687,-3.0390339,0,3.3093917,5.7194209,0,14,14,1,0,11.076923,4.4814816,2.4793389,8.7061253,3.444684,1.8698815,2.3069115,1,2,1,0,3.516,-3.4875801,5.7174249,1,1,6,1,1,2,0,0,0,0.12766758,-0.12766758,0.48597515,0.79154831,122.05088,6.6995511,0,0,0,0,0,51.842564,0,17.742489,0,0,0,0,1,0.35084522,0,0,0.64915478,0,198.33548,69.585052,0,0,128.75043,0,0.5,1,0,0,0,0,1,0,0,0,1,0,198.33548,0,0,0,198.33548,0,3,0,1,0,0,1,3.5156,32.897186,0,0,0,6.37115,0,8.8215923,52.929554,0,136.06081,5.9032402,0,0,0,15.192742,2.7567475,85.826744,0,133.30406,26.02,0.6193822,4.7004399,2.440851,7.1213942,198.33548,232.18315,0,0,0,17.742489,180.59299,0,17.742489,177.291,234,19,62 S(N(C(=O)Oc1cc(C(CC)C)ccc1)C)c1ccccc1,Carbamic acid methyl(phenylthio)- 3-(1-methylpropyl)phenyl ester,DougDB3DMolFile,6.9070001,25474-41-3,51.286652,0,0,2,3,1,0,12,0,43,0,1,22,17,64.032066,1.4891179,0,0,18,0,0,21,0,1,2,0,1,1.7398314,-2.6010702,-0.59036624,0.64731687,2.5462089,-2.4439244,-0.47508562,0.7638061,2.7087657,-2.3429108,-0.4428812,0.79968607,2.8108797,30.091347,6,0.26086956,12,44,1,23,3,7,0.30434781,31,0,15.949383,13.969065,11.48061,12.957819,10.596556,8.1567192,5.7134314,7.4755282,1,1,0.77410996,13,0,-0.793199,-0.38683838,0.070488371,2.4741256,-0.95018762,-0.2437993,0.16131508,2.6236012,-0.5248614,-0.19253023,0.1785253,2.7534924,2.9453514,4.9272432,4.9272432,6.1966147,6.1966147,-5.9126358,0,7.8813019,9.2218733,0,14,14,1,0,18.340265,9.333333,5.8641977,14.668782,7.3800149,4.5985584,4.9207196,3,0,1,1,5.908,-6.4135098,9.361166,0,1,12,1,2,5,1,0,0,0.76927799,-0.76927799,0.49292594,0.33606648,207.4865,0,42.357979,0,0,0,19.199511,41.370461,0,0,0,13.566921,2.503756,0,0.89196998,0.175938,0.049223308,0.10803,0.82406199,0.058806695,291.21494,57.441139,16.070677,35.270187,269.04398,19.199511,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,326.48511,0,0,0,326.48511,0,7,0,2,0,0,0.40909091,5.3379998,10.999887,8.8351974,0,0,3.185575,34.447922,4.4107962,158.78867,18.868406,127.73869,9.1234999,23.862217,12.518449,1.5507339,12.839799,0,177.65706,7.3166366,131.53023,29.540001,0.4530769,5.523562,3.4598012,8.6013279,326.48511,380.13849,13.566921,0,0,0,267.86151,45.056694,13.566921,315.43698,1193,30,106 O=C1N(CCCCCCCC)SC=C1,4-Isothiazolin-3-one 2-octyl-,DSSTox2DMolFile,6.1830001,26530-20-1,36.831066,0,0,1,2,1,0,0,0,33,0,1,14,10,47.700634,1.4454738,0,0,11,0,0,19,0,1,1,0,1,1.883948,-2.6983824,-0.48521975,0.42069161,2.6373622,-2.5857391,-0.39310619,0.51316035,2.7906523,-2.445786,-0.23537657,0.63230807,2.8969662,25.988934,7,0.5,0,33,2,14,8,7,0.5,31,0,10.225768,9.6846552,7.6044478,7.9413114,6.842535,6.3279033,4.3291154,4.615355,0,0,0.7837342,10,0,-0.81523347,-0.3808015,-0.015631035,2.4544439,-0.93279272,-0.27642325,0.10170825,2.5747261,-0.53179741,-0.17359,0.17934845,2.6953709,2.6041486,3.5966048,3.5966048,3.8883188,3.888361,-3.8664558,0,2.5210302,6.1603332,0.00012148786,14,10.915414,1.0012175,7.2431183e-005,12.071428,7.3125,4.8888888,11.456703,6.9104104,4.6049361,5.6550374,2,0,1,0,3.6029999,-4.2874098,6.2838464,0,1,5,1,1,7,0,0,0,0.53898704,-0.53898704,0.49557891,0.4943116,124.25941,33.593052,20.299505,0,0,12.949531,0,68.570374,0,0,0,0,13.566921,0,0.88371092,0.16191584,0.059498336,0.11628908,0.83808416,0.056790747,201.5054,36.920349,13.566921,26.516451,191.1015,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,228.02185,0,0,0,228.02185,0,5,0,1,0,0,0.71428573,3.3510001,0,6.7773442,23.862217,18.439579,0,0,0,33.651527,113.21043,65.30703,6.1820998,23.862217,1.5185606,0,0,0,146.86195,23.698362,65.30703,20.309999,0.59167278,4.8073549,3.181607,7.2323475,228.02185,247.77916,13.566921,0,0,0,178.15198,36.302959,13.566921,213.345,390,13,60 ClC1(Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2C(Cl)C2(Cl)OC12,2 5-Methano-2H-indeno(1 2-b)oxirene 2 3 4 5 6 6a 7 7-octachloro-1a 1b 5 5a 6 6a-hexahydro-,DougDB3DMolFile,8.1000004,27304-13-8,38.509171,0,0,2,2,1,0,0,0,23,0,1,19,16,38.822643,1.6879411,0,0,10,8,0,4,0,0,1,0,0,1.9577138,-2.5606837,-0.63166136,0.52246946,3.0518084,-2.6249471,-0.33207187,1.0048443,2.9524527,-2.338707,-0.2762287,0.99456358,3.266386,9.6488276,0,0,0,26,1,22,2,0,0,25,0,14.171208,14.788796,5.309401,5.4641018,8.5592365,8.4678078,3.4047005,3.5653841,7,7,1.2986495,6,0,-0.72707224,-0.4201678,-0.0094977431,2.7563379,-0.9023667,-0.22860043,0.57062602,2.7949624,-0.52279568,-0.063380778,0.50251508,3.021626,3.5736451,2.3852301,2.3852301,5.3723097,5.3723097,-6.2045174,0,1.1062958,7.430182,0,14,14,1,0,12.719008,2.8134127,0.81919998,21.156986,4.8075442,1.4290663,5.3533239,1,0,1,1,6.69836,-7.3522801,7.6103511,1,1,14,1,4,0,1,0,0,1.111843,-1.111843,0.17707761,0.3050935,2.2085397,11.248033,4.5197463,8.458519,0,0,0,0,147.90973,88.745842,0,0,0,2.503756,0.99057299,0.90046906,0.0094269998,0.0094269998,0.099530943,0,263.09042,239.15933,2.503756,2.503756,26.434837,0,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,265.59418,0,0,0,265.59418,0,4,1,4,0,0,0.10526316,5.0191998,0,0,22.194365,0,8.8215923,7.0012131,0,0,0,313.18915,8.0415001,10.999887,0,8.8215923,18.19569,0,0,0,313.18915,12.53,0.53475124,5.4594316,2.3898702,8.2771378,265.59418,323.20728,2.503756,0,0,0,263.09042,0,2.503756,423.76498,523,48,130 O=C(OC1C(C)=C(CC=C)C(=O)C1)C1C(C)(C)C1/C=C(\C)/C,Cyclopropanecarboxylic acid 2 2-dimethyl-3-(2-methyl-1-propenyl)- 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester (1R-(1alpha(S*) 3beta))-,DougDB3DMolFile,6.6669998,28434-00-6,53.182617,0,0,2,3,2,0,0,0,48,0,2,22,17,60.401257,1.2583596,0,0,19,0,0,26,0,0,3,0,0,1.9189283,-2.4818976,-0.23993671,0.095803559,2.8994913,-2.4828126,-0.11713529,0.17655294,2.9253578,-2.2401245,0.0056885607,0.2817165,3.136744,32.255383,5,0.2173913,0,49,5,23,2,6,0.26086956,44,0,16.654337,14.232817,13.008072,13.947229,10.195613,7.8899689,7.041894,8.2244158,3,3,0.74883002,12,0,-0.78224009,-0.33981118,-0.11037621,2.7348499,-0.85617876,-0.24366534,-0.037,2.7844455,-0.51123333,-0.1341444,0.028416315,2.9720006,3.9789729,6.2291903,6.2291903,4.1530209,4.1530209,-4.343143,0,3.9522045,8.6853008,0,14,14,1,0,18.340265,6.8571429,3.4404707,15.004827,5.5529308,2.7654738,3.7873077,3,0,1,0,2.5079999,-4.57617,8.7611351,0,1,9,1,2,5,0,0,0,0.98037708,-0.98037708,0.27735391,0.30522615,151.45932,18.017035,24.267014,8.458519,0,14.708499,0,65.44252,0,0,0,0,29.637598,0,0.85786074,0.30475324,0.094995193,0.14213926,0.69524676,0.047144059,267.64441,95.080116,29.637598,44.346096,216.9104,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,311.99051,0,0,0,311.99051,0,6,1,2,0,0,0.5,4.0019999,0,13.433075,65.19297,0,8.8215923,9.5567245,0,35.286369,37.736813,198.73087,8.7209997,58.724319,0,8.8215923,16.025373,0,73.023178,13.433075,198.73087,43.369999,0.4530769,5.523562,3.3295152,8.6197844,311.99051,368.85007,27.133842,0,0,0,259.18588,25.670774,27.133842,302.414,1112,31,116 FC(F)(F)c1c(N)c([N+](=O)[O-])c(N(CC)CC)c([N+](=O)[O-])c1,Toluene-2 4-diamine N(sup 4) N(sup 4)-diethyl-3 5-dinitro-alpha alpha alpha-trifluoro-,DougDB3DMolFile,5.3930001,29091-05-2,37.307308,0,0,2,3,0,0,6,0,35,1,1,22,16,72.610558,2.0745873,0,0,11,0,3,13,0,4,4,0,0,3.2841015,-2.5797639,-0.25827053,0.10474326,2.5406284,-2.6375821,0.033500001,0.42019999,2.5833507,-2.2980869,0.099413335,0.33669999,2.8049867,21.652691,5,0.22727273,6,35,2,22,4,6,0.27272728,27,0,17.240122,11.677442,6.9915638,7.5080719,10.055966,6.1307583,3.2415638,3.8527186,0,0,1.0284312,8,0,-0.82503009,-0.41541037,-0.062992573,2.5964227,-1.334498,-0.1265,0.26019999,2.6724248,-0.50882483,-0.060586665,0.1767,2.8157718,8.1959171,7.7877469,3.5683758,2.8106563,2.8106563,-3.8317764,0,5.9789147,7.1204882,0,14,14,1,0,20.045454,7.7134986,4.3083901,14.971918,5.6746998,3.1349506,3.8618701,8,2,1,0,2.6647601,-4.3246002,6.8261056,0,1,6,1,1,5,0,0,0,1.8666828,-1.8666828,0.22497179,0.1383571,58.816898,66.672112,6.6995511,6.6995511,0,0,22.444605,0,17.742489,0,35.725906,0,67.862099,0,0.68051487,0.42924047,0.2400811,0.31948516,0.57075953,0.079404049,192.35651,121.33049,67.862099,90.306702,161.33272,22.444605,0.5,1,0,0,0,0,1,0,0,0,1,0,282.66321,0,0,0,282.66321,0,4,1,1,0,0,0.18181819,3.2616999,36.0215,14.171232,0,138.74918,3.185575,0,7.7595162,17.643185,0,122.55936,7.2843199,14.171232,44.880341,112.75385,3.185575,11.02699,50.540371,36.879158,66.652031,120.9,0.43949699,5.4594316,2.7859454,8.6974192,282.66321,300.5928,0,0,0,17.742489,197.05862,67.862099,17.742489,322.24298,914,39,110 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,5.0869999,29232-93-7,44.931862,0,0,2,3,4,0,6,0,39,0,4,19,9,72.128601,1.8494513,0,0,11,0,0,20,0,3,3,1,1,2.651917,-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 FC(F)(C(O)(C)C)C(F)F,2-Butanol 2-methyl-3 3 4 4-tetrafluoro-,DSSTox2DMolFile,2.4389999,29553-26-2,17.164345,1,1,0,0,1,0,0,0,18,1,2,10,9,31.449009,1.7471672,0,0,5,0,4,8,0,0,1,0,0,4.4038181,-2.5644877,-0.19842498,0.044248164,2.7302854,-2.6914275,0.061805494,0.42019999,2.604243,-2.4038854,0.1057,0.13055412,2.8554521,13.557656,2,0.22222222,0,17,0,9,4,2,0.22222222,17,0,8.5773506,5.5364218,3.5773504,3.5773504,4.1933756,2.5766821,1.5386752,1.5386752,0,0,1.1511253,4,0,-0.77491564,-0.35842496,-0.13409488,2.2334716,-0.91126025,-0.11760652,0.20241843,2.2071874,-0.5261758,-0.054299999,-0.048442494,2.3714185,2.4755435,5.1932015,3.6240563,1.0496786,1.0496786,-0.80462742,0,0,2.782515,0,14,14,1,0,10,2.5599999,1.9911112,9.260807,2.348577,1.8126602,2.1749718,1,1,1,0,1.89784,-1.27387,2.7545216,0,1,0,1,0,2,0,0,0,0.99517852,-0.99517852,0.38256913,0.22090453,58.816898,0,0,0,0,0,18.066347,0,0,0,47.634544,13.566921,0,0,0.77091402,0.4432168,0.098250709,0.22908595,0.5567832,0.13083525,106.45144,61.201462,13.566921,31.633268,76.883247,18.066347,0.5,1,0,0,0,0,1,0,0,0,1,0,138.08472,0,0,0,138.08472,0,2,0,0,0,0,0.40000001,1.6576999,25.385227,1.824073,16.281683,0,0,0,0,0,0,126.49249,2.72488,0,85.225677,1.824073,16.281683,0,0,0,66.652031,20.23,0.68007702,4.1699252,1.9086127,6.3722644,138.08472,132.08466,0,0,0,0,124.51779,0,13.566921,160.11,108,15,48 Clc1c(Cl)cc(OC(C(=O)OCCCCCC(C)C)C)c(Cl)c1,Propanoic acid 2-(2 4 5-trichlorophenoxy)- isooctyl ester (9CI),DougDB3DMolFile,4.2389998,32534-95-5,54.20224,0,0,2,3,2,0,6,0,46,0,2,23,19,71.04528,1.5444627,0,0,17,3,0,23,0,0,3,0,0,2.1948252,-2.7110741,-0.57659525,0.55062443,2.6498213,-2.5964992,-0.27439457,0.73275954,2.7873144,-2.4614129,-0.17904134,0.76601261,2.8993466,31.193762,9,0.39130434,6,46,1,23,7,10,0.43478259,39,0,17.405413,15.97136,11.344935,11.991199,10.807438,8.9212646,6.0836749,6.7732921,1,1,0.89615422,15,0,-0.80439287,-0.37264335,-0.018689772,2.5423355,-0.933303,-0.26196349,0.16171935,2.6453419,-0.5343082,-0.13079704,0.18122372,2.7689695,4.0278511,5.0848475,5.0848475,7.0349936,7.0349936,-6.7125573,0,4.8075414,9.4449129,0,14,14,1,0,21.043478,10.78,8.0808077,21.867462,11.222175,8.4236383,10.669586,3,0,1,1,6.77174,-7.47859,9.7328739,0,1,6,1,1,9,1,0,0,1.1258851,-1.1258851,0.26620677,0.28596336,185.28485,13.559239,8.458519,22.058474,8.458519,14.708499,0,58.816898,88.745842,0,0,0,16.070677,2.503756,0.88400269,0.29823747,0.051617388,0.11599733,0.7017625,0.064379945,318.10693,107.32027,18.574432,41.741451,252.52811,23.167019,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,359.84839,0,0,0,359.84839,0,8,0,1,0,0,0.39130434,6.1736999,10.999887,7.7454643,41.330753,20.926258,4.4107962,0,10.50182,35.286369,75.473625,222.6674,9.5826998,34.862103,10.999887,4.4107962,22.213898,0,110.75999,28.671722,217.42398,35.529999,0.42622864,5.523562,3.7035644,8.7003117,359.84839,400.0907,16.070677,0,0,0,326.56546,17.212255,16.070677,381.72699,1498,30,106 O(C)c1nc(NC(C)(C)C)nc(NCC)n1,1 3 5-Triazine-2 4-diamine N-(1 1-dimethylethyl)-N'-ethyl-6-methoxy-,DougDB3DMolFile,3.6559999,33693-04-8,36.571068,1,0,0,1,3,0,6,0,35,2,5,16,7,53.985363,1.5424389,0,0,10,0,0,19,0,5,1,0,0,2.5153475,-2.6463788,-0.12703255,0.055600803,2.5914607,-2.6620264,-0.18868993,0.123,2.6213343,-2.3813403,0.1057,0.16199519,2.8574901,27.966932,4,0.25,6,35,0,16,2,5,0.3125,29,0,12.181798,10.456996,7.7071066,7.9391575,7.4420013,5.2646732,2.2071068,2.2071068,0,0,0.79916286,8,0,-0.80775392,-0.35355437,-0.10702976,2.4037163,-0.98515707,-0.3755534,-0.037,2.4474785,-0.51841992,-0.083097585,-0.054299999,2.6534948,8.6742792,8.110939,4.4723864,0.067252703,0.067252703,-1.6887984,0,3.8271861,6.3879952,0,14,14,1,0,14.0625,6.0743804,5.2644629,10.916496,4.6288638,3.956064,3.158186,6,2,1,0,0.37599999,-3.2075601,6.1809578,0,1,6,1,1,5,0,0,0,1.1493613,-1.1493613,0.23887157,0.25834852,117.6338,20.299505,0,35.658428,31.363148,17.440542,0,0,0,0,28.41288,0,2.503756,0,0.79745358,0.1220496,0.0098840781,0.2025464,0.87795037,0.19266233,202.00461,30.916637,2.503756,51.307446,222.39543,48.803692,0.375,0.60000002,0,0,0,0,1,0,0,0,1,0,253.31206,0,0,0,253.31206,0,5,0,1,0,0,0.8125,1.5224,10.999887,86.37809,0,18.439579,0,35.383869,0,0,0,141.48802,6.39184,0,61.356476,0,4.3857732,39.819687,0,18.439579,168.68793,71.959999,0.54356444,5,2.8560424,7.7105212,253.31206,257.94992,17.047728,0,0,11.365152,173.59174,51.307446,28.41288,225.29599,452,19,76 O=[N+]([O-])c1c(N(CCC)CCC)c([N+](=O)[O-])cc(C(C)C)c1,Benzenamine 4-(1-methylethyl)-2 6-dinitro-N N-dipropyl- (9CI),DSSTox2DMolFile,5.8520002,33820-53-0,48.24424,0,0,2,3,0,0,6,0,45,0,0,22,17,71.733215,1.5940715,0,0,15,0,0,23,0,3,4,0,0,3.0954535,-2.6437697,-0.25828469,0.052857116,2.5876796,-2.6699779,0.033500001,0.16374502,2.6646883,-2.3692157,0.1057,0.33669999,2.8582664,29.635761,8,0.36363637,6,45,2,22,6,8,0.36363637,37,0,16.861443,13.535111,10.560478,11.129392,10.327805,7.5458627,5.51229,6.2019072,0,0,0.82575542,9,0,-0.82355928,-0.41828468,-0.11697014,2.7242389,-0.98111582,-0.1265,-0.018328611,2.8116989,-0.52522135,-0.054299999,0.1767,2.9540615,6.5887723,4.8680034,4.8680034,4.7643728,4.7643728,-4.8831954,0,5.7108073,8.4496059,0,14,14,1,0,20.045454,9.333333,5.2631578,15.790828,7.2628226,4.059298,5.2129993,7,0,1,0,4.8140001,-5.45507,8.3103161,1,1,6,1,1,8,0,0,0,1.2855616,-1.2855616,0.23626134,0.20089963,151.45932,80.272072,0,6.6995511,0,0,13.399102,2.2085397,0,0,0,0,67.862099,0,0.74755818,0.2176778,0.21081688,0.25244182,0.78232217,0.041624956,240.63948,70.070633,67.862099,81.2612,251.83005,13.399102,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,321.9007,0,0,0,321.9007,0,5,1,1,0,0,0.40909091,4.2528,3.1243138,14.171232,0,138.74918,3.185575,0,4.4107962,35.286369,37.736813,141.5743,8.6634798,14.171232,0,104.99433,7.5963712,8.2702427,73.023178,36.879158,133.30406,94.879997,0.43949699,5.4594316,2.9249945,8.6864061,321.9007,346.56992,0,0,0,0,254.03859,67.862099,0,309.366,968,35,104 Clc1c(Cl)ccc(N(C(=O)c2ccccc2)C(C(=O)OCC)C)c1,Alanine N-benzoyl-N-(3 4-dichlorophenyl)- ethyl ester L-,DougDB3DMolFile,5.6830001,33878-50-1,50.881481,0,0,2,3,2,0,12,0,41,0,2,24,18,68.35923,1.6672982,0,0,18,2,0,17,0,1,3,0,0,2.1381793,-2.5077045,-0.62439674,0.65212846,2.536912,-2.6356566,-0.45218644,0.76724952,2.4784729,-2.2442217,-0.42267534,0.85183638,2.8013866,25.236519,6,0.23999999,12,42,2,25,2,7,0.28,28,0,17.689871,14.843004,10.903259,12.405413,11.451596,8.212203,5.4718494,7.2339468,1,1,0.86608338,10,0,-0.80210334,-0.38582927,0.066531219,2.5490358,-0.99687296,-0.2668674,0.15561043,2.6144087,-0.51487404,-0.17747888,0.23054509,2.8360608,4.7326384,6.9288564,6.9288564,5.5459795,5.5459795,-5.988915,0,8.9098644,9.5282726,0,14,14,1,0,20.313601,9.6297579,5.25,16.828747,7.908504,4.2846141,5.5454254,4,0,1,0,4.8470001,-5.7800498,9.7095051,0,1,12,1,2,5,1,0,0,1.2798535,-1.2798535,0.22871889,0.23438141,185.28485,17.947584,0,28.758026,0,27.65803,0,0,59.163895,0,0,0,29.637598,0,0.83557004,0.25484717,0.08505553,0.16442999,0.74515283,0.079374462,291.15436,88.801491,29.637598,57.295628,259.6485,27.65803,0.5,1,0,0,0,0,1,0,0,0,1,0,348.44998,0,0,0,348.44998,0,5,0,2,0,0,0.41666666,4.5918002,3.1243138,13.004248,38.844074,20.926258,27.047791,0,7.0012131,141.14548,0,147.70607,9.5808496,58.724319,0,3.1243138,14.168756,2.7567475,141.14548,33.930508,144.94931,46.610001,0.42571631,5.643856,3.1403873,8.9211912,348.44998,403.0882,27.133842,0,0,0,291.15436,30.161787,27.133842,366.24399,1282,38,118 O(CCCNCc1cc(OC)c(OC)c(OC)c1)C,N-(3-Methoxypropyl)-3 4 5-trimethoxybenzylamine,DSSTox2DMolFile,3.2969999,34274-04-9,44.284241,0,0,1,2,5,0,6,0,42,1,6,19,14,61.132439,1.4555342,0,0,14,0,0,23,0,1,4,0,0,2.3571234,-2.5997663,-0.315725,0.13642444,2.5324388,-2.6708627,-0.17700571,0.2216384,2.5490084,-2.3371446,-0.019929983,0.3334859,2.7873149,33.467762,9,0.47368422,6,42,0,19,7,9,0.47368422,36,0,14.087576,12.116121,9.9831276,10.552042,9.2610798,6.2494016,3.0082538,3.7079082,0,0,0.78286004,12,0,-0.84535271,-0.37094566,-0.10608768,2.4799595,-1.120623,-0.26122314,-0.015692722,2.5968893,-0.5202052,-0.13773493,0.0067771277,2.7364573,6.3185544,7.6230192,7.1698637,-0.22851402,1.6664157,-2.2637882,0,3.6009429,7.3877273,0.98741937,14,5.1052008,1.0698826,2.6085768,17.052631,9.8336487,5.4791913,14.96606,8.5640497,4.7431455,6.7457933,5,1,1,0,1.48848,-1.62093,7.5260406,0,1,6,1,1,9,0,0,0,1.5400735,-1.5400735,0.11773708,0.22794588,31.616989,36.108002,67.733536,142.63371,0,0,0,2.2085397,0,0,0,5.6825762,0,10.015024,0.9469673,0.060494047,0.053032722,0.053032722,0.93950593,0,280.30078,17.906139,15.6976,15.6976,278.09225,0,0.5,1,0,0,0,0,1,0,0,0,1,0,295.99838,0,0,0,295.99838,0,6,0,1,0,0,1,2.1048999,51.010414,0,10.999887,39.365837,3.185575,141.53548,0,35.286369,18.868406,34.169861,7.4502702,10.999887,32.999664,18.01075,18.915859,0,72.594353,39.365837,141.53548,48.950001,0.48546076,5.2479277,3.3239577,8.1691427,295.99838,314.43295,10.015024,0,0,0,280.30078,0,15.6976,269.341,806,26,84 BrCC1OCCCC1,2H-Pyran 2-(bromomethyl)tetrahydro-,DSSTox2DMolFile,2.941,34723-82-5,21.746723,1,1,0,0,1,0,0,0,19,0,1,8,7,27.1471,1.4287947,0,1,6,0,0,11,0,0,1,0,0,2.1250162,-2.719178,-0.11099728,0.055976432,2.6830938,-2.6943798,0.04590353,0.55568749,2.7406585,-2.4734333,0.1057,0.5970037,2.9284561,15.231277,1,0.125,0,19,0,8,2,1,0.125,19,0,5.8199911,6.4850936,4.112884,4.112884,3.9318516,4.2296042,2.3164966,2.3164966,1,1,1.0923773,5,0,-0.80811095,-0.27420002,-0.10402357,2.2867575,-0.86884981,-0.16694655,0.16670719,2.3583155,-0.52416259,-0.091400802,0.21880445,2.5179799,1.7553656,2.3853416,2.3853416,1.4781404,1.4781404,-1.4885821,0,0,3.5064042,0,14,14,1,0,6.125,3.1111112,1.8,8.3019285,4.4141364,2.6562421,4.5807304,1,0,1,0,2.063,-1.58086,3.7548978,1,1,6,1,1,3,0,0,0,0.43348709,-0.43348709,0.32777539,0.81974769,47.425484,15.852162,30.516994,0,0,0,0,0,43.624847,0,0,0,0,2.503756,0.98210621,0.32967079,0.017893782,0.017893782,0.67032921,0,137.41949,46.128605,2.503756,2.503756,93.79464,0,0.40000001,0.66666669,0,0,0,0,1,0,0,0,1,0,139.92325,0,0,0,139.92325,0,3,1,1,0,0,1,1.9504,0,0,17.468536,39.664192,0,0,0,0,56.605217,45.954094,3.7385001,10.999887,0,0,6.4686494,0,56.605217,39.664192,45.954094,9.2299995,0.8112781,4,2.0596514,5.6422834,139.92325,153.76463,2.503756,0,0,0,137.41949,0,2.503756,179.05699,64,7,34 O=[N+]([O-])c1c(C)c(N)cc([N+](=O)[O-])c1,Benzenamine 3 5-dinitro-2-methyl- (9CI),DougDB3DMolFile,4.1199999,35572-78-2,23.49555,1,1,0,0,0,0,6,0,21,1,1,14,9,40.180809,1.9133719,0,0,7,0,0,7,0,3,4,0,0,2.6951237,-2.2712216,-0.37762174,0.30658922,2.3638878,-2.3477836,-0.1369787,0.43644676,2.4683256,-2.0213537,-0.060227383,0.53258979,2.5982351,9.5044489,2,0.14285715,6,21,2,14,1,2,0.14285715,13,0,10.878315,7.2594709,4.1547008,4.7236147,6.430428,3.6208861,2.1547005,2.8770101,0,0,0.98366088,6,0,-0.8063494,-0.42731303,0.0099871736,2.2504253,-1.3344928,-0.18553346,0.1185248,2.348279,-0.49545169,-0.10967671,0.23193608,2.4774148,6.637392,5.9845901,2.7920539,1.469826,1.469826,-2.3895819,0,5.6803889,4.8104367,0,14,14,1,0,12.071428,4.6799998,2.75,8.1589556,3.0567365,1.7493416,1.7814126,7,2,1,0,1.472,-2.8466899,4.5017815,1,1,6,1,1,2,0,0,0,1.1335119,-1.1335119,0.26045406,0.22787888,29.408449,32.772652,15.808495,0,0,13.399102,0,0,0,17.742489,0,0,67.862099,0,0.54087979,0.48366007,0.38341621,0.45912024,0.5163399,0.075704016,95.732086,85.604584,67.862099,81.2612,91.388702,13.399102,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,176.99329,0,0,0,176.99329,0,4,1,1,0,0,0,1.39362,32.897186,14.171232,0,101.87002,3.185575,0,0,35.286369,0,41.596256,4.8900199,14.171232,0,101.87002,3.185575,8.2702427,68.183556,0,33.326015,117.66,0.59167278,4.8073549,2.4958985,7.3422608,176.99329,193.25156,0,0,0,17.742489,91.388702,67.862099,17.742489,197.14999,286,21,68 Nc1ccc(CCCCCCCCCC)cc1,4-Decylaniline,DSSTox2DMolFile,6.5689998,37529-30-9,47.263412,0,0,1,2,0,0,6,0,44,1,1,17,16,47.833027,1.0871143,0,0,16,0,0,27,0,1,0,0,0,1.8123633,-2.7183332,-0.42444062,0.50837725,2.6481442,-2.5506821,-0.31771994,0.62302035,2.818099,-2.464375,-0.30115134,0.64006507,2.9040086,28.856588,9,0.52941179,6,44,0,17,10,9,0.52941179,38,0,12.347089,11.250712,10.673362,11.347089,8.3256989,7.1707025,6.8820271,7.7483482,0,0,0.67315596,14,0,-0.81358862,-0.320135,0.042100713,2.5841687,-1.3342857,-0.20304999,0.12770256,2.732919,-0.53371692,-0.16528155,0.12919801,2.8212168,0.99345338,4.0181656,1.4144043,6.2930493,6.2930493,-6.0768647,0,3.3093889,7.536963,0,14,14,1,0,15.058824,9.9722996,7.8400002,12.579118,8.229661,6.4076314,6.0895224,1,2,1,0,5.5430002,-6.21666,7.6361465,1,1,6,1,1,9,1,0,0,0.12890191,-0.12890191,0.54315627,0.7788738,203.3019,6.6995511,0,0,0,0,0,110.65946,0,17.742489,0,0,0,0,1,0.19714847,0,0,0.80285156,0,261.56946,51.56802,0,0,210.00143,0,0.5,1,0,0,0,0,1,0,0,0,1,0,261.56946,0,0,0,261.56946,0,7,0,1,0,0,1,4.9519701,32.897186,0,0,0,3.185575,18.868406,0,70.572739,150.94725,36.082764,7.7168398,0,0,0,3.185575,2.7567475,273.28558,0,33.326015,26.02,0.52255934,5.0874629,3.5597184,7.7867751,261.56946,306.29306,0,0,0,17.742489,243.82697,0,17.742489,233.399,722,17,72 Clc1c(-c2c(Cl)cccc2)cc(Cl)cc1,1 1'-Biphenyl 2 2' 5-trichloro-,DougDB3DMolFile,6.882,37680-65-2,32.327553,0,0,1,1,0,0,12,0,22,0,0,15,15,30.681574,1.394617,0,0,12,3,0,7,0,0,0,0,0,2.0171747,-2.2213161,-0.66597855,0.67507261,2.2079947,-1.9955908,-0.45696375,0.9410727,2.451566,-1.8726586,-0.42904598,0.96150088,2.565866,8.9124489,1,0.0625,12,23,0,16,1,1,0.0625,11,0,10.836499,9.9431324,6.5414519,7.8364987,7.1815405,5.5162244,3.8153841,5.4494896,0,0,0.92413121,7,0,-0.74171937,-0.40531966,0.06160688,2.1960661,-0.54069072,-0.22138195,0.37486193,2.4403944,-0.39904758,-0.18158671,0.37656727,2.5425413,0.78034282,1.7523938,1.7523938,5.6364818,5.6364818,-5.3253436,0,6.9865947,6.4157848,0,14,14,1,0,11.484375,4.8884296,2.5714285,11.027713,4.679646,2.4554458,3.4403863,0,0,1,1,5.6750002,-6.0141301,6.6007972,0,1,12,1,2,1,1,0,0,0.24673201,-0.24673201,0.23395763,0.33333516,115.07654,13.559239,0,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.40824905,0,0,0.59175092,0,217.38162,88.745842,0,0,128.63579,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,217.38162,0,0,0,217.38162,0,4,0,2,0,0,0,5.3137999,0,0,0,0,0,0,10.50182,129.87344,0,117.44593,6.6908002,0,0,0,10.50182,6.37115,123.50229,0,117.44593,0,0.59002918,5,2.6208839,7.5350537,217.38162,271.05566,0,0,0,0,217.38162,0,0,257.547,346,22,76 Brc1cc(Cl)c(OP(SCCC)(=O)OCC)cc1,Phosphorothioic acid O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester,DSSTox2DMolFile,6.645,41198-08-7,43.527897,0,0,2,3,3,0,6,0,33,0,3,18,13,65.053009,1.9713033,0,1,11,1,0,15,0,0,3,1,1,2.5423126,-2.5099597,-0.537292,0.46655652,2.5440211,-2.4329135,-0.31759393,0.75329351,2.7424161,-2.248709,-0.17856626,0.7999751,2.8699684,30.378105,7,0.3888889,6,33,0,18,7,7,0.3888889,27,0,13.596012,14.242356,7.3533711,7.9746914,8.5041494,9.8463345,3.6522474,4.3805399,1,1,1.0823247,10,0,-0.7743634,-0.38078013,-0.064393587,2.3283031,-1.2936081,-0.20513231,0.23626956,2.5333924,-0.52015656,-0.11497001,0.28176841,2.6414309,4.6177411,4.9401999,4.9401999,4.57303,4.57303,-5.1510196,1.316067,3.561707,8.0631847,0,14,14,1,0,16.055555,7.5555553,5.2674899,20.596449,9.8351803,6.930871,11.253877,3,0,1,0,4.7800002,-5.0981302,8.4290466,0,1,6,1,1,7,1,0,0,0.91332054,-0.91332054,0.3880516,0.33180434,124.30309,34.362862,39.843029,0,0,0,15.590208,43.624847,29.581947,0,0,15.729136,4.6659718,4.6659718,0.86986053,0.31459102,0.080229588,0.13013949,0.68540895,0.049909897,271.71576,98.267876,25.061081,40.651287,214.09918,15.590208,0.5,1,0,0,0,0,1,0,0,0,1,0,312.36707,0,0,0,312.36707,0,5,0,1,0,0,0.3888889,4.6989002,29.355396,0,6.9216304,38.159824,0,3.0551045,3.5006065,52.929554,18.868406,198.22258,8.1076002,29.355396,6.9216304,3.0551045,8.7440348,0,71.797958,38.159824,192.97916,35.529999,0.50325835,5.1699252,3.045084,8.0515223,312.36707,331.2453,25.061081,0,0,0,250.33118,36.9748,25.061081,373.63501,633,24,84 Clc1cc([N+](=O)[O-])c(C(=O)OC)cc1,Methyl 4-chloro-2-nitrobenzoate,DSSTox2DMolFile,3.895,42087-80-9,24.568758,1,1,0,0,1,0,6,0,20,0,1,14,9,38.928787,1.9464394,0,0,8,1,0,6,0,1,4,0,0,2.6533549,-2.1914556,-0.46850947,0.4912138,2.3024695,-2.2540014,-0.22428462,0.70184195,2.360703,-1.9557506,-0.19716005,0.76007032,2.5382967,11.109242,2,0.14285715,6,20,2,14,1,3,0.21428572,12,0,10.715178,7.9461508,4.7320509,5.4307213,6.5577493,3.9602323,1.9880339,2.7996597,0,0,0.98971581,7,0,-0.74546766,-0.41827124,0.0087140929,2.1402905,-0.83216947,-0.19125582,0.19252993,2.2231252,-0.49201855,-0.12684935,0.27496701,2.3881915,5.4176402,4.0384121,4.0384121,2.8151462,2.8151462,-3.2277982,0,5.6431575,5.000587,0,14,14,1,0,12.071428,5.1855955,2.994329,9.6347446,4.0605497,2.3105428,2.7944546,5,0,1,0,2.4089999,-3.2911301,4.9607897,1,1,6,1,1,2,0,0,0,1.1527253,-1.1527253,0.26182938,0.25605291,31.616989,24.356276,2.2085397,35.658428,0,6.6995511,14.708499,0,29.581947,0,0,0,50.001724,0,0.63348019,0.4084734,0.25664026,0.36651984,0.59152657,0.10987956,123.42218,79.583672,50.001724,71.409775,115.24828,21.408051,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,194.83195,0,0,0,194.83195,0,4,1,1,0,0,0.14285715,2.0348001,0,14.83108,10.999887,50.935009,27.047791,35.383869,3.5006065,52.929554,0,41.905392,4.9445901,41.94772,0,50.935009,6.6861815,2.7567475,52.929554,7.7454643,74.532509,72.120003,0.59167278,4.8073549,2.5470977,7.3400884,194.83195,211.72137,13.566921,0,0,0,130.12173,51.143303,13.566921,215.592,291,20,66 O=[N+]([O-])c1c(C=O)cc(O)cc1,Benzaldehyde 5-hydroxy-2-nitro-,DSSTox2DMolFile,3.6010001,42454-06-8,19.961966,1,1,0,0,2,0,6,0,17,1,3,12,7,30.225744,1.7779849,0,0,7,0,0,5,0,1,4,0,0,2.5443857,-2.1403835,-0.6227774,0.67548746,2.2631667,-2.0741158,-0.51627386,0.71204674,2.3736346,-1.8828101,-0.4308463,0.85741889,2.5081339,7.6800351,2,0.16666667,6,17,2,12,0,2,0.16666667,9,0,9.1378279,5.9285731,3.809401,4.5604777,5.6470656,3.0747733,2.0267091,2.8745749,0,0,0.94946724,6,0,-0.76331532,-0.44858366,0.11948359,2.0814493,-0.80991817,-0.27409273,0.14514734,2.1905649,-0.49114278,-0.20835626,0.28974122,2.3291223,5.2277308,5.3143373,3.2790308,1.5423627,1.4944783,-2.0046802,0,5.3540525,4.1027575,-0.24079375,7.4987144,14,1.736711,0.16423254,10.083333,4.296875,2.4930749,6.7430162,2.7548637,1.5457405,1.5480075,5,1,1,0,1.495,-1.81927,3.9656386,1,1,6,1,1,2,0,0,0,0.98946577,-0.98946577,0.29428214,0.2859371,31.616989,19.836529,10.667059,0,22.058474,6.6995511,0,0,0,0,13.566921,0,47.497971,0,0.49812925,0.4018921,0.31260285,0.50187075,0.59810787,0.1892679,75.6875,61.064888,47.497971,76.255997,90.878601,28.758026,0.5,1,0,0,0,0,1,0,0,0,1,0,151.9435,0,0,0,151.9435,0,3,1,1,0,0,0,1.1129,25.385227,7.0856161,20.14522,50.935009,27.047791,0,0,52.929554,0,8.0001755,4.0148702,30.947832,25.385227,50.935009,8.4290028,2.7567475,52.929554,0,20.14522,83.120003,0.65002245,4.5849624,2.3962615,6.8791814,151.9435,170.70625,13.566921,0,0,0,68.820129,55.989521,27.133842,167.12,191,16,56 ClCC(=O)N(C(COC)C)c1c(CC)cccc1C,Acetamide 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-,DSSTox2DMolFile,4.539,51218-45-2,45.953445,0,0,1,2,2,0,6,0,41,0,2,19,15,60.948776,1.4865556,0,0,15,1,0,22,0,1,2,0,0,2.9269798,-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 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,8.1370001,51630-58-1,64.355446,0,0,2,3,2,0,18,0,52,0,2,30,24,77.464081,1.4896938,0,0,25,1,0,22,0,1,3,0,0,1.5429199,-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 S(CCCCSCC)CC,1 4-bis(ethylthio)butane,DSSTox2DMolFile,4.4689999,54576-32-8,31.882275,0,0,1,2,0,0,0,0,28,0,0,10,10,33.547287,1.1981174,0,0,8,0,0,18,0,0,0,0,2,2.6476049,-2.6159737,-0.061535135,0.037626587,2.5631905,-2.5274503,0.123,0.37366086,2.6788323,-2.3305755,0.1057,0.42440578,2.874665,24.237726,7,0.77777779,0,27,0,9,9,7,0.77777779,27,0,7.6568542,8.6921301,6.2426405,6.2426405,4.9142137,6.378315,2.9142137,2.9142137,0,0,0.79719394,9,0,-0.78330106,-0.26631066,-0.12237341,2.2566745,-0.77060211,-0.037,0.16714786,2.393158,-0.52295017,-0.054299999,0.21766925,2.5467396,2.7989941,1.3069023,1.3069023,2.3142414,2.3142414,-2.4979846,0,0,5.1073632,0,14,14,1,0,10,9,9.1428576,13.580247,12.65625,13.224489,17.1875,0,0,1,0,3.3080001,-2.6322601,5.3390465,0,1,0,1,0,7,0,0,0,0.28050262,-0.28050262,0.20528787,0.5,90.433891,71.138222,0,0,0,0,0,0,0,39.521236,0,0,0,0,1,0.19653179,0,0,0.80346823,0,201.09335,39.521236,0,0,161.57211,0,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,201.09335,0,0,0,201.09335,0,5,0,0,0,0,0,3.2728,0,0,0,68.934258,0,0,0,0,37.736813,131.09111,5.5233998,0,0,0,0,0,37.736813,68.934258,131.09111,0,0.68007702,4.1699252,2.9572949,6.2278051,201.09335,200.97995,0,0,0,0,201.09335,0,0,178.364,165,7,34 O=C(N)c1ccc(C(C)(C)C)cc1,Benzamide 4-(1 1-dimethylethyl)-,DSSTox2DMolFile,3.7449999,56108-12-4,31.263895,1,1,0,0,1,0,6,0,28,1,2,13,10,37.94883,1.3553154,0,0,11,0,0,15,0,1,1,0,0,2.4191444,-2.631212,-0.40340942,0.42930916,2.5769405,-2.5383432,-0.33048961,0.49979663,2.6787298,-2.369065,-0.23048025,0.59989452,2.8453255,16.696104,1,0.07692308,6,28,1,13,2,2,0.15384616,21,0,10.060478,8.2950001,7.309401,8.0604782,5.9097023,4.3141665,3.8213673,4.7550015,0,0,0.734483,7,0,-0.81708127,-0.36422142,-0.0011172664,2.416851,-1.3703405,-0.26386139,0.054200001,2.5244901,-0.52147621,-0.16953485,0.095722154,2.6846497,1.9813339,6.6336365,2.0826454,3.0097783,3.0097783,-3.27579,0,4.2678924,5.4040003,0,14,14,1,0,11.076923,4.0221605,3,8.0346708,2.8308084,2.0576172,1.7495857,2,2,1,0,2.348,-3.65658,5.3877335,0,1,6,1,1,2,0,0,0,0.39715758,-0.39715758,0.74719322,0.66380781,119.84234,2.2085397,0,0,0,12.949531,0,33.825527,0,17.742489,0,0,13.566921,0,0.8675074,0.32545444,0.067788728,0.1324926,0.67454553,0.064703867,173.6189,65.134941,13.566921,26.516451,135.00041,12.949531,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,200.13535,0,0,0,200.13535,0,4,0,1,0,0,0.84615386,2.0829999,32.897186,5.2587838,0,0,30.233366,0,0,70.572739,0,99.978043,5.3659902,23.862217,0,0,6.37115,32.897186,70.572739,5.2587838,99.978043,43.09,0.6193822,4.7004399,2.6449926,7.0727215,200.13535,220.73621,13.566921,0,0,17.742489,155.8764,12.949531,31.30941,177.24699,252,17,64 O=[N+]([O-])c1c(N)c(C)c([N+](=O)[O-])cc1,Benzenamine 3 6-dinitro-2-methyl- (9CI),DougDB3DMolFile,5.3720002,56207-39-7,23.49555,1,1,0,0,0,0,6,0,21,1,1,14,9,40.180809,1.9133719,0,0,7,0,0,7,0,3,4,0,0,2.6734331,-2.2620347,-0.40801314,0.45138684,2.3694754,-2.3481805,-0.18673985,0.57220268,2.47348,-2.0233409,-0.12246793,0.66396308,2.6023118,9.5044489,2,0.14285715,6,21,2,14,1,2,0.14285715,13,0,10.878315,7.2594709,4.1547008,4.7236147,6.4472647,3.626869,2.1606836,2.8938468,0,0,0.98366088,7,0,-0.78975564,-0.42582226,0.036119822,2.2560415,-1.3344586,-0.1817051,0.14438276,2.3531189,-0.49508068,-0.11619473,0.24687321,2.4825332,6.5719733,6.4240789,2.6352355,1.3837444,1.3837444,-2.3478887,0,5.6980085,4.8128023,0,14,14,1,0,12.071428,4.6799998,2.5344,8.1589556,3.0567365,1.6121932,1.7814126,7,2,1,0,1.396,-2.8466899,4.5055199,1,1,6,1,1,2,0,0,0,1.1272733,-1.1272733,0.26686555,0.22914192,29.408449,41.881596,6.6995511,0,0,6.6995511,6.6995511,0,17.742489,0,0,0,67.862099,0,0.54087979,0.48366007,0.38341621,0.45912024,0.5163399,0.075704016,95.732086,85.604584,67.862099,81.2612,91.388702,13.399102,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,176.99329,0,0,0,176.99329,0,4,0,1,0,0,0,1.39362,32.897186,14.171232,0,101.87002,3.185575,0,0,35.286369,0,41.596256,4.8900199,14.171232,0,101.87002,3.185575,8.2702427,68.183556,0,33.326015,117.66,0.59167278,4.8073549,2.5799155,7.3280768,176.99329,193.25156,0,0,0,17.742489,91.388702,67.862099,17.742489,197.14999,289,22,68 ClC(Cl)(Cl)CC1(c2cc(Cl)cc(Cl)c2)OC1,Oxirane 2-(3 5-dichlorophenyl)-2-(2 2 2-trichloroethyl)-,DSSTox2DMolFile,5.3850002,58138-08-2,33.969551,0,0,2,2,1,0,6,0,23,0,1,16,14,39.56152,1.7200661,0,0,10,5,0,7,0,0,1,0,0,2.0159721,-2.411406,-0.63896477,0.58332592,2.7542939,-2.3553908,-0.29447225,0.85902691,2.8047726,-2.1919236,-0.29014182,0.86145324,2.9787061,11.668449,2,0.11764706,6,24,0,17,4,3,0.17647059,18,0,11.974691,11.72398,5.6462646,6.2675848,7.3070788,6.370244,3.042711,3.798825,1,1,1.1093839,7,0,-0.72274381,-0.40049624,0.01290419,2.338748,-0.75453621,-0.14568572,0.49912128,2.4954498,-0.48893574,-0.080229253,0.42341253,2.6173062,2.7223744,2.8250117,2.8250117,4.9473124,4.9473124,-5.0690565,0,3.5085711,6.5388584,0,14,14,1,0,12.456747,4.0329218,2.6514049,16.483997,5.4371505,3.6245778,5.6016235,1,0,1,1,5.0760798,-5.7280302,6.8017735,1,1,9,1,2,2,1,0,0,0.76130229,-0.76130229,0.26368409,0.45847645,49.634022,24.847988,0,22.058474,0,0,0,0,147.90973,0,0,0,0,2.503756,0.98986143,0.60907501,0.010138554,0.010138554,0.39092502,0,244.45023,150.4135,2.503756,2.503756,96.540482,0,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,246.95398,0,0,0,246.95398,0,4,1,2,0,0,0,5.2907,0,0,10.999887,20.926258,3.185575,0,7.0012131,52.929554,18.868406,195.74323,6.9116001,10.999887,0,0,10.186788,0,71.797958,20.926258,195.74323,12.53,0.56510133,5.0874629,2.7206233,7.7171469,246.95398,282.47568,2.503756,0,0,0,244.45023,0,2.503756,320.42999,422,21,88 OC(C#C)C,3-Butyn-2-ol,DSSTox2DMolFile,3.777,65337-13-5,11.842758,1,1,0,0,1,0,0,0,11,1,2,5,4,14.543973,1.3221793,0,0,4,0,0,6,0,0,1,0,0,2.6395078,-2.3513536,-0.44434336,0.50616217,2.352241,-2.3984375,-0.49530771,0.41229954,2.3401196,-2.1286807,-0.32349935,0.64726949,2.569787,6.5592418,0,0,0,10,0,4,2,1,0.25,9,1,4.2844572,3.1019142,2.6547005,3.284457,2.2700555,1.4128994,1.1547005,1.6927054,1,1,0.71809322,3,0,-0.77651078,-0.31363702,0.075605631,1.6923742,-0.87899345,-0.33192426,-0.016993036,1.6910636,-0.51279861,-0.17833704,0.16667898,1.9172132,1.2717719,3.4302511,2.038564,0.37740228,0.37740228,-0.23070034,0,1.0986122,1.9753203,0,14,14,1,0,5,2.25,4,3.6119759,1.458176,2.165904,1.0533793,1,1,1,0,0.36399999,-0.63385999,2.0954719,0,1,0,1,0,1,0,0,0,0.26606283,-0.26606283,0.81129485,0.78476387,0,29.408449,0,0,8.458519,0,0,45.216946,0,0,0,13.566921,0,0,0.77211326,0.60820854,0.14037044,0.22788671,0.39179143,0.087516256,74.625397,58.783867,13.566921,22.02544,37.86697,8.458519,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,96.650833,0,0,0,96.650833,0,2,0,0,0,0,1,0.00040799999,25.385227,0,6.4686494,17.030573,31.488184,0,0,0,0,33.326015,2.0513799,0,25.385227,0,23.499224,0,0,31.488184,33.326015,20.23,0.90438145,3,1.5219281,4.1971598,96.650833,89.184799,0,0,0,0,83.083916,0,13.566921,70.090996,18,2,16 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,9.2609997,66230-04-4,64.355446,0,0,2,3,2,0,18,0,52,0,2,30,24,77.464081,1.4896938,0,0,25,1,0,22,0,1,3,0,0,1.5429199,-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 FC(F)(F)c1c(C(=O)Nc2cc(OC(C)C)ccc2)cccc1,Benzamide N-(3-(1-methylethoxy)phenyl)-2-(trifluoromethyl)-,DSSTox2DMolFile,4.8280001,66332-96-5,44.963688,0,0,2,3,2,0,12,0,39,1,3,23,19,65.888931,1.6894598,0,0,17,0,3,16,0,1,2,0,0,1.9077928,-2.5097368,-0.54485613,0.60859156,2.4783688,-2.5089848,-0.44448051,0.70088923,2.5200939,-2.2717266,-0.41250598,0.74539435,2.7154779,24.634312,4,0.16666667,12,40,1,24,2,6,0.25,27,0,17.03517,12.646543,10.196153,11.620955,10.769876,7.0143151,5.3034182,7.0595322,0,0,0.86434692,11,0,-0.8093577,-0.34752908,0.065048143,2.4381793,-0.99315566,-0.26886523,0.20046005,2.5590043,-0.52177644,-0.18967372,0.16606729,2.7144668,3.7212956,7.3836312,4.6686277,4.4904304,4.4904304,-4.7909713,0,7.7266288,8.2159901,0,14,14,1,0,19.326389,8.3927336,5.7856674,14.143347,6.0475864,4.1201992,3.7188311,3,1,1,1,4.58776,-5.11622,8.2646046,0,1,12,1,2,4,1,0,0,1.3034608,-1.3034608,0.32124329,0.25534287,169.47636,19.57515,8.458519,0,0,12.949531,9.0455017,15.808495,0,0,35.725906,5.6825762,13.566921,2.503756,0.85058272,0.25030559,0.074295744,0.14941727,0.74969441,0.075121514,249.04443,73.287651,21.753254,43.748287,219.50507,21.995033,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,292.79272,0,0,0,292.79272,0,6,0,2,0,0,0.9130435,5.0563998,10.999887,23.269535,6.4686494,0,30.233366,0,7.7595162,141.14548,0,119.53255,8.17202,23.862217,55.880226,7.7595162,18.083227,20.767498,141.14548,5.2587838,66.652031,38.330002,0.43892586,5.5849624,3.3424048,8.7510242,292.79272,355.39664,16.070677,0,0,5.6825762,258.08994,12.949531,21.753254,323.314,1252,33,116 Clc1cc2oc(Oc3ccc(OC(C(=O)OCC)C)cc3)nc2cc1,Propanoic acid 2-(4-((6-chloro-2-benzoxazolyl)oxy)phenoxy)- ethyl ester (+-)-,DSSTox2DMolFile,4.7059999,66441-23-4,49.638687,0,0,2,3,3,0,15,0,41,0,3,25,16,68.991341,1.6827157,0,0,18,1,0,16,0,1,5,0,0,1.359516,-2.4415221,-0.63717544,0.60917127,2.4918177,-2.5438023,-0.52511734,0.74434823,2.4501274,-2.2177861,-0.41689444,0.83624142,2.7052798,27.853312,6,0.22222222,16,43,1,27,2,7,0.25925925,26,0,17.81119,14.448257,10.825909,12.275657,12.046045,8.0999403,5.1325331,6.7171102,1,1,0.86729509,16,0,-0.77299803,-0.42455751,0.032076515,2.3844781,-0.93331337,-0.29703116,0.13874955,2.5194597,-0.51570117,-0.21087448,0.18636803,2.6520247,6.4511595,7.0440702,7.0440702,4.4372954,4.4372954,-5.4713745,0,9.3007584,9.3664961,0,14,14,1,0,19.753086,9.2739229,5.489603,15.885503,7.386054,4.3403511,4.6932473,6,0,1,0,4.2367401,-6.2466002,9.4496555,0,1,16,1,3,6,1,0,0,1.8284882,-1.8284882,0.19125234,0.22785208,153.66786,28.78676,15.158071,30.516994,8.458519,14.708499,19.199511,0,29.581947,0,5.6825762,0,18.574432,5.0075121,0.7997573,0.17867853,0.07160306,0.20024271,0.82132149,0.12863965,263.39423,58.84647,23.581945,65.948471,270.49622,42.366531,0.5,1,0,0,0,0,1,0,0,0,1,0,329.34268,0,0,0,329.34268,0,8,0,3,0,0,0.40000001,4.6039,21.999775,24.530994,41.330753,20.926258,0,9.5073462,3.5006065,130.48264,0,123.36538,9.2257996,44.36945,38.785305,0,27.533958,6.9803472,123.50229,28.671722,105.80067,70.790001,0.42433795,5.7548876,3.7327437,8.9387331,329.34268,398.54141,21.753254,0,0,0,257.71164,49.877796,21.753254,361.78101,1795,35,128 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,8.6040001,68359-37-5,59.145275,0,0,2,3,2,0,12,0,47,0,2,29,22,81.144646,1.7264818,0,0,22,2,1,18,0,1,3,0,0,1.5476822,-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 S(=O)(=O)([O-])c1c[n+](Cc2ccccc2)ccc1,1-(Benzyl)-3-sulphonatopyridinium,DSSTox2DMolFile,2.0150001,69723-94-0,34.860722,1,1,0,0,0,3,12,1,28,0,0,17,12,48.777752,1.7420626,0,0,12,0,0,11,0,1,3,0,1,1.8141458,-2.3440084,-0.53105819,0.69343513,2.4217324,-2.5216336,-0.50383037,0.73992717,2.4060926,-2.1138539,-0.45114845,0.78760815,2.6558957,21.439278,3,0.16666667,12,29,0,18,2,3,0.16666667,17,0,12.303119,9.799963,6.9032593,8.2257681,8.0546618,6.4532518,3.5082538,5.0412416,0,0,0.86680794,9,0,-0.91495323,-0.43828073,0.079756387,2.3993425,-1.4309967,-0.40872818,0.15068173,2.4128869,-0.55558211,-0.20462599,0.17521204,2.6173053,5.8978825,9.3162451,9.3162451,1.665854,1.665854,-2.8985319,1.7625194,6.06741,6.6019349,0,14,14,1,0,13.432098,5.7600002,4,10.894935,4.6061263,3.1626389,2.9519675,4,0,1,0,2.1930001,-1.88585,6.6715546,0,1,12,1,2,3,0,0,0,1.6494534,-1.6494534,0.23966515,0.27912745,31.616989,18.017035,15.808495,0,0,20.299505,44.783615,47.425484,0,11.512783,0,0,0,48.024784,0.5237335,0.45039219,0.20221925,0.4762665,0.54960781,0.27404723,124.38078,106.96305,48.024784,113.1079,130.52563,65.083122,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,237.48869,0,0,0,237.48869,0,5,0,2,0,0,0.58823532,1.1928999,1.8990928,72.25753,8.0966997,0,3.185575,1.5507339,0,157.931,0,18.439579,6.0349202,74.156624,0,1.5507339,3.185575,0,176.37057,0,8.0966997,55.09,0.54234898,5.1699252,3.0162258,7.861352,237.48869,274.80368,48.024784,48.024784,0,0,177.95113,11.512783,48.024784,249.28999,544,22,86 O=Cc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1,3-(4-(tert-Butyl)phenoxy)benzaldehyde,DSSTox2DMolFile,5.842,69770-23-6,43.526276,0,0,1,2,1,0,12,0,37,0,1,19,16,46.204258,1.2487637,0,0,17,0,0,18,0,0,2,0,0,1.741603,-2.6310048,-0.572694,0.61785376,2.576818,-2.5351636,-0.47254315,0.71237034,2.6807463,-2.3690491,-0.43273112,0.77207762,2.8447778,22.551725,3,0.15000001,12,38,1,20,2,4,0.2,25,0,13.880469,11.512649,10.696153,12.173362,8.9865131,6.3253603,5.6814094,7.4629097,0,0,0.7273618,11,0,-0.79246801,-0.36228913,0.018267365,2.4836078,-0.77327263,-0.26386139,0.14088215,2.6389124,-0.52147883,-0.19594054,0.1705586,2.7597232,2.3689013,4.5677524,4.5677524,5.4435449,5.4435449,-4.8887644,0,7.3959088,7.7191586,0,14,14,1,0,15.39,6.6352043,4.5,11.162408,4.718883,3.1513917,2.772321,2,0,1,0,4.9790001,-5.1932802,7.7650385,0,1,12,1,2,4,1,0,0,0.61711413,-0.61711413,0.37953493,0.4971289,185.28485,16.917038,0,0,22.058474,0,0,33.825527,0,0,0,0,13.566921,2.503756,0.86092198,0.18199894,0.058618609,0.13907801,0.81800103,0.080459401,236.02742,49.896206,16.070677,38.12915,224.26038,22.058474,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,274.15659,0,0,0,274.15659,0,6,1,2,0,0,0.57894737,4.5889001,10.999887,0,20.14522,0,30.233366,0,0,141.14548,0,110.4649,7.7045498,23.862217,10.999887,0,16.858006,0,141.14548,0,120.12327,26.299999,0.5023343,5.321928,3.279573,8.1599054,274.15659,324.7146,13.566921,0,0,0,236.02742,24.562231,13.566921,254.32899,784,26,96 FC(F)Oc1ccc(C(C(=O)OC(C#N)c2cc(Oc3ccccc3)ccc2)C(C)C)cc1,Benzeneacetic acid 4-(difluoromethoxy)-alpha-(1-methylethyl)- cyano(3-phenoxyphenyl)methyl ester,DSSTox2DMolFile,8.9759998,70124-77-5,66.518242,0,0,2,3,3,0,18,0,56,0,3,33,26,88.958519,1.588545,0,0,26,0,2,23,0,1,4,0,0,1.5240753,-2.6116405,-0.59815818,0.62038529,2.6199491,-2.5447023,-0.50956434,0.71429849,2.6921372,-2.3726547,-0.43617252,0.77723074,2.8608572,34.91576,9,0.25714287,18,58,1,35,3,11,0.31428573,38,1,23.794317,18.151091,15.314955,17.672998,15.867413,10.34822,8.1961527,10.978765,2,2,0.81294733,18,0,-0.78168845,-0.38217413,0.069438398,2.6729095,-0.87527877,-0.2791422,0.16377783,2.7850544,-0.52837259,-0.21003301,0.18638691,2.9285884,6.0623484,8.9215689,8.9215689,6.9457636,6.9457636,-7.3332419,0,11.796028,12.152908,0,14,14,1,0,27.585306,13.921231,8.5612364,20.099257,10.035551,6.1237435,6.1123371,5,0,1,1,6.7189202,-7.12252,12.35789,0,1,18,0,3,10,2,0,0,1.6709642,-1.6709642,0.27184635,0.18360364,221.31892,25.375559,22.508045,0,8.458519,14.708499,22.083132,49.634022,0,0,41.559761,0,18.574432,2.503756,0.84456408,0.26310167,0.049395293,0.15543592,0.7368983,0.10604063,360.3963,112.27197,21.07819,66.328339,314.45267,45.250149,0.5,1,0,0,0,0,1,0,0,0,1,0,426.72464,0,0,0,426.72464,0,9,0,3,0,0,0.54545456,6.723484,21.999775,7.7454643,53.201641,47.661102,10.781946,0,4.4107962,229.36139,6.4686494,112.30254,11.8168,34.862103,82.979355,4.4107962,67.922165,0,229.36139,7.7454643,66.652031,68.550003,0.3442024,6.129283,3.8800247,9.7881117,426.72464,526.8299,33.813168,0,0,0,352.89597,40.015518,33.813168,451.46899,3560,49,164 O=[N+]([O-])c1c(N)c([N+](=O)[O-])ccc1C,Benzenamine 2 6-dinitro-3-methyl- (9CI),DougDB3DMolFile,4.2080002,70343-06-5,23.49555,1,1,0,0,0,0,6,0,21,1,1,14,9,40.180809,1.9133719,0,0,7,0,0,7,0,3,4,0,0,2.7536602,-2.2488401,-0.38719374,0.43638024,2.3719757,-2.3351388,-0.17944247,0.55192453,2.4703767,-2.0170226,-0.11525507,0.64916837,2.5943,9.5044489,2,0.14285715,6,21,2,14,1,2,0.14285715,13,0,10.878315,7.2594709,4.1547008,4.7236147,6.4472647,3.626869,2.1606836,2.8938468,0,0,0.98366088,6,0,-0.77741128,-0.41828012,0.034346242,2.257519,-1.3342577,-0.15623139,0.14154413,2.3512237,-0.49544784,-0.11488934,0.25100958,2.479233,6.4468904,6.5432882,2.1466901,1.4035249,1.4035249,-2.370399,0,5.7103262,4.8144565,0,14,14,1,0,12.071428,4.6799998,2.5344,8.1589556,3.0567365,1.6121932,1.7814126,7,2,1,0,1.396,-2.8466899,4.5055199,1,1,6,1,1,2,0,0,0,1.1206841,-1.1206841,0.27374828,0.23046285,47.425484,23.864563,0,0,6.6995511,0,13.399102,0,17.742489,0,0,0,67.862099,0,0.50302774,0.48366007,0.38341621,0.49697223,0.5163399,0.11355602,89.032539,85.604584,67.862099,87.960747,91.388702,20.098654,0.5,1,0,0,0,0,1,0,0,0,1,0,176.99329,0,0,0,176.99329,0,3,1,1,0,0,0,1.39362,32.897186,14.171232,0,101.87002,3.185575,0,0,35.286369,0,41.596256,4.8900199,14.171232,0,101.87002,3.185575,8.2702427,68.183556,0,33.326015,117.66,0.59167278,4.8073549,2.4602487,7.347405,176.99329,193.25156,0,0,0,17.742489,91.388702,67.862099,17.742489,197.14999,281,22,68 Clc1c(C)c(NC=O)ccc1,N-(3-chloro-2-methylphenyl)formamide,DSSTox2DMolFile,3.5610001,71862-02-7,23.496344,1,1,0,0,1,0,6,0,19,1,2,11,8,32.710621,1.7216117,0,0,8,1,0,8,0,1,1,0,0,2.4165351,-2.3152845,-0.53027141,0.58884758,2.2723956,-2.2700779,-0.40254778,0.70926976,2.4448121,-1.998385,-0.37403402,0.75459534,2.6018431,10.783656,1,0.090909094,6,19,1,11,1,2,0.18181819,12,0,8.2675848,6.8515429,4.809401,5.5604777,5.2532187,3.585341,2.2440169,3.0605135,0,0,0.86569381,6,0,-0.81485856,-0.34906888,0.054994952,2.0996673,-0.9976449,-0.22160804,0.19684108,2.271492,-0.4785853,-0.17236939,0.24203238,2.4167054,2.1129062,4.9519939,2.2675686,2.3228738,2.3228738,-2.4585717,0,4.5044937,4.4772372,0,14,14,1,0,9.090909,4.1326532,2.2145329,7.1481891,3.162714,1.6540244,2.0552435,2,1,1,0,2.0599999,-2.37801,4.6003251,0,1,6,1,1,1,0,0,0,0.54642045,-0.54642045,0.61724168,0.4755733,79.042473,11.219297,0,0,0,0,26.549486,0,29.581947,0,0,5.6825762,13.566921,0,0.7235074,0.29479986,0.11621096,0.27649263,0.70520014,0.16028166,119.84372,48.831444,19.249496,45.798985,116.81126,26.549486,0.5,1,0,0,0,0,1,0,0,0,1,0,165.6427,0,0,0,165.6427,0,3,0,1,0,0,0.090909094,2.2167201,0,18.01075,43.578609,0,3.185575,0,3.5006065,52.929554,0,75.231407,4.5875702,23.862217,0,0,6.6861815,20.767498,52.929554,0,92.191055,29.1,0.68403846,4.4594316,2.3850205,6.6068115,165.6427,186.60986,13.566921,0,0,5.6825762,119.84372,26.549486,19.249496,169.61099,154,14,50 Clc1c(Cl)ccc(Oc2cc(C=O)ccc2)c1,m-(3 4-Dichlorophenoxy)benzaldehyde,DSSTox2DMolFile,5.9499998,79124-76-8,34.178345,0,0,1,1,1,0,12,0,25,0,1,17,14,39.990688,1.5996275,0,0,13,2,0,8,0,0,2,0,0,1.7773621,-2.2180049,-0.65937304,0.69321036,2.2004466,-2.0642107,-0.47247553,0.89515412,2.4244206,-1.8927485,-0.44254479,0.96006089,2.5258515,12.459656,3,0.16666667,12,26,1,18,1,3,0.16666667,13,0,12.250712,10.203086,7.1188021,8.5436058,8.1858721,5.6259203,3.8480761,5.5075679,0,0,0.89816433,10,0,-0.75778949,-0.39828357,0.071164139,2.1913269,-0.77327037,-0.24168877,0.29900321,2.4022548,-0.40417063,-0.1955241,0.30304071,2.5045443,2.9077351,3.7662549,3.7662549,4.8047872,4.8047872,-4.892005,0,7.8096199,6.7664165,0,14,14,1,0,13.432098,6.25,3.7288942,11.224128,5.1597266,3.0488067,3.4066725,2,0,1,0,4.6989999,-4.6422801,6.9328394,0,1,12,1,2,3,1,0,0,0.75256187,-0.75256187,0.31122538,0.40761691,112.868,17.498013,8.458519,0,22.058474,0,0,0,59.163895,0,0,0,13.566921,2.503756,0.83851624,0.3186318,0.068062179,0.16148375,0.68136817,0.093421571,197.98843,75.234573,16.070677,38.12915,160.88301,22.058474,0.5,1,0,0,0,0,1,0,0,0,1,0,236.11758,0,0,0,236.11758,0,5,1,2,0,0,0.05882353,4.5981998,10.999887,0,20.14522,0,27.047791,0,7.0012131,123.50229,0,88.784142,6.8365502,23.862217,10.999887,0,20.673645,0,123.50229,0,98.442505,26.299999,0.54234898,5.1699252,3.0760479,7.853117,236.11758,288.41827,13.566921,0,0,0,197.98843,24.562231,13.566921,267.11099,556,23,84 ClC=1C(=O)N(C(C)(C)C)N=CC=1SCc1ccc(C(C)(C)C)cc1,3(2H)-Pyridazinone 4-chloro-2-(1 1-dimethylethyl)-5-(((4-(1 1-dimethylethyl)phenyl)methyl)thio)-,DSSTox2DMolFile,8.1999998,96489-71-3,58.191826,0,0,2,3,2,0,6,0,49,0,2,24,19,76.313751,1.5574236,0,0,19,1,0,25,0,2,1,0,1,1.7828063,-2.6422548,-0.40353963,0.32012644,2.6190224,-2.6680601,-0.15163557,0.43285382,2.6822093,-2.3944781,-0.068825923,0.60959005,2.8711147,32.968174,3,0.12,6,50,3,25,3,5,0.2,41,0,18.120956,16.755173,13.093858,14.129392,10.998037,9.3684769,6.2135959,7.4048314,0,0,0.81095272,13,0,-0.80654687,-0.35871539,-0.10205387,2.6063824,-0.93828017,-0.22803178,-0.00055342005,2.7266572,-0.52338737,-0.054838873,0.096742369,2.8956671,4.7625523,5.3556585,5.3556585,6.1874475,6.1874499,-6.9298139,0,6.7700872,10.253345,5.0421236e-006,14,12.297384,1.0000665,3.0059437e-006,20.313601,7.7091413,5.25,18.16267,6.8576832,4.6529946,5.189743,3,0,1,1,6.4450002,-7.2083902,10.319991,0,1,12,1,2,5,1,0,0,0.88236499,-0.88236499,0.32563356,0.29983586,176.4507,21.969158,24.819252,0,0,12.949531,0,67.651054,29.581947,19.760618,9.4210396,0,13.566921,0,0.92950946,0.37212297,0.03606591,0.070490569,0.627877,0.034424659,349.65378,139.98158,13.566921,26.516451,236.18864,12.949531,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,376.17023,0,0,0,376.17023,0,7,0,2,0,0,0.29166666,5.5605998,0,8.2605753,41.076572,0,6.37115,21.714348,0,70.572739,0,288.55783,10.4613,23.862217,19.664799,0,11.42249,0,87.806305,5.2587838,288.53864,32.669998,0.42571631,5.643856,3.5426817,8.8331451,376.17023,418.94058,22.987961,0,0,0,319.93323,33.249039,22.987961,364.94101,1510,38,126