Name,SMILES,Melting Point,diameter,petitjean,petitjeanSC,radius,VDistEq,VDistMa,weinerPath,weinerPol,a_aro,a_count,a_IC,a_ICM,a_nH,b_1rotN,b_1rotR,b_ar,b_count,b_double,b_rotN,b_rotR,b_single,b_triple,chi0v,chi0v_C,chi1v,chi1v_C,reactive,Weight,a_heavy,a_nB,a_nBr,a_nC,a_nCl,a_nF,a_nI,a_nN,a_nO,a_nP,a_nS,b_heavy,chi0,chi0_C,chi1,chi1_C,FCharge,VAdjEq,VAdjMa,zagreb,balabanJ,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,PC+,PC-,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,RPC+,RPC-,Kier1,Kier2,Kier3,KierA1,KierA2,KierA3,KierFlex,apol,bpol,mr,a_acc,a_acid,a_base,a_don,a_hyd,vsa_acc,vsa_acid,vsa_base,vsa_don,vsa_hyd,vsa_other,vsa_pol,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,density,vdw_area,vdw_vol,logP(o/w),AM1_dipole,AM1_E,AM1_Eele,AM1_HF,AM1_HOMO,AM1_IP,AM1_LUMO,E,E_ang,E_ele,E_nb,E_oop,E_sol,E_stb,E_str,E_strain,E_tor,E_vdw,MNDO_dipole,MNDO_E,MNDO_Eele,MNDO_HF,MNDO_HOMO,MNDO_IP,MNDO_LUMO,dipole,pmi,rgyr,PM3_dipole,PM3_E,PM3_Eele,PM3_HF,PM3_HOMO,PM3_IP,PM3_LUMO,ASA,ASA+,ASA-,ASA_H,ASA_P,CASA+,CASA-,DASA,DCASA,FASA+,FASA-,FASA_H,FASA_P,FCASA+,FCASA-,VSA,dens,glob,std_dim1,std_dim2,std_dim3,vol
mol2647,S1C(=NNc2ccccc2)N(N=C1C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1,185,14,0.5,1,7,3.595692,9.538712,2567,45,18,45,79.926834,1.776152,15,6,0.125,18,48,4,7,0.145833,26,0,16.321247,11.582904,9.728393,6.142735,0,417.44901,30,0,0,21,0,0,0,5,3,0,1,33,20.924074,13.940947,14.614194,8.932653,0,0.378242,6.044394,156,1.371411,2.15748,-2.15748,0.125982,0.131811,33.4179,70.442986,0,17.294626,21.625143,6.699551,0,68.780235,98.03923,0,22.717434,0,47.497971,0,0.80383,0.613262,0.122888,0.19617,0.386738,0.073282,310.69241,237.03487,47.497971,75.822662,149.48021,28.324696,2.158,-2.156,2.158,-2.156,0.126043,0.131725,0.80383,0.613262,0.122888,0.19617,0.386738,0.073282,310.69241,237.03487,47.497971,75.822662,149.48021,28.324696,0.126043,0.131725,23.168043,11.227654,6.081011,16.007875,7.650418,4.10278,4.082231,57.767895,23.532104,11.422009,3,0,0,1,17,32.409,0,0,9.42104,247.31612,84.33046,0,4.4995,3.001792,32.47644,0,50.935009,27.047791,33.326015,0,247.00458,0,40.489784,11.88746,30.947832,33.326015,53.936798,3.185575,26.158472,247.00458,7.502597,32.21954,102.88,0.807222,386.51508,517.14264,6.723,3.273165,-220.15794,-1631.272,180.05814,-8.26385,8.26385,-1.47815,104.04887,27.670469,-0.85597,63.620819,0.04236,-6.296856,-0.911538,7.448818,0.713655,6.177946,64.476791,2.426388,-222.0251,-1632.0625,142.01477,-9.21763,9.21763,-1.47229,0.789355,8581.8955,4.534088,3.449243,-199.02768,-1587.2655,147.9146,-8.42519,8.42519,-1.49403,676.54285,318.52786,358.01498,542.83954,133.70331,687.38312,771.88031,39.487122,84.497177,0.470817,0.529183,0.802373,0.197627,1.016023,1.140919,409.28012,1.11056,0.083597,4.148278,2.592795,1.199397,375.89062
mol450,O=C(OC)c1cc(OC)c(OC)c(OC)c1,85,8,0.375,0.6,5,2.731065,7.730961,424,25,6,30,44.24036,1.474679,14,9,0.3,6,30,1,9,0.3,23,0,9.695942,7.654701,4.558314,1.904701,0,226.228,16,0,0,11,0,0,0,0,5,0,0,16,12.129392,8.300965,7.671764,2.632993,0,0.543564,5,74,2.715331,1.639631,-1.639631,0.179137,0.210555,99.990631,61.923943,25.375559,0,0,14.708499,0,24.509808,0,0,0,0,13.566921,10.015024,0.846894,0.192297,0.094294,0.153106,0.807702,0.058813,211.79994,48.091755,23.581945,38.290443,201.99863,14.708499,1.641,-1.639,1.641,-1.639,0.179159,0.210494,0.846894,0.192297,0.094294,0.153106,0.807702,0.058813,211.79994,48.091755,23.581945,38.290443,201.99863,14.708499,0.179159,0.210494,14.0625,6.666667,3.25,11.292948,5.26897,2.537963,3.718887,32.705101,23.926897,5.84715,1,0,0,0,7,13.566921,0,0,0,176.45924,50.099083,0,1.499,32.999664,7.745464,10.999887,0,27.047791,141.53548,0,35.286369,0,15.730285,5.74375,34.862103,32.999664,0,18.915859,0,35.286369,7.745464,141.53548,53.990002,0.76729,250.09038,294.84021,1.28848,2.072351,-138.86664,-784.047,-167.63306,-9.30689,9.30689,-0.5404,72.1017,17.189548,4.518523,41.439327,0.031278,-4.680701,1.576826,2.405679,0.078988,9.459046,36.920803,1.897517,-139.41516,-776.92371,-170.71065,-9.16015,9.16015,-0.68047,0.861882,2057.7224,3.015923,1.873707,-129.50534,-770.29028,-164.80965,-9.35879,9.35879,-0.55974,456.80054,386.95828,69.842278,395.254,61.546558,634.99854,114.4715,317.116,520.52704,0.847106,0.152894,0.865266,0.134734,1.3901,0.250594,256.29739,1.03522,0.052106,2.721925,2.232848,0.621325,218.53125
mol3635,S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1OC)c1ccccc1C,239.5,11,0.454545,0.833333,6,3.255081,8.88891,1295,40,17,42,68.360031,1.62762,18,5,0.111111,17,45,0,5,0.111111,28,0,14.454864,11.033015,8.762188,4.404701,0,338.435,24,0,0,18,0,0,0,4,1,0,1,27,16.518297,12.53517,11.775188,6.210343,0,0.448864,5.754888,130,1.450269,1.693416,-1.693416,0.114654,0.205033,46.701904,105.29103,0,24.357187,0,0,0,57.720928,81.035141,18.842079,0,0,0,2.503756,0.992558,0.475854,0.007442,0.007442,0.524146,0,333.94827,160.1019,2.503756,2.503756,176.35013,0,1.694,-1.691,1.694,-1.691,0.114522,0.205204,0.992558,0.475854,0.007442,0.007442,0.524146,0,333.94827,160.1019,2.503756,2.503756,176.35013,0,0.114522,0.205204,17.415638,7.709141,3.485597,13.629498,5.964382,2.674523,3.387147,51.784275,29.153727,9.711612,2,0,0,0,15,18.842079,0,0,0,262.77863,42.019012,0,3.82782,14.124202,35.225109,0,16.804737,3.185575,36.076946,0,146.65897,0,91.55648,9.6598,0,46.224995,3.817393,8.429003,8.270243,159.15622,16.804737,100.92942,43.18,0.7528,336.45203,449.56857,4.569,7.779682,-168.73492,-1275.265,121.53535,-8.32492,8.32492,-0.22033,87.999756,15.559983,-0.565167,44.580418,0.232014,-2.805576,0.49351,4.215511,0.837809,22.918322,45.145584,7.814757,-170.5845,-1270.8145,64.675407,-8.92998,8.92998,-0.35222,0.891139,4405.2427,3.60784,8.590097,-153.3439,-1240.6919,83.551582,-8.72075,8.72075,-0.37821,568.46283,333.12427,235.33856,566.81671,1.646096,564.3125,397.95752,97.785713,166.35503,0.586009,0.413991,0.997104,0.002896,0.992699,0.700059,354.21368,1.036455,0.205244,3.223111,1.839947,1.460193,326.53125
mol877,O=[N+]([O-])c1ccc2OC3(N(CCCCCCCCCCCC)c4ccccc4C3(C)C)C=Cc2c1,109,20,0.5,1,10,3.97753,9.9342,4163,62,12,75,100.32267,1.337636,40,15,0.192308,12,78,2,15,0.192308,64,0,21.593498,19.474327,13.44362,11.683174,0,476.66098,35,0,0,30,0,0,0,2,3,0,0,38,24.890694,21.028887,16.903831,13.62374,0,0.335493,6.247928,184,1.344677,2.114851,-2.114851,0.128542,0.150143,178.83719,50.875027,0,0,0,6.699551,0,47.674564,183.57446,0,0,0,33.931049,2.503756,0.914432,0.531018,0.072278,0.085568,0.468982,0.01329,460.96124,267.68384,36.434803,43.134354,236.41177,6.699551,2.124,-2.112,2.124,-2.112,0.12806,0.150568,0.914432,0.531018,0.072278,0.085568,0.468982,0.01329,460.96124,267.68384,36.434803,43.134354,236.41177,6.699551,0.12806,0.150568,28.01939,12.697531,6.027701,23.055901,10.385186,4.90844,6.841137,84.077721,48.88028,14.140174,0,0,0,0,28,0,0,0,0,417.33136,58.292427,0,8.4154,14.124202,7.085616,0,69.374588,6.37115,0,0,141.14548,206.32724,110.73497,14.41474,7.085616,10.999887,54.059322,11.614578,5.513495,329.82953,36.082764,99.978043,58.290001,0.678674,504.09561,702.34149,10.193,5.386238,-249.95792,-2330.4729,-8.64101,-8.46836,8.46836,-0.99503,91.685921,31.188513,-3.912622,62.40987,0.178552,-0.922363,1.259247,9.499083,0.730155,-12.849344,66.322495,5.402289,-250.63046,-2310.6758,12.66995,-8.54517,8.54517,-1.21861,1.070782,14360.43,5.488819,5.145762,-233.07663,-2297.8887,-36.237911,-8.41005,8.41005,-1.1267,836.86298,597.14026,239.72273,751.33588,85.527107,1268.3259,506.2944,357.41751,762.03149,0.713546,0.286454,0.8978,0.1022,1.515572,0.604991,552.90607,0.950263,0.076141,5.077174,2.565054,1.400975,501.60938
mol3075,[O-][N+](O)c1c[nH0]c(NN)cc1,206.5,7,0.428571,0.75,4,2.541045,6.573897,162,13,6,19,35.100983,1.84742,8,4,0.210526,6,19,0,4,0.210526,13,0,5.612077,2.732051,2.897571,1.199359,1,156.145,11,0,0,5,0,0,0,4,2,0,0,11,8.267585,3.276021,5.236382,1.724745,0,0.684038,4.459432,50,2.275106,1.54132,-1.54132,0.256216,0.233096,12.254904,39.866245,37.0476,6.699551,0,0,8.619013,12.254904,0,0,0,9.557931,27.355106,11.166143,0.656002,0.366057,0.291705,0.343998,0.633943,0.052293,108.12321,60.334084,48.079182,56.698193,104.48731,8.619013,1.54,-1.541,1.54,-1.541,0.256494,0.232966,0.656002,0.366057,0.291705,0.343998,0.633943,0.052293,108.12321,60.334084,48.079182,56.698193,104.48731,8.619013,0.256494,0.232966,9.090909,4.132653,2.5,7.090025,3.133958,1.848637,2.019986,20.138344,8.383656,3.715442,4,0,0,4,3,22.6481,0,0,13.449074,51.916496,17.890114,38.446476,-1.2294,40.660805,34.673759,25.604103,26.836138,0,0,0,52.500725,0,5.084668,3.86656,7.88614,16.78553,52.440239,0,55.747562,52.500725,0,0,92.68,0.857376,164.8214,182.11974,-1.095,2.614168,-96.021675,-437.45346,61.219849,-9.57044,9.57044,-0.66267,34.770206,7.598715,0.636477,20.202261,0.002611,-17.356325,0.305125,1.541483,3.802385,5.12001,19.565784,2.672255,-96.284081,-436.93842,75.59687,-9.73566,9.73566,-0.84656,0.65189,1022.4179,2.558882,2.33172,-84.475922,-419.36426,39.251411,-9.46548,9.46548,-0.96338,327.40717,216.65219,110.75497,214.30577,113.10139,333.64438,170.6734,105.89722,162.97096,0.661721,0.338279,0.654554,0.345446,1.01905,0.521288,167.3396,1.118192,0.031945,2.500813,1.221158,0.446973,139.64062
mol2947,O=C(O)C(C=CCC(C)C)C1=CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1,200,15,0.466667,0.875,8,3.622567,9.50661,2470,58,0,72,84.620415,1.175284,42,11,0.146667,0,75,3,12,0.16,72,0,19.44014,18.137465,12.429585,11.743654,0,414.63,30,0,0,27,0,0,0,0,3,0,0,33,21.681435,18.681435,14.164375,12.432324,0,0.378242,6.044394,168,1.44097,2.074591,-2.074591,0.130412,0.188586,153.55389,21.966473,0,0,20.648346,14.708499,0,78.311821,113.96396,0,0,0,13.566921,15.535081,0.850878,0.512146,0.067326,0.149122,0.487854,0.081796,367.79614,221.37778,29.102001,64.458847,210.87721,35.356846,2.077,-2.072,2.077,-2.072,0.130477,0.188707,0.850878,0.512146,0.067326,0.149122,0.487854,0.081796,367.79614,221.37778,29.102001,64.458847,210.87721,35.356846,0.130477,0.188707,23.168043,8.741253,4.083334,21.278419,8.003861,3.730814,5.676984,77.931305,46.872692,12.077267,3,0,0,3,26,0,0,0,0,331.25403,14.708499,40.700764,6.2294,25.385227,7.745464,30.330866,25.385227,26.464777,3.185575,0,52.929554,169.81564,133.30406,12.09206,23.862217,25.385227,51.850002,9.654224,0,222.74521,7.745464,133.30406,57.529999,0.664131,432.255,624.3194,5.714,2.768566,-216.78481,-2052.0715,-172.82533,-9.52712,9.52712,0.67923,101.06593,27.696054,0.390735,60.248802,0.003869,-6.929602,0.430069,12.457091,0.923243,0.230037,59.858067,2.740591,-217.4537,-2016.3479,-108.59513,-9.83791,9.83791,0.37031,0.38232,9536.6758,4.795878,2.855879,-205.11789,-2030.5073,-163.94534,-9.63529,9.63529,0.49579,697.77203,513.98456,183.78746,586.875,110.89699,1067.5459,380.80762,330.19708,686.73828,0.736608,0.263392,0.84107,0.15893,1.529935,0.545748,474.93961,0.935135,0.083777,4.521731,1.894437,1.308778,443.39062
mol957,O=C(OC1CCC2(C)C(CCC3C4CCC(=CCC)C4(C)CCC32)C1)C,113.5,14,0.5,1,7,3.413695,9.092939,1599,51,0,64,72.539658,1.133432,38,7,0.104478,0,67,2,8,0.119403,65,0,17.351665,16.53517,11.249071,10.605121,1,358.56598,26,0,0,24,0,0,0,0,2,0,0,29,18.526733,16.819626,12.381013,10.987165,0,0.422289,5.857981,148,1.50108,1.464794,-1.464794,0.177019,0.21305,172.30157,13.4357,0,0,0,14.708499,0,87.01313,70.706474,0,0,0,13.566921,2.503756,0.917755,0.464387,0.042943,0.082245,0.535613,0.039303,343.45688,173.79028,16.070677,30.779177,200.44577,14.708499,1.463,-1.463,1.463,-1.463,0.177034,0.21326,0.917755,0.464387,0.042943,0.082245,0.535613,0.039303,343.45688,173.79028,16.070677,30.779177,200.44577,14.708499,0.177034,0.21326,19.322235,7.111111,3.135621,18.06856,6.631189,2.918175,4.608309,69.182137,44.415867,10.626472,1,0,0,0,23,13.566921,0,0,0,311.02844,17.212255,0,6.2972,0,7.745464,41.330753,0,17.643185,3.185575,0,17.643185,188.68405,133.30406,10.5655,34.862103,0,17.643185,9.654224,0,206.32724,7.745464,133.30406,26.299999,0.651286,374.23605,550.55054,5.82,1.719545,-183.86211,-1662.2723,-144.37625,-9.36047,9.36047,1.19006,71.70607,16.966547,-3.738918,42.031052,0.000671,-1.108873,0.230452,9.376459,0.075643,3.100885,45.76997,1.788955,-184.42627,-1637.9211,-90.468941,-9.62832,9.62832,0.82942,0.20821,7098.1519,4.449263,1.801865,-174.30843,-1640.8873,-133.76791,-9.529841,9.529841,1.06475,637.75122,510.9296,126.82164,598.74158,39.009659,747.48999,185.54005,384.10797,561.94995,0.801142,0.198858,0.938832,0.061168,1.172072,0.290929,417.57953,0.900354,0.085429,4.279669,1.441483,1.25087,398.25
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mol3674,[Cl+3]([O-])([O-])([O-])[O-].O=C(Nc1ccccc1)c1cc([o+]c(c1)c1ccc(OC)cc1)c1ccc(OC)cc1,242.5,14,0.928571,13,1,3.609633,9.657748,2806,48,24,58,95.44397,1.645586,22,9,0.15,24,60,1,9,0.15,35,0,20.060133,15.160254,11.646876,7.458118,0,511.914,36,0,0,26,1,0,0,1,8,0,0,38,26.131182,17.802753,17.15653,10.715476,0,0.32203,6.247928,180,0,3.04301,-3.04301,0.119691,0.114332,56.694866,137.62556,0,8.619013,0,12.949531,16.917038,122.54904,36.764713,14.74075,0,67.279411,13.566921,5.144404,0.764924,0.527634,0.174476,0.235076,0.472366,0.0606,376.99396,260.04523,85.99073,115.8573,232.80602,29.86657,3.045,-3.043,3.045,-3.043,0.11954,0.114361,0.764924,0.527634,0.174476,0.235076,0.472366,0.0606,376.99396,260.04523,85.99073,115.8573,232.80602,29.86657,0.11954,0.114361,30.540167,14.963017,10.596666,23.392721,11.368297,8.005107,7.387095,70.125443,36.928555,13.318102,5,0,2,1,21,78.342575,0,17.244507,5.682576,329.81064,58.490673,0,5.689,21.999775,23.269535,100.00406,0,27.047791,80.275085,0,281.91656,0,13.243604,12.42322,133.37363,21.999775,0,13.672431,38.036289,264.64777,5.258784,70.767738,128.98,0.808006,492.85126,633.55212,7.216,15.838733,-292.8898,-2320.9011,237.85628,-9.46344,9.46344,-3.1989,103.89772,19.92123,-9.796991,70.102226,0.041901,-43.065125,1.168871,7.430981,10.502912,5.232512,79.899216,17.773502,-292.67792,-2292.9106,310.1904,-9.44152,9.44152,-3.26487,5.638263,14024.258,5.234093,17.554184,-270.54236,-2302.9465,-58.527882,-9.6398,9.6398,-3.44816,783.36047,439.04755,344.3129,610.57666,172.78378,1336.8998,1047.7441,94.734627,289.15558,0.560467,0.439533,0.779433,0.220567,1.706621,1.3375,515.00153,1.134043,0.020064,4.567738,3.208308,0.647009,451.40625
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mol3405,O=[N+]([O-])C=1C=C2=NC(c3ccccc3)=C(OC(=O)C)C2=CC=1C=Cc1ccccc1,224,14,0.5,1,7,3.524221,9.546214,2440,47,12,47,71.539711,1.522121,17,7,0.14,12,50,8,8,0.16,30,0,16.110325,13.582904,9.285092,7.636751,1,397.41,30,0,0,24,0,0,0,2,4,0,0,33,21.087212,16.095648,14.524878,10.8265,0,0.378242,6.044394,158,1.454483,2.001014,-2.001014,0.140064,0.132056,46.007278,74.860069,6.699551,0,0,21.408051,0,35.176868,134.80394,0,0,8.186332,47.497971,0,0.794223,0.602352,0.148634,0.205777,0.397648,0.057143,297.5477,225.66512,55.684299,77.092354,148.97495,21.408051,2.053,-2.052,2.053,-2.052,0.139795,0.133528,0.794223,0.597657,0.148634,0.205777,0.402343,0.057143,297.5477,223.90614,55.684299,77.092354,150.73392,21.408051,0.139795,0.133528,23.168043,10.744802,5.688793,15.512913,7.086042,3.711413,3.664172,58.983482,24.034519,11.283862,2,0,0,0,20,19.249496,0,0,0,263.58957,79.700478,0,4.8352,0,17.587828,34.862103,50.935009,6.37115,29.931635,0,232.11815,17.643185,33.326015,11.47124,41.94772,16.78553,50.935009,19.517254,2.756748,229.36139,28.145395,33.326015,84.480003,0.752901,374.64008,527.83826,5.954,8.365761,-216.59673,-1618.2385,93.830299,-8.90292,8.983,-5.89856,156.31653,40.691082,-3.308487,55.456982,0.059437,-8.52279,3.633446,41.900829,41.237514,14.574755,58.765469,7.93258,-217.00487,-1605.4043,73.657852,-9.19671,9.03447,-5.85317,1.365297,8768.4521,4.697233,8.014338,-199.39056,-1586.6394,61.849869,-9.13278,9.0974,-6.01102,677.41803,367.44241,309.97562,556.21991,121.19813,735.25226,620.57117,57.466808,114.68111,0.542416,0.457584,0.821088,0.178912,1.085375,0.916083,413.90097,1.059628,0.017691,4.674117,2.171636,0.621693,375.04688
mol3358,Sc1[nH0][nH0]c([nH0]1N=Cc1ccc2OCOc2c1)C(F)(F)F,221,10,0.5,1,5,3.219517,8.475274,969,30,11,28,62.145817,2.219493,7,4,0.133333,11,30,1,5,0.166667,18,0,11.097393,6.016508,6.052701,2.276709,1,316.263,21,0,0,11,0,3,0,4,2,0,1,23,15.03517,6.922285,9.948508,3.16325,0,0.482506,5.523562,114,1.522082,1.919852,-1.919852,0.236556,0.164102,0,42.33823,24.698135,21.201273,13.166624,11.190562,9.045502,26.718348,12.254904,45.205067,45.146946,0,0,5.007512,0.849944,0.524793,0.019563,0.150056,0.475207,0.130493,217.56291,134.33278,5.007512,38.410202,121.64033,33.402691,1.919,-1.919,1.919,-1.919,0.236582,0.164148,0.849944,0.524793,0.019563,0.150056,0.475207,0.130493,217.56291,134.33278,5.007512,38.410202,121.64033,33.402691,0.236582,0.164148,15.879017,6.245675,3.504597,12.562866,4.879252,2.711354,2.918924,34.602551,20.673449,6.941731,3,0,0,0,11,28.263119,0,0,0,174.3979,46.281738,0,2.28,21.999775,35.102585,17.214357,22.984112,5.513495,63.463196,7.759516,52.929554,0,55.367195,6.7951,0,118.64571,8.452595,16.000351,0,52.929554,22.984112,63.321468,100.33,0.988542,255.97311,319.92883,3.14376,6.582799,-200.30588,-1108.5833,-59.033569,-9.30484,9.30484,-1.40698,48.963612,9.905299,4.748178,27.599607,0.111158,-2.354423,0.732327,2.147872,0.298803,8.467347,22.851431,7.041576,-201.35748,-1110.6224,-117.08077,-9.47086,9.47086,-1.49668,0.678646,4448.3574,3.750383,6.932404,-180.02435,-1069.1101,-88.816689,-9.51871,9.51871,-1.66254,485.45309,204.42421,281.0289,430.85242,54.600689,392.29007,539.29443,76.604683,147.00439,0.4211,0.5789,0.887526,0.112474,0.808091,1.11091,269.94955,1.353178,0.067899,3.396036,1.647607,0.88492,233.71875
mol822,S1c2[nH0][nH0]c([nH0]2N=C1c1ccc(OC)c(OC)c1)COc1ccccc1,106,15,0.466667,0.875,8,3.635806,9.076626,1848,39,17,42,74.663795,1.777709,16,8,0.177778,17,45,1,8,0.177778,27,0,15.064253,10.825909,8.712594,4.252271,0,368.41699,26,0,0,18,0,0,0,4,3,0,1,29,17.93251,12.405413,12.779519,6.024405,0,0.422289,5.857981,138,1.274552,1.987168,-1.987168,0.10988,0.173786,52.203854,76.704697,40.543945,11.190562,13.166624,0,0,81.035141,36.764713,18.842079,9.42104,0,0,7.511268,0.940475,0.442088,0.021622,0.059525,0.557912,0.037902,326.70602,153.57423,7.511268,20.677893,193.80968,13.166624,1.988,-1.986,1.988,-1.986,0.109658,0.173716,0.940475,0.442088,0.021622,0.059525,0.557912,0.037902,326.70602,153.57423,7.511268,20.677893,193.80968,13.166624,0.109658,0.173716,19.322235,9,4.379504,14.559127,6.698969,3.23135,3.751198,52.054688,28.819311,10.048694,3,0,0,0,13,28.263119,0,0,0,241.81245,65.919624,0,3.2283,32.999664,36.224491,0,0,5.513495,88.123825,0,141.14548,0,68.876083,9.834,0,84.765259,0.693079,21.24378,0,162.07173,1.121907,102.98727,70.760002,0.798081,347.38391,461.6283,3.57474,7.500525,-195.25609,-1348.3446,85.992142,-9.1068,9.1068,-1.24724,93.144928,30.943005,3.198302,50.477566,0.038325,-0.210206,1.325666,5.061626,0.263903,5.298744,47.279263,6.927281,-197.23677,-1342.5762,17.49202,-8.99179,8.99179,-1.32264,0.903489,8139.8066,4.700426,7.74122,-177.36847,-1314.9836,64.261497,-9.23856,9.23856,-1.61577,639.13617,385.78555,253.35063,607.5816,31.554571,766.94171,503.15436,132.43494,263.78735,0.603605,0.396395,0.950629,0.049371,1.199966,0.787241,370.61255,1.094342,0.042154,4.794519,2.010871,0.984378,336.65625
mol2643,ON=C1C=C(OC)C2CCC1(C)C2(C)C,185,6,0.333333,0.5,4,2.327999,7.569878,304,31,0,34,47.243565,1.389517,19,6,0.171429,0,35,2,7,0.2,33,0,9.87159,8.568914,5.452481,4.416502,0,209.289,15,0,0,12,0,0,0,1,2,0,0,16,11.267585,8.853372,6.969692,4.738982,0,0.590029,5,84,2.356676,1.03837,-1.03837,0.237509,0.338817,84.713058,32.219616,0,0,10.324173,0,0,29.65753,56.243034,10.885262,0,0,11.166143,2.503756,0.899063,0.464661,0.057506,0.100937,0.535339,0.043431,213.71851,110.45573,13.6699,23.994072,127.25685,10.324173,1.042,-1.039,1.042,-1.039,0.237044,0.338787,0.899063,0.464661,0.057506,0.100937,0.535339,0.043431,213.71851,110.45573,13.6699,23.994072,127.25685,10.324173,0.237044,0.338787,11.484375,3.5,1.325444,10.188864,3.076758,1.156437,2.089911,36.493069,22.686934,5.882022,2,0,0,1,10,10.885262,0,0,0,173.51781,17.661827,16.965525,2.803,0,2.756748,36.603989,0,4.410796,60.027157,0,17.643185,37.736813,99.978043,5.97678,10.999887,19.399862,30.014898,5.243428,0,55.379993,2.756748,135.36191,41.82,0.695641,237.71257,300.85776,2.395,1.75132,-114.64239,-726.52771,-20.230391,-9.19662,9.19662,0.14841,387.12604,210.55498,0.098761,86.311478,0.702394,-3.472616,-0.379628,71.901421,0.931547,18.887709,86.042252,2.042294,-114.89672,-724.37585,65.928879,-6.27356,6.27356,-2.62395,0.425189,1282.5135,2.475471,1.893862,-106.77641,-714.00995,-22.170839,-9.40005,9.40005,0.02559,403.39578,305.30923,98.086533,349.13882,54.256943,318.13223,101.91191,207.2227,216.22032,0.756848,0.243152,0.8655,0.134501,0.788635,0.252635,236.052,0.970827,0.572513,1.94669,1.530987,1.472956,215.57812
mol3577,O(C)c1ccc(cc1OC)CC1NCCC=2c3ccccc3N=C=21,236.5,12,0.5,1,6,3.360344,8.869124,1354,40,6,45,64.456161,1.432359,21,6,0.125,6,48,4,6,0.125,38,0,14.003833,12.240123,8.283602,5.969414,0,321.39999,24,0,0,20,0,0,0,2,2,0,0,27,16.518297,13.68987,11.796356,7.840901,0,0.448864,5.754888,130,1.380981,1.685311,-1.685311,0.0771,0.204913,98.399841,62.14957,32.235603,0,0,0,0,58.584419,49.019615,0,0,0,5.682576,5.144404,0.965211,0.380543,0.034789,0.034789,0.619457,0,300.38904,118.43102,10.82698,10.82698,192.78502,0,1.645,-1.644,1.645,-1.644,0.074772,0.209854,0.965211,0.394973,0.034789,0.034789,0.605027,0,300.38904,122.92203,10.82698,10.82698,188.29401,0,0.074772,0.209854,17.415638,7.709141,3.485597,13.327375,5.825766,2.61029,3.23509,53.006653,28.769346,9.38829,2,0,0,1,17,5.682576,0,0,0,253.91754,28.624102,5.682576,3.01736,40.010525,2.756748,3.981969,22.421547,3.185575,112.79282,0,123.50229,18.868406,10.486856,9.56417,0,38.785305,21.99272,24.025549,0,161.23911,21.196325,70.767738,42.849998,0.70545,311.21603,455.59604,2.50574,3.502673,-169.1889,-1228.729,38.643749,-8.59394,8.40014,-5.23515,157.10907,41.839535,3.631207,50.444946,0.022576,-8.307823,-8.094569,71.539825,76.171829,1.356753,46.81374,3.471428,-169.58603,-1220.0637,17.892969,-8.59364,8.504561,-5.34389,0.700424,6146.8662,4.373246,3.327201,-156.22252,-1206.7081,24.976601,-8.69837,8.55868,-5.4145,600.80865,436.13739,153.49261,575.54462,25.264067,735.32764,258.63507,282.64478,476.6926,0.725917,0.255477,0.95795,0.04205,1.223897,0.430478,354.19019,0.986836,0.054407,4.343078,1.677401,1.013037,325.6875
mol899,O=C(O)C1CCC(OC1(C)C)(C)C(O)(C)C,110.5,7,0.428571,0.75,4,2.621084,7.730672,395,28,0,38,50.294201,1.323532,22,9,0.236842,0,38,1,9,0.236842,37,0,10.702488,8.991564,5.648738,4.589152,0,230.304,16,0,0,12,0,0,0,0,4,0,0,16,12.776021,9.068914,6.995617,4.63381,0,0.543564,5,86,2.903419,1.573504,-1.573504,0.168703,0.245493,85.307716,0,0,0,20.648346,14.708499,0,111.14101,0,0,0,0,13.566921,18.038837,0.745787,0.541916,0.119986,0.254213,0.458084,0.134227,196.44873,142.74677,31.605757,66.962601,120.66457,35.356846,1.574,-1.573,1.574,-1.573,0.168361,0.245391,0.745787,0.541916,0.119986,0.254213,0.458084,0.134227,196.44873,142.74677,31.605757,66.962601,120.66457,35.356846,0.168361,0.245391,14.0625,4.032922,2.651405,13.252395,3.784695,2.480399,3.134767,38.997444,26.924555,5.991563,4,0,0,3,11,2.503756,0,0,0,180.86778,14.708499,40.700764,1.8058,25.385227,7.745464,34.862103,25.385227,4.410796,0,0,0,37.736813,166.63008,6.02266,34.862103,25.385227,29.796022,0,0,37.736813,7.745464,166.63008,66.760002,0.715153,263.41135,322.03476,1.762,4.886852,-135.40868,-913.12189,-201.47665,-10.34561,10.34561,1.02702,56.562664,13.619457,-2.199728,23.005772,0.015896,-0.474609,1.008112,5.525564,0.161792,13.387864,25.2055,5.03877,-135.96002,-897.55261,-160.05838,-10.59097,10.59097,0.90097,0.834179,1776.3635,2.777252,4.518213,-127.37955,-898.2901,-201.7466,-10.69925,10.69925,0.95629,419.36523,273.39932,145.96591,317.19876,102.16645,430.33054,229.60439,127.4334,200.72614,0.651936,0.348064,0.756378,0.243622,1.026147,0.547505,265.44724,0.985389,0.290493,2.328436,1.439863,1.254966,233.71875
mol3911,O=CNc1ccc(cc1C)c1ccc(NC=O)c(C)c1,267.5,13,0.461538,0.857143,7,3.330452,8.315563,882,30,12,36,54.117302,1.503258,16,7,0.189189,12,37,2,7,0.189189,23,0,11.435299,9.618802,6.274823,4.726068,0,268.31598,20,0,0,16,0,0,0,2,2,0,0,21,14.53517,11.120955,9.651397,6.420687,0,0.484648,5.392317,98,1.828738,1.65113,-1.65113,0.128548,0.198944,38.991417,25.592316,8.530772,17.238026,45.991791,0,0,95.349129,24.509808,0,0,0,27.133842,0.273782,0.741197,0.519256,0.096638,0.258803,0.480744,0.162165,210.21147,147.26656,27.407623,73.399414,136.34433,45.991791,1.65,-1.65,1.65,-1.65,0.128485,0.198788,0.741197,0.519256,0.096638,0.258803,0.480744,0.162165,210.21147,147.26656,27.407623,73.399414,136.34433,45.991791,0.128485,0.198788,16.371881,7.852041,4.25,11.472034,5.38935,2.873024,3.09134,42.632687,20.727312,7.931681,2,0,0,2,14,27.133842,0,0,11.365152,215.601,13.399102,0,3.10704,0,36.0215,87.157219,0,6.37115,0,0,112.23026,0,72.165527,8.07254,47.724434,0,0,6.37115,47.906147,105.85911,0,106.08482,58.200001,0.712673,283.61087,376.49243,3.068,0.16397,-144.10248,-899.47412,-23.044559,-8.39583,8.39583,-0.68627,76.841614,21.797035,-3.506463,46.674992,0.000555,-3.53379,0.30819,6.653864,3.922069,1.406979,50.181454,0.46146,-144.39664,-894.56012,-18.7391,-8.99154,8.99154,-0.95835,0.00088,5056.7173,4.341213,0.132703,-132.43828,-882.63739,-38.332409,-8.39074,8.39074,-0.7564,504.14758,277.76572,226.38187,363.57825,140.56935,458.31345,373.53009,51.38385,84.783356,0.550961,0.449039,0.721174,0.278826,0.909086,0.740914,297.38022,0.971005,0.00566,4.005271,1.658301,0.301318,276.32812
mol3804,O=C1C=CCC(N2CCc3cc(OC)c(O)cc3C2)C1,255.8,11,0.454545,0.833333,6,3.188688,8.33131,822,32,6,39,56.665176,1.452953,19,4,0.097561,6,41,2,4,0.097561,33,0,11.633209,9.922285,6.992872,5.062114,1,273.332,20,0,0,16,0,0,0,1,3,0,0,22,14.112519,10.828063,9.669035,6.24915,0,0.499916,5.459432,106,1.584581,1.54152,-1.54152,0.141044,0.23176,110.14883,29.857702,16.917038,8.458519,10.324173,0,0,58.584419,12.254904,0,0,0,13.566921,10.271297,0.873652,0.35016,0.088164,0.126348,0.64984,0.038183,236.22141,94.677536,23.838217,34.162392,175.70625,10.324173,1.544,-1.541,1.544,-1.541,0.140544,0.231668,0.873652,0.35016,0.088164,0.126348,0.64984,0.038183,236.22141,94.677536,23.838217,34.162392,175.70625,10.324173,0.140544,0.231668,14.917356,6.405827,3.276621,12.023964,5.100554,2.585676,3.066444,44.335068,25.624933,7.67532,3,0,0,1,13,13.566921,0,0,0,198.03354,27.879314,13.566921,2.31297,36.385113,8.811925,27.844185,18.439579,6.37115,54.252274,0,70.572739,37.736813,28.926434,7.61468,23.862217,39.50943,0,20.839975,0,145.61754,24.12719,35.383869,49.77,0.723611,270.38379,377.73318,1.725,4.488627,-150.80371,-998.56665,-73.620728,-8.6536,8.6536,-0.14263,52.157116,15.835675,0.931054,43.300171,0.128092,-5.121866,1.131007,4.537997,0.22838,-12.775825,42.369118,4.303506,-151.2442,-990.23633,-74.740791,-8.68593,8.68593,-0.19599,0.710653,4340.7988,3.985103,4.397998,-140.12701,-979.33575,-82.108299,-8.71814,8.71814,-0.22639,506.99121,366.70108,140.29013,425.3053,81.685928,566.18646,216.1871,226.41095,349.99939,0.723289,0.276711,0.838881,0.161119,1.116758,0.426412,297.00516,1.023536,0.058341,3.766292,1.3718,0.909705,267.04688
mol3210,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1ccccc1,213,13,0.461538,0.857143,7,3.408324,9.229885,1793,47,12,42,70.79882,1.685686,15,5,0.111111,12,45,5,6,0.133333,28,0,14.301503,10.696153,8.158743,5.238034,0,361.36099,27,0,0,19,0,0,0,5,3,0,0,30,18.965891,12.560114,13.075387,7.466327,0,0.410248,5.90689,146,1.459991,2.453151,-2.453151,0.119674,0.146075,44.94294,55.755085,6.699551,23.937576,10.324173,25.899061,0,36.764713,73.529427,0,22.717434,3.875355,27.133842,7.767541,0.778987,0.506232,0.114269,0.221013,0.493768,0.106744,264.34671,171.7883,38.776737,74.999969,167.55838,36.223236,2.454,-2.451,2.454,-2.451,0.119804,0.146063,0.778987,0.506232,0.114269,0.221013,0.493768,0.106744,264.34671,171.7883,38.776737,74.999969,167.55838,36.223236,0.119804,0.146063,20.280001,8.788534,4.024724,13.764723,5.86813,2.654665,2.991599,51.347897,21.614105,9.76801,5,0,0,3,12,45.975922,0,0,18.842079,180.59299,61.155785,13.566921,1.886,21.012543,33.919292,47.724434,25.385227,3.185575,69.408775,0,164.03209,0,5.513495,10.24782,47.724434,33.326015,46.39777,6.37115,28.645151,158.78867,16.031063,32.897186,106.39,0.785925,339.34668,459.79089,2.412,5.536192,-200.79645,-1469.9573,74.49321,-8.52785,8.52785,-0.92714,103.73603,28.974068,1.773111,55.144619,0.044474,-8.577332,0.646964,4.721198,0.998384,14.204707,53.37151,5.249718,-201.21809,-1462.3813,29.21203,-8.685,8.685,-0.99203,0.733518,5586.6597,3.931927,5.536033,-180.87195,-1431.9386,34.195591,-8.55832,8.55832,-1.01931,596.26666,349.20758,247.05907,483.67392,112.59274,856.95544,605.54181,102.14852,251.41365,0.585657,0.414343,0.811171,0.18883,1.437202,1.015555,359.49683,1.122621,0.13379,3.597416,2.207446,1.31584,321.89062
mol1506,O=C(OC)c1cc2ccccc2c(OC(=O)c2ccccc2C)c1C(=O)OC,139,11,0.454545,0.833333,6,3.213663,9.378193,1857,49,16,46,65.407928,1.421912,18,10,0.208333,17,48,3,10,0.208333,28,0,15.645642,13.196153,8.477416,6.232051,0,378.38,28,0,0,22,0,0,0,0,6,0,0,30,20.258783,15.137464,13.472764,8.693506,0,0.389835,5.90689,144,1.84867,2.26736,-2.26736,0.131898,0.138814,67.208549,68.397873,8.458519,0,0,44.125496,0,47.674564,85.784325,0,0,0,43.204517,5.007512,0.750346,0.491187,0.130352,0.249654,0.508813,0.119303,277.52383,181.67093,48.212032,92.337532,188.19044,44.125496,2.268,-2.269,2.268,-2.269,0.131834,0.138828,0.750346,0.491187,0.130352,0.249654,0.508813,0.119303,277.52383,181.67093,48.212032,92.337532,188.19044,44.125496,0.131834,0.138828,22.68,10.346939,5.023781,16.039499,7.215809,3.468742,4.133499,55.534275,28.299726,10.412969,3,0,0,0,18,40.700764,0,0,0,256.25299,60.095287,0,3.94062,10.999887,23.236393,21.999775,0,84.328949,70.767738,0,163.93459,0,38.569443,10.27645,93.586426,10.999887,0,17.985727,5.145929,158.78867,23.236393,104.09375,78.900002,0.759865,369.86136,497.95676,4.932,3.999277,-216.20006,-1653.3445,-157.54546,-9.16994,9.16994,-1.00515,100.52606,12.661589,-2.146965,57.861755,0.279901,-1.625963,0.914663,5.863732,0.371001,22.944424,60.00872,4.350797,-216.77081,-1631.7721,-164.57642,-9.05128,9.05128,-1.0266,0.300794,5396.2798,3.776445,3.902753,-201.41544,-1628.3259,-164.61559,-9.23707,9.23707,-1.0467,603.6427,373.17111,230.47162,526.19122,77.451477,846.35211,522.94012,142.69949,323.41199,0.618199,0.381801,0.871693,0.128307,1.402075,0.866307,389.62051,1.070287,0.083864,3.429915,2.502955,0.993279,353.53125
mol1466,Clc1ccc(cc1)C=C(C#N)C(=O)OCC,137.5,10,0.5,1,5,3.035984,7.68615,481,20,6,26,43.972603,1.691254,10,6,0.230769,6,26,2,7,0.269231,17,1,9.491462,7.093858,5.093301,3.605824,0,235.67,16,0,0,12,1,0,0,1,2,0,0,16,11.966255,8.259149,7.668234,4.898178,0,0.543564,5,72,2.337174,1.131746,-1.131746,0.268766,0.274962,17.315905,44.808994,22.508045,0,0,0,14.708499,57.720928,54.091755,0,17.742489,0,13.566921,2.503756,0.874354,0.594471,0.065603,0.125646,0.405529,0.060043,214.18813,145.62585,16.070677,30.779177,99.341446,14.708499,1.13,-1.132,1.13,-1.132,0.269027,0.274735,0.874354,0.594471,0.065603,0.125646,0.405529,0.060043,214.18813,145.62585,16.070677,30.779177,99.341446,14.708499,0.269027,0.274735,14.0625,7.35,4.816635,10.630298,5.442951,3.512002,3.616262,32.671928,14.88607,6.434041,2,0,0,0,12,31.30941,0,0,0,189.32768,17.212255,0,2.836384,0,7.745464,34.862103,68.587364,3.185575,3.185575,0,74.073341,17.643185,72.474655,6.2015,34.862103,31.059357,0,22.972897,3.500607,70.572739,46.314907,72.474655,50.09,0.789937,244.9673,298.34036,2.83,4.670945,-125.51167,-655.49243,-22.498751,-9.79302,9.79302,-1.05684,33.888931,4.118942,-1.175637,24.972361,0.00681,-1.503586,0.477366,1.777292,0.166106,2.536159,26.147999,4.735312,-124.90143,-650.12244,-22.39773,-9.92713,9.92713,-1.10178,0.660836,3161.1904,3.662463,4.911328,-114.50027,-640.22296,-14.2969,-9.6053,9.6053,-1.1342,466.48312,231.94005,234.54309,425.9296,40.553535,262.09225,265.50278,2.603047,3.410529,0.49721,0.50279,0.913065,0.086935,0.561847,0.569158,257.10947,1.068117,0.061248,3.367465,1.396968,0.833389,220.64062
mol4014,O=C(Nc1ccc(C#Cc2ccc(NC(=O)C)cc2)cc1)C,281,15,0.466667,0.875,8,3.684127,8.5551,1333,27,12,38,56.362595,1.483226,16,8,0.205128,12,39,2,9,0.230769,24,1,12.435299,10.618802,6.800983,5.392735,0,292.33798,22,0,0,18,0,0,0,2,2,0,0,23,15.949383,12.53517,10.524878,7.737184,0,0.453077,5.523562,106,1.568126,1.6473,-1.6473,0.134848,0.198121,80.903854,34.123089,0,17.238026,25.899061,0,0,98.03923,31.616989,0,0,0,27.133842,0.273782,0.830895,0.498255,0.086945,0.169105,0.501745,0.08216,261.92117,157.06384,27.407623,53.306686,158.16403,25.899061,1.646,-1.644,1.646,-1.644,0.134872,0.198297,0.830895,0.498255,0.086945,0.169105,0.501745,0.08216,261.92117,157.06384,27.407623,53.306686,158.16403,25.899061,0.134872,0.198297,18.340265,9.333333,6.97888,12.416,6.18976,4.559471,3.493275,46.152687,20.727312,8.695437,2,0,0,2,14,27.133842,0,0,11.365152,221.31892,39.298164,0,3.003208,0,46.53907,47.724434,34.061146,6.37115,0,0,141.14548,0,72.165527,8.74714,47.724434,0,0,40.432297,41.534996,141.14548,10.517568,66.652031,58.200001,0.706903,315.22787,413.54736,3.194,5.229462,-155.13242,-946.52441,25.267269,-8.557221,8.557221,-0.36904,55.853264,16.303947,-7.274885,32.913933,0.000141,-2.767627,0.436626,2.998446,0.416515,3.200169,40.18882,4.63068,-155.41107,-943.18848,23.26469,-8.47882,8.47882,-0.38171,0.769934,8490.084,5.389064,4.933354,-142.63173,-925.4743,12.70382,-8.57219,8.57219,-0.44469,592.92755,371.57172,221.35587,496.73944,96.188118,611.60699,363.90903,150.21584,247.69798,0.626673,0.373327,0.837774,0.162226,1.031504,0.61375,332.39871,0.980126,0.023847,5.528283,1.189677,0.853707,298.26562
mol3036,S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1,204.5,14,0.5,1,7,3.577807,9.080174,1781,41,17,36,70.784882,1.966247,10,4,0.102564,17,39,2,4,0.102564,20,0,13.789958,8.196153,8.285109,4.181409,0,370.349,26,0,0,15,0,0,0,6,4,0,1,29,18.258783,9.698306,12.524878,5.932653,0,0.422289,5.857981,142,1.330377,2.001679,-2.001679,0.135787,0.129056,51.228157,46.444542,13.741035,11.190562,13.166624,13.399102,0,26.718348,44.270424,18.842079,0,3.875355,67.862099,0,0.683646,0.51995,0.230861,0.316354,0.48005,0.085492,212.43515,161.5683,71.73745,98.303177,149.17003,26.565727,2.003,-2.002,2.003,-2.002,0.135796,0.128871,0.683646,0.51995,0.230861,0.316354,0.48005,0.085492,212.43515,161.5683,71.73745,98.303177,149.17003,26.565727,0.135796,0.128871,19.322235,8.163265,4.077562,14.12752,5.887944,2.912494,3.19931,45.775928,18.364071,9.132419,2,0,0,1,14,18.842079,0,0,9.42104,167.37733,105.61839,0,2.977,0,67.162048,0,101.87002,3.185575,0.693079,0,146.65897,2.347128,37.733036,9.32795,14.171232,35.102585,102.5631,5.532702,28.915218,141.14548,0,32.21954,134.38,0.901101,310.73831,410.99588,3.517,6.848468,-206.61635,-1362.3828,194.62482,-9.22124,9.22124,-1.83256,70.946198,14.82547,-2.025379,43.782063,0.035094,-12.255024,-0.092561,6.475868,0.727352,5.920265,45.807442,6.398198,-208.52814,-1359.379,162.12088,-9.83576,9.83576,-1.81853,0.931996,7557.9878,4.517493,6.989354,-184.54961,-1322.6785,143.46255,-9.66403,9.66403,-1.96293,561.87463,259.65903,302.21561,377.72986,184.14478,520.09705,605.03564,42.556553,84.938553,0.46213,0.53787,0.672267,0.327733,0.925646,1.076816,337.96411,1.241675,0.060197,3.931918,1.648822,0.964697,298.26562
mol1263,O=C1CC2C=C(COC(=O)C)C3C2C1=COC3OC1OC(CO)C(O)C(O)C1O,128,12,0.5,1,6,3.40585,9.450124,2146,52,0,53,79.610779,1.50209,24,11,0.196429,0,56,4,11,0.196429,52,0,15.710518,11.472174,9.501056,6.094971,1,412.39099,29,0,0,19,0,0,0,0,10,0,0,32,20.869514,12.041087,13.811769,6.768422,0,0.388286,6,160,1.504061,3.523938,-3.523938,0.073593,0.111343,82.2855,81.087219,19.619715,30.768337,41.296692,14.708499,0,2.20854,12.254904,0,0,0,27.133842,41.085186,0.647539,0.234595,0.193557,0.352461,0.765405,0.158903,228.22421,82.682472,68.219025,124.22422,269.76596,56.005188,3.522,-3.522,3.522,-3.522,0.073538,0.1113,0.647539,0.234595,0.193557,0.352461,0.765405,0.158903,228.22421,82.682472,68.219025,124.22422,269.76596,56.005188,0.073538,0.1113,22.203125,8.859375,4.093426,19.672129,7.814035,3.598423,5.300644,57.463032,35.816967,9.493004,8,0,0,4,17,32.141354,0,0,0,201.49463,28.17453,54.267685,-1.6324,101.54091,13.433075,134.65158,41.852516,13.232388,6.37115,0,37.344223,18.868406,33.326015,9.26182,91.723984,101.54091,13.232388,49.298752,0,56.212627,55.285591,33.326015,151.98,0.842036,352.44843,489.75479,-3.183,4.612404,-258.74829,-2055.2432,-369.77063,-9.80672,9.80672,-0.15575,127.60278,54.736874,-2.559938,44.172264,0.378235,-8.75329,0.240609,6.982963,5.043382,21.091839,46.732204,2.651218,-259.74365,-2024.1704,-347.08615,-9.87044,9.87044,-0.19603,1.064347,6532.0308,3.979876,5.729786,-240.94487,-2025.9144,-344.4462,-9.98977,9.98977,-0.26618,622.96741,458.88519,164.0822,393.46347,229.50391,1616.1936,577.89752,294.80298,1038.2961,0.736612,0.263388,0.631596,0.368404,2.594347,0.927653,392.39993,1.169282,0.172292,3.084633,2.407327,1.280372,352.6875
mol3224,[P+]([O-])(c1ccccc1)(c1ccccc1)C1C=2CCc3ccccc3C=2OC=2c3ccccc3CCC=21,214.5,11,0.454545,0.833333,6,3.251323,10.127127,3274,73,24,63,79.721664,1.265423,27,3,0.043478,24,69,2,3,0.043478,43,0,20.956219,18.798082,14.53984,11.467631,0,486.55099,36,0,0,33,0,0,0,0,2,1,0,42,24.114309,21.907202,17.748169,15.565646,0,0.346269,6.392317,208,1.301571,2.010408,-2.010408,0.047642,0.342073,46.532104,105.59294,0,0,0,0,0,88.241951,171.56865,0,0,0,0,18.232893,0.957615,0.646359,0.042385,0.042385,0.353641,0,411.93564,278.04349,18.232893,18.232893,152.12505,0,2.016,-2.01,2.016,-2.01,0.047619,0.342289,0.957615,0.646359,0.042385,0.042385,0.353641,0,411.93564,278.04349,18.232893,18.232893,152.12505,0,0.047619,0.342289,25,10.525495,4.317338,18.986509,7.926766,3.232273,4.180601,81.317413,39.87059,14.855111,1,0,0,0,31,15.729136,0,0,0,372.22528,22.995653,0,6.04404,23.146585,0,12.581519,0,12.7423,44.10796,0,328.06418,37.736813,11.008733,14.7311,33.433655,0,0,20.695082,11.199677,393.05093,0,11.008733,26.299999,0.707276,430.16855,687.92224,6.818,4.698051,-232.5966,-2327.8867,33.98423,-8.24505,8.24505,-0.26989,85.721336,6.16155,-3.280973,76.654343,0.086926,-12.817656,1.175884,9.334827,0.295942,-7.692191,79.93531,5.570938,-234.06796,-2281.7336,67.425102,-8.41468,8.41468,-0.87315,1.407866,7749.1128,3.990817,3.029206,-218.20663,-2259.8743,51.192299,-8.02217,8.02217,-0.28647,721.27795,429.57455,291.70343,702.5282,18.74976,866.02228,586.32385,137.87112,279.69839,0.595574,0.404426,0.974005,0.025995,1.200678,0.812896,489.70392,1.003748,0.345358,3.200115,2.486586,1.880618,484.73438
mol2104,OC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1,163,9,0.444444,0.8,5,2.951434,8.673191,955,37,18,40,49.379913,1.234498,18,6,0.142857,18,42,0,6,0.142857,24,0,12.132031,11.237604,7.291207,6.809401,0,290.362,22,0,0,20,0,0,0,0,2,0,0,24,15.416003,13.416003,10.726199,9.648849,0,0.46637,5.584962,114,1.801035,1.680892,-1.680892,0.125652,0.228222,0,68.246178,4.904929,0,20.648346,0,0,6.625619,183.82356,0,0,0,0,15.535081,0.879302,0.68711,0.051821,0.120698,0.31289,0.068877,263.60028,205.98425,15.535081,36.183426,93.799454,20.648346,1.682,-1.678,1.682,-1.678,0.125446,0.228844,0.879302,0.68711,0.051821,0.120698,0.31289,0.068877,263.60028,205.98425,15.535081,36.183426,93.799454,20.648346,0.125446,0.228844,16.84375,7.713499,3.591682,11.884593,5.343984,2.455504,2.886867,48.806274,19.677727,8.926116,2,0,0,2,20,0,0,0,0,252.21156,0,27.133842,4.0631,50.770454,0,0,0,9.556725,0,0,264.64777,6.468649,0,8.75126,0,50.770454,0,16.025373,0,264.64777,0,0,40.459999,0.683654,299.78372,424.72049,4.574,2.647654,-149.51778,-1115.675,-6.43533,-9.35341,9.35341,0.11375,82.78434,6.624893,0.371782,57.775406,0.040342,-0.122981,0.359814,9.62847,2.100651,8.355417,57.403625,2.01479,-149.75809,-1100.1516,13.61771,-9.2124,9.2124,0.01046,0.599288,2959.3306,3.19247,2.8299,-140.18019,-1096.472,0.07355,-9.45519,9.45519,-0.06941,521.53906,300.98569,220.55336,465.94302,55.596008,506.2579,370.08853,80.432327,136.16939,0.577111,0.422889,0.8934,0.1066,0.9707,0.709609,320.22986,0.958587,0.329082,2.467224,2.167388,1.415339,302.90625
mol3432,Clc1ccc(NN=C(C#N)c2sc(N=Nc3ccccc3)c([nH0]2)C)cc1,226,16,0.5,1,8,3.719254,9.07754,1954,35,17,39,67.456543,1.729655,13,7,0.170732,17,41,2,9,0.219512,21,1,15.290858,10.196153,8.78899,4.982051,0,380.86301,26,0,0,18,1,0,0,6,0,0,1,28,18.35516,12.112519,12.652199,7.101755,0,0.412109,5.807355,130,1.396084,1.642955,-1.642955,0.125436,0.158092,24.015455,69.138802,20.299505,15.318564,19.760618,0,0,92.2771,66.346657,0,49.880962,0,5.682576,0,0.929855,0.590503,0.015667,0.070146,0.409497,0.054479,337.27704,214.1873,5.682576,25.443193,148.53294,19.760618,1.641,-1.646,1.641,-1.646,0.125533,0.157959,0.929855,0.590503,0.015667,0.070146,0.409497,0.054479,337.27704,214.1873,5.682576,25.443193,148.53294,19.760618,0.125533,0.157959,20.727041,10.518627,6.26087,15.306373,7.666256,4.520289,4.513176,52.028309,20.871691,10.506129,5,0,0,1,14,51.688183,0,0,9.42104,245.84673,44.149429,0,5.886404,0,37.430504,0,47.661102,3.686322,49.989021,0,162.28926,0,110.19542,10.50337,0,97.833908,0,20.288067,27.831903,158.78867,2.756748,103.75235,85.790001,0.813231,362.72025,468.33319,4.934,2.782939,-185.96548,-1219.4673,208.31812,-8.74806,8.74806,-1.55175,65.876205,12.867911,0.978319,42.057823,0.01537,-3.882546,-0.127094,3.352578,0.570746,7.709618,41.079506,2.467174,-186.7804,-1220.2292,169.40358,-9.06324,9.06324,-1.65472,0.508143,10519.643,5.255525,2.461756,-164.95132,-1183.9647,203.87321,-8.87014,8.87014,-1.70149,659.25543,336.77686,322.47861,615.28192,43.973534,552.65082,530.7998,14.298261,21.851053,0.510844,0.489156,0.933298,0.066702,0.838295,0.80515,384.48291,1.086386,0.003848,5.096705,2.171241,0.316172,350.57812
mol654,Oc1ccc(C)cc1C(O)c1ccc(C)cc1,97.5,9,0.444444,0.8,5,2.939003,7.876066,518,25,12,33,41.861649,1.268535,16,6,0.176471,12,34,0,6,0.176471,22,0,10.013229,9.118802,5.618557,5.136751,0,228.291,17,0,0,15,0,0,0,0,2,0,0,18,12.413849,10.413849,8.075387,6.920687,0,0.542349,5.169925,86,1.923603,1.302563,-1.302563,0.166845,0.293609,27.800856,42.581608,4.904929,0,20.648346,0,0,54.167339,75.737961,0,0,0,0,15.535081,0.850095,0.602547,0.06436,0.149905,0.397453,0.085544,205.19269,145.44038,15.535081,36.183426,95.935738,20.648346,1.304,-1.301,1.304,-1.301,0.166411,0.29362,0.850095,0.602547,0.06436,0.149905,0.397453,0.085544,205.19269,145.44038,15.535081,36.183426,95.935738,20.648346,0.166411,0.29362,13.432098,5.76,3.263268,9.936574,4.173359,2.32533,2.439346,38.672688,17.491312,6.882069,2,0,0,2,14,0,0,0,0,186.76904,8.458519,27.133842,3.18624,50.770454,0,0,0,12.7423,0,0,123.50229,6.468649,71.895454,6.81956,0,50.770454,0,24.454376,0,123.50229,0,66.652031,40.459999,0.683146,241.37611,334.17578,3.616,1.601837,-120.62518,-753.50726,-56.28167,-8.79832,8.79832,0.28428,45.453251,1.763477,-0.23028,37.449673,0.034001,-2.279747,0.215746,4.069851,0.276018,1.920504,37.679951,1.574604,-120.92658,-748.44519,-55.88887,-8.78036,8.78036,0.03076,0.331685,2276.0156,3.157499,1.583944,-113.23148,-741.41028,-55.57906,-8.85521,8.85521,0.16799,464.14334,293.00818,171.13516,393.34418,70.799171,382.08267,222.64684,121.87302,159.43584,0.631288,0.368712,0.847463,0.152537,0.8232,0.479694,272.36459,0.95776,0.144044,3.131788,1.585784,1.18861,238.35938
mol3768,Cl.Oc1cc2CCN(C)C(CC)c2cc1OC,252.5,7,1,0,0,2.661493,7.727811,404,27,6,37,56.205498,1.519068,20,6,0.162162,6,37,0,6,0.162162,31,0,11.380792,8.853372,5.769904,3.912284,0,257.76099,17,0,0,13,1,0,0,1,2,0,0,17,11.706742,9.422285,7.668234,4.656597,0,0.522559,5.087463,82,0,1.385841,-1.385841,0.156888,0.257795,92.520576,25.592316,24.890404,0,10.324173,0,0,69.568199,18.747677,36.07946,0,0,0,10.271297,0.928486,0.467602,0.035665,0.071514,0.532398,0.035849,267.39862,134.66664,10.271297,20.595469,153.32747,10.324173,1.386,-1.384,1.386,-1.384,0.156566,0.257948,0.928486,0.467602,0.035665,0.071514,0.532398,0.035849,267.39862,134.66664,10.271297,20.595469,153.32747,10.324173,0.156566,0.257948,15.058824,6.25,2.879706,14.179306,5.861624,2.692246,4.889045,41.099861,26.18014,7.207561,2,0,0,1,12,0,0,0,0,234.78514,19.420795,13.566921,3.23727,36.385113,3.124314,0,18.439579,6.37115,87.14946,0,35.286369,22.850374,96.314362,7.11008,0,39.50943,0,20.839975,0,73.023178,18.439579,154.10857,32.700001,0.732768,287.99411,351.76361,3.751,1.261427,-137.11256,-839.61157,-85.690063,-8.58981,8.58981,0.3277,54.682636,14.011274,1.134455,38.615593,0.011021,-1.125731,1.11636,6.582789,2.443324,-5.654399,37.481136,0.789148,-136.69516,-831.25769,-77.829002,-8.62634,8.62634,-0.00272,0.417199,5070.1851,4.435099,1.395382,-126.43655,-822.37683,-90.190193,-8.6829,8.6829,0.23771,581.08099,379.23792,201.84305,536.67883,44.402164,525.62378,279.35077,177.39487,246.27298,0.652642,0.347358,0.923587,0.076413,0.904562,0.480743,304.01373,1.044426,0.096999,3.306829,2.061666,1.0299,246.79688
mol2752,N(c1ccc(cc1)c1ccccc1)=C(Nc1ccc(cc1)c1ccccc1)CNc1ccc(cc1)c1ccccc1,189.5,19,0.473684,0.9,10,4.094667,10.430109,6762,61,36,72,86.478378,1.201089,31,9,0.116883,36,77,1,10,0.12987,40,0,22.742777,21.295565,13.850472,12.299706,0,529.68701,41,0,0,38,0,0,0,3,0,0,0,46,27.693813,25.572493,20.297958,17.756718,0,0.306157,6.523562,214,0.970773,2.386688,-2.386688,0.069987,0.14347,13.399102,143.58807,19.809576,8.619013,0,0,0,86.780663,257.353,0,0,5.682576,0.136891,0.136891,0.988877,0.653756,0.011123,0.011123,0.346244,0,529.54938,350.09,5.956358,5.956358,185.41576,0,2.385,-2.388,2.385,-2.388,0.070021,0.143216,0.988877,0.653756,0.011123,0.011123,0.346244,0,529.54938,350.09,5.956358,5.956358,185.41576,0,0.070021,0.143216,31.00189,16.350443,9.254927,20.876627,10.892438,6.118094,5.546277,90.850586,36.529415,16.937288,1,0,0,2,34,5.682576,0,0,11.365152,460.3801,31.289217,0,9.9418,0,38.349422,0,18.439579,0,16.78553,0,495.47943,0,8.270243,17.48414,0,16.78553,0,0,63.405193,476.36597,20.767498,0,36.419998,0.666588,535.50574,794.62384,10.252,1.299109,-256.25589,-2347.7083,194.40086,-8.29244,8.29244,-0.15617,155.19185,15.85488,-2.16145,99.087624,0.051855,-0.930081,-0.956428,11.706125,0.818183,29.447796,101.24908,1.962648,-256.45084,-2330.9814,189.9696,-8.42794,8.42794,-0.17325,0.300613,21402.941,6.356632,1.775557,-236.92348,-2310.2844,174.93259,-8.39065,8.39065,-0.26412,952.47369,534.32239,418.15131,951.10651,1.36721,1274.3589,998.54529,116.17109,275.8136,0.560984,0.439016,0.998565,0.001435,1.337947,1.048371,595.1839,0.94616,0.037878,5.539407,3.564038,1.078096,559.82812
mol3495,Brc1ccc(O)c(c1)C=NN1C(=S)N=NC1=C1=CC(OC)=C(OC)C(OC)=C1,230.5,13,0.461538,0.857143,7,3.503682,9.333873,2081,46,6,44,85.156342,1.935371,16,9,0.195652,6,46,7,11,0.23913,33,0,17.613621,10.964102,9.139113,3.93141,0,464.32001,28,0,1,18,0,0,0,4,4,0,1,30,20.258783,12.438793,13.477096,5.507568,0,0.389835,5.90689,144,1.637594,2.232929,-2.232929,0.097333,0.160863,103.96352,89.185226,69.926697,11.190562,10.324173,0,0,36.764713,43.624847,21.050619,9.42104,0,0,15.278809,0.937665,0.307112,0.037199,0.062335,0.692888,0.025136,385.12723,126.14003,15.278809,25.602982,284.59018,10.324173,2.233,-2.233,2.233,-2.233,0.097179,0.16077,0.937665,0.307112,0.037199,0.062335,0.692888,0.025136,385.12723,126.14003,15.278809,25.602982,284.59018,10.324173,0.097179,0.16077,22.68,10.346939,5.201601,19.144941,8.676467,4.341288,5.932516,55.906689,28.969313,11.030018,5,0,0,1,13,59.647629,0,0,0,256.61139,65.70253,13.566921,3.9246,25.385227,3.286313,50.21402,0,3.185575,176.15918,0,91.271027,0,96.389549,11.11508,32.999664,78.376038,0,28.447561,3.055105,88.215919,0.284521,214.51208,120.33,0.913736,410.73022,508.15558,5.54248,6.291466,-224.44246,-1623.667,65.262779,-8.93874,8.40482,-5.4596,139.30498,57.97179,4.115692,64.34507,0.171528,-3.751477,-1.255064,8.285482,0.225107,9.786172,60.229374,6.059287,-226.24413,-1613.432,2.84536,-9.25032,8.60761,-5.54362,0.766031,9263.6475,4.466654,7.162259,-205.39442,-1587.2228,48.783421,-9.19727,8.88515,-5.88821,670.17529,453.20203,216.97327,611.91376,58.261486,1012.0001,484.50128,236.22876,527.49878,0.676244,0.323756,0.913065,0.086935,1.510053,0.722947,418.42169,1.25928,0.07402,3.858003,2.30477,1.049631,368.71875
mol2863,OCC1OC(=CC(O)C1O)C(OC)=N,195.5,7,0.428571,0.75,4,2.607539,7.32986,295,21,0,27,44.666607,1.654319,13,7,0.259259,0,27,2,8,0.296296,25,0,7.674645,5.016508,4.081748,1.946923,0,203.194,14,0,0,8,0,0,0,1,5,0,0,14,10.715178,5.300965,6.595754,2.224745,0,0.591673,4.807355,66,2.589711,2.120946,-2.120946,0.099164,0.184988,24.997658,53.339767,23.173306,21.568544,30.972517,0,0,12.254904,0,0,0,0,12.196804,28.310133,0.654377,0.255118,0.195862,0.345623,0.744882,0.149761,135.33418,52.761841,40.506939,71.479454,154.05179,30.972517,2.121,-2.121,2.121,-2.121,0.09901,0.184818,0.654377,0.255118,0.195862,0.345623,0.744882,0.149761,135.33418,52.761841,40.506939,71.479454,154.05179,30.972517,0.09901,0.184818,12.071428,5.185596,2.75,10.611675,4.509883,2.372084,3.418387,27.858309,18.043692,4.712576,4,0,0,4,6,0,0,0,0,98.900955,26.415564,58.443253,-1.39313,76.155678,4.814601,41.405724,20.926258,0,40.627296,0,49.315151,0,0,4.67911,21.999775,76.155678,31.671967,24.649376,0,17.643185,25.74086,35.383869,103,0.831885,206.81363,244.25726,-1.259,2.983976,-130.61885,-698.3501,-186.71729,-9.79146,9.79146,-0.05945,40.598839,7.881836,4.097712,25.232889,0.011768,-8.938663,0.598675,1.362432,1.181137,5.511238,21.135178,2.225434,-131.1933,-692.63336,-189.87633,-9.76739,9.76739,0.03568,1.038261,1492.9742,2.710633,3.027056,-120.4669,-684.30646,-171.90715,-9.86265,9.86265,-0.25778,400.5188,306.31287,94.205948,250.68309,149.83572,649.68958,199.81082,212.10692,449.87878,0.76479,0.23521,0.625896,0.374104,1.62212,0.49888,216.87177,1.152261,0.128317,2.410403,1.761436,0.863439,176.34375
mol295,O=C(OC(COc1ccc(cc1)C=CC(=O)c1ccccc1)COc1ccc(cc1)C(=O)C=Cc1ccccc1)c1ccc(OC)cc1,74,26,0.5,1,13,4.447644,10.871977,11272,69,30,82,109.03441,1.329688,34,17,0.197674,30,86,5,19,0.22093,51,0,26.360409,23.50267,15.323503,12.673332,1,638.716,48,0,0,41,0,0,0,0,7,0,0,52,33.555622,27.727194,23.461861,17.981462,0,0.265377,6.70044,240,1.020513,3.407839,-3.407839,0.086332,0.102092,31.623276,200.30127,4.904929,16.917038,0,14.708499,0,151.47592,171.56865,0,0,0,40.700764,10.015024,0.898127,0.581986,0.07897,0.101873,0.418014,0.022903,576.79108,373.76038,50.715786,65.424286,268.45502,14.708499,3.406,-3.408,3.406,-3.408,0.086318,0.102113,0.898127,0.581986,0.07897,0.101873,0.418014,0.022903,576.79108,373.76038,50.715786,65.424286,268.45502,14.708499,0.086318,0.102113,39.213017,21.507786,13.494898,27.420359,14.916666,9.306255,8.521257,100.44496,47.707039,18.706989,3,0,0,0,35,40.700764,0,0,0,510.29745,67.016121,0,8.1708,32.999664,19.120686,17.468536,41.852516,87.514526,35.383869,0,423.43643,35.286369,15.730285,18.568451,82.58654,32.999664,0,38.126808,0,423.43643,96.259575,35.383869,88.129997,0.716158,642.21539,891.86499,8.88948,4.575641,-345.01587,-3040.0911,-90.648537,-9.02732,9.02732,-0.68359,166.05922,29.127468,-1.205714,112.53113,0.109887,-5.146982,2.998956,8.291356,0.747215,13.000415,113.73685,4.161051,-345.73749,-3009.5974,-87.091766,-9.07883,9.07883,-0.4775,0.389714,39394.004,7.853462,4.126105,-322.31564,-3001.5813,-86.492622,-9.1383,9.1383,-0.70771,1123.3647,622.61365,500.7511,1026.5864,96.778259,2120.6221,1706.5597,121.86253,414.06229,0.55424,0.44576,0.91385,0.08615,1.887741,1.51915,693.16223,1.003309,0.025999,6.863043,4.305954,1.106617,636.60938
mol2776,O=[N+]([O-])C=1C=CC=2C(=NC(c3ccccc3)=C=2OC(=O)C)C=1,191,10,0.5,1,5,3.116713,8.647727,1012,34,6,33,54.411259,1.648826,11,5,0.142857,6,35,7,5,0.142857,22,0,11.646222,9.118802,6.547059,4.898717,1,295.27399,22,0,0,16,0,0,0,2,4,0,0,24,15.68987,10.698306,10.558551,6.860173,0,0.46637,5.584962,116,1.723764,1.687262,-1.687262,0.162568,0.158746,58.262184,38.151123,21.857622,0,0,21.408051,0,12.254904,63.483059,0,0,5.682576,50.001724,0,0.715633,0.484772,0.2054,0.284367,0.515228,0.078967,194.0089,131.42227,55.684299,77.092354,139.67897,21.408051,1.589,-1.588,1.589,-1.588,0.171806,0.166247,0.715633,0.507826,0.2054,0.284367,0.492174,0.078967,194.0089,137.67224,55.684299,77.092354,133.429,21.408051,0.171806,0.166247,16.84375,7.266436,3.753086,11.34816,4.794584,2.439065,2.473169,40.902721,17.475277,7.889271,2,0,0,0,12,19.249496,0,0,0,164.32152,79.700478,0,2.6427,0,17.587828,34.862103,50.935009,3.185575,29.502806,0,141.14548,0,33.326015,7.95014,41.94772,16.78553,50.935009,15.902852,0,141.14548,10.502212,33.326015,84.480003,0.798237,271.10123,369.90775,3.604,8.832785,-168.64201,-1061.1871,50.49474,-9.38256,8.98695,-5.89372,172.54826,71.667717,-5.643206,30.931427,2.243067,-7.194715,-2.760511,38.783066,58.501369,31.683496,36.574631,8.402182,-169.02591,-1052.8047,29.86808,-9.50062,9.05007,-5.86279,1.378682,4050.512,3.703756,8.399866,-154.32532,-1036.6722,18.35471,-9.47402,9.11987,-6.01911,511.45288,291.39429,220.05859,378.00012,133.45276,491.58215,371.0188,71.335693,120.56337,0.569738,0.430262,0.739071,0.260929,0.961149,0.725421,295.00946,1.109206,0.031626,3.228401,2.216296,0.574133,266.20312
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mol2355,O=C1N2CCc3ccccc3C2Cc2ccccc12,172.5,9,0.444444,0.8,5,2.845685,8.222848,624,35,12,34,44.883511,1.320103,15,0,0,12,37,1,0,0,24,0,10.672935,9.817473,6.810888,5.808731,0,249.31299,19,0,0,17,0,0,0,1,1,0,0,22,12.819627,11.242276,9.343337,7.691072,0,0.534751,5.459432,108,1.570611,1.171444,-1.171444,0.217974,0.282314,40.993179,41.534435,0,0,0,12.949531,0,36.28315,85.784325,0,0,0,13.566921,0,0.885266,0.586878,0.058703,0.114734,0.413121,0.056032,204.59509,135.6344,13.566921,26.516451,95.477142,12.949531,1.172,-1.17,1.172,-1.17,0.217577,0.282906,0.885266,0.586878,0.058703,0.114734,0.413121,0.056032,204.59509,135.6344,13.566921,26.516451,95.477142,12.949531,0.217577,0.282906,12.719008,5.080078,2.086012,9.22513,3.612895,1.460853,1.75418,41.823895,19.336105,7.548296,1,0,0,0,16,13.566921,0,0,0,193.91817,12.949531,0,3.07774,0,8.383098,0,18.439579,36.604515,37.736813,0,141.14548,3.981969,0,7.41805,23.862217,3.124314,0,16.724268,0,178.88228,23.698362,0,20.309999,0.69781,231.11154,357.27927,3.123,3.546842,-126.17851,-854.72937,21.17462,-9.31059,9.31059,-0.18806,56.891041,4.120141,0.857307,48.650219,0.072399,-1.654638,0.874264,5.296889,0.10624,-2.122872,47.792915,3.417472,-126.36736,-848.5495,17.99896,-9.462,9.462,-0.37379,0.516009,2611.0674,3.236209,3.435337,-117.12144,-836.77588,9.73061,-9.10543,9.10543,-0.31516,463.70288,281.59369,182.10921,428.46585,35.237045,330.0278,213.06776,99.484474,116.96002,0.607272,0.392728,0.924009,0.075991,0.711723,0.459492,265.11075,0.978417,0.030417,3.10587,1.763375,0.54168,254.8125
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mol3986,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1[nH0]ccc[nH0]1,279,13,0.461538,0.857143,7,3.408324,9.229885,1793,47,12,41,71.033348,1.732521,14,5,0.113636,12,44,5,6,0.136364,27,0,14.171367,10.118802,8.008474,4.282692,0,362.349,27,0,0,18,0,0,0,6,3,0,0,30,18.965891,11.853006,13.075387,6.058078,0,0.410248,5.90689,146,1.459991,2.530817,-2.530817,0.108624,0.141592,71.735214,53.698238,15.318564,8.619013,26.005747,25.899061,0,41.255722,36.764713,0,9.42104,15.377398,27.133842,7.767541,0.69857,0.406259,0.148317,0.30143,0.593741,0.153113,236.8125,137.72026,50.278778,102.18359,201.27585,51.904808,2.529,-2.53,2.529,-2.53,0.108739,0.141502,0.69857,0.356861,0.148317,0.30143,0.643139,0.153113,236.8125,120.97434,50.278778,102.18359,218.02176,51.904808,0.108739,0.141502,20.280001,8.788534,4.024724,13.693445,5.836372,2.639833,2.960002,50.021103,23.160898,9.580436,6,0,0,3,12,47.920033,0,0,15.103616,180.46606,63.438259,13.566921,1.2039,21.012543,64.856125,47.724434,25.385227,3.185575,55.931343,0,145.10242,0,4.65584,9.87162,47.724434,50.234066,46.39777,9.556725,27.910019,139.85899,13.274315,32.897186,119.81,0.802496,338.99609,451.52737,0.155,8.199624,-203.64561,-1471.1981,68.127007,-8.49476,8.49476,-0.89582,93.028893,30.350096,-3.181523,47.073635,0.018142,-10.085311,0.228117,3.816325,0.80868,11.542578,50.255157,7.596273,-204.08012,-1462.8269,15.15145,-8.6491,8.6491,-0.94968,1.089463,5622.4111,3.939107,8.049692,-182.14377,-1432.7629,16.081421,-8.38225,8.38225,-1.04213,593.26447,380.63559,200.94913,436.7059,156.55859,962.62738,508.40131,179.68646,454.2261,0.641595,0.338718,0.736107,0.263893,1.622594,0.856956,355.44742,1.136113,0.182864,3.473734,2.183965,1.48546,318.9375
mol1186,S=C(N)NCc1ccccc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)(C)C,123.5,7,0.428571,0.75,4,2.643524,8.260883,569,38,6,59,90.637375,1.536227,32,13,0.220339,6,59,2,13,0.220339,51,0,17.59844,13.585422,9.417576,6.853389,0,396.552,27,0,0,20,0,0,0,2,4,0,1,27,20.880468,14.466255,12.283311,7.858555,0,0.380947,5.754888,134,0,2.499228,-2.499228,0.106215,0.154561,107.03082,21.326929,57.24155,0,20.648346,14.708499,0,126.51618,61.274521,0,0,0,13.703812,24.689957,0.835062,0.505846,0.085865,0.164938,0.494154,0.079073,373.38998,226.18446,38.393768,73.75061,220.95615,35.356846,2.501,-2.497,2.501,-2.497,0.105958,0.154586,0.835062,0.505846,0.085865,0.164938,0.494154,0.079073,373.38998,226.18446,38.393768,73.75061,220.95615,35.356846,0.105958,0.154586,25.037037,10.15625,7.735537,22.66254,9.156296,6.95323,7.685368,64.845375,38.996624,10.98563,5,0,0,5,18,33.888268,0,0,23.425066,282.4183,27.875124,40.700764,2.864,76.293167,8.029985,34.862103,25.385227,7.596371,0,0,88.215919,37.736813,230.26169,11.04997,34.862103,25.385227,47.806774,3.185575,32.897186,144.3923,8.029985,211.8221,136.89999,0.727251,447.14059,545.27502,3.002,6.962669,-212.16882,-1731.5046,-167.83623,-8.32149,8.32149,0.07724,80.083641,15.999866,-6.856338,36.640148,0.016214,5.700416,1.063153,7.499116,3.624509,18.865147,43.496483,5.745036,-214.319,-1711.5817,-119.40675,-8.71735,8.71735,-0.06754,0.500873,8942.5361,4.748761,7.304376,-197.27078,-1704.2284,-153.8831,-8.56624,8.56624,-0.45687,678.66058,484.60623,194.05434,596.79132,81.86924,1212.0002,484.55368,290.55191,727.44653,0.714063,0.285937,0.879366,0.120634,1.785871,0.713985,461.41602,0.995736,0.086069,4.55122,1.666373,1.335217,398.25
mol2614,S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)COc1ccccc1,183.5,15,0.466667,0.875,8,3.646322,8.951452,1701,36,17,38,70.951004,1.867132,13,5,0.121951,17,41,1,5,0.121951,23,0,13.718953,8.98061,8.382022,4.37428,0,355.37799,25,0,0,16,0,0,0,5,3,0,1,28,17.225405,10.53517,12.20351,6.191072,0,0.435133,5.807355,134,1.240201,1.9656,-1.9656,0.137944,0.171421,24.509808,63.671185,28.692327,11.190562,13.166624,6.699551,0,51.228157,56.52533,18.842079,0,3.875355,33.931049,2.503756,0.808864,0.530136,0.128036,0.191136,0.469864,0.0631,254.65945,166.90572,40.310158,60.176334,147.93005,19.866175,1.967,-1.966,1.967,-1.966,0.137773,0.171414,0.808864,0.530136,0.128036,0.191136,0.469864,0.0631,254.65945,166.90572,40.310158,60.176334,147.93005,19.866175,0.137773,0.171414,18.367348,8.34714,4.295858,13.877055,6.227347,3.174625,3.45669,47.634308,22.303692,9.308352,2,0,0,1,14,18.842079,0,0,9.42104,199.00774,75.950066,0,3.2472,10.999887,60.076431,0,50.935009,5.513495,0.693079,0,158.78867,2.347128,61.145977,9.21681,7.085616,46.102474,51.628086,13.104051,20.644976,179.71492,0,32.21954,97.790001,0.84176,314.83578,422.18442,3.329,5.878587,-191.22162,-1276.3782,153.46036,-9.05662,9.05662,-1.60464,68.960007,16.70834,1.263501,41.738758,0.013791,-4.123866,-0.536779,5.976361,0.82813,5.059537,40.475258,5.748351,-193.13162,-1272.8456,106.4878,-9.29837,9.29837,-1.61453,1.110706,7343.1021,4.545635,6.194373,-172.03293,-1241.2161,116.74725,-9.51888,9.51888,-1.76707,584.38263,292.40134,291.98129,485.50366,98.878975,575.15344,574.03528,0.420025,1.118171,0.500359,0.499641,0.830798,0.169202,0.984207,0.982293,346.05969,1.155525,0.093403,4.256192,1.540222,1.30077,307.54688
mol2753,O=C1Oc2ccccc2C(N)=C1CN1CCCCC1,189.5,10,0.5,1,5,3.033671,8.202369,688,30,6,37,55.087765,1.488859,18,3,0.076923,6,39,2,3,0.076923,31,0,10.893103,9.052042,6.780634,4.930903,0,258.32098,19,0,0,15,0,0,0,2,2,0,0,21,13.242276,9.957819,9.25402,6.058078,0,0.518758,5.392317,100,1.631754,1.465651,-1.465651,0.203007,0.205578,73.285049,27.728603,17.238026,0,0,14.708499,0,56.042179,45.466026,0,0,0,16.070677,6.651119,0.854465,0.483028,0.088346,0.145535,0.516972,0.057189,219.75989,124.23,22.721796,37.430294,132.96017,14.708499,1.47,-1.465,1.47,-1.465,0.202721,0.205461,0.854465,0.483028,0.088346,0.145535,0.516972,0.057189,219.75989,124.23,22.721796,37.430294,132.96017,14.708499,0.202721,0.205461,13.959184,6.185494,3.029586,10.784314,4.704652,2.276293,2.670339,42.206272,23.871725,7.356726,2,0,0,1,12,13.566921,0,0,17.742489,175.97507,32.370327,0,1.7613,43.897076,10.869778,23.862217,55.318733,3.185575,3.185575,0,73.329483,56.605217,5.243428,7.34754,23.862217,14.124202,0,11.614578,35.653934,127.17796,63.064198,0,55.560001,0.71865,257.19019,359.45312,2.416,6.691634,-139.75203,-938.84967,-36.674671,-8.7986,8.7986,-0.63662,59.96352,22.271809,1.873685,43.168518,0.01803,-3.586261,1.01014,3.762921,0.327444,-10.267897,41.294834,5.539488,-140.10918,-931.80988,-35.094559,-9.10819,9.10819,-0.91122,0.800513,2976.2791,3.394353,6.52404,-128.63745,-919.82898,-45.846699,-8.68934,8.68934,-0.71744,480.14517,329.4295,150.71565,419.87756,60.26762,484.26138,220.79843,178.71385,263.46295,0.686104,0.313896,0.87448,0.12552,1.008573,0.459858,282.63116,1.008758,0.08015,3.436554,1.433903,0.972917,256.07812
mol1745,S=C(N[S+2]([O-])([O-])c1ccc(C)cc1)Nc1ccccc1,148.5,12,0.5,1,6,3.303986,8.325639,886,27,12,34,60.367798,1.775524,14,6,0.171429,12,35,1,6,0.171429,22,0,12.462139,8.196153,7.819168,4.232051,0,306.41,20,0,0,14,0,0,0,2,2,0,2,21,14.587576,9.673362,9.471164,6.02684,0,0.484648,5.392317,100,1.777894,1.383538,-1.383538,0.216407,0.27635,37.305965,78.391998,0,10.105608,0,4.184601,0,54.085037,81.140694,34.546043,0,0,0,0.136891,0.98559,0.566557,0.000456,0.01441,0.433443,0.013953,295.57535,169.90868,0.136891,4.321492,129.98817,4.184601,1.384,-1.385,1.384,-1.385,0.21604,0.275812,0.98559,0.566557,0.000456,0.01441,0.433443,0.013953,295.57535,169.90868,0.136891,4.321492,129.98817,4.184601,0.21604,0.275812,16.371881,7.319857,5.057851,14.3281,6.358496,4.369664,4.555258,43.579102,24.240898,8.419937,3,0,0,2,12,63.401035,0,0,13.757783,178.07805,29.971785,0,2.44232,16.404997,66.466957,6.640743,0,3.185575,1.550734,0,158.78867,0,81.274788,8.41642,48.171688,0,17.955732,3.185575,20.767498,158.78867,0.284521,85.158783,90.290001,0.809577,299.89685,378.48172,2.763,9.105916,-148.60173,-940.5354,16.243731,-8.75417,8.75417,-1.06588,45.562302,12.639609,-4.29956,37.085094,0.005354,-11.521887,0.579684,3.037871,1.074258,-7.785307,41.384651,9.921351,-151.60376,-933.44031,152.57799,-8.72617,8.72617,-2.03603,2.516436,4804.8081,3.959921,9.455044,-136.87517,-907.21857,17.08024,-8.64866,8.64866,-1.06653,538.17017,305.33588,232.8343,533.36755,4.802595,422.58484,322.47552,72.501549,100.10931,0.567359,0.432641,0.991076,0.008924,0.785225,0.599207,317.79926,1.068096,0.046736,4.291296,1.531829,0.927712,286.875
mol303,S=C(N1CCOCC1)C(=O)c1ccccc1,74.5,9,0.444444,0.8,5,2.908723,7.695256,448,22,6,29,47.756184,1.646765,13,3,0.1,6,30,2,3,0.1,22,0,9.703633,7.215179,5.660593,3.410684,0,235.30699,16,0,0,12,0,0,0,1,2,0,1,17,11.380469,8.096012,7.787694,4.483163,0,0.565101,5.087463,78,1.847867,1.22596,-1.22596,0.156777,0.307692,54.330345,68.291061,31.384512,8.458519,0,0,0,0,61.274521,0,0,0,13.566921,2.503756,0.932986,0.322527,0.067014,0.067014,0.677473,0,223.73895,77.3452,16.070677,16.070677,162.46443,0,1.223,-1.226,1.223,-1.226,0.156991,0.307504,0.932986,0.322527,0.067014,0.067014,0.677473,0,223.73895,77.3452,16.070677,16.070677,162.46443,0,0.156991,0.307504,12.456747,6.07438,3.25,10.474344,5.044229,2.673581,3.302187,35.392307,20.20569,6.639518,3,0,0,0,10,47.455189,0,0,0,165.96698,17.134132,0,1.3009,0,9.525273,10.999887,78.731674,27.047791,0,0,88.215919,0,45.192028,6.57635,34.862103,3.124314,0,3.185575,0,88.215919,85.132637,45.192028,61.630001,0.769365,239.80963,305.84552,0.783,4.436924,-119.52206,-714.11731,-16.799629,-8.69594,8.69594,-0.68363,46.46841,6.797458,4.576601,36.775875,0.045994,-2.92584,1.458009,3.100471,0.279732,-1.709396,32.199276,4.175761,-121.28361,-711.6134,-12.18483,-9.14211,9.14211,-0.74008,0.573487,2151.9407,3.024111,5.063366,-110.84135,-696.68884,-8.39787,-8.86264,8.86264,-1.04773,439.23856,319.20435,120.03422,399.02335,40.215225,390.38693,147.16194,199.17014,243.22498,0.726722,0.273278,0.908443,0.091557,0.888781,0.335039,253.73582,1.056373,0.132412,2.947286,1.273898,1.072472,222.75
mol4067,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1[nH0]cccc1,292,12,0.5,1,6,3.278449,9.133596,1553,46,12,40,66.108643,1.652716,14,4,0.093023,12,43,5,5,0.116279,26,0,13.801503,10.696153,7.898677,5.193376,0,346.34598,26,0,0,19,0,0,0,4,3,0,0,29,18.258783,12.560114,12.575387,7.374575,0,0.422289,5.857981,142,1.518267,2.23724,-2.23724,0.122487,0.160172,54.989304,64.663177,6.699551,8.619013,10.324173,25.899061,0,49.019615,49.019615,0,9.42104,3.875355,32.816418,7.767541,0.750297,0.470174,0.137596,0.249703,0.529826,0.112107,242.43132,151.91959,44.459312,80.682549,171.19427,36.223236,2.237,-2.237,2.237,-2.237,0.122485,0.160036,0.750297,0.470174,0.137596,0.249703,0.529826,0.112107,242.43132,151.91959,44.459312,80.682549,171.19427,36.223236,0.122485,0.160036,19.322235,8.163265,3.68,12.901512,5.354282,2.383012,2.656859,49.5811,21.180899,9.470167,5,0,0,2,13,42.237457,0,0,9.42104,187.29254,54.456234,13.566921,1.8965,21.012543,30.059845,47.724434,25.385227,5.942323,55.931343,0,145.96008,17.643185,2.756748,9.71925,47.724434,33.448536,46.39777,12.313473,8.000175,140.71664,30.9175,32.897186,94.889999,0.779504,323.11386,444.31583,1.838,6.490447,-191.24779,-1373.9344,56.872841,-8.8947,8.8947,-0.98192,96.802856,27.138588,-1.316675,49.600319,0.071773,-8.789644,0.352134,4.097625,0.560658,15.542423,50.916992,5.754045,-191.6431,-1362.5543,10.45432,-8.94541,8.94541,-1.00122,0.862631,5124.9556,3.846715,6.537391,-173.19283,-1340.3965,16.902719,-8.80232,8.80232,-1.06205,569.83838,353.52161,216.31676,449.51245,120.32589,790.82782,483.90057,137.20483,306.92722,0.620389,0.379611,0.788842,0.211158,1.387811,0.849189,341.73444,1.103452,0.147134,3.668406,1.846986,1.40713,313.875
mol2157,O=C(N)NN=C(O)C,164.5,5,0.4,0.666667,3,2.262315,5.61198,74,5,0,15,27.442099,1.829473,7,5,0.357143,0,14,2,6,0.428571,12,0,4.380026,2,1.91362,0.5,0,117.108,8,0,0,3,0,0,0,3,2,0,0,7,6.568914,2.154701,3.625898,0.57735,0,0.757878,3.807355,30,2.988944,1.319871,-1.319871,0.252862,0.265655,31.543835,0,0,38.806568,10.324173,0,17.440542,0,0,0,9.42104,17.442276,0,14.418659,0.57226,0.296147,0.228562,0.42774,0.703853,0.199177,79.771446,41.281975,31.860935,59.625648,98.11512,27.764715,1.32,-1.321,1.32,-1.321,0.25303,0.265708,0.57226,0.296147,0.228562,0.42774,0.703853,0.199177,79.771446,41.281975,31.860935,59.625648,98.11512,27.764715,0.25303,0.265708,8,3.9375,7.2,6.185796,2.916,5.13216,2.254723,14.851551,8.610449,2.66856,3,0,0,3,1,22.987961,0,0,27.163528,29.408449,30.390074,13.566921,-0.4539,50.785416,9.644557,0,25.385227,0,16.663008,0,0,0,57.188232,2.84569,23.862217,16.663008,43.273457,0,32.897186,0,9.644557,33.326015,87.709999,0.858041,139.39709,136.48297,-0.593,3.290273,-75.521225,-287.04297,-46.31271,-9.12672,9.12672,0.6868,11.937284,6.810638,-6.410145,0.990015,0.000121,-5.974064,0.396699,0.180989,0.946807,3.558823,7.40016,3.702721,-75.832169,-287.91052,-58.625759,-9.23515,9.23515,0.55641,0.529688,572.54315,2.211113,4.036097,-66.652771,-275.16885,-55.63036,-8.83808,8.83808,0.47636,285.80759,199.90993,85.897667,158.59392,127.21367,263.8811,113.47082,114.01225,150.41028,0.699456,0.300544,0.554897,0.445103,0.923282,0.397018,135.10214,1.114817,0.022009,2.201829,1.111413,0.326647,105.04688
mol3138,O=C1c2ccccc2C(=O)c2c(N)c(ccc12)C=NNc1ccccc1,210,14,0.5,1,7,3.528085,9.082518,1739,46,18,41,62.062721,1.513725,15,4,0.090909,18,44,3,5,0.113636,23,0,13.769263,11.428204,8.116121,6.687393,0,341.37,26,0,0,21,0,0,0,3,2,0,0,29,18.095648,13.681434,12.664703,9.524405,0,0.422289,5.857981,140,1.349506,1.849177,-1.849177,0.106001,0.162858,22.233261,70.139084,17.238026,25.536053,0,0,0,36.764713,98.03923,0,3.875355,9.42104,27.133842,6.651119,0.863717,0.573713,0.136283,0.136283,0.426287,0,273.82571,181.8853,43.206001,43.206001,135.14642,0,1.849,-1.849,1.849,-1.849,0.106003,0.162791,0.863717,0.573713,0.136283,0.136283,0.426287,0,273.82571,181.8853,43.206001,43.206001,135.14642,0,0.106003,0.162791,19.322235,8.56633,3.938169,12.814275,5.578866,2.531545,2.749581,51.865894,18.314104,9.952736,3,0,0,2,17,36.554882,0,0,27.163528,205.23564,30.316141,0,3.4902,32.897186,29.263451,17.214357,0,63.652306,16.663008,0,194.07503,0,5.513495,10.18201,47.724434,16.663008,0,15.927875,23.401724,226.97221,11.375222,17.214357,84.550003,0.741842,317.03174,460.1651,4.313,2.853661,-180.13258,-1254.5029,67.04953,-8.35826,8.35826,-1.35132,103.00008,15.649883,-0.076864,69.086731,0.001024,-3.522804,2.058967,4.87804,1.4238,11.325434,69.163597,2.329884,-180.35971,-1248.0021,62.537258,-8.575831,8.575831,-1.30023,0.197289,7841.8022,4.792866,2.751518,-164.36949,-1228.801,54.58926,-8.43857,8.43857,-1.44746,593.5705,334.65744,258.91306,538.69421,54.876301,618.78162,478.73022,75.744392,140.05138,0.563804,0.436196,0.907549,0.092451,1.042474,0.806526,341.42957,1.028175,0.000095,4.975915,1.690484,0.048489,332.01562
mol1415,O=C(OC1CC(C)CCC1C(C)C)C(CC)C(=O)C=Cc1ccccc1,135,13,0.461538,0.857143,7,3.542444,9.106111,1821,38,6,58,70.966087,1.223553,32,12,0.20339,6,59,3,13,0.220339,50,0,16.481375,15.25663,9.893858,9.045783,1,356.50598,26,0,0,23,0,0,0,0,3,0,0,27,19.104084,16.396976,12.417923,10.446726,0,0.401762,5.754888,126,1.858597,1.757826,-1.757826,0.155351,0.176951,102.36926,39.028015,0,8.458519,0,14.708499,0,40.567383,157.22145,0,0,0,27.133842,2.503756,0.88687,0.580183,0.075608,0.11313,0.419817,0.037523,347.64462,227.42642,29.637598,44.346096,164.5643,14.708499,1.754,-1.758,1.754,-1.758,0.155644,0.176906,0.88687,0.580183,0.075608,0.11313,0.419817,0.037523,347.64462,227.42642,29.637598,44.346096,164.5643,14.708499,0.155644,0.176906,22.29081,11.111111,6.842975,18.234566,9.011798,5.516193,6.320239,64.223373,38.814625,10.683789,2,0,0,0,21,27.133842,0,0,0,311.02844,25.670774,0,5.2991,0,13.433075,65.19297,0,20.82876,0,0,105.85911,93.116806,133.30406,10.5487,58.724319,0,17.643185,9.654224,0,181.33273,31.07626,133.30406,43.369999,0.663406,391.99072,537.38721,6.441,4.059855,-188.53873,-1567.7472,-128.78931,-9.51526,9.51526,-0.64608,60.562737,9.278079,-1.330001,43.577049,0.029272,-0.087292,0.35275,5.646382,0.228589,1.679207,44.907051,4.086725,-189.10078,-1543.557,-96.24192,-9.39228,9.39228,-0.6476,0.604079,6381.2915,4.230784,3.863907,-177.80525,-1546.2784,-118.7811,-9.60794,9.60794,-0.74489,660.46466,442.5654,217.89926,623.10626,37.358402,776.2597,383.06689,224.66614,393.19281,0.670082,0.329918,0.943436,0.056564,1.175324,0.579996,436.84442,0.921539,0.10117,3.744069,2.37489,1.190882,386.85938
mol958,N=1NC=C(C=1)c1ccccc1C=C,113.5,6,0.5,1,3,2.47747,7.108898,237,16,6,23,30.768896,1.337778,10,2,0.083333,6,24,3,3,0.125,15,0,7.195772,6.248559,4.122105,3.351624,0,170.215,13,0,0,11,0,0,0,2,0,0,0,14,9.096012,7.681799,6.415015,4.915015,0,0.647727,4.807355,64,1.954736,0.807423,-0.807423,0.190961,0.252302,18.954454,55.134388,0,8.619013,0,0,0,4.417079,83.57579,0,3.875355,9.42104,0,0,0.948798,0.550494,0.051202,0.051202,0.449506,0,174.57608,101.28926,9.42104,9.42104,82.707855,0,0.806,-0.807,0.806,-0.807,0.191067,0.252788,0.948798,0.550494,0.051202,0.051202,0.449506,0,174.57608,101.28926,9.42104,9.42104,82.707855,0,0.191067,0.252788,9.551021,4.481482,2.083333,5.996184,2.689887,1.202965,1.240697,28.22793,11.59207,5.309023,1,0,0,1,11,9.42104,0,0,9.42104,155.67555,0,0,2.2595,17.888229,0,17.214357,0,6.37115,16.663008,0,90.972672,17.643185,32.100792,5.61377,0,16.663008,17.888229,6.37115,3.185575,87.787094,17.643185,49.315151,24.389999,0.680198,183.99712,250.24333,4.771,6.9239,-84.188995,-448.72046,151.18587,-9.95115,8.90161,-5.85633,138.87296,52.66959,0.090763,19.204298,0.023902,-6.822751,1.377747,37.100983,59.811203,28.496439,19.113535,6.720334,-84.305313,-445.97644,122.50574,-9.81899,9.35811,-5.97344,0.558487,1151.2708,2.608432,6.21617,-76.414764,-435.5062,135.92326,-10.0259,9.37187,-6.10671,370.82758,207.8394,162.98817,370.82758,0,164.40097,128.76067,44.851231,35.640312,0.560475,0.439525,1,0,0.443335,0.347225,200.56212,0.945951,0.077512,2.11938,1.878456,0.590056,178.875
mol3530,N(=Nc1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1)c1ccccc1,233,21,0.47619,0.909091,11,4.145911,9.444552,3375,39,24,48,67.470673,1.405639,18,6,0.117647,24,51,3,9,0.176471,24,0,16.075586,13.392304,9.405743,7.464102,0,390.44998,30,0,0,24,0,0,0,6,0,0,0,33,20.434664,16.192024,14.848469,10.898979,0,0.378242,6.044394,150,1.020886,1.655972,-1.655972,0.052113,0.090165,0,116.97426,0,0,0,0,0,147.05885,73.529427,56.526237,0,0,0,0,1,0.703178,0,0,0.296822,0,394.08878,277.1145,0,0,116.97426,0,1.656,-1.654,1.656,-1.654,0.051932,0.090085,1,0.703178,0,0,0.296822,0,394.08878,277.1145,0,0,116.97426,0,0.051932,0.090085,23.168043,12.888889,8.138409,14.675838,8.023123,5.003533,3.924868,60.842274,23.637726,11.832234,6,0,0,0,18,56.526237,0,0,0,284.55292,40.197308,0,8.9328,0,0,0,0,0,99.978043,0,317.57733,0,16.540485,11.8296,0,99.978043,0,0,16.540485,317.57733,0,0,74.160004,0.715409,394.08878,545.77197,7.924,0.611013,-197.55219,-1381.725,263.02225,-8.90325,8.90325,-0.76195,84.542389,2.053447,-2.855639,59.022678,0.076427,0.901865,-0.166104,5.912219,0.451309,17.643719,61.878319,0.546309,-197.77354,-1383.7422,204.42126,-8.97795,8.97795,-0.68972,0.03372,17536.115,6.701685,0.152171,-177.29106,-1351.4221,230.68349,-8.98417,8.98417,-0.7348,749.48737,388.69794,360.78943,749.48737,0,643.68378,596.74573,27.908495,46.938046,0.518618,0.481382,1,0,0.858832,0.796205,433.71848,1.008182,0.011036,7.016808,1.305049,0.737124,387.28125
mol3743,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccc(OC)cc1,250,14,0.5,1,7,3.465517,9.33137,1980,50,12,45,72.652969,1.61451,17,6,0.125,12,48,5,7,0.145833,31,0,15.262538,12.196153,8.561936,5.726068,0,375.384,28,0,0,21,0,0,0,3,4,0,0,31,19.836134,14.137464,13.507239,8.09932,0,0.398935,5.954197,152,1.470031,2.400363,-2.400363,0.114143,0.149287,63.241043,79.2183,6.699551,8.619013,10.324173,25.899061,0,51.228157,61.274521,0,9.42104,3.875355,27.133842,10.271297,0.783028,0.456892,0.115565,0.216972,0.543108,0.101407,279.70163,163.20421,41.280491,77.503731,194.00114,36.223236,2.398,-2.399,2.398,-2.399,0.114262,0.149229,0.783028,0.456892,0.115565,0.216972,0.543108,0.101407,279.70163,163.20421,41.280491,77.503731,194.00114,36.223236,0.114262,0.149229,21.240376,9.013333,4.125977,14.708885,6.149443,2.785248,3.230409,54.803482,25.056519,10.29051,4,0,0,2,15,36.554882,0,0,9.42104,220.6685,58.71896,13.566921,2.5101,32.012432,13.274315,47.724434,25.385227,6.37115,91.315216,0,146.3889,17.643185,8.000175,10.59495,47.724434,27.662895,46.39777,17.985727,8.000175,141.14548,30.9175,68.281059,91.230003,0.768471,357.20535,488.48196,3.065,6.894869,-209.06972,-1547.8811,6.35981,-8.68581,8.68581,-0.99453,109.60899,32.050484,-0.856887,55.962948,0.035306,-8.040757,0.57355,4.711077,0.627185,16.275629,56.819836,6.232783,-209.56593,-1535.528,-36.028118,-8.81132,8.81132,-1.01215,1.149386,6927.918,4.295992,6.929567,-191.1747,-1515.6504,-29.094931,-8.67141,8.67141,-1.04946,626.35339,407.08984,219.26357,508.96353,117.3899,976.20148,526.01331,187.82628,450.18817,0.649936,0.350064,0.812582,0.187418,1.558547,0.839803,378.31451,1.082481,0.098852,4.240325,1.892134,1.333189,346.78125
mol570,Clc1ccc2oc3CCC(C)c4cc(oc4c3c2c1)C,92.5,8,0.5,1,4,2.809663,8.386563,698,37,14,35,49.434677,1.412419,15,2,0.052632,15,38,0,2,0.052632,23,0,12.251355,10.300965,7.326654,5.943211,0,286.758,20,0,0,17,1,0,0,0,2,0,0,23,13.853006,11.438793,9.63103,7.420687,0,0.514816,5.523562,116,1.637446,1.226886,-1.226886,0.116109,0.374575,64.557388,19.270084,33.834076,0,0,0,0,76.468605,48.329624,0,0,0,0,5.007512,0.979765,0.524537,0.020235,0.020235,0.475463,0,242.45978,129.80574,5.007512,5.007512,117.66154,0,1.228,-1.227,1.228,-1.227,0.115635,0.374898,0.979765,0.524537,0.020235,0.020235,0.475463,0,242.45978,129.80574,5.007512,5.007512,117.66154,0,0.115635,0.374898,13.648394,5.025306,2.2032,10.811134,3.928179,1.70553,2.123403,43.705894,20.650105,8.028102,0,0,0,0,14,0,0,0,0,196.60371,38.841591,0,5.73059,0,0,0,0,14.083217,37.883099,4.410796,90.116913,18.868406,105.80067,8.0739,19.014692,0,0,18.494013,19.544178,108.30955,0,105.80067,26.280001,0.763718,247.46729,375.47626,4.547,2.349574,-147.24762,-971.76019,-2.72465,-8.24269,8.24269,-0.47243,25.012423,6.868749,-2.928868,20.656433,0.002878,-2.538611,-0.030357,2.291309,0.152352,-4.776589,23.5853,2.329867,-146.74295,-964.6095,-39.971142,-8.47425,8.47425,-0.70692,0.71565,3285.717,3.38499,1.765256,-136.51511,-955.16211,-21.782801,-8.33428,8.33428,-0.51632,492.68356,302.4476,190.23596,481.17996,11.50359,371.40564,233.41953,112.21162,137.98611,0.613878,0.386122,0.976651,0.023349,0.753842,0.473772,291.1192,1.052202,0.076297,2.774979,2.257845,0.766501,272.53125
mol3567,BrC(c1ccccc1)=C(Br)C(Br)=C(Br)c1ccccc1,236,11,0.454545,0.833333,6,3.192172,8.345868,842,30,12,30,41.987438,1.399581,10,3,0.096774,12,31,2,5,0.16129,17,0,16.629347,8.773502,8.99929,5.071367,0,521.87201,20,0,4,16,0,0,0,0,0,0,0,21,14.53517,10.53517,9.609061,7.29966,0,0.484648,5.392317,98,1.87787,0.794998,-0.794998,0.078462,0.077638,9.008831,42.653858,0,0,0,0,0,178.91647,122.54904,0,0,0,0,0,1,0.8537,0,0,0.1463,0,353.1282,301.46552,0,0,51.662693,0,0.794,-0.798,0.794,-0.798,0.078086,0.077694,1,0.8537,0,0,0.1463,0,353.1282,301.46552,0,0,51.662693,0,0.078086,0.077694,16.371881,7.852041,4.25,19.153671,9.263119,5.044306,8.871137,47.027931,16.09207,9.838546,0,0,0,0,20,0,0,0,0,346.01025,0,0,7.3036,0,0,0,0,6.37115,6.110209,0,182.54205,0,183.81638,10.2432,0,0,0,12.481359,6.110209,176.43184,0,183.81638,0,1.170885,353.1282,445.70734,8.662,2.363717,-156.00726,-938.237,102.61159,-9.72356,9.72356,-0.5349,65.493668,3.707688,0.744134,35.169697,0.003899,-0.211663,-1.653934,5.828644,0.022515,22.437677,34.425564,2.648447,-155.05386,-934.32593,91.302292,-9.62898,9.62898,-0.72396,0.317755,5457.4727,3.233805,2.072772,-150.10313,-924.12244,112.99457,-9.81965,9.81965,-1.11171,552.58002,177.58176,374.99826,552.58002,0,140.99992,299.24863,197.41652,158.2487,0.321368,0.678632,1,0,0.255167,0.541548,356.34323,1.519693,0.140979,2.937219,1.846322,1.102843,343.40625
mol1583,S1c2[nH0][nH0]c([nH0]2N=C1C=Cc1ccccc1)COc1ccccc1,142,15,0.466667,0.875,8,3.64424,8.829968,1575,31,17,38,63.059628,1.659464,14,5,0.121951,17,41,2,6,0.146341,22,0,13.557158,10.13531,8.321182,5.085604,0,334.40298,24,0,0,18,0,0,0,4,1,0,1,27,16.192024,12.07914,11.882143,7.357738,0,0.448864,5.754888,126,1.185773,1.597814,-1.597814,0.136644,0.210869,0,68.173927,23.626905,11.190562,13.166624,0,0,58.733868,110.29414,18.842079,9.42104,0,0,2.503756,0.950403,0.632357,0.007924,0.049597,0.367643,0.041673,300.2825,199.79488,2.503756,15.670381,116.15802,13.166624,1.597,-1.599,1.597,-1.599,0.136506,0.210757,0.950403,0.632357,0.007924,0.049597,0.367643,0.041673,300.2825,199.79488,2.503756,15.670381,116.15802,13.166624,0.136506,0.210757,17.415638,8.589506,4.601177,12.322915,5.978418,3.164621,3.069648,49.117104,22.800898,9.627405,3,0,0,0,15,28.263119,0,0,0,233.72957,43.995075,0,3.8762,10.999887,36.224491,0,0,5.513495,17.356087,0,194.07503,17.643185,58.389229,9.5168,0,62.76548,0.693079,10.756924,0,215.00128,18.765091,32.21954,52.299999,0.769798,315.95291,434.40381,4.52,5.875963,-166.27097,-1100.1957,172.20969,-9.11038,9.11038,-1.35516,67.945663,22.130638,1.768095,39.674465,0.01586,-1.924899,0.157285,4.192133,0.171193,1.775278,37.906372,5.696923,-168.0484,-1097.6567,106.68543,-8.9488,8.9488,-1.30803,0.512503,7495.6548,4.734452,6.190301,-150.56041,-1071.8102,149.46909,-9.23072,9.23072,-1.71904,607.03656,297.23523,309.80133,588.05255,18.983997,474.68466,495.37234,12.566118,20.687695,0.48965,0.51035,0.968727,0.031273,0.78197,0.81605,348.1312,1.055471,0.036437,4.873379,1.895217,0.930251,316.82812