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
mol496,O=C(Nc1ccccc1C(=O)c1ccccc1)C,88,9,0.44444445,0.80000001,5,2.9593053,8.057869,606,25,12,31,44.87101,1.4474519,13,5,0.15625,12,32,2,5,0.15625,18,0,10.012649,8.6961527,5.6462822,4.7380338,0,239.27399,18,0,0,15,0,0,0,1,2,0,0,19,12.957819,10.250712,8.6815405,6.7103434,0,0.52150291,5.2479277,88,1.9489136,1.3785274,-1.3785274,0.16115004,0.23629354,35.960915,45.088024,0,17.077532,12.949531,0,0,24.509808,85.784325,0,0,0,27.133842,0.13689101,0.83823955,0.5532673,0.1096792,0.16176046,0.44673267,0.052081265,208.42061,137.56487,27.270733,40.220264,111.076,12.949531,1.3789999,-1.38,1.3789999,-1.38,0.16098621,0.23623188,0.83823955,0.5532673,0.1096792,0.16176046,0.44673267,0.052081265,208.42061,137.56487,27.270733,40.220264,111.076,12.949531,0.16098621,0.23623188,14.409972,6.9632001,3.9958377,9.663084,4.5480585,2.5592566,2.4415708,37.772308,16.787691,7.1494684,2,0,0,1,12,27.133842,0,0,5.6825762,176.10197,28.107601,0,2.8759999,0,28.957146,23.862217,0,30.233366,0,0,158.78867,0,36.082764,7.0620198,47.724434,0,0,6.37115,20.767498,158.78867,10.946395,33.326015,46.169998,0.71259981,248.64087,335.77612,2.71,3.016288,-127.767,-779.78333,-18.300949,-8.9243202,8.9243202,-0.59132999,61.376839,6.6160021,-2.8903618,41.00996,0.034841694,-1.1055235,1.5751495,3.4530759,2.3258083,8.6878119,43.900322,4.2298727,-128.00725,-778.07019,-16.841631,-9.2129097,9.2129097,-0.45489001,0.5906024,2574.1252,3.2799489,3.2060709,-118.22548,-763.27991,-24.40147,-8.7597599,8.7597599,-0.72075999,466.15454,280.85208,185.30246,406.19019,59.96434,387.29501,255.71739,95.549614,131.57762,0.60248709,0.39751294,0.87136382,0.12863618,0.83082968,0.54856783,262.69833,1.0219243,0.075318724,3.0664744,1.9236718,0.84157109,234.14062
mol1900,S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)N,155,8,0.5,1,4,2.7468469,7.7265177,424,24,5,28,54.831501,1.9582679,12,9,0.32142857,5,28,2,9,0.32142857,21,0,9.7057247,5.2071066,5.6434422,1.4571068,0,244.27499,16,0,0,8,0,0,0,4,3,0,1,16,12.292529,5.5938582,7.5232744,1.7071068,0,0.54356444,5,76,2.7455223,1.935091,-1.935091,0.17667782,0.18094465,25.592316,23.482065,39.31274,17.238026,0,14.708499,17.440542,39.471416,0,19.760618,9.4210396,13.566921,20.21804,9.1548758,0.69888216,0.44750455,0.17219527,0.30111781,0.55249548,0.12892255,174.27823,111.59291,42.939838,75.088875,137.77419,32.14904,1.931,-1.936,1.931,-1.936,0.1771103,0.18078512,0.69888216,0.44750455,0.17219527,0.30111781,0.55249548,0.12892255,174.27823,111.59291,42.939838,75.088875,137.77419,32.14904,0.1771103,0.18078512,14.0625,6.0743804,3.0297265,11.898311,5.0780392,2.5099561,3.7762554,31.787516,19.890484,5.9513035,3,0,0,2,5,36.554882,0,0,35.484978,104.82059,54.518974,0,0.062700003,65.794373,31.014997,10.999887,20.926258,27.047791,32.81308,0,0,0,91.735695,5.9359298,58.724319,18.439579,1.1219065,3.185575,35.225109,32.897186,33.501678,97.236732,113.23,0.86986607,249.3671,280.81909,0.461,3.1223269,-137.55995,-776.99091,-61.061668,-8.4168797,8.4168797,0.029279999,20.056089,7.8337212,-5.9656358,12.10296,0.00086557789,-2.601752,0.71918809,1.3613338,0.5440076,-1.9619784,18.068596,2.883049,-139.50726,-775.3208,-86.111801,-9.3252697,9.3252697,-0.31711,0.44137684,2228.2058,3.0202169,3.2956471,-123.52322,-752.10602,-74.767609,-8.8573103,8.8573103,-0.52989,443.24081,297.44467,145.79614,346.31662,96.92421,574.36566,282.26132,151.64854,292.10434,0.67106789,0.32893211,0.78132832,0.21867166,1.295832,0.63681257,250.82927,1.1488537,0.040229447,2.9937201,1.9647382,0.6004588,212.625
mol43,O=C1CC(c2ccccc21)C(=O)OC,44.5,7,0.42857143,0.75,4,2.5272348,7.333715,280,21,6,24,34.011185,1.4171326,10,3,0.12,6,25,2,3,0.12,17,0,7.818603,6.5938582,4.4371228,3.4165022,1,190.198,14,0,0,11,0,0,0,0,3,0,0,15,10.129392,7.4222851,6.736382,4.4663267,0,0.61744827,4.9068904,72,2.0760753,1.128909,-1.128909,0.23901136,0.28174001,48.703667,29.857702,0,8.458519,0,14.708499,0,2.2085397,49.019615,0,0,0,27.133842,2.503756,0.75713295,0.44287157,0.16231407,0.24286704,0.55712843,0.080552965,138.24805,80.865753,29.637598,44.346096,101.72839,14.708499,1.13,-1.128,1.13,-1.128,0.23893805,0.28191489,0.75713295,0.44287157,0.16231407,0.24286704,0.55712843,0.080552965,138.24805,80.865753,29.637598,44.346096,101.72839,14.708499,0.23893805,0.28191489,10.515555,4.2448978,1.8834721,7.5733685,2.9717793,1.290114,1.6075987,28.433929,14.76407,5.2156219,2,0,0,0,9,27.133842,0,0,0,121.32652,25.670774,0,1.5296,0,13.433075,34.862103,0,30.233366,35.383869,4.4107962,70.572739,18.868406,0,5.0146499,58.724319,0,0,10.781946,0,89.441139,13.433075,35.383869,43.369999,0.76036984,182.59415,250.13879,1.253,2.1666105,-108.7154,-578.77979,-91.112457,-9.9661999,9.9661999,-0.55000001,31.823618,9.4949322,-2.0111063,17.666636,0.018783879,-2.6395643,-0.047282234,1.8636513,0.13741043,2.8268964,19.677742,2.1000822,-109.02238,-575.01569,-94.358727,-9.8131399,9.8131399,-0.65464002,0.3881138,1238.1107,2.5513895,1.938632,-101.39577,-567.43079,-94.632187,-10.03634,10.03634,-0.61347997,380.30243,246.42705,133.87538,312.34152,67.960907,278.46255,151.01143,112.55167,127.45113,0.64797652,0.35202345,0.82129771,0.17870227,0.7322135,0.39708248,206.59572,1.0460317,0.24041681,2.2482219,1.5380497,1.1023552,181.82812
mol1924,O(C)c1ccccc1c1ccccc1OC,156,7,0.42857143,0.75,4,2.6779644,7.7306714,416,24,12,30,38.60078,1.2866926,14,5,0.16129032,12,31,0,5,0.16129032,19,0,9.4352989,8.6188021,5.1294456,3.9047005,0,214.26399,16,0,0,14,0,0,0,0,2,0,0,17,11.380469,9.9662552,7.8637033,5.6329932,0,0.56510133,5.0874629,78,2.0293689,1.1003729,-1.1003729,0.075949885,0.31562555,54.412395,76.632446,0,0,0,0,0,24.509808,73.529427,0,0,0,0,5.0075121,0.97860873,0.44019842,0.021391254,0.021391254,0.55980158,0,229.08408,103.04675,5.0075121,5.0075121,131.04483,0,1.102,-1.098,1.102,-1.098,0.076225042,0.31602913,0.97860873,0.44019842,0.021391254,0.021391254,0.55980158,0,229.08408,103.04675,5.0075121,5.0075121,131.04483,0,0.076225042,0.31602913,12.456747,6.0743804,2.8311112,9.0254297,4.2972898,1.9670902,2.4240556,35.579102,19.136898,6.5325923,0,0,0,0,12,0,0,0,0,202.20189,21.924551,0,3.3708,21.999775,0,0,0,0,70.767738,0,147.51663,0,10.486856,6.4981999,0,21.999775,0,10.486856,6.37115,141.14548,0,70.767738,18.459999,0.68231517,234.09158,314.02496,3.7739999,0.94892836,-113.81563,-690.50256,-21.81356,-8.7492905,8.7492905,0.42844999,65.805885,12.342437,1.708853,41.023197,0.00062473264,-3.1718109,0.22363824,4.4874988,0.058690187,7.7284851,39.314346,0.77651656,-114.09955,-686.06396,-28.36771,-8.6189299,8.6189299,0.24862,0.040671349,1692.7782,2.8107708,0.868258,-106.69476,-678.81683,-22.481791,-8.8756504,8.8756504,0.29466999,449.93243,326.58328,123.34913,447.20306,2.7293518,359.89481,135.43735,203.23418,224.45746,0.72584969,0.27415034,0.99393386,0.006066137,0.79988635,0.30101708,254.70804,0.93189913,0.30408657,2.5548515,1.7195398,1.4088485,229.92188
mol1059,N1=C2C=CCC=C2C=2CCCCC1=2,118,6,0.33333334,0.5,4,2.3871365,7.1120486,219,19,0,25,30.057304,1.2022922,12,0,0,0,27,4,0,0,23,0,7.585042,7.1378284,4.9816709,4.5344572,0,170.235,13,0,0,12,0,0,0,1,0,0,0,15,8.6733618,7.9662552,6.4494896,5.6329932,0,0.67461002,4.9068904,72,1.783419,0.58014208,-0.58014208,0.122451,0.43320891,59.551468,19.495708,0,0,0,0,0,49.268696,24.509808,0,0,0,5.6825762,0,0.96414965,0.50130564,0.035850346,0.035850346,0.49869439,0,152.82568,79.461082,5.6825762,5.6825762,79.04718,0,0.57999998,-0.579,0.57999998,-0.579,0.12241379,0.43350604,0.96414965,0.50130564,0.035850346,0.035850346,0.49869439,0,152.82568,79.461082,5.6825762,5.6825762,79.04718,0,0.12241379,0.43350604,8.3199997,3.2925169,1.3333334,6.1006227,2.3450291,0.92631072,1.1004722,30.221516,14.438484,5.2620764,1,0,0,0,10,5.6825762,0,0,0,130.88504,13.399102,0,2.9695899,0,2.7567475,0,0,0,25.913427,18.868406,52.929554,75.473625,0,5.4452,0,16.78553,0,9.1278973,18.868406,128.40317,2.7567475,0,12.36,0.66981065,158.50826,254.15392,1.85,2.7627096,-82.689346,-474.47205,69.746841,-8.92803,8.2473297,-5.0792098,81.973557,32.183109,-0.11199705,14.692557,2.1501236,-4.4585266,-5.1242037,27.792967,51.23774,10.279007,14.804555,2.423111,-82.835045,-472.56073,49.786991,-8.9690905,8.3987598,-5.23561,0.37148514,1126.735,2.572684,2.7561865,-76.650932,-464.19922,59.316559,-9.1131401,8.3683596,-5.2215199,374.32257,267.09082,107.23174,356.728,17.594574,154.91269,62.087177,159.8591,92.825508,0.7135312,0.2864688,0.95299625,0.047003772,0.4138481,0.16586544,199.84012,0.91501135,0.044487707,2.6686029,1.4267353,0.5628646,186.04688
mol813,S(C)C(SC)=N[S+2]([O-])([O-])c1ccccc1,106,8,0.5,1,4,2.7982304,7.5181799,374,20,6,26,48.873474,1.8797489,11,6,0.23076923,6,26,1,7,0.26923078,19,0,10.824697,5.8867512,7.9686198,1.9106836,0,261.39001,15,0,0,9,0,0,0,1,2,0,3,15,11.311555,6.6902347,7.0976834,2.8164966,0,0.56650949,4.9068904,70,2.4914744,1.0655712,-1.0655712,0.27046749,0.21522067,50.102123,42.084213,0,0,0,4.1846013,0,41.447479,36.764713,39.521236,8.0752068,32.016521,0,0,0.85758585,0.62087953,0.12595206,0.14241417,0.37912044,0.016462099,217.99496,157.82515,32.016521,36.201126,96.370941,4.1846013,1.063,-1.064,1.063,-1.064,0.27093133,0.21522556,0.85758585,0.62087953,0.12595206,0.14241417,0.37912044,0.016462099,217.99496,157.82515,32.016521,36.201126,96.370941,4.1846013,0.27093133,0.21522556,13.066667,5.915,3.8109641,14.250574,6.492475,4.2048717,6.1680999,34.578724,24.381277,6.7532339,3,0,0,0,10,40.091728,0,0,0,185.51733,20.757282,0,2.0013001,0,48.171688,6.6407428,0,0,80.112862,0,88.215919,0,64.439079,6.8094802,48.171688,15.179776,1.5507339,0,0,88.215919,0,134.46217,46.5,0.88598675,254.19609,295.02698,3.5020001,5.383646,-118.54044,-666.716,-19.79563,-9.1889,9.1889,-0.7608,22.132761,5.2603931,-2.448611,17.770466,0.010970956,-6.6417432,0.00056592835,1.2319838,0.61911732,-2.1416178,20.219076,6.5336518,-123.05743,-668.4566,98.830833,-10.17401,10.17401,-1.49426,1.6701748,2307.3696,2.9710784,5.7272959,-110.25909,-640.375,-19.757959,-9.2674904,9.2674904,-0.92651999,452.11292,231.86658,220.24635,403.38782,48.725105,246.47417,234.34212,11.620218,12.132046,0.512851,0.487149,0.89222801,0.10777198,0.54516065,0.51832652,262.9603,1.1801735,0.14070538,2.9143257,1.6213024,1.0931844,221.48438
mol2943,O=C(c1ccc2CCc3cccc1c32)C(=NN)c1ccccc1,199.5,10,0.5,1,5,3.129909,8.7749119,1111,40,16,39,53.692123,1.3767211,16,4,0.095238097,17,42,2,5,0.11904762,23,0,12.620528,11.187716,7.7084208,7.022491,0,300.36099,23,0,0,20,0,0,0,2,1,0,0,26,15.811191,13.104083,11.292025,9.5993195,0,0.46357921,5.7004399,126,1.4954405,1.4198403,-1.4198403,0.15041558,0.20068209,21.478622,42.653858,23.937576,0,8.458519,0,0,26.236786,122.54904,0,9.4210396,10.389583,13.566921,0,0.88368869,0.65363699,0.085960515,0.1163113,0.34636301,0.030350786,246.27693,182.16336,23.956503,32.415024,96.52858,8.458519,1.421,-1.418,1.421,-1.418,0.15059817,0.20098731,0.88368869,0.65363699,0.085960515,0.1163113,0.34636301,0.030350786,246.27693,182.16336,23.956503,32.415024,96.52858,8.458519,0.15059817,0.20098731,16.467455,7.0869246,3.0178328,11.219958,4.7364678,1.9875377,2.310564,48.870689,17.789312,9.1534901,2,0,0,1,18,22.987961,0,0,21.480953,202.95317,15.158071,0,3.48404,32.774666,8.4443588,0,0,36.604515,54.399818,0,181.57777,0,0,9.2852898,23.862217,16.663008,0,12.7423,37.920593,214.16866,8.4443588,0,55.450001,0.70811182,278.69196,424.17169,4.1370001,2.282563,-152.33211,-1099.8098,79.3927,-8.7004099,8.7004099,-0.80893999,98.333168,17.332764,3.5752821,57.68634,0.017043049,-2.3962405,1.5778339,13.497228,8.1691427,8.2219582,54.111057,1.954329,-152.52052,-1089.567,70.042549,-8.7322102,8.7322102,-0.87756002,0.39764553,3829.5933,3.5707097,2.2723467,-140.14436,-1075.9519,75.33255,-8.8070498,8.8070498,-0.92916,537.82635,304.45981,233.36659,508.74304,29.083338,432.63736,330.91382,71.093208,101.72355,0.56609309,0.43390691,0.94592428,0.054075699,0.80441827,0.61528003,319.27979,1.0084516,0.21436308,3.3795476,1.6063713,1.5647089,297.84375
mol1710,BrC([N+](=O)[O-])C(Br)c1cccc(c1)C(Br)C(Br)[N+](=O)[O-],147,10,0.5,1,5,3.156678,8.3533325,837,31,6,28,59.386658,2.1209521,8,6,0.21428572,6,28,2,6,0.21428572,20,0,16.002066,5.6188021,8.8476524,3.0653841,1,539.79999,20,0,4,10,0,0,0,2,4,0,0,20,15.447229,6.2925286,9.2517958,3.9663265,0,0.4689956,5.321928,96,2.6311729,1.4881506,-1.4881506,0.19054221,0.17684343,8.0560684,25.592316,8.5307722,0,0,6.3792577,0,91.666779,136.26932,0,0,0,67.862099,0,0.78440559,0.85898799,0.19706924,0.2155944,0.141012,0.01852515,270.11523,295.79819,67.862099,74.241356,48.558414,6.3792577,1.488,-1.4859999,1.488,-1.4859999,0.19086021,0.17698519,0.78440559,0.85898799,0.19706924,0.2155944,0.141012,0.01852515,270.11523,295.79819,67.862099,74.241356,48.558414,6.3792577,0.19086021,0.17698519,18.049999,7.8520408,4.7647057,23.105373,10.181877,6.2368045,11.762804,40.542343,16.417656,8.5261545,0,0,0,0,16,0,0,0,0,268.19739,67.862099,0,4.7449999,0,14.171232,7.7029963,101.87002,6.37115,0,0,70.572739,8.5606508,183.81638,8.9418802,14.171232,0,101.87002,22.634798,0,70.572739,0,183.81638,91.639999,1.3828936,344.3566,390.34094,5.7589998,5.6245513,-194.81415,-1109.3754,51.092548,-10.31846,10.31846,-1.1836801,48.545574,16.197741,-5.8210497,27.053869,0.026893198,-11.128226,0.11379541,3.3172524,0.2829389,1.8360237,32.87492,5.8115911,-194.15298,-1105.6451,74.951439,-10.29814,10.29814,-1.27965,1.5716959,7982.5938,3.8455245,5.5731645,-182.79333,-1105.2002,29.16172,-10.38636,10.38636,-1.59399,531.80548,91.942131,439.86337,410.1459,121.65958,136.80989,653.63696,347.92123,516.82709,0.17288676,0.82711321,0.7712329,0.22876707,0.25725549,1.2290902,337.92889,1.7408515,0.17563953,2.6597388,1.615504,1.1146798,310.07812
mol2317,FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNc1cccc2ccccc12,171,12,0.5,1,6,3.3803892,9.3451014,1960,50,10,41,72.360466,1.7648895,13,4,0.090909094,11,44,6,4,0.090909094,27,0,14.287422,10.850853,8.3142157,5.8987174,1,382.345,28,0,0,20,0,3,0,4,1,0,0,31,19.725405,12.896976,13.431671,8.4048319,0,0.39893496,5.9541965,152,1.4579473,2.2267399,-2.2267399,0.19577941,0.11858324,8.9080906,60.318348,23.937576,6.6995511,0,12.949531,9.0455017,38.973251,98.03923,0,35.725906,19.115862,13.566921,0,0.83293247,0.6276623,0.099861905,0.1670675,0.3723377,0.0672056,272.60196,205.42117,32.682781,54.677814,121.8586,21.995033,2.227,-2.2249999,2.227,-2.2249999,0.19577907,0.11865169,0.83293247,0.6276623,0.099861905,0.1670675,0.3723377,0.0672056,272.60196,205.42117,32.682781,54.677814,121.8586,21.995033,0.19577907,0.11865169,21.240376,9.0133333,4.8549266,14.389109,6.0100245,3.2008393,3.088532,50.74131,21.418692,9.7803316,3,0,0,2,17,24.932074,0,0,18.842079,223.08192,46.447289,0,4.0784001,17.888229,36.420025,23.862217,0,0,39.084553,0,199.22096,0,47.637089,10.19444,23.862217,78.451401,25.647745,5.513495,25.790905,194.07503,10.772279,0,65.849998,0.82946593,327.27979,460.95325,4.1017599,3.2072988,-231.52605,-1605.1959,3.7011099,-8.6409998,8.6409998,-1.67404,101.53967,17.350843,4.8916202,59.730377,0.29855546,-4.1970077,0.99437195,5.6593299,1.4017003,17.506187,54.838757,2.0885155,-230.94966,-1599.3884,-14.78563,-8.5719995,8.5719995,-1.83215,0.45667887,6225.4033,4.0351162,2.9233081,-209.45731,-1560.4817,-25.19339,-8.6732702,8.6732702,-1.92936,594.22015,257.39941,336.82071,532.2345,61.985661,573.22852,749.42609,79.421288,176.19756,0.43317184,0.56682819,0.89568567,0.1043143,0.9646737,1.2611927,353.79626,1.1634136,0.11824577,3.8645842,1.8094147,1.32891,328.64062
mol2907,O=C1Oc2ccccc2C(NC)=C1,198,6,0.33333334,0.5,4,2.389801,7.1217313,226,19,6,22,34.358891,1.5617677,9,2,0.086956523,6,23,2,2,0.086956523,15,0,7.203248,5.8867512,4.0170732,2.6547005,0,175.187,13,0,0,10,0,0,0,1,2,0,0,14,9.2591486,6.8449349,6.3088617,3.7996597,0,0.64772749,4.8073549,66,2.0523736,1.0359077,-1.0359077,0.28292102,0.28039831,33.959152,29.78545,8.6190128,0,0,14.708499,0,35.493591,36.764713,0,0,0,16.207567,0,0.82387817,0.50396997,0.092330828,0.1761218,0.49603003,0.083790973,144.62192,88.465874,16.207567,30.916067,87.072113,14.708499,1.035,-1.035,1.035,-1.035,0.28309178,0.28019324,0.82387817,0.50396997,0.092330828,0.1761218,0.49603003,0.083790973,144.62192,88.465874,16.207567,30.916067,87.072113,14.708499,0.28309178,0.28019324,9.5510206,4.0221605,1.92,6.45082,2.6169817,1.2097924,1.2985907,26.305138,13.372863,4.9455905,1,0,0,1,7,13.566921,0,0,5.6825762,115.15047,32.370327,0,1.1659,29.010639,7.7454643,23.862217,0,3.185575,32.897186,0,90.972672,0,5.2434282,4.9113698,23.862217,10.999887,18.01075,8.4290028,2.7567475,88.215919,7.7454643,32.897186,38.330002,0.7457425,175.53799,234.91621,1.901,6.6811604,-97.618179,-501.39661,-18.35453,-9.0283203,9.0283203,-0.66289002,44.736835,15.624483,-0.15353593,26.600323,0.00063377677,-2.9439454,0.20643979,2.1638608,0.059729729,0.14109716,26.753859,5.6681113,-97.851746,-499.42725,-35.779579,-9.09799,9.09799,-0.81621999,0.71007335,1133.7074,2.5438972,5.5791311,-89.873291,-489.45886,-40.866692,-9.1534901,9.1534901,-0.85857999,363.05942,214.21053,148.84888,292.37192,70.6875,221.7079,154.05858,65.361649,67.649307,0.59001511,0.40998492,0.80530047,0.19469954,0.61066562,0.42433438,188.6747,0.99821651,0.011877672,2.4706702,1.6613649,0.26926532,175.5
mol965,O=C(Cc1ccccc1)c1ccc2CCc3cccc1c32,114,10,0.5,1,5,3.1387773,8.4870892,905,34,16,37,42.311214,1.1435463,16,3,0.075000003,17,40,1,3,0.075000003,22,0,11.803071,11.394823,7.433722,7.2295976,0,272.34698,21,0,0,20,0,0,0,0,1,0,0,24,14.23384,13.23384,10.3265,9.7491493,0,0.49641782,5.5849624,116,1.4228685,1.0545555,-1.0545555,0.15931997,0.27660057,36.502171,42.653858,0,8.458519,0,0,0,28.445324,122.54904,0,0,0,13.566921,0,0.94620055,0.65256566,0.05379945,0.05379945,0.34743437,0,238.60892,164.56128,13.566921,13.566921,87.614548,0,1.0549999,-1.053,1.0549999,-1.053,0.15924171,0.27730295,0.94620055,0.65256566,0.05379945,0.05379945,0.34743437,0,238.60892,164.56128,13.566921,13.566921,87.614548,0,0.15924171,0.27730295,14.583333,6.2456746,2.8125,10.036193,4.2102714,1.8658876,2.0121474,46.670689,18.449312,8.5662889,1,0,0,0,19,13.566921,0,0,0,218.76167,8.458519,0,4.3637099,0,5.6876111,0,0,36.604515,56.605217,0,181.57777,0,0,8.58325,23.862217,0,0,12.7423,5.1459289,233.03706,5.6876111,0,17.07,0.67940593,252.17583,400.8605,4.8930001,2.9891152,-134.43414,-928.51843,36.08498,-8.6665897,8.6665897,-0.58879,72.576248,12.228279,0.91191679,46.480011,0.022496758,-2.309346,0.42795372,5.4849133,0.077760532,7.9325914,45.568096,2.4087143,-134.60808,-921.78998,27.136539,-8.7119703,8.7119703,-0.68712997,0.56143111,3696.3892,3.6840672,2.8692162,-126.13776,-912.2536,28.58877,-8.7496996,8.7496996,-0.68716002,520.14423,299.44901,220.69522,497.1857,22.958532,315.9187,232.39207,78.753769,83.526619,0.5757038,0.42429623,0.95586121,0.044138782,0.60736752,0.44678393,303.40839,0.95638996,0.052230883,3.7006366,1.6922842,0.84574634,284.76562
mol3998,Clc1ccc(C=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c(Cl)c1,280,13,0.46153846,0.85714287,7,3.3804181,9.3450556,1917,51,12,41,73.605576,1.795258,13,4,0.090909094,12,44,5,5,0.11363637,27,0,16.044725,11.118802,9.000124,5.6427345,0,414.24799,28,0,0,20,2,0,0,3,3,0,0,31,19.999271,13.007708,13.379918,7.932653,0,0.39893496,5.9541965,154,1.5138016,2.1516562,-2.1516562,0.12733662,0.1665433,47.282879,53.698238,6.6995511,8.6190128,10.324173,25.899061,0,51.228157,108.18351,0,9.4210396,3.8753545,27.133842,7.7675405,0.79174334,0.57648093,0.10767357,0.20825669,0.42351905,0.10058311,285.13239,207.60944,38.776737,74.999969,152.52292,36.223236,2.1489999,-2.151,2.1489999,-2.151,0.12750116,0.16643421,0.79174334,0.57648093,0.10767357,0.20825669,0.42351905,0.10058311,285.13239,207.60944,38.776737,74.999969,152.52292,36.223236,0.12750116,0.16643421,21.240376,8.6257086,4,16.436729,6.6072893,3.0418415,3.8786509,53.934307,19.607691,10.612411,4,0,0,2,17,36.554882,0,0,9.4210396,237.40497,47.756683,13.566921,3.8608999,21.012543,13.274315,47.724434,25.385227,6.37115,55.931343,0,135.74693,17.643185,81.054039,11.00975,47.724434,16.663008,46.39777,12.7423,15.001389,123.50229,30.9175,111.19447,82,0.85358584,360.13235,485.30328,4.3280001,7.3976178,-219.66214,-1569.4686,32.00238,-8.9582596,8.9582596,-1.04146,99.780632,25.720665,-0.8136161,51.724026,0.012902569,-7.7951012,0.48135424,4.6663842,0.39624164,17.175303,52.53764,6.792058,-218.35172,-1554.3291,-10.30952,-9.0412903,9.0412903,-1.08723,1.0431453,7531.3188,4.2638831,7.1249614,-198.10745,-1534.6665,-2.7569001,-8.8461704,8.8461704,-1.09899,618.13965,301.40259,316.73703,516.58923,101.55042,647.71417,681.30139,15.334453,33.587212,0.48759627,0.51240373,0.83571607,0.16428396,1.0478444,1.1021804,380.4938,1.1887666,0.14917699,3.7637923,1.7656144,1.4537059,348.46875
mol2600,Clc1c(Cl)c(Cl)c2C(=O)c3cc(ccc3C(=O)c2c1Cl)C=O,182.5,10,0.5,1,5,2.9460108,8.6636534,909,46,12,26,42.853188,1.6481994,4,1,0.035714287,12,28,3,1,0.035714287,13,0,13.569719,7.809401,7.4384465,4.5267091,1,374.00598,22,0,0,15,4,0,0,0,3,0,0,24,16.179279,9.1792803,10.379116,6.2079082,0,0.46637034,5.5849624,122,1.9167749,1.332616,-1.332616,0.1470888,0.22189417,6.6256189,35.292225,4.2653861,35.421921,0,0,0,24.509808,130.58269,0,0,0,40.700764,0,0.85327685,0.70581967,0.14672312,0.14672312,0.2941803,0,236.69765,195.79326,40.700764,40.700764,81.605148,0,1.331,-1.3329999,1.331,-1.3329999,0.1472577,0.22205551,0.85327685,0.70581967,0.14672312,0.14672312,0.2941803,0,236.69765,195.79326,40.700764,40.700764,81.605148,0,0.1472577,0.22205551,16.84375,6.1358657,2.5123968,15.380011,5.5772309,2.2761445,3.8989942,40.193172,8.9268284,8.4708433,3,0,0,0,17,40.700764,0,0,0,216.93343,16.917038,0,4.9933,0,11.375222,20.14522,0,87.514526,0,0,66.931976,0,156.59457,8.6536503,71.586647,0,0,15.927875,14.002426,52.929554,11.375222,176.73979,51.209999,1.0092028,277.39841,370.59549,5.2859998,1.7787931,-192.0918,-1093.5972,-43.082031,-10.09996,10.09996,-1.93704,74.821533,6.7649956,-0.49559623,55.054325,0.084138066,-5.1759925,3.0713959,4.4856229,0.094945505,5.3610578,55.549923,1.3036001,-188.908,-1080.9299,-49.646858,-10.46904,10.46904,-2.0355799,0.28302836,5279.9551,3.7572997,1.9729389,-172.81464,-1069.6968,-58.646671,-9.4885702,9.4885702,-1.81989,496.92514,163.48061,333.44452,427.34259,69.582535,217.59268,444.48157,169.96393,226.88887,0.32898438,0.67101562,0.85997379,0.1400262,0.43787819,0.89446384,292.38269,1.3766036,0.011359522,3.1914396,1.6935456,0.34014702,271.6875
mol841,O=[N+]([O-])c1cccc(c1)c1ccc(cc1)C(=O)C,107.5,10,0.5,1,5,3.1352224,8.0172539,644,26,12,29,44.769844,1.5437877,11,4,0.13333334,12,30,2,4,0.13333334,16,0,9.790761,8.1188021,5.4356136,4.6427345,0,241.24599,18,0,0,14,0,0,0,1,3,0,0,19,13.120955,9.5436058,8.575387,6.5100031,0,0.52150291,5.2479277,90,1.8319464,1.156063,-1.156063,0.23502517,0.25288922,39.514507,38.151123,0,8.458519,0,6.6995511,0,23.164757,73.529427,0,0,0,47.497971,0,0.77133375,0.608365,0.20039997,0.22866623,0.391635,0.028266259,182.81833,144.19215,47.497971,54.197521,92.8237,6.6995511,1.155,-1.155,1.155,-1.155,0.23549783,0.25281385,0.77133375,0.608365,0.20039997,0.22866623,0.391635,0.028266259,182.81833,144.19215,47.497971,54.197521,92.8237,6.6995511,0.23549783,0.25281385,14.409972,6.43787,3.75,9.586792,4.1693964,2.3805001,2.2206187,35.480724,14.239277,6.8065243,1,0,0,0,13,13.566921,0,0,0,166.53006,49.089119,0,3.4644001,0,12.773228,0,50.935009,27.047791,0,0,147.51663,0,36.082764,6.8536901,30.947832,0,50.935009,3.185575,9.1278973,141.14548,5.6876111,33.326015,62.889999,0.75915313,237.01585,317.78305,3.691,6.2570229,-134.77846,-762.33344,15.25369,-9.8729095,9.8729095,-1.22198,55.562267,5.4906502,-2.3595617,39.751743,0.0018361103,-5.7288699,0.89402187,4.492548,0.18759045,4.931469,42.111305,6.1665344,-135.04048,-757.85132,29.51902,-9.7666998,9.7666998,-1.33198,1.4042784,3411.1306,3.7602708,6.1818967,-124.36589,-744.55652,-0.94485998,-9.9503498,9.9503498,-1.26542,459.84869,236.11365,223.73503,343.13736,116.71133,272.71127,258.41397,12.378623,14.297309,0.51345944,0.48654056,0.74619621,0.25380376,0.59304565,0.56195432,256.00903,1.0748917,0.042352214,3.5445743,1.3980076,0.72946107,224.4375
mol2153,S(C)C(SC)C1=C(C#N)C(c2ccccc2)C(C(=O)OC)C1(O)c1ccccc1,164.5,10,0.5,1,5,2.9967673,9.511117,1844,55,12,52,81.584129,1.5689255,23,12,0.22222222,12,54,2,12,0.22222222,39,1,18.165968,14.005553,11.72549,6.5980763,1,425.573,29,0,0,23,0,0,0,1,3,0,2,31,21.018297,15.896976,14.037789,8.9072666,0,0.3796615,5.9541965,150,2.0969934,2.1226387,-2.1226387,0.12691131,0.17840353,63.537827,82.621979,0,0,10.324173,14.708499,0,45.864559,122.54904,39.521236,17.742489,0,13.566921,10.271297,0.88383657,0.59308481,0.056662142,0.11616343,0.40691519,0.059501294,371.83713,249.51553,23.838217,48.870888,171.19247,25.032671,2.1229999,-2.122,2.1229999,-2.122,0.12670749,0.17860509,0.88383657,0.59308481,0.056662142,0.11616343,0.40691519,0.059501294,371.83713,249.51553,23.838217,48.870888,171.19247,25.032671,0.12670749,0.17860509,23.658689,10.543388,4.3452711,19.8717,8.797636,3.6082423,6.0284133,65.122238,33.237762,12.096562,3,0,0,1,24,31.30941,0,0,0,335.74503,17.212255,13.566921,4.1885839,25.385227,7.7454643,36.00322,47.661102,10.781946,105.13737,4.4107962,176.43184,0,64.439079,11.86038,34.862103,56.444584,4.4107962,34.895958,0,176.43184,7.7454643,163.20529,70.32,0.76145273,420.70801,558.89612,4.0700002,2.9628592,-208.85712,-1827.2662,-11.75576,-8.5756197,8.5756197,-0.71735001,86.848412,15.686873,-1.2029005,49.784409,0.20973431,-7.9746418,0.91344148,6.6091466,0.48234388,13.64481,50.987312,2.9035506,-212.25546,-1805.4689,-8.64252,-9.5402203,9.5402203,-0.64525998,0.48276114,5581.418,3.6214728,3.6535728,-194.8063,-1789.0995,-0.43720001,-9.0973701,9.0973701,-0.96240997,637.7149,356.74167,280.97324,596.10229,41.612617,757.36255,596.22522,75.768417,161.13733,0.55940616,0.44059381,0.93474728,0.065252699,1.1876193,0.9349401,443.50415,1.0314577,0.27616507,3.1030703,2.087817,1.6307071,412.59375
mol2370,S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccc(OC)cc1,173.2,14,0.5,1,7,3.5220003,8.9688196,1583,40,17,41,73.417877,1.7906799,16,7,0.15909091,17,44,0,7,0.15909091,27,0,14.448898,10.118802,8.4726162,4.0980763,0,356.40601,25,0,0,17,0,0,0,4,3,0,1,28,17.38854,11.568549,12.190203,5.7659864,0,0.43513325,5.8073549,136,1.3405682,2.0773005,-2.0773005,0.10466547,0.17198698,52.203854,68.173927,30.658073,11.190562,23.490797,0,0,75.737961,32.015522,18.842079,0,3.8753545,0,12.775052,0.8779766,0.43544683,0.050614804,0.1220234,0.5645532,0.071408592,288.82199,143.24597,16.650408,40.141205,185.71721,23.490797,2.0769999,-2.079,2.0769999,-2.079,0.10447761,0.17171717,0.8779766,0.43544683,0.050614804,0.1220234,0.5645532,0.071408592,288.82199,143.24597,16.650408,40.141205,185.71721,23.490797,0.10447761,0.17171717,18.367348,7.9349999,3.7040815,14.525844,6.2099404,2.8760831,3.6081848,50.294689,26.243313,9.5764122,3,0,0,2,13,18.842079,0,0,9.4210396,214.82964,54.740257,13.566921,2.8834,47.385002,52.990814,0,0,3.185575,71.460815,0,129.01579,2.3471277,47.949825,9.4739504,0,82.487587,0.69307917,21.262987,23.401724,123.50229,0,102.98727,81.43,0.80653971,328.9632,441.89517,3.2490001,6.6359491,-189.73695,-1302.6771,64.052147,-8.3873501,8.3873501,-0.74523997,83.051933,25.31168,2.1645133,46.90707,0.042363122,-2.9710248,-0.26029593,6.3358068,0.32385558,4.7153087,44.742554,6.1186028,-191.71994,-1298.8356,1.59243,-8.7435598,8.7435598,-0.60170001,0.53916246,7221.4336,4.5013127,7.0504684,-172.27283,-1270.7437,38.15831,-8.74755,8.74755,-0.92707998,597.87848,377.84787,220.03062,530.84418,67.034309,784.79004,457.44366,157.81725,327.34634,0.63198102,0.36801895,0.88787973,0.11212029,1.3126246,0.76511145,356.61847,1.1174791,0.062699124,4.5834899,1.7358578,1.1476964,318.9375
mol3813,NNc1[nH0]c[nH0]c2[nH0]([nH0]cc21)C,256.5,6,0.5,1,3,2.2977209,6.8838658,179,17,9,20,31.419012,1.5709506,8,3,0.14285715,10,21,0,3,0.14285715,11,0,6.520905,3.6547005,3.419981,0.78867513,1,164.172,12,0,0,6,0,0,0,6,0,0,0,13,8.552042,4.1462646,5.8256984,1.0749149,0,0.68129086,4.7004399,62,2.0747821,1.3417531,-1.3417531,0.12127632,0.19742228,36.034847,23.219841,62.549915,11.190562,0,0,0,0,0,0,9.4210396,15.240507,10.389583,0,0.84748197,0.2085802,0.15251803,0.15251803,0.7914198,0,142.4162,35.051128,25.630089,25.630089,132.99516,0,1.341,-1.341,1.341,-1.341,0.12155108,0.19761372,0.84748197,0.2085802,0.15251803,0.15251803,0.7914198,0,142.4162,35.051128,25.630089,25.630089,132.99516,0,0.12155108,0.19761372,8.5917158,3.3950617,1.4400001,5.9037867,2.2434669,0.92247272,1.1037458,22.494345,12.045656,4.2179923,4,0,0,2,4,20.786192,0,0,9.4210396,81.198021,22.381124,21.480953,0.0081000002,32.774666,69.898865,0,0,0,0,0,38.288162,0,35.225109,4.4395099,0,52.010635,0,0,57.279087,33.999886,0,32.897186,81.650002,0.81124568,168.0463,202.37025,-1.48247,1.0978584,-91.786476,-459.41254,133.71355,-9.2220697,9.2220697,-0.52604002,24.041544,5.727448,-0.075095594,16.532297,4.7799011e-05,-2.574728,0.046694759,0.98296583,0.51116669,0.75208944,16.607393,1.0363657,-92.008728,-460.09763,87.896751,-9.4979095,9.4979095,-0.63420999,0.10903452,954.35657,2.4110477,0.87638462,-78.285362,-438.49725,98.657913,-9.1076002,9.1076002,-0.74818999,342.27774,275.39417,66.883583,295.24722,47.030521,369.30356,89.690887,208.51057,279.61267,0.80459267,0.19540733,0.86259544,0.13740456,1.0789587,0.26204124,180.35699,1.0992894,0.02300819,2.5173657,1.4102172,0.38184538,149.34375
mol2640,Oc1ccc2cc(N)ccc2c1,185,7,0.42857143,0.75,4,2.4399483,6.859551,186,16,10,21,30.490061,1.4519076,9,2,0.090909094,11,22,0,2,0.090909094,11,0,6.4886656,5.4641018,3.7383497,3.2260678,0,159.188,12,0,0,10,0,0,0,1,1,0,0,13,8.552042,6.5520415,5.7540202,4.5993195,0,0.68129086,4.7004399,62,1.9685656,0.93318373,-0.93318373,0.23287331,0.38557634,6.6995511,34.050835,17.238026,0,10.324173,0,0,53.436695,24.509808,0,0,0,0,14.418659,0.84600961,0.57484728,0.089736506,0.15399042,0.42515275,0.064253904,135.93492,92.365166,14.418659,24.742832,68.312584,10.324173,0.93099999,-0.93199998,0.93099999,-0.93199998,0.23308271,0.38626608,0.84600961,0.57484728,0.089736506,0.15399042,0.42515275,0.064253904,135.93492,92.365166,14.418659,24.742832,68.312584,10.324173,0.23308271,0.38626608,8.5917158,3.3950617,1.8595041,5.9571776,2.2660277,1.2041591,1.1249275,25.503138,9.1788626,4.7982979,1,0,0,2,8,0,0,0,17.742489,99.268044,15.158071,13.566921,2.1276,58.282413,0,0,0,0,0,0,111.00504,0,8.0001755,5.0025201,0,25.385227,0,5.2434282,7.9026761,138.75629,0,0,46.25,0.71040463,160.67775,224.08073,2.2219999,2.217536,-83.750969,-419.13138,-4.4874601,-8.0492697,8.0492697,-0.26502001,42.406796,4.9972224,-1.2023962,27.083265,2.7730026e-05,-1.770017,-0.17894924,2.9650075,0.038450282,7.5402207,28.285662,1.9622852,-83.904556,-417.92679,-8.5821304,-8.1749296,8.1749296,-0.39335999,0.28176782,1053.7314,2.5728223,1.8620746,-77.149025,-408.7681,-6.1743302,-8.1899204,8.1899204,-0.41068,348.44452,203.06943,145.37509,288.43542,60.009098,189.05763,135.48959,57.694336,53.56805,0.58278841,0.41721159,0.82778007,0.17221995,0.54257601,0.38884121,185.98018,0.96258801,1.2618298e-07,2.5823538,1.4803028,0.00091731007,165.375
mol405,O=[N+]([O-])c1ccccc1CC#N,82,6,0.5,1,3,2.4521687,6.8721547,197,15,6,18,31.548876,1.7527152,6,3,0.16666667,6,18,1,3,0.16666667,10,1,6.2274318,4.5165076,3.3468189,2.534457,0,162.14799,12,0,0,8,0,0,0,2,2,0,0,12,8.9746914,5.3973413,5.7532187,3.5580783,0,0.65002245,4.5849624,54,2.4611568,0.8804161,-0.8804161,0.31260237,0.29340896,22.994215,50.090397,0,0,0,6.6995511,0,0,36.764713,0,17.742489,0,33.931049,0,0.75847095,0.52572215,0.20170349,0.24152905,0.47427785,0.039825555,127.59181,88.438248,33.931049,40.6306,79.784164,6.6995511,0.88,-0.87900001,0.88,-0.87900001,0.3125,0.29351535,0.75847095,0.52572215,0.20170349,0.24152905,0.47427785,0.039825555,127.59181,88.438248,33.931049,40.6306,79.784164,6.6995511,0.3125,0.29351535,10.083333,4.8888888,2.7777777,6.3815556,2.94784,1.6115556,1.5676504,21.884758,8.4752417,4.3739648,1,0,0,0,8,17.742489,0,0,0,105.57855,40.6306,0,1.660854,0,7.0856161,0,98.596107,3.185575,18.868406,0,70.572739,0,2.7567475,4.2413402,7.0856161,31.059357,50.935009,19.787321,2.7567475,89.441139,0,0,69.610001,0.80021214,168.22241,202.63126,1.587,6.5014501,-93.551491,-438.40463,54.655949,-10.63166,10.63166,-1.15453,29.670681,3.7546787,-1.9598444,18.590168,0.013474989,-5.8425345,0.74469626,2.3462217,0.81650054,4.2214398,20.550013,6.3331947,-93.719147,-435.29465,66.792488,-10.48941,10.48941,-1.1026599,1.4131194,892.0921,2.3455734,6.6634216,-84.467873,-423.57281,48.78656,-10.75739,10.75739,-1.2363,332.80643,163.92288,168.88354,259.63098,73.17543,144.25214,148.44864,4.96066,4.196497,0.49254724,0.50745279,0.78012615,0.21987385,0.43344155,0.44605097,175.19395,1.0530159,0.11992966,1.9335606,1.5424898,0.66960871,153.98438
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mol2540,Clc1ccc(C=C2N=C(OC2=O)c2ccccc2)c(Cl)c1,179.5,12,0.5,1,6,3.3018055,8.4712658,980,30,12,30,50.677391,1.6892464,9,2,0.0625,12,32,3,3,0.09375,17,0,12.22765,8.6961527,6.9195471,4.7260675,0,318.159,21,0,0,16,2,0,0,1,2,0,0,23,14.819627,10.405413,10.13103,6.7659864,0,0.48250595,5.523562,110,1.5219156,1.3238413,-1.3238413,0.24067304,0.19419037,11.248033,38.388474,6.6995511,12.949531,0,0,14.708499,38.973251,132.69331,0,0,5.6825762,16.070677,0,0.8685655,0.69722468,0.078414425,0.13143447,0.30277532,0.053020049,240.95216,193.41982,21.753254,36.461754,83.994087,14.708499,1.324,-1.324,1.324,-1.324,0.24093656,0.19410875,0.8685655,0.69722468,0.078414425,0.13143447,0.30277532,0.053020049,240.95216,193.41982,21.753254,36.461754,83.994087,14.708499,0.24093656,0.19410875,15.879017,7.0507812,3.8548484,12.599468,5.5251703,2.9918849,3.3149621,41.225136,14.872863,8.3380232,2,0,0,0,15,19.249496,0,0,0,214.89691,36.861336,0,4.3905001,0,12.560065,34.862103,0,6.37115,19.542276,0,148.14668,17.643185,78.297287,8.4189997,34.862103,16.78553,0,9.1278973,7.0012131,141.14548,30.203249,78.297287,38.66,0.84849924,277.41391,374.96674,5.165,2.9390612,-163.26912,-953.75293,23.5084,-9.5037804,9.5037804,-1.2323101,57.663025,13.590623,0.17074724,35.217598,0.0018327165,-1.8992958,-0.10107947,2.8371625,0.071729392,6.11689,35.046852,3.3993289,-161.80998,-947.61041,-5.80514,-9.4158096,9.4158096,-1.26803,0.55331129,5487.2983,4.1529546,2.2718403,-148.10094,-932.90814,4.81917,-9.4636803,9.4636803,-1.28017,531.78851,222.50876,309.27975,472.42715,59.361385,294.60159,409.48639,86.770996,114.8848,0.41841587,0.5815841,0.88837409,0.11162592,0.55398262,0.77001739,302.90021,1.149626,0.053828329,4.1049886,1.1735613,0.95239562,276.75
mol1930,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N1CC(C=C1c1ccccc1)c1ccccc1,156,10,0.60000002,1.5,4,2.9136651,8.7892818,951,47,18,51,88.476059,1.7348248,18,6,0.11320755,18,53,4,6,0.11320755,31,0,17.028355,12.29001,9.6384249,7.0449996,0,450.40698,33,0,0,22,0,0,0,4,7,0,0,35,23.957455,14.518297,15.773765,9.8240643,0,0.3442024,6.129283,166,8.6733696e-09,2.8807003,-2.8807003,0.10889345,0.12128893,32.688034,92.04393,8.6190128,0,18.782692,6.6995511,13.399102,4.4170794,134.80394,0,0,0,101.93004,7.7675405,0.64720744,0.59104371,0.26047093,0.35279259,0.40895629,0.092321642,272.57199,248.91859,109.69758,148.57892,172.23232,38.881344,2.881,-2.878,2.881,-2.878,0.10898993,0.12126477,0.64720744,0.59104371,0.26047093,0.35279259,0.40895629,0.092321642,272.57199,248.91859,109.69758,148.57892,172.23232,38.881344,0.10898993,0.12126477,27.585306,13.347222,7.7398548,19.317036,9.2341471,5.3076506,5.405344,60.736275,24.105726,11.612499,1,0,0,2,20,0,0,0,5.6825762,244.51965,137.04987,13.566921,4.5313001,43.395977,21.256849,0,171.2446,6.37115,0,4.4107962,232.11815,0,13.513671,11.96747,21.256849,25.385227,170.81578,16.025373,11.02699,229.36139,18.439579,0,169.72,0.82319021,421.15091,547.14813,5.3639998,0.95646065,-265.53671,-2094.084,77.225098,-8.6439199,8.6439199,-2.4312601,92.200424,26.219683,-17.727793,44.826393,0.1004758,-8.4287815,1.645829,6.9010992,2.4170806,12.506944,62.554188,1.7557509,-266.15067,-2051.5515,102.63454,-8.9123497,8.9123497,-2.5964701,0.30500877,9799.709,4.6644883,1.0880616,-241.9072,-2049.9495,24.846411,-8.69135,8.69135,-2.4419401,649.68805,312.55392,337.13416,418.31442,231.37366,900.4679,970.27203,24.580208,69.804176,0.48108307,0.5189169,0.64386964,0.35613036,1.3860003,1.4934429,455.19232,1.1406318,0.11336695,4.2665615,1.5507983,1.4365516,394.875
mol3482,Brc1ccc(cc1)C(=O)C=1NC=2OC=3c4ccccc4OC(=O)C=3C(C=2C=1O)c1ccc(Br)cc1,230,14,0.42857143,0.75,8,3.5259399,10.005251,3370,67,18,49,79.82621,1.6291063,14,4,0.074074075,18,54,5,4,0.074074075,31,0,20.960896,14.505553,12.195637,8.3361101,0,592.21899,35,0,2,27,0,0,0,1,5,0,0,40,24.266855,17.145535,16.918724,11.582483,0,0.34815767,6.321928,200,1.2875153,2.5571315,-2.5571315,0.11661939,0.14107402,15.395421,70.310211,8.458519,36.726616,10.324173,14.708499,0,75.737961,160.77913,0,0,0,32.141354,7.9044313,0.8495248,0.63947195,0.09259434,0.15047519,0.36052802,0.057880841,367.40784,276.56287,40.045784,65.078461,155.92343,25.032671,2.4430001,-2.4419999,2.4430001,-2.4419999,0.12198117,0.14660114,0.8299669,0.63947195,0.09259434,0.17003307,0.36052802,0.077438734,358.94934,276.56287,40.045784,73.53698,155.92343,33.491192,0.12198117,0.14660114,25.2875,10.285,4.5998149,20.152843,8.1387558,3.6213059,4.6862593,68.065102,24.952898,13.514194,4,0,0,1,23,32.816418,0,0,0,301.40683,66.499619,13.566921,6.44139,10.999887,18.247675,34.862103,29.367195,33.418941,28.400108,4.4107962,223.07185,0,97.151619,13.72183,58.724319,27.785418,29.367195,30.825527,11.353637,211.71822,18.247675,91.908188,72.830002,0.94802278,432.4863,625.75183,6.836,6.7933202,-267.77133,-2138.4692,10.89151,-9.0658503,9.0658503,-1.32096,136.50545,57.296249,-0.084842548,68.434158,0.065470785,-6.757349,0.096247427,6.6110353,0.60857069,4.0022831,68.519005,6.4195271,-267.72742,-2118.4443,-56.99078,-8.9865799,8.9865799,-1.3505501,0.80171907,17276.68,5.3965931,6.5701652,-249.97758,-2107.1558,-41.954189,-9.1319599,9.1319599,-1.29023,759.58899,323.45938,436.12958,643.63464,115.95435,790.2113,1065.0284,112.6702,274.81717,0.42583475,0.57416523,0.84734595,0.15265407,1.0403143,1.4021115,478.13608,1.3141754,0.12073214,3.7867415,2.6995058,1.3157612,451.40625
mol3478,[Cl+3]([O-])([O-])([O-])O.[nH0]1c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1,229.5,13,0.92307693,12,1,3.4478223,8.4837837,1092,30,16,45,75.712143,1.6824921,19,6,0.13043478,17,46,1,7,0.15217391,28,0,15.128482,11.428204,8.9311552,5.4700847,0,374.82401,26,0,0,19,1,0,0,2,4,0,0,27,19.15649,13.372033,12.220346,7.9158163,0,0.40176207,5.7548876,128,2.0076653e-08,1.3927299,-1.3927299,0.095803007,0.20120856,34.500408,64.583733,25.064924,0,0,0,0,158.54218,85.784325,0,10.394532,5.6825762,0,0,0.98522288,0.67715979,0.014777107,0.014777107,0.32284021,0,378.87009,260.40363,5.6825762,5.6825762,124.14906,0,1.388,-1.395,1.388,-1.395,0.095821328,0.20071685,0.98522288,0.67715979,0.014777107,0.014777107,0.32284021,0,378.87009,260.40363,5.6825762,5.6825762,124.14906,0,0.095821328,0.20071685,22.29081,10.518627,8.7100592,17.586172,8.2146864,6.7529368,5.5563421,53.697067,28.624933,10.07887,5,0,1,1,17,54.264317,0,14.74075,0,276.65869,20.098654,16.193913,3.5578001,26.874277,16.78553,75.5457,0,5.9423227,65.794373,0,181.14894,35.286369,2.7567475,9.5718298,75.5457,40.535492,3.1243138,5.9423227,7.4738488,176.43184,35.286369,65.794373,87.57,0.7818653,384.55267,479.39713,5.6430001,3.0478237,-205.73448,-1393.2007,327.35336,-8.0380001,8.0380001,-4.11658,75.016693,12.197666,-0.99760389,50.854565,0.035067059,-1.584748,1.2572964,4.8437767,1.042255,5.8283234,51.852169,2.1960666,-205.30083,-1361.3456,373.72791,-8.2029305,8.2029305,-2.64837,0.29749429,8483.2598,4.7573781,6.527009,-188.72015,-1386.9624,61.44154,-8.02952,8.02952,-5.80864,636.43073,336.65848,297.15445,629.43127,6.9994655,467.28198,414.53043,39.504051,52.751541,0.528979,0.46690774,0.98900199,0.010998,0.73422283,0.65133625,400.06555,1.0928311,0.08888711,4.8611059,1.5136248,1.4492873,342.98438
mol756,[O-][N+](=Nc1ccccc1)c1ccc(N=Nc2ccccc2)c(C)c1,103,15,0.46666667,0.875,8,3.6466064,8.8319597,1572,33,18,40,60.1665,1.5041625,16,5,0.11904762,18,42,2,7,0.16666667,22,0,13.202656,11.005553,7.5364022,6.059401,0,316.36398,24,0,0,19,0,0,0,4,1,0,0,26,16.777811,13.07914,11.720346,8.6766701,0,0.43739632,5.7004399,120,1.3759845,1.3725729,-1.3725729,0.17274681,0.14244981,44.005516,68.849121,0,0,6.6995511,0,0,57.720928,100.60304,18.842079,26.386564,0,0,0,0.97926521,0.62998557,0,0.020734789,0.37001446,0.020734789,316.40726,203.55261,0,6.6995511,119.55419,6.6995511,1.373,-1.374,1.373,-1.374,0.17261471,0.1426492,0.97926521,0.62998557,0,0.020734789,0.37001446,0.020734789,316.40726,203.55261,0,6.6995511,119.55419,6.6995511,0.17261471,0.1426492,18.781065,9.6297579,5.7619047,12.389385,6.2263002,3.671838,3.2141681,49.310688,20.429312,9.4550018,4,0,0,0,15,45.228642,0,0,0,237.12743,29.362017,0,6.3361201,0,3.9240644,0,26.836138,3.185575,49.989021,0,229.36139,0,44.353004,9.3614397,3.9240644,49.989021,26.836138,3.185575,11.02699,229.36139,0,33.326015,65.830002,0.71944481,323.10681,439.73352,5.6160002,3.6608515,-164.55276,-1103.5944,184.86496,-9.3860703,9.3860703,-0.97293001,69.985481,3.3759201,-3.1317747,52.248127,0.031376738,-0.96930957,0.53297818,5.2036543,0.68485588,8.5934248,55.379898,3.952889,-164.81038,-1102.5598,153.29633,-9.1792603,9.1792603,-1.11436,0.873887,7485.1782,4.8641567,4.4001465,-148.95273,-1080.9253,150.53905,-9.2673101,9.2673101,-1.17225,609.4762,359.74911,249.72708,600.28656,9.1896458,493.93552,343.125,110.02203,150.81052,0.59025949,0.40974051,0.98492205,0.01507794,0.81042629,0.56298345,353.98315,1.0343446,0.052244749,5.0328383,1.2997254,1.1503613,305.85938
mol735,O=[N+]([O-])c1cccc(c1)C=Cc1ccccc1,102,10,0.5,1,5,3.1477797,7.8428535,582,21,12,28,41.249222,1.4731865,11,3,0.10344828,12,29,2,4,0.13793103,15,0,9.114563,7.850853,5.2314897,4.6427345,0,225.24699,17,0,0,14,0,0,0,1,2,0,0,18,12.087576,9.5102253,8.2540197,6.7659864,0,0.54234898,5.1699252,82,1.6848863,1.0704186,-1.0704186,0.25381261,0.24133493,24.509808,50.947281,0,0,0,6.6995511,0,4.4170794,110.29414,0,0,0,33.931049,0,0.82395673,0.64403367,0.14701565,0.1760433,0.35596633,0.029027656,190.1683,148.64226,33.931049,40.6306,82.156639,6.6995511,1.071,-1.071,1.071,-1.071,0.25396827,0.24089636,0.82395673,0.64403367,0.14701565,0.1760433,0.35596633,0.029027656,190.1683,148.64226,33.931049,40.6306,82.156639,6.6995511,0.25396827,0.24089636,13.432098,6.8052931,4.3017831,8.7732611,4.3133078,2.661411,2.225987,34.678722,13.281277,6.6945391,0,0,0,0,14,0,0,0,0,182.33855,40.6306,0,3.7651999,0,7.0856161,0,50.935009,6.37115,0,0,158.78867,35.286369,2.7567475,6.8466401,7.0856161,0,50.935009,6.37115,2.7567475,158.78867,35.286369,0,45.82,0.72496033,230.7989,310.70251,4.4819999,5.7080956,-120.86652,-668.31146,64.51181,-8.9736404,8.9736404,-1.14978,52.055092,6.2593784,-1.6965324,40.787056,0.00014035786,-3.9645176,1.1508386,3.6996877,0.86956728,0.15799156,42.483589,5.908226,-121.04917,-664.01624,80.181602,-8.8977499,8.8977499,-1.26319,1.160746,3426.1858,3.9001019,5.566762,-111.60619,-653.97394,52.627441,-9.0785599,9.0785599,-1.21745,453.38101,217.30257,236.07843,368.27585,85.105164,232.73105,252.84,18.775864,20.10895,0.4792935,0.52070647,0.81228775,0.18771225,0.51332337,0.55767667,252.74187,0.98691094,1.2990698e-05,3.6732154,1.5424478,0.013239228,228.23438
mol2051,BrC(c1ccccc1)C(Br)C1CCC(C)(C(=O)O)C1(C)C,161,10,0.5,1,5,3.0736427,8.5036917,879,39,6,43,61.73502,1.4356982,22,8,0.18181819,6,44,1,8,0.18181819,37,0,15.8164,11.033015,9.1120195,6.416502,1,418.16901,21,0,2,17,0,0,0,0,2,0,0,22,15.836499,11.836499,9.7150497,7.4056487,0,0.46827638,5.4594316,112,2.1065633,1.3863045,-1.3863045,0.19192547,0.23865125,68.246178,21.326929,0,0,10.324173,14.708499,0,38.358845,186.01958,0,0,0,13.566921,7.7675405,0.87131631,0.68193215,0.059209984,0.12868369,0.31806785,0.069473706,313.95151,245.71288,21.334461,46.367134,114.60578,25.032671,1.391,-1.387,1.391,-1.387,0.19122933,0.23864456,0.87131631,0.68193215,0.059209984,0.12868369,0.31806785,0.069473706,313.95151,245.71288,21.334461,46.367134,114.60578,25.032671,0.19122933,0.23864456,17.355371,6.2456746,2.933454,18.611233,6.7215991,3.1656139,5.9570117,52.293446,27.588554,9.2654057,2,0,0,2,18,0,0,0,0,295.056,14.708499,27.133842,5.5086999,0,7.7454643,28.142542,25.385227,7.5963712,0,0,88.215919,42.017136,191.88623,9.3183804,23.862217,0,29.796022,11.746226,0,125.95274,7.7454643,191.88623,37.299999,0.92644191,360.31866,451.37097,5.664,5.9613147,-165.99448,-1201.54,-77.249557,-9.9544401,9.9544401,-0.26078001,80.663551,17.020086,0.34627298,42.969784,0.0081979176,-3.4557872,1.4954461,9.2509918,0.26185876,9.9190454,42.623508,5.9267826,-165.84741,-1185.7812,-40.468441,-9.8503904,9.8503904,-0.48280001,0.87277132,4705.7451,3.3545809,5.953269,-158.24161,-1190.813,-85.218193,-10.07684,10.07684,-0.79819,526.17584,243.20523,282.97061,456.93066,69.245171,338.29846,392.48022,39.765385,54.181767,0.46221283,0.53778714,0.8683992,0.13160081,0.64293808,0.74591076,346.81595,1.2578876,0.2261731,2.8198922,1.593274,1.3410747,332.4375
mol1021,O=C(Nc1ccc(cc1)CCCC)c1ccc(cc1)CC,116.5,15,0.46666667,0.875,8,3.5681925,8.4327288,1116,28,12,44,55.462444,1.2605101,23,9,0.2,12,45,1,9,0.2,32,0,12.855477,11.947229,7.7181787,7.0140548,0,281.39899,21,0,0,19,0,0,0,1,1,0,0,22,15.07914,13.372033,10.223877,8.8300295,0,0.46827638,5.4594316,100,1.6443821,1.3772554,-1.3772554,0.18610948,0.23390257,68.623497,34.123089,0,8.6190128,0,12.949531,0,79.540634,95.216286,0,0,0,13.566921,0.13689101,0.91478455,0.60254246,0.043813523,0.085215472,0.39745754,0.041401953,286.12253,188.46072,13.703812,26.653343,124.31512,12.949531,1.376,-1.378,1.376,-1.378,0.18604651,0.23367199,0.91478455,0.60254246,0.043813523,0.085215472,0.39745754,0.041401953,286.12253,188.46072,13.703812,26.653343,124.31512,12.949531,0.18604651,0.23367199,17.355371,9.2091837,5.6055365,13.012812,6.7974005,4.0877705,4.2120614,50.678238,26.761761,8.8983612,1,0,0,1,17,13.566921,0,0,5.6825762,255.14445,19.649082,0,4.8438401,0,23.269535,0,0,33.418941,37.736813,0,141.14548,37.736813,69.408775,8.88272,23.862217,0,0,9.5567245,20.767498,216.61909,5.2587838,66.652031,29.1,0.65091342,312.77585,432.314,5.289,3.6109405,-142.11421,-963.57697,-20.0516,-8.52279,8.52279,-0.28007999,50.146889,6.7161679,-1.3359547,43.376713,0.030832469,-0.42712292,0.87175179,4.1471939,1.429801,-4.9957705,44.712669,3.4111385,-142.43353,-954.13635,-13.00126,-8.6493196,8.6493196,-0.38214999,0.48064396,6638.8721,4.8571987,3.3807876,-132.78925,-947.26849,-21.73546,-8.5232601,8.5232601,-0.37869999,601.57721,390.59122,210.98602,567.8042,33.773014,537.45349,290.73874,179.60519,246.71478,0.64927858,0.35072142,0.94385922,0.05614078,0.89340734,0.4832941,350.30933,0.89412844,0.01879154,5.4029489,1.4001642,0.74064833,314.71875
mol351,[S+2]([O-])([O-])(OCC(O[S+2]([O-])([O-])C)C1OC(=O)C(OC)=C1OC)C,78,9,0.44444445,0.80000001,5,3.0137844,8.6698675,1022,30,0,38,66.982681,1.7627022,16,12,0.31578946,0,38,2,12,0.31578946,36,0,13.89378,7.3618073,9.3728189,1.5302567,1,360.35999,22,0,0,10,0,0,0,0,10,0,2,22,17.129393,7.5938582,9.9814939,1.7415817,0,0.43949699,5.4594316,110,2.8939731,2.7267339,-2.7267339,0.11731748,0.12718418,77.742767,57.788197,38.955765,49.905998,0,0,14.708499,0,0,0,0,64.033043,25.960871,5.0075121,0.67162806,0.28434801,0.28434801,0.32837191,0.71565199,0.044023894,224.39273,95.001427,95.001427,109.70993,239.10123,14.708499,2.727,-2.7279999,2.727,-2.7279999,0.11734506,0.12719941,0.67162806,0.28434801,0.28434801,0.32837191,0.71565199,0.044023894,224.39273,95.001427,95.001427,109.70993,239.10123,14.708499,0.11734506,0.12719941,20.045454,7.7134986,6.2040815,21.31214,8.2254314,6.6301284,7.9682517,42.088688,40.981312,7.288393,7,0,0,0,7,87.490158,0,0,0,173.0614,62.162373,0,-1.2628,0,104.08884,104.0563,20.926258,0,144.63693,0,0,0,0,7.1436601,170.29608,0,0,23.424154,0,0,28.671722,151.31638,131.5,0.97461122,334.10266,369.74744,-1.22952,5.4316778,-220.80847,-1455.0933,-350.02649,-9.2424803,9.2424803,-0.96070999,26.578815,19.12126,-9.9018393,4.7710013,0.0028071757,-21.17238,0.54126692,1.0033489,0.8674013,1.139133,14.67284,5.9820108,-224.2318,-1430.8988,-66.080719,-9.4367104,9.4367104,-2.2309999,2.0565825,4331.895,3.4671345,5.4613824,-205.50835,-1415.193,-357.58603,-9.3343601,9.3343601,-0.34303999,552.59387,385.7117,166.88216,371.65152,180.94234,1051.8358,455.25452,218.82954,596.5813,0.69800216,0.30199784,0.67255819,0.32744181,1.9034519,0.82385015,335.85016,1.3222704,0.19265315,2.9635067,2.0822542,1.3007504,272.53125
mol575,O=C(c1cccc(C)c1)c1ccc(OC)c(OC)c1,92.5,10,0.5,1,5,3.1046598,8.1972761,720,29,12,35,46.77002,1.3362862,16,7,0.19444445,12,36,1,7,0.19444445,23,0,11.266197,10.041451,5.9882703,4.559401,0,256.30099,19,0,0,16,0,0,0,0,3,0,0,20,13.828063,11.413849,9.1513968,6.3433366,0,0.5023343,5.321928,94,1.9141618,1.3804359,-1.3804359,0.13997626,0.25016817,67.208549,55.45002,16.917038,8.458519,0,0,0,69.97583,36.764713,0,0,0,13.566921,5.0075121,0.93204868,0.45844299,0.067951322,0.067951322,0.54155701,0,254.77467,125.31498,18.574432,18.574432,148.03413,0,1.382,-1.38,1.382,-1.38,0.13965268,0.25,0.93204868,0.45844299,0.067951322,0.067951322,0.54155701,0,254.77467,125.31498,18.574432,18.574432,148.03413,0,0.13965268,0.25,15.39,7.1358023,3.7616327,11.162408,5.074903,2.6343062,2.9814808,41.234688,22.281313,7.5296683,1,0,0,0,13,13.566921,0,0,0,218.01039,30.38307,0,3.2432201,21.999775,5.6876111,0,0,33.418941,70.767738,0,123.50229,0,43.81287,7.41575,23.862217,21.999775,0,20.043581,0,123.50229,5.6876111,104.09375,35.529999,0.70400345,273.34912,364.06213,3.45474,4.6589971,-140.0097,-879.51257,-58.82835,-9.1183596,9.1183596,-0.4357,78.65966,13.30065,2.5391934,47.906281,0.060137734,-5.9615288,1.636796,3.5241868,0.097061023,12.231614,45.367085,4.1566148,-140.38354,-872.40131,-63.016232,-9.0560102,9.0560102,-0.51046997,0.93189514,3297.4189,3.5868394,4.2365103,-131.04816,-864.52936,-62.453709,-9.2091503,9.2091503,-0.48537001,513.29932,350.46057,162.83876,475.58575,37.713573,484.33649,224.71748,187.62181,259.61902,0.6827606,0.31723937,0.92652714,0.073472865,0.9435752,0.43779033,292.7392,0.96740174,0.068673633,3.5977626,1.7361324,0.94281721,264.9375
mol2623,[nH0]1c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1,184,13,0.46153846,0.85714287,7,3.4767766,8.4348459,1076,30,16,39,48.361412,1.2400362,18,5,0.12195122,17,41,1,6,0.14634146,23,0,12.322631,11.428204,7.0353322,5.4700847,0,274.367,21,0,0,19,0,0,0,2,0,0,0,23,14.656489,13.372033,10.220346,7.9158163,0,0.48250595,5.523562,108,1.3673998,1.1450838,-1.1450838,0.062563322,0.24472371,34.500408,64.583733,0,0,0,0,0,109.96043,85.784325,0,0,5.6825762,0,0,0.98109031,0.67028171,0.01890968,0.01890968,0.32971832,0,294.82892,201.42734,5.6825762,5.6825762,99.084145,0,1.141,-1.146,1.141,-1.146,0.063102543,0.2443281,0.98109031,0.67028171,0.01890968,0.01890968,0.32971832,0,294.82892,201.42734,5.6825762,5.6825762,99.084145,0,0.063102543,0.2443281,15.879017,7.5130072,4.260355,10.927877,5.0645928,2.8264334,2.6354883,47.642273,22.977726,8.767849,1,0,0,0,16,5.6825762,0,0,0,261.91794,20.098654,0,4.4712,3.1243138,16.78553,0,0,5.9423227,65.794373,0,181.14894,35.286369,2.7567475,9.1440001,0,16.78553,3.1243138,5.9423227,7.4738488,176.43184,35.286369,65.794373,16.129999,0.65873891,300.51147,416.50339,4.5879998,2.324903,-134.08983,-891.15924,104.31779,-7.9207201,7.9207201,-0.55338001,77.297874,11.640072,-0.57609868,54.039249,0.031394843,-1.3177379,1.2167883,4.84267,0.10587499,5.5277038,54.615349,1.9531242,-134.25661,-887.80157,96.469772,-8.11726,8.11726,-0.59182,0.25823686,6083.5962,4.7088437,1.8152452,-123.65311,-876.27496,84.520607,-8.1890402,8.1890402,-0.83753002,564.18573,315.79056,242.94289,554.92468,9.2610464,360.31705,278.41257,72.847672,81.90448,0.55972803,0.430608,0.98358512,0.01641489,0.6386497,0.49347678,323.33478,0.90452212,0.004915277,4.9646363,1.5452783,0.34806588,303.32812
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mol76,O=C(C=C1Cc2ccccc21)c1ccccc1,50.099998,10,0.5,1,5,3.0781248,7.848321,554,22,12,29,33.8619,1.1676517,12,2,0.064516127,12,31,2,3,0.096774191,17,0,9.3888578,8.9806099,5.726615,5.522491,0,220.271,17,0,0,16,0,0,0,0,1,0,0,19,11.664926,10.664926,8.3433371,7.7659864,0,0.56150466,5.2479277,90,1.4747792,0.90445083,-0.90445083,0.20603143,0.31761986,10.739311,42.653858,0,8.458519,0,0,0,27.581837,110.29414,0,0,0,13.566921,0,0.9363935,0.7100175,0.063606493,0.063606493,0.28998247,0,199.72766,151.44289,13.566921,13.566921,61.851692,0,0.90399998,-0.90399998,0.90399998,-0.90399998,0.20575221,0.31747788,0.9363935,0.7100175,0.063606493,0.063606493,0.28998247,0,199.72766,151.44289,13.566921,13.566921,61.851692,0,0.20575221,0.31747788,12.055402,5.3254437,2.5599999,7.9409904,3.406234,1.5991392,1.5911101,36.963516,14.076484,6.9150057,1,0,0,0,15,13.566921,0,0,0,182.7276,8.458519,0,3.50897,0,5.6876111,0,0,33.418941,18.868406,0,179.61742,0,0,6.8895502,23.862217,0,0,9.5567245,3.185575,195.30025,5.6876111,0,17.07,0.68207693,213.29459,322.94156,3.8889999,2.3226333,-109.74257,-643.72522,79.32769,-9.2654104,9.2654104,-0.71491998,61.770058,21.166895,0.43514541,37.787579,0.00024218978,-2.1298351,-0.45379677,3.2614083,0.93410242,0.0077306982,37.352432,2.3277771,-109.90285,-638.33398,59.673538,-9.0872898,9.0872898,-0.67962003,0.47315767,2877.0884,3.6140816,2.2340879,-102.82931,-631.2926,65.844223,-9.3646498,9.3646498,-0.77201998,459.06723,239.81139,219.25584,442.10159,16.965643,216.78949,198.20728,20.555553,18.58222,0.5223884,0.4776116,0.96304321,0.036956772,0.47223911,0.43176091,253.79137,0.90962338,0.0038945994,3.7388978,1.519456,0.23333237,242.15625
mol3883,O=C1NC(=O)C(=NNc2ccccc2C)C(=O)N1,265,10,0.5,1,5,3.0719101,8.0302029,638,26,6,28,50.578022,1.8063579,10,3,0.10344828,6,29,4,4,0.13793103,19,0,9.4813595,6.309401,5.1369362,2.8273504,0,246.226,18,0,0,11,0,0,0,4,3,0,0,19,13.120955,7.2925286,8.575387,3.8938468,0,0.52150291,5.2479277,90,1.8213458,1.9792721,-1.9792721,0.16650026,0.13799216,19.495708,17.061544,0,25.857038,6.6995511,25.899061,17.440542,33.211121,36.764713,0,13.296394,13.566921,27.407623,0,0.6154896,0.52491194,0.17310734,0.38451043,0.47508806,0.21140309,145.68652,124.24677,40.974545,91.013702,112.45345,50.039154,1.9809999,-1.978,1.9809999,-1.978,0.16658254,0.13801821,0.6154896,0.52491194,0.17310734,0.38451043,0.47508806,0.21140309,145.68652,124.24677,40.974545,91.013702,112.45345,50.039154,0.16658254,0.13801821,14.409972,6.43787,3.75,10.011409,4.3673625,2.4992347,2.4290807,32.833931,15.78607,6.2834024,4,0,0,3,6,50.121803,0,0,20.786192,94.850967,56.738708,0,0.12892,36.0215,35.9925,47.724434,0,3.185575,16.663008,0,70.572739,0,59.944977,6.3918099,71.586647,16.663008,36.0215,3.185575,20.644976,70.572739,18.104271,33.326015,99.660004,0.82582545,236.70023,298.15744,0.486,4.3890376,-144.56616,-824.8299,-33.653469,-9.1863604,9.1863604,-1.17416,48.866405,15.153011,-8.7706451,23.871729,0.00063602871,-7.2311358,0.39525899,2.4784331,1.4050134,6.9673357,32.642376,4.0586176,-144.92476,-823.05017,-49.649738,-9.2983398,9.2983398,-1.22365,0.20266709,2858.9246,3.4074886,4.6077642,-129.51573,-802.8891,-57.91151,-9.1175299,9.1175299,-1.29917,435.05396,244.011,191.04297,278.34491,156.70906,483.3858,377.883,52.968033,105.50281,0.56087524,0.43912476,0.63979393,0.36020604,1.1110939,0.86858875,245.0777,1.1138297,0.0054705981,3.2759767,1.6336005,0.24230267,221.0625
mol437,O=C(O)c1ccccc1CC=C,83.800003,6,0.5,1,3,2.4521687,6.8721547,197,15,6,22,29.668934,1.3485879,10,4,0.18181819,6,22,2,5,0.22727273,14,0,6.6564269,5.8009648,3.6751311,3.2474003,0,162.188,12,0,0,10,0,0,0,0,2,0,0,12,8.9746914,6.9746914,5.7532187,4.5985184,0,0.65002245,4.5849624,54,2.4601386,1.0443907,-1.0443907,0.27911907,0.31356356,10.739311,29.857702,0,0,10.324173,14.708499,0,23.164757,49.019615,22.301268,0,0,13.566921,7.7675405,0.74446303,0.63830388,0.11757777,0.255537,0.36169612,0.13795923,135.08266,115.8201,21.334461,46.367134,65.629684,25.032671,1.0470001,-1.044,1.0470001,-1.044,0.27889207,0.31321838,0.74446303,0.63830388,0.11757777,0.255537,0.36169612,0.13795923,135.08266,115.8201,21.334461,46.367134,65.629684,25.032671,0.27889207,0.31321838,10.083333,4.8888888,2.7777777,6.9079466,3.2198112,1.7730441,1.8535236,25.871929,11.89007,4.795404,2,0,0,2,9,0,0,0,0,128.6765,14.708499,27.133842,2.11327,0,7.7454643,0,25.385227,30.233366,18.868406,0,88.215919,0,32.100792,4.7302299,23.862217,0,25.385227,6.37115,0,107.08433,7.7454643,32.100792,37.299999,0.70398372,181.44978,230.386,2.503,2.2051597,-89.263489,-447.13419,-52.727852,-9.8076296,9.8076296,-0.26223999,31.572906,5.2201529,-1.3009337,19.09169,0.15083614,-2.1262388,0.19895132,2.2477379,1.1579801,4.6635394,20.392624,1.9386679,-89.499023,-443.64447,-51.50391,-9.63799,9.63799,-0.24866,0.24579154,959.57178,2.4323685,2.0610099,-83.511581,-438.08249,-51.849449,-9.8887701,9.8887701,-0.29916,359.20187,191.45926,167.7426,280.29269,78.909157,200.45786,175.12328,23.716671,25.334581,0.53301299,0.46698698,0.78032088,0.21967913,0.55806464,0.4875344,194.15367,0.99083924,0.14701153,2.1232727,1.6850537,0.81410694,163.6875
mol2585,OC1=CC(=NNc2ccccc2)C2(C)CCC1C2(C)C,181.5,9,0.44444445,0.80000001,5,3.0236998,8.3444815,783,37,6,42,56.882969,1.3543564,22,6,0.13636364,6,44,2,7,0.15909091,36,0,12.350093,10.955666,7.2480063,6.3271856,0,270.37601,20,0,0,17,0,0,0,2,1,0,0,22,14.380469,11.966255,9.4493256,7.5554786,0,0.49991596,5.4594316,112,1.664705,1.2942958,-1.2942958,0.16757546,0.28104401,66.414955,40.750385,0,8.6190128,10.324173,0,0,54.167339,93.007744,0,13.296394,0,0,7.7675405,0.93853623,0.57156587,0.02638901,0.061463781,0.4284341,0.03507477,276.25583,168.23901,7.7675405,18.091713,126.10853,10.324173,1.295,-1.294,1.295,-1.294,0.16756757,0.28129831,0.93853623,0.57156587,0.02638901,0.061463781,0.4284341,0.03507477,276.25583,168.23901,7.7675405,18.091713,126.10853,10.324173,0.16756757,0.28129831,14.917356,5.3252597,2.390625,12.023964,4.2401662,1.8865107,2.5491803,47.591446,24.710554,8.0254202,2,0,0,2,14,9.4210396,0,0,9.4210396,216.90184,21.857622,13.566921,4.3525,0,20.644976,0,25.385227,4.4107962,21.906435,0,105.85911,37.736813,102.73479,8.2823496,0,16.663008,29.796022,5.2434282,20.644976,143.59592,2.7567475,99.978043,44.619999,0.68045443,294.34753,397.34622,3.983,2.3185956,-139.23976,-989.75146,60.324581,-8.84237,8.84237,-0.08021,411.39499,220.74364,-0.54488206,98.981804,0.55354148,-2.5222685,-0.99609315,71.588959,0.22341444,21.67025,99.297264,1.2711971,-139.45567,-999.60614,128.71365,-5.96948,5.96948,-2.3089199,0.61496156,3164.0967,3.4209034,1.6841677,-128.77437,-996.88623,35.532669,-8.8665199,8.8665199,0.28692001,507.50775,328.43964,179.06812,457.68997,49.817772,425.32935,231.71414,149.37154,193.6152,0.64716184,0.35283819,0.90183842,0.098161593,0.83807456,0.45657259,303.11575,0.94248712,0.17600332,3.1411648,1.5489987,1.3178049,286.875
mol1439,O=[N+]([O-])c1cccc2c(cccc12)C=O,136,7,0.42857143,0.75,4,2.5695026,7.5440617,336,24,10,22,35.647377,1.6203352,7,2,0.086956523,11,23,2,2,0.086956523,10,0,7.7134104,6.0414519,4.3511662,3.5267091,1,201.181,15,0,0,11,0,0,0,1,3,0,0,16,10.836499,7.2591486,7.236382,5.0412416,0,0.59002918,5,76,2.1017609,1.0799505,-1.0799505,0.25812158,0.27379054,14.463444,31.82889,4.2653861,18.504883,0,6.6995511,0,14.463444,49.019615,0,0,0,47.497971,0,0.70977509,0.59429759,0.25434914,0.29022488,0.40570238,0.035875749,132.54567,110.98103,47.497971,54.197521,75.762154,6.6995511,1.081,-1.08,1.081,-1.08,0.25809437,0.27407408,0.70977509,0.59429759,0.25434914,0.29022488,0.40570238,0.035875749,132.54567,110.98103,47.497971,54.197521,75.762154,6.6995511,0.25809437,0.27407408,11.484375,4.8884296,2.24,7.4198961,3.0479805,1.3561282,1.5077133,27.53355,9.8664494,5.4794617,1,0,0,0,11,13.566921,0,0,0,127.5631,40.6306,0,2.5604999,0,7.0856161,20.14522,50.935009,27.047791,0,0,111.00504,0,2.7567475,5.59899,30.947832,0,50.935009,3.185575,7.9026761,105.85911,0,20.14522,62.889999,0.80344743,186.74318,250.3972,2.9860001,2.9655693,-115.71821,-600.21344,20.77108,-9.7226295,9.7226295,-1.60255,52.646141,5.1482639,-0.12700561,35.453205,0.0072898939,-6.2527456,0.90132332,4.9482403,0.17973627,6.1878185,35.580212,3.0560086,-115.94559,-596.62622,28.237459,-9.6171198,9.6171198,-1.55238,0.9688561,1562.8752,2.7872036,3.2140334,-106.26349,-585.11176,3.6895101,-9.8589296,9.8589296,-1.69396,375.12219,176.6407,198.48149,261.78641,113.33578,190.94859,214.36,21.840788,23.411409,0.47088844,0.52911156,0.69786972,0.30213031,0.5090304,0.57144052,201.289,1.0912436,0.01849366,2.2661085,1.8185086,0.30817124,184.35938
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mol3494,[Cl+3]([O-])([O-])([O-])[O-].[P+]([O-])(c1[o+]c(cc(c1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,230.5,11,0.90909094,10,1,3.2948742,9.792078,2636,55,30,59,92.577217,1.5691054,22,5,0.080645159,30,62,0,5,0.080645159,32,0,21.12673,16.201706,14.117507,9.2974348,0,532.91602,37,0,0,29,1,0,0,0,6,1,0,40,26.304909,19.597801,17.748169,13.565646,0,0.32120815,6.321928,192,2.7287751e-08,2.8133459,-2.8133459,0.16562375,0.24089375,2.2085397,115.76004,12.254904,3.574858,0,0,18.437551,75.737961,171.56865,14.74075,2.503756,64.77565,0,15.729136,0.80103767,0.69387007,0.16188642,0.19896233,0.3061299,0.037075922,398.34946,345.05591,80.504791,98.942337,152.2359,18.437551,2.8139999,-2.813,2.8139999,-2.813,0.16560057,0.24102382,0.80103767,0.69387007,0.16188642,0.19896233,0.3061299,0.037075922,398.34946,345.05591,80.504791,98.942337,152.2359,18.437551,0.16560057,0.24102382,29.969999,14.0625,8.4930611,23.266462,10.835622,6.5089312,6.8136916,76.331444,39.916553,14.703332,5,0,2,0,28,80.504791,0,17.244507,0,376.61136,22.012409,0,4.9886999,25.766241,0,100.00406,0,0,9.5073462,0,403.15561,0,11.008733,13.5439,131.94518,0,0,0,18.338022,388.15005,0,11.008733,98.489998,0.79120708,497.29181,673.5481,8.9090004,18.51371,-278.37225,-2420.1826,295.5347,-9.9088001,9.9088001,-3.07932,91.725075,2.9606068,3.1011975,74.398987,0.0081477473,-94.59726,-1.2541063,9.8129072,22.698669,5.7985339,71.297791,41.378136,-279.05377,-2234.5835,443.50549,-8.4480495,8.4480495,-3.8933599,9.3053436,16699.338,5.597837,44.074692,-258.66083,-2220.1616,51.86673,-10.7855,10.7855,-3.7600701,886.02161,387.45779,498.56378,690.42908,195.59248,1090.3063,1402.46,111.10598,312.15366,0.43730065,0.56269938,0.77924639,0.22075364,1.230564,1.5828733,536.40234,1.1268584,0.19986352,4.2708759,2.6518271,1.9093421,472.92188
mol1015,O=C(OCC)NNC(=O)NC1CCCCC1,116,11,0.45454547,0.83333331,6,3.2265446,7.6547956,530,17,0,35,56.085228,1.6024351,19,8,0.22857143,0,35,2,8,0.22857143,33,0,9.5447359,6.8199911,5.713326,3.5236034,1,229.28,16,0,0,10,0,0,0,3,3,0,0,16,11.803119,6.9746914,7.7195454,3.5236034,0,0.54356444,5,70,2.0736752,1.8636454,-1.8636454,0.20353156,0.17930245,58.595978,27.747452,0,25.857038,0,0,36.640053,36.150303,26.103939,0,0,34.884552,2.503756,0.13689101,0.70169228,0.40133318,0.15093397,0.29830772,0.59866679,0.14737374,174.45471,99.779442,37.525196,74.165253,148.84052,36.640053,1.862,-1.864,1.862,-1.864,0.20354457,0.17918456,0.70169228,0.40133318,0.15093397,0.29830772,0.59866679,0.14737374,174.45471,99.779442,37.525196,74.165253,148.84052,36.640053,0.20354457,0.17918456,14.0625,8.1440439,6.3699999,12.474,7.1625042,5.56636,5.5840673,35.975067,25.262934,5.9915357,2,0,0,3,8,27.133842,0,0,24.524654,137.20895,39.14381,0,1.2794,53.787209,12.146593,14.981856,20.926258,0,0,0,0,94.342026,81.050446,5.8698101,58.724319,0,53.787209,3.9819686,0,94.342026,33.072853,33.326015,79.459999,0.75085115,248.61996,305.36011,1.444,1.7919782,-135.49432,-794.16656,-110.84252,-9.5033102,9.5033102,0.37581,9.6332998,6.4651952,-4.2158403,11.511256,8.1926068e-05,-3.4166777,0.13052903,1.2747056,0.33645833,-9.7484694,15.727097,1.5976138,-136.02614,-787.5304,-108.24885,-9.8008204,9.8008204,0.59034997,0.2709569,3394.6191,3.8477995,1.4421893,-123.42541,-773.09058,-117.87087,-9.1637602,9.1637602,0.13959,479.15079,367.08063,112.07018,393.46106,85.689728,683.50409,208.8988,255.01044,474.60532,0.76610667,0.23389333,0.82116336,0.17883666,1.4264907,0.43597716,270.38309,1.0235,0.050696161,4.1903405,1.0867981,0.94348902,224.01562
mol2383,O=C(O)C=Cc1ccc(OC)cc1,173.8,9,0.44444445,0.80000001,5,2.9320219,7.0395775,284,14,6,23,32.848476,1.4281946,10,5,0.2173913,6,23,2,6,0.26086956,15,0,7.2278118,5.9641018,3.7721541,2.7320509,0,178.187,13,0,0,10,0,0,0,0,3,0,0,13,9.681798,6.9746914,6.2195454,3.9494898,0,0.6193822,4.7004399,58,2.1272779,1.1761328,-1.1761328,0.24149108,0.29581007,37.25256,46.846992,0,0,10.324173,14.708499,0,38.973251,24.509808,0,0,0,13.566921,10.271297,0.75123429,0.44448826,0.12134279,0.24876568,0.55551171,0.12742288,147.58261,87.321274,23.838217,48.870888,109.13223,25.032671,1.176,-1.176,1.176,-1.176,0.24149659,0.29591838,0.75123429,0.44448826,0.12134279,0.24876568,0.55551171,0.12742288,147.58261,87.321274,23.838217,48.870888,109.13223,25.032671,0.24149659,0.29591838,11.076923,5.671875,4.1522493,7.8401842,3.88572,2.7662737,2.3434429,26.673929,13.80607,4.9746265,2,0,0,2,8,0,0,0,0,132.71794,25.670774,27.133842,1.793,10.999887,7.7454643,23.862217,25.385227,3.185575,35.383869,0,88.215919,17.643185,5.2434282,4.9663801,23.862217,10.999887,25.385227,8.4290028,0,88.215919,25.388649,35.383869,46.529999,0.73921978,196.45351,241.04738,2.1830001,5.2647061,-103.14793,-491.47437,-87.348152,-9.1691198,9.1691198,-0.67663997,38.629166,8.8120031,-1.8099084,23.968895,0.016240554,-5.7344894,0.49583018,1.7462536,0.10990562,3.5899456,25.778803,5.0183706,-103.46351,-488.86844,-87.898323,-9.0602703,9.0602703,-0.69076002,0.44671595,1964.6652,3.3205214,4.8818417,-96.239426,-481.82928,-88.44651,-9.2410898,9.2410898,-0.72136003,391.74368,247.02998,144.71368,273.96912,117.77457,290.50726,170.18329,102.3163,120.32397,0.63059086,0.36940911,0.69935811,0.30064192,0.74157488,0.43442512,207.07106,0.99850869,0.021856681,3.2237833,1.2067962,0.47660425,178.45312
mol1925,O=C1C(=CC(C=C2C(=O)C3(C)CCC2C3(C)C)(CC(C)C)C(=O)OCC)C2CCC1(C)C2(C)C,156,10,0.5,1,5,3.2281611,9.9534369,2939,70,0,78,94.839661,1.2158931,44,16,0.19753087,0,81,5,18,0.22222222,76,0,22.762384,21.129393,13.311785,12.206614,1,468.67798,34,0,0,30,0,0,0,0,4,0,0,37,25.482763,21.775656,15.587824,12.947525,0,0.34317648,6.2094536,200,1.7163383,2.0751784,-2.0751784,0.13301492,0.15159398,170.61543,32.012836,0,16.917038,0,14.708499,0,66.671326,174.49123,0,0,0,40.700764,2.503756,0.88833266,0.54831398,0.083306551,0.11166734,0.45168605,0.028360792,460.70786,284.36707,43.204517,57.913017,234.25381,14.708499,2.0810001,-2.0780001,2.0810001,-2.0780001,0.13262855,0.15158807,0.88833266,0.54831398,0.083306551,0.11166734,0.45168605,0.028360792,460.70786,284.36707,43.204517,57.913017,234.25381,14.708499,0.13262855,0.15158807,27.046019,8.5139837,3.5925758,23.734051,7.4405661,3.1305268,5.193964,85.346893,52.891109,13.430382,3,0,0,0,27,40.700764,0,0,0,408.43668,34.129295,0,6.4851999,0,19.120686,82.58654,20.926258,13.232388,6.37115,0,35.286369,94.342026,299.93414,13.3925,82.58654,0,13.232388,6.37115,0,129.6284,40.046944,299.93414,60.439999,0.67573595,518.62091,693.58154,6.0770001,3.2394834,-248.14752,-2638.7126,-1.50709,-7.4011798,7.4011798,-1.86994,850.19482,430.92404,0.60150975,209.2422,0.071480632,-5.2800055,-22.102203,225.284,0.34315822,6.9660306,208.60255,4.3505607,-248.83141,-2561.1248,97.264923,-9.4195099,9.4195099,-0.21884,0.73205119,7949.0615,4.1183252,3.1750197,-234.28925,-2610.7893,-30.147829,-7.5135498,7.5135498,-2.2671101,746.86505,517.68945,229.17561,679.28937,67.575729,1077.3118,476.22693,288.51385,601.0849,0.69314992,0.30685008,0.9095208,0.090479165,1.442445,0.63763446,540.6084,0.93513501,0.2785441,3.5104198,2.3824408,1.852704,501.1875
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mol3332,O=C1C(C)C2CC(OC(=O)C)C3C45CCCC(C)(COC4O)C5CC(O)C13C2O,220.10001,8,0.5,1,4,2.8446083,9.5119886,1668,73,0,61,84.015999,1.3773115,32,8,0.12307692,0,65,2,8,0.12307692,63,0,17.336077,14.361443,10.977453,8.8304043,1,408.491,29,0,0,22,0,0,0,0,7,0,0,33,20.930357,14.516144,13.602585,8.9910879,0,0.39679351,6.044394,178,1.7299459,2.6924694,-2.6924694,0.096307419,0.14511135,116.85155,55.258396,8.458519,11.154908,30.972517,14.708499,0,34.805252,46.196667,0,0,0,27.133842,28.310133,0.72950405,0.36497471,0.14830528,0.27049595,0.63502532,0.12219067,272.72531,136.44589,55.443974,101.12499,237.4044,45.681019,2.6930001,-2.691,2.6930001,-2.691,0.096175268,0.14529915,0.72950405,0.36497471,0.14830528,0.27049595,0.63502532,0.12219067,272.72531,136.44589,55.443974,101.12499,237.4044,45.681019,0.096175268,0.14529915,20.877869,6.5089288,2.3367901,19.579048,6.0895104,2.1823931,4.1112695,65.671379,40.730625,10.229236,6,0,0,3,20,29.637598,0,0,0,238.24451,25.670774,40.700764,1.0263,76.155678,13.433075,97.656662,20.926258,17.643185,0,0,0,94.342026,99.978043,10.02254,69.724205,76.155678,17.643185,27.932449,0,94.342026,34.359333,99.978043,113.29,0.76913464,373.85028,531.10468,0.55299997,6.4416723,-238.34937,-2237.4419,-178.6162,-8.6654902,8.6654902,0.52643001,515.04779,254.50317,-4.9853086,132.23701,0.23023491,-8.2990904,4.0651374,80.80484,3.387027,44.110195,137.04176,3.6442566,-239.16823,-2174.6436,-112.19068,-9.0345697,9.0345697,0.68001997,1.5375463,4527.1055,3.3290403,6.962841,-223.41872,-2196.1736,-183.68768,-8.6887598,8.6887598,0.35060999,559.87512,408.71661,151.15849,419.95868,139.91644,1100.6738,406.76749,257.55814,693.90637,0.73001391,0.26998609,0.75009346,0.24990653,1.9659275,0.72653252,375.30679,1.0903997,0.24410795,2.6892927,2.157989,1.3287064,374.625
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mol397,O(C)c1cc2CCN(C)C(C)c2cc1OCc1ccccc1,81.5,11,0.45454547,0.83333331,6,3.2643299,8.6221352,1083,35,12,45,60.38084,1.3417965,23,7,0.14893617,12,47,0,7,0.14893617,35,0,13.503833,12.240123,7.7653284,5.6385164,0,297.39798,22,0,0,19,0,0,0,1,2,0,0,24,15.526733,13.53517,10.685872,7.3433366,0,0.46637034,5.5849624,114,1.5707622,1.4854451,-1.4854451,0.071875595,0.23247728,83.989799,70.401314,16.917038,0,0,0,0,81.823105,61.274521,0,0,0,0,5.0075121,0.98432279,0.46367869,0.015677219,0.015677219,0.53632128,0,314.40579,148.10513,5.0075121,5.0075121,171.30815,0,1.489,-1.483,1.489,-1.483,0.071860306,0.23263654,0.98432279,0.46367869,0.015677219,0.015677219,0.53632128,0,314.40579,148.10513,5.0075121,5.0075121,171.30815,0,0.071860306,0.23263654,16.84375,7.7134986,3.9256198,13.410684,6.0700212,3.0631125,3.7001426,51.48024,30.955761,8.9463921,1,0,0,0,17,0,0,0,0,281.11746,21.924551,0,4.1849699,21.999775,3.1243138,0,18.439579,9.5567245,87.14946,0,123.50229,3.9819686,64.739128,8.8832998,0,25.12409,0,24.025549,0,163.29695,18.439579,101.60707,21.700001,0.6756317,319.4133,440.17767,3.84674,2.1831126,-155.93661,-1135.0483,-21.697519,-8.7177401,8.7177401,0.21822999,76.767929,12.551628,2.893667,54.667583,0.054873403,-0.90579253,0.97330731,5.6221261,0.15126806,2.8984103,51.773914,1.6546558,-156.35208,-1123.9752,-25.080709,-8.7267504,8.7267504,-0.031709999,0.58284217,4834.6182,4.0319219,1.9777659,-145.46606,-1115.4916,-31.257931,-8.8431702,8.8431702,0.13657001,577.37256,404.83322,172.53934,566.83075,10.54182,602.79663,255.87584,232.29387,346.92081,0.70116466,0.29883537,0.98174173,0.018258262,1.0440341,0.44317284,346.20206,0.94877982,0.050594743,3.9357412,2.0268466,0.88527709,313.45312
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mol1608,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(Cc1ccccc1)c1ccc2ccccc2c1,143,11,0.63636363,1.75,4,3.0472829,8.9590864,1156,52,22,52,88.142006,1.6950387,17,7,0.12962963,23,54,4,7,0.12962963,27,0,17.936604,13.29001,10.031872,7.8378749,0,475.41299,35,0,0,24,0,0,0,3,8,0,0,37,25.534805,15.802754,16.667612,11.048809,0,0.32906306,6.2094536,176,9.2806758e-09,2.9447389,-2.9447389,0.10652538,0.11865129,19.440624,96.309311,0,8.458519,18.782692,6.6995511,13.399102,18.880524,134.80394,0,0,0,115.36006,7.7675405,0.63171571,0.62925869,0.2798979,0.36828429,0.37074134,0.088386409,277.89291,276.81207,123.12761,162.00896,163.0898,38.881344,2.9430001,-2.9419999,2.9430001,-2.9419999,0.10669385,0.11862678,0.63171571,0.62925869,0.2798979,0.36828429,0.37074134,0.088386409,277.89291,276.81207,123.12761,162.00896,163.0898,38.881344,0.10669385,0.11862678,29.554419,14.235294,8.5,20.019096,9.5225935,5.6345849,5.4466777,63.291481,23.310518,12.329254,2,0,0,1,22,13.566921,0,0,0,258.04568,138.80884,13.566921,5.3819699,25.385227,26.94446,0,152.80502,30.233366,18.868406,0,252.15051,0,13.513671,12.64945,45.119064,25.385227,152.80502,11.614578,13.416171,265.87299,5.6876111,0,174.75999,0.82681024,439.90189,574.99652,6.303,3.3956954,-280.97177,-2254.3787,36.400921,-9.2509098,9.2509098,-2.4369099,88.969879,11.400607,-16.478216,59.607601,0.075732037,-13.296458,2.7385385,7.66008,4.7919245,7.4873214,76.085815,3.7258859,-281.60046,-2183.9663,64.805923,-9.00422,9.00422,-2.5857999,0.66458809,10696.719,4.7434001,3.542851,-257.20953,-2216.0151,-10.24793,-9.4205999,9.4205999,-2.4393799,677.04645,299.42099,377.62546,421.93442,255.11205,881.19598,1110.974,78.204437,229.77805,0.44224587,0.5577541,0.62319863,0.37680137,1.3015296,1.6409127,470.11621,1.1665682,0.10585131,4.4603124,1.5849054,1.4511538,407.53125
mol3549,O=C(C)c1cc(c(N)cc1N)C(=O)C,234.5,6,0.5,1,3,2.5049582,7.3390279,287,21,6,26,41.972603,1.6143309,12,6,0.23076923,6,26,2,6,0.23076923,18,0,8.1258974,6.1547008,4.1402993,3.1547005,0,192.218,14,0,0,10,0,0,0,2,2,0,0,14,10.878315,6.878315,6.430428,4.121027,0,0.59167278,4.8073549,68,2.6860769,1.2535487,-1.2535487,0.12893096,0.24063806,43.408497,8.5307722,34.476051,16.917038,0,0,0,62.005161,0,0,0,0,27.133842,13.302238,0.80349237,0.49783471,0.19650762,0.19650762,0.50216526,0,165.33752,102.44125,40.436081,40.436081,103.33236,0,1.2539999,-1.253,1.2539999,-1.253,0.1291866,0.24102154,0.80349237,0.49783471,0.19650762,0.19650762,0.50216526,0,165.33752,102.44125,40.436081,40.436081,103.33236,0,0.1291866,0.24102154,12.071428,4.6799998,2.75,8.6939182,3.2763867,1.8836561,2.0346169,29.405516,13.714484,5.3380766,2,0,0,2,6,27.133842,0,0,35.484978,94.850967,30.316141,0,1.2562,65.794373,11.375222,0,0,54.095581,0,0,35.286369,0,72.165527,5.5275798,47.724434,0,0,6.37115,5.513495,101.08074,11.375222,66.652031,86.18,0.74420315,205.77361,258.28699,0.338,3.914619,-108.43649,-588.7406,-57.661678,-8.5973797,8.5973797,-0.15933999,64.581383,12.745043,-1.6097124,27.923624,0.060993511,-1.4416826,1.233407,2.5174203,1.7757035,20.100893,29.533337,2.8442209,-108.70725,-583.40881,-44.348171,-9.03899,9.03899,-0.60614002,0.49971333,1457.2278,2.7533834,2.5253394,-98.953812,-574.17798,-61.404911,-8.6992998,8.6992998,-0.51159,389.61368,248.37054,141.24313,315.75455,73.859123,311.45667,176.97765,107.12742,134.47903,0.63747901,0.36252096,0.81042987,0.18957016,0.79939872,0.45423877,213.17287,1.0261889,0.047583364,2.5326114,1.8205405,0.55245399,187.3125
mol752,N(=Cc1ccccc1)c1ccccc1Nc1ccccc1N=Cc1ccccc1,103,16,0.5,1,8,3.7265723,9.4182434,2516,40,24,50,62.987823,1.2597564,21,6,0.11320755,24,53,2,8,0.1509434,27,0,15.941433,14.547006,9.5170298,8.0534182,0,375.47501,29,0,0,26,0,0,0,3,0,0,0,32,19.727558,17.606237,14.382143,11.749149,0,0.38828552,6,146,1.2556416,1.7486604,-1.7486604,0.076459222,0.14589095,46.890934,98.706825,8.6190128,0,0,0,0,53.436695,171.56865,0,0,0,11.502043,0,0.97056222,0.60530525,0.029437758,0.029437758,0.39469475,0,379.22211,236.5074,11.502043,11.502043,154.21677,0,1.75,-1.749,1.75,-1.749,0.076571427,0.1457976,0.97056222,0.60530525,0.029437758,0.029437758,0.39469475,0,379.22211,236.5074,11.502043,11.502043,154.21677,0,0.076571427,0.1457976,22.203125,12.142772,7,14.553736,7.82793,4.457305,3.9284697,63.062653,26.257347,11.945006,2,0,0,1,22,11.365152,0,0,5.6825762,329.569,26.798204,0,6.9313998,0,18.01075,34.428715,0,6.37115,33.57106,0,317.57733,0,11.02699,12.35587,0,33.57106,0,6.37115,29.037741,317.57733,0,34.428715,36.75,0.67308623,390.72415,557.84088,6.467,2.7379398,-183.66212,-1530.4982,166.38121,-7.9755001,7.9755001,-0.30092001,100.51456,10.340953,1.1709903,66.200211,0.025327951,-0.15619792,0.52547979,5.8235497,0.49961552,17.599041,65.029221,2.4470959,-183.80562,-1516.9408,158.95808,-8.06248,8.06248,-0.32655999,0.55298716,5741.3232,3.9103487,1.9409732,-168.58592,-1500.09,149.45844,-8.1768599,8.1768599,-0.39669999,630.66779,377.76166,252.90616,621.12091,9.5469141,661.08289,442.33286,124.85549,218.75002,0.59898674,0.40101326,0.98486221,0.015137786,1.0482268,0.70137221,429.73892,0.93883419,0.19874279,3.2621841,2.4075441,1.4543005,399.9375
mol1915,O=[N+]([O-])c1cccc(NN=C(C#N)C(=O)OCC)c1,155.5,11,0.45454547,0.83333331,6,3.2641876,8.1841478,796,25,6,29,53.608421,1.8485662,10,8,0.27586207,6,29,3,9,0.31034482,19,1,9.9911423,6.5165076,5.234973,3.0284741,0,262.22501,19,0,0,11,0,0,0,4,4,0,0,19,14.250712,7.5520415,9.0789175,4.0816817,0,0.48546076,5.2479277,86,2.3442824,1.7682267,-1.7682267,0.18330117,0.17531395,44.005516,44.571644,20.299505,8.6190128,6.6995511,6.6995511,14.708499,31.002581,12.254904,0,31.038883,0,47.497971,2.503756,0.7106005,0.46053153,0.18525925,0.2893995,0.53946847,0.10414027,191.79205,124.2981,50.001724,78.109329,145.60329,28.107601,1.7690001,-1.768,1.7690001,-1.768,0.18315433,0.17533937,0.7106005,0.46053153,0.18525925,0.2893995,0.53946847,0.10414027,191.79205,124.2981,50.001724,78.109329,145.60329,28.107601,0.18315433,0.17533937,17.052631,9.03125,5.8775511,11.617596,6.008389,3.837949,3.6738439,33.635929,16.382071,6.5669751,3,0,0,1,8,40.73045,0,0,9.4210396,139.02844,71.241959,0,1.449384,0,35.476055,34.862103,119.52237,0,16.663008,0,70.572739,0,38.839512,6.6400099,41.94772,47.722363,50.935009,16.601746,23.401724,70.572739,31.428471,33.326015,120.3,0.8386209,269.90137,312.68597,1.513,5.1988702,-158.27802,-874.98566,23.49398,-9.6184702,9.6184702,-1.4138499,54.385345,15.587811,0.7721262,32.468754,0.021674681,-5.2144847,0.6732232,2.0037801,0.62745678,3.6301038,31.696627,5.5352335,-158.67433,-872.60211,28.148701,-9.5894098,9.5894098,-1.48585,1.0999234,3902.8271,3.8579147,4.8506627,-142.04474,-848.97937,11.23353,-9.6965799,9.6965799,-1.46645,500.6395,272.3082,228.33133,361.59369,139.04582,481.71317,403.68979,43.97686,78.023399,0.5439207,0.4560793,0.72226357,0.27773643,0.96219569,0.8063482,273.26846,1.1179323,0.029386271,3.9186509,1.6010565,0.67175174,234.5625
mol2184,O=C(OC1CCC2(C)C(CCC3C4CCC(OC(=O)C)(C#Cc5ccccc5)C4(C)CCC32)C1)C,165.5,17,0.47058824,0.8888889,9,3.7445452,9.964592,3654,68,6,75,92.704193,1.2360559,40,10,0.12658228,6,79,2,11,0.1392405,70,1,21.770456,20.137465,13.618097,12.361773,1,476.65698,35,0,0,31,0,0,0,0,4,0,0,39,24.846724,21.43251,16.667088,13.934089,0,0.34185782,6.2854023,198,1.3286222,2.1477318,-2.1477318,0.12126943,0.14530443,184.72702,30.497244,0,0,0,29.416998,0,102.82162,105.87705,0,0,0,29.637598,2.503756,0.87320137,0.49608511,0.066205136,0.1267986,0.50391489,0.060593475,423.92294,240.84004,32.141354,61.558353,244.64127,29.416998,2.1489999,-2.1470001,2.1489999,-2.1470001,0.12098651,0.14531904,0.87320137,0.49608511,0.066205136,0.1267986,0.50391489,0.060593475,423.92294,240.84004,32.141354,61.558353,244.64127,29.416998,0.12098651,0.14531904,26.60092,10.285,4.8188233,22.590157,8.69032,4.0568285,5.6090198,84.43972,49.47628,13.769256,2,0,0,0,29,27.133842,0,0,0,390.07092,34.424511,0,6.3144078,0,15.490929,76.192856,34.061146,20.82876,0,0,88.215919,169.81564,133.30406,13.5098,69.724205,0,17.643185,43.71537,0,258.03159,15.490929,133.30406,52.599998,0.68495822,485.48129,695.89209,8.0120001,4.5164065,-251.54309,-2393.4636,-109.9053,-9.1897802,9.1897802,-0.10127,610.39868,353.02872,-4.3440504,147.05765,0.27967528,-4.2171774,-0.45168132,92.360535,0.41457668,19.434341,151.13959,3.7267559,-252.25632,-2329.1001,-81.04583,-9.1236601,9.1236601,-0.23601,0.75250357,13569.492,5.3355451,4.0330839,-236.94136,-2365.574,-118.92329,-9.3261499,9.3261499,-0.18038,784.68976,562.59528,222.0945,697.13513,87.554611,1209.0172,476.83688,340.50076,732.1803,0.7169652,0.28303477,0.88842136,0.11157864,1.5407583,0.60767567,517.83191,0.95750308,0.073506571,4.6013746,2.3250127,1.2475291,497.8125
mol873,Nc1ccc(cc1)C=Cc1cccc(N)c1,109,10,0.5,1,5,3.1193609,7.6532807,499,19,12,30,38.60078,1.2866926,14,4,0.12903225,12,31,1,5,0.16129032,18,0,8.9282036,7.7735028,5.1307683,4.5534182,0,210.28,16,0,0,14,0,0,0,2,0,0,0,17,11.380469,9.3804693,7.7371836,6.5824828,0,0.56510133,5.0874629,78,1.6428347,1.1496087,-1.1496087,0.10779403,0.26291957,13.399102,42.653858,34.476051,0,0,0,0,53.436695,73.529427,0,0,0,0,13.302238,0.94236398,0.60775542,0.057636008,0.057636008,0.39224458,0,217.49513,140.26836,13.302238,13.302238,90.529015,0,1.147,-1.15,1.147,-1.15,0.10810811,0.26260871,0.94236398,0.60775542,0.057636008,0.057636008,0.39224458,0,217.49513,140.26836,13.302238,13.302238,90.529015,0,0.10810811,0.26260871,12.456747,6.0743804,4.0767999,8.5233278,4.0398445,2.6537278,2.1520574,36.175102,13.984898,6.6549001,0,0,0,2,12,0,0,0,35.484978,162.50203,13.399102,0,3.0214,65.794373,0,0,0,6.37115,0,0,141.14548,35.286369,5.513495,7.0636802,0,0,0,6.37115,5.513495,206.93985,35.286369,0,52.040001,0.66514164,230.79738,316.14316,3.2030001,2.8171294,-104.00653,-602.96362,57.858459,-7.9696398,7.9696398,-0.30096999,66.704666,11.534896,-1.1621794,36.317947,7.9605932e-05,-0.86991006,0.22970515,3.385478,0.75511581,15.236562,37.480125,0.50001001,-104.12592,-599.70892,64.519257,-8.1751204,8.1751204,-0.52250999,0.048776265,3164.4768,3.8792877,0.71057582,-95.320892,-589.6991,57.449902,-8.1702003,8.1702003,-0.51384997,464.74377,272.15289,192.59087,444.03876,20.705019,312.15936,221.47949,79.562027,90.679878,0.58559775,0.41440228,0.95544851,0.044551473,0.67168063,0.47656259,253.24727,0.89007407,2.3167997e-06,3.9582901,1.5069524,0.0060249283,236.25
mol1289,O1COc2cc(N3N=N3)ccc12,129,6,0.5,1,3,2.4364812,6.8515987,187,15,6,17,31.470856,1.8512268,5,1,0.052631579,6,19,1,1,0.052631579,12,0,6.0972948,3.9391575,3.5472393,1.7380339,0,163.136,12,0,0,7,0,0,0,3,2,0,0,14,7.9662552,4.5604777,5.932653,2.4663265,0,0.71067685,4.8073549,68,1.6623799,0.84339243,-0.84339243,0.18974781,0.37355092,0,28.026482,16.917038,21.201273,0,0,0,63.083717,0,1.0995896,0,0,0,5.0075121,0.96299928,0.5112536,0.037000697,0.037000697,0.4887464,0,130.32809,69.190819,5.0075121,5.0075121,66.144791,0,0.84299999,-0.84299999,0.84299999,-0.84299999,0.18979834,0.37366548,0.96299928,0.5112536,0.037000697,0.037000697,0.4887464,0,130.32809,69.190819,5.0075121,5.0075121,66.144791,0,0.18979834,0.37366548,7.4081631,2.75,1.1479592,5.4185953,1.9477037,0.79256719,0.87948483,20.557964,9.9580355,3.9747667,2,0,0,0,4,26.319006,0,0,0,75.73394,29.723692,0,1.5175,24.879045,0,0,22.984112,0,33.080971,0,52.929554,0,13.243604,3.99,0,55.080746,2.8792696,10.486856,2.7567475,52.929554,22.984112,0,46.189999,0.87190944,135.33562,187.10201,-1.921,1.3681582,-96.392036,-437.79303,52.837551,-8.8376904,8.8376904,-0.41584,67.27758,42.127094,-0.41568005,20.474962,1.4998825e-05,-1.9239178,-3.9473414,7.3989711,0.010932649,1.2238818,20.890642,1.0806619,-96.62899,-438.85803,27.284969,-8.7430401,8.7430401,-0.53823,0.21969235,1019.7576,2.5001934,1.5659827,-85.720291,-422.80136,40.929451,-8.8866196,8.8866196,-0.45357001,322.61859,152.81245,169.80615,291.06406,31.554543,128.82089,143.14659,16.993706,14.325693,0.47366285,0.52633715,0.90219241,0.097807571,0.39929777,0.44370222,158.29437,1.1647371,0.017938485,2.2754216,1.3452332,0.30475774,140.0625
mol2102,O=C(O)C(C)=C(C)c1cccc(C)c1,163,7,0.42857143,0.75,4,2.6798043,7.3171158,305,19,6,28,36.283421,1.2958364,14,6,0.21428572,6,28,2,7,0.25,20,0,8.6648626,7.809401,4.4990983,4.0713673,0,190.24199,14,0,0,12,0,0,0,0,2,0,0,14,10.715178,8.7151785,6.5197444,5.3650441,0,0.59167278,4.8073549,66,2.4899344,1.0312172,-1.0312172,0.27851924,0.3178055,40.597015,17.061544,0,0,10.324173,14.708499,0,62.868652,49.019615,0,0,0,13.566921,7.7675405,0.7852518,0.61701769,0.098810017,0.21474819,0.38298231,0.11593818,169.54683,133.22273,21.334461,46.367134,82.691231,25.032671,1.033,-1.0319999,1.033,-1.0319999,0.27783155,0.31782946,0.7852518,0.61701769,0.098810017,0.21474819,0.38298231,0.11593818,169.54683,133.22273,21.334461,46.367134,82.691231,25.032671,0.27783155,0.31782946,12.071428,5.1855955,3.2727273,8.7816219,3.6703355,2.2680163,2.3022499,32.059101,16.262897,5.689888,2,0,0,2,11,0,0,0,0,160.29349,14.708499,27.133842,2.8730199,0,7.7454643,23.862217,25.385227,6.37115,3.185575,0,73.758316,0,99.978043,5.7082801,23.862217,0,25.385227,9.5567245,3.185575,70.572739,7.7454643,99.978043,37.299999,0.68127429,215.91396,279.24435,2.78,4.5361276,-102.77773,-584.8241,-65.899467,-9.55797,9.55797,-0.23839,43.207039,3.9089739,-1.292874,26.057838,0.16801398,-2.6153107,0.39581788,2.6033535,0.43775156,10.07304,27.350714,4.2314763,-103.07899,-580.37097,-67.135834,-9.5252104,9.5252104,-0.30015001,0.65482748,1356.7532,2.6705284,4.3527675,-96.502907,-575.76428,-74.376953,-9.6449604,9.6449604,-0.34621,409.74643,243.79889,165.94754,335.86209,73.884361,251.84425,171.25787,77.851341,80.586388,0.59499943,0.4050006,0.81968272,0.18031727,0.61463439,0.41796061,230.6572,0.94736135,0.17748849,2.5360126,1.5100043,1.0684065,200.8125
mol2175,Clc1ccccc1C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1,165.5,11,0.45454547,0.83333331,6,3.1360548,9.4904861,1908,53,17,41,77.446632,1.8889422,12,5,0.11363637,17,44,1,5,0.11363637,25,1,15.368529,10.773502,8.7793036,5.8540592,0,416.78998,29,0,0,20,1,3,0,4,1,0,0,32,20.758783,12.76722,13.824718,8.16325,0,0.38828552,6,160,1.7046418,2.1866946,-2.1866946,0.19953437,0.12875687,10.993672,67.596069,30.187557,19.649082,0,0,9.0455017,38.973251,103.11137,0,62.889435,0,9.1548758,0,0.94823569,0.60901147,0.026037697,0.051764321,0.39098853,0.025726624,333.40045,214.12894,9.1548758,18.200378,137.47188,9.0455017,2.187,-2.1849999,2.187,-2.1849999,0.19935985,0.12906179,0.94823569,0.60901147,0.026037697,0.051764321,0.39098853,0.025726624,333.40045,214.12894,9.1548758,18.200378,137.47188,9.0455017,0.19935985,0.12906179,22.203125,8.859375,4.2165294,16.342638,6.4442325,3.040364,3.6315777,52.254517,21.043484,10.263317,2,0,0,1,20,27.163528,0,0,17.742489,250.28322,41.801922,0,5.1004839,43.897076,18.439579,0,47.661102,9.1278973,8.0001755,12.170312,165.04602,0,88.843582,9.9772396,0,105.37916,7.7595162,42.955215,39.154541,158.78867,0,39.148643,76.860001,0.87205368,351.60083,477.94073,4.2557602,7.308712,-247.12715,-1771.0907,4.3639598,-9.2212601,9.2212601,-0.83789998,69.396782,14.623517,-2.2282302,48.548378,0.030151231,-4.1736507,1.0165051,6.737576,0.4240104,-1.5593501,50.776611,7.2235899,-245.73834,-1757.3265,-33.848969,-9.5188799,9.5188799,-1.05953,0.40916917,5915.2617,3.7672839,7.2260013,-222.52805,-1725.9573,-32.1031,-9.2835598,9.2835598,-1.1136,590.97754,265.16998,325.80756,574.41553,16.561983,579.9267,711.88953,60.6376,131.96281,0.44869721,0.55130279,0.97197527,0.028024724,0.98130077,1.2045966,376.00388,1.2196872,0.13772687,3.3984621,2.0005314,1.2612227,341.71875
mol2426,O=C(Oc1cccc(N=[N+]([O-])c2cccc(OC(=O)c3ccccc3)c2)c1)c1ccccc1,175,19,0.47368422,0.89999998,10,3.994967,9.7668524,3792,48,24,51,78.413971,1.5375288,18,8,0.14814815,24,54,3,9,0.16666667,27,0,17.327974,14.392304,10.018634,7.9641018,0,438.439,33,0,0,26,0,0,0,2,5,0,0,36,23.045395,17.346724,16.080521,11.565646,0,0.3512581,6.1699252,168,1.1941917,2.328048,-2.328048,0.12833528,0.11766966,35.626438,93.693985,0,0,6.6995511,29.416998,0,85.784325,112.85795,0,26.386564,0,32.141354,0,0.83848381,0.60853249,0.076054916,0.1615162,0.39146751,0.085461281,354.34927,257.1702,32.141354,68.257904,165.43698,36.11655,2.332,-2.3310001,2.332,-2.3310001,0.12821612,0.11754612,0.83848381,0.60853249,0.076054916,0.1615162,0.39146751,0.085461281,354.34927,257.1702,32.141354,68.257904,165.43698,36.11655,0.12821612,0.11754612,26.074074,13.347222,8,17.431965,8.8011436,5.2223244,4.649128,63.972275,27.043726,12.417602,4,0,0,0,20,53.520405,0,0,0,288.96997,67.304466,0,6.0507002,21.999775,19.414993,0,26.836138,54.095581,16.663008,0,317.57733,0,16.000351,12.10604,51.648499,38.662785,26.836138,16.858006,5.513495,317.57733,15.490929,0,93.709999,0.75746572,422.60718,578.82355,6.5409999,4.1935163,-242.24609,-1790.8439,31.574881,-9.3935699,9.3935699,-0.79785001,113.94688,17.363806,-3.9809735,74.712105,0.13895905,-3.8286953,1.7437242,6.4570785,0.91945285,13.531206,78.693077,4.4413738,-242.72963,-1773.9786,8.37008,-9.1495104,9.1495104,-0.98729998,0.90533036,15232.461,5.8942757,4.3343649,-223.11931,-1755.8225,0.49041,-9.3347397,9.3347397,-1.01279,760.53345,419.28467,341.24881,687.55188,72.981552,977.77179,795.45093,78.035858,182.32086,0.55130339,0.44869664,0.90403897,0.095961004,1.2856394,1.0459118,453.03998,1.0758414,0.081272818,5.9129038,1.7727212,1.6856735,407.53125
mol110,O=[N+]([O-])c1ccccc1C#Cc1[nH0]cccc1,54.799999,9,0.44444445,0.80000001,5,3.0377553,7.8614016,558,22,12,25,39.990688,1.5996275,8,3,0.11538462,12,26,1,4,0.15384616,12,1,8.8297262,7.1188021,4.9365864,3.8660254,0,224.21899,17,0,0,13,0,0,0,2,2,0,0,18,12.087576,8.8031187,8.2708569,5.8745747,0,0.54234898,5.1699252,82,1.7649049,1.1412184,-1.1412184,0.25090474,0.22633512,29.00082,38.151123,8.9080906,0,0,6.6995511,0,52.573208,52.573208,0,0,5.6825762,33.931049,0,0.79644316,0.636253,0.1741108,0.20355684,0.36374703,0.029446037,181.20645,144.76004,39.613625,46.313175,82.759583,6.6995511,1.142,-1.142,1.142,-1.142,0.25043783,0.22591944,0.79644316,0.636253,0.1741108,0.20355684,0.36374703,0.029446037,181.20645,144.76004,39.613625,46.313175,82.759583,6.6995511,0.25043783,0.22591944,13.432098,6.8052931,4,8.3705997,4.1005316,2.3457046,2.0190535,32.018345,11.321656,6.4274645,1,0,0,0,12,5.6825762,0,0,0,168.81253,47.330151,0,2.3896079,0,23.871145,0,84.996155,5.9423227,0,0,140.71664,0,2.7567475,6.3313398,7.0856161,16.78553,50.935009,40.003471,2.7567475,140.71664,0,0,58.709999,0.75820041,227.51962,295.72525,3.2739999,4.3197656,-122.41317,-661.52991,120.94626,-9.7079096,9.7079096,-0.96112001,41.547741,3.1595643,-0.29014146,29.990316,0.025254663,-5.3928757,0.62325013,2.1124709,0.30340999,5.6368833,30.280458,4.4291964,-122.59283,-659.77997,113.87091,-9.5187702,9.5187702,-1.04608,1.0618432,2649.4285,3.4374778,4.3711824,-111.42332,-643.22327,100.8527,-9.8596296,9.8596296,-1.02598,450.98709,228.81435,222.17274,356.87204,94.115059,261.30597,253.72127,6.6416044,7.5847125,0.50736338,0.49263659,0.79131317,0.20868681,0.579409,0.56259102,241.9256,1.0587292,0.061452035,3.6140656,1.3183279,0.89590961,211.78125
mol3783,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1cccc(OC)c1,254,13,0.46153846,0.85714287,7,3.4020233,9.3429422,1940,50,12,45,72.652969,1.6145104,17,6,0.125,12,48,5,7,0.14583333,31,0,15.262538,12.196153,8.5619364,5.7260675,0,375.384,28,0,0,21,0,0,0,3,4,0,0,31,19.836134,14.137464,13.507239,8.0993195,0,0.39893496,5.9541965,152,1.4968983,2.4007971,-2.4007971,0.11412213,0.14926039,63.241043,79.2183,6.6995511,8.6190128,10.324173,25.899061,0,51.228157,61.274521,0,9.4210396,3.8753545,27.133842,10.271297,0.78302753,0.45689183,0.11556516,0.21697247,0.54310817,0.10140731,279.70163,163.20421,41.280491,77.503731,194.00114,36.223236,2.3989999,-2.401,2.3989999,-2.401,0.11421426,0.14910454,0.78302753,0.45689183,0.11556516,0.21697247,0.54310817,0.10140731,279.70163,163.20421,41.280491,77.503731,194.00114,36.223236,0.11421426,0.14910454,21.240376,9.0133333,4.1259766,14.708885,6.1494427,2.7852483,3.2304089,54.803482,25.056519,10.29051,4,0,0,2,15,36.554882,0,0,9.4210396,220.6685,58.71896,13.566921,2.5100999,32.012432,13.274315,47.724434,25.385227,6.37115,91.315216,0,146.3889,17.643185,8.0001755,10.59495,47.724434,27.662895,46.39777,17.985727,8.0001755,141.14548,30.9175,68.281059,91.230003,0.76847053,357.20535,488.48196,3.102,6.2156997,-209.0681,-1552.9253,7.2280698,-8.9407597,8.9407597,-0.94221002,109.86921,31.730335,-0.78976178,54.920265,0.028594352,-7.7014899,0.56253415,4.7297912,0.51234967,17.897692,55.710026,5.6621518,-209.56607,-1543.1558,-36.22282,-8.8746099,8.8746099,-0.98111999,0.77890927,6584.499,4.1881623,6.2576385,-191.1745,-1520.5387,-28.851021,-8.8626699,8.8626699,-1.00766,624.98871,407.69626,217.29247,504.81134,120.17738,978.06335,521.71924,190.40379,456.34412,0.65232575,0.34767422,0.80771273,0.19228728,1.5649295,0.83476579,382.75864,1.0944638,0.13081181,4.1111598,1.8930404,1.4869208,342.98438
mol27,O=C(O)C(C)c1ccc(C)cc1,41,7,0.42857143,0.75,4,2.5823689,6.8466625,202,15,6,24,31.800268,1.3250113,12,5,0.20833333,6,24,1,5,0.20833333,17,0,7.2422132,6.3867512,3.9037986,3.4760678,0,164.20399,12,0,0,10,0,0,0,0,2,0,0,12,9.1378279,7.1378284,5.6090608,4.4543605,0,0.65002245,4.5849624,56,2.366498,1.0020629,-1.0020629,0.26624617,0.33013821,29.857702,17.061544,0,0,10.324173,14.708499,0,39.703896,51.228157,0,0,0,13.566921,7.7675405,0.74830353,0.60942066,0.11581068,0.2516965,0.39057937,0.13588582,137.8513,112.26651,21.334461,46.367134,71.95192,25.032671,1.003,-1.0039999,1.003,-1.0039999,0.26620141,0.32968128,0.74830353,0.60942066,0.11581068,0.2516965,0.39057937,0.13588582,137.8513,112.26651,21.334461,46.367134,71.95192,25.032671,0.26620141,0.32968128,10.083333,4.296875,2.7777777,7.4624853,3.0831981,1.9449564,1.9173599,27.205517,14.076484,4.816957,2,0,0,2,9,0,0,0,0,128.6765,14.708499,27.133842,2.18312,0,7.7454643,23.862217,25.385227,6.37115,0,4.4107962,70.572739,0,66.652031,4.72298,23.862217,0,25.385227,10.781946,0,70.572739,7.7454643,66.652031,37.299999,0.69493246,184.21843,236.2877,2.339,4.8389535,-90.501198,-464.98209,-81.112846,-9.6705198,9.6705198,-0.10824,24.478237,1.7833056,-0.84566987,21.575741,0.058395166,-2.6179221,0.28591165,2.5026102,0.44588774,-1.7277262,22.42141,4.5120611,-90.773392,-461.77805,-75.870758,-9.6816397,9.6816397,-0.37786001,0.67931205,1136.572,2.6309137,4.6933737,-84.902184,-456.20578,-84.202522,-9.7783604,9.7783604,-0.22209001,368.69211,216.83768,151.85443,282.83182,85.860291,217.48819,152.46185,64.983246,65.026337,0.58812672,0.41187328,0.76712197,0.23287803,0.58989108,0.41352078,202.72173,0.95632505,0.16762458,2.5349371,1.1434216,1.0378535,171.70312
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mol2530,O=NN(CC(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1,179,12,0.5,1,6,3.4456146,9.6626053,2640,46,24,57,73.657364,1.2922344,26,9,0.15000001,24,60,1,9,0.15000001,35,0,17.418594,16.115919,10.628962,9.6139317,0,406.52899,31,0,0,28,0,0,0,2,1,0,0,34,21.304909,19.020451,15.347668,13.415816,0,0.36875206,6.0874629,156,1.4402901,1.7376915,-1.7376915,0.035707228,0.14877985,8.5307722,143.37764,0,0,0,0,0,8.8341589,245.09808,16.965525,0,0,0,0,1,0.64071381,0,0,0.35928616,0,422.80618,270.89777,0,0,151.90842,0,1.739,-1.735,1.739,-1.735,0.035652675,0.14927953,1,0.64071381,0,0,0.35928616,0,422.80618,270.89777,0,0,151.90842,0,0.035652675,0.14927953,24.134949,13.032024,6.9916768,16.780617,8.9420557,4.7510986,4.840426,69.618614,30.041382,12.825512,2,0,0,0,28,31.589249,0,0,0,370.02014,0,0,6.6339998,0,3.0017917,0,60.978024,12.7423,19.702038,8.8215923,352.86368,0,0,12.6822,0,22.703829,24.098869,21.563892,0,352.86368,36.879158,0,32.669998,0.67305964,422.80618,604.00146,6.8610001,2.635957,-202.65665,-1768.3921,122.11038,-9.3324299,9.3324299,0.2308,98.062202,6.3605142,1.9228525,74.9254,0.0063845781,-0.80897546,0.33695483,10.924755,0.26159111,5.508194,73.002548,1.7846661,-202.9175,-1755.0272,133.67151,-9.1721897,9.1721897,0.01165,0.53445345,7843.2104,4.3923926,1.9057201,-187.83731,-1738.6219,135.76628,-9.4113903,9.4113903,0.043409999,717.61127,415.56607,302.0452,717.61127,0,722.66937,524.0484,113.52086,198.62096,0.57909632,0.42090365,1,0,1.0070485,0.73026782,465.31949,0.95692581,0.24673195,3.8083742,2.0309889,1.8917001,424.82812
mol2889,O=C1C(=CNC(=O)N)C2CCC1(C)C2(C)C,197,7,0.42857143,0.75,4,2.6790473,7.7067614,405,28,0,34,50.895538,1.4969275,18,6,0.17142858,0,35,3,7,0.2,32,0,9.9627609,8.0689144,5.6134257,4.3778272,0,222.28799,16,0,0,12,0,0,0,2,2,0,0,17,12.137828,8.4307213,7.3043661,4.6640668,0,0.56510133,5.0874629,90,2.1417789,1.4789257,-1.4789257,0.21470153,0.23785062,78.669861,4.2653861,0,34.315559,0,0,17.440542,17.402626,56.243034,0,0,13.566921,13.566921,6.7880106,0.7879855,0.4440189,0.14002317,0.21201451,0.5559811,0.071991354,190.89647,107.56751,33.921852,51.362396,134.69135,17.440542,1.482,-1.48,1.482,-1.48,0.2145749,0.23783784,0.7879855,0.4440189,0.14002317,0.21201451,0.5559811,0.071991354,190.89647,107.56751,33.921852,51.362396,134.69135,17.440542,0.2145749,0.23783784,12.456747,3.75,1.5925,10.474344,3.1140392,1.3100547,2.038595,36.926273,21.593725,6.0667672,2,0,0,2,10,27.133842,0,0,23.425066,144.55893,25.899061,0,1.5638,50.90794,10.517568,23.862217,0,4.4107962,3.185575,0,17.214357,37.736813,123.84026,6.04211,47.724434,0,22.421547,3.185575,32.897186,54.951168,10.517568,99.978043,72.190002,0.72484791,242.25885,306.66846,0.153,6.4804411,-123.09501,-787.46149,-49.24955,-9.1550198,9.1550198,0.13341001,310.03769,217.04355,-6.2188568,42.200863,0.38391307,-6.4288993,-5.0924931,44.39661,0.57275599,13.006272,48.039516,5.8865466,-123.47709,-781.25873,-38.81337,-9.4800797,9.4800797,-0.024660001,0.98244548,1920.551,2.9393744,5.3389478,-113.116,-755.64508,0.77758998,-8.7323303,8.7323303,-0.60531002,437.64264,299.75604,137.8866,343.20956,94.43309,444.23846,204.07217,161.86945,240.16629,0.68493336,0.31506664,0.78422332,0.21577671,1.0150713,0.46629864,258.43744,0.98486894,0.24849148,2.5963879,1.3673557,1.2942713,225.70312
mol3403,O=C1N(N=C(c2ccccc2)c2ccccc12)CC(=O)OCC,224,11,0.45454547,0.83333331,6,3.1700768,8.7804546,1144,37,12,39,60.31715,1.5465935,16,6,0.14634146,12,41,3,6,0.14634146,26,0,12.729538,10.610366,7.4131832,5.5486941,1,308.33701,23,0,0,18,0,0,0,2,3,0,0,25,16.233841,12.242276,11.202708,7.5816817,0,0.45137304,5.643856,118,1.71709,1.7808912,-1.7808912,0.15941422,0.17636447,17.213238,79.309402,13.192325,0,0,27.65803,0,31.002581,98.03923,0,9.4210396,0,27.133842,2.503756,0.81243664,0.55029482,0.097021848,0.18756337,0.44970518,0.090541519,248.17781,168.10045,29.637598,57.295628,137.373,27.65803,1.779,-1.781,1.779,-1.781,0.15964025,0.17630544,0.81243664,0.55029482,0.097021848,0.18756337,0.44970518,0.090541519,248.17781,168.10045,29.637598,57.295628,137.373,27.65803,0.15964025,0.17630544,17.811199,8.3927336,4.1587901,12.228417,5.6544466,2.7619359,3.0063014,46.954689,23.303312,8.784853,3,0,0,0,15,36.554882,0,0,0,220.6685,36.861336,0,2.4579,0,18.762787,34.862103,39.365837,33.418941,16.663008,0,158.78867,0,33.326015,8.6192503,58.724319,19.664799,0,9.5567245,0,158.78867,55.126831,33.326015,58.970001,0.74104398,305.47345,416.08459,3.618,2.9722567,-169.04189,-1162.8062,-22.662531,-9.1369801,9.1369801,-0.65408999,69.63929,10.886383,1.002893,47.936031,0.071926773,-2.5475447,1.4961246,2.8789828,0.22861254,6.3698406,46.93314,2.9518261,-169.43094,-1158.5038,-42.58004,-9.1659803,9.1659803,-0.77136999,0.41425824,4194.9438,3.688504,2.790976,-155.38202,-1138.408,-35.821972,-9.1136503,9.1136503,-0.86527997,570.3147,347.23102,223.08366,503.57565,66.739029,617.724,397.31201,124.14736,220.41199,0.60884112,0.39115888,0.88297862,0.1170214,1.0831283,0.69665396,331.47495,1.0293984,0.08213982,3.4424362,2.3898442,0.9866038,299.53125
mol3297,O=C(Nc1[nH0][nH0](c2[nH0]cccc21)C(=O)C)C,218,7,0.42857143,0.75,4,2.7008424,7.7228885,415,23,9,26,45.772869,1.7604951,10,5,0.18518518,10,27,2,5,0.18518518,15,0,8.8901882,6.2320509,4.7162161,2.4553418,0,218.216,16,0,0,10,0,0,0,4,2,0,0,17,11.706742,7.0080719,7.5922241,3.2296154,0,0.56510133,5.0874629,82,2.0686088,1.5011562,-1.5011562,0.16401318,0.20604528,79.833588,15.004698,0,31.000139,25.899061,0,0,24.509808,0,9.4210396,0,5.6825762,27.133842,0.13689101,0.73080266,0.30593565,0.15073214,0.26919737,0.69406432,0.11846522,159.76927,66.884155,32.953308,58.852371,151.73749,25.899061,1.501,-1.501,1.501,-1.501,0.16389073,0.20586276,0.73080266,0.30593565,0.15073214,0.26919737,0.69406432,0.11846522,159.76927,66.884155,32.953308,58.852371,151.73749,25.899061,0.16389073,0.20586276,12.456747,5.1041665,2.6514049,8.3914022,3.337863,1.6954265,1.7505845,30.271931,16.808069,5.789535,4,0,0,1,6,42.237457,0,0,5.6825762,112.94193,48.280186,0,1.0498,0,63.753426,23.862217,0,23.862217,0,0,56.789001,0,68.97995,5.81322,47.724434,35.225109,0,0,24.626945,52.500725,10.517568,66.652031,76.879997,0.79864818,218.62164,273.23172,0.46853,7.5918436,-125.05941,-695.8764,33.883759,-9.0176697,9.0176697,-0.66962999,31.716959,6.2524223,-2.652492,20.65723,0.00015008487,-6.0684767,0.77217567,1.8121608,0.47922128,2.2228193,23.309723,7.0391359,-125.4063,-696.26605,-9.4970398,-9.07864,9.07864,-0.72816002,1.4215155,1864.8611,2.9233441,7.1527557,-111.61707,-674.0647,-7.4299302,-8.7930403,8.7930403,-0.84924001,418.97668,308.21191,110.76479,322.19113,96.785568,462.62607,166.25793,197.44713,296.36813,0.73563021,0.26436979,0.76899534,0.23100466,1.1041809,0.39681906,230.48813,1.0731385,0.01481849,2.8960609,1.9031967,0.35254106,203.34375
mol3183,O=C(Nc1cccc2c(C#N)cccc12)c1ccccc1,211.5,11,0.45454547,0.83333331,6,3.1944985,8.490097,936,33,16,33,46.386806,1.4056607,12,4,0.11428571,17,35,1,4,0.11428571,16,1,11.206315,9.850853,6.5764484,5.6487174,0,272.30701,21,0,0,18,0,0,0,2,1,0,0,23,14.656489,11.949383,10.292025,8.1910715,0,0.48250595,5.523562,108,1.592707,1.3674995,-1.3674995,0.18744746,0.235176,13.325171,69.427292,0,8.6190128,0,12.949531,0,49.019615,85.784325,0,17.742489,0,13.566921,0.13689101,0.90149236,0.61444163,0.050647702,0.098507665,0.38555837,0.047859967,243.91791,166.25024,13.703812,26.653343,104.32101,12.949531,1.369,-1.368,1.369,-1.368,0.18699782,0.23538011,0.90149236,0.61444163,0.050647702,0.098507665,0.38555837,0.047859967,243.91791,166.25024,13.703812,26.653343,104.32101,12.949531,0.18699782,0.23538011,15.879017,7.5130072,3.6734693,10.07403,4.6461635,2.2272243,2.2288377,42.683517,15.396484,8.3364687,2,0,0,1,16,31.30941,0,0,5.6825762,203.0271,19.649082,0,3.963784,0,23.269535,0,47.661102,30.233366,0,0,199.22096,0,2.7567475,8.3058205,23.862217,31.059357,0,22.972897,25.913427,194.07503,5.2587838,0,52.889999,0.7106387,270.57126,383.18625,3.737,5.9373121,-138.85394,-892.70721,73.41404,-8.5630198,8.5630198,-0.96547002,70.162277,5.3257976,-0.12387805,52.588577,0.039225478,-3.2600574,0.92250919,6.9700994,0.13937898,4.3160653,52.712456,5.5590134,-138.97244,-889.3385,68.774063,-8.7868795,8.7868795,-0.98377001,0.73392922,4098.9316,3.8797696,6.1628194,-127.20465,-873.4325,70.540482,-8.6199999,8.6199999,-1.10349,509.68784,257.40402,252.28381,476.9906,32.697224,352.38611,345.12427,5.1201997,7.261837,0.50502288,0.49497712,0.93584853,0.064151473,0.69137633,0.67712873,290.63202,1.0038389,0.026659111,3.6759064,1.7540523,0.60018796,271.26562
mol84,O=C(OCCC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1,51,14,0.5,1,7,3.5816307,9.2239761,2052,37,18,47,62.58519,1.3315997,20,9,0.18367347,18,49,2,9,0.18367347,29,0,14.784811,13.151818,8.7698479,7.4289742,0,360.409,27,0,0,23,0,0,0,0,4,0,0,29,18.89913,15.484917,13.237184,10.357738,0,0.40063059,5.8579812,132,1.4671735,2.0110877,-2.0110877,0.1463744,0.15480925,21.649164,96.633171,0,0,0,29.416998,0,51.228157,134.80394,0,0,0,27.133842,5.0075121,0.83174932,0.5963096,0.08784844,0.16825069,0.4036904,0.080402263,304.31442,218.17345,32.141354,61.558353,147.69933,29.416998,2.0139999,-2.01,2.0139999,-2.01,0.14597815,0.15472637,0.83174932,0.5963096,0.08784844,0.16825069,0.4036904,0.080402263,304.31442,218.17345,32.141354,61.558353,147.69933,29.416998,0.14597815,0.15472637,21.702734,11.869978,7.0775046,15.213118,8.1972256,4.8334851,4.6187167,57.023861,27.612141,10.606797,2,0,0,0,21,27.133842,0,0,0,290.07852,34.424511,0,4.9273,0,15.490929,21.999775,20.926258,57.281158,0,0,264.64777,25.337055,0,10.2493,69.724205,0,0,16.025373,0,283.51617,36.417187,0,52.599998,0.71418464,365.87277,504.64401,5.7550001,3.8639588,-195.17711,-1412.3875,-88.875427,-9.6291704,9.6291704,-0.37334999,74.641953,8.9003963,-0.3487711,59.291107,0.0084237345,-0.56206203,1.0342836,4.7610459,0.31249982,0.64669579,59.639877,3.8936214,-195.58313,-1398.3912,-73.701576,-9.4478302,9.4478302,-0.48741999,0.34634063,8141.1147,4.7527409,3.7503285,-182.4133,-1391.1564,-80.292603,-9.7380505,9.7380505,-0.45651001,672.84033,379.38391,293.45642,604.0451,68.795204,764.07922,589.84741,85.927498,174.2318,0.56385428,0.43614569,0.89775401,0.10224596,1.1356026,0.87665284,398.2836,0.99337536,0.072671324,4.3730426,2.2793095,1.1788682,362.8125
mol1702,O=C(C)C=1=Nc2ccccc2C=1C,147,6,0.33333334,0.5,4,2.4212151,7.1137657,226,19,0,23,32.768898,1.4247346,10,3,0.125,0,24,5,3,0.125,19,0,7.6648631,6.809401,4.2286882,3.5773504,1,172.207,13,0,0,11,0,0,0,1,1,0,0,14,9.4222851,7.7151785,6.1983771,4.8045306,0,0.64772749,4.8073549,68,2.0736277,0.83496505,-0.83496505,0.21149798,0.35290319,27.800856,23.761095,0,15.158071,0,0,0,51.958797,36.764713,0,0,0,19.249496,0,0.88980961,0.61807281,0.11019041,0.11019041,0.38192722,0,155.44353,107.97301,19.249496,19.249496,66.720024,0,0.75099999,-0.75099999,0.75099999,-0.75099999,0.27296937,0.37683091,0.84139025,0.53646296,0.11019041,0.15860975,0.46353704,0.04841933,146.98502,93.716339,19.249496,27.708015,80.976685,8.458519,0.27296937,0.37683091,9.5510206,3.6300001,1.6460905,6.45082,2.3618262,1.037202,1.1719781,27.92993,13.21007,5.1095586,2,0,0,0,9,19.249496,0,0,0,133.16751,15.158071,0,2.0044899,0,8.4443588,23.862217,3.9819686,0,23.156679,0,70.572739,0,66.652031,5.2339001,23.862217,16.78553,3.9819686,6.37115,0,70.572739,8.4443588,66.652031,29.43,0.70346099,174.69302,244.79964,1.272,2.6821592,-89.80484,-475.06091,47.998119,-9.2952299,8.5111303,-5.4086099,48.002712,26.275206,0.71540189,19.858524,0.026740072,0.47640455,-1.5596775,2.8736792,0.12850648,0.52824086,19.143124,3.0527461,-89.998993,-473.17392,26.821989,-9.2618198,8.6150398,-5.4926901,0.40859467,1157.8533,2.5929933,2.7858617,-82.893532,-463.49274,28.440491,-9.4587002,8.6174603,-5.5214601,374.07816,219.04582,155.03235,341.28735,32.79081,183.56039,129.45201,64.013474,54.108391,0.58556163,0.41443837,0.91234237,0.087657645,0.49070063,0.34605604,197.39859,0.95820272,0.021217784,2.5567436,1.7022437,0.37242362,179.71875
mol1205,Brc1ccc(C)c(c1OC)C(=O)O,124.8,5,0.40000001,0.66666669,3,2.2701342,7.1406016,226,20,6,22,36.293957,1.6497253,9,5,0.22727273,6,22,1,5,0.22727273,15,0,8.8823719,5.6547008,4.4327674,2.4106836,0,245.07199,13,0,1,9,0,0,0,0,3,0,0,13,10.008072,6.3009648,6.0745859,3.2271802,0,0.6193822,4.7004399,62,2.7470434,1.1561558,-1.1561558,0.25431913,0.29928663,40.046024,23.535469,8.458519,0,10.324173,14.708499,0,76.835968,12.254904,0,0,0,13.566921,10.271297,0.76728344,0.53775305,0.11351436,0.23271655,0.46224695,0.11920219,161.13089,112.92909,23.838217,48.870888,97.072685,25.032671,1.158,-1.156,1.158,-1.156,0.25388601,0.29930797,0.76728344,0.53775305,0.11351436,0.23271655,0.46224695,0.11920219,161.13089,112.92909,23.838217,48.870888,97.072685,25.032671,0.25388601,0.29930797,11.076923,4.4814816,2.2684309,10.285489,4.1336989,2.0806506,3.2705472,27.297136,14.002863,5.280169,2,0,0,2,8,0,0,0,0,146.978,25.670774,27.133842,2.5376201,10.999887,7.7454643,0,25.385227,30.233366,35.383869,0,38.341473,0,84.523537,5.31143,23.862217,10.999887,25.385227,11.614578,3.0551045,35.286369,7.7454643,114.66398,46.529999,0.97441238,210.00177,251.50746,2.6289999,3.6381211,-112.34325,-558.74908,-97.903702,-9.8233099,9.8233099,-0.77930999,49.300457,6.2722287,-1.5237914,27.881189,0.072920114,-2.621757,1.1817399,2.4746451,1.3124925,11.417735,29.404982,3.77298,-112.41353,-553.34949,-102.39658,-9.8367901,9.8367901,-0.85488999,0.61576033,1706.5886,2.6388674,3.9021761,-105.78402,-551.06738,-97.151443,-9.9897003,9.9897003,-0.83907002,376.13257,185.59482,190.53775,299.79895,76.333603,214.91879,220.26164,4.9429321,5.3428397,0.49342927,0.50657076,0.79705667,0.20294334,0.57139111,0.58559579,211.09306,1.3024919,0.10095829,2.1357524,1.6643912,0.67861253,188.15625
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mol3984,Fc1ccc(cc1)C1c2ccc3ccccc3c2NC=2CC(C)(C)CC(=O)C=21,279,11,0.45454547,0.83333331,6,3.1669381,9.3725243,1764,53,16,50,67.988907,1.3597782,22,3,0.055555556,17,54,2,3,0.055555556,35,0,16.051279,14.765066,9.7327461,8.8396397,0,371.45499,28,0,0,25,0,1,0,1,1,0,0,32,19.465891,16.758783,13.427453,11.456256,0,0.40790597,6,162,1.4662187,1.4799798,-1.4799798,0.10934915,0.19750395,73.436745,42.653858,17.639858,8.458519,0,0,0,39.836739,135.53459,0,0,11.908636,13.703812,0,0.92536575,0.58566356,0.074634269,0.074634269,0.41433644,0,317.5603,200.98378,25.612448,25.612448,142.18898,0,1.484,-1.479,1.484,-1.479,0.10916442,0.1974307,0.92536575,0.58566356,0.074634269,0.074634269,0.41433644,0,317.5603,200.98378,25.612448,25.612448,142.18898,0,0.10916442,0.1974307,19.933594,7.6018324,3.6548443,14.591346,5.4952927,2.6185787,2.8637042,61.128445,26.871553,10.975051,1,0,0,1,23,13.566921,0,0,5.6825762,282.69955,21.857622,0,6.4507999,0,23.698362,23.862217,0,6.37115,5.9423227,4.4107962,190.69879,37.736813,84.368889,11.15087,23.862217,14.960114,0,16.724268,35.034447,214.16866,5.6876111,66.652031,29.1,0.71073097,343.17276,522.63794,5.7989998,5.9873242,-195.81038,-1580.6279,-7.4999299,-8.1262598,8.1262598,-0.59215999,84.017006,7.8689322,-0.65386146,65.187042,0.04162373,-3.309706,0.11527973,9.5464439,0.19225845,1.2576852,65.840904,5.7775702,-195.78001,-1566.2438,0.74862999,-8.2445297,8.2445297,-0.68425,0.76979154,5654.4312,3.9015877,5.3197026,-181.99409,-1554.9045,-18.297729,-8.3062696,8.3062696,-0.70872998,611.95288,365.7193,246.23357,553.05585,58.896999,542.72742,364.17944,119.48573,178.54799,0.59762657,0.40237343,0.90375566,0.096244343,0.88687783,0.5951103,383.2612,0.99489933,0.15095472,3.123522,2.6027319,1.2135786,373.35938
mol3751,O=C1C(=COc2ccccc21)C=C1C(=O)c2ccccc2C1=C1C(=O)c2ccccc2C1=O,250.5,13,0.46153846,0.85714287,7,3.4416094,9.8371782,2868,64,18,47,61.547131,1.3095133,14,1,0.01923077,18,52,7,3,0.057692308,27,0,17.124146,15.082904,10.354399,9.0980759,1,430.41498,33,0,0,28,0,0,0,0,5,0,0,38,22.689505,17.982399,16.05855,12.840901,0,0.36513498,6.2479277,190,1.2706103,2.1521666,-2.1521666,0.092053317,0.1465753,13.251238,91.095886,0,33.834076,0,0,0,38.973251,122.54904,0,0,0,54.267685,2.503756,0.84074211,0.61236769,0.15925787,0.15925787,0.38763231,0,299.70349,218.29373,56.771439,56.771439,138.1812,0,2.152,-2.1489999,2.152,-2.1489999,0.092007436,0.1465798,0.84074211,0.61236769,0.15925787,0.15925787,0.38763231,0,299.70349,218.29373,56.771439,56.771439,138.1812,0,0.092007436,0.1465798,23.401663,9.465066,3.8939967,14.942085,5.9505944,2.420553,2.6943722,62.625103,21.052898,12.054584,4,0,0,0,23,54.267685,0,0,0,247.44576,44.796352,0,4.8013,10.999887,22.750444,0,0,111.37674,9.5567245,0,252.24802,0,5.2434282,12.0362,95.448868,10.999887,0,30.728027,3.185575,249.06244,22.750444,0,77.510002,0.76984537,356.47495,559.09277,4.0279999,1.1789699,-233.06779,-1829.6686,5.5369101,-9.2908897,9.2908897,-1.31036,134.82141,51.515533,-1.7084881,63.562771,0.53002417,-7.143898,-1.0188236,5.8038216,0.23577568,14.428091,65.271255,1.4423571,-233.44119,-1811.8749,-27.98068,-9.1395302,9.1395302,-1.1794699,0.60055429,8749.5801,4.5086851,1.7094865,-216.7002,-1799.0208,-23.700939,-9.3168802,9.3168802,-1.37387,661.53851,357.33652,304.202,574.07349,87.465012,768.98816,653.7301,53.134495,115.25804,0.54015976,0.45984021,0.86778545,0.13221455,1.1624238,0.98819661,405.12082,1.0830604,0.059329573,4.2361856,2.5596159,1.0318358,397.40625
mol914,O=[N+]([O-])c1cc(N)c(cc1C=Cc1ccccc1)C=Cc1ccccc1,111,14,0.5,1,7,3.551826,9.107235,1821,37,18,44,63.048847,1.4329283,18,6,0.13043478,18,46,3,8,0.17391305,25,0,14.078665,12.237604,8.1748657,7.2974348,0,342.39798,26,0,0,22,0,0,0,2,2,0,0,28,18.35516,14.77781,12.63103,10.565646,0,0.41210872,5.8073549,130,1.5034841,1.7086701,-1.7086701,0.16368887,0.17651437,18.954454,74.48275,17.238026,0,0,6.6995511,0,31.135427,159.31375,0,0,0,33.931049,6.6511192,0.86429137,0.6631093,0.11647949,0.13570863,0.3368907,0.019229142,301.12442,231.03134,40.582169,47.281719,117.37478,6.6995511,1.709,-1.71,1.709,-1.71,0.16383851,0.17660819,0.86429137,0.6631093,0.11647949,0.13570863,0.3368907,0.019229142,301.12442,231.03134,40.582169,47.281719,117.37478,6.6995511,0.16383851,0.17660819,20.727041,10.518627,6.2608695,13.820755,6.8893733,4.0483327,3.6621668,54.526276,20.273726,10.348894,0,0,0,1,21,0,0,0,17.742489,265.7981,47.330151,0,5.5177999,32.897186,7.0856161,0,50.935009,12.7423,0,0,211.71822,70.572739,5.513495,10.82488,7.0856161,0,50.935009,12.7423,5.513495,244.6154,70.572739,0,71.839996,0.70845211,348.40613,483.30438,6.447,5.7958608,-178.39999,-1261.2584,109.48461,-8.9570103,8.9570103,-0.62111002,98.483749,9.1022081,-1.365338,54.476681,0.042453349,-2.7217841,0.74806154,4.9085684,0.27698705,29.205778,55.842018,5.2916141,-178.64883,-1248.4653,117.77673,-9.1882896,9.1882896,-0.81432003,1.1180632,7838.9194,4.7847857,5.780827,-164.38252,-1236.7863,96.645622,-9.0623503,9.0623503,-0.80752999,643.638,345.60883,298.02917,560.9577,82.680283,590.64545,509.62991,47.579639,81.015572,0.5369615,0.4630385,0.87154227,0.12845774,0.91766721,0.79179585,383.17874,0.99218833,0.022530437,4.6485958,2.1132264,0.69776082,345.09375
mol960,O=C(OCC1OC(C#N)=CC(OC(=O)C)C1OC(=O)C)C,113.5,9,0.44444445,0.80000001,5,3.0287821,8.5321922,922,28,0,36,59.756741,1.6599095,15,11,0.30555555,0,36,4,11,0.30555555,31,1,11.82146,8.5165081,6.095181,3.4469235,1,297.263,21,0,0,13,0,0,0,1,7,0,0,21,15.991199,9.1627722,9.8286066,4.0317106,0,0.45371634,5.3923173,98,2.8072562,2.2470491,-2.2470491,0.11555874,0.14523686,94.631508,40.54361,35.014294,8.458519,0,44.125496,0,12.254904,0,0,17.742489,0,40.700764,10.015024,0.68749434,0.26595303,0.16711046,0.31250566,0.734047,0.1453952,208.64532,80.713181,50.715786,94.841286,222.77342,44.125496,2.244,-2.2460001,2.244,-2.2460001,0.11586453,0.14514692,0.68749434,0.26595303,0.16711046,0.31250566,0.734047,0.1453952,208.64532,80.713181,50.715786,94.841286,222.77342,44.125496,0.11586453,0.14514692,19.047619,9.2091837,6.7429762,14.79831,7.0575838,5.113472,4.9733481,39.595894,27.596106,7.1055408,4,0,0,0,9,58.443253,0,0,0,171.76738,62.599041,0,0.219184,0,23.236393,134.99214,68.587364,0,5.2434282,0,17.643185,0,99.978043,6.631,115.5862,31.059357,0,41.251122,0,17.643185,44.162651,99.978043,111.92,0.82835239,303.4866,358.86053,-0.095260002,4.5762424,-187.33586,-1199.9707,-235.64494,-10.23712,10.23712,-0.44602999,35.671673,15.732122,-4.0734725,19.367411,0.0072027859,-3.6464126,0.39059529,2.4333222,0.29146093,-2.2589824,23.440884,4.2159815,-188.01268,-1181.4988,-224.48514,-10.24319,10.24319,-0.61116999,0.87846899,3279.8362,3.3216636,4.4054556,-172.94742,-1175.8705,-229.9272,-10.29068,10.29068,-0.55131,539.19958,371.27396,167.9256,394.47446,144.72511,833.13879,377.16092,203.34836,455.97787,0.68856502,0.31143498,0.73159266,0.26840732,1.5451399,0.69948298,314.93173,1.1220118,0.27086914,2.6682408,2.0996459,1.3886883,264.9375
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mol3763,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1cc(C)ccc1O)C,251.5,12,0.5,1,6,3.3687804,9.4572239,2094,52,18,49,71.888229,1.4671068,20,7,0.13461539,18,52,3,8,0.15384616,31,0,16.125305,13.928204,9.2454395,7.4760675,0,384.435,29,0,0,24,0,0,0,2,3,0,0,32,20.543242,16.258783,13.969234,10.420687,0,0.38828552,6,156,1.5288998,2.1987016,-2.1987016,0.12170789,0.162985,27.800856,97.108414,0,0,20.648346,12.949531,0,100.97842,85.784325,0,0,5.6825762,13.566921,15.535081,0.82007194,0.58293569,0.091525242,0.17992803,0.41706428,0.088402793,311.67203,221.54732,34.784576,68.382454,158.50714,33.597878,2.1989999,-2.201,2.1989999,-2.201,0.12187358,0.16265334,0.82007194,0.58293569,0.091525242,0.17992803,0.41706428,0.088402793,311.67203,221.54732,34.784576,68.382454,158.50714,33.597878,0.12187358,0.16265334,22.203125,9.6465025,4.6210938,15.183695,6.499444,3.079453,3.4029508,60.181862,26.122141,11.206075,4,0,0,2,17,19.249496,0,0,0,255.14445,56.664776,27.133842,5.4406199,28.509541,8.0155315,23.862217,25.385227,6.37115,19.971104,0,216.96164,0,80.165703,11.51916,23.862217,42.170757,28.509541,14.800153,13.513671,211.71822,8.0155315,66.652031,73.129997,0.72374719,380.05447,531.17303,4.5489998,4.1381855,-204.71448,-1614.5825,8.4295998,-8.4680204,8.4680204,-0.76304001,122.89846,9.7836924,2.0388539,72.729332,0.24565522,-5.4580212,2.1235354,6.8204346,0.53291303,31.195816,70.690475,4.696569,-205.12547,-1604.2972,-19.732651,-8.39256,8.39256,-0.78237998,0.27377477,7130.3975,4.3067079,4.0434465,-188.88513,-1582.8601,-22.67495,-8.4443502,8.4443502,-0.79857999,650.41467,390.78082,259.63385,556.63037,93.784302,859.32709,571.4541,131.14697,287.87292,0.60081798,0.39918202,0.85580844,0.14419155,1.3211987,0.87859964,405.01468,1.0285026,0.057155129,4.1614408,2.3319757,0.99488151,373.78125
mol360,OC(C)CCc1ccc2CCC(Nc2c1)C,78.5,9,0.44444445,0.80000001,5,3.0016077,7.6703572,466,21,6,37,47.208141,1.2758957,21,6,0.15789473,6,38,0,6,0.15789473,32,0,10.162392,9.2151785,6.213212,5.416338,0,219.32799,16,0,0,14,0,0,0,1,1,0,0,17,11.543606,9.8364992,7.6478672,6.2540202,0,0.56510133,5.0874629,80,1.7955018,1.1028446,-1.1028446,0.19020306,0.35548785,73.826302,21.966473,8.6190128,0,10.324173,0,0,88.972588,24.509808,0,0,0,0.13689101,7.7675405,0.9228003,0.5140835,0.033475935,0.077199683,0.4859165,0.043723743,217.89418,121.38683,7.9044313,18.228603,114.73596,10.324173,1.098,-1.102,1.098,-1.102,0.19125684,0.35571688,0.9228003,0.5140835,0.033475935,0.077199683,0.4859165,0.043723743,217.89418,121.38683,7.9044313,18.228603,114.73596,10.324173,0.19125684,0.35571688,12.456747,5.5576558,3.495199,10.649176,4.6979332,2.9295883,3.1268198,40.544655,23.617348,6.6752648,1,0,0,2,13,0,0,0,5.6825762,189.05151,6.6995511,13.566921,2.7465401,25.385227,18.01075,10.450618,0,6.37115,37.736813,0,52.929554,37.736813,69.408775,6.7849498,0,25.385227,0,16.821768,20.767498,128.40317,0,66.652031,32.259998,0.65428734,236.12279,335.21661,2.8699999,2.3405659,-113.19601,-743.79114,-56.29829,-8.0021,8.0021,0.64072001,39.261662,8.7110271,-1.0725551,28.548525,0.044806506,0.71210492,0.19338271,3.0241404,0.044664331,-1.2602189,29.62108,1.7405326,-113.53106,-737.33929,-44.88332,-8.2249804,8.2249804,0.26074001,0.37836355,2339.1501,3.265743,2.0797558,-105.79217,-730.81268,-51.73032,-7.9135699,7.9135699,0.51719999,463.80777,346.42242,117.38537,416.29019,47.517578,380.37183,129.35867,229.03705,251.01314,0.74690944,0.25309056,0.89754897,0.10245101,0.82010657,0.27890578,274.26474,0.92837244,0.13620922,3.1239409,1.5112834,1.1529384,236.25
mol3625,Oc1cccc(NN=C(C#N)C=2=Nc3ccccc3N=2)c1,239,11,0.45454547,0.83333331,6,3.3125939,8.4712286,1005,29,6,31,50.147804,1.6176711,10,5,0.15151516,6,33,5,6,0.18181819,21,1,10.85487,8.1188021,6.187572,4.1487174,0,276.27899,21,0,0,15,0,0,0,5,1,0,0,23,14.656489,9.828063,10.258351,6.0244045,0,0.48250595,5.523562,108,1.4697068,1.7295407,-1.7295407,0.14866129,0.20802133,6.6995511,55.980709,20.299505,15.318564,10.324173,11.190562,0,61.274521,36.764713,0,31.038883,11.365152,0,7.7675405,0.84834403,0.55297613,0.071384281,0.151656,0.44702387,0.080271713,227.37645,148.2108,19.132692,40.647427,119.81306,21.514736,1.614,-1.615,1.614,-1.615,0.13878563,0.22291021,0.90750355,0.55297613,0.028980777,0.092496477,0.44702387,0.0635157,243.2326,148.2108,7.7675405,24.791264,119.81306,17.023724,0.13878563,0.22291021,15.879017,7.5130072,4.0500002,10.160821,4.6886325,2.478971,2.2685883,39.36993,14.89207,7.6828055,5,0,0,2,10,38.528683,0,0,9.4210396,157.95802,35.256725,13.566921,2.1947739,25.385227,26.158472,0,51.214245,0,50.234066,0,141.14548,0,8.0001755,8.1170502,0,106.67865,3.5531414,21.845175,20.644976,141.14548,8.2702427,0,93.129997,0.76842344,268.02386,359.54004,1.53,4.4502807,-147.75508,-887.7644,181.0256,-8.8151999,9.0671301,-6.0446701,148.89861,45.410675,3.2930675,32.71624,2.1723428,-6.4362612,-4.4701824,46.754288,80.911873,26.315239,29.423174,3.8072603,-147.97578,-888.78986,131.26785,-8.9429197,9.3056402,-6.1382098,0.72847748,4808.2783,4.1717749,4.6442418,-131.42834,-861.2326,152.38284,-8.8433399,9.3212404,-6.24196,520.91638,259.84149,261.07489,466.19131,54.725063,419.38416,421.63596,1.2334126,2.2518029,0.4988161,0.50118387,0.89494461,0.10505537,0.80508924,0.809412,291.4924,1.0860424,0.027879078,4.3001676,1.5419656,0.71800023,254.39062
mol46,O=C1C(=C)C2CCC1(C)C2(C)C,44.799999,4,0.25,0.33333334,3,1.8649843,6.9305148,156,23,0,28,32.552189,1.1625782,16,3,0.10344828,0,29,2,4,0.13793103,27,0,8.1069193,7.6986704,4.6468296,4.4427052,0,164.248,12,0,0,11,0,0,0,0,1,0,0,13,9.1462641,8.1462641,5.4105191,4.833169,0,0.68129086,4.7004399,72,2.4501946,0.66707689,-0.66707689,0.24781808,0.43742958,59.715405,8.5307722,0,8.458519,0,0,0,19.611166,78.544304,0,0,0,13.566921,0,0.92799908,0.59292108,0.072000906,0.072000906,0.40707892,0,174.86017,111.72239,13.566921,13.566921,76.704697,0,0.671,-0.66799998,0.671,-0.66799998,0.24590164,0.43712574,0.92799908,0.59292108,0.072000906,0.072000906,0.40707892,0,174.86017,111.72239,13.566921,13.566921,76.704697,0,0.24590164,0.43712574,8.5917158,2.0793951,0.73469388,7.3780284,1.7586881,0.61397451,1.0813042,30.830688,18.449312,4.8576775,1,0,0,0,10,13.566921,0,0,0,153.66786,8.458519,0,2.5678,0,5.6876111,23.862217,0,4.4107962,3.185575,0,0,37.736813,132.07884,4.8758998,23.862217,0,4.4107962,3.185575,0,37.736813,5.6876111,132.07884,17.07,0.6567241,188.42708,250.10199,2.05,2.7850578,-84.496559,-514.44708,-20.287251,-10.0569,10.0569,0.22279,309.20325,215.13237,0.66071254,46.46627,0.12806025,-2.0376632,-5.4387732,44.10918,0.018824384,9.4157839,45.683628,2.4955883,-84.762146,-509.42441,-12.56646,-10.31817,10.31817,0.08732,0.58616698,763.8219,2.1564829,2.614651,-79.950089,-505.98318,-32.448101,-10.26951,10.26951,0.086000003,366.74982,238.98569,127.76412,336.02026,30.729551,160.35939,85.346436,111.22156,75.012955,0.65163136,0.34836861,0.91621113,0.083788864,0.43724465,0.23271024,207.58119,0.87489569,0.614039,1.6789978,1.4850204,1.3156735,187.73438
mol2529,O=[N+]([O-])c1ccc(c(NC(=O)c2ccccc2)c1)C(=O)OCC,179,11,0.45454547,0.83333331,6,3.2346623,8.7770996,1214,34,12,37,61.837166,1.6712748,14,8,0.21052632,12,38,3,8,0.21052632,23,0,12.314364,9.3259087,6.8456268,4.8558245,0,314.297,23,0,0,16,0,0,0,2,5,0,0,24,16.819626,10.828063,11.024076,6.6565967,0,0.43892586,5.5849624,112,1.9862831,2.0400407,-2.0400407,0.14499661,0.15746638,39.514507,70.541275,0,8.6190128,0,34.357582,0,55.51239,36.764713,0,0,0,61.064888,2.6406472,0.68265903,0.50477368,0.20615678,0.31734094,0.49522635,0.11118418,210.9519,155.98264,63.705536,98.063118,153.03238,34.357582,2.0409999,-2.0380001,2.0409999,-2.0380001,0.14502695,0.15750736,0.68265903,0.50477368,0.20615678,0.31734094,0.49522635,0.11118418,210.9519,155.98264,63.705536,98.063118,153.03238,34.357582,0.14502695,0.15750736,19.326389,9.4746094,5.5,13.533203,6.5174561,3.7324219,3.834872,43.705101,21.052898,8.3239174,2,0,0,1,13,27.133842,0,0,5.6825762,186.37999,77.491936,0,3.0237999,0,38.100616,10.999887,71.861267,54.095581,0,0,141.14548,0,38.839512,8.3448095,65.809937,0,50.935009,6.37115,23.524246,141.14548,33.930508,33.326015,101.22,0.79615474,309.01501,394.76874,3.1110001,8.3832083,-184.44786,-1212.2406,-61.15028,-9.6005297,9.6005297,-1.4733,69.027069,11.032702,-5.0775428,47.799408,0.049808808,-7.3129411,2.3535519,3.912044,1.3182206,3.8795547,52.876949,7.7118783,-184.91336,-1196.4703,-49.07045,-10.00008,10.00008,-1.43794,1.5590838,4352.0991,3.721168,8.412797,-169.15613,-1189.2433,-75.798721,-9.4169102,9.4169102,-1.48941,526.09912,292.91467,233.18442,372.83438,153.26471,597.83887,475.22983,59.730267,122.60902,0.55676711,0.44323286,0.70867711,0.29132289,1.1363617,0.90330857,319.89307,1.125378,0.055388689,3.1817749,2.171468,0.74882442,279.28125
mol801,O=C(Oc1ccc2ccccc2c1)c1ccccc1,105,11,0.45454547,0.83333331,6,3.2064679,8.1723423,752,27,16,31,39.073666,1.2604408,12,3,0.090909094,17,33,1,3,0.090909094,15,0,10.244699,9.4282036,6.0884399,5.4760675,0,248.28099,19,0,0,17,0,0,0,0,2,0,0,21,13.07914,11.372033,9.3264999,7.932653,0,0.51875818,5.3923173,98,1.4752015,1.1830899,-1.1830899,0.2525323,0.23153824,2.2085397,59.64315,0,0,0,14.708499,0,53.436695,98.03923,0,0,0,16.070677,0,0.87391102,0.68636602,0.065834619,0.12608898,0.31363401,0.060254361,213.32762,167.5466,16.070677,30.779177,76.560188,14.708499,1.184,-1.183,1.184,-1.183,0.25253379,0.23161454,0.87391102,0.68636602,0.065834619,0.12608898,0.31363401,0.060254361,213.32762,167.5466,16.070677,30.779177,76.560188,14.708499,0.25253379,0.23161454,13.959184,6.6352043,3.5555556,9.1950579,4.2585301,2.235786,2.0609174,39.525517,15.992484,7.5799084,1,0,0,0,15,13.566921,0,0,0,196.32756,25.670774,0,4.059,10.999887,7.7454643,0,0,27.047791,0,0,216.86414,0,5.2434282,7.5348501,23.862217,10.999887,0,8.4290028,5.1459289,211.71822,7.7454643,0,26.299999,0.70508248,244.1068,352.13043,4.7600002,1.7252402,-129.27011,-788.51581,0.72016001,-8.7597303,8.7597303,-0.41826999,64.613701,6.7716517,-0.35404381,47.204655,0.038842529,-1.1230071,0.50760245,4.5417366,0.051065329,5.5492115,47.558701,1.7069534,-129.46793,-782.82355,-5.3613801,-8.6253204,8.6253204,-0.48471001,0.16491124,3511.7932,3.7609081,1.7312337,-120.76225,-773.66077,-2.86129,-8.8633699,8.8633699,-0.50800002,494.14621,249.97423,244.17198,461.66467,32.481525,295.96948,288.85547,5.8022342,7.114017,0.505871,0.49412903,0.9342674,0.065732621,0.59895122,0.58455467,273.27707,1.0008808,0.057907995,3.9783664,1.2530657,0.95735729,248.0625
mol2667,Nc1[nH0]c[nH0]c2[nH0](c[nH0]c21)C=C=C,186,7,0.42857143,0.75,4,2.5414703,7.0969529,235,18,9,20,31.177437,1.5588719,7,2,0.095238097,10,21,2,4,0.19047619,9,0,6.8053622,4.4391575,3.6163254,1.1422285,0,173.179,13,0,0,8,0,0,0,5,0,0,0,14,9.2591486,5.5604777,6.3256984,1.8737735,0,0.64772749,4.8073549,66,1.9997506,1.4000341,-1.4000341,0.12107907,0.20349686,0,29.542074,86.132767,11.190562,0,0,0,0,22.301268,15.808495,0,17.047728,6.6511192,0,0.87439263,0.32759473,0.12560737,0.12560737,0.6724053,0,164.97516,61.808609,23.698847,23.698847,126.8654,0,1.398,-1.401,1.398,-1.401,0.12160229,0.20342612,0.87439263,0.32759473,0.12560737,0.12560737,0.6724053,0,164.97516,61.808609,23.698847,23.698847,126.8654,0,0.12160229,0.20342612,9.5510206,4.0221605,1.7751479,5.9281936,2.3839548,1.0111028,1.0871189,24.247551,12.932449,4.7816901,3,0,0,1,5,17.047728,0,0,17.742489,115.09749,29.080677,0,0.66409999,32.897186,52.25568,0,0,0,16.417963,0,37.430504,17.214357,34.428715,4.9635401,0,52.25568,0,16.417963,6.187367,66.468246,17.214357,32.100792,69.620003,0.77049881,188.67401,224.76219,0.25106001,2.1482553,-93.303413,-470.08774,145.41266,-8.7427998,8.7427998,-0.34777999,23.247013,6.3059139,-0.7058934,15.747046,0.00049829896,-2.1554286,-0.18702126,1.3799989,0.29976547,0.00057861028,16.452938,2.5683522,-93.458115,-470.96039,105.56745,-9.0956001,9.0956001,-0.49713999,0.18171857,1224.7861,2.6593928,2.7598164,-80.844933,-451.0051,108.08867,-8.7524004,8.7524004,-0.56765997,366.19928,258.41724,107.78204,312.88004,53.319248,361.26727,151.00264,150.63518,210.26463,0.70567375,0.29432622,0.85439825,0.14560173,0.98653197,0.41235104,192.87418,1.0392363,0.0095364209,2.8642964,1.4054888,0.27971172,166.64062
mol185,O=C(OC1CC(C)CCC1C(C)C)C#Cc1ccccc1,63.5,11,0.45454547,0.83333331,6,3.3375733,8.4722004,1034,28,6,45,54.383667,1.2085259,24,8,0.17391305,6,46,1,9,0.19565217,38,1,13.133969,12.317472,7.8363447,7.1923943,0,284.39899,21,0,0,19,0,0,0,0,2,0,0,22,15.242276,13.53517,10.058551,8.6647034,0,0.46827638,5.4594316,102,1.7494167,1.2846382,-1.2846382,0.26450083,0.23467153,94.793983,30.497244,0,0,0,0,14.708499,41.912434,117.51756,0,0,13.566921,0,2.503756,0.90244329,0.5562613,0.050937105,0.097556695,0.44373867,0.04661959,284.72122,175.50066,16.070677,30.779177,139.99973,14.708499,1.284,-1.284,1.284,-1.284,0.26479751,0.23442368,0.90244329,0.5562613,0.050937105,0.097556695,0.44373867,0.04661959,284.72122,175.50066,16.070677,30.779177,139.99973,14.708499,0.26479751,0.23442368,17.355371,8.5850182,5.6055365,13.745088,6.7141156,4.3416872,4.394577,51.047031,29.110968,8.6523447,1,0,0,0,18,13.566921,0,0,0,263.60297,17.212255,0,4.0421081,0,7.7454643,41.330753,34.061146,16.417963,0,0,88.215919,56.605217,99.978043,8.4542999,34.862103,0,13.232388,43.71537,0,144.82114,7.7454643,99.978043,26.299999,0.65743315,315.5004,432.59,6.0879998,2.6740205,-147.57895,-1053.0204,-42.576012,-9.6593199,9.6593199,-0.60707998,43.047901,5.689209,-0.040722363,33.739582,0.0010601325,0.41083711,0.14250299,4.6033044,0.094985768,-1.1277575,33.780304,2.6678655,-147.97171,-1040.1786,-26.101669,-9.4397898,9.4397898,-0.62805998,0.18603255,4847.5464,4.1285443,2.5095117,-139.09312,-1035.7466,-36.272888,-9.7047005,9.7047005,-0.62312001,588.29303,391.34467,196.94838,556.81793,31.475128,502.48657,252.88171,194.39629,249.60484,0.66522062,0.33477938,0.94649756,0.053502463,0.85414326,0.42985672,353.63486,0.90853226,0.11751008,3.8633657,1.9381517,1.3243518,313.03125
mol101,O=C(C)CCc1oc2ccccc2c1c1oc(C)cc1,53.5,9,0.44444445,0.80000001,5,2.989589,8.3715668,781,28,14,36,47.875546,1.3298762,16,6,0.15789473,15,38,1,6,0.15789473,22,0,11.60306,10.378315,6.7157612,5.6951408,1,268.31198,20,0,0,17,0,0,0,0,3,0,0,22,14.112519,11.698306,9.6478672,7.4375238,0,0.49991596,5.4594316,106,1.7032896,1.4529713,-1.4529713,0.095697679,0.31649101,62.265026,27.800856,42.292599,0,0,0,0,74.260063,36.764713,0,0,0,13.566921,5.0075121,0.92909378,0.49473336,0.070906237,0.070906237,0.50526661,0,243.38326,129.59921,18.574432,18.574432,132.35847,0,1.456,-1.452,1.456,-1.452,0.095467031,0.31680441,0.92909378,0.49473336,0.070906237,0.070906237,0.50526661,0,243.38326,129.59921,18.574432,18.574432,132.35847,0,0.095467031,0.31680441,14.917356,6.405827,3.2766211,10.379901,4.3641539,2.1979012,2.2649744,42.994686,22.281313,7.853301,1,0,0,0,12,13.566921,0,0,0,189.70193,47.30011,0,4.52279,0,5.6876111,23.862217,0,10.897642,37.883099,0,121.90268,18.868406,66.652031,7.7655001,42.876907,0,0,10.897642,16.043571,143.59592,5.6876111,66.652031,43.349998,0.71627176,261.9577,374.59525,2.9319999,1.6019444,-145.51178,-943.88837,-27.81608,-8.3687,8.3687,-0.44736999,21.785862,4.8650622,-4.4310865,14.422707,0.066643827,-3.0087271,-0.072120659,1.6472863,0.047179725,0.85628343,18.853794,1.5921416,-145.92709,-939.07074,-61.740841,-8.4477997,8.4477997,-0.52598,0.14953147,3271.3052,3.4917285,1.7844716,-136.17096,-928.6593,-50.796619,-8.4621696,8.4621696,-0.51998001,514.39557,318.66583,195.72974,472.34421,42.051373,463.97745,284.19958,122.93609,179.77786,0.61949569,0.38050434,0.91825092,0.081749089,0.9019857,0.55249226,303.21667,1.001573,0.038164306,3.0728602,2.5008774,0.60030437,267.89062
mol788,N#Cc1c2ccccc2[nH0](C)c1C,104.5,6,0.5,1,3,2.3080299,7.1322675,218,21,9,23,30.768896,1.3377781,10,3,0.125,10,24,0,3,0.125,13,1,7.7038283,6.809401,4.195384,3.0773504,0,170.215,13,0,0,11,0,0,0,2,0,0,0,14,9.4222851,7.8449349,6.2532187,4.3020949,0,0.64772749,4.8073549,68,2.1661856,0.76936483,-0.76936483,0.13197695,0.44953933,57.739098,25.969635,20.299505,0,0,0,0,31.002581,36.764713,0,17.742489,0,0,0,1,0.45119604,0,0,0.54880393,0,189.51802,85.509781,0,0,104.00824,0,0.76999998,-0.76999998,0.76999998,-0.76999998,0.13246754,0.44935066,1,0.45119604,0,0,0.54880393,0,189.51802,85.509781,0,0,104.00824,0,0.13246754,0.44935066,9.5510206,3.6300001,1.4268727,6.133719,2.2340765,0.84657359,1.054092,28.22793,13.57207,5.2974834,1,0,0,0,9,17.742489,0,0,0,151.25847,13.399102,0,2.7176039,0,1.8990928,0,47.661102,5.9423227,0,0,75.289841,0,66.223206,5.2652001,0,32.95845,0,22.544069,4.7171016,70.572739,0,66.223206,28.719999,0.68052822,189.51802,250.12187,2.5799999,5.1658959,-84.910919,-463.95996,82.182999,-8.5763397,8.5763397,-0.22316,22.909876,2.1960957,0.52786404,19.102619,1.5708432e-05,-0.91838276,-0.09337265,2.046042,0.65452403,-0.34152421,18.574755,4.784143,-85.027016,-462.42401,65.374603,-8.6582098,8.6582098,-0.36065,0.45465013,1079.3416,2.5181439,5.6350284,-77.21138,-450.55466,65.863899,-8.6000299,8.6000299,-0.40184999,371.19577,233.46516,137.73061,371.19577,0,179.76817,106.05257,95.73455,73.715599,0.62895423,0.37104574,1,0,0.48429477,0.28570521,203.20001,0.91077334,0.025773924,2.32373,1.7792715,0.37305763,186.89062
mol2265,Clc1cc(Cl)c(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c(Cl)c1,169,12,0.5,1,6,3.3612516,8.8751831,1378,39,15,34,59.389927,1.7467626,10,5,0.1388889,16,36,1,6,0.16666667,18,1,14.654636,8.9641018,7.9453521,3.9820509,0,378.64999,24,0,0,16,3,0,0,5,0,0,0,26,17.26722,10.568549,11.507239,5.6910715,0,0.43739632,5.7004399,126,1.5723728,1.5815958,-1.5815958,0.12439396,0.20541121,40.554592,54.730461,20.299505,26.509127,0,0,0,49.019615,113.25565,0,31.038883,5.6825762,0,0,0.98333997,0.58341342,0.016660029,0.016660029,0.41658658,0,335.40784,198.99672,5.6825762,5.6825762,142.09369,0,1.584,-1.581,1.584,-1.581,0.12436869,0.20556609,0.98333997,0.58341342,0.016660029,0.016660029,0.41658658,0,335.40784,198.99672,5.6825762,5.6825762,142.09369,0,0.12436869,0.20556609,18.781065,8.1314831,4.0655999,15.507787,6.6549487,3.3061564,4.3001471,46.867931,16.812071,9.5640574,3,0,0,1,14,32.846104,0,0,9.4210396,251.35501,37.988766,0,5.3113842,0,39.329597,0,47.661102,2.3279202,16.663008,0,120.6492,0,153.09987,9.9259701,0,66.406982,0,18.929667,35.43507,105.85911,2.7567475,150.34312,66,0.88301492,341.09042,428.81494,4.8709998,1.3477255,-188.10197,-1188.8896,169.19279,-8.5704803,8.5704803,-1.1337301,71.540604,15.304933,4.9941397,48.006466,0.0044441414,-2.3240643,0.36414126,4.1958985,0.49876025,3.6647236,43.012325,2.0484064,-185.71979,-1182.1577,135.52722,-8.8391504,8.8391504,-1.2689101,0.27314633,7172.9102,4.3523993,1.983008,-165.10808,-1154.4315,138.46873,-8.67101,8.67101,-1.21044,572.78265,245.77211,327.01056,566.73865,6.0439949,389.30301,517.00372,81.238457,127.70069,0.42908439,0.57091558,0.98944801,0.010551986,0.67966968,0.90261757,346.23251,1.1626176,0.0038062879,4.105381,1.9521739,0.25328198,325.6875
mol2812,ON=C(Cc1ccccc1)C(=NO)Cc1ccccc1,193,11,0.45454547,0.83333331,6,3.2065432,8.3533678,866,26,12,36,54.117302,1.5032583,16,7,0.1891892,12,37,2,9,0.24324325,23,0,10.976571,9.1877165,6.3327942,5.4855809,0,268.31598,20,0,0,16,0,0,0,2,2,0,0,21,14.208896,10.794683,9.8300295,7.5993195,0,0.48464775,5.3923173,94,1.8219906,1.4929155,-1.4929155,0.16519563,0.17794871,34.464172,56.052963,0,0,20.648346,0,0,4.4170794,122.54904,21.770523,0,0,22.332287,0,0.84771299,0.60612357,0.079126738,0.15228701,0.39387643,0.073160268,239.25377,171.06892,22.332287,42.980633,111.16548,20.648346,1.4960001,-1.49,1.4960001,-1.49,0.16510695,0.1785235,0.84771299,0.60612357,0.079126738,0.15228701,0.39387643,0.073160268,239.25377,171.06892,22.332287,42.980633,111.16548,20.648346,0.16510695,0.1785235,16.371881,9.1065092,5.3789062,11.472034,6.2503705,3.6361711,3.5852232,42.632687,17.491312,7.9765267,4,0,0,2,14,21.770523,0,0,0,194.11902,13.399102,33.931049,3.1321399,0,5.513495,51.208206,0,6.37115,76.536537,0,176.43184,0,0,8.0419598,0,38.799725,51.208206,6.37115,0,214.16866,5.513495,0,65.18,0.71503538,282.23441,375.24857,3.6440001,0.55494595,-143.97148,-956.89111,46.61644,-9.3813105,9.3813105,0.32426,54.617928,5.341785,1.2389343,38.733585,0.037299704,-3.9980199,0.81123394,3.1898048,2.0390933,6.5042157,37.494652,0.61206293,-144.30623,-946.68359,29.313459,-9.22896,9.22896,0.096950002,0.14556298,2966.8423,3.3252473,0.81312913,-132.255,-935.05109,59.127411,-9.4854803,9.4854803,0.11251,503.22333,302.73279,200.49054,406.4472,96.776123,452.88828,298.7309,102.24226,154.15738,0.60158736,0.39841264,0.80768752,0.19231248,0.8999747,0.59363484,308.36481,0.97847426,0.19618012,2.8235142,1.9556935,1.2505972,274.21875
mol3714,[S+2]([O-])([O-])([O-])c1cc([N+](=O)[O-])ccc1C#Cc1ccc([N+](=O)[O-])cc1[S+2]([O-])([O-])[O-].[nH0+]1(C)ccccc1.[nH0+]1(C)ccccc1,246.5,13,0.76923078,3.3333333,3,3.4646931,9.4511509,2170,55,24,64,120.46179,1.8822155,22,8,0.12307692,24,65,2,9,0.13846155,38,1,23.558432,15.237604,14.222213,6.8927345,0,614.612,42,0,0,26,0,0,0,4,10,0,2,43,31.501425,18.192024,19.590261,10.249149,0,0.28107527,6.4262648,206,1.6495497e-08,4.7259903,-4.7259903,0.060243148,0.09744928,73.529427,84.833015,92.465813,66.983665,0,21.768305,0,24.509808,56.126797,23.025566,0,0,67.862099,96.049568,0.69417983,0.44070172,0.26996717,0.3058202,0.55929828,0.035853017,421.47409,267.57382,163.91167,185.67998,339.58023,21.768305,4.7280002,-4.7280002,4.7280002,-4.7280002,0.060279187,0.097504228,0.69417983,0.44070172,0.26996717,0.3058202,0.55929828,0.035853017,421.47409,267.57382,163.91167,185.67998,339.58023,21.768305,0.060279187,0.097504228,38.183884,18.222221,13.900646,29.701017,14.082088,10.693845,9.9583893,78.649445,45.390553,15.301585,0,6,2,0,26,96.049568,96.049568,0,0,391.15823,104.28677,0,2.4516079,3.7981856,158.68629,16.193399,135.93117,6.37115,3.1014678,0,280.57565,0,71.307869,14.38972,162.48448,0,104.97148,40.432297,5.513495,280.57565,0,81.987778,201.82001,0.86166859,607.15405,713.28119,5.4879999,138.20522,-348.50882,-2747.0249,63.636131,-7.3364201,7.3364201,-5.11445,66.533577,22.654314,-36.282063,41.963299,0.030924642,-156.52887,3.0222743,6.7227931,12.270114,-7.8600245,78.245361,139.94145,-351.76855,-2701.1667,403.43265,-7.3429198,7.3429198,-5.3577199,30.236471,58414.988,9.7490349,139.13947,-319.25705,-2669.7461,38.639229,-7.2882199,7.2882199,-5.4314198,947.4895,591.7312,355.7583,652.29419,295.19534,2797.7051,1682.0253,235.97289,1115.6798,0.62452531,0.37547466,0.68844473,0.31155527,2.9527557,1.7752442,603.95447,1.2526724,0.016734861,10.736911,1.8329513,1.3889621,490.64062
mol629,O(C)c1ccc2c([nH0](C)c3CCCCc32)c1,96,8,0.5,1,4,2.6969433,7.7146044,397,27,9,33,43.675167,1.3234899,17,3,0.085714288,10,35,0,3,0.085714288,25,0,9.9159403,9.0604782,5.9519401,4.4451408,0,215.29599,16,0,0,14,0,0,0,1,1,0,0,18,11.120955,9.8364992,7.8088617,5.4494896,0,0.58587331,5.1699252,88,1.7778239,0.93519342,-0.93519342,0.083190151,0.37195033,104.06368,40.750385,0,0,0,0,0,73.778503,0,0,0,0,0,2.503756,0.98867571,0.34501821,0.011324277,0.011324277,0.65498179,0,218.59258,76.282257,2.503756,2.503756,144.81407,0,0.93599999,-0.93599999,0.93599999,-0.93599999,0.083333336,0.37179488,0.98867571,0.34501821,0.011324277,0.011324277,0.65498179,0,218.59258,76.282257,2.503756,2.503756,144.81407,0,0.083333336,0.37179488,11.111111,4.3491125,1.7645429,8.6806393,3.3370187,1.3356347,1.8104661,37.87748,22.480518,6.5615611,0,0,0,0,11,0,0,0,0,184.63443,24.361378,0,3.42484,10.999887,1.8990928,0,0,5.9423227,73.120682,0,57.646656,37.736813,38.140617,6.6394,0,12.898981,0,11.185751,4.7171016,128.40317,0,68.281059,14.16,0.67454159,221.09633,319.1738,3.6670001,1.123203,-110.71835,-705.61298,1.65537,-7.8359599,7.8359599,0.32148001,35.563408,10.207547,-0.34546548,28.419847,0.011152287,-1.4558085,-0.17292054,3.1407886,0.0271734,-6.0430059,28.765312,0.73742324,-111.01866,-700.72089,-10.92013,-8.0368299,8.0368299,0.088830002,0.35943907,2044.7261,3.0817654,1.0997968,-103.06351,-691.82391,-14.97157,-7.9298902,7.9298902,0.22069,444.86566,360.82089,84.044792,434.73166,10.134026,337.72833,78.665924,276.77609,259.06241,0.81107825,0.18892173,0.97722006,0.022779968,0.75916928,0.17683074,255.25548,0.92284131,0.032677907,3.1546431,1.7344861,0.57026583,233.29688
mol673,O=C(Oc1ccc(cc1)C(=O)C=Cc1ccc(N(C)C)cc1)c1ccccc1OC,98.5,18,0.5,1,9,3.984509,9.4660759,3077,45,18,53,75.441452,1.4234236,23,11,0.2,18,55,3,12,0.21818182,34,0,17.163111,15.082904,9.4276714,6.8807683,1,401.46198,30,0,0,25,0,0,0,1,4,0,0,32,21.509861,17.518297,14.473565,9.8989792,0,0.37005648,6,150,1.3290827,2.1010563,-2.1010563,0.14339098,0.16521856,59.498066,91.637138,0,8.458519,0,0,14.708499,158.98006,61.274521,0,0,0,29.637598,2.503756,0.89020377,0.59150928,0.075325742,0.10979624,0.40849069,0.034470502,379.8483,252.39592,32.141354,46.849854,174.30223,14.708499,2.099,-2.098,2.099,-2.098,0.14340162,0.16539562,0.89020377,0.59150928,0.075325742,0.10979624,0.40849069,0.034470502,379.8483,252.39592,32.141354,46.849854,174.30223,14.708499,0.14340162,0.16539562,24.638672,12.296376,7.2592592,17.421047,8.581953,5.0198736,4.9835539,63.644238,32.871761,11.799322,2,0,0,0,20,27.133842,0,0,0,331.40189,51.791122,0,4.8765001,25.12409,13.433075,0,0,57.281158,101.17825,0,229.36139,17.643185,13.243604,11.8528,47.724434,21.999775,3.1243138,20.043581,2.7567475,229.36139,31.07626,101.17825,55.84,0.70991951,426.69815,565.50354,5.5289998,3.8583722,-216.95816,-1585.3369,-32.595051,-8.0872698,8.0872698,-0.48484001,121.58708,23.413651,0.42642105,71.892296,0.10210161,-4.0709682,2.2039294,5.5611172,0.38139075,18.413988,71.465874,3.5436213,-217.45735,-1569.922,-42.518848,-8.3240499,8.3240499,-0.38231,0.75810248,14560.049,6.0222559,3.3547392,-201.68883,-1557.9894,-50.615719,-8.4107199,8.4107199,-0.64703,736.75189,429.26834,307.48358,673.97229,62.779621,901.03424,645.10052,121.78475,255.93367,0.58264977,0.41735023,0.91478866,0.085211344,1.2229818,0.87560081,446.20306,0.99023271,0.032525618,6.3453422,1.7200673,1.1443735,405.42188
mol1568,S=C1C=C(OC(C)=C1)C,141.5,4,0.25,0.33333334,3,1.9591479,6.0257225,84,9,0,17,25.835384,1.5197284,8,2,0.11764706,0,17,3,2,0.11764706,14,0,6.2876935,4.6547008,3.1753213,2.1547005,0,140.20599,9,0,0,7,0,0,0,0,1,0,1,9,6.8533711,5.1462646,4.1815405,2.7876937,0,0.7642045,4.1699252,42,2.3976169,0.5163123,-0.5163123,0.18896239,0.61670339,25.592316,56.832321,0,0,0,0,0,62.005161,4.1846013,0,0,0,0,2.503756,0.98343182,0.45456827,0.016568203,0.016568203,0.54543173,0,148.6144,68.69352,2.503756,2.503756,82.424637,0,0.51999998,-0.51700002,0.51999998,-0.51700002,0.18846154,0.61508703,0.98343182,0.45456827,0.016568203,0.016568203,0.54543173,0,148.6144,68.69352,2.503756,2.503756,82.424637,0,0.18846154,0.61508703,7.1111112,2.7222223,2,5.9710946,2.2297637,1.5991262,1.4793478,21.356344,11.801656,4.0296302,1,0,0,0,4,31.384512,0,0,0,90.433891,23.605396,0,1.9661,0,1.1421763,10.999887,0,0,10.486856,0,35.286369,0,111.84406,4.1198001,10.999887,0,0,10.486856,0,35.286369,1.1421763,111.84406,41.32,0.76027149,151.11816,184.4157,0.64300001,5.0095158,-65.908005,-294.7691,5.63766,-8.2836504,8.2836504,-1.0122401,17.03075,3.2841377,-1.4572574,12.819359,0,-0.79793686,0.14592604,0.5231896,3.0872719,0.25813729,14.276616,3.9872313,-67.574455,-295.7789,-6.0687599,-8.7322702,8.7322702,-0.97812003,0.38611534,725.24872,2.2743652,5.7892017,-62.055782,-287.36359,8.2392502,-8.5679197,8.5679197,-1.4744999,328.25198,244.2863,83.965668,323.86514,4.3868442,127.02888,43.410252,160.32063,83.618629,0.74420363,0.25579637,0.98663574,0.013364258,0.38698587,0.13224673,167.02406,0.96330476,0.043268293,2.0760627,1.5330896,0.43184248,145.54688
mol125,[Si](C)(C)(C)C1=CC2(CCCCC2)CC1=O,56,7,0.42857143,0.75,4,2.6124458,7.5302668,337,22,0,37,46.536564,1.2577449,22,4,0.10526316,0,38,2,4,0.10526316,36,0,11.228239,9.3199911,9.6956882,4.2415638,1,222.403,15,0,0,13,0,0,0,0,1,0,0,16,11.104448,9.6044483,6.930069,4.5640435,0,0.59002918,5,82,2.0891249,0.8212893,-0.8212893,0.19273169,0.35622165,98.274422,8.9697542,0,8.458519,0,0,0,20.848061,98.312561,0,0,0,13.566921,0,0.94538939,0.53426486,0.054610588,0.054610588,0.46573517,0,234.86331,132.72754,13.566921,13.566921,115.70269,0,0.82599998,-0.82099998,0.82599998,-0.82099998,0.19128329,0.35688186,0.94538939,0.53426486,0.054610588,0.054610588,0.46573517,0,234.86331,132.72754,13.566921,13.566921,115.70269,0,0.19128329,0.35688186,11.484375,3.7855999,2.24,11.984021,3.9628689,2.3509552,3.1660736,43.731445,39.488552,7.0984445,1,0,0,0,13,13.566921,0,0,0,210.7453,8.458519,0,3.7135,0,22.127531,23.862217,0,0,0,0,17.643185,113.21043,85.660507,6.6571002,23.862217,0,0,0,0,130.85362,5.6876111,102.10043,17.07,0.65865493,248.43024,337.66238,1.544,3.4882448,-102.92073,-684.38489,-84.486313,-10.12629,10.12629,0.017270001,13.948892,7.7977309,-0.58082157,11.067428,0.00016094118,-1.8630759,-5.872725,5.1799908,0.064931259,-4.2236934,11.64825,3.1370192,-103.48236,-682.22742,-89.691719,-10.33429,10.33429,-0.1513,0.52919668,2086.7336,3.0631142,2.820971,-97.477356,-667.70667,-88.364754,-9.7873096,9.7873096,0.11999,464.31226,351.72095,112.59132,440.13361,24.178644,290.52148,92.437477,239.12962,198.08403,0.75750947,0.24249052,0.94792593,0.052074105,0.62570286,0.19908471,279.11328,0.88009596,0.17277955,3.0898249,1.2916682,1.28434,252.70312
mol2690,O=[N+]([O-])c1c2NCCCc2c([N+](=O)[O-])c2CCCNc12,187,7,0.2857143,0.40000001,5,2.6549728,8.4145765,682,37,6,34,60.651218,1.7838594,14,2,0.055555556,6,36,2,2,0.055555556,28,0,10.770061,7.2426405,6.5917239,4.2071066,0,278.26801,20,0,0,12,0,0,0,4,4,0,0,22,14.275657,7.7067423,9.6090612,4.8164964,0,0.49991596,5.4594316,108,1.9448265,1.7058727,-1.7058727,0.18006754,0.16541974,77.569283,12.473147,30.637129,0,0,6.6995511,6.6995511,34.805252,0,0,0,0,68.13588,0,0.65599924,0.43431449,0.28746915,0.34400073,0.56568551,0.056531575,155.48482,102.94113,68.13588,81.534981,134.07866,13.399102,1.7079999,-1.704,1.7079999,-1.704,0.1797424,0.16549295,0.65599924,0.43431449,0.28746915,0.34400073,0.56568551,0.056531575,155.48482,102.94113,68.13588,81.534981,134.07866,13.399102,0.1797424,0.16549295,14.917356,6.0117188,2.6030245,11.784836,4.6859822,2.0091221,2.7611766,38.063103,19.136898,6.7996802,0,0,0,2,10,0,0,0,11.365152,116.30614,94.660301,0,2.2191401,0,50.192734,0,138.74918,6.37115,37.736813,0,0,37.736813,11.02699,7.3372202,14.171232,0,101.87002,6.37115,47.048492,75.473625,36.879158,0,115.7,0.84829742,237.01979,328.03116,1.758,0.54525679,-166.21315,-1090.9075,20.266581,-8.7108002,8.7108002,-1.13884,79.521156,16.710901,0.94369465,46.576527,0.16605176,-6.5383787,1.8219788,5.0798168,3.7900534,9.1658812,45.632832,1.3736764,-166.64322,-1081.6566,46.742882,-9.2175703,9.2175703,-1.28127,0.17452458,2551.636,3.0281525,0.46515051,-149.87329,-1064.941,-1.68653,-8.8400202,8.8400202,-1.4599,447.96777,289.58817,158.37961,303.5455,144.42227,494.61661,269.87885,131.20857,224.73775,0.64644867,0.35355133,0.67760569,0.32239434,1.1041343,0.6024515,260.85544,1.1757544,0.056757972,2.8180964,1.8355213,0.67138135,236.67188
mol970,S1C(=NN=Cc2occc2)N(N=C1C(=O)c1ccc(C)cc1)c1ccccc1,114,14,0.5,1,7,3.5713396,9.330616,2177,39,17,44,73.976326,1.6812801,16,6,0.12765957,17,47,4,8,0.17021276,26,0,15.835649,12.005553,9.3973894,5.9760675,0,388.45099,28,0,0,21,0,0,0,4,2,0,1,31,19.346724,14.23384,13.70351,8.5100031,0,0.39893496,5.9541965,146,1.331156,2.0014999,-2.0014999,0.10979433,0.230803,15.004698,93.134979,12.723906,8.6756124,21.625143,0,0,87.527908,87.992867,9.4210396,18.842079,0,13.566921,2.503756,0.89839917,0.59256971,0.043314978,0.1016008,0.40743029,0.058285825,333.32309,219.85457,16.070677,37.69582,151.16434,21.625143,2.0020001,-2.0009999,2.0020001,-2.0009999,0.10989011,0.23088455,0.89839917,0.59256971,0.043314978,0.1016008,0.40743029,0.058285825,333.32309,219.85457,16.070677,37.69582,151.16434,21.625143,0.10989011,0.23088455,21.240376,10.346939,5.5867767,14.490928,6.9502115,3.7113612,3.5969648,56.532688,25.945312,11.076324,4,0,0,0,17,41.83004,0,0,0,269.83755,47.962582,0,4.4997201,3.0017917,7.5025969,17.214357,0,35.682186,59.496368,0,213.98146,0,68.302307,11.31945,33.369564,49.989021,3.0017917,11.819971,2.7567475,213.98146,7.5025969,82.759911,70.529999,0.77231681,371.01892,502.96848,6.7010002,3.4088433,-197.98293,-1423.9417,157.80145,-8.2540703,8.2540703,-0.83943999,75.543091,21.398884,1.557115,47.188892,0.046389725,-3.6806231,-1.3346984,5.9611683,0.49565756,2.2824519,45.631779,3.1259947,-199.84578,-1425.2766,89.35836,-8.4858599,8.4858599,-0.74576998,0.52049041,8227.3135,4.6021514,3.0304811,-180.02225,-1388.7455,128.78928,-8.4755602,8.4755602,-1.02415,678.52148,375.52032,303.00116,619.75775,58.763752,751.79169,606.3053,72.519165,145.48637,0.55343908,0.44656089,0.91339439,0.086605586,1.1079851,0.89356834,401.51471,1.0694225,0.069004133,4.236249,2.9754016,1.1128049,363.23438
mol2414,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccccc1C#Cc1[nH0]cccc1,175,9,0.55555558,1.25,4,2.9142587,8.7945652,966,47,18,44,81.311653,1.8479922,11,7,0.15555556,18,45,4,8,0.17777778,22,1,16.222771,10.273502,8.5811586,5.5207257,0,453.323,33,0,0,19,0,0,0,5,9,0,0,34,24.543242,12.526733,15.611969,8.1742344,0,0.33706582,6.0874629,160,1.0904235e-08,3.0402877,-3.0402877,0.10317754,0.11492237,29.00082,83.275803,8.9080906,0,18.782692,13.399102,13.399102,52.573208,52.573208,0,0,5.6825762,135.7242,7.7675405,0.53749341,0.60396338,0.35426062,0.46250659,0.39603662,0.10824597,226.33113,254.32072,149.17432,194.7552,166.76561,45.580898,3.0409999,-3.039,3.0409999,-3.039,0.10325551,0.11484041,0.53749341,0.60396338,0.35426062,0.46250659,0.39603662,0.10824597,226.33113,254.32072,149.17432,194.7552,166.76561,45.580898,0.10325551,0.11484041,29.231834,14.533081,9.1836739,19.29525,9.4571228,5.9141665,5.5296221,53.492722,18.369276,10.759309,2,0,0,1,17,5.6825762,0,0,0,212.51363,177.68047,13.566921,3.506408,25.385227,45.127995,0,237.80118,5.9423227,0,0,176.00302,0,16.270418,11.13834,28.342464,42.170757,203.74004,45.246899,11.02699,176.00302,0,0,216.39999,0.89798313,421.08633,504.82352,4.809,3.1087146,-281.24875,-1950.8669,125.07508,-9.6601105,9.6601105,-2.4762001,79.417519,12.545929,-16.56559,47.623955,0.089860179,-16.359709,2.7396421,4.8697834,9.8374157,11.548346,64.189545,3.2613099,-281.90826,-1945.2797,150.99329,-9.4659204,9.4659204,-2.6470001,0.9017958,12937.366,5.3421869,2.7633059,-254.11501,-1906.9811,61.627251,-9.7853699,9.7853699,-2.46978,712.15863,297.61838,414.54025,376.26932,335.88931,905.05743,1259.7878,116.92189,354.73038,0.41791022,0.58208978,0.52835041,0.47164956,1.270865,1.7689708,430.66278,1.2422466,0.040085901,5.1198311,2.080683,1.0250651,364.92188
mol23,Fc1cccc2CC(=O)c21,40.5,5,0.40000001,0.66666669,3,2.0690141,6.3412924,108,12,6,15,22.993719,1.5329145,5,0,0,6,16,1,0,0,9,0,5.2253704,4.4391575,3.0942302,2.7011237,0,136.125,10,0,0,8,0,1,0,0,1,0,0,11,7.1378284,5.1378284,4.7876935,3.6329932,0,0.76016748,4.4594316,54,2.0546129,0.6648317,-0.6648317,0.25640976,0.4386161,17.232086,15.004698,9.0208454,8.458519,0,0,0,14.463444,24.509808,0,0,11.908636,13.566921,0,0.77685308,0.56452358,0.2231469,0.2231469,0.43547642,0,88.6894,64.448807,25.475557,25.475557,49.716148,0,0.66299999,-0.66600001,0.66299999,-0.66600001,0.25641027,0.43843845,0.77685308,0.56452358,0.2231469,0.2231469,0.43547642,0,88.6894,64.448807,25.475557,25.475557,49.716148,0,0.25641027,0.43843845,6.6942148,2.25,0.92561984,4.5256515,1.4455887,0.57008106,0.65422308,18.772964,7.6270351,3.605546,1,0,0,0,8,13.566921,0,0,0,88.580536,8.458519,0,1.83577,0,5.6876111,0,0,30.233366,18.868406,0,62.050571,0,14.960114,3.5081501,23.862217,14.960114,0,6.37115,9.1210184,71.797958,5.6876111,0,17.07,0.80952919,114.16496,168.15329,1.6900001,4.0645003,-82.231209,-331.39099,-9.71735,-9.9507999,9.9507999,-0.64772999,32.371529,19.437939,-0.039887086,13.927481,5.4475222e-06,-3.8208802,-3.4481564,2.7560937,0.0076133562,-0.30183405,13.967368,4.2485399,-82.109238,-331.21753,-32.714211,-9.8653898,9.8653898,-0.78127998,0.91813415,581.24536,2.0663829,3.8560805,-76.188515,-320.47861,-20.9034,-10.09209,10.09209,-0.71122998,294.13632,159.24854,134.88777,222.78134,71.354965,105.58178,89.835258,24.36076,15.74652,0.54141068,0.45858935,0.7574085,0.24259149,0.35895526,0.30542049,143.44342,1.0719823,0.030908721,1.8557675,1.4104296,0.32626018,126.98438
mol522,ClCC(=O)c1cccc(c1)C(=O)CCl,89.5,8,0.5,1,4,2.7419138,7.3118234,311,19,6,22,36.888214,1.6767371,8,4,0.18181819,6,22,2,4,0.18181819,14,0,8.8078985,5.7236147,5.0402899,3.0284741,1,231.07799,14,0,0,10,2,0,0,0,2,0,0,14,10.552042,6.5520415,6.6850705,4.1161566,0,0.59167278,4.8073549,64,2.454025,1.0190865,-1.0190865,0.17430803,0.28535107,4.4170794,56.148129,0,16.917038,0,0,0,12.254904,36.764713,59.163895,0,0,27.133842,0,0.87249112,0.63589102,0.12750889,0.12750889,0.36410898,0,185.66576,135.31735,27.133842,27.133842,77.482246,0,1.017,-1.0190001,1.017,-1.0190001,0.17502458,0.28557408,0.87249112,0.63589102,0.12750889,0.12750889,0.36410898,0,185.66576,135.31735,27.133842,27.133842,77.482246,0,0.17502458,0.28557408,12.071428,5.7777777,3.2727273,10.842335,5.1435003,2.8936589,3.9833968,28.898344,11.501656,5.7705274,2,0,0,0,10,27.133842,0,0,0,163.05435,16.917038,0,2.5295999,0,11.375222,0,38.366875,54.095581,0,0,70.572739,0,78.297287,5.6543002,47.724434,0,0,6.37115,0,70.572739,49.742096,78.297287,34.139999,0.88584447,212.79959,260.85617,2.5050001,6.7633553,-120.47926,-567.43262,-58.600689,-10.50702,10.50702,-1.1277,36.959507,4.9228668,1.5158777,29.858829,0.0016616967,-5.6737628,1.4799188,2.2017877,0.15990037,-1.5055583,28.342953,6.8346472,-119.01459,-559.72803,-56.76799,-10.35251,10.35251,-1.28877,1.3611743,3024.6653,3.6179235,6.3828101,-109.63875,-552.51459,-58.061378,-10.48551,10.48551,-1.11856,418.22678,161.93288,256.29388,367.38107,50.845711,164.68575,261.16348,94.361008,96.47773,0.38718918,0.61281079,0.87842548,0.1215745,0.39377141,0.6244542,224.11928,1.1555705,0.018427294,2.8641913,1.3903375,0.38880587,199.96875
mol3799,Brc1ccccc1c1oc(cc1)C=C1C(=O)NC(=O)NC1=O,255,12,0.5,1,6,3.3309941,8.6055117,1111,33,11,31,56.447403,1.8208839,9,2,0.060606062,11,33,4,3,0.090909094,18,0,12.638406,8.0414515,7.0679855,4.0653839,0,361.151,22,0,1,15,0,0,0,2,4,0,0,24,15.68987,9.5685492,10.541714,5.7828231,0,0.46637034,5.5849624,116,1.5269281,2.085885,-2.085885,0.15795416,0.21831203,4.4607477,29.857702,19.125578,17.238026,0,25.899061,17.440542,92.644463,36.764713,0,0,13.566921,27.407623,2.503756,0.69740278,0.60258615,0.15154031,0.30259722,0.39741382,0.1510569,200.09123,172.88748,43.478302,86.817902,114.02166,43.339603,2.085,-2.086,2.085,-2.086,0.15779376,0.2181208,0.69740278,0.60258615,0.15154031,0.30259722,0.39741382,0.1510569,200.09123,172.88748,43.478302,86.817902,114.02166,43.339603,0.15779376,0.2181208,16.84375,7.2664361,3.9256198,12.827758,5.4566073,2.9178905,3.1816382,40.859138,17.238863,8.2373352,3,0,0,2,11,40.700764,0,0,11.365152,160.9536,62.760399,0,2.5318,36.0215,15.347524,47.724434,0,5.4488211,12.692922,0,117.54861,17.643185,69.816307,8.22264,81.093994,0,36.0215,8.6343956,11.689501,105.85911,32.990707,45.954094,88.410004,0.95291775,286.90915,378.99493,2.237,4.13797,-177.38972,-1059.4459,-36.923729,-9.1812897,9.1812897,-1.54713,43.49601,12.956129,-16.045929,15.135515,0.064960927,-8.9325762,0.34401429,2.3753958,0.64313388,12.619994,31.181444,4.566638,-177.52974,-1053.193,-73.929626,-9.2718897,9.2718897,-1.41081,0.41117007,6030.2891,4.0862474,3.7908697,-163.3429,-1037.371,-63.6609,-9.2356901,9.2356901,-1.56532,524.89215,244.55351,280.33868,374.32947,150.5627,509.89404,584.7865,35.785168,74.892418,0.4659119,0.53408813,0.71315497,0.286845,0.97142631,1.1141078,300.5827,1.2990313,0.047174841,3.9548044,1.4596781,0.8589744,278.01562
mol4107,O=[N+]([O-])c1ccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1,300,15,0.46666667,0.875,8,3.6437223,9.5139103,2526,53,12,44,79.081985,1.7973179,14,6,0.12765957,12,47,6,7,0.14893617,29,0,15.487864,10.618802,8.6581821,5.1487174,0,406.358,30,0,0,19,0,0,0,6,5,0,0,33,21.413485,12.430357,14.379918,7.2828231,0,0.37824166,6.044394,162,1.393876,2.7748795,-2.7748795,0.10579828,0.12913831,69.452744,55.517731,6.6995511,23.937576,10.324173,32.598614,0,36.764713,36.764713,0,22.717434,3.8753545,61.064888,7.7675405,0.68534619,0.45975924,0.19785237,0.31465381,0.54024076,0.11680146,251.85446,168.95464,72.707787,115.63057,198.5304,42.922787,2.777,-2.773,2.777,-2.773,0.10586964,0.12910205,0.68534619,0.45975924,0.19785237,0.31465381,0.54024076,0.11680146,251.85446,168.95464,72.707787,115.63057,198.5304,42.922787,0.10586964,0.12910205,23.168043,9.8680553,4.7155271,15.768267,6.6193357,3.1306276,3.4791818,53.385101,21.776897,10.261861,5,0,0,3,12,45.975922,0,0,18.842079,168.81253,101.78638,13.566921,1.7941999,21.012543,41.004906,47.724434,76.320236,3.185575,69.408775,0,146.3889,0,8.2702427,10.91326,54.810047,33.326015,97.332779,6.37115,31.401899,141.14548,16.031063,32.897186,152.21001,0.84011561,367.48505,483.69293,2.3469999,7.1461897,-236.83542,-1731.3385,73.084938,-9.1297503,9.1297503,-1.39939,112.58421,32.059639,-1.2967499,58.361832,0.026581863,-9.2116785,1.1696669,5.4266267,1.4183165,15.539867,59.658581,7.3887711,-237.36374,-1722.4869,44.568199,-9.1642504,9.1642504,-1.46018,1.2683572,7868.1455,4.4002948,6.7329493,-212.59058,-1687.2773,24.555361,-9.0709496,9.0709496,-1.54845,633.8092,358.11221,275.69696,427.39136,206.4178,994.4776,764.50769,82.415237,229.96989,0.56501579,0.43498418,0.67432183,0.32567817,1.5690489,1.2062112,381.25314,1.1862302,0.15579967,3.6743751,2.322942,1.4503297,342.5625
mol391,O=C(OCC)[N+]1=NC(=CC1C)C(=O)OCC,80.5,10,0.5,1,5,2.9918911,7.6891451,465,21,0,30,50.684467,1.6894822,14,9,0.30000001,0,30,4,9,0.30000001,26,0,9.5189838,6.9915638,5.0062313,2.7415638,1,226.23199,16,0,0,10,0,0,0,2,4,0,0,16,12.129392,7.4307213,7.5957541,3.1413937,1,0.54356444,5,74,2.476078,2.0100055,-1.0100056,0.31399918,0.30763966,42.653858,50.967293,14.951293,6.6995511,0,0,33.908009,69.809952,9.4210396,0,2.503756,0,13.566921,2.503756,0.79764521,0.39599675,0.065067306,0.2023548,0.60400325,0.13728748,197.00674,97.805428,16.070677,49.978687,149.18001,33.908009,2.036,-1.034,2.036,-1.034,0.30844793,0.29980657,0.79764521,0.44561467,0.065067306,0.2023548,0.55438536,0.13728748,197.00674,110.06033,16.070677,49.978687,136.92511,33.908009,0.30844793,0.29980657,14.0625,6.6666665,3.7692308,10.708464,4.9760318,2.7712607,3.3303537,32.343102,23.032898,5.7506013,3,0,1,0,6,36.554882,0,0,0,148.15079,52.314625,0,0.75329,0,22.352167,45.861992,41.852516,0,16.663008,18.868406,0,0,123.84026,5.6331401,71.500778,16.663008,0,0,18.868406,0,62.428112,99.978043,67.970001,0.78385866,246.98543,288.61325,1.335,6.0253482,-136.94034,-760.74658,112.07134,-14.21593,15.46042,-11.86149,80.80809,38.026844,7.6837883,21.605959,0.01487664,-40.557522,-8.896924,30.923306,44.544437,-0.86597109,13.922172,5.719255,-137.4953,-759.42163,79.339844,-14.76274,16.04141,-12.13153,2.2392385,2401.5291,3.2581186,5.1965456,-125.32028,-740.68353,88.22541,-14.3595,15.75569,-12.07759,478.05792,347.75299,130.30493,420.20563,57.852299,698.98352,131.47768,217.44806,567.50586,0.72742856,0.27257144,0.87898475,0.12101525,1.4621314,0.27502456,258.46643,1.0556173,0.027311966,3.1104326,2.362973,0.51404041,214.3125
mol162,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)OCCC(C)C,60.5,10,0.5,1,5,3.2070608,8.3467693,872,27,6,34,59.141441,1.7394542,14,9,0.2647059,6,34,3,9,0.2647059,25,0,11.067532,7.7236147,5.9194336,4.0449996,0,282.25198,20,0,0,12,0,0,0,2,6,0,0,20,15.284093,8.4222851,9.3074379,4.8457718,0,0.4689956,5.321928,94,2.5409317,1.8002841,-1.8002841,0.16343987,0.17298336,62.898281,58.797733,0,0,0,28.107601,0,8.701313,37.495354,0,0,0,81.429016,2.503756,0.59976012,0.46485913,0.2998316,0.40023988,0.53514087,0.10040829,167.89268,130.12944,83.93277,112.04037,149.80362,28.107601,1.798,-1.8,1.798,-1.8,0.16351502,0.17277777,0.59976012,0.46485913,0.2998316,0.40023988,0.53514087,0.10040829,167.89268,130.12944,83.93277,112.04037,149.80362,28.107601,0.16351502,0.17277777,18.049999,8.4444447,6.1199999,13.553123,6.2370868,4.4659567,4.2266002,37.467102,20.690899,6.8480864,1,0,0,0,11,13.566921,0,0,0,156.5825,98.473457,0,2.7059,0,21.916697,10.999887,122.79627,31.458588,0,0,52.929554,18.868406,72.165527,6.9488301,49.033337,0,106.28081,3.185575,5.513495,71.797958,28.671722,66.652031,117.94,0.84231871,279.93307,335.08929,3.5829999,4.5697565,-176.04237,-1035.2837,-70.103073,-11.6319,11.6319,-2.07219,39.558842,10.61003,-13.220142,28.198221,0.00051487255,-6.7941852,2.0787933,3.294044,0.50328535,-4.6227612,41.418362,4.3489075,-176.5948,-1020.9767,-34.431011,-11.45471,11.45471,-2.07587,1.1026982,4333.292,3.9182351,4.5482702,-161.26338,-1011.3326,-90.24556,-11.63421,11.63421,-2.10495,500.93954,287.92822,213.01132,297.35544,203.58409,517.69495,383.42038,74.916916,134.2746,0.57477641,0.42522359,0.5935955,0.40640453,1.033448,0.7654025,288.75278,1.1595178,0.056029823,3.777349,1.5367637,0.89412194,243.42188
mol1076,ClC(Cl)(Cl)C1OC(=O)c2ccccc2C1,118.9,7,0.42857143,0.75,4,2.6109216,7.5327721,338,23,6,22,38.481842,1.7491747,7,1,0.043478262,6,23,1,1,0.043478262,16,0,9.8120346,5.5938582,5.4726176,3.1278272,0,265.52298,15,0,0,10,3,0,0,0,2,0,0,16,11.052042,6.3449349,6.982182,4.088335,0,0.59002918,5,80,2.0617254,1.0650823,-1.0650823,0.27646968,0.28498477,19.440624,21.326929,4.9049287,0,0,14.708499,0,14.463444,125.51055,0,0,0,13.566921,2.503756,0.85778409,0.72100818,0.074254952,0.14221594,0.27899179,0.067960978,185.64648,156.04468,16.070677,30.779177,60.380981,14.708499,1.066,-1.067,1.066,-1.067,0.27579737,0.28491098,0.85778409,0.72100818,0.074254952,0.14221594,0.27899179,0.067960978,185.64648,156.04468,16.070677,30.779177,60.380981,14.708499,0.27579737,0.28491098,11.484375,4.1076388,2.3971462,12.190516,4.3795996,2.5650876,3.5593054,30.411551,11.786449,6.0327692,1,0,0,0,12,13.566921,0,0,0,180.66391,17.212255,0,3.1382699,0,7.7454643,17.468536,0,30.233366,18.868406,0,70.572739,0,117.44593,5.9639502,34.862103,0,0,12.839799,0,89.441139,7.7454643,117.44593,26.299999,0.97475904,216.42566,272.39859,3.3820801,5.3251786,-136.10132,-682.61743,-69.081467,-10.19809,10.19809,-0.78048003,41.119247,8.6581297,1.9357277,28.960493,0.021786563,-2.6041994,0.40953326,2.7172332,0.087541424,0.35207331,27.024765,5.6690426,-133.78656,-673.81641,-66.947227,-10.14948,10.14948,-0.98571998,0.81248546,2344.6184,2.9715636,4.7446542,-122.72694,-667.53674,-74.252434,-10.19991,10.19991,-0.79233003,411.58658,135.70886,275.87772,358.6745,52.912086,144.66565,294.36151,140.16884,149.69586,0.3297213,0.67027867,0.87144363,0.1285564,0.35148293,0.71518737,231.39946,1.251268,0.068108618,2.4701934,1.4426589,0.6446619,212.20312
mol67,N1c2ccccc2CC1c1ccccc1,49,8,0.5,1,4,2.7873948,7.4974613,361,20,12,28,33.197254,1.1856161,13,1,0.033333335,12,30,0,1,0.033333335,18,0,8.4806099,7.9806094,5.3271856,4.7885108,0,195.265,15,0,0,14,0,0,0,1,0,0,0,17,10.087576,9.3804693,7.432653,6.6161566,0,0.61261392,5.0874629,80,1.5995756,0.86541677,-0.86541677,0.14827596,0.32401687,18.376284,42.653858,8.6190128,0,0,0,0,25.373297,98.03923,0,0,0,0.13689101,0,0.99929142,0.63949448,0.0007085508,0.0007085508,0.36050555,0,193.06169,123.54942,0.13689101,0.13689101,69.649155,0,0.86500001,-0.86400002,0.86500001,-0.86400002,0.14797688,0.32407406,0.99929142,0.63949448,0.0007085508,0.0007085508,0.36050555,0,193.06169,123.54942,0.13689101,0.13689101,69.649155,0,0.14797688,0.32407406,10.173011,4.47259,2.0978148,7.1968455,3.0776324,1.4109057,1.4766164,34.40831,14.871691,6.2428622,0,0,0,1,13,0,0,0,5.6825762,169.20158,6.6995511,0,3.49137,0,18.01075,0,0,6.37115,18.868406,0,158.78867,3.9819686,2.7567475,6.3062701,0,0,0,10.353119,20.767498,177.65706,0,0,12.03,0.66170615,193.19858,295.09323,3.368,1.4825988,-94.419533,-571.61084,60.586262,-8.0505104,8.0505104,0.30638,55.386829,13.115556,-0.062329911,29.496857,0.0033271154,-0.29302192,-0.097851865,3.5511923,0.088471368,9.317749,29.559187,1.3447086,-94.536224,-568.42157,53.27306,-8.1573801,8.1573801,0.092600003,0.10405961,1741.5511,2.9864547,1.5381645,-87.616829,-559.21857,53.1577,-7.9537601,7.9537601,0.12279,420.28735,254.27296,166.0144,418.67456,1.612803,219.94612,143.43645,88.258568,76.509674,0.60499787,0.39500213,0.99616259,0.0038373815,0.52332318,0.34128183,232.94484,0.92017967,0.13544334,2.9387167,1.2276902,1.081525,212.20312
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mol1210,O=C(OC1CC(C)CCC1C(C)C)C1=CCC(CC1)C(=O)OC1CC(C)CCC1C(C)C,125,15,0.46666667,0.875,8,3.8224795,9.6823063,3346,51,0,78,93.571587,1.1996357,46,14,0.175,0,80,3,14,0.175,77,0,21.270456,19.637465,13.256971,11.969069,1,446.672,32,0,0,28,0,0,0,0,4,0,0,34,23.413485,19.999271,15.150775,12.363081,0,0.35236704,6.0874629,164,1.4716274,2.1032391,-2.1032391,0.13776341,0.14804189,185.62013,22.606016,0,0,0,29.416998,0,60.909191,142.1436,0,0,0,27.133842,5.0075121,0.8698107,0.4974103,0.067975506,0.13018928,0.5025897,0.062213786,411.27893,235.19414,32.141354,61.558353,237.64316,29.416998,2.1010001,-2.1029999,2.1010001,-2.1029999,0.13802952,0.14788398,0.8698107,0.4974103,0.067975506,0.13018928,0.5025897,0.062213786,411.27893,235.19414,32.141354,61.558353,237.64316,29.416998,0.13802952,0.14788398,26.602076,12.109375,7.25,24.470749,11.108102,6.6374412,8.4944868,83.160477,56.035522,12.966724,2,0,0,0,26,27.133842,0,0,0,369.121,34.424511,0,6.7209001,0,15.490929,82.661507,0,30.875572,3.185575,0,17.643185,169.81564,199.95609,12.787,69.724205,0,30.875572,16.122873,0,187.45883,15.490929,199.95609,52.599998,0.6627146,472.83728,674.00354,7.5910001,0.96110404,-238.66995,-2254.4507,-245.54185,-10.06635,10.06635,0.047350001,76.695786,24.170162,-1.1654816,53.247078,0.061322983,-0.10031585,0.85385084,8.110013,1.1124982,-9.7466431,54.41256,0.90310907,-239.49225,-2216.219,-182.3336,-10.35958,10.35958,-0.19294,0.047734268,12848.884,5.3633771,0.96131629,-225.68668,-2227.1985,-220.05334,-10.10915,10.10915,-0.055319998,795.31537,611.50037,183.81499,757.00281,38.312565,1284.7623,386.5629,427.68539,898.1994,0.76887786,0.23112214,0.95182723,0.048172794,1.6154124,0.48604983,532.72461,0.91987669,0.063429542,5.3601284,2.0358284,1.3499602,485.57812
mol4064,[Cl+3]([O-])([O-])([O-])[O-].o1cccc1c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1,291.5,9,0.8888889,8,1,3.0404422,9.1953669,1452,47,23,51,81.20639,1.5922822,20,4,0.074074075,23,54,0,4,0.074074075,31,0,17.705252,14.082904,10.810363,7.8480763,0,437.879,31,0,0,24,1,0,0,1,5,0,0,34,22.225405,16.440947,14.659833,10.751585,0,0.36875206,6.0874629,170,1.9486134e-08,2.1973662,-2.1973662,0.10084903,0.21067713,68.982643,73.954903,12.723906,0,20.098654,0,0,86.514969,73.529427,14.74075,0,64.77565,0,2.503756,0.79087383,0.57934481,0.16102307,0.20912614,0.42065519,0.048103079,330.44659,242.06456,67.279411,87.378059,175.7601,20.098654,2.198,-2.197,2.198,-2.197,0.10100091,0.21074192,0.79087383,0.57934481,0.16102307,0.20912614,0.42065519,0.048103079,330.44659,242.06456,67.279411,87.378059,175.7601,20.098654,0.10100091,0.21074192,24.134949,9.7001152,5.3994489,18.416117,7.3304329,4.0515704,4.3547773,62.86586,31.272141,11.754983,4,0,2,0,21,64.77565,0,14.74075,0,307.75217,31.060928,0,5.0544,1.8990928,0,100.00406,0,5.9423227,9.5073462,0,266.60129,0,66.652031,10.5986,111.4105,0,0,5.9423227,17.333466,249.26782,0,66.652031,85.300003,0.78781635,417.82465,555.81354,8.8269997,33.291489,-238.88907,-1825.022,364.16312,-9.5159502,9.5159502,-3.1120999,92.187218,24.318041,-1.0585114,50.922245,0.031501133,-64.09108,-0.29475102,6.4914317,13.176002,10.71875,51.980759,37.894161,-238.45595,-1796.8146,422.80493,-8.8496704,8.8496704,-3.41958,8.1588354,10661.896,4.9344664,36.48719,-220.75536,-1799.6053,42.853298,-10.43134,10.43134,-3.46804,701.9892,371.22275,330.76645,548.73584,153.25331,815.94757,726.69385,40.456295,89.2537,0.52881545,0.47118452,0.78168708,0.21831293,1.1623363,1.0351924,442.25803,1.0778146,0.062934823,3.8214359,2.6000454,0.95867652,406.26562
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mol316,O=C(OCC)NC1C(O)C2(C)CCC1C2(C)C,75.5,8,0.5,1,4,2.807229,7.8823771,485,30,0,40,55.974594,1.3993648,23,9,0.21951219,0,41,1,9,0.21951219,40,0,11.117082,9.3533716,6.4567227,4.9629254,0,241.33099,17,0,0,13,0,0,0,1,3,0,0,18,12.844935,9.4307213,7.842371,4.9629254,0,0.54234898,5.1699252,94,2.1175549,1.5943797,-1.5943797,0.22639966,0.24410222,72.511559,40.063725,0,8.6190128,10.324173,0,19.199511,36.150303,56.243034,0,0,13.566921,2.503756,7.9044313,0.79969484,0.43569583,0.089765355,0.20030516,0.56430417,0.11053981,213.58763,116.36845,23.975109,53.498791,150.71799,29.523684,1.598,-1.594,1.598,-1.594,0.22590739,0.24404015,0.79969484,0.43569583,0.089765355,0.20030516,0.56430417,0.11053981,213.58763,116.36845,23.975109,53.498791,150.71799,29.523684,0.22590739,0.24404015,13.432098,4.2806182,1.7777778,12.704885,4.0340228,1.6704836,3.0148115,41.72224,28.677761,6.5084581,2,0,0,2,12,13.566921,0,0,5.6825762,188.67587,21.703266,13.566921,1.9181,43.395977,7.3166366,21.450506,20.926258,4.4107962,0,0,0,37.736813,157.16628,6.45645,34.862103,25.385227,22.421547,10.450618,0,37.736813,28.242895,133.30406,58.560001,0.70910299,267.08643,340.33276,2.0699999,2.1584709,-136.63023,-922.37085,-147.24174,-8.7250605,8.7250605,0.96807998,295.72482,179.71591,-4.0972376,65.334099,0.091801204,-1.4341885,0.59920806,45.748215,0.39536127,4.6443992,69.349579,0.95900261,-137.16106,-910.55743,-127.66996,-9.4384203,9.4384203,0.39322001,0.35279953,2261.8462,3.0614345,2.868876,-127.47259,-906.44788,-144.96323,-9.4956903,9.4956903,0.89962,464.6496,345.0217,119.6279,392.87973,71.769867,551.34467,190.68686,225.3938,360.65781,0.74254167,0.2574583,0.84553981,0.15446019,1.1865816,0.41038853,274.26474,0.97286367,0.16704214,2.9341552,1.5433705,1.1992124,248.0625
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mol3655,O=C1N(N=C(C)C1C(c1ccc(O)cc1)C1C(=O)N(N=C1C)c1ccccc1)c1ccccc1,240.5,14,0.5,1,7,3.4903028,9.9293423,3160,59,18,58,88.586945,1.5273612,24,8,0.12903225,18,62,4,8,0.12903225,40,0,18.867519,15.814955,11.126272,8.7527771,1,452.51398,34,0,0,27,0,0,0,4,3,0,0,38,23.819262,18.250347,16.452398,11.75402,0,0.34983629,6.2479277,186,1.4023886,2.4158244,-2.4158244,0.10644542,0.14894806,51.787575,81.573029,0,0,10.324173,25.899061,0,113.23331,98.03923,0,18.842079,0,27.133842,7.7675405,0.8363446,0.60979313,0.080306932,0.16365542,0.39020684,0.083348475,363.47522,265.01602,34.901382,71.124619,169.58383,36.223236,2.414,-2.418,2.414,-2.418,0.1064623,0.14888337,0.8363446,0.60979313,0.080306932,0.16365542,0.39020684,0.083348475,363.47522,265.01602,34.901382,71.124619,169.58383,36.223236,0.1064623,0.14888337,25.641273,11.170909,5.2176199,18.307465,7.8881865,3.6557889,4.2474318,70.329033,32.112968,12.948668,5,0,0,1,20,45.975922,0,0,0,288.96997,61.155785,13.566921,4.5535998,31.388809,16.031063,47.724434,0,12.007167,33.326015,4.4107962,247.00458,0,77.408951,13.19018,47.724434,58.711243,14.825175,12.839799,5.513495,247.00458,16.031063,66.652031,85.57,0.73597044,434.59985,614.85352,4.1090002,3.5454063,-241.58995,-2167.1218,90.213402,-8.5885601,8.5885601,0.0102,108.99105,28.993418,-3.3343284,58.517014,0.073211677,-2.334341,0.19839291,8.314105,0.45919791,12.894912,61.851341,2.6723521,-242.1075,-2142.1785,37.9165,-8.6400299,8.6400299,-0.21447,0.69731408,7968.8345,4.1964436,3.270613,-220.9493,-2127.1936,43.287331,-8.6378098,8.6378098,-0.21731,712.61322,411.73898,300.87427,630.28583,82.327385,993.93787,727.51392,110.86472,266.42395,0.57778746,0.42221254,0.88447118,0.11552885,1.3947788,1.0209099,469.41315,1.0343547,0.23969886,3.5944889,2.285702,1.7598275,437.48438
mol2151,O=C(OC1CCC2(C)C(CCC3C4CCC(O)(CC)C4(C)CCC32)C1)C,164.5,13,0.46153846,0.85714287,7,3.3551531,9.0979042,1555,55,0,64,75.781944,1.1840929,38,8,0.11940298,0,67,1,8,0.11940298,66,0,17.221529,15.957819,11.129308,10.26175,1,362.55399,26,0,0,23,0,0,0,0,3,0,0,29,18.742277,16.03517,12.232947,10.339101,0,0.42228913,5.8579812,152,1.5386401,1.680577,-1.680577,0.15428978,0.23089339,172.30157,9.1703148,0,0,10.324173,14.708499,0,87.01313,56.243034,0,0,0,13.566921,10.271297,0.8691889,0.44725603,0.063806973,0.1308111,0.55274397,0.067004129,324.72806,167.09438,23.838217,48.870888,206.50456,25.032671,1.681,-1.679,1.681,-1.679,0.15407495,0.23108993,0.8691889,0.44725603,0.063806973,0.1308111,0.55274397,0.067004129,324.72806,167.09438,23.838217,48.870888,206.50456,25.032671,0.15407495,0.23108993,19.322235,6.5187869,2.7826087,18.643654,6.2805538,2.6780851,4.5035567,68.224136,44.415867,10.333796,2,0,0,1,22,13.566921,0,0,0,293.01141,17.212255,13.566921,5.1019001,25.385227,7.7454643,41.330753,0,17.643185,0,0,0,188.68405,133.30406,10.25218,34.862103,25.385227,17.643185,6.4686494,0,188.68405,7.7454643,133.30406,46.529999,0.67071903,373.59894,540.54529,5.8439999,2.688637,-192.21803,-1746.1879,-195.95775,-10.2858,10.2858,1.17881,251.83479,140.43459,-3.9334111,71.814842,0.011827522,0.05830539,-0.53219837,25.806261,0.10747302,14.356402,75.73687,2.5460827,-192.83632,-1712.9476,-122.76673,-10.88887,10.88887,0.95649999,0.48255828,6560.9204,4.2539859,2.7168608,-181.91707,-1725.7731,-183.93277,-10.54138,10.54138,1.08588,612.76349,487.90842,124.85509,544.30774,68.45575,820.17407,209.63171,363.05331,610.54236,0.79624259,0.20375739,0.88828355,0.11171643,1.3384838,0.34210867,405.71909,0.92606384,0.10929101,3.9916039,1.4769884,1.319592,391.5
mol392,ClC1=CC(c2ccccc21)c1ccccc1,80.699997,8,0.5,1,4,2.729423,7.7132759,409,24,12,27,31.724855,1.1749947,11,1,0.034482758,12,29,1,1,0.034482758,16,0,9.484746,8.350853,5.7543392,5.1873927,0,226.70599,16,0,0,15,1,0,0,0,0,0,0,18,10.957819,9.957819,7.8601732,7.2828231,0,0.58587331,5.1699252,86,1.7113103,0.73594278,-0.73594278,0.084784083,0.1130758,8.7851324,42.653858,0,0,0,0,0,6.6256189,152.13098,0,0,0,0,0,1,0.75528038,0,0,0.24471965,0,210.1956,158.75661,0,0,51.438992,0,0.736,-0.73500001,0.736,-0.73500001,0.084239133,0.11292517,1,0.75528038,0,0,0.24471965,0,210.1956,158.75661,0,0,51.438992,0,0.084239133,0.11292517,11.111111,4.704,2.0799999,8.3992481,3.4834886,1.5166116,1.8286676,35.914722,12.445277,6.8195257,0,0,0,0,16,0,0,0,0,201.0208,0,0,4.4117999,0,0,0,0,9.5567245,0,4.4107962,179.93245,0,39.148643,6.8557,0,0,0,13.967521,3.5006065,176.43184,0,39.148643,0,0.72363096,210.1956,313.28952,4.9439998,1.2921029,-105.98521,-621.38281,68.682747,-8.9734602,8.9734602,-0.20931,46.117844,15.858362,0.30983511,29.502384,0.0030360718,-0.44389138,-1.7606759,3.9635584,0.02274603,-1.4488189,29.192549,1.8141612,-105.20872,-617.09558,61.900051,-8.9981098,8.9981098,-0.41215,0.26421466,2055.6829,3.0112484,0.88956618,-98.085365,-608.69916,64.744614,-9.0054197,9.0054197,-0.31529,429.14096,209.5424,219.59856,429.14096,0,154.22321,161.40494,10.056155,7.1817312,0.4882834,0.5117166,1,0,0.35937658,0.37611172,244.90445,1.0063243,0.17665039,2.688282,1.4583672,1.1298795,225.28125
mol1696,c1ccc(cc1)c1cccc2cccc(c3ccccc3)c21,146.8,10,0.5,1,5,3.021904,8.6601,967,36,22,38,37.313751,0.98194081,16,2,0.048780486,23,41,0,2,0.048780486,18,0,12.237604,12.237604,7.559401,7.559401,0,280.37,22,0,0,22,0,0,0,0,0,0,0,25,14.77781,14.77781,10.932653,10.932653,0,0.47938794,5.643856,118,1.5301621,0.99314308,-0.99314308,0.062811047,0.062148739,0,68.246178,0,0,0,0,0,13.251238,196.07846,0,0,0,0,0,1,0.75413507,0,0,0.24586494,0,277.57587,209.3297,0,0,68.246178,0,0.99199998,-0.99299997,0.99199998,-0.99299997,0.0625,0.062437061,1,0.75413507,0,0,0.24586494,0,277.57587,209.3297,0,0,68.246178,0,0.0625,0.062437061,15.5232,7.2664361,3.2986112,10.077121,4.6100016,2.0579872,2.1116157,49.388687,17.491312,9.2681341,0,0,0,0,22,0,0,0,0,266.18716,0,0,6.1738,0,0,0,0,0,0,0,300.17917,0,0,9.4820004,0,0,0,0,17.888229,282.29095,0,0,0,0.6507597,277.57587,430.83493,7.0440001,0.019209372,-131.60753,-999.06921,104.19585,-8.5953102,8.5953102,-0.37676999,85.778511,4.7987733,0.75136077,55.633148,0.07829731,0.92470735,-1.3975029,10.508712,0.04774214,16.157084,54.88179,0.0082462113,-131.66887,-992.49963,99.78933,-8.5038605,8.5038605,-0.44982001,0.0045361058,2717.4546,3.11326,0.0083666006,-123.63343,-982.20923,100.24251,-8.7306604,8.7306604,-0.49945,506.93076,306.46442,200.46634,506.93076,0,304.01273,199.06308,105.99809,104.94964,0.60454887,0.39545113,1,0,0.59971249,0.39268297,312.16089,0.92047191,0.17654282,2.6948223,2.0306358,1.1322834,304.59375
mol244,Brc1ccc(C)c([N+](=O)[O-])c1C,70,5,0.40000001,0.66666669,3,2.2189748,6.8996458,181,18,6,20,36.43856,1.8219281,8,3,0.15000001,6,20,1,3,0.15000001,13,0,8.3823719,5.1547008,4.2314191,2.6606836,0,230.06099,12,0,1,8,0,0,0,1,2,0,0,12,9.3009653,5.7236147,5.536581,3.4711971,0,0.65002245,4.5849624,58,2.6930974,0.73011887,-0.73011887,0.38060188,0.35379833,32.261604,12.558806,0,0,0,6.6995511,0,93.375107,12.254904,0,0,0,33.931049,0,0.78736454,0.73037636,0.17757414,0.21263546,0.26962364,0.035061311,150.45042,139.56107,33.931049,40.6306,51.519958,6.6995511,0.73100001,-0.72899997,0.73100001,-0.72899997,0.38030097,0.35390946,0.78736454,0.73037636,0.17757414,0.21263546,0.26962364,0.035061311,150.45042,139.56107,33.931049,40.6306,51.519958,6.6995511,0.38030097,0.35390946,10.083333,3.8062284,2.0408163,9.1998472,3.4414127,1.8321084,2.6383727,25.168344,11.291656,4.9562411,0,0,0,0,9,0,0,0,0,144.75606,40.6306,0,3.0474401,0,7.0856161,0,50.935009,6.37115,0,0,38.341473,0,115.36287,5.0994401,7.0856161,0,50.935009,6.37115,5.811852,35.286369,0,112.60612,45.82,0.99758518,191.08102,230.61789,3.2290001,3.8361604,-101.1347,-482.02469,22.461121,-9.9668398,9.9668398,-0.76969999,36.871674,3.422622,-0.28755677,23.024927,0.0021142981,-4.0417972,0.86041313,2.6008854,0.034965727,6.9607115,23.312483,4.1780295,-101.10081,-479.5076,31.73628,-10.14143,10.14143,-1.0642999,1.0274224,1598.58,2.6360016,4.1107645,-94.160843,-471.31787,10.16114,-10.13522,10.13522,-0.89520001,365.03241,143.90721,221.1252,292.25879,72.773613,105.19617,161.20027,77.217987,56.004097,0.39423132,0.60576868,0.80063796,0.19936205,0.28818309,0.44160536,198.44345,1.3204111,0.067514017,2.0408337,1.6661912,0.53027922,174.23438
mol1845,Clc1c2OC(Oc2c(Cl)c(Cl)c1Cl)(c1ccccc1)c1ccccc1,152.5,9,0.44444445,0.80000001,5,3.0056896,9.0485992,1291,48,18,35,55.595001,1.5884286,10,2,0.052631579,18,38,0,2,0.052631579,20,0,15.625573,10.273502,8.9056511,5.8213673,0,412.099,25,0,0,19,4,0,0,0,2,0,0,28,17.604084,12.18987,12.043348,8.2103434,0,0.43513325,5.8073549,140,1.6549554,1.4995499,-1.4995499,0.15603164,0.19975662,4.4170794,60.732845,16.917038,0,1.1085443,0,0,0,240.87683,0,0,0,5.0075121,0,0.98141354,0.74723291,0.015217634,0.018586457,0.25276712,0.0033688226,322.94379,245.88434,5.0075121,6.1160564,83.175507,1.1085443,1.502,-1.498,1.502,-1.498,0.15579228,0.20026702,0.98141354,0.74723291,0.015217634,0.018586457,0.25276712,0.0033688226,322.94379,245.88434,5.0075121,6.1160564,83.175507,1.1085443,0.15579228,0.20026702,18.367348,7.197279,3.0218523,17.222044,6.72967,2.8196244,4.6359468,50.431931,16.444071,10.170612,0,0,0,0,21,0,0,0,0,300.01733,21.924551,0,7.3894,21.999775,0,0,0,6.37115,0,0,190.43427,0,167.08144,10.2879,0,21.999775,0,16.858006,14.002426,176.43184,0,156.59457,18.459999,0.90671378,329.05984,454.49731,8.1990004,2.6682405,-203.9612,-1360.7673,13.2158,-9.28685,9.28685,-0.66369998,70.869888,6.650074,1.7765573,52.939816,0.00053309463,-1.3745281,0.91940111,7.7597079,0.2496452,2.6003544,51.163258,3.7858794,-200.79204,-1346.1732,-0.44905001,-9.5646496,9.5646496,-1.1336401,0.23194392,5832.4277,3.7620444,1.9211634,-184.60245,-1334.1216,2.4449201,-9.0536404,9.0536404,-0.55250001,586.38159,211.76974,374.61182,586.38159,0,318.07816,561.16852,162.84209,243.09036,0.36114666,0.63885337,1,0,0.54244226,0.95700228,360.26917,1.221034,0.30375248,2.6848013,2.2499249,1.4796946,337.5
mol4041,O=C(O)C1NC(C)C2Nc3ccccc3C2C1,286.5,8,0.5,1,4,2.743798,7.8978043,470,28,6,33,50.359291,1.5260391,16,3,0.085714288,6,35,1,3,0.085714288,28,0,9.6813707,7.8259091,6.0089703,4.4652143,0,232.28299,17,0,0,13,0,0,0,2,2,0,0,19,11.991199,8.5769854,8.1647034,5.3770099,0,0.56150466,5.2479277,94,1.7689952,1.4922904,-1.4922904,0.18546972,0.22119819,47.114559,24.472891,17.238026,0,10.324173,14.708499,0,41.912434,36.764713,0,0,0,13.703812,7.9044313,0.78219789,0.46830919,0.10090542,0.21780211,0.53169078,0.1168967,167.50262,100.28539,21.608244,46.640915,113.85815,25.032671,1.493,-1.492,1.493,-1.492,0.18553248,0.22117962,0.78219789,0.46830919,0.10090542,0.21780211,0.53169078,0.1168967,167.50262,100.28539,21.608244,46.640915,113.85815,25.032671,0.18553248,0.22117962,12.055402,4.5918369,2.0618014,9.8168802,3.6874933,1.6374371,2.1293929,37.352688,19.769312,6.4239259,3,0,0,4,11,0,0,0,5.6825762,132.96666,21.408051,32.816418,1.3993,18.01075,25.756214,35.808121,25.385227,3.185575,0,4.4107962,70.572739,18.868406,36.082764,6.5232201,23.862217,0,43.395977,19.542276,20.767498,89.441139,7.7454643,33.326015,61.360001,0.73891395,214.14354,314.3573,1.224,4.4521866,-127.45174,-805.21527,-39.245529,-8.2973204,8.2973204,0.42827001,54.442055,27.629971,1.7455466,29.216953,0.24295886,-4.8507652,0.54895014,3.8237634,0.6272738,-7.0205402,27.471407,4.4760542,-127.79518,-799.88879,-39.364689,-8.4273996,8.4273996,0.16936,0.73470855,2278.0051,3.1316171,4.392468,-117.03189,-787.75592,-53.100529,-8.19734,8.19734,0.31900001,433.02637,276.04715,156.97922,334.12848,98.897888,412.1384,234.213,119.06793,177.9254,0.63748348,0.36251652,0.77161229,0.22838768,0.9517628,0.54087466,252.97246,1.0029085,0.059338074,2.6323121,1.8834203,0.64121562,231.60938
mol1516,O=C1CC2CCCCC2(C)C2CC(=O)C3(C)C(CCC3C(C)CCC(=O)OC)C12,139.5,14,0.5,1,7,3.4399445,9.4294939,2075,60,0,67,82.910324,1.2374675,38,9,0.12857144,0,70,3,9,0.12857144,67,0,18.668163,17.03517,11.859174,10.634429,1,402.57498,29,0,0,25,0,0,0,0,4,0,0,32,20.974327,17.26722,13.729253,10.881847,0,0.38828552,6,164,1.5733936,1.8480482,-1.8480482,0.14172481,0.17235586,200.39011,12.796158,16.917038,0,0,14.708499,0,43.506565,73.64566,0,0,0,40.700764,2.503756,0.85706437,0.39577788,0.10663345,0.14293562,0.60422212,0.036302175,347.25552,160.35675,43.204517,57.913017,244.8118,14.708499,1.849,-1.849,1.849,-1.849,0.14169821,0.17252569,0.85706437,0.39577788,0.10663345,0.14293562,0.60422212,0.036302175,347.25552,160.35675,43.204517,57.913017,244.8118,14.708499,0.14169821,0.17252569,22.203125,8.1647997,3.4565377,20.153244,7.3843164,3.1178362,5.1316524,72.546135,46.331867,11.357113,3,0,0,0,22,40.700764,0,0,0,295.21997,34.129295,0,4.9826999,0,19.120686,82.58654,0,26.464777,35.383869,0,0,188.68405,99.978043,11.1028,82.58654,0,26.464777,0,0,188.68405,19.120686,135.36191,60.439999,0.69024014,405.16855,583.23907,3.9990001,4.7310934,-217.17328,-2014.7875,-203.99173,-10.16674,10.16674,0.78855997,111.50457,35.265057,-0.45428032,53.056721,0.043895803,-5.4166713,0.58885235,11.990793,0.054867569,10.559251,53.511002,4.4566073,-217.84813,-1977.4996,-134.62012,-10.5437,10.5437,0.55185997,0.92701715,7609.9561,4.3477812,4.5543246,-204.90091,-1989.8787,-202.74797,-10.3465,10.3465,0.69475001,635.77759,475.73566,160.04196,537.64301,98.134613,879.63519,295.9176,315.6937,583.71759,0.74827367,0.25172633,0.84564632,0.15435368,1.383558,0.465442,432.67001,0.95520705,0.094340727,4.141902,1.604375,1.2721826,421.45312
mol1584,BrCCCOc1ccc2cc3ccc(OCCCBr)cc3[nH0]c2c1,142,16,0.5,1,8,3.6256127,8.8350039,1529,35,14,43,67.908142,1.579259,19,8,0.17777778,16,45,0,8,0.17777778,29,0,16.475725,11.284093,10.26369,6.0534182,1,453.17398,24,0,2,19,0,0,0,1,2,0,0,26,16.777811,12.656489,11.796356,7.7491498,0,0.43739632,5.7004399,120,1.4578167,1.374735,-1.374735,0.056899164,0.25066614,56.030128,107.13797,0,0,0,0,0,78.677147,111.75951,0,0,5.6825762,0,5.0075121,0.97065538,0.55209881,0.029344605,0.029344605,0.44790122,0,353.60477,201.12674,10.690088,10.690088,163.16811,0,1.373,-1.376,1.373,-1.376,0.056809906,0.25072673,0.97065538,0.55209881,0.029344605,0.029344605,0.44790122,0,353.60477,201.12674,10.690088,10.690088,163.16811,0,0.056809906,0.25072673,18.781065,9.6297579,5.25,18.062872,9.2452335,5.0339937,6.9581447,54.913067,28.502934,10.492559,1,0,0,0,17,5.6825762,0,0,0,309.7645,35.323654,0,5.7156,21.999775,16.78553,0,79.328384,0,0,0,132.93649,37.736813,102.39504,10.7061,0,38.785305,0,10.486856,9.4342031,161.23911,79.328384,91.908188,31.35,0.92540812,364.29483,489.70178,5.9689999,1.1768798,-184.20944,-1194.9574,-13.94894,-8.62784,8.62784,-1.12463,67.014809,16.162767,-1.9620677,51.196667,0.00016687394,-1.7194288,1.0657276,4.4017739,0.090295114,-5.8122935,53.158737,1.6352535,-184.06485,-1187.2522,-26.325701,-8.5859203,8.5859203,-1.15944,0.018925844,18656.148,6.4162092,1.277669,-173.44579,-1178.0139,-11.91145,-8.64676,8.64676,-1.30347,691.16174,357.3385,333.82324,671.98157,19.180159,490.62576,459.34079,23.515249,31.284969,0.5170114,0.4829886,0.97224939,0.027750609,0.70985663,0.66459233,393.86035,1.2179028,0.0099387439,4.7171879,2.3448887,0.47027177,372.09375
mol1854,Nc1ccccc1C1N=C2C=CC=CC2=C1,153,8,0.5,1,4,2.8020728,7.6979737,423,23,6,27,35.025246,1.2972313,11,2,0.068965517,6,29,4,2,0.068965517,19,0,8.7207165,7.6961522,5.2179394,4.4820509,0,207.256,16,0,0,14,0,0,0,2,0,0,0,18,10.957819,9.2507124,7.8433366,6.4494896,0,0.58587331,5.1699252,86,1.6415814,1.0377297,-1.0377297,0.13520612,0.29098472,8.9080906,45.088024,23.937576,0,0,0,0,38.973251,73.529427,0,0,0,5.6825762,6.6511192,0.939174,0.61565483,0.060826018,0.060826018,0.38434517,0,190.43637,124.83637,12.333695,12.333695,77.933693,0,1.038,-1.0369999,1.038,-1.0369999,0.13487476,0.29122469,0.939174,0.61565483,0.060826018,0.060826018,0.38434517,0,190.43637,124.83637,12.333695,12.333695,77.933693,0,0.13487476,0.29122469,11.111111,4.704,2.2041523,7.3189321,3.002502,1.3737746,1.3734442,34.174725,12.685277,6.3658447,1,0,0,1,12,5.6825762,0,0,17.742489,153.39308,13.399102,0,2.65589,32.897186,2.7567475,0,3.9819686,3.185575,19.971104,0,158.78867,0,2.7567475,6.6997399,0,16.78553,3.9819686,6.37115,2.7567475,191.68585,2.7567475,0,38.380001,0.69090283,202.77007,299.97849,2.5309999,1.902266,-102.10683,-603.7243,123.37082,-8.5500803,8.5799599,-5.3292198,56.840408,18.187019,0.041582704,25.496941,0.012957663,-4.4101686,-1.2207098,2.8747745,0.11023342,11.489425,25.455359,1.210822,-102.2088,-600.9259,104.02649,-8.8013201,8.4489698,-5.2293801,0.33620974,1913.1653,3.0382442,1.7914321,-93.225906,-587.698,110.80539,-8.5904102,8.7462997,-5.49512,425.89014,246.27296,179.61719,401.58047,24.309671,255.63133,186.26303,66.655769,69.368309,0.57825464,0.42174536,0.94292033,0.057079673,0.60022831,0.43734992,235.21623,0.97281873,0.10528111,3.0778391,1.3740603,0.99866802,213.04688
mol2997,[S+2]([O-])([O-])([O-])[O-].[N+]c1ccccc1CCc1ccccc1[N+],202,9,0.8888889,8,1,2.9275658,7.7743769,488,21,12,39,67.769066,1.7376684,18,5,0.12820514,12,39,0,5,0.12820514,27,0,12.304967,8.0330153,7.5689139,4.8618073,0,310.37399,21,0,0,14,0,0,0,2,4,0,1,21,15.880469,9.3804693,9.7708569,6.6161566,0,0.45371634,5.3923173,98,1.7846469e-08,3.0341952,-3.0341952,0.11561532,0.14990821,21.478622,34.123089,13.399102,0,0,0,51.714077,41.912434,73.529427,0,16.512768,0,0,66.243912,0.63012534,0.6214807,0.20771754,0.36987466,0.3785193,0.1621571,200.95544,198.19855,66.243912,117.95799,120.71489,51.714077,3.0380001,-3.0350001,3.0380001,-3.0350001,0.11553654,0.14991763,0.63012534,0.6214807,0.20771754,0.36987466,0.3785193,0.1621571,200.95544,198.19855,66.243912,117.95799,120.71489,51.714077,0.11553654,0.14991763,19.047619,9.2091837,8.8888893,16.219837,7.7751503,7.4555426,6.0053177,44.950275,25.429726,8.2306795,0,4,2,0,12,64.033043,64.033043,35.484978,35.484978,162.50203,29.911869,0,-0.11946,65.794373,96.343376,9.3141327,0,6.37115,37.736813,0,141.14548,0,5.513495,7.5862799,96.343376,0,65.794373,6.37115,5.513495,178.88228,0,9.3141327,123.56,0.79634064,318.91342,389.75031,1.5039999,10.840643,-170.47392,-1167.5245,-145.41748,-8.0098801,8.0098801,-1.16019,-23.209097,45.065304,-175.30811,-75.116219,0.0093007283,-45.051846,-2.1838405,8.5232077,16.053894,0.49314398,100.19189,3.6065497,-172.14462,-1118.1997,37.003571,-8.7935696,8.7935696,-1.6950099,3.7495971,3526.479,3.3707612,13.835473,-157.02588,-1148.0397,-117.60113,-9.0332298,9.0332298,-0.89152998,495.99478,252.95399,243.04079,353.6926,142.30217,768.47424,737.62878,9.9132004,30.845425,0.50999326,0.49000674,0.71309745,0.28690258,1.5493594,1.4871705,304.82736,1.1370963,0.050124377,2.9324124,2.0081201,0.65652239,272.95312
mol2930,Clc1ccc(N=Nc2sc([nH0]c2C)C(C#N)=Cc2ccccc2Cl)cc1,199,15,0.46666667,0.875,8,3.6457357,9.0847273,1880,37,17,38,65.691071,1.7287124,12,6,0.15000001,17,40,2,8,0.2,20,1,15.977538,10.696153,9.1527405,5.4760675,0,399.30499,26,0,0,19,2,0,0,4,0,0,1,28,18.518297,12.68987,12.562881,7.751585,0,0.41210872,5.8073549,132,1.4539192,1.3555462,-1.3555462,0.15100634,0.19277976,30.511263,62.67173,20.299505,0,19.760618,0,0,94.485641,95.928604,0,36.584568,0,5.6825762,0,0.93046874,0.63587266,0.015529367,0.069531262,0.36412734,0.054001898,340.48132,232.6814,5.6825762,25.443193,133.24312,19.760618,1.353,-1.354,1.353,-1.354,0.15151516,0.19276218,0.93046874,0.63587266,0.015529367,0.069531262,0.36412734,0.054001898,340.48132,232.6814,5.6825762,25.443193,133.24312,19.760618,0.15151516,0.19276218,20.727041,9.9722996,5.75,16.322868,7.7733073,4.4493113,4.8801026,53.101517,19.538485,10.864344,4,0,0,0,18,42.267143,0,0,0,284.36548,30.750328,0,7.290504,0,16.78553,0,47.661102,6.8718963,33.326015,0,151.33226,17.643185,146.58731,10.8095,0,81.170898,0,23.473642,13.87311,141.14548,17.643185,142.90099,61.400002,0.83555901,365.9245,477.88962,6.2210002,3.7049654,-189.21565,-1229.4069,172.78902,-9.3510904,9.3510904,-1.47584,61.679657,6.1213479,-0.055480547,38.703007,0.065604858,-3.1711555,-0.39564097,3.9847991,0.22522475,13.200541,38.758484,3.5818253,-189.14474,-1224.4662,138.60156,-9.5390902,9.5390902,-1.55718,0.6823988,11010.546,5.2511215,3.2276816,-169.11795,-1194.6481,172.67023,-9.31565,9.31565,-1.6296099,658.62317,309.56934,349.0538,611.48291,47.140217,418.84732,472.61887,39.484459,53.771526,0.470025,0.529975,0.92842615,0.071573883,0.63594383,0.71758616,391.71259,1.1308253,0.049785465,4.9958234,1.6278157,1.1147009,353.10938
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mol3717,S=C1NC(C)=C(C(=O)OC)C(N1)c1cccc([N+](=O)[O-])c1,247,9,0.44444445,0.80000001,5,2.9854755,8.5269289,874,34,6,34,64.007416,1.8825711,13,6,0.17142858,6,35,4,6,0.17142858,25,0,12.191703,7.8867512,6.4550166,3.3987174,0,307.32999,21,0,0,13,0,0,0,3,4,0,1,22,15.568549,8.8698788,9.9347591,4.5436769,0,0.46827638,5.4594316,106,2.1316965,1.7900382,-1.7900382,0.16345097,0.17592739,82.1698,43.505623,48.622536,0,0,21.408051,0,20.956217,24.509808,0,0,0,47.771751,2.503756,0.75404304,0.32850349,0.17250277,0.24595699,0.67149651,0.073454216,219.76398,95.741531,50.275509,71.683556,195.70601,21.408051,1.79,-1.788,1.79,-1.788,0.16368715,0.17617449,0.75404304,0.32850349,0.17250277,0.24595699,0.67149651,0.073454216,219.76398,95.741531,50.275509,71.683556,195.70601,21.408051,0.16368715,0.17617449,17.355371,7.5130072,4.0500002,13.877098,5.935339,3.1700108,3.9221561,40.95631,20.801691,7.8431563,2,0,0,2,10,44.951431,0,0,11.365152,143.44553,77.70903,0,1.4281,36.0215,15.115602,34.862103,50.935009,3.185575,41.326191,0,70.572739,3.9819686,81.274788,7.9534798,41.94772,0,86.956512,13.109866,2.7567475,70.572739,8.0299854,113.90191,128.27,0.84676421,291.44754,362.94638,1.877,4.1326265,-170.69908,-1112.0372,-16.032009,-9.1620998,9.1620998,-1.25108,51.83791,7.9951663,-2.5027652,35.879745,0.0093434416,-8.9960594,1.0462146,3.3505025,0.68834984,3.5569386,38.382511,4.3549714,-172.60286,-1105.2944,-5.42276,-9.3211203,9.3211203,-1.25507,1.1669337,3680.2021,3.4604561,3.8717468,-155.43045,-1084.328,-25.31678,-9.1789904,9.1789904,-1.47732,505.82193,356.79205,149.02989,394.79568,111.02625,638.65778,266.46542,207.76216,372.19235,0.70537084,0.29462916,0.78050327,0.2194967,1.2626138,0.52679694,306.38495,1.1563269,0.17430769,2.6877711,1.9389297,1.1221491,265.78125
mol231,ClCCOC(=O)c1cc(OC)c(OC)c(OC)c1,69,10,0.5,1,5,3.0268285,8.052536,621,27,6,33,53.232456,1.6131047,15,10,0.30303031,6,33,1,10,0.30303031,26,0,11.244049,8.0689144,5.7405248,2.4047005,1,274.69998,18,0,0,12,1,0,0,0,5,0,0,18,13.543606,8.7151785,8.6717634,3.1329932,0,0.50325835,5.1699252,82,2.6289575,1.7581635,-1.7581635,0.16722409,0.1963601,94.536263,72.609848,25.375559,0,0,14.708499,0,24.509808,0,29.581947,0,0,13.566921,10.015024,0.86560225,0.27263126,0.082771584,0.13439777,0.72736877,0.051626183,246.61343,77.673698,23.581945,38.290443,207.23018,14.708499,1.76,-1.757,1.76,-1.757,0.16704546,0.19635743,0.86560225,0.27263126,0.082771584,0.13439777,0.72736877,0.051626183,246.61343,77.673698,23.581945,38.290443,207.23018,14.708499,0.16704546,0.19635743,16.055555,8.2268429,4.2666669,14.381735,7.3186188,3.7763488,5.8474689,37.311893,25.440105,6.8355927,1,0,0,0,9,13.566921,0,0,0,210.56094,50.099083,0,2.108,32.999664,7.7454643,10.999887,40.109695,27.047791,106.1516,0,35.286369,0,54.878929,6.7100501,34.862103,32.999664,0,18.915859,0,35.286369,47.85516,145.30025,53.990002,0.81944877,284.90387,335.22534,1.8424799,1.8335946,-161.23885,-933.31311,-180.99199,-9.4095697,9.4095697,-0.69471002,71.828064,17.827219,3.8748486,41.896732,0.033104289,-2.5795753,1.5783268,2.6244314,0.1848287,7.8682489,38.021885,1.8331625,-160.96715,-921.75018,-183.40779,-9.2669697,9.2669697,-0.79762,0.61673003,3896.1992,3.7660949,1.6619179,-149.0517,-916.77271,-172.32039,-9.4553804,9.4553804,-0.68664002,510.48419,373.49463,136.98956,458.66565,51.818554,657.35059,240.69066,236.50508,416.65991,0.73164779,0.26835221,0.89849138,0.10150863,1.2877002,0.47149482,294.85867,1.1055021,0.051406492,3.1010695,2.1535306,0.70310545,248.48438
mol793,O=C1Oc2cc(C)cc(C)c2C1,105,6,0.5,1,3,2.2952194,6.8822718,178,16,6,22,29.668934,1.3485879,10,2,0.086956523,6,23,1,2,0.086956523,16,0,7.1783037,6.3618073,3.9741797,3.3618073,1,162.188,12,0,0,10,0,0,0,0,2,0,0,13,8.7151785,7.0080719,5.6647038,4.2708569,0,0.68129086,4.7004399,64,2.0800788,0.79987288,-0.79987288,0.33951586,0.34651822,34.123089,25.690605,0,0,0,14.708499,0,56.375877,12.254904,0,0,0,16.070677,0,0.80669218,0.53196532,0.10093147,0.19330782,0.46803468,0.092376344,128.44447,84.701462,16.070677,30.779177,74.522194,14.708499,0.80199999,-0.79900002,0.80199999,-0.79900002,0.33915213,0.34668335,0.80669218,0.53196532,0.10093147,0.19330782,0.46803468,0.092376344,128.44447,84.701462,16.070677,30.779177,74.522194,14.708499,0.33915213,0.34668335,8.5917158,3.0470915,1.5625,6.3585672,2.1864231,1.094038,1.1585431,25.871929,13.80607,4.6285863,1,0,0,0,8,13.566921,0,0,0,112.868,25.670774,0,1.76491,10.999887,7.7454643,23.862217,0,9.5567245,18.868406,0,35.286369,0,71.895454,4.5254998,23.862217,10.999887,0,14.800153,0,54.154774,7.7454643,66.652031,26.299999,0.7223419,159.22365,224.53079,2.2869999,4.5442715,-89.270172,-449.64688,-56.281979,-9.3931799,9.3931799,-0.1197,25.225155,9.8350334,-1.7709521,15.333561,0.00027082217,-2.6528621,0.048337772,2.3007221,0.30404654,-2.2927699,17.104513,4.0586052,-89.532379,-448.33005,-69.241638,-9.3541498,9.3541498,-0.46649,0.79884118,1001.8093,2.4853251,4.130446,-83.545227,-441.15912,-69.744431,-9.4484501,9.4484501,-0.16,354.13754,212.6667,141.47084,280.07706,74.060493,170.55869,113.0352,71.195854,57.523491,0.60052007,0.39947993,0.79087085,0.20912917,0.48161709,0.31918448,181.34293,0.99083924,0.04318995,2.2562954,1.6898016,0.46890765,163.6875
mol1377,[S+]([O-])(Cc1ccccc1)Cc1ccccc1,133,10,0.5,1,5,3.0991461,7.6642308,495,18,12,30,40.60078,1.3533593,14,4,0.12903225,12,31,0,4,0.12903225,19,0,9.8207092,8.1877165,6.7605247,4.5284739,0,230.33099,16,0,0,14,0,0,0,0,1,0,1,17,11.217332,9.6399822,7.8433366,6.4494896,0,0.56510133,5.0874629,76,1.6470648,1.2448237,-1.2448237,0.10662472,0.49601293,4.4170794,59.715405,21.35475,0,0,0,0,13.136708,122.54904,0,0,0,0,16.008261,0.9325062,0.63957,0.067493789,0.067493789,0.36043,0,221.17297,151.69402,16.008261,16.008261,85.487236,0,1.244,-1.243,1.244,-1.243,0.10691319,0.49637973,0.9325062,0.63957,0.067493789,0.067493789,0.36043,0,221.17297,151.69402,16.008261,16.008261,85.487236,0,0.10691319,0.49637973,12.456747,6.6666665,4.4236112,10.045656,5.2928882,3.4709663,3.3231585,37.677101,19.682898,7.0237989,1,0,0,0,14,16.008261,0,0,0,198.07114,13.136708,0,3.6682999,0,24.085844,19.549404,0,6.37115,0,0,176.43184,0,34.467129,6.8844399,24.085844,0,0,6.37115,0,210.89897,0,19.549404,36.279999,0.71213168,237.18124,323.43878,2.4330001,3.1142159,-108.36953,-637.29846,13.22924,-9.1666603,9.1666603,-0.070490003,33.294472,0.60753816,-1.0522094,28.45319,0.0043739676,-13.978561,0.10734339,2.8420432,0.180848,1.2799836,29.505398,3.6945817,-109.96523,-634.4917,58.812691,-9.2727604,9.2727604,-0.31051001,1.5831329,2937.9863,3.5714839,3.7637634,-102.03145,-620.25494,22.4174,-9.1095695,9.1095695,-0.44014999,464.65866,261.12067,203.53799,442.45053,22.208149,324.83414,252.99773,57.582687,71.836403,0.56196237,0.43803763,0.95220548,0.047794543,0.69908118,0.5444808,267.52893,0.98019707,0.056401357,3.7351174,1.3491763,0.88705188,234.98438
mol1502,Clc1ccccc1C=C(C#N)c1sc2ccccc2[nH0]1,139,10,0.5,1,5,3.1339345,8.3483877,825,29,15,29,46.352123,1.5983491,9,3,0.096774191,16,31,1,4,0.12903225,13,1,11.949218,8.6961527,7.1945629,4.7320509,0,296.78101,20,0,0,16,1,0,0,2,0,0,1,22,13.949383,10.53517,9.7751884,6.857738,0,0.49991596,5.4594316,104,1.5693735,1.0590162,-1.0590162,0.17608279,0.24393219,13.195359,47.296566,20.299505,19.760618,0,0,0,43.157852,103.11137,0,17.742489,0,5.6825762,0,0.97897261,0.6279245,0.021027394,0.021027394,0.37207553,0,264.56375,169.69429,5.6825762,5.6825762,100.55205,0,1.058,-1.059,1.058,-1.059,0.17580341,0.24362606,0.97897261,0.6279245,0.021027394,0.021027394,0.37207553,0,264.56375,169.69429,5.6825762,5.6825762,100.55205,0,0.17580341,0.24362606,14.917356,6.8400002,3.4425001,11.135771,5.0208797,2.4959564,2.795568,41.441135,14.518863,8.5139084,2,0,0,0,16,23.425066,0,0,0,225.03995,15.375164,0,5.040184,0,16.78553,0,47.661102,4.115149,0,0,150.72159,17.643185,70.426331,8.4896002,0,47.844887,0,20.716896,9.5761089,141.14548,17.643185,70.426331,36.68,0.80091071,270.24634,370.55441,4.8000002,3.5390997,-136.67264,-855.49872,125.66863,-9.0032101,9.0032101,-0.85152,50.636799,6.0401788,0.29374367,30.92415,0.0081037497,-1.4771833,-0.68560481,3.5357649,0.26194447,10.814206,30.630407,4.1639409,-137.36324,-853.74792,105.75217,-9.2681503,9.2681503,-0.93615001,0.43319905,3041.0249,3.2010462,4.2421818,-123.94973,-831.69318,131.3427,-9.3220196,9.3220196,-1.11876,499.55225,249.91068,249.64159,493.18433,6.367928,264.40549,264.37045,0.26908296,0.035048205,0.50026935,0.49973068,0.98725271,0.012747271,0.52928495,0.5292148,297.0473,1.1166363,0.18264562,2.8400316,1.9166378,1.2137461,265.78125
mol2977,O=C1OC(C(=O)O)C2(C)CCC1C2(C)C,201,5,0.40000001,0.66666669,3,2.2337279,7.577868,298,31,0,31,43.526337,1.4040754,16,5,0.15625,0,32,2,5,0.15625,30,0,9.2408724,7.5689139,5.2381835,4.166502,1,212.245,15,0,0,11,0,0,0,0,4,0,0,16,11.430721,7.7236147,6.8043661,4.2558188,0,0.59002918,5,86,2.3934464,1.4285879,-1.4285879,0.20290938,0.23050055,59.715405,4.2653861,0,4.9049287,10.324173,29.416998,0,17.402626,56.243034,0,0,0,27.133842,10.271297,0.64882046,0.50551695,0.17027281,0.35117954,0.49448302,0.18090673,142.53137,111.0508,37.40514,77.146309,108.62689,39.741173,1.432,-1.428,1.432,-1.428,0.20251396,0.23039216,0.64882046,0.50551695,0.17027281,0.35117954,0.49448302,0.18090673,142.53137,111.0508,37.40514,77.146309,108.62689,39.741173,0.20251396,0.23039216,11.484375,3.2455418,1.3254437,10.10025,2.8263154,1.1449467,1.9030995,33.236687,21.323313,5.3365455,3,0,0,2,9,13.566921,0,0,0,130.5094,31.920755,27.133842,1.4389,0,15.490929,65.19297,25.385227,4.4107962,0,0,0,37.736813,99.978043,5.21278,58.724319,0,29.796022,6.4686494,0,37.736813,15.490929,99.978043,63.599998,0.76798487,219.67769,276.36612,1.6950001,4.963573,-126.25636,-790.41333,-180.77834,-10.96857,10.96857,0.64389998,56.306252,17.143341,-0.90774786,25.901436,0.082783319,-3.7527306,0.39975673,5.2068353,0.54995364,7.5721002,26.809183,4.6107616,-126.7068,-777.89429,-148.98238,-11.07113,11.07113,0.50844997,0.86114049,1196.8208,2.3746293,5.015265,-118.21366,-776.34985,-184.79707,-10.98379,10.98379,0.54215997,370.15103,223.15604,146.995,246.75261,123.39842,319.55945,209.90884,76.161041,109.6506,0.60287833,0.39712167,0.66662681,0.33337319,0.86332178,0.56708974,218.45949,1.0681512,0.66381878,1.6637888,1.4704292,1.3555732,198.70312
mol4206,O=[N+]([O-])CC=NNC(=O)N,360,7,0.42857143,0.75,4,2.7247529,6.2517991,151,7,0,16,30.98045,1.9362781,6,5,0.33333334,0,15,3,6,0.40000001,12,0,4.9809794,1.7844571,2.3142295,0.40824831,0,146.106,10,0,0,3,0,0,0,4,3,0,0,9,7.9831276,1.9915638,4.6258979,0.5,0,0.68007702,4.1699252,38,2.9456832,1.5294242,-1.5294242,0.21817179,0.22925723,4.0280342,21.011301,8.5307722,25.857038,13.192325,0,17.440542,0,0,0,9.4210396,17.442276,33.931049,6.6511192,0.43711609,0.42821035,0.36839631,0.56288391,0.57178968,0.1944876,68.848183,67.44548,58.024445,88.65731,90.060013,30.632868,1.529,-1.53,1.529,-1.53,0.21844342,0.22941177,0.43711609,0.42821035,0.36839631,0.56288391,0.57178968,0.1944876,68.848183,67.44548,58.024445,88.65731,90.060013,30.632868,0.21844342,0.22941177,10,5.7600002,9.1428576,7.2662988,4.0173941,6.164331,2.9191587,16.086758,8.773242,3.035836,2,0,0,2,3,22.987961,0,0,27.163528,44.627045,51.37159,0,-1.0828,50.785416,11.915572,17.214357,69.374588,0,16.663008,0,0,0,23.862217,3.30725,30.947832,16.663008,68.823235,0,32.897186,0,23.269535,17.214357,113.3,0.96209216,157.50549,151.86279,-0.57200003,6.3543358,-97.642944,-385.33292,4.3594198,-10.19459,10.19459,-0.32864001,7.0219173,4.3324404,-8.3222275,-2.6889179,0.0031621063,-13.45195,0.19835439,0.15594906,0.72116923,5.0209293,5.6333098,6.124125,-97.9869,-386.07266,7.1385698,-10.37913,10.37913,-0.45673999,1.1413386,1135.8302,2.788192,5.998383,-85.603012,-368.43192,-6.0573001,-9.9715996,9.9715996,-0.3123,320.79547,175.49394,145.30151,153.05609,167.73938,268.33026,222.31133,30.192429,46.018921,0.5470587,0.4529413,0.47711423,0.52288574,0.83645272,0.6930002,156.30632,1.2548019,0.055992085,2.6573489,0.90132582,0.62879908,116.4375
mol240,O(C)c1ccc(cc1)C1(N=NC(C)=C1)C,69.5,9,0.44444445,0.80000001,5,2.8418741,7.4921837,367,21,6,29,42.558929,1.4675493,14,5,0.16666667,6,30,2,5,0.16666667,22,0,9.1894264,7.8867512,4.9083037,3.6487174,0,202.25699,15,0,0,12,0,0,0,2,1,0,0,16,10.888906,8.7675848,7.1379771,4.7608204,0,0.59002918,5,78,1.9111927,0.94179869,-0.94179869,0.13245802,0.36941245,50.589973,49.281158,0,0,0,0,0,76.468605,24.509808,0,18.842079,0,0,2.503756,0.98873174,0.55052561,0.011268264,0.011268264,0.44947439,0,219.69162,122.32425,2.503756,2.503756,99.871132,0,0.94099998,-0.94,0.94099998,-0.94,0.1328374,0.37021276,0.98873174,0.55052561,0.011268264,0.011268264,0.44947439,0,219.69162,122.32425,2.503756,2.503756,99.871132,0,0.1328374,0.37021276,11.484375,4.47259,2.3971462,8.4733639,3.2211871,1.6924366,1.8196193,33.457104,18.540897,5.9893351,2,0,0,0,10,18.842079,0,0,0,175.72633,17.661827,0,3.5915,10.999887,0,0,0,3.185575,71.466629,0,88.215919,0,71.895454,5.9075999,0,44.325901,0,11.185751,0,88.215919,0,102.0359,33.950001,0.6967122,222.19539,290.30209,3.411,4.1192827,-106.70984,-623.75092,55.319832,-9.0454302,9.0454302,-0.1663,43.494034,17.371899,-1.4570009,24.973629,0.0062195077,-1.7627249,-0.2983979,3.7501273,0.13141431,-2.3094435,26.43063,3.9509032,-106.99529,-621.13788,29.005501,-8.9846897,8.9846897,-0.39825001,0.87737483,1923.8906,3.0841708,4.0136333,-97.729195,-609.26996,36.869141,-9.1838303,9.1838303,-0.43445,435.45807,285.99152,149.46657,425.90204,9.5560331,269.11801,140.49857,136.52495,128.61945,0.65676016,0.34323984,0.97805524,0.021944784,0.6180113,0.32264546,239.0273,0.96463579,0.12107357,3.1139557,1.3451443,1.0835204,209.67188
mol2060,O=C(Nc1ccccc1)C1Cc2ccccc21,161,10,0.5,1,5,3.0749569,7.8494639,552,22,12,30,40.497643,1.3499215,13,3,0.09375,12,32,1,3,0.09375,19,0,9.3888578,8.4806099,5.7813101,5.0771856,0,223.27499,17,0,0,15,0,0,0,1,1,0,0,19,11.664926,9.957819,8.3433371,6.9494896,0,0.56150466,5.2479277,90,1.481184,1.1807164,-1.1807164,0.19732149,0.27579176,19.495708,38.388474,0,8.6190128,12.949531,0,0,37.628201,85.784325,0,0,0,13.566921,0.13689101,0.8769291,0.63312984,0.063276865,0.12307087,0.36687016,0.059794001,189.91573,137.11633,13.703812,26.653343,79.452728,12.949531,1.182,-1.1799999,1.182,-1.1799999,0.19712351,0.27627119,0.8769291,0.63312984,0.063276865,0.12307087,0.36687016,0.059794001,189.91573,137.11633,13.703812,26.653343,79.452728,12.949531,0.19712351,0.27627119,12.055402,5.3254437,2.5599999,8.3852787,3.6115484,1.7011817,1.7814023,36.97031,15.829691,6.8378296,1,0,0,1,13,13.566921,0,0,5.6825762,164.71057,19.649082,0,2.9649701,0,23.269535,23.862217,0,6.37115,18.868406,4.4107962,158.78867,0,2.7567475,6.7958698,23.862217,0,0,10.781946,20.767498,177.65706,5.2587838,0,29.1,0.69620878,216.56906,320.70123,2.71,2.5995879,-113.80503,-697.22314,57.531071,-8.9302902,8.9302902,0.083760001,57.105179,19.817934,-2.146524,30.452885,0.10458116,-2.4008548,-0.55056769,3.1223919,0.48828641,4.1579542,32.599407,2.440253,-113.99477,-693.43085,46.13628,-8.8229904,8.8229904,-0.01232,0.51562822,2286.4128,3.2000539,2.5534034,-105.43974,-682.02161,42.986,-8.8350496,8.8350496,-0.047040001,450.19443,245.94319,204.25122,409.5755,40.618935,290.70486,241.01645,41.691971,49.688416,0.5463044,0.4536956,0.90977466,0.090225324,0.64573181,0.53536081,254.61775,0.96931213,0.085605338,3.1116066,1.5228034,0.91040599,230.34375
mol2681,O=[N+]([O-])c1cccc(NN=C2C(=O)CC(C)(C)CC2=O)c1,186,11,0.45454547,0.83333331,6,3.2931938,8.470706,996,31,6,36,61.456085,1.7071135,15,5,0.13513513,6,37,4,6,0.16216215,27,0,11.751035,8.7236147,6.4297976,4.7355809,0,289.29099,21,0,0,14,0,0,0,3,4,0,0,22,15.620955,9.6293917,9.7824945,5.8232632,0,0.46827638,5.4594316,108,1.8286837,1.7017014,-1.7017014,0.16023251,0.17056972,91.265846,21.089579,0,32.235603,0,6.6995511,0,12.254904,49.750259,0,13.296394,0,61.064888,0,0.76442623,0.47405916,0.21228367,0.23557374,0.52594084,0.023290066,219.89258,136.36644,61.064888,67.764442,151.29057,6.6995511,1.705,-1.701,1.705,-1.701,0.1601173,0.17048796,0.76442623,0.47405916,0.21228367,0.23557374,0.52594084,0.023290066,219.89258,136.36644,61.064888,67.764442,151.29057,6.6995511,0.1601173,0.17048796,17.355371,7.0507812,4.7333822,12.677401,5.062501,3.3538203,3.0561595,41.149895,20.230104,7.5071535,3,0,0,1,10,36.554882,0,0,9.4210396,157.69591,70.946739,0,2.3209,0,39.105816,47.724434,50.935009,0,16.663008,0,70.572739,37.736813,72.165527,7.7183099,54.810047,16.663008,50.935009,0,23.401724,108.30955,14.131969,66.652031,104.35,0.80004382,287.65701,361.59393,2.0480001,5.3600531,-168.99156,-1059.9431,-9.0514202,-9.3779602,9.3779602,-1.26402,63.879757,11.803634,-1.2020651,41.019665,0.2076446,-5.8709478,1.1573704,3.5750253,1.4969959,6.1164169,42.221729,5.5417595,-169.43163,-1050.8861,5.6630702,-9.3924103,9.3924103,-1.16345,1.4684284,4727.979,4.0426888,5.015265,-153.83508,-1037.1995,-30.789351,-9.2174902,9.2174902,-1.35471,502.89584,295.13516,207.76068,359.84653,143.04932,503.20547,353.40091,87.374496,149.80455,0.58687139,0.41312864,0.71554881,0.28445116,1.0006157,0.70273179,294.98199,1.081588,0.041866079,3.9679143,1.4297847,0.81188297,267.46875
mol3867,O=C1N(N=C(C1)c1cccc(c1)C1=NN(c2ccccc2)C(=O)C1)c1ccccc1,263,16,0.5,1,8,3.7258737,9.5030279,2641,47,18,48,72.980453,1.520426,18,4,0.07692308,18,52,4,4,0.07692308,30,0,16.102468,13.497117,9.7068367,7.5569482,0,394.43399,30,0,0,24,0,0,0,4,2,0,0,34,20.501425,15.93251,14.686673,10.565646,0,0.38632196,6.0874629,164,1.1643473,1.9939939,-1.9939939,0.12728041,0.13562801,17.061544,103.91624,0,0,0,25.899061,0,65.691597,110.29414,0,18.842079,0,27.133842,0,0.85621649,0.60178548,0.073565647,0.14378354,0.39821452,0.070217893,315.8056,221.96165,27.133842,53.032902,146.87685,25.899061,1.997,-1.995,1.997,-1.995,0.12719078,0.13533835,0.85621649,0.60178548,0.073565647,0.14378354,0.39821452,0.070217893,315.8056,221.96165,27.133842,53.032902,146.87685,25.899061,0.12719078,0.13533835,21.82526,9.8680553,4.8595042,14.837092,6.61133,3.222204,3.2697637,60.246273,25.553726,11.417723,4,0,0,0,18,45.975922,0,0,0,257.353,52.697266,0,3.9686,6.0035834,16.031063,47.724434,0,6.37115,33.326015,0,247.00458,37.736813,5.513495,11.6606,47.724434,33.326015,6.0035834,6.37115,5.513495,284.74139,16.031063,0,65.339996,0.7399655,368.8385,533.04376,4.7150002,2.5604448,-207.4498,-1557.3873,136.27843,-8.6263103,8.6263103,-0.98394001,93.119797,24.383938,-3.1112902,58.419952,0.00018667564,-3.7347376,1.1991354,5.4147239,0.18495464,3.7018597,61.531242,2.3558111,-207.8091,-1550.3938,78.597389,-8.6311197,8.6311197,-0.91684002,0.36096346,10530.244,5.166924,2.4559784,-188.78294,-1522.9998,87.878792,-8.6703701,8.6703701,-1.15272,673.99835,359.10419,314.89417,588.71252,85.285866,717.1311,628.21387,44.21003,88.917221,0.53279686,0.46720317,0.8734628,0.12653719,1.0639952,0.93207031,404.69507,1.008581,0.002766643,5.0298777,2.2525082,0.26456594,391.07812
mol368,O=[N+]([O-])c1ccccc1C(c1oc(C)cc1)c1oc(C)cc1,79.5,8,0.5,1,4,2.8912141,8.6792192,958,32,16,37,56.659546,1.5313392,15,6,0.15384616,16,39,1,6,0.15384616,22,0,12.27636,10.196153,6.9199948,5.5147429,0,297.31,22,0,0,17,0,0,0,1,4,0,0,24,15.68987,11.698306,10.558551,7.4375238,0,0.46637034,5.5849624,116,1.8053842,1.7045459,-1.7045459,0.16154291,0.27209124,40.055759,42.416508,33.834076,0,0,6.6995511,0,86.514969,36.764713,0,0,0,33.931049,5.0075121,0.83999211,0.56873953,0.13651916,0.16000788,0.43126047,0.023488725,239.58603,162.21825,38.93856,45.638111,123.0059,6.6995511,1.704,-1.7029999,1.704,-1.7029999,0.16138497,0.27246037,0.83999211,0.56873953,0.13651916,0.16000788,0.43126047,0.023488725,239.58603,162.21825,38.93856,45.638111,123.0059,6.6995511,0.16138497,0.27246037,16.84375,7.2664361,3.7530863,11.586589,4.9010596,2.4953704,2.5812073,44.229897,21.486105,8.2645664,0,0,0,0,13,0,0,0,0,193.72997,79.472191,0,4.5778399,0,7.0856161,0,50.935009,24.980858,19.014692,4.4107962,141.14548,0,69.408775,8.0931396,26.100309,0,50.935009,29.391655,2.7567475,141.14548,0,66.652031,72.099998,0.75957406,285.22415,391.41675,3.316,4.8353305,-167.61267,-1143.9794,33.861519,-9.0167503,9.0167503,-0.61059999,33.340775,4.706099,-5.1872244,17.426844,0.044684477,-8.692812,0.73477972,3.3921719,0.57628065,7.0361972,22.614069,5.2099433,-168.06937,-1136.3596,10.62433,-9.1375999,9.1375999,-0.78131998,1.7461365,3181.1501,3.2710512,4.6669316,-155.11642,-1122.1503,0.22025999,-9.1726904,9.1726904,-0.74772,537.85645,305.82709,232.02939,455.98819,81.868271,521.12933,395.14606,73.797699,125.98331,0.56860352,0.43139648,0.84778786,0.15221211,0.96890038,0.7346682,320.9606,1.0534153,0.22500852,2.7343102,2.3238049,1.2970216,282.23438
mol188,O=C(Oc1ccc(N=Nc2ccc(cc2)CCCC)cc1)CCCCCCC,63.599998,22,0.5,1,11,4.1317043,9.2465992,2857,34,12,60,80.374336,1.3395723,32,15,0.24590164,12,61,2,16,0.26229507,47,0,17.193687,15.482763,10.523641,9.2640543,1,380.53198,28,0,0,24,0,0,0,2,2,0,0,29,20.028887,16.907566,13.70704,10.996696,0,0.38060221,5.8579812,128,1.4855138,1.7140143,-1.7140143,0.15584105,0.16202898,111.07058,55.980709,0,0,0,14.708499,0,101.8419,105.51173,18.842079,0,0,16.070677,0,0.92741209,0.57134771,0.037900202,0.072587915,0.42865229,0.034687717,393.24701,242.26639,16.070677,30.779177,181.75978,14.708499,1.715,-1.714,1.715,-1.714,0.15568513,0.1621937,0.92741209,0.57134771,0.037900202,0.072587915,0.42865229,0.034687717,393.24701,242.26639,16.070677,30.779177,181.75978,14.708499,0.15568513,0.1621937,24.271107,14.899591,10.5625,18.868052,11.46752,8.0717697,7.7274919,67.381378,39.176624,11.696666,3,0,0,0,20,32.409,0,0,0,329.76984,39.069878,0,7.7104702,10.999887,7.7454643,23.862217,0,3.185575,52.19442,0,141.14548,150.94725,77.408951,11.4683,23.862217,44.325901,0,8.4290028,5.513495,310.96112,7.7454643,66.652031,51.02,0.66430455,424.02618,572.82764,8.1870003,1.5984124,-198.09183,-1458.3578,-39.79108,-8.9284496,8.9284496,-0.34279999,49.930786,8.4969835,-2.8684888,44.101387,0.071328454,2.3747437,-0.10461675,4.8997293,1.5993503,-7.5340257,46.969875,1.7152781,-198.64619,-1449.9551,-43.901451,-9.0610905,9.0610905,-0.49928999,0.19622765,17584.41,6.7977991,1.4385635,-184.24156,-1436.5925,-42.268959,-9.0113697,9.0113697,-0.34239,805.25549,553.25525,252.00021,766.25824,38.997265,948.83276,431.92838,301.25507,516.90442,0.68705559,0.31294441,0.95157158,0.048428435,1.1783003,0.53638673,476.15601,0.91666847,0.018953308,7.7150793,1.2439101,1.0621428,415.125
mol2571,Clc1ccccc1C1c2c(OC(N)=C1C#N)[nH][nH0]c2C(F)(F)F,181,8,0.5,1,4,2.8243515,8.8199472,1014,41,11,31,63.522228,2.0491042,8,4,0.12121212,11,33,1,4,0.12121212,20,1,12.034564,7.3867512,6.695013,3.9433756,0,340.69199,23,0,0,14,1,3,0,4,1,0,0,25,16.775656,8.654336,10.841554,5.3467531,0,0.45137304,5.643856,126,1.948632,1.9878676,-1.9878676,0.2194818,0.14163528,10.993672,39.569592,30.187557,28.268095,0,0,9.0455017,14.463444,66.346657,0,62.889435,0,13.030231,0,0.9196645,0.57035327,0.047418144,0.080335513,0.4296467,0.032917369,252.71844,156.72977,13.030231,22.075731,118.06441,9.0455017,1.989,-1.9859999,1.989,-1.9859999,0.21920563,0.14199395,0.9196645,0.57035327,0.047418144,0.080335513,0.4296467,0.032917369,252.71844,156.72977,13.030231,22.075731,118.06441,9.0455017,0.21920563,0.14199395,17.811199,6.7188368,3.2544379,13.498437,5.0228677,2.4078233,2.9478636,39.027344,15.350656,7.7336249,2,0,0,2,15,27.163528,0,0,27.163528,171.24074,35.102367,0,3.6378839,43.897076,16.663008,16.663008,47.661102,9.1278973,8.0001755,12.170312,74.073341,0,88.843582,7.47961,0,103.60259,24.422523,42.955215,36.397793,70.572739,0,39.148643,87.720001,0.94282818,274.79419,361.3511,3.2207601,6.7198019,-211.47313,-1310.401,-36.607121,-9.2379103,9.2379103,-0.41554001,43.428314,11.175442,-1.5735217,28.753607,0.023215946,-5.8820987,0.071829796,5.0155892,0.38884234,-1.6113665,30.327127,6.3141575,-210.06877,-1298.8544,-69.974792,-9.6142397,9.6142397,-0.82207,0.34557319,3299.7627,3.112149,6.4261971,-189.05939,-1272.6672,-63.582748,-9.3278799,9.3278799,-0.73254001,479.48013,213.85043,265.6297,449.84967,29.630472,425.34851,527.54059,51.779274,102.19209,0.44600478,0.55399525,0.93820292,0.061797079,0.8871035,1.1002345,296.83096,1.275776,0.2883715,2.3513134,1.9724214,1.2626607,267.04688
mol982,O=C(C=Cc1ccc(OC(=O)c2occc2)cc1)c1ccccc1,114.5,15,0.46666667,0.875,8,3.712302,8.8184948,1646,31,17,38,51.679714,1.3599925,14,6,0.15000001,17,40,3,7,0.175,20,0,12.715897,11.082904,7.3543992,6.0980763,1,318.328,24,0,0,20,0,0,0,0,4,0,0,26,16.777811,13.363597,11.720346,8.8409014,0,0.43739632,5.7004399,120,1.3027411,1.8459874,-1.8459874,0.18108368,0.2478385,2.2085397,82.413422,4.2653861,16.917038,0,0,14.708499,63.483059,98.03923,0,0,0,29.637598,2.503756,0.8508805,0.61641663,0.10230348,0.14911953,0.38358334,0.046816036,267.32669,193.66365,32.141354,46.849854,120.51289,14.708499,1.845,-1.847,1.845,-1.847,0.18102981,0.24796969,0.8508805,0.61641663,0.10230348,0.14911953,0.38358334,0.046816036,267.32669,193.66365,32.141354,46.849854,120.51289,14.708499,0.18102981,0.24796969,18.781065,9.6297579,5.7619047,12.22535,6.1396112,3.6188924,3.127454,47.743103,21.052898,9.1965265,2,0,0,0,16,27.133842,0,0,0,231.98598,45.091568,0,4.3948998,10.999887,13.433075,0,0,59.544403,9.5073462,0,231.62465,17.643185,5.2434282,8.9914999,57.231777,10.999887,0,17.063398,0,231.62465,31.07626,0,56.509998,0.73796964,314.17654,431.35648,4.375,4.4591084,-174.81284,-1106.7264,-19.76399,-9.4119701,9.4119701,-0.71676999,73.20401,10.10235,4.3699198,45.002377,0.060045287,-5.4886146,0.58717406,3.5447576,0.16548096,13.907304,40.632458,4.1386881,-175.20639,-1097.1478,-46.638409,-9.3653097,9.3653097,-0.45894,0.86802655,8040.6953,5.0258484,4.1214976,-162.91006,-1087.1028,-37.872459,-9.4737797,9.4737797,-0.74994999,598.51288,320.93607,277.57678,515.10278,83.41008,592.12708,512.68433,43.359283,79.442726,0.53622252,0.46377748,0.86063778,0.13936222,0.98933053,0.85659701,343.58673,1.0238199,0.030712007,5.0293775,1.3482959,0.88139045,310.92188
mol2140,O=[N+]([O-])c1ccccc1C(O)=C(c1ccccc1)C(=NO)c1ccccc1,164,10,0.5,1,5,3.135865,9.2796621,1680,44,18,43,67.090721,1.5602493,16,7,0.15555556,18,45,3,9,0.2,24,0,14.188254,11.582904,8.1346865,6.8987174,0,360.36899,27,0,0,21,0,0,0,2,4,0,0,29,19.225405,13.940947,13.130229,9.9494896,0,0.40063059,5.8579812,136,1.8321995,2.0307646,-2.0307646,0.13820761,0.17645849,16.671984,74.4105,6.6995511,0,20.648346,6.6995511,0,14.463444,147.05885,10.885262,0,0,45.097191,7.7675405,0.77108413,0.64289629,0.15086871,0.22891587,0.35710371,0.078047156,270.18958,225.27228,52.864731,80.212631,125.12993,27.347897,2.0320001,-2.029,2.0320001,-2.029,0.1382874,0.17644159,0.77108413,0.64289629,0.15086871,0.22891587,0.35710371,0.078047156,270.18958,225.27228,52.864731,80.212631,125.12993,27.347897,0.1382874,0.17644159,21.702734,10.683761,5.3314347,14.635076,7.0853419,3.492008,3.8405375,53.03669,18.747313,10.211968,3,0,0,2,19,10.885262,0,0,0,234.18112,55.78867,30.532444,4.8996,0,9.8423634,25.604103,76.320236,9.5567245,19.399862,0,255.43358,0,2.7567475,10.4589,7.0856161,19.399862,101.92434,9.5567245,11.185751,247.00458,2.7567475,0,98.639999,0.75791878,350.40222,475.4718,5.7859998,5.1719756,-199.3766,-1544.1974,65.517097,-8.7983503,8.7983503,-1.156,107.14337,8.1604424,-1.3064502,62.935524,0.03732219,-6.7720232,2.6512997,6.25597,2.5454006,27.10281,64.241974,5.5107069,-199.77011,-1524.9109,62.219101,-8.8774996,8.8774996,-1.08139,1.1930943,4165.5444,3.399869,4.69315,-183.30302,-1515.0311,55.74086,-9.0152302,9.0152302,-1.26071,560.18085,309.6416,250.53925,442.20624,117.9746,629.19171,508.34412,59.102364,120.84762,0.55275291,0.44724706,0.78939909,0.21060091,1.123194,0.90746433,366.19403,1.0690963,0.28249222,2.8868535,1.9668565,1.5343624,337.07812
mol555,O=C(OC)C1CCC(OC1(C)C)(C)C(O)(c1ccccc1)c1ccccc1,91,11,0.45454547,0.83333331,6,3.1884453,9.2629414,1628,52,12,55,71.32692,1.2968531,28,10,0.1754386,12,57,1,10,0.1754386,44,0,16.437025,14.765066,9.3588705,7.9105191,1,368.47299,27,0,0,23,0,0,0,0,4,0,0,29,19.708897,16.294682,12.743966,9.8441534,0,0.40063059,5.8579812,146,1.9118845,2.0900137,-2.0900137,0.12811968,0.18009278,84.713058,55.45002,0,0,10.324173,14.708499,0,78.062737,122.54904,0,0,0,13.566921,12.775052,0.86899221,0.57874292,0.067173295,0.13100781,0.42125708,0.063834511,340.77487,226.95375,26.341974,51.374645,165.19576,25.032671,2.0910001,-2.086,2.0910001,-2.086,0.12816834,0.18024927,0.86899221,0.57874292,0.067173295,0.13100781,0.42125708,0.063834511,340.77487,226.95375,26.341974,51.374645,165.19576,25.032671,0.12816834,0.18024927,21.702734,8.3935947,4.0247245,17.419827,6.67665,3.1800418,4.3076329,62.358204,35.399796,10.616472,3,0,0,1,22,16.070677,0,0,0,320.21133,17.212255,13.566921,4.3709002,25.385227,7.7454643,45.861992,0,10.781946,35.383869,0,176.43184,37.736813,99.978043,10.43088,45.861992,25.385227,4.4107962,6.37115,0,214.16866,7.7454643,135.36191,55.759998,0.69563562,392.14951,529.6925,4.9200001,2.3972278,-199.97569,-1732.1034,-121.50314,-9.3132801,9.3132801,0.2246,107.61915,15.994253,0.79147774,61.628975,0.040492736,1.1816576,1.2405138,13.321862,0.37916854,15.393049,60.837494,2.4181914,-200.49715,-1703.4528,-73.596092,-9.1710396,9.1710396,-0.037659999,0.61504722,5045.0405,3.7002366,2.3480847,-187.80005,-1704.52,-116.28507,-9.4470997,9.4470997,0.061179999,605.48682,406.41714,199.06969,553.65356,51.833271,849.81824,415.25937,207.34746,434.5589,0.67122376,0.32877624,0.91439408,0.085605942,1.4035289,0.68582726,404.28305,0.97916758,0.22395597,3.1731131,1.9364069,1.5016437,376.3125
mol3127,O=C1C2=Nc3cc(cc(c3OC2=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C,209.5,10,0.5,1,5,3.245724,9.6689281,2334,59,6,70,86.313187,1.2330456,39,16,0.22222222,6,72,4,16,0.22222222,62,0,21.495762,20.23205,11.291636,10.232051,1,421.625,31,0,0,28,0,0,0,1,2,0,0,33,23.731686,21.317472,13.814534,11.60419,0,0.36097246,6.044394,178,1.9860296,1.7294507,-1.7294507,0.12162796,0.17598124,155.76244,19.495708,23.61659,0,8.458519,0,0,31.135427,237.22704,0,0,5.6825762,13.566921,2.503756,0.93926656,0.58320701,0.043729618,0.060733411,0.41679302,0.017003793,467.23718,290.11572,21.753254,30.211773,207.33325,8.458519,1.7359999,-1.73,1.7359999,-1.73,0.12096774,0.17572254,0.93926656,0.58320701,0.043729618,0.060733411,0.41679302,0.017003793,467.23718,290.11572,21.753254,30.211773,207.33325,8.458519,0.12096774,0.17572254,25.619835,8.0452805,5.0865054,20.723467,6.4590344,4.0612354,4.3178577,77.98893,46.829075,12.660144,2,0,0,0,23,19.249496,0,0,0,409.16104,41.278416,0,7.6019001,10.999887,8.4443588,23.862217,0,6.37115,28.400108,0,52.929554,0,407.91235,13.0591,23.862217,27.785418,0,23.229156,2.7567475,52.929554,8.4443588,399.91217,38.66,0.6506474,497.44897,648.00842,7.3850002,3.705128,-215.46989,-2084.6357,-29.67947,-8.4617701,8.4617701,-1.3496701,119.67812,16.49968,3.6976204,86.174774,0.00023462538,4.1119409,2.1150393,15.53358,1.6725389,-0.64518726,82.477158,3.2627304,-216.0415,-2060.5205,6.6078,-8.5682802,8.5682802,-1.40562,0.46999729,7743.2661,4.2854743,3.6929588,-202.46317,-2061.8972,-61.302238,-8.56707,8.56707,-1.41497,717.00891,511.07303,205.93587,685.51501,31.493891,887.22278,356.26907,305.13718,530.95374,0.71278477,0.28721523,0.95607603,0.043923989,1.2373943,0.49688235,489.64194,0.90855217,0.072324038,4.0908527,2.635138,1.1001582,464.0625
mol2101,O=C(O)C(C)=C(c1ccccc1)c1ccccc1,163,8,0.5,1,4,2.7719343,8.0837584,575,26,12,32,40.697033,1.2717823,14,5,0.15151516,12,33,2,6,0.18181819,19,0,10.128964,9.2735023,5.7490983,5.3213673,0,238.286,18,0,0,16,0,0,0,0,2,0,0,19,12.957819,10.957819,8.6983776,7.5436769,0,0.52150291,5.2479277,88,2.0627625,1.2410554,-1.2410554,0.2316951,0.26406467,15.004698,42.653858,0,0,10.324173,14.708499,0,25.373297,122.54904,0,0,0,13.566921,7.7675405,0.81596547,0.67179251,0.084678024,0.18403451,0.32820749,0.099356495,205.58089,169.25679,21.334461,46.367134,82.691231,25.032671,1.242,-1.2410001,1.242,-1.2410001,0.23188406,0.26430297,0.81596547,0.67179251,0.084678024,0.18403451,0.32820749,0.099356495,205.58089,169.25679,21.334461,46.367134,82.691231,25.032671,0.23188406,0.26430297,14.409972,6.9632001,3.75,9.7397804,4.5867162,2.4232311,2.4818671,39.099102,16.262897,7.2814918,2,0,0,2,15,0,0,0,0,196.32756,14.708499,27.133842,3.41029,0,7.7454643,23.862217,28.570801,6.37115,3.185575,0,176.43184,0,33.326015,7.1153798,23.862217,0,28.570801,9.5567245,0,176.43184,7.7454643,33.326015,37.299999,0.68996435,251.94803,345.35986,4.1069999,4.5739012,-124.93875,-792.19458,-23.05003,-9.5304899,9.5304899,-0.34349,62.957443,3.9196084,-0.80875033,37.075111,0.11905947,-3.3524175,0.13998404,4.1247268,0.39368999,17.578953,37.883862,4.5529051,-125.18956,-785.5658,-26.53388,-9.4749498,9.4749498,-0.26789999,0.64278173,2170.1804,3.0178571,4.3450179,-116.99587,-778.72095,-28.693939,-9.6568298,9.6568298,-0.41227001,461.68518,252.59709,209.0881,387.58658,74.098618,313.72559,259.47833,43.50898,54.247238,0.54711974,0.45288026,0.839504,0.16049598,0.67952275,0.56202441,272.3707,0.96551466,0.23231128,2.541744,1.8325319,1.225087,246.79688
mol3631,O=C1NC(=O)C(CC)(C(=O)N1)C1CCC(OC)CC1,239.5,10,0.5,1,5,2.9366145,8.2170105,656,35,0,39,61.586407,1.5791386,20,5,0.125,0,40,3,5,0.125,37,0,11.323228,8.6902342,6.7386513,4.4823284,0,268.31299,19,0,0,13,0,0,0,2,4,0,0,20,14.043606,8.9222851,9.0400782,4.5596786,0,0.5023343,5.321928,98,2.1342762,1.9853117,-1.9853117,0.16571979,0.19128717,84.713058,21.966473,0,17.238026,25.899061,0,17.440542,43.506565,18.747677,0,0,13.566921,27.407623,2.503756,0.6819737,0.38731331,0.15926717,0.3180263,0.61268669,0.15875912,186.1718,105.73254,43.478302,86.817902,167.25717,43.339603,1.985,-1.9859999,1.985,-1.9859999,0.16574307,0.19133937,0.6819737,0.38731331,0.15926717,0.3180263,0.61268669,0.15875912,186.1718,105.73254,43.478302,86.817902,167.25717,43.339603,0.16574307,0.19133937,15.39,6.1854935,2.7412255,13.231552,5.2705007,2.3194354,3.6703634,41.623859,27.97414,6.9465175,4,0,0,2,10,43.204517,0,0,11.365152,154.77641,43.339603,0,0.954,36.0215,15.347524,65.19297,0,4.4107962,35.383869,0,0,94.342026,57.188232,6.7160401,82.58654,0,40.432297,6.4686494,0,94.342026,15.347524,68.709885,84.5,0.76561254,272.98972,350.45532,1.6720001,2.3211966,-157.718,-1072.66,-176.53622,-10.57351,10.57351,-0.22194,41.322815,10.895263,-11.131131,15.130317,0.28701648,-7.2203851,0.42848417,5.2062259,0.55100161,9.3755074,26.261448,2.5442805,-158.26225,-1057.7554,-154.5295,-11.03053,11.03053,-0.17247,0.43781221,2763.2871,3.2091658,2.3517342,-145.25006,-1050.0254,-180.41161,-10.68634,10.68634,-0.34582999,472.74509,335.90674,136.83833,356.13687,116.6082,666.7749,271.76093,199.06841,395.01395,0.71054518,0.28945482,0.7533381,0.2466619,1.4104322,0.57485723,282.97864,1.0547283,0.19861108,2.851356,1.4504873,1.2707298,254.39062
mol3273,[I-].Oc1cc2C[N+](C)CCc2cc1OC,217,8,1,0,0,2.6351233,7.3146796,288,21,6,31,49.526337,1.5976238,16,4,0.12903225,6,31,0,4,0.12903225,25,0,11.166945,7.276021,4.9048934,2.8618073,0,321.15799,15,0,0,11,0,0,1,1,2,0,0,15,10.129392,7.8449349,6.7027087,3.6161563,0,0.56650949,4.9068904,72,5.2386895e-08,2.114944,-2.114944,0.16476233,0.47282577,44.438282,87.615646,30.109364,0,10.324173,0,8.6190128,26.718348,0,0,0,0,0,68.359352,0.68389738,0.3442547,0.24751364,0.31610259,0.65574533,0.068588965,188.88164,95.077698,68.359352,87.302536,181.10648,18.943186,2.1159999,-2.1140001,2.1159999,-2.1140001,0.16446126,0.47303689,0.68389738,0.3442547,0.24751364,0.31610259,0.65574533,0.068588965,188.88164,95.077698,68.359352,87.302536,181.10648,18.943186,0.16446126,0.47303689,13.066667,5.3650794,2.7654321,13.844977,5.7091708,2.9531016,5.269556,38.082687,20.727312,7.1562815,1,1,1,1,9,0,58.088055,0,0,161.99947,19.420795,13.566921,-2.7580299,109.38051,0,0,18.439579,6.37115,87.14946,0,35.286369,0,28.926434,5.4025502,72.995392,36.385113,0,16.858006,0,72.594353,18.439579,68.281059,33.900002,1.0044965,276.18417,319.7204,3.108,12.451984,-122.37179,-703.50677,-7.9435301,-6.7821102,6.7821102,-0.53487003,52.351082,11.347428,8.7126884,39.263737,0.029388508,-65.001137,0.66896015,3.1712322,6.6807394,-2.1296654,30.551048,2.0734403,-122.56948,-664.26538,-64.167252,-8.9100904,8.9100904,-0.20761999,5.4052896,7574.2017,4.8563399,19.860388,-112.2261,-677.92139,-42.665039,-4.6139398,4.6139398,-1.30023,508.55618,328.20181,180.35437,323.90582,184.65036,694.47504,381.26913,147.84744,313.2059,0.64535999,0.35464001,0.63691258,0.36308745,1.3655818,0.74970895,286.35791,1.3013049,0.03597014,3.3121531,1.4368259,0.62817615,246.79688
mol2888,FC(F)(F)c1[nH0][nH]c2OC(N)=C(C#N)C(c21)c1ccc(O)cc1,197,9,0.44444445,0.80000001,5,2.9548724,8.8052044,1046,40,11,32,63.412819,1.9816506,9,5,0.14705883,11,34,1,5,0.14705883,21,1,11.347884,7.3867512,6.3456898,3.9373927,0,322.246,23,0,0,14,0,3,0,4,2,0,0,25,16.775656,8.654336,10.824718,5.3299165,0,0.45137304,5.643856,126,1.8910733,2.2352452,-2.2352452,0.19519144,0.16098115,6.4739256,48.028111,30.187557,28.268095,10.324173,0,9.0455017,26.718348,24.509808,0,62.889435,0,13.030231,7.7675405,0.84969676,0.50484204,0.07782352,0.15030323,0.49515796,0.07247971,227.07527,134.91536,20.79777,40.167446,132.32736,19.369675,2.2349999,-2.2349999,2.2349999,-2.2349999,0.1950783,0.16107382,0.84969676,0.50484204,0.07782352,0.15030323,0.49515796,0.07247971,227.07527,134.91536,20.79777,40.167446,132.32736,19.369675,0.1950783,0.16107382,17.811199,6.7188368,3.3833141,12.611509,4.6761756,2.3240569,2.5640709,38.316135,16.023863,7.3889303,3,0,0,3,13,27.163528,0,0,27.163528,137.13905,43.56089,13.566921,2.663784,69.282303,16.663008,16.663008,47.661102,9.1278973,8.0001755,12.170312,70.572739,0,54.93837,7.1110902,0,128.98782,24.422523,48.198643,32.897186,70.572739,0,0,107.95,0.91051191,267.24274,353.91739,2.3227601,7.1195798,-209.76233,-1291.1428,-75.010483,-9.0580902,9.0580902,-0.42026001,195.54869,117.09388,-1.3750782,54.04866,0.11034542,-8.6928682,5.0019727,20.599747,9.6091013,-1.3059173,55.42374,7.2968473,-209.28951,-1278.6035,-111.19954,-9.0906096,9.0906096,-0.76411998,0.43120494,3533.3496,3.3113077,6.9342098,-188.73026,-1247.3716,-100.58586,-9.2207804,9.2207804,-0.72321999,479.86514,223.64449,256.22064,401.99591,77.86924,499.84543,572.65314,32.576164,72.807724,0.46605697,0.53394306,0.83772683,0.16227318,1.0416373,1.1933627,281.05295,1.2730706,0.17151617,2.4501412,2.1998348,1.014714,253.125
mol3978,Cl.NC1C(N(C)C)C2CCC1(C)C2(C)C,277.5,5,1,0,0,2.2022989,7.368474,248,27,0,40,51.761169,1.2940292,25,7,0.175,0,40,0,7,0.175,40,0,11.395573,9.1462641,5.7417779,4.2558188,0,232.799,15,0,0,12,1,0,0,2,0,0,0,15,10.723615,9.1462641,6.3212028,4.2558188,0,0.56650949,4.9068904,82,5.2386895e-08,1.1204519,-1.1204519,0.12976876,0.29048344,100.13042,0,25.21139,0,0,0,0,63.880005,56.243034,36.07946,0,0,0,6.6511192,0.9769215,0.56508052,0.023078505,0.023078505,0.43491948,0,281.54431,162.85362,6.6511192,6.6511192,125.3418,0,1.125,-1.1210001,1.125,-1.1210001,0.12888889,0.2899197,0.9769215,0.56508052,0.023078505,0.023078505,0.43491948,0,281.54431,162.85362,6.6511192,6.6511192,125.3418,0,0.12888889,0.2899197,13.066667,3.5,1.3254437,14.354911,3.8718834,1.4745666,3.7053695,42.169827,29.070175,6.6013203,2,0,0,1,13,0,0,0,0,244.41759,0,17.742489,2.5020001,32.897186,3.1243138,7.9639373,0,4.4107962,65.794373,0,0,37.736813,152.47954,6.7027402,0,3.1243138,4.4107962,7.9639373,32.897186,37.736813,0,218.27391,29.26,0.68364269,288.19543,340.52731,2.9389999,1.703806,-115.75269,-759.70337,-26.47473,-8.25811,8.25811,1.12731,308.92575,177.63385,0.70077252,74.542793,1.0681131e-05,1.0626273,0.68158066,53.177834,2.4141183,2.8897326,73.84201,2.4978762,-115.2616,-749.51917,8.6882496,-9.3032904,9.3032904,0.37733999,0.1732081,5185.7812,4.7197232,1.4465276,-106.24017,-744.74628,-34.207142,-8.3196402,8.3196402,1.01841,539.67639,333.67654,205.99982,532.76562,6.9107704,375.38614,230.9258,127.67674,144.46034,0.61829013,0.3817099,0.9871946,0.012805398,0.69557637,0.4278968,287.67383,1.0181178,0.21863699,2.9601281,1.7264099,1.3841155,228.65625
mol3208,O=C1C2=C(C(=O)C(O)=C1C(C)C)C1(C)CCCC(C)(C)C1CC2OC(=O)C,213,9,0.44444445,0.80000001,5,2.9819422,9.2871141,1510,57,0,57,75.55088,1.325454,30,10,0.16949153,0,59,5,10,0.16949153,54,0,17.140684,15.060478,9.8588104,8.583004,1,374.47699,27,0,0,22,0,0,0,0,5,0,0,29,20.309036,15.60193,12.414244,9.2883463,0,0.40063059,5.8579812,152,2.0801172,2.0218287,-2.0218287,0.1284003,0.17610031,144.80411,9.1703148,8.458519,8.458519,18.782692,14.708499,0,26.103939,102.4397,0,0,0,40.700764,10.271297,0.77998537,0.46761259,0.13277489,0.22001462,0.53238744,0.087239735,299.43509,179.5157,50.972057,84.463249,204.38264,33.491192,2.029,-2.0220001,2.029,-2.0220001,0.12814194,0.1760633,0.77998537,0.46761259,0.13277489,0.22001462,0.53238744,0.087239735,299.43509,179.5157,50.972057,84.463249,204.38264,33.491192,0.12814194,0.1760633,21.702734,7.3562698,3.4380164,18.376734,6.1869097,2.8770134,4.2109327,62.733791,37.586208,10.186831,4,0,0,2,18,27.133842,0,0,0,259.18588,42.587814,27.133842,4.0709,0,19.120686,89.055183,25.385227,8.8215923,14.800153,0,0,75.473625,199.95609,10.09328,82.58654,0,34.206818,21.268803,0,75.473625,19.120686,199.95609,80.669998,0.71936452,383.89835,520.56641,3.8940001,1.6740711,-209.55795,-1805.5381,-195.41518,-9.9851103,9.9851103,-1.51729,79.485947,17.143103,-0.1625347,55.148006,0.042042341,-5.7041326,1.6226077,9.5779819,0.65538996,-4.0477939,55.310543,2.0269027,-210.22775,-1774.5779,-154.82332,-9.9584599,9.9584599,-1.4392,0.32395023,4969.9639,3.6430409,1.8278241,-196.80273,-1778.2482,-200.63136,-10.04632,10.04632,-1.4986399,606.12994,436.06973,170.0602,499.77493,106.35501,884.78546,343.86172,266.00952,540.92377,0.71943277,0.28056723,0.8245343,0.17546569,1.4597291,0.56730694,398.33838,1.0075473,0.13363986,3.3448203,2.1580095,1.2227588,371.67188
mol196,O=C(OCCc1ccc(cc1)CCOC(=O)C)C,64.5,13,0.46153846,0.85714287,7,3.4968863,7.96977,787,19,6,36,49.75568,1.3821023,18,10,0.27777779,6,36,2,10,0.27777779,28,0,10.770822,9.1378279,5.9223208,4.5284739,1,250.29399,18,0,0,14,0,0,0,0,4,0,0,18,13.380469,9.9662552,8.575387,5.6041903,0,0.50325835,5.1699252,80,2.0267959,1.4911343,-1.4911343,0.17372666,0.21130058,80.149216,64.025673,0,0,0,29.416998,0,21.819706,49.019615,0,0,0,27.133842,5.0075121,0.77742422,0.37234595,0.1162131,0.22257577,0.62765402,0.10636268,215.01421,102.98067,32.141354,61.558353,173.59189,29.416998,1.492,-1.49,1.492,-1.49,0.17359249,0.21140939,0.77742422,0.37234595,0.1162131,0.22257577,0.62765402,0.10636268,215.01421,102.98067,32.141354,61.558353,173.59189,29.416998,0.17359249,0.21140939,16.055555,8.9917355,7.9338841,12.515496,6.8981147,6.0148735,4.7962961,39.850273,25.425726,6.9941254,2,0,0,0,12,27.133842,0,0,0,202.20189,34.424511,0,1.89774,0,15.490929,69.724205,41.852516,6.37115,37.736813,0,70.572739,0,66.652031,6.7115998,69.724205,0,0,6.37115,0,108.30955,57.343445,66.652031,52.599998,0.7192691,276.57257,347.9838,2.2160001,2.1725924,-144.10777,-831.42969,-173.27477,-9.4027996,9.4027996,0.20976999,25.812668,3.6583989,-5.2499995,21.682775,0.0079972465,2.158282,0.12510744,2.3726201,0.27366561,-2.0342298,26.932774,2.0527291,-144.59407,-827.68439,-158.83069,-9.40345,9.40345,-0.090230003,0.23614712,5222.5552,4.5678968,2.1856949,-134.94112,-818.30316,-165.4034,-9.5123796,9.5123796,0.10936,534.04462,394.8652,139.17943,440.15787,93.886772,589.13892,207.37735,255.68579,381.76154,0.73938614,0.26061386,0.82419676,0.17580323,1.1031642,0.38831463,302.96207,0.97741264,0.029573273,4.6535869,1.0381738,0.80027181,256.07812
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mol4155,O=C1Oc2ccccc2C=2N=C(=O)C(=CC1=2)C(=O)OCC,314,11,0.45454547,0.83333331,6,3.0926573,8.5008116,874,37,6,31,50.147804,1.6176711,10,4,0.12121212,6,33,6,4,0.12121212,21,0,11.082314,8.5938578,6.3224411,4.3618073,1,284.24698,21,0,0,15,0,0,0,1,5,0,0,23,14.982763,9.8614426,10.113392,5.8400998,0,0.48250595,5.523562,112,1.7388091,1.7630603,-1.7630603,0.17328209,0.17648476,15.004698,62.175606,2.2085397,12.949531,0,0,29.416998,43.257484,36.764713,0,5.6825762,13.566921,29.637598,2.503756,0.70325971,0.51907361,0.18054493,0.29674029,0.48092639,0.11619537,178.04315,131.41306,45.708275,75.125275,121.75537,29.416998,1.763,-1.762,1.763,-1.762,0.17356779,0.17650397,0.70325971,0.51907361,0.18054493,0.29674029,0.48092639,0.11619537,178.04315,131.41306,45.708275,75.125275,121.75537,29.416998,0.17356779,0.17650397,15.879017,6.6299357,3.0623817,10.638111,4.3438621,1.9721845,2.2004993,38.177929,18.958071,7.3253336,4,0,0,0,10,46.383339,0,0,0,137.13501,62.532112,0,1.6488,10.999887,19.52449,82.58654,20.926258,3.185575,23.156679,0,90.972672,0,38.569443,7.1834502,82.58654,27.785418,0,14.800153,2.7567475,88.215919,40.450748,33.326015,82.029999,0.82057685,253.16843,346.39899,2.8570001,2.4947321,-167.57129,-1016.8878,-83.623016,-9.94312,10.16707,-6.9416699,96.965851,44.532043,-1.8885204,43.248043,0.038607489,-6.0946245,-1.2850416,5.2845154,0.39330569,5.1476836,45.136562,2.2488916,-168.03117,-1009.5764,-112.01744,-9.6642799,10.12279,-6.7827401,0.30951369,3568.7244,3.5433052,2.0303149,-154.36661,-995.60931,-108.80755,-9.8603096,10.02462,-6.8572998,483.28418,274.4646,208.8196,357.24805,126.03615,483.88107,367.94012,65.644989,115.94094,0.5679155,0.43208447,0.73920906,0.26079094,1.001235,0.76133287,272.68994,1.1381261,0.015560563,3.8930202,1.4768358,0.48562306,249.75
mol1861,BrC([N+](=O)[O-])=Cc1cccc(c1)C=C(Br)[N+](=O)[O-],153,10,0.5,1,5,3.1737585,8.0257387,673,23,6,24,49.310043,2.0545852,6,4,0.16666667,6,24,4,6,0.25,14,0,11.919444,5.4641018,6.1175389,2.9760678,0,377.97598,18,0,2,10,0,0,0,2,4,0,0,18,13.706742,6.5520415,8.3967543,4.2659864,0,0.50325835,5.1699252,84,2.3792424,1.2828358,-1.2828358,0.24374649,0.20102535,111.75951,33.648384,0,0,0,0,13.486439,16.671984,36.764713,0,0,0,67.862099,0,0.70966977,0.4329114,0.24219759,0.29033023,0.5670886,0.048132654,198.84459,121.29879,67.862099,81.348534,158.89433,13.486439,1.283,-1.284,1.283,-1.284,0.24395947,0.20093457,0.70966977,0.4329114,0.24219759,0.29033023,0.5670886,0.048132654,198.84459,121.29879,67.862099,81.348534,158.89433,13.486439,0.24395947,0.20093457,16.055555,7.5555553,5.6804733,14.91256,6.985549,5.2341371,5.7873569,33.108757,11.651242,7.0305634,0,0,0,0,12,0,0,0,0,194.57381,81.348534,0,3.6266,0,14.171232,0,101.87002,6.37115,5.2525539,0,70.572739,35.286369,91.908188,7.4238801,14.171232,0,101.87002,11.623704,0,70.572739,35.286369,91.908188,91.639999,1.1791025,280.19312,320.56244,5.5209999,6.0101681,-162.91632,-834.45154,81.624901,-10.58043,10.58043,-1.49631,51.782028,4.7165442,-3.3075767,31.694769,0.017676303,-3.1691453,0.9446761,3.0704575,0.60506666,11.337905,35.002346,6.3438168,-162.7108,-826.91687,99.466087,-10.50767,10.50767,-1.54977,1.2286619,4157.9214,3.3166988,6.0659504,-150.72664,-815.55811,61.75354,-10.60841,10.60841,-1.53307,462.18741,254.48717,207.70024,297.4353,164.75211,326.50705,266.6871,46.786926,59.819923,0.55061466,0.44938534,0.6435383,0.3564617,0.7064386,0.57701075,277.91711,1.5636005,0.097240567,2.8260424,1.7263366,0.88125664,241.73438
mol3822,O=[N+]([O-])c1cc2CCC(=O)Nc2cc1CCC(=O)O,257.5,9,0.44444445,0.80000001,5,3.0153339,8.2122917,700,28,6,31,53.931347,1.7397208,12,5,0.15625,6,32,3,5,0.15625,23,0,10.010548,6.9831276,5.7895246,4.0689139,0,264.237,19,0,0,12,0,0,0,2,5,0,0,20,13.991199,7.7067423,8.9692345,4.932653,0,0.5023343,5.321928,96,1.9922061,1.786653,-1.786653,0.1537198,0.18540806,72.688713,12.558806,0,8.6190128,23.273705,21.408051,0,31.86607,0,0,0,0,61.064888,7.9044313,0.52523464,0.42122918,0.28811204,0.47476536,0.57877082,0.1866533,125.7326,100.83539,68.969322,113.65108,138.54828,44.681755,1.7869999,-1.785,1.7869999,-1.785,0.15388919,0.18543418,0.52523464,0.42122918,0.28811204,0.47476536,0.57877082,0.1866533,125.7326,100.83539,68.969322,113.65108,138.54828,44.681755,0.15388919,0.18543418,15.39,6.6352043,3.9861591,11.449659,4.8482504,2.8717921,2.9216218,35.331516,16.950483,6.4941087,3,0,0,3,9,13.566921,0,0,5.6825762,103.29608,74.988182,27.133842,1.49664,0,38.100616,47.724434,76.320236,6.37115,37.736813,0,35.286369,37.736813,5.513495,6.60039,54.810047,0,76.320236,6.37115,23.524246,110.75999,13.004248,0,112.22,0.84523934,239.38367,312.61795,0.92500001,6.0441532,-161.1172,-939.50342,-111.84774,-9.8006001,9.8006001,-1.39068,41.201054,7.3838325,-5.5536227,27.344572,0.24380943,-10.685973,0.88583088,2.9041049,0.71146244,2.4389033,32.898193,6.0612364,-161.58397,-929.90186,-94.9179,-9.8344898,9.8344898,-1.3607399,1.1291291,3303.4604,3.5358005,5.8539701,-147.34352,-917.74487,-126.86544,-9.6536999,9.6536999,-1.30901,462.40729,263.68695,198.72034,226.92236,235.48494,471.20862,354.71579,64.966629,116.49281,0.57024825,0.42975172,0.49074131,0.50925869,1.0190337,0.76710683,259.53506,1.17733,0.05681856,3.0395687,1.6743498,0.72453111,224.4375
mol3023,Fc1ccc(cc1)C1C=2C(=O)CC(C)(C)CC=2Nc2ccc3ccccc3c21,204,10,0.5,1,5,3.1306245,9.3777466,1740,53,16,50,67.988907,1.3597782,22,3,0.055555556,17,54,2,3,0.055555556,35,0,16.051279,14.765066,9.7327461,8.8396397,0,371.45499,28,0,0,25,0,1,0,1,1,0,0,32,19.465891,16.758783,13.427453,11.456256,0,0.40790597,6,162,1.4886447,1.4740704,-1.4740704,0.10978768,0.19829573,71.228203,42.653858,17.639858,8.458519,0,0,0,54.300182,123.27969,0,0,11.908636,13.703812,0,0.92536575,0.59209919,0.074634269,0.074634269,0.40790081,0,317.5603,203.19231,25.612448,25.612448,139.98044,0,1.477,-1.472,1.477,-1.472,0.10968179,0.19836956,0.92536575,0.59209919,0.074634269,0.074634269,0.40790081,0,317.5603,203.19231,25.612448,25.612448,139.98044,0,0.10968179,0.19836956,19.933594,7.6018324,3.6548443,14.591346,5.4952927,2.6185787,2.8637042,61.128445,26.871553,10.975051,1,0,0,1,23,13.566921,0,0,5.6825762,282.69955,21.857622,0,6.4507999,0,23.698362,23.862217,0,6.37115,5.9423227,4.4107962,190.69879,37.736813,84.368889,11.15087,23.862217,14.960114,0,16.724268,35.034447,214.16866,5.6876111,66.652031,29.1,0.71073097,343.17276,522.63794,5.7989998,5.800055,-195.80968,-1600.923,-7.1255898,-8.1767902,8.1767902,-0.45817,84.454956,7.905982,-1.2246513,64.686516,0.060851853,-3.598016,0.035498418,9.9117498,0.2556794,1.8543608,65.911163,5.5404196,-195.77628,-1584.5747,2.74019,-8.2918701,8.2918701,-0.59486997,0.74609721,5259.9819,3.7630415,5.0541639,-181.99266,-1573.054,-17.533171,-8.38554,8.38554,-0.60224003,603.04541,361.12442,241.92101,545.23145,57.814014,533.3808,356.10773,119.20341,177.27304,0.59883451,0.40116549,0.90412992,0.095870085,0.88447857,0.59051561,384.36816,1.0097315,0.16502251,3.3083763,2.1576464,1.3439605,367.875
mol3352,s1cccc1C(=O)C(=NNc1[nH][nH0]c(c1)c1ccc(C)cc1)C(=O)C(F)(F)F,221,14,0.5,1,7,3.6122112,9.3187256,2200,40,16,41,81.740379,1.9936677,13,8,0.18604651,16,43,3,9,0.20930232,24,0,15.188364,10.118802,8.7931604,5.1040592,1,406.388,28,0,0,18,0,3,0,4,2,0,1,30,20.31119,11.775657,13.253038,7.057097,0,0.38983503,5.9068904,146,1.5309762,2.4292176,-2.4292176,0.18818477,0.11766358,31.524988,36.557255,11.190562,43.698196,8.458519,8.458519,9.0455017,22.93228,75.737961,14.230966,58.44334,0,31.009195,0,0.83782011,0.5760349,0.088273041,0.1621799,0.42396507,0.073906861,294.31555,202.35374,31.009195,56.971737,148.93353,25.962542,2.4289999,-2.4300001,2.4289999,-2.4300001,0.18814327,0.11769547,0.83782011,0.5760349,0.088273041,0.1621799,0.42396507,0.073906861,294.31555,202.35374,31.009195,56.971737,148.93353,25.962542,0.18814327,0.11769547,22.68,9.8712816,6.016376,16.485392,7.0837474,4.278151,4.1706553,50.923309,23.336691,10.06813,4,0,0,2,17,45.975922,0,0,18.842079,230.98618,41.506702,0,4.2288198,0,56.442722,40.525223,0,28.406193,16.663008,0,145.26062,0,111.81197,9.9529896,47.724434,78.206352,24.422523,4.5439763,26.158472,139.3183,14.131969,64.603706,87.209999,0.88240856,351.28729,460.54404,4.3907599,4.2184124,-242.75438,-1604.8754,-44.516609,-8.8623304,8.8623304,-1.3852201,53.768929,9.4551191,2.7862129,33.738075,0.086924866,-5.8092871,0.63304788,2.7548404,2.2413754,7.1009226,30.95186,5.2050056,-243.79471,-1596.9333,-76.902527,-8.9253397,8.9253397,-1.42383,0.58202833,8881.8398,4.6749935,4.4897223,-219.99535,-1552.9653,-72.15033,-8.8493795,8.8493795,-1.55951,634.84497,311.04132,323.80362,562.88727,71.957718,755.51941,786.84283,12.762306,31.323446,0.48994848,0.51005149,0.88665307,0.11334692,1.1900848,1.2394252,380.21725,1.2208999,0.046156488,4.7573104,1.9176136,1.0220635,332.85938
mol157,P(CCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,60,12,0.5,1,6,3.470005,9.451972,2324,42,24,55,65.381386,1.1887525,26,8,0.13793103,24,58,0,8,0.13793103,34,0,18.351606,15.668325,13.223383,8.6427345,1,412.453,29,0,0,27,0,0,0,0,0,2,0,32,19.727558,18.572857,14.415816,12.265986,0,0.38828552,6,146,1.347465,1.6751336,-1.6751336,0.09117683,0.037757002,25.592316,85.307716,0,20.475479,0,0,0,0,289.15924,0,0,0,0,0,1,0.68759894,0,0,0.31240109,0,420.53476,289.15924,0,0,131.37552,0,1.682,-1.675,1.682,-1.675,0.09096314,0.037611939,1,0.68759894,0,0,0.31240109,0,420.53476,289.15924,0,0,131.37552,0,0.09096314,0.037611939,22.203125,12.142772,6.4910836,17.759773,9.6305351,5.1159587,5.8977976,72.116615,39.643383,13.404886,0,0,0,0,29,0,0,0,0,402.02811,0,0,5.6423001,1.4256408,0,0,32.07848,0,0,0,352.86368,18.868406,47.297157,13.2495,0,0,0,0,1.4256408,371.73209,32.07848,47.297157,27.18,0.68199331,420.53476,604.77576,5.8540001,1.5661896,-176.36279,-1506.589,128.00935,-8.2996998,8.2996998,0.28479001,86.463966,5.5125651,2.1602085,65.387566,0.029191419,1.1365222,-0.3342706,7.7217083,0.21669081,8.1472054,63.227356,1.9043537,-179.19664,-1485.3357,45.956249,-9.0437698,9.0437698,0.057999998,0.065171294,8741.0664,4.6035724,1.214777,-166.49342,-1453.4261,114.60146,-8.6591101,8.6591101,0.11588,733.61731,435.37128,298.24603,733.61731,0,732.29449,499.56213,137.12524,232.73238,0.59345829,0.40654171,1,0,0.99819684,0.68095738,467.81967,0.95103729,0.2289115,4.0821486,2.074363,1.9530916,433.6875
mol1978,O=C1OC(OC(=O)C21Cc1ccccc1C2)(C)C,158.2,8,0.5,1,4,2.7692053,8.0657616,536,32,6,32,45.394062,1.4185644,14,2,0.05882353,6,34,2,2,0.05882353,26,0,10.356607,8.7236147,5.9663086,4.7415638,1,246.26199,18,0,0,14,0,0,0,0,4,0,0,20,12.966255,9.552042,8.4290876,5.7507834,0,0.53921634,5.321928,104,1.8302419,1.4407362,-1.4407362,0.19514617,0.19526429,42.653858,17.061544,0,1.1085443,0,29.416998,0,59.31506,49.019615,0,0,0,32.141354,0,0.73318672,0.60886735,0.13931075,0.26681328,0.39113268,0.12750253,169.15863,140.47603,32.141354,61.558353,90.240944,29.416998,1.441,-1.4400001,1.441,-1.4400001,0.19500346,0.19513889,0.73318672,0.60886735,0.13931075,0.26681328,0.39113268,0.12750253,169.15863,140.47603,32.141354,61.558353,90.240944,29.416998,0.19500346,0.19513889,13.005,4.25,2.0767982,10.137552,3.260437,1.574472,1.8362694,37.183102,21.052898,6.4868126,2,0,0,0,12,27.133842,0,0,0,159.1935,34.424511,0,1.60764,0,15.490929,69.724205,0,6.37115,37.736813,0,70.572739,0,66.652031,6.2546,69.724205,0,0,6.37115,0,108.30955,15.490929,66.652031,52.599998,0.76910812,230.71698,320.19165,3.1789999,1.9778185,-141.66426,-895.85339,-133.47208,-9.5290604,9.5290604,0.17455,48.003315,15.840876,-6.2969322,21.530949,0.0034876685,-1.6004425,0.23662198,2.8959582,0.21894868,7.4954238,27.827881,1.6096025,-142.08601,-886.91528,-131.73366,-9.5652504,9.5652504,-0.13232,0.337161,2159.3032,2.9611344,1.8040416,-132.24503,-878.93762,-145.96239,-9.6261902,9.6261902,0.057160001,440.5863,249.87048,190.71581,350.32248,90.263802,360.06335,274.63077,59.154671,85.432594,0.56713176,0.43286824,0.79512799,0.20487201,0.8172369,0.62333024,252.25174,1.0652046,0.081955925,3.057296,1.3370657,0.87524104,231.1875
mol2917,[Cl-].[N+]c1ccccc1CCc1ccccc1,198,9,1,0,0,2.9578743,7.4788661,404,18,12,32,42.697033,1.3342823,16,4,0.125,12,32,0,4,0.125,20,0,9.9513664,8.1103659,5.2986941,4.9451408,0,233.74199,16,0,0,14,1,0,0,1,0,0,0,16,10.510225,9.5102253,7.3601732,6.7828231,0,0.54356444,5,72,5.9604645e-08,1.8897066,-1.8897066,0.185637,0.52918267,19.270084,38.388474,6.6995511,0,0,0,25.857038,31.86607,98.03923,0,0,0,0,42.27412,0.74034846,0.65618515,0.16110897,0.25965154,0.34381485,0.098542586,194.26341,172.17941,42.27412,68.131157,90.215149,25.857038,1.893,-1.891,1.893,-1.891,0.18541996,0.52882075,0.74034846,0.65618515,0.16110897,0.25965154,0.34381485,0.098542586,194.26341,172.17941,42.27412,68.131157,90.215149,25.857038,0.18541996,0.52882075,14.0625,7.3499999,4.4236112,11.235659,5.7773442,3.4346011,4.0570168,38.588688,16.171312,7.2257967,0,1,1,0,13,0,41.168686,17.742489,17.742489,178.31052,6.6995511,0,-0.65086001,85.398682,0,0,0,6.37115,37.736813,0,158.78867,0,2.7567475,6.2840099,52.501492,0,32.897186,6.37115,2.7567475,196.52547,0,0,27.639999,0.69546133,262.39456,336.09631,4.2969999,35.509109,-112.31837,-657.11481,98.976822,-5.7445502,5.7445502,-2.4328799,41.476185,2.765188,1.8225648,35.526066,0.02424402,-117.72375,0.17009205,3.5004926,32.831993,-0.50989699,33.703499,2.3784237,-111.79184,-658.82166,28.986099,-8.9681301,8.9681301,0.056310002,9.4134779,4066.1965,4.1708617,34.531956,-103.27953,-643.62238,82.180222,-6.17132,6.17132,-2.7729499,522.01898,255.3,266.71896,358.21719,163.80177,483.28293,504.36554,11.418951,21.082636,0.4890627,0.51093727,0.68621492,0.31378508,0.92579567,0.96618241,291.24841,0.95035177,0.1281229,3.3246937,1.4302605,1.1900495,245.95312
mol3507,O=[N+]([O-])C1=CC=CNC1=O,231.5,5,0.40000001,0.66666669,3,2.1508632,6.3392239,114,12,0,14,26.93844,1.9241743,4,1,0.071428575,0,14,4,1,0.071428575,10,0,4.9040093,2.7320509,2.5368962,1.2053418,0,140.09799,10,0,0,5,0,0,0,2,3,0,0,10,7.5604777,3.2760208,4.7152143,1.7415817,0,0.72192812,4.321928,46,2.4491198,1.1395285,-1.1395285,0.29363814,0.28394353,29.00082,16.824192,0,8.6190128,0,0,19.649082,12.254904,0,0,0,0,47.497971,0.13689101,0.49781683,0.44699568,0.35552949,0.50218314,0.55300432,0.14665368,66.698929,59.889763,47.634861,67.283943,74.093109,19.649082,1.14,-1.1390001,1.14,-1.1390001,0.29385966,0.28446004,0.49781683,0.44699568,0.35552949,0.50218314,0.55300432,0.14665368,66.698929,59.889763,47.634861,67.283943,74.093109,19.649082,0.29385966,0.28446004,8.1000004,3.4082839,1.9911112,5.1004658,2.0191116,1.1211203,1.0298409,16.073172,7.2468281,3.1838486,1,0,0,1,4,13.566921,0,0,5.6825762,55.94453,53.580132,0,-0.2095,18.01075,12.344399,23.862217,50.935009,0,2.7567475,0,52.500725,0,0,3.2360101,30.947832,0,68.945755,2.7567475,0,52.500725,5.2587838,0,74.919998,0.92345643,133.98286,151.71045,-0.052999999,8.1960945,-89.613747,-366.10825,-3.01513,-9.8115702,9.8115702,-1.36476,28.596348,6.2871752,0.34483796,15.06135,0.043192033,-8.8248301,0.047005199,0.40797704,0.51368409,6.749649,14.716513,7.8676553,-89.868851,-364.83926,1.70179,-9.8057003,9.8057003,-1.40774,1.402164,600.27661,2.0699494,8.0509987,-80.496223,-351.91556,-22.055281,-9.7612801,9.7612801,-1.51659,285.69107,151.7888,133.90228,149.59329,136.09779,173.03925,152.51469,17.886532,20.524549,0.531304,0.46869603,0.523619,0.47638097,0.60568655,0.53384477,138.60286,1.2437608,0.031947825,1.7969697,1.3546559,0.32118952,112.64062
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mol1694,ON=C(Cc1ccc(N)cc1)c1ccc(N)cc1,146.5,11,0.45454547,0.83333331,6,3.1528196,8.0247908,653,24,12,33,49.803791,1.5092058,15,6,0.17647059,12,34,1,7,0.20588236,21,0,9.8750362,7.8259091,5.6007981,4.5998411,0,241.29399,18,0,0,14,0,0,0,3,1,0,0,19,12.957819,9.2507124,8.6858721,6.4158163,0,0.52150291,5.2479277,88,1.789086,1.4431266,-1.4431266,0.17089464,0.20944443,30.631187,40.822639,34.476051,0,10.324173,0,0,53.436695,49.019615,10.885262,0,0,11.166143,13.302238,0.86305594,0.54242218,0.096307948,0.13694406,0.45757779,0.040636107,219.27145,137.80995,24.468382,34.792557,116.25405,10.324173,1.443,-1.444,1.443,-1.444,0.17117117,0.20914127,0.86305594,0.54242218,0.096307948,0.13694406,0.45757779,0.040636107,219.27145,137.80995,24.468382,34.792557,116.25405,10.324173,0.17117117,0.20914127,14.409972,6.9632001,4.2666669,10.248212,4.8433371,2.9191182,2.75753,38.743896,15.078105,7.1444507,2,0,0,3,11,10.885262,0,0,35.484978,146.69353,20.098654,16.965525,2.27197,65.794373,2.7567475,25.604103,0,6.37115,38.268269,0,141.14548,0,5.513495,7.45786,0,19.399862,25.604103,6.37115,5.513495,225.80826,2.7567475,0,84.629997,0.71201509,254.06401,338.88889,2.411,2.4894044,-127.42969,-795.11505,46.180248,-8.0372801,8.0372801,0.70266002,75.07383,10.984796,-0.55996501,34.444382,0.0061490941,-2.4446423,0.33067402,3.0868351,0.14226924,26.220995,35.004349,2.8712599,-127.68471,-790.45581,36.922611,-8.6822796,8.6822796,0.1042,0.15009102,2756.3206,3.3798048,2.1167014,-115.70926,-775.63995,48.303059,-8.4753599,8.4753599,0.14938,484.08618,324.20825,159.87794,412.26221,71.823997,467.83249,230.86375,164.33031,236.96875,0.66973251,0.33026752,0.85162973,0.14837027,0.96642399,0.4769063,282.49335,0.99643928,0.12800673,3.1448135,1.7225395,1.1251522,242.15625
mol2834,Clc1ccccc1NN=C(C#N)c1[nH0]c2ccccc2[nH0]1C,194,11,0.45454547,0.83333331,6,3.2743971,8.6209078,1092,34,15,34,54.344547,1.598369,12,5,0.1388889,16,36,1,6,0.16666667,18,1,12.54155,9.1188021,6.9841084,4.1547008,0,309.75998,22,0,0,16,1,0,0,5,0,0,0,24,15.526733,10.828063,10.702708,6.0412416,0,0.46637034,5.5849624,114,1.550388,1.5742248,-1.5742248,0.12497602,0.20637299,36.034847,58.741489,20.299505,26.509127,0,0,0,49.019615,78.601562,0,31.038883,5.6825762,0,0,0.98142511,0.53719455,0.018574905,0.018574905,0.46280548,0,300.24503,164.34264,5.6825762,5.6825762,141.58496,0,1.576,-1.574,1.576,-1.574,0.125,0.20648031,0.98142511,0.53719455,0.018574905,0.018574905,0.46280548,0,300.24503,164.34264,5.6825762,5.6825762,141.58496,0,0.125,0.20648031,16.84375,7.7134986,3.7530863,11.858095,5.3314066,2.5595791,2.8736513,43.841515,18.158484,8.6518898,3,0,0,1,12,32.846104,0,0,9.4210396,214.76862,37.988766,0,3.9519839,0,39.329597,0,47.661102,2.3279202,16.663008,0,148.93436,0,74.802582,8.8559704,0,66.406982,0,18.929667,28.433857,141.14548,2.7567475,72.04583,66,0.78044242,305.92761,396.90308,3.615,0.53073817,-156.88237,-1003.4977,177.10715,-8.4994202,8.4994202,-0.89094001,65.523064,12.641394,5.152895,45.726234,0.0023836794,-3.0201991,0.18371639,3.4494009,0.48209354,3.5199316,40.573341,1.5360775,-156.20224,-1000.3447,141.85062,-8.72019,8.72019,-0.97858,0.41104785,5218.7646,4.1046033,1.3420182,-138.97556,-974.26147,147.52737,-8.6979198,8.6979198,-1.0834301,547.41498,281.10147,266.31351,536.93597,10.479016,443.0159,419.17746,14.787968,23.838465,0.51350707,0.4864929,0.98085725,0.019142728,0.80928719,0.76573986,313.46616,1.0595179,0.0032872714,4.0282807,1.9492058,0.2309604,292.35938
mol233,[O-][nH0+]1o[nH0]c2ccccc12,69,5,0.40000001,0.66666669,3,2.0432658,6.3442574,106,12,9,14,25.793194,1.842371,4,0,0,10,15,0,0,0,5,0,5.0203247,3.309401,2.8222864,1.8273503,0,136.11,10,0,0,6,0,0,0,2,2,0,0,11,6.9746914,3.9831276,4.8770099,2.6498299,0,0.76016748,4.4594316,52,2.0616221,0.76551229,-0.76551229,0.32329154,0.37376478,10.885262,17.061544,0,0,13.399102,0,0,24.509808,28.537842,0,0,0,26.266487,0,0.67126161,0.65733552,0.21769001,0.32873839,0.34266445,0.11104838,80.994453,79.314133,26.266487,39.665588,41.345909,13.399102,0.76499999,-0.764,0.76499999,-0.764,0.32287583,0.37434554,0.67126161,0.65733552,0.21769001,0.32873839,0.34266445,0.11104838,80.994453,79.314133,26.266487,39.665588,41.345909,13.399102,0.32287583,0.37434554,6.6942148,2.5599999,1.12,4.2789927,1.5428258,0.64271903,0.66017401,17.031172,6.5868282,3.4767592,2,0,0,0,4,27.850786,0,0,0,63.233978,26.7281,0,0.4612,6.8576536,19.596598,0,26.836138,0,9.9608955,0,74.861008,0,0,3.2969,16.81855,19.596598,26.836138,0,4.2882738,70.572739,0,0,51.490002,0.86871177,120.66004,156.68028,1.2920001,4.2969694,-81.126747,-343.09479,118.26346,-9.0304699,9.0304699,-1.54008,22.679316,10.488458,-1.4525528,10.860104,5.0295689e-06,-9.1168728,-0.77740812,2.1080933,0.041424353,6.4393615e-05,12.312656,4.1300783,-81.36554,-343.64099,83.589783,-9.0441904,9.0441904,-1.6287301,1.6277016,558.12231,2.0249751,3.693013,-72.770325,-327.80579,90.447441,-8.9614296,8.9614296,-1.52738,278.06967,133.18001,144.88966,192.08658,85.983086,101.88271,110.69571,11.709665,8.8130045,0.47894472,0.52105528,0.69078583,0.30921417,0.3663927,0.39808622,135.45895,1.1861438,2.9833078e-08,1.7845201,1.4131638,0.00030822685,114.75
mol1866,O=C(OC)C=C(N(Nc1ccccc1N=Nc1ccccc1)c1ccccc1)C(=O)OC,153.5,14,0.5,1,7,3.5544224,9.7496405,2936,47,18,54,86.617332,1.6040246,22,12,0.21428572,18,56,4,14,0.25,34,0,17.634888,14.160254,9.6770945,6.4760675,1,430.46399,32,0,0,24,0,0,0,4,4,0,0,34,22.760939,16.648054,15.617723,9.4326534,0,0.35236704,6.0874629,156,1.6999537,2.5367475,-2.5367475,0.12078211,0.12423654,68.949768,102.97221,22.018116,0,0,14.708499,14.708499,73.529427,98.03923,18.842079,0,3.8753545,27.133842,5.0075121,0.85452211,0.50341314,0.080075473,0.14547789,0.49658686,0.065402426,384.35083,226.42744,36.016708,65.433708,223.35709,29.416998,2.5369999,-2.539,2.5369999,-2.539,0.1206149,0.12406459,0.85452211,0.50341314,0.080075473,0.14547789,0.49658686,0.065402426,384.35083,226.42744,36.016708,65.433708,223.35709,29.416998,0.1206149,0.12406459,26.602076,14.411157,8.3227043,18.564281,9.9305859,5.684104,5.7610679,64.517448,32.438553,12.250854,4,0,0,1,17,45.975922,0,0,9.4210396,308.44427,67.922264,0,5.1654,3.0017917,33.379158,69.724205,0,0,106.8505,0,264.64777,0,11.02699,12.17187,69.724205,33.326015,3.0017917,2.7567475,28.915218,264.64777,15.490929,70.767738,92.589996,0.74148524,449.78455,580.54291,4.948,2.348289,-237.64151,-1945.9744,38.227058,-8.8482904,8.8482904,-0.67136002,111.27129,10.888268,-1.090211,65.246307,0.10004842,-4.8678389,0.81558561,6.3712926,1.4750843,27.849787,66.336517,2.2184153,-238.17549,-1936.4976,16.27754,-8.9199495,8.9199495,-0.72584999,0.23629215,8071.481,4.3302026,2.5636714,-216.90039,-1907.4801,13.51295,-8.8215599,8.8215599,-0.72837001,745.08557,473.25787,271.82773,690.3891,54.696487,1200.6552,690.17059,201.43015,510.48462,0.63517249,0.36482751,0.92659032,0.073409669,1.6114326,0.92629707,468.23047,1.0132662,0.28262961,3.6312673,2.4835355,1.9304878,424.82812
mol2878,O=[N+]([O-])c1ccccc1NN=C(C(=O)OCC)C(=O)OCC,196,10,0.5,1,5,3.2237008,8.6464939,1115,31,6,37,65.776039,1.7777307,15,11,0.2972973,6,37,4,12,0.32432431,27,0,12.067532,8.2236147,6.4213796,3.7415638,0,309.27798,22,0,0,13,0,0,0,3,6,0,0,22,16.53517,9.1293917,10.506437,4.73071,0,0.43949699,5.4594316,100,2.6082704,2.2429082,-2.2429082,0.1424402,0.1383846,37.847221,68.053711,6.6995511,8.6190128,6.6995511,6.6995511,29.416998,49.750259,24.509808,0,13.296394,0,61.064888,5.0075121,0.65722162,0.48361993,0.20799431,0.34277835,0.51638007,0.13478404,208.77596,153.62886,66.072403,108.8885,164.0356,42.816101,2.2420001,-2.2420001,2.2420001,-2.2420001,0.14228368,0.13826941,0.65722162,0.48361993,0.20799431,0.34277835,0.51638007,0.13478404,208.77596,153.62886,66.072403,108.8885,164.0356,42.816101,0.14228368,0.13826941,20.045454,10.714286,6.5743942,14.871081,7.8263545,4.7485304,5.2902889,40.993896,24.062105,7.6471734,3,0,0,1,9,36.554882,0,0,9.4210396,170.19586,88.454216,0,1.4888999,0,43.221519,69.724205,92.787521,0,16.663008,0,70.572739,0,72.165527,7.7420101,76.809822,16.663008,50.935009,0,23.401724,70.572739,60.100193,66.652031,122.81,0.83053595,317.66446,372.38364,2.096,3.1780138,-191.2373,-1216.7572,-98.117302,-9.4254799,9.4254799,-1.37352,63.910099,16.30299,3.1570272,41.230518,0.012397458,-5.6571894,1.1942407,2.8234975,3.1731272,2.3464563,38.07349,4.5388947,-191.84773,-1205.3008,-67.026443,-9.7621098,9.7621098,-1.11454,0.90931213,4326.1465,3.7400389,2.8677142,-174.15434,-1191.0569,-108.3823,-9.2986803,9.2986803,-1.40942,554.23761,332.7269,221.51073,411.29776,142.93988,745.97375,496.62704,111.21618,249.34666,0.60033256,0.39966741,0.74209642,0.25790358,1.3459456,0.89605439,320.03937,1.1278514,0.059186455,3.665961,2.108974,0.89186478,274.21875
mol1588,Ic1cc(I)c(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1,142.5,8,0.5,1,4,2.892611,8.67733,954,33,16,36,56.572575,1.5714605,14,6,0.15789473,16,38,0,6,0.15789473,22,0,16.376087,10.041451,8.9176598,5.342093,0,520.104,22,0,0,17,0,0,2,0,3,0,0,24,15.853006,11.438793,10.452397,7.0873537,0,0.46637034,5.5849624,118,1.8114964,1.5386676,-1.5386676,0.14126977,0.30142567,33.881042,38.316223,33.834076,0,10.324173,0,0,205.00481,0,0,0,0,0,12.775052,0.93086869,0.65177131,0.038233165,0.069131337,0.34822866,0.030898172,311.03616,217.77986,12.775052,23.099226,116.35551,10.324173,1.538,-1.538,1.538,-1.538,0.14109233,0.30169052,0.93086869,0.65177131,0.038233165,0.069131337,0.34822866,0.030898172,311.03616,217.77986,12.775052,23.099226,116.35551,10.324173,0.14109233,0.30169052,16.84375,6.8571429,3.5916824,16.743582,6.8143606,3.5685143,5.1862183,52.361103,26.316898,10.485209,1,0,0,1,14,0,0,0,0,258.14517,47.30011,13.566921,6.1270399,25.385227,0,0,0,24.980858,19.014692,4.4107962,109.17839,0,185.45947,10.29758,19.014692,25.385227,0,34.635082,3.3192859,105.85911,0,180.21605,46.509998,1.1789252,334.13538,441.16797,5.5250001,3.2253046,-174.42242,-1138.3728,16.767389,-9.1195803,9.1195803,-0.19971,30.067875,3.9027278,-4.8570786,20.177744,0.041907705,-4.0355172,0.66880423,3.2701097,0.55890483,2.0065804,25.034822,3.2969108,-174.26532,-1130.9663,-25.25514,-9.2037096,9.2037096,-0.45767999,1.2028927,7685.1084,3.8439693,2.1355414,-159.83127,-1118.5277,9.0821104,-8.6715498,8.6715498,-0.58884001,609.4823,258.36786,351.11447,580.55603,28.926273,397.36975,540.01404,92.74662,142.6443,0.4239136,0.5760864,0.95253962,0.0474604,0.65197915,0.8860209,363.14148,1.5487928,0.20081674,2.8292108,2.3028421,1.2678424,335.8125
mol4175,O=C1N(N)C(N)=C(C#N)C(c2cccc(O)c2)=C1C#N,324,8,0.5,1,4,2.7923338,8.4022017,722,36,6,29,50.636768,1.7460954,9,6,0.2,6,30,3,6,0.2,19,2,10.161204,6.809401,5.4403992,3.5713673,1,267.24799,20,0,0,13,0,0,0,5,2,0,0,21,14.861443,8.2840929,9.5064373,5.1161566,0,0.48464775,5.3923173,102,2.2532568,1.9428782,-1.9428782,0.14655279,0.18519625,2.2085397,27.728603,88.474167,0,10.324173,12.949531,0,26.718348,24.509808,0,35.484978,10.389583,20.21804,7.7675405,0.76890916,0.46889359,0.14384933,0.23109083,0.53110641,0.087241501,205.12445,125.08829,38.375164,61.648869,141.68501,23.273705,1.9400001,-1.9450001,1.9400001,-1.9450001,0.14690721,0.18508998,0.76890916,0.46889359,0.14384933,0.23109083,0.53110641,0.087241501,205.12445,125.08829,38.375164,61.648869,141.68501,23.273705,0.14690721,0.18508998,16.371881,6.8400002,3.1224489,10.366422,4.2152481,1.8862683,2.1848516,35.985138,11.456863,7.0224085,5,0,0,3,10,49.051899,0,0,17.742489,112.66715,32.598614,35.047874,0.079167999,91.057076,8.2605753,23.862217,95.322205,3.185575,8.69907,0,73.758316,0,5.2434282,6.8499599,23.862217,90.50573,0,50.331566,68.85743,70.572739,5.2587838,0,140.16,0.80421025,266.77332,332.31113,-0.17200001,5.0746036,-150.07152,-919.14105,69.311691,-9.0176897,9.0176897,-0.92572999,59.910606,9.8720074,-0.39169231,38.170509,0.0050494731,-8.0677204,-0.13135047,4.0962958,1.0855523,7.8980927,38.562202,3.8670475,-150.3109,-915.49591,53.197472,-9.13556,9.13556,-1.12839,0.39452922,2717.6079,3.1888652,4.4327483,-133.29645,-891.72913,65.494209,-9.1101303,9.1101303,-1.34093,464.81735,258.95139,205.86597,358.77655,106.04079,502.36569,400.4093,53.085426,101.9564,0.55710351,0.44289646,0.77186567,0.22813432,1.0807809,0.86143363,269.2883,1.0773413,0.11893554,3.0162494,1.5347165,1.0402149,248.0625
mol967,O=C1C=C(NCCC(OC)OC)C(=O)c2ccccc12,114,11,0.45454547,0.83333331,6,3.2534504,8.3274727,872,31,6,37,56.659546,1.5313392,17,8,0.21052632,6,38,3,8,0.21052632,29,0,11.511309,9.378315,6.3626518,4.0629487,1,275.30399,20,0,0,15,0,0,0,1,4,0,0,21,14.53517,10.413849,9.6682339,5.3745747,0,0.48464775,5.3923173,98,1.831645,1.7890608,-1.7890608,0.11429615,0.19814433,105.62248,57.884182,8.6190128,19.613428,8.458519,0,0,0,49.019615,0,0,0,27.270733,5.0075121,0.85528451,0.28880697,0.11466701,0.14471552,0.71119303,0.030048508,240.75871,81.297859,32.278244,40.736763,200.19762,8.458519,1.785,-1.788,1.785,-1.788,0.11428571,0.19798657,0.85528451,0.28880697,0.11466701,0.14471552,0.71119303,0.030048508,240.75871,81.297859,32.278244,40.736763,200.19762,8.458519,0.11428571,0.19798657,16.371881,7.8520408,4.0233746,12.546816,5.926527,3.0029933,3.717952,42.04348,24.992519,7.5577593,4,0,0,1,12,32.141354,0,0,5.6825762,205.59291,23.61659,0,1.5481,18.01075,11.375222,30.526278,18.439579,54.095581,73.524483,0,88.215919,18.868406,0,7.3611698,69.724205,0,18.01075,17.6544,0,107.08433,29.8148,70.767738,64.629997,0.74627888,281.49548,368.90231,1.852,3.7972715,-157.94934,-985.67169,-111.39578,-8.8445396,8.8445396,-1.26858,57.302937,11.495958,0.37191862,38.5686,0.0010297279,-2.5309942,1.4187603,2.1307993,0.23227364,3.6877873,38.196682,2.7236159,-158.41089,-976.08344,-99.160393,-9.2385502,9.2385502,-1.23646,0.59118462,4525.9658,4.0546126,2.6932225,-146.36079,-966.44025,-105.83678,-9.03584,9.03584,-1.39528,527.68121,393.70477,133.97644,454.29211,73.389114,702.76306,239.54988,259.72833,463.21317,0.74610347,0.25389656,0.8609215,0.1390785,1.3317946,0.45396703,305.42255,1.0441159,0.032988332,4.0675344,1.6327209,0.7387737,263.67188
mol4196,[Cl+3]([O-])([O-])([O-])[O-].O=[N+]([O-])c1ccc(cc1)c1oc(cc1)c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1,347,15,0.93333334,14,1,3.7112257,9.987237,3686,64,29,63,103.66851,1.6455319,23,6,0.089552239,29,67,1,6,0.089552239,37,0,22.201014,17.314955,13.394249,9.8747854,0,558.974,40,0,0,30,1,0,0,2,7,0,0,44,28.656126,20.294317,18.930691,13.62616,0,0.30726835,6.4594316,220,2.7709063e-08,2.7865956,-2.7865956,0.097309917,0.16322258,95.700996,76.539597,16.917038,0,20.098654,6.6995511,0,111.02478,73.529427,14.74075,0,64.77565,33.931049,2.503756,0.75214273,0.5818547,0.19596912,0.24785724,0.4181453,0.051888123,388.45258,300.5054,101.21046,128.00867,215.95584,26.798204,2.789,-2.786,2.789,-2.786,0.097167447,0.16331658,0.75214273,0.5818547,0.19596912,0.24785724,0.4181453,0.051888123,388.45258,300.5054,101.21046,128.00867,215.95584,26.798204,0.097167447,0.16331658,31.425619,12.928374,7.2239046,23.297129,9.5058451,5.2811193,5.5364723,78.130241,35.807762,14.776585,4,0,2,0,26,64.77565,0,14.74075,0,355.16425,80.150047,0,6.6296,1.8990928,7.0856161,100.00406,50.935009,5.9423227,9.5073462,0,325.90201,0,69.408775,13.80764,118.49612,0,50.935009,5.9423227,28.724609,299.93414,0,66.652031,131.12,0.80463868,516.46124,694.68945,10.601,70.117447,-310.54395,-2500.9829,423.9227,-8.3053598,8.3053598,-3.9744999,127.31101,27.400499,3.9266579,77.956352,0.063125372,-108.53901,0.42277408,8.5334177,21.360342,12.934847,74.029694,69.592171,-310.25378,-2488.0439,483.45605,-7.9205098,7.9205098,-4.08741,16.348911,26073.367,6.8297176,71.015274,-285.9053,-2478.9221,86.75351,-10.24398,10.24398,-4.21033,886.2442,445.33389,440.91031,650.30896,235.93523,1242.0363,1228.3761,4.4235935,13.660132,0.50249571,0.49750429,0.7337808,0.2662192,1.4014605,1.386047,546.06934,1.1343967,0.026734889,5.6723723,2.4502935,0.92747867,492.75
mol2042,[P+]([O-])(c1ccccc1)(c1ccccc1)C1c2ccccc2Oc2ccccc21,160.5,9,0.44444445,0.80000001,5,2.9770739,9.3998318,1678,53,24,47,62.258648,1.3246521,19,3,0.05882353,24,51,0,3,0.05882353,27,0,16.127792,13.969655,11.125627,8.0534182,0,382.39899,28,0,0,25,0,0,0,0,2,1,0,32,18.97648,16.769375,13.781841,11.599319,0,0.40790597,6,156,1.5356052,1.7896075,-1.7896075,0.057187226,0.38427067,7.9919372,105.41748,0.17546193,0,0,0,0,73.529427,147.05885,0,0,0,0,18.232893,0.94826168,0.67768747,0.051738311,0.051738311,0.3223125,0,334.17316,238.82117,18.232893,18.232893,113.58488,0,1.791,-1.79,1.791,-1.79,0.056951422,0.38435754,0.94826168,0.67768747,0.051738311,0.051738311,0.3223125,0,334.17316,238.82117,18.232893,18.232893,113.58488,0,0.056951422,0.38435754,19.933594,8.6257086,3.6548443,14.810977,6.3332949,2.6608722,3.3500814,61.903069,31.124933,11.671599,1,0,0,0,23,15.729136,0,0,0,300.15714,22.995653,0,4.9211001,34.146473,0,0,0,6.37115,0,0,317.57733,1.5816313,21.495588,11.3984,22.433765,10.999887,0,18.439638,0.71282041,317.57733,0,11.008733,26.299999,0.7186811,352.40604,532.08441,5.414,4.4515786,-183.4028,-1569.2125,18.72941,-8.7132301,8.7132301,-0.32325,70.582947,6.6711955,-4.0409846,54.433975,0.02627431,-9.8270521,-0.38619235,7.5826712,0.28124616,2.2550192,58.47496,4.2319555,-184.80441,-1538.3378,54.390671,-8.6540203,8.6540203,-0.89226002,1.4326749,4454.6899,3.4131107,2.929554,-171.75751,-1511.7968,36.467571,-8.4849501,8.4849501,-0.14915,598.83612,337.93359,260.90253,577.67273,21.163403,605.23907,467.01553,77.031044,138.2235,0.56431729,0.43568271,0.96465909,0.035340894,1.0106922,0.77987206,389.48709,1.0335544,0.47525936,2.7840297,1.9902661,1.9192839,369.98438
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mol1046,O=C1C=C2CCC3C4CCC(OCCC)C4(C)CCC3C2(C)CC1,118,13,0.46153846,0.85714287,7,3.256485,8.8726044,1241,48,0,58,66.681664,1.1496838,34,6,0.098360658,0,61,2,6,0.098360658,59,0,15.774316,14.957819,10.342857,9.614356,0,330.51199,24,0,0,22,0,0,0,0,2,0,0,27,16.949383,15.242276,11.487165,10.001567,0,0.44886449,5.7548876,138,1.5419592,1.3379993,-1.3379993,0.11666561,0.28102791,151.61418,21.966473,0,8.458519,0,0,0,81.86541,58.451572,0,0,0,13.566921,2.503756,0.95251358,0.46210182,0.047486413,0.047486413,0.53789818,0,322.35617,156.38766,16.070677,16.070677,182.03918,0,1.34,-1.34,1.34,-1.34,0.11641791,0.280597,0.95251358,0.46210182,0.047486413,0.047486413,0.53789818,0,322.35617,156.38766,16.070677,16.070677,182.03918,0,0.11641791,0.280597,17.415638,6.3106575,2.6441207,16.191078,5.8475485,2.4442582,3.9449215,62.994961,40.043037,9.730154,2,0,0,0,21,16.070677,0,0,0,285.66144,8.458519,0,5.3134999,0,5.6876111,41.330753,20.926258,13.232388,3.185575,0,17.643185,169.81564,99.978043,9.6740999,34.862103,0,13.232388,9.6542244,0,187.45883,26.613869,99.978043,26.299999,0.6587944,338.42685,501.69217,4.6690001,5.0102768,-170.31567,-1487.4612,-114.08359,-9.9226303,9.9226303,0.10974,241.77094,135.22701,-1.3991083,71.757904,0.26125926,-2.6069036,-0.49887818,25.598783,0.085269995,9.6810989,73.105766,4.1672931,-170.82843,-1458.5493,-65.323914,-10.10998,10.10998,-0.11792,0.78488737,5375.1431,4.0327511,4.6844211,-161.30704,-1467.2122,-105.8971,-10.08455,10.08455,-0.01211,583.44629,443.90259,139.5437,545.9671,37.479195,594.82947,186.98857,304.35886,407.84088,0.76082855,0.23917148,0.93576241,0.06423761,1.0195103,0.32048976,379.51028,0.90991384,0.098000802,3.705442,1.6815675,1.1599916,363.23438
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mol208,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1[nH0]cccc1,66,14,0.5,1,7,3.5267775,9.9094143,3114,78,6,39,69.731209,1.7879797,5,10,0.25641027,6,39,1,10,0.25641027,32,0,15.090259,7.309401,7.6873031,3.2886751,0,540.17297,34,0,0,14,0,17,0,2,1,0,0,34,27.397341,7.9831276,14.749019,3.9469235,0,0.32275695,6.0874629,188,3.4668634,4.0970645,-4.0970645,0.11235768,0.07465595,16.745916,17.061544,11.190562,8.6190128,0,0,37.627407,24.509808,12.254904,0,202.44681,5.6825762,13.566921,0.13689101,0.83703005,0.73918414,0.055414639,0.16296996,0.26081589,0.10755532,292.82855,258.5979,19.386389,57.013794,91.244438,37.627407,4.0949998,-4.098,4.0949998,-4.098,0.11233211,0.074670568,0.83703005,0.73918414,0.055414639,0.16296996,0.26081589,0.10755532,292.82855,258.5979,19.386389,57.013794,91.244438,37.627407,0.11233211,0.074670568,32.029411,9.3866663,4.8382869,26.297535,7.6583633,3.9299617,5.9234138,40.444965,28.855036,7.0850897,2,0,0,1,29,19.249496,0,0,5.6825762,294.84967,24.140093,0,6.0295,0,60.583092,23.862217,0,0,0,0,70.143913,0,256.64984,7.3550701,23.862217,271.10745,20.528027,0,20.338671,70.143913,5.2587838,0,41.990002,1.3157586,349.84235,410.54111,8.1322002,4.9172454,-470.19888,-3164.4587,-771.62128,-9.6510801,9.6510801,-1.2234401,58.147736,10.909002,6.6735282,28.918118,0.0090242019,2.4021699,0.72936118,2.5348947,1.1486648,15.047336,22.244589,5.1347256,-466.00009,-3090.6047,-731.5921,-9.64394,9.64394,-1.84246,0.73324054,9142.7441,4.1140718,4.8904362,-426.79529,-3034.623,-819.42444,-9.5842199,9.5842199,-1.63792,569.92352,139.57793,430.34561,525.53265,44.390877,571.57159,1763.5563,290.76767,1191.9846,0.24490641,0.75509357,0.9221108,0.077889182,1.0028918,3.0943735,356.23615,1.7758808,0.07225509,4.2058043,1.3907815,1.1305331,304.17188
mol1446,O=C(O)CCC(c1cccc(OC)c1)C(C)(C)C(=O)O,136.8,9,0.44444445,0.80000001,5,2.9643047,8.3868446,791,30,6,40,56.225563,1.4056391,20,12,0.30000001,6,40,2,12,0.30000001,32,0,11.920137,9.8009653,6.3783536,4.9105191,0,280.32001,20,0,0,15,0,0,0,0,5,0,0,20,15.336499,10.629392,9.2849293,5.8601732,0,0.4689956,5.321928,96,2.8112185,1.895456,-1.895456,0.14026101,0.18354613,80.618217,38.316223,0,0,20.648346,29.416998,0,35.419662,62.005161,0,0,0,27.133842,18.038837,0.69435543,0.45763397,0.14497134,0.30564457,0.54236603,0.16067323,216.35927,142.5975,45.17268,95.238022,168.99979,50.065342,1.898,-1.895,1.898,-1.895,0.14014752,0.18364117,0.69435543,0.45763397,0.14497134,0.30564457,0.54236603,0.16067323,216.35927,142.5975,45.17268,95.238022,168.99979,50.065342,0.14014752,0.18364117,18.049999,7.8520408,5.0578513,14.452118,6.2080026,3.9620066,4.485939,43.745861,25.69614,7.5131793,4,0,0,4,12,0,0,0,0,193.74338,40.379272,54.267685,2.7544,10.999887,15.490929,47.724434,50.770454,3.185575,35.383869,4.4107962,70.572739,37.736813,71.895454,7.4021602,47.724434,10.999887,50.770454,12.839799,0,108.30955,15.490929,102.0359,83.830002,0.74002892,311.59729,378.79602,2.3699999,2.2062402,-164.7438,-1119.8929,-211.54005,-9.3201103,9.3201103,-0.061170001,57.126251,12.757455,-2.3880184,36.683739,0.021298351,-7.2370906,0.88866204,6.448401,0.23225917,0.32669675,39.071754,2.3924828,-165.30379,-1099.2769,-179.24364,-9.2093096,9.2093096,-0.30831,0.34850928,2941.3833,3.2392821,2.0144343,-154.16298,-1100.5569,-212.38789,-9.4212198,9.4212198,-0.17692,489.68243,314.0632,175.61923,330.99008,158.69235,596.09192,332.79846,138.44395,263.29349,0.64136094,0.35863903,0.67592806,0.32407197,1.217303,0.67962098,305.44016,1.0082886,0.24408817,2.7034905,1.7896223,1.3356671,278.01562
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mol1956,[S+2]([O-])([O-])(O)c1ccc(N=Nc2ccc(N=Nc3ccc([S+2]([O-])([O-])O)cc3)cc2)cc1,157,19,0.47368422,0.89999998,10,4.0770144,9.445343,3273,43,18,44,86.343597,1.9623545,14,8,0.17391305,18,46,2,10,0.2173913,26,0,16.693968,9.9282036,11.078719,5.4641018,0,446.46399,30,0,0,18,0,0,0,4,6,0,2,32,21.777811,11.949383,14.109323,7.8989797,0,0.37005648,6,156,1.2480997,2.2957585,-2.2957585,0.12950893,0.12948261,49.019615,98.63118,23.025566,0,0,8.3692026,0,98.03923,0,37.684158,0,64.033043,20.417763,0,0.76749647,0.55151129,0.21153964,0.23250355,0.44848874,0.020963898,306.39975,220.17419,84.450806,92.820007,179.04556,8.3692026,2.2939999,-2.2939999,2.2939999,-2.2939999,0.12946817,0.12946817,0.76749647,0.55151129,0.21153964,0.23250355,0.44848874,0.020963898,306.39975,220.17419,84.450806,92.820007,179.04556,8.3692026,0.12946817,0.12946817,24.638672,10.744802,7.8284025,19.889856,8.6060638,6.2353959,5.7057791,56.027103,30.896898,11.016638,10,0,0,2,14,101.7172,0,0,0,198.07114,49.823772,32.016521,3.8794,45.861504,96.343376,17.166298,0,0,69.753494,0,211.71822,0,11.02699,10.64872,96.343376,112.51353,3.1014678,0,11.02699,211.71822,0,17.166298,158.17999,0.89164287,399.21976,500.72064,3.7119999,1.5647805,-244.22641,-1599.2488,-50.95232,-9.6921902,9.6921902,-1.51188,57.556786,7.2615156,-10.599007,39.178661,0.053561114,-15.524274,-0.3757042,4.7476344,3.843503,6.6911159,49.777668,0.62456626,-247.26328,-1581.4697,208.27312,-9.8381205,9.8381205,-1.81701,0.17822768,21674.104,6.9675059,1.2044497,-222.35556,-1551.3013,-67.558296,-9.5645399,9.5645399,-1.26439,713.81641,371.789,342.02737,528.15924,185.65717,852.88397,784.61084,29.761625,68.27317,0.52084684,0.47915316,0.73990911,0.26009092,1.1948227,1.0991774,415.15475,1.2689269,0.026559321,6.3211412,1.1223077,1.0301583,351.84375
mol302,BrC(Br)=Cc1ccccc1,74.5,6,0.5,1,3,2.4245358,6.2958374,126,9,6,16,22.490225,1.4056391,6,1,0.0625,6,16,1,2,0.125,9,0,8.392024,4.4641018,4.4519949,2.4880338,0,261.944,10,0,2,8,0,0,0,0,0,0,0,10,7.3973413,5.3973413,4.7876935,3.6329932,0,0.72192812,4.321928,44,2.176122,0.43504989,-0.43504989,0.14701946,0.14187576,0,27.888191,0,0,0,0,0,101.71314,61.274521,0,0,0,0,0,1,0.85389358,0,0,0.14610644,0,190.87585,162.98766,0,0,27.888191,0,0.435,-0.435,0.435,-0.435,0.14712644,0.14252874,1,0.85389358,0,0,0.14610644,0,190.87585,162.98766,0,0,27.888191,0,0.14712644,0.14252874,8.1000004,4,3.1111112,9.5308962,4.7971139,3.7891924,4.5720797,24.180758,9.1392422,5.0628572,0,0,0,0,10,0,0,0,0,186.60509,0,0,3.7748001,0,0,0,0,3.185575,2.924634,0,88.215919,17.643185,91.908188,5.2273002,0,0,0,6.110209,0,88.215919,17.643185,91.908188,0,1.1398697,190.87585,229.80171,4.3543601,1.7881968,-78.604416,-322.08801,46.7234,-9.7647305,9.7647305,-0.0095100002,24.620604,1.5816921,0.0753759,16.095743,0.00014797,-0.2340336,-0.38252625,1.6046749,0.0060970969,5.7208714,16.020369,1.8493072,-78.146248,-321.43625,42.971149,-9.6050396,9.6050396,-0.088509999,0.19238803,1743.0045,2.5795565,1.3120922,-75.710571,-316.83603,59.624222,-9.8354101,9.8354101,-0.63261998,371.72922,123.0673,248.66191,371.72922,0,53.534275,108.16793,125.5946,54.633652,0.33106709,0.66893291,1,0,0.14401418,0.29098582,199.57486,1.4748321,0.11173193,2.1756899,1.2378185,0.7272532,177.60938
mol4150,O=C(C)c1[nH0][nH0](c2cc3[nH0]([nH0]c(c3cc21)C(=O)C)c1ccccc1)c1ccccc1,311,12,0.5,1,6,3.3411484,9.5634737,2235,53,24,48,72.980453,1.520426,18,6,0.11538462,26,52,2,6,0.11538462,24,0,16.533554,13.928204,9.6259565,7.4760675,0,394.43399,30,0,0,24,0,0,0,4,2,0,0,34,20.827698,16.258783,14.541714,10.420687,0,0.38632196,6.0874629,168,1.4059869,1.9243293,-1.9243293,0.093807608,0.15104319,67.504753,77.982834,13.399102,16.917038,0,0,0,73.529427,73.529427,0,18.842079,0,27.133842,0,0.92643434,0.52335852,0.073565647,0.073565647,0.47664148,0,341.70465,193.03477,27.133842,27.133842,175.80373,0,1.927,-1.924,1.927,-1.924,0.093928389,0.1512474,0.92643434,0.52335852,0.073565647,0.073565647,0.47664148,0,341.70465,193.03477,27.133842,27.133842,175.80373,0,0.093928389,0.1512474,21.82526,9.0944004,4.0833335,14.257869,5.8456693,2.5946419,2.7782261,60.246273,25.553726,11.535915,4,0,0,0,16,45.975922,0,0,0,252.93591,57.114346,0,4.7695999,0,48.254379,0,0,53.237926,0,0,226.66591,0,66.652031,11.5707,47.724434,36.879158,0,5.513495,14.947698,211.71822,11.375222,66.652031,69.779999,0.7399655,368.8385,533.04376,3.734,3.4958453,-207.40858,-1641.3207,158.19791,-8.6079597,8.6079597,-1.14984,91.287178,10.834512,1.8636608,62.196468,0.097121082,-3.0891707,1.5082976,7.9403954,0.51257294,8.7103815,60.332809,4.7347836,-207.80539,-1630.906,80.571404,-8.7183704,8.7183704,-0.94475001,0.10554719,7054.3975,4.2290497,3.6614943,-188.77925,-1607.855,89.845863,-8.4746399,8.4746399,-1.3224699,638.40076,338.24463,262.95319,569.2301,69.17067,651.79736,505.92191,75.291451,145.87549,0.52983117,0.41189355,0.89165008,0.10834991,1.0209846,0.79248321,402.16409,1.0296857,0.019564828,3.3161688,3.1939249,0.46384689,383.0625
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mol1273,O=[N+]([O-])CC1=CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1,128.5,12,0.5,1,6,3.2618818,8.8672867,1250,48,0,55,73.201248,1.3309318,31,5,0.086206898,0,58,2,5,0.086206898,56,0,15.038986,13.328063,9.8215685,8.8819942,0,333.47198,24,0,0,20,0,0,0,1,3,0,0,27,17.11252,13.53517,11.343008,9.2027082,0,0.44886449,5.7548876,140,1.524348,1.5855061,-1.5855061,0.14294282,0.2467595,114.92807,13.4357,8.5307722,0,23.516497,0,0,71.819046,49.750259,0,0,0,33.931049,7.7675405,0.79851919,0.50441307,0.12882701,0.20148079,0.4955869,0.072653778,258.46384,163.2679,41.698589,65.215088,160.41104,23.516497,1.589,-1.584,1.589,-1.584,0.14285715,0.24684343,0.79851919,0.50441307,0.12882701,0.20148079,0.4955869,0.072653778,258.46384,163.2679,41.698589,65.215088,160.41104,23.516497,0.14285715,0.24684343,17.415638,6.0205517,2.6441207,16.105877,5.548028,2.4303808,3.7231607,59.376583,35.145416,9.2713423,1,0,0,1,21,0,0,0,0,244.9221,33.931049,13.566921,4.2030001,25.385227,7.0856161,6.4686494,69.374588,17.643185,3.185575,0,17.643185,150.94725,66.652031,9.3061199,7.0856161,25.385227,68.578194,9.6542244,0,168.59042,18.439579,66.652031,66.050003,0.70439249,323.67892,473.41785,4.1160002,4.1775036,-180.17131,-1509.5627,-84.252739,-9.9519596,9.9519596,-0.0153,248.43669,134.04297,-2.9960263,75.158356,0.080324262,-9.4779463,-0.27599701,26.18045,0.18550909,13.6029,78.083923,4.8164721,-180.69336,-1479.9556,-16.72439,-10.37499,10.37499,-0.34042999,1.0114934,5377.0078,4.0155096,3.2183955,-168.67758,-1484.351,-78.426407,-10.13861,10.13861,0.051660001,556.25433,384.3559,171.89845,431.36111,124.89322,610.74152,272.28717,212.45743,338.45435,0.69097149,0.30902851,0.77547461,0.22452538,1.0979537,0.48950118,361.50119,0.97949457,0.13457084,3.3918951,1.5402211,1.2442793,340.45312
mol1169,S=C(N1CCCCC1)c1ccc(O)c(OCC)c1,123,10,0.5,1,5,3.057492,8.0395031,625,26,6,37,56.736183,1.5334103,19,6,0.15789473,6,38,1,6,0.15789473,31,0,11.502111,8.9746914,6.8799815,4.6951408,0,265.37698,18,0,0,14,0,0,0,1,2,0,1,19,12.957819,9.6733618,8.7195454,5.5067668,0,0.52150291,5.2479277,88,1.8798941,1.3086122,-1.3086122,0.16614673,0.27301317,81.834671,36.278225,48.301552,0,10.324173,0,0,71.544266,20.956217,0,0,0,0,10.271297,0.9263159,0.36768499,0.036747459,0.073684089,0.63231498,0.036936633,258.91492,102.77177,10.271297,20.595469,176.73862,10.324173,1.308,-1.308,1.308,-1.308,0.16590214,0.27293578,0.9263159,0.36768499,0.036747459,0.073684089,0.63231498,0.036936633,258.91492,102.77177,10.271297,20.595469,176.73862,10.324173,0.16590214,0.27293578,14.409972,6.9632001,3.75,13.056985,6.2707052,3.3617222,4.5486946,42.913067,25.806932,7.6045761,2,0,0,1,11,31.384512,0,0,0,189.12544,28.096407,13.566921,2.7242999,36.385113,3.8376627,0,57.805416,3.185575,0,0,52.929554,56.605217,89.004898,7.64008,0,39.50943,0,13.672431,0,109.53477,58.518764,78.518044,64.790001,0.73298991,279.51041,362.04727,2.6600001,5.341599,-134.24828,-881.09961,-44.673779,-8.1840601,8.1840601,-0.17986,58.049484,12.357328,0.24094979,39.811684,0.012281757,-1.4533029,1.3381467,4.2527418,0.10756443,0.27730453,39.570732,4.5032582,-136.12775,-876.49243,-46.760559,-8.6573601,8.6573601,-0.27469999,0.45005193,3268.01,3.5092156,6.2564859,-125.16925,-862.43463,-34.536499,-8.3923397,8.3923397,-0.64534003,516.92126,417.94733,98.973923,478.18396,38.737278,546.67511,129.45789,318.97339,417.21719,0.80853194,0.19146809,0.92506152,0.074938454,1.0575597,0.25044027,299.07251,0.99531925,0.10124178,3.6469378,1.4101167,1.1604015,266.625
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mol3569,s1cc([nH0]c1C(C#N)=Cc1c[nH0]ccc1)c1ccc(OC)cc1,236,14,0.5,1,7,3.5078843,8.7250719,1325,32,17,36,58.198048,1.6166124,13,6,0.15789473,17,38,1,7,0.18421052,19,1,13.248137,10.273502,7.8004794,4.6814094,0,319.388,23,0,0,18,0,0,0,3,1,0,1,25,16.070704,12.242276,11.296356,6.7491498,0,0.45137304,5.643856,116,1.4601438,1.4426128,-1.4426128,0.12466317,0.24116792,67.1651,72.816628,20.299505,19.760618,0,0,0,53.436695,50.995678,0,17.742489,0,11.365152,2.503756,0.95612293,0.43040162,0.043877061,0.043877061,0.56959838,0,302.21671,136.04378,13.868908,13.868908,180.04185,0,1.442,-1.443,1.442,-1.443,0.12482663,0.24116424,0.95612293,0.42341447,0.043877061,0.043877061,0.57658553,0,302.21671,133.83524,13.868908,13.868908,182.2504,0,0.12482663,0.24116424,17.811199,8.909091,4.7593293,12.378057,6.0797324,3.2031226,3.2719686,47.350307,21.707691,9.4185266,3,0,0,0,16,29.107641,0,0,0,251.38721,26.33744,0,4.277884,10.999887,33.57106,0,47.661102,4.115149,35.383869,0,165.23174,17.643185,36.521114,9.1822996,0,75.630302,0,25.960323,9.1278973,156.10384,17.643185,66.661552,58.799999,0.7540381,316.08563,423.57013,3.207,3.6194305,-156.80127,-1016.4647,115.19021,-8.6091404,8.6091404,-1.05915,65.492645,11.032372,-0.76276135,43.79903,0.012060283,-2.9127843,0.61312437,4.0769148,0.10913919,5.9591408,44.56179,3.7295027,-158.4594,-1013.717,95.073753,-8.68085,8.68085,-1.11768,0.66200083,6466.7305,4.4996948,4.5216413,-142.91267,-991.08344,115.32828,-8.8983097,8.8983097,-1.3873,582.43085,375.06949,202.51561,548.14972,34.281105,540.85016,292.23001,172.55388,248.62016,0.64397258,0.34770757,0.94114131,0.05885867,0.92860842,0.50174201,334.92758,1.0500247,0.022758918,4.6694651,1.6741431,0.70443827,304.17188
mol697,[O-][N+](=Nc1ccccc1)c1ccc([N+]([O-])=Nc2ccccc2)c(C)c1,100,15,0.46666667,0.875,8,3.6382568,8.959341,1704,36,18,41,64.949013,1.5841222,16,5,0.11627907,18,43,2,7,0.1627907,23,0,13.610905,11.005553,7.7189765,6.059401,0,332.36301,25,0,0,19,0,0,0,4,2,0,0,27,17.648054,13.07914,12.13103,8.6766701,0,0.42433795,5.7548876,126,1.4299973,1.5162339,-1.5162339,0.15829013,0.12895288,65.16851,55.45002,0,0,13.399102,0,0,18.747677,127.67667,0,52.773129,0,0,0,0.95978844,0.59780443,0,0.04021157,0.40219554,0.04021157,319.81601,199.19746,0,13.399102,134.01764,13.399102,1.518,-1.517,1.518,-1.517,0.15810277,0.12920237,0.95978844,0.59780443,0,0.04021157,0.40219554,0.04021157,319.81601,199.19746,0,13.399102,134.01764,13.399102,0.15810277,0.12920237,19.753086,9.7962961,5.7362962,13.271229,6.4623647,3.7322683,3.4305406,50.112686,20.727312,9.6092653,4,0,0,0,15,52.773129,0,0,0,237.12743,31.925829,0,5.8464198,0,7.8481288,0,53.672276,3.185575,33.326015,0,229.36139,0,44.353004,9.4813805,7.8481288,33.326015,53.672276,3.185575,11.02699,229.36139,0,33.326015,82.220001,0.74149567,333.21509,448.23322,4.9809999,2.0318232,-178.34708,-1220.3545,198.17458,-9.5378199,9.5378199,-1.38908,76.219681,4.7477379,-4.5843077,52.830448,0.057272393,-2.2066545,0.99601531,5.0937781,0.56423539,12.494432,57.414757,2.0075266,-178.67569,-1214.952,169.6454,-9.3569698,9.3569698,-1.5395499,0.19430795,7790.8906,4.8415813,1.3645054,-161.61304,-1192.5406,164.74368,-9.5292397,9.5292397,-1.67431,613.78845,363.59207,250.19641,601.24078,12.547695,551.93274,379.54794,113.39567,172.38483,0.59237355,0.40762642,0.97955698,0.020443028,0.89922309,0.61836928,359.85696,1.0284901,0.035121508,5.0287833,1.3626292,0.94243079,323.15625
mol1799,Clc1ccc(cc1)C(=O)C=1SC(=NN=Cc2ccc(F)cc2)N(N=1)c1ccccc1,151,16,0.5,1,8,3.6997249,9.5240717,2687,44,18,44,80.804527,1.8364666,14,5,0.10638298,18,47,4,7,0.14893617,25,0,17.016609,12.082904,10.079517,6.342093,0,436.89798,30,0,0,22,1,1,0,4,1,0,1,33,20.924074,14.518297,14.597357,9.1573982,0,0.37824166,6.044394,156,1.3086613,1.8278083,-1.8278083,0.12022828,0.15558662,6.7282863,83.160873,9.0208454,8.6756124,21.625143,0,0,120.00839,90.856468,9.4210396,18.842079,11.908636,13.566921,0,0.88039869,0.67189926,0.064689264,0.1196013,0.32810074,0.054912034,346.71359,264.60352,25.475557,47.1007,129.21075,21.625143,1.8279999,-1.827,1.8279999,-1.827,0.12035011,0.15544608,0.88039869,0.67189926,0.064689264,0.1196013,0.32810074,0.054912034,346.71359,264.60352,25.475557,47.1007,129.21075,21.625143,0.12035011,0.15544608,23.168043,11.227654,6.2925091,16.831213,8.0599718,4.4791121,4.5219698,58.8941,23.465899,11.872793,4,0,0,0,21,41.83004,0,0,0,305.0188,37.000309,0,5.6883998,3.0017917,7.5025969,17.214357,0,30.233366,49.989021,0,241.98302,0,89.085045,12.21465,23.862217,64.949135,3.0017917,6.37115,15.378372,229.36139,7.5025969,88.582542,57.389999,0.82444048,393.8143,529.93274,8.4329996,2.516679,-225.73329,-1572.8162,131.45599,-8.4060402,8.4060402,-1.03932,90.495308,21.905609,1.2358657,60.726002,0.042176876,-3.5547891,-1.0837822,6.5207314,0.40123543,2.3845732,59.490135,2.6513517,-226.36868,-1572.7281,74.884689,-8.7592497,8.7592497,-1.0183901,0.6289534,11438.541,5.1167631,2.5457308,-203.93192,-1531.0668,116.5062,-8.6356096,8.6356096,-1.17287,707.74872,303.35971,404.38901,624.09485,83.653854,554.54156,738.81873,101.0293,184.27716,0.4286263,0.5713737,0.88180292,0.11819711,0.78352886,1.0438998,421.34027,1.1430575,0.054227784,4.204915,2.9935329,0.97919267,382.21875
mol613,Cc1ccc2c(CCC3C2CCC2CCCCC23C)c1Cc1ccccc1,95,13,0.46153846,0.85714287,7,3.3838539,9.2221069,1740,52,12,61,60.419277,0.99047995,34,4,0.061538462,12,65,0,4,0.061538462,53,0,17.137465,17.137465,11.317933,11.317933,0,358.569,27,0,0,27,0,0,0,0,0,0,0,31,18.43251,18.43251,13.165651,13.165651,0,0.41972107,5.9541965,154,1.3315223,1.1954231,-1.1954231,0.051910054,0.051648214,115.16542,29.857702,0,0,0,0,0,90.69957,121.93463,0,0,0,0,0,1,0.59451938,0,0,0.40548065,0,357.65732,212.6342,0,0,145.02312,0,1.199,-1.1950001,1.199,-1.1950001,0.05170976,0.051882844,1,0.59451938,0,0,0.40548065,0,357.65732,212.6342,0,0,145.02312,0,0.05170976,0.051882844,18.992716,7.679584,3.3361549,15.812339,6.3460102,2.7415571,3.7164912,70.190964,37.169037,11.398191,0,0,0,0,27,0,0,0,0,329.42114,0,0,7.2220602,0,0,0,0,24.749468,37.736813,4.4107962,123.50229,132.07884,66.652031,11.4278,0,0,8.8215923,20.338671,0,293.31793,0,66.652031,0,0.63062477,357.65732,568.59326,10.4845,0.35095298,-170.2802,-1583.9287,-8.3650999,-8.93431,8.93431,0.46524,90.015709,9.871911,-0.40868688,65.902657,0.034396701,0.52117628,0.62500423,12.13301,0.053656943,1.4487282,66.311348,0.12369721,-170.58527,-1564.1824,32.908669,-9.1320105,9.1320105,0.11473,0.037499379,6298.21,4.1910439,0.34795833,-161.51901,-1563.6246,-2.96894,-9.0898895,9.0898895,0.32453999,630.46539,438.25461,192.21078,630.46539,0,525.46729,229.69188,246.04384,295.77542,0.69512874,0.30487126,1,0,0.83345938,0.36432114,414.70654,0.89656258,0.11374743,3.9406326,1.7919755,1.3290359,399.9375
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mol3529,ClCCN(CN1C(=S)SC(=Cc2ccccc2O)C1=O)CCCl,233,12,0.5,1,6,3.3720694,8.7521982,1267,33,6,39,75.527328,1.9365982,16,8,0.2,6,40,3,9,0.22499999,31,0,15.389451,8.9222851,9.2352409,3.6547005,1,391.34299,23,0,0,15,2,0,0,2,2,0,2,24,16.819626,9.957819,11.06208,4.7996597,0,0.43892586,5.5849624,112,1.9034975,1.7708565,-1.7708565,0.15036786,0.20286489,95.39299,60.184158,31.384512,0,10.324173,12.949531,0,24.509808,56.52533,59.163895,0,0,13.566921,7.7675405,0.88001102,0.4344998,0.057386357,0.11998898,0.5655002,0.062602617,327.16071,161.53349,21.334461,44.608166,210.23537,23.273705,1.768,-1.77,1.768,-1.77,0.15045249,0.20282486,0.88001102,0.4344998,0.057386357,0.11998898,0.5655002,0.062602617,327.16071,161.53349,21.334461,44.608166,210.23537,23.273705,0.15045249,0.20282486,19.326389,9.4746094,5.2349792,20.09411,9.8688784,5.4602981,8.622015,51.032688,26.669312,9.974947,4,0,0,1,15,44.951431,0,0,0,265.98904,32.059727,13.566921,2.8745,25.385227,11.507411,23.862217,93.256783,3.185575,1.5507339,0,70.572739,17.643185,160.95229,10.10008,23.862217,31.633854,0,9.9797373,0,70.572739,116.15875,155.70886,75.870003,0.88281518,371.76886,443.28983,3.3510001,4.3356638,-187.79042,-1250.9028,-12.95423,-8.89429,8.89429,-1.28645,46.337158,9.5375834,-0.17730074,35.074169,0.029526124,-1.9921575,0.58693129,3.7436731,0.39769569,-2.6347237,35.251469,5.2926154,-189.46075,-1244.6387,-32.21661,-9.3500204,9.3500204,-1.11615,0.68684757,7077.1636,4.252564,4.3314996,-170.84648,-1218.2472,-10.34533,-9.23701,9.23701,-1.77967,608.05719,324.19577,283.86142,537.14868,70.908508,573.1781,502.43472,40.334328,70.74337,0.53316659,0.46683344,0.88338512,0.11661487,0.94263846,0.8262952,377.49515,1.1552027,0.070093922,4.0359826,1.5638189,1.0685368,338.76562
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mol602,FC(F)(F)C(C(=O)NCCCC)C(F)(F)F,94,8,0.5,1,4,2.8392715,7.708415,449,21,0,27,50.818439,1.8821645,11,8,0.30769232,0,26,1,8,0.30769232,25,0,8.3747053,5.1986704,4.5147033,2.5731323,0,251.17,16,0,0,8,0,6,0,1,1,0,0,15,12.983128,5.276021,7.1033888,2.6177905,0,0.521222,4.9068904,74,4.5418787,1.7999803,-1.7999803,0.22755246,0.19734624,51.580799,4.2653861,0,8.6190128,12.949531,0,18.091003,8.701313,27.44899,0,71.451813,0,13.566921,0.13689101,0.79362571,0.55949908,0.063206062,0.20637426,0.44050092,0.1431682,172.06732,121.30593,13.703812,44.744347,95.50573,31.040535,1.801,-1.802,1.801,-1.802,0.2276513,0.19700333,0.79362571,0.55949908,0.063206062,0.20637426,0.44050092,0.1431682,172.06732,121.30593,13.703812,44.744347,95.50573,31.040535,0.2276513,0.19700333,16,6.0743804,5.7777777,14.040041,5.2806654,4.9876509,4.6337976,26.658724,20.861277,4.5064025,1,0,0,1,13,13.566921,0,0,5.6825762,173.07631,12.949531,0,2.6435001,18.01075,20.777815,23.862217,18.439579,4.4107962,0,0,0,37.736813,123.08669,4.3517699,23.862217,89.760681,37.940578,0,0,37.736813,23.698362,33.326015,29.1,1.0224755,216.81166,245.64891,2.2845199,4.7347383,-200.1972,-970.36737,-368.86102,-10.6607,10.6607,0.057470001,7.1279507,3.7579,-8.2181454,3.1347737,0.022754002,-4.0350637,-0.14250563,0.61555213,1.0223166,-0.26052365,11.352919,4.8185387,-198.90083,-961.01306,-339.60284,-11.07428,11.07428,-0.25514999,0.72810417,2367.6296,3.0702448,4.786798,-182.92558,-929.61401,-371.60703,-10.35805,10.35805,-0.28659999,410.1087,193.45303,216.65567,381.29071,28.817995,348.40891,390.41351,23.202635,42.004601,0.47171161,0.52828842,0.92973083,0.070269167,0.84955257,0.9519757,229.08044,1.3531044,0.070549138,3.0684891,1.169848,0.81502402,185.625
mol1910,Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc(Br)cc1,155.5,13,0.46153846,0.85714287,7,3.3878481,9.562767,2291,51,23,43,77.116173,1.7933993,13,5,0.10869565,23,46,1,5,0.10869565,22,0,19.238426,12.005553,11.806553,6.8034182,0,547.22296,30,0,2,22,0,0,0,1,4,0,1,33,21.302753,14.38854,14.375048,9.7491493,0,0.37824166,6.044394,162,1.5531098,2.3490891,-2.3490891,0.14356275,0.19846736,33.431301,55.45002,0,0,8.458519,19.342672,4.1846013,98.03923,141.41248,0,0,0,13.566921,37.918884,0.7973029,0.70649403,0.12502483,0.20269708,0.29350597,0.077672251,328.33304,290.9375,51.485802,83.471596,120.86711,31.985792,2.3469999,-2.349,2.3469999,-2.349,0.14358756,0.19838229,0.7973029,0.70649403,0.12502483,0.20269708,0.29350597,0.077672251,328.33304,290.9375,51.485802,83.471596,120.86711,31.985792,0.14358756,0.19838229,23.168043,9.8680553,5.0101776,20.197325,8.5601406,4.3308821,5.7630649,60.696308,26.141691,12.373292,4,0,0,0,21,56.468704,0,0,0,310.05081,36.03175,0,6.0770001,0,73.455894,6.8792672,0,29.804539,12.835588,0,244.106,0,91.908188,12.05553,81.768028,19.596598,3.1014678,5.9423227,14.744605,229.36139,5.6876111,98.787453,77.239998,0.98783123,411.80463,553.96405,5.994,4.1277423,-233.28235,-1751.4745,56.832802,-9.8748398,9.8748398,-1.31635,64.444962,10.102409,-4.6000986,45.545231,0.036201935,-12.070258,-0.73067385,4.5105834,0.43374184,4.9812078,50.145332,5.5577598,-234.40985,-1728.8912,147.72868,-9.8659897,9.8659897,-1.6263601,1.8600208,14806.496,5.201684,4.173141,-218.16689,-1710.8075,52.946541,-9.9375496,9.9375496,-1.28391,684.85315,262.41803,422.43515,600.34766,84.505493,615.89508,992.30017,160.01712,376.40506,0.38317412,0.61682588,0.87660784,0.12339213,0.89930969,1.4489239,432.65469,1.3625222,0.1271043,3.6764889,2.0686316,1.3107305,401.625
mol369,CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C,79.5,14,0.5,1,7,3.4886498,9.199544,1818,52,0,75,70.701241,0.94268316,48,10,0.12820514,0,78,0,10,0.12820514,78,0,19.233841,19.233841,12.859844,12.859844,0,372.681,27,0,0,27,0,0,0,0,0,0,0,30,19.233841,19.233841,12.859844,12.859844,0,0.41024774,5.9068904,152,1.4623539,1.2604175,-1.2604175,0.024505423,0.049717627,204.73853,0,0,0,0,0,0,69.610504,137.24495,0,0,0,0,0,1,0.50257164,0,0,0.49742839,0,411.59399,206.85545,0,0,204.73853,0,1.268,-1.261,1.268,-1.261,0.02444795,0.049960349,1,0.50257164,0,0,0.49742839,0,411.59399,206.85545,0,0,204.73853,0,0.02444795,0.049960349,20.280001,7.679584,3.4380164,20.280001,7.679584,3.4380164,5.7682209,79.526062,52.473934,11.640449,0,0,0,0,27,0,0,0,0,368.01245,0,0,8.4977999,0,0,0,0,30.875572,0,0,0,245.28928,166.63008,11.7687,0,0,30.875572,0,0,245.28928,0,166.63008,0,0.60314173,411.59399,617.89954,14.1623,0.069828361,-178.7317,-1839.1508,-94.070091,-10.01893,10.01893,3.3965001,113.92732,32.409786,-0.79113376,56.557407,0,1.8549685,0.70447022,13.687206,0.16739862,10.568453,57.348541,0.066045441,-179.27754,-1810.873,-16.231331,-11.01222,11.01222,2.85078,0.03193742,7224.1948,4.402771,0.11170049,-170.98413,-1827.8037,-86.32415,-10.22508,10.22508,3.1337399,667.02271,532.85986,134.16287,667.02271,0,675.66626,169.17938,398.69696,506.48691,0.79886311,0.20113689,1,0,1.0129584,0.25363362,461.55991,0.84616089,0.11632124,4.2336965,1.6357157,1.4439403,440.4375
mol2449,O=C1NC(C)=C(C(=O)OCCC)C(N1)c1ccccc1,176,10,0.5,1,5,3.0182409,8.3766756,787,30,6,38,59.004349,1.5527461,18,7,0.17948718,6,39,3,7,0.17948718,30,0,11.60306,9.378315,6.6348634,4.6951408,0,274.32001,20,0,0,15,0,0,0,2,3,0,0,21,14.53517,10.413849,9.630229,5.9342871,0,0.48464775,5.3923173,98,2.0605092,1.8931286,-1.8931286,0.16956018,0.17272869,40.822639,54.428883,0,17.238026,0,14.708499,17.440542,29.65753,80.022194,0,0,13.566921,13.566921,2.7775381,0.781654,0.49112079,0.10523665,0.21834601,0.50887924,0.11310937,222.16928,139.59111,29.911381,62.060421,144.6386,32.14904,1.8940001,-1.892,1.8940001,-1.892,0.16948257,0.17283298,0.781654,0.49112079,0.10523665,0.21834601,0.50887924,0.11310937,222.16928,139.59111,29.911381,62.060421,144.6386,32.14904,0.16948257,0.17283298,16.371881,7.8520408,4.25,12.546816,5.926527,3.1721435,3.717952,43.008274,24.829725,7.6774683,2,0,0,2,12,27.133842,0,0,11.365152,186.84297,41.352348,0,2.3631999,36.0215,12.57542,34.862103,20.926258,3.185575,5.9423227,0,88.215919,22.850374,90.514244,7.4911399,58.724319,0,36.0215,13.109866,0,107.08433,33.501678,66.652031,67.43,0.73244178,284.22971,374.52805,2.3380001,2.2549403,-153.66557,-1037.6832,-86.681068,-9.2724199,9.2724199,-0.13153,37.690018,7.6100979,-6.1455016,27.12822,0.0047828816,-2.9053311,0.29981214,2.7169616,0.67903775,-0.069855332,33.27372,2.3676717,-154.1053,-1027.9497,-88.312973,-9.47715,9.47715,-0.20378,0.5154292,2931.3379,3.2689195,2.427942,-141.39264,-1017.126,-96.268333,-9.1078196,9.1078196,-0.24281,515.49194,336.19373,179.29825,437.61032,77.881653,636.75092,339.23227,156.89548,297.51865,0.65218031,0.34781966,0.84891778,0.15108219,1.2352296,0.6580748,310.97232,0.99883252,0.15351923,2.7874963,2.2471225,1.0921837,274.64062
mol485,O=C1Cc2cc(OC)c(C)cc21,87.5,7,0.42857143,0.75,4,2.4511197,6.8609343,188,16,6,22,29.668934,1.3485879,10,3,0.13043478,6,23,1,3,0.13043478,16,0,7.1783037,6.3618073,3.928304,3.1118073,0,162.188,12,0,0,10,0,0,0,0,2,0,0,13,8.7151785,7.0080719,5.7195454,4.0268402,0,0.68129086,4.7004399,64,1.9827642,0.79619414,-0.79619414,0.21066813,0.436629,57.23444,29.78545,0,8.458519,0,0,0,47.674564,0,0,0,0,13.566921,2.503756,0.89906853,0.40035033,0.10093147,0.10093147,0.59964967,0,143.15297,63.745243,16.070677,16.070677,95.478409,0,0.79699999,-0.79699999,0.79699999,-0.79699999,0.21079047,0.4366374,0.89906853,0.40035033,0.10093147,0.10093147,0.59964967,0,143.15297,63.745243,16.070677,16.070677,95.478409,0,0.21079047,0.4366374,8.5917158,3.0470915,1.3313609,6.3585672,2.1864231,0.93219805,1.1585431,25.871929,13.80607,4.6446576,1,0,0,0,8,13.566921,0,0,0,119.11798,19.420795,0,1.74239,10.999887,5.6876111,0,0,33.418941,54.252274,0,35.286369,0,38.569443,4.57655,23.862217,10.999887,0,14.800153,0,54.154774,5.6876111,68.709885,26.299999,0.7223419,159.22365,224.53079,1.865,3.8237505,-89.182243,-444.89932,-9.5195503,-9.0670605,9.0670605,-0.30976,46.931389,24.309706,-0.37647563,21.841311,3.4518165e-05,-3.2627428,-2.5901017,3.7671607,0.014625933,-0.3967202,22.217787,3.6171336,-89.46096,-442.73688,-31.26358,-9.0770597,9.0770597,-0.44865,0.6456157,1051.7593,2.54653,3.4726813,-83.459099,-435.93054,-23.93931,-9.1607599,9.1607599,-0.34614,361.54184,257.72931,103.81253,321.66907,39.872768,205.41026,82.738586,153.91678,122.67167,0.71286166,0.28713837,0.88971466,0.11028535,0.5681507,0.22884928,188.15984,0.95871729,0.042503048,2.2723343,1.7808408,0.46847054,169.17188
mol4082,O=C1N=C(N=C=2C=CC=CC1=2)C(C#N)=Cc1cccc(O)c1,294.5,11,0.45454547,0.83333331,6,3.2465553,8.62708,1069,34,6,32,50.538963,1.5793426,10,4,0.11764706,6,34,7,5,0.14705883,20,1,11.393255,9.1961527,6.5218325,4.9760675,0,288.28598,22,0,0,17,0,0,0,3,2,0,0,24,15.526733,11.112519,10.669035,7.1742344,0,0.46637034,5.5849624,114,1.5883465,1.6306679,-1.6306679,0.17653269,0.22065437,0,51.264072,20.299505,11.190562,10.324173,12.949531,0,63.483059,55.719166,0,29.107641,0,13.566921,7.7675405,0.838184,0.61538428,0.077390693,0.16181599,0.38461569,0.084425293,231.06401,169.64433,21.334461,44.608166,106.02785,23.273705,1.6289999,-1.631,1.6289999,-1.631,0.17679559,0.22072348,0.838184,0.61538428,0.077390693,0.16181599,0.38461569,0.084425293,231.06401,169.64433,21.334461,44.608166,106.02785,23.273705,0.17679559,0.22072348,16.84375,7.7134986,4.1103301,10.565467,4.7191777,2.4694076,2.2663782,41.491928,15.19007,8.1815062,5,0,0,1,13,42.674564,0,0,0,169.20158,39.298164,13.566921,2.4531839,25.385227,9.1182299,23.862217,47.661102,3.185575,39.942207,0,141.14548,17.643185,5.2434282,8.3366804,23.862217,90.01564,0,31.401899,0,141.14548,26.761414,0,85.809998,0.76115406,275.67218,378.74854,3.5380001,8.352788,-154.86328,-960.09076,102.60697,-9.3280802,9.1816902,-6.2765498,105.06492,8.6990938,-0.7841897,48.624348,0.0037700946,-6.4464374,-0.36165103,41.360806,38.159832,6.7385554,49.408539,8.1883059,-155.08968,-956.2074,68.77182,-9.1119699,9.0666504,-6.1315999,1.0430535,4476.377,3.9405019,7.9852157,-140.41628,-937.43347,81.136993,-9.3530397,9.1957197,-6.2803402,520.16345,253.47047,266.69299,421.68774,98.475746,412.90338,434.97629,13.222537,22.072899,0.48729002,0.51270998,0.81068307,0.18931691,0.79379547,0.83622998,294.35559,1.0881283,0.040899433,3.991154,1.5102726,0.80715531,264.9375
mol1070,BrC1(Br)C(=O)NN(c2ccccc2)C1=O,118.5,7,0.42857143,0.75,4,2.6259718,7.5274262,341,24,6,21,42.199566,2.0095031,6,1,0.045454547,6,22,2,1,0.045454547,14,0,10.578383,4.8867512,5.7037134,2.4106836,1,333.96698,15,0,2,9,0,0,0,2,2,0,0,16,11.052042,5.7675848,7.0317106,3.3938468,0,0.59002918,5,80,2.0589705,1.3686259,-1.3686259,0.20678149,0.19614713,0,28.026482,0,8.6190128,0,25.899061,0,24.509808,124.01441,0,0,0,31.009195,0,0.76491767,0.74163467,0.12809591,0.23508234,0.25836533,0.10698645,185.16971,179.53342,31.009195,56.908257,62.544556,25.899061,1.369,-1.368,1.369,-1.368,0.20672023,0.19590643,0.76491767,0.74163467,0.12809591,0.23508234,0.25836533,0.10698645,185.16971,179.53342,31.009195,56.908257,62.544556,25.899061,0.20672023,0.19590643,11.484375,4.1076388,1.96875,11.920063,4.2753434,2.0537658,3.3974907,29.744759,12.375242,6.161078,2,0,0,1,8,27.133842,0,0,9.4210396,166.29218,32.598614,0,1.5505,20.89002,10.517568,47.724434,0,0,0,0,88.215919,0,94.664932,6.2655702,47.724434,0,20.89002,0,2.7567475,88.215919,10.517568,91.908188,49.41,1.1843972,242.07797,281.97211,2.5583601,2.77895,-129.80591,-649.63977,36.01347,-9.2419701,9.2419701,-1.07449,42.741852,12.642319,2.2258291,23.818493,9.6244439e-05,-4.0867896,-1.0336497,2.7086985,0.25840211,4.6058965,21.592665,2.3463578,-129.54646,-649.4964,9.5556097,-9.2034302,9.2034302,-1.39987,0.3698397,2858.666,2.9257009,2.3962157,-120.3746,-635.43817,4.5942202,-9.2356195,9.2356195,-1.59843,424.66995,121.65723,303.0127,356.12918,68.540756,166.54875,414.52136,181.35547,247.97263,0.28647479,0.71352518,0.8386023,0.16139771,0.39218399,0.97610247,234.5078,1.5552564,0.036104981,2.6400323,1.4368199,0.50164074,214.73438
mol3660,Oc1cccc(c1)C=C(C#N)c1[nH0]c2ccccc2[nH0]1C,241,10,0.5,1,5,3.1593649,8.495079,928,32,15,34,50.626263,1.4890078,13,5,0.1388889,16,36,1,6,0.16666667,18,1,11.485006,9.6961527,6.5149221,4.7260675,0,275.311,21,0,0,17,0,0,0,3,1,0,0,23,14.819627,11.53517,10.185872,6.8409014,0,0.48250595,5.523562,110,1.6087384,1.5177646,-1.5177646,0.14318003,0.23706838,36.034847,62.454636,20.299505,11.190562,10.324173,0,0,63.483059,49.019615,0,17.742489,5.6825762,0,7.7675405,0.91628742,0.50597107,0.047359731,0.083712578,0.49402893,0.036352847,260.2247,143.69528,13.450116,23.774288,140.30373,10.324173,1.52,-1.5190001,1.52,-1.5190001,0.14276315,0.23699802,0.91628742,0.50597107,0.047359731,0.083712578,0.49402893,0.036352847,260.2247,143.69528,13.450116,23.774288,140.30373,10.324173,0.14276315,0.23699802,15.879017,7.0507812,3.5045972,10.230611,4.4322309,2.1614649,2.1592584,42.690308,18.171692,8.2180548,3,0,0,1,13,23.425066,0,0,0,200.8925,33.048183,13.566921,3.7022841,25.385227,18.684622,0,47.661102,5.513495,0,0,148.61932,17.643185,38.140617,8.2585802,0,75.129204,0,27.358669,7.4738488,141.14548,17.643185,32.897186,61.84,0.71869659,283.99899,383.06985,3.451,3.55653,-142.81676,-919.59479,104.56511,-8.94275,8.94275,-0.75348002,55.046917,5.0156622,0.55279475,38.103275,0.038246363,-3.8081019,0.012747574,3.4328763,0.16809113,8.4441109,37.55048,3.6184433,-143.03593,-914.87195,69.04747,-8.8849802,8.8849802,-0.62479001,0.55523616,4186.5195,3.8995526,3.4325161,-129.75504,-897.32324,79.472816,-8.9261999,8.9261999,-0.84301001,518.44775,298.92987,219.51791,457.09024,61.357525,454.37338,333.44769,79.411949,120.92568,0.57658625,0.42341375,0.88165146,0.11834852,0.87641114,0.64316547,301.79498,0.98877126,0.024558252,3.928179,1.6424984,0.61558777,278.4375
mol137,O=C1CCCCC1c1ccccc1,57.200001,7,0.42857143,0.75,4,2.5574133,7.0980163,240,17,6,27,32.059444,1.1873868,14,1,0.035714287,6,28,1,1,0.035714287,21,0,7.7007771,7.2925286,4.9539595,4.7498355,0,174.243,13,0,0,12,0,0,0,0,1,0,0,14,9.0960121,8.0960121,6.3770099,5.7996597,0,0.64772749,4.8073549,64,1.9017943,0.77195489,-0.77195489,0.18224192,0.38443643,47.089787,21.326929,8.458519,0,0,0,0,19.611166,69.97583,0,0,0,13.566921,0,0.92464042,0.57298452,0.075359575,0.075359575,0.42701548,0,166.46223,103.15392,13.566921,13.566921,76.875237,0,0.77499998,-0.77100003,0.77499998,-0.77100003,0.18193549,0.385214,0.92464042,0.57298452,0.075359575,0.075359575,0.42701548,0,166.46223,103.15392,13.566921,13.566921,76.875237,0,0.18193549,0.385214,9.5510206,4.4814816,2.2684309,7.2521281,3.3166602,1.6424671,1.8502188,31.257101,16.262897,5.4226389,1,0,0,0,11,13.566921,0,0,0,146.69353,8.458519,0,2.9133,0,5.6876111,23.862217,0,3.185575,0,4.4107962,88.215919,75.473625,0,5.2658,23.862217,0,0,7.5963712,0,163.68954,5.6876111,0,17.07,0.66320741,180.02916,262.72775,2.6400001,2.8338265,-88.8936,-510.35577,-31.44599,-9.4175301,9.4175301,0.47762001,24.656656,2.2977455,0.64953661,24.009174,0.20813295,-1.0633109,0.14617686,2.7350795,0.075401105,-4.7396522,23.359636,2.368866,-89.104675,-505.87988,-25.51466,-9.3239603,9.3239603,0.21471,0.56044704,1231.7776,2.6588173,2.6781547,-83.758423,-500.8902,-28.933649,-9.54842,9.54842,0.31525001,384.10358,258.78912,125.31445,355.69836,28.405201,200.56157,96.617439,133.47469,103.94414,0.67374831,0.32625172,0.92604804,0.07395193,0.52215493,0.25154006,210.20468,0.92813581,0.15708646,2.6466727,1.1424401,1.0489858,187.73438
mol3574,[S+2]([O-])([O-])(Nc1ccccc1)c1cccc(c1)C(=O)O,236,10,0.5,1,5,3.1022577,8.1980724,720,27,12,30,53.047253,1.7682418,11,5,0.16129032,12,31,1,5,0.16129032,18,0,10.592855,7.1961522,6.8845267,3.9820509,0,277.29999,19,0,0,13,0,0,0,1,4,0,1,20,13.880469,8.6733618,8.9880009,5.7828231,0,0.5023343,5.321928,96,1.9053856,1.6283391,-1.6283391,0.17905712,0.20111676,22.360512,61.470932,0,0,10.324173,18.893101,0,18.954454,73.529427,0,2.5295215,32.016521,13.566921,7.7675405,0.68414646,0.56754762,0.20408688,0.31585357,0.43245238,0.11176667,178.84485,148.36438,53.350983,82.56826,113.04871,29.217274,1.631,-1.627,1.631,-1.627,0.17903127,0.20098341,0.68414646,0.56754762,0.20408688,0.31585357,0.43245238,0.11176667,178.84485,148.36438,53.350983,82.56826,113.04871,29.217274,0.17903127,0.20098341,15.39,6.6352043,4.2314048,12.210832,5.1917138,3.274972,3.3365865,37.422722,20.119276,7.2176156,4,0,0,3,11,32.016521,0,0,8.0752068,148.66959,31.513659,27.133842,2.1856,0,72.322151,6.6407428,25.385227,27.047791,1.5507339,0,158.78867,0,2.7567475,7.0651798,72.033905,0,26.935961,3.185575,19.161745,158.78867,7.7454643,6.6407428,83.470001,0.83295041,261.41309,332.91296,2.369,5.7647576,-151.67581,-893.27802,-90.728668,-9.3063498,9.3063498,-1.34639,45.092739,6.9068961,-4.5227284,30.606531,0.080423392,-10.617503,0.094821729,2.4129708,0.68909395,4.9910965,35.129261,6.2092009,-153.28647,-883.2027,44.940311,-9.1473303,9.1473303,-2.0454299,1.4585105,3577.1243,3.591634,5.7605615,-140.14009,-864.04492,-96.527023,-9.0913095,9.0913095,-1.37825,475.62149,240.74104,234.88045,324.55408,151.06743,392.64865,382.15048,5.8605962,10.498155,0.50616097,0.49383903,0.68237889,0.31762111,0.82554859,0.8034761,273.91498,1.1654321,0.067471199,3.6654406,1.3232311,0.95210624,237.9375
mol616,O=C(C)C(=CN)Cc1ccccc1,95,7,0.42857143,0.75,4,2.6887708,7.0866213,262,15,6,26,36.051968,1.3866142,13,5,0.1923077,6,26,2,6,0.23076923,18,0,7.6568069,6.6712084,4.193923,3.6564655,0,175.231,13,0,0,11,0,0,0,1,1,0,0,13,9.681798,7.6817985,6.236382,4.9519253,0,0.6193822,4.7004399,58,2.2947581,0.96428829,-0.96428829,0.16322403,0.31939691,32.236782,25.592316,17.238026,8.458519,0,0,0,37.702133,61.274521,0,0,0,13.566921,6.6511192,0.90026635,0.58797598,0.099733658,0.099733658,0.41202399,0,182.5023,119.19469,20.21804,20.21804,83.525642,0,0.963,-0.96399999,0.963,-0.96399999,0.16303219,0.31950209,0.90026635,0.58797598,0.099733658,0.099733658,0.41202399,0,182.5023,119.19469,20.21804,20.21804,83.525642,0,0.16303219,0.31950209,11.076923,5.671875,3.7037036,7.8401842,3.88572,2.4674478,2.3434429,29.930309,14.509691,5.4294348,1,0,0,1,10,13.566921,0,0,17.742489,148.976,8.458519,0,1.66067,32.897186,5.6876111,23.862217,0,3.185575,22.05398,0,105.43027,0,33.326015,5.3097401,23.862217,0,0,6.37115,32.897186,124.29868,5.6876111,33.326015,43.09,0.67147493,202.72034,260.96429,1.279,2.8712132,-91.692352,-505.92896,-11.0359,-8.6083298,8.6083298,0.51445001,32.918083,5.8334017,0.35288635,23.577593,0.025761627,-1.5065482,0.4026053,2.1320686,1.3444825,0.9466542,23.224707,2.1180825,-91.89389,-500.35358,-0.87052,-9.1981897,9.1981897,0.16745999,0.58419579,1270.7599,2.6929376,2.1434855,-84.957832,-494.45474,-8.5943403,-8.8221502,8.8221502,0.16212,388.83374,238.09389,150.73985,352.44846,36.385273,229.28442,145.31322,87.354042,83.971207,0.61232829,0.38767174,0.90642458,0.093575396,0.58967215,0.37371555,218.1763,0.92098087,0.16770643,2.4481313,1.5106497,1.0025582,190.26562
mol1449,O=C(O)CC=C(c1ccc(OC)cc1)C(C)(C)C(=O)O,137,10,0.5,1,5,3.0817642,8.3700285,815,30,6,38,54.149597,1.4249893,18,11,0.28947368,6,38,3,12,0.31578946,29,0,11.71303,9.5938578,6.0896783,4.6218438,0,278.30399,20,0,0,15,0,0,0,0,5,0,0,20,15.336499,10.629392,9.2849293,5.8601732,0,0.4689956,5.321928,96,2.7345774,1.9172702,-1.9172702,0.14064224,0.18146212,59.120747,51.282921,0,0,20.648346,29.416998,0,66.422241,36.764713,0,0,0,27.133842,18.038837,0.69161534,0.48039466,0.14627102,0.30838469,0.51960534,0.16211367,213.59062,148.35963,45.17268,95.238022,160.46901,50.065342,1.914,-1.919,1.914,-1.919,0.14106584,0.18134445,0.69161534,0.48039466,0.14627102,0.30838469,0.51960534,0.16211367,213.59062,148.35963,45.17268,95.238022,160.46901,50.065342,0.14106584,0.18134445,18.049999,7.8520408,5.0578513,13.832865,5.926527,3.7751129,4.0990424,42.412273,23.509726,7.4695745,4,0,0,4,12,0,0,0,0,193.74338,40.379272,54.267685,2.6640999,10.999887,15.490929,47.724434,50.770454,3.185575,35.383869,0,91.401497,18.868406,71.895454,7.4640598,47.724434,10.999887,50.770454,8.4290028,3.185575,107.08433,15.490929,102.0359,83.830002,0.74633479,308.82864,372.89432,3.158,3.784991,-163.49936,-1065.0826,-179.57375,-9.17031,9.17031,-0.034880001,58.132591,13.965878,-1.6732223,36.749233,0.031006524,-7.5747709,0.70830452,6.4247031,0.56603521,0.25346676,38.422455,3.776654,-164.04385,-1051.1804,-162.55464,-9.0679302,9.0679302,-0.20087001,0.7637794,3354.1853,3.471633,3.7547481,-152.78497,-1048.1016,-186.64003,-9.2793999,9.2793999,-0.11562,490.27411,309.55957,180.71452,327.45773,162.81638,592.49707,346.79117,128.84506,245.70587,0.63140106,0.36859897,0.66790748,0.33209252,1.2085016,0.70734137,304.18881,1.0227652,0.14904675,3.1377385,1.5713291,1.2113733,272.10938
mol2678,O=[N+]([O-])c1ccc(C=Cc2ccccc2C=O)c([N+](=O)[O-])c1,186,11,0.45454547,0.83333331,6,3.306174,8.6236105,1116,33,12,32,54.567719,1.7052412,10,5,0.15151516,12,33,4,6,0.18181819,17,0,11.209171,8.2735023,6.1779556,4.7647429,1,298.254,22,0,0,15,0,0,0,2,5,0,0,23,16.11252,9.957819,10.524076,6.8409014,0,0.4530769,5.523562,108,1.8823441,1.7133245,-1.7133245,0.16612656,0.17257704,14.463444,60.907986,4.2653861,18.504883,0,13.399102,0,26.718348,61.274521,0,0,0,81.429016,0,0.66248858,0.60300493,0.28982148,0.33751145,0.39699507,0.047689971,186.13457,169.42189,81.429016,94.828117,111.5408,13.399102,1.7130001,-1.7130001,1.7130001,-1.7130001,0.16637479,0.17279626,0.66248858,0.60300493,0.28982148,0.33751145,0.39699507,0.047689971,186.13457,169.42189,81.429016,94.828117,111.5408,13.399102,0.16637479,0.17279626,18.340265,8.7408953,4.9967127,12.022322,5.602797,3.1509585,3.0617559,39.277931,14.40207,7.7617836,1,0,0,0,15,13.566921,0,0,0,179.01662,81.2612,0,3.4858999,0,14.171232,20.14522,101.87002,33.418941,0,0,123.50229,35.286369,5.513495,8.0508299,38.033447,0,101.87002,9.5567245,5.513495,123.50229,35.286369,20.14522,108.71,0.82799447,280.96268,360.21255,4.3400002,3.4371707,-176.31339,-1058.0753,48.049519,-10.03989,10.03989,-1.97578,68.374977,7.8771896,-6.9721532,40.988941,0.032682061,-6.8283682,2.0028455,3.9933295,0.42478338,13.479993,47.961094,3.743331,-176.68617,-1050.006,69.630539,-9.9425201,9.9425201,-2.06796,0.68798959,4820.9956,4.0204554,3.5083439,-161.17186,-1033.0223,19.889259,-10.11646,10.11646,-2.0053101,499.28055,229.62723,269.65332,308.93686,190.3437,393.35144,461.91614,40.026093,68.564697,0.45991623,0.54008377,0.61876404,0.38123596,0.78783649,0.92516351,296.33008,1.1221784,0.014062271,3.596854,1.7288686,0.42653093,265.78125
mol3724,O=[N+]([O-])c1cc([N+](=O)[O-])c(NC(=O)C)cc1NC(=O)C,247.5,8,0.5,1,4,2.9195728,8.3896723,783,29,6,30,57.258381,1.9086127,10,8,0.26666668,6,30,4,8,0.26666668,20,0,10.498617,6.1547008,5.240459,2.6547005,0,282.21201,20,0,0,10,0,0,0,4,6,0,0,20,15.447229,6.878315,9.2181215,3.4543605,0,0.4689956,5.321928,96,2.8681252,2.2229669,-2.2229669,0.13530608,0.14438412,63.087669,28.841743,13.399102,17.238026,25.899061,0,13.399102,12.254904,0,0,0,0,94.995941,0.27378201,0.50047064,0.39914209,0.35365069,0.49952936,0.60085791,0.1458787,134.82144,107.52463,95.269722,134.56789,161.8647,39.298164,2.221,-2.2219999,2.221,-2.2219999,0.13552454,0.14446445,0.50047064,0.39914209,0.35365069,0.49952936,0.60085791,0.1458787,134.82144,107.52463,95.269722,134.56789,161.8647,39.298164,0.13552454,0.14446445,18.049999,7.8520408,5.3789062,12.870317,5.4900208,3.7070401,3.5329154,33.479931,16.680071,6.3818526,2,0,0,2,6,27.133842,0,0,11.365152,98.48996,120.55936,0,1.4198,0,60.7103,47.724434,101.87002,0,0,0,35.286369,0,77.679024,6.8358202,61.895664,0,101.87002,0,47.048492,35.286369,10.517568,66.652031,149.84,0.91235489,269.38934,309.32263,0.428,8.598629,-180.46382,-1068.7107,-33.492859,-10.24095,10.24095,-1.82449,74.105446,21.591461,-10.845192,29.905148,0.6614998,-14.710718,2.2122245,3.549757,2.4959862,16.185354,40.75034,6.3316274,-180.99971,-1060.5594,-14.38634,-10.70258,10.70258,-1.95601,1.6568301,3161.2485,3.3468912,8.2908974,-162.37303,-1037.5702,-71.015823,-10.00979,10.00979,-1.88565,458.82001,251.40865,207.41136,224.92876,233.89125,558.3786,460.86807,43.99728,97.510544,0.5479461,0.45205387,0.49023309,0.50976688,1.2169883,1.0044637,264.69638,1.2229377,0.035633102,2.80617,2.0675581,0.52971321,230.76562
mol3309,Clc1cc(Cl)c(NC(=O)C(C(F)(F)F)C(F)(F)F)c(Cl)c1,219,9,0.44444445,0.80000001,5,3.0038354,8.5176096,890,33,6,25,54.612461,2.1844985,4,5,0.2,6,25,1,5,0.2,18,0,11.809766,5.2320509,6.0595837,2.520726,0,374.495,21,0,0,10,3,6,0,1,1,0,0,21,16.585423,5.878315,9.3362408,3.2103434,0,0.45371634,5.3923173,108,2.8530109,1.904151,-1.904151,0.21510988,0.1696558,4.5197463,28.535202,0,8.6190128,12.949531,0,18.091003,24.509808,88.745842,0,71.451813,0,13.566921,0.13689101,0.83496833,0.73180526,0.050544113,0.1650317,0.26819471,0.11448759,226.38142,198.41127,13.703812,44.744347,72.714493,31.040535,1.906,-1.906,1.906,-1.906,0.21511018,0.16946484,0.83496833,0.73180526,0.050544113,0.1650317,0.26819471,0.11448759,226.38142,198.41127,13.703812,44.744347,72.714493,31.040535,0.21511018,0.16946484,19.047619,6.6299357,5,18.864614,6.5629497,4.9475856,5.8955956,32.05117,14.468828,6.4742665,1,0,0,1,17,13.566921,0,0,5.6825762,225.67343,19.649082,0,5.4050002,0,38.788567,23.862217,0,4.4107962,0,0,45.788189,0,209.96336,6.6721702,23.862217,89.760681,19.929829,0,31.269318,35.286369,5.2587838,117.44593,29.1,1.2050401,271.12576,310.77386,4.3875198,3.6844506,-255.68315,-1330.8314,-329.90482,-9.7877703,9.7877703,-0.90548998,45.63456,7.369411,-9.036478,18.915737,0.48413327,-6.2882085,0.55921978,2.1349027,1.1779712,16.171158,27.952215,3.9176142,-251.73181,-1313.0547,-305.48206,-10.26024,10.26024,-1.35346,0.71289414,4746.5732,3.5601399,3.8621135,-229.66533,-1280.1335,-338.06177,-9.3984404,9.3984404,-0.91959,464.36044,84.233223,380.12723,437.27261,27.087851,160.54852,724.52252,295.89401,563.974,0.1813962,0.81860381,0.94166631,0.058333673,0.34574115,1.5602589,273.41318,1.5683601,0.085619129,2.9934242,1.3098465,0.87589824,238.78125
mol3873,OCCc1cccc(c1)CCN,264,8,0.5,1,4,2.7096725,6.8340416,215,13,6,27,36.559322,1.354049,15,6,0.22222222,6,27,0,6,0.22222222,21,0,7.1623921,6.1378284,4.2529502,3.5284741,0,165.23599,12,0,0,10,0,0,0,1,1,0,0,12,8.8115549,6.8115549,5.8637033,4.4494896,0,0.65002245,4.5849624,52,2.2254112,1.0713476,-1.0713476,0.1954625,0.36840081,40.54361,25.592316,17.238026,0,10.324173,0,0,35.012032,49.019615,0,0,0,0,14.418659,0.8712306,0.51236594,0.075039178,0.12876937,0.48763409,0.053730194,167.40559,98.45031,14.418659,24.742832,93.69812,10.324173,1.071,-1.071,1.071,-1.071,0.19514473,0.3688142,0.8712306,0.51236594,0.075039178,0.12876937,0.48763409,0.053730194,167.40559,98.45031,14.418659,24.742832,93.69812,10.324173,0.19514473,0.3688142,10.083333,5.6122451,3.515625,8.1382713,4.4325809,2.7295666,3.0061288,29.503895,15.738105,5.0800915,2,0,0,2,10,0,0,0,0,141.62602,0,31.30941,0.72254002,58.282413,0,0,39.365837,6.37115,37.736813,0,70.572739,0,0,4.9990201,0,25.385227,0,6.37115,32.897186,108.30955,39.365837,0,46.25,0.66152555,192.14842,249.78023,0.85299999,2.7838335,-87.381401,-460.70151,-45.663921,-9.3710403,9.3710403,0.3766,23.100281,3.9135487,1.4320084,23.911215,0.0076542147,-1.0803319,0.13082603,2.5589428,2.6556234,-7.421905,22.479206,2.7893715,-87.638817,-457.40302,-34.429562,-9.3651304,9.3651304,0.080799997,0.406495,1673.4766,3.18242,2.583869,-81.192307,-450.92859,-34.879398,-9.4563599,9.4563599,0.27263001,394.36047,275.9444,118.41608,327.10339,67.257095,295.53647,126.82362,157.52832,168.71283,0.69972628,0.30027372,0.82945275,0.17054725,0.74940687,0.32159314,216.42374,0.86652768,0.027738919,3.1772149,1.3293813,0.52916527,190.6875
mol3923,Brc1cccc2c(cccc12)C=CC(=O)O,269.5,8,0.5,1,4,2.8490703,7.6998043,437,23,10,25,37.461365,1.4984546,9,3,0.11538462,11,26,2,4,0.15384616,13,0,9.9382248,7.1188021,5.5584288,4.1487174,0,277.117,16,0,1,13,0,0,0,0,2,0,0,17,11.543606,8.5436058,7.6815405,5.9494896,0,0.56510133,5.0874629,80,1.9353709,1.0443553,-1.0443553,0.27196282,0.31400144,14.507112,34.123089,0,0,10.324173,14.708499,0,74.760277,61.274521,0,0,0,13.566921,7.7675405,0.79930437,0.68115747,0.092344128,0.2006956,0.31884253,0.10835148,184.66499,157.36926,21.334461,46.367134,73.662872,25.032671,1.045,-1.044,1.045,-1.044,0.27177033,0.31417623,0.79930437,0.68115747,0.092344128,0.2006956,0.31884253,0.10835148,184.66499,157.36926,21.334461,46.367134,73.662872,25.032671,0.27177033,0.31417623,12.456747,5.5576558,3.0297265,10.002202,4.3918824,2.3656163,2.7455308,33.535137,12.086863,6.6933599,2,0,0,2,13,0,0,0,0,178.97063,14.708499,27.133842,3.7734001,0,7.7454643,23.862217,25.385227,3.185575,0,0,131.70332,17.643185,45.954094,6.90418,23.862217,0,25.385227,3.185575,8.2010336,123.50229,25.388649,45.954094,37.299999,0.90277416,231.03214,306.96161,4.243,3.9349964,-120.62148,-635.51367,-21.311029,-9.03549,9.03549,-1.34524,53.338978,5.4644294,-0.96423757,39.638477,6.2520667e-05,-4.7642312,0.66018671,6.0675902,3.2261221,1.5082316,40.602715,3.6000919,-120.55827,-632.57843,-24.679529,-9.0041704,9.0041704,-1.08058,0.49047768,3647.8652,3.6281717,3.8600667,-113.56632,-625.27576,-24.01008,-9.1147604,9.1147604,-1.37543,438.00458,170.2749,267.72971,332.69293,105.31165,177.93727,279.5098,97.454796,101.57253,0.38875139,0.61124861,0.75956494,0.24043505,0.4062452,0.63814354,240.21358,1.2074815,3.6199181e-06,2.9004653,1.7887998,0.005518449,229.5
mol2554,O=C(O)c1[nH0][nH0](c2ccccc2)c(O)[nH0]1,180,8,0.5,1,4,2.7763896,7.5107732,363,20,11,22,40.416912,1.8371323,7,4,0.17391305,11,23,1,4,0.17391305,11,0,7.5310678,4.8867512,4.1300554,2.1606836,0,205.17299,15,0,0,9,0,0,0,3,3,0,0,16,10.836499,5.8449349,7.1815405,3.1498299,0,0.59002918,5,76,1.932392,1.6723511,-1.6723511,0.1976546,0.19680844,0,28.026482,0,0,31.838907,17.440542,14.708499,24.509808,36.764713,9.4210396,5.6825762,0,13.566921,15.535081,0.52864552,0.53409135,0.14735596,0.47135448,0.46590868,0.32399854,104.40462,105.48013,29.102001,93.089951,92.014435,63.987949,1.673,-1.673,1.673,-1.673,0.19784817,0.19665273,0.52864552,0.53409135,0.14735596,0.47135448,0.46590868,0.32399854,104.40462,105.48013,29.102001,93.089951,92.014435,63.987949,0.19784817,0.19665273,11.484375,4.8884296,2.5714285,7.5829525,3.1209056,1.596586,1.5777121,26.213551,11.910449,5.1722379,5,0,0,3,5,15.103616,0,0,0,79.042473,50.039154,40.700764,0.67110002,25.385227,42.970573,0,25.385227,26.190136,0,0,90.972672,0,4.3857732,4.9983101,23.862217,60.610332,25.385227,6.7136936,2.7567475,88.215919,7.7454643,0,88.239998,0.8461464,197.49457,242.47931,0.19599999,6.4898686,-122.62373,-621.80286,-4.1866498,-9.5934801,9.5934801,-0.82762003,30.853348,5.3689294,-1.2365689,22.363811,0.00020227616,-6.2413549,0.83753556,2.281245,1.6106526,0.0016249189,23.60038,6.3663754,-123.00989,-621.9635,-59.309158,-9.51122,9.51122,-0.82217002,0.50269198,1823.2203,2.9809828,6.7509584,-110.16653,-602.68176,-48.415401,-9.7470198,9.7470198,-1.0227,381.56732,198.3887,183.17862,206.16359,175.40375,331.9043,306.45782,15.210083,25.446468,0.51993108,0.48006895,0.54030722,0.45969278,0.86984468,0.80315536,201.84845,1.131014,7.1552058e-06,2.8837836,1.5278828,0.0077138953,181.40625
mol2326,O=C1Nc2c(C)cccc2C(O)=C1C=C1C(=O)N(N=C1C)c1ccccc1,171,13,0.46153846,0.85714287,7,3.4431598,9.2196598,1817,48,12,44,68.979683,1.5677201,17,5,0.10638298,12,47,5,6,0.12765957,30,0,14.85429,12.196153,8.484726,6.4820509,0,359.38498,27,0,0,21,0,0,0,3,3,0,0,30,19.129028,14.137464,12.969234,8.9375238,0,0.41024774,5.9068904,148,1.4327102,2.1136515,-2.1136515,0.13285263,0.16957109,27.800856,71.362724,0,8.6190128,10.324173,25.899061,0,76.468605,73.529427,0,9.4210396,0,27.133842,7.9044313,0.78945565,0.5745303,0.10352167,0.21054435,0.42546973,0.10702267,267.20166,194.45734,35.038273,71.261505,144.00583,36.223236,2.1129999,-2.1140001,2.1129999,-2.1140001,0.13298628,0.16934721,0.78945565,0.5745303,0.10352167,0.21054435,0.42546973,0.10702267,267.20166,194.45734,35.038273,71.261505,144.00583,36.223236,0.13298628,0.16934721,20.280001,8.3935947,3.8959417,13.836246,5.6348677,2.5841334,2.8876081,54.00148,23.140518,10.096987,4,0,0,2,15,36.554882,0,0,5.6825762,209.92751,54.456234,13.566921,3.56532,3.0017917,31.285065,47.724434,25.385227,6.37115,23.034157,0,164.03209,0,72.165527,10.44775,47.724434,16.663008,28.387018,12.7423,28.767673,158.78867,13.274315,66.652031,82,0.75213379,338.46317,477.82059,3.3970001,7.1043911,-195.20027,-1445.0493,33.010849,-8.2787399,8.2787399,-1.07046,95.632866,26.093306,-2.1730154,51.49295,0.064753495,-6.8713336,0.78386968,5.3221993,1.9372678,11.875791,53.665966,6.7709026,-195.62971,-1435.218,-14.77834,-8.5160103,8.5160103,-1.13327,0.66366565,6265.3096,4.1753349,6.8967185,-178.47525,-1415.1171,-7.5952201,-8.4145498,8.4145498,-1.1722701,605.90625,353.97522,251.93102,508.19769,97.708542,747.94965,532.58215,102.0442,215.36748,0.58420789,0.41579208,0.83873981,0.16126016,1.2344313,0.87898445,367.58002,1.0648444,0.078827068,4.1208,2.1265244,1.1569624,337.5
mol3515,Brc1ccc([N+](=O)[O-])c2c(cccc12)C=Nc1ccccc1,232,10,0.5,1,5,3.1802289,8.6347933,1046,35,16,33,54.924389,1.6643754,11,3,0.085714288,17,35,2,4,0.11428571,16,0,13.025738,9.350853,7.4066005,5.3540592,0,355.19098,22,0,1,17,0,0,0,2,2,0,0,24,15.526733,11.242276,10.664703,7.6910715,0,0.46637034,5.5849624,114,1.6367955,1.2813482,-1.2813482,0.21806817,0.20159519,35.670105,59.85537,0,0,0,6.6995511,0,80.389565,73.529427,0,0,0,39.613625,0,0.84340835,0.65436214,0.13393947,0.15659165,0.34563783,0.022652166,249.44446,193.53261,39.613625,46.313175,102.22503,6.6995511,1.2819999,-1.2819999,1.2819999,-1.2819999,0.2176287,0.20124805,0.84340835,0.65436214,0.13393947,0.15659165,0.34563783,0.022652166,249.44446,193.53261,39.613625,46.313175,102.22503,6.6995511,0.2176287,0.20124805,16.84375,7.7134986,3.9256198,12.650704,5.7080636,2.873862,3.2823193,44.108723,15.891277,8.8929682,1,0,0,0,17,5.6825762,0,0,0,234.91516,47.330151,0,5.3344002,0,7.0856161,17.214357,50.935009,3.185575,16.78553,0,184.63287,0,51.46759,9.2722397,7.0856161,16.78553,50.935009,3.185575,13.714528,176.43184,0,63.168449,58.18,0.88217342,295.75763,402.63171,5.487,5.6117082,-161.77132,-1076.1078,114.56185,-9.2260504,9.2260504,-1.5797499,86.063148,9.8136883,-1.8787849,47.967522,0.0965648,-4.4404287,1.1410228,7.0509458,0.31942436,19.993404,49.84631,5.7647204,-161.69894,-1066.854,117.81386,-9.0499096,9.0499096,-1.6718301,1.2196954,4292.8882,3.4765127,5.7824731,-149.33841,-1053.8579,98.85878,-9.2472601,9.2472601,-1.6613899,506.2149,226.15236,280.06256,431.06375,75.151146,289.92731,359.04019,53.910198,69.112877,0.44675165,0.55324835,0.85154301,0.14845701,0.57273567,0.70926434,311.677,1.2237415,0.29495543,2.6389925,1.7390497,1.4332316,290.25
mol2517,O=[N+]([O-])c1ccc(C=Cc2ccc3OCOc3c2)c([N+](=O)[O-])c1,178.5,12,0.5,1,6,3.414309,8.7350368,1285,34,12,33,57.132591,1.7312906,10,4,0.11428571,12,35,3,5,0.14285715,20,0,11.669826,8.3259087,6.5498605,4.3867512,0,314.25299,23,0,0,15,0,0,0,2,6,0,0,25,16.396976,9.828063,11.041714,6.2491498,0,0.45137304,5.643856,120,1.4904615,1.9311352,-1.9311352,0.14738934,0.16314305,12.254904,65.17337,16.917038,21.201273,0,13.399102,0,51.228157,24.509808,0,0,0,67.862099,5.0075121,0.68918145,0.53542,0.26254278,0.31081858,0.46457997,0.048275787,191.28455,148.60757,72.869606,86.268707,128.94569,13.399102,1.931,-1.9299999,1.931,-1.9299999,0.14759192,0.16321243,0.68918145,0.53542,0.26254278,0.31081858,0.46457997,0.048275787,191.28455,148.60757,72.869606,86.268707,128.94569,13.399102,0.14759192,0.16321243,17.811199,7.9200001,4.3456788,12.4722,5.448061,2.949074,2.9543178,40.079929,17.27607,7.7727757,0,0,0,0,13,0,0,0,0,167.24956,103.18575,0,3.4021001,21.999775,14.171232,0,124.85413,6.37115,0,0,105.85911,35.286369,16.000351,8.1243801,14.171232,21.999775,101.87002,16.858006,5.513495,105.85911,58.270481,0,110.1,0.85753596,277.55325,366.46042,4.1199999,5.6579604,-190.1895,-1143.2102,17.85681,-9.1733303,9.1733303,-1.89106,68.363861,11.079878,-6.9335093,38.772572,0.039956424,-9.6511736,1.6667136,4.2901797,0.58100146,12.514564,45.706081,5.5398645,-190.66478,-1135.2371,25.722309,-9.1568098,9.1568098,-1.98281,1.0214124,6162.1001,4.428174,5.8710089,-173.8887,-1116.944,-10.85669,-9.2561502,9.2561502,-1.91905,513.7674,257.35437,256.41302,321.83508,191.9323,496.95129,494.87711,0.94136202,2.0741832,0.50091612,0.49908388,0.62642181,0.37357822,0.96726906,0.96323186,298.4299,1.1880319,0.011965779,4.0783191,1.5494734,0.44611999,264.51562
mol1665,O=C(C)C(=Cc1oc(cc1)c1ccccc1OC)C(=O)C,145.5,10,0.5,1,5,3.2249341,8.482789,979,30,11,37,51.262905,1.385484,16,8,0.21052632,11,38,3,9,0.23684211,24,0,12.174445,10.541451,6.4942532,5.0653839,1,284.311,21,0,0,17,0,0,0,0,4,0,0,22,15.405413,11.991199,10.024076,6.9375238,0,0.46827638,5.4594316,104,1.8829727,1.6259177,-1.6259177,0.10059083,0.28004214,52.798512,53.320919,16.917038,16.917038,0,0,0,98.769875,24.509808,0,0,0,27.133842,5.0075121,0.89118439,0.52618289,0.10881559,0.10881559,0.47381711,0,263.23318,155.42104,32.141354,32.141354,139.95351,0,1.628,-1.625,1.628,-1.625,0.1007371,0.28,0.89118439,0.52618289,0.10881559,0.10881559,0.47381711,0,263.23318,155.42104,32.141354,32.141354,139.95351,0,0.1007371,0.28,17.355371,8.0222225,4.4875345,12.044036,5.4558854,3.0047431,3.1290896,43.796688,23.239311,8.0823345,2,0,0,0,12,27.133842,0,0,0,209.55186,47.30011,0,3.5165999,10.999887,11.375222,47.724434,0,5.4488211,48.07679,0,114.4935,17.643185,71.895454,8.0035,57.231777,10.999887,0,13.877824,8.6343956,105.85911,29.018406,102.0359,56.509998,0.72961968,295.37454,389.67014,2.51,5.8153739,-159.39058,-1017.8735,-59.434429,-8.5221901,8.5221901,-0.95476002,57.37595,14.03645,-4.523437,29.497921,0.066986874,-2.2238748,0.55903178,3.4175494,0.39314714,9.7980118,34.021358,5.8901362,-159.85274,-1008.8825,-77.4813,-8.5394697,8.5394697,-0.94645,0.76976234,4394.0425,3.9312921,5.3809991,-148.87587,-1000.7979,-75.19957,-8.62745,8.62745,-1.00762,541.57678,333.61725,207.95956,482.20587,59.370945,543.12885,337.9343,125.65768,205.1946,0.61601096,0.38398904,0.89037389,0.10962608,1.0028658,0.62398219,317.15979,1.0134171,0.053480335,3.8387594,1.8758056,0.88774443,280.54688
mol3862,Sc1[nH0][nH0]c([nH0]1N=Cc1ccc(OC)cc1)CC[nH0]1c2ccccc2[nH0]c1C,262,16,0.5,1,8,3.7214246,9.2992344,2296,42,20,48,79.691299,1.6602354,20,9,0.17647059,21,51,1,10,0.19607843,29,0,16.543537,12.110366,9.3374195,5.290946,1,392.487,28,0,0,20,0,0,0,6,1,0,1,31,19.509861,13.819627,13.652199,7.1766701,0,0.39893496,5.9541965,148,1.2467216,1.9886675,-1.9886675,0.10514454,0.17494726,76.749001,89.78817,18.971661,11.190562,13.166624,0,0,69.97583,49.019615,45.205067,9.4210396,5.6825762,0,2.503756,0.94548279,0.46418178,0.020900888,0.05451718,0.53581822,0.033616293,370.32095,181.80789,8.1863317,21.352957,209.86601,13.166624,1.989,-1.99,1.989,-1.99,0.10507793,0.17487437,0.94548279,0.46418178,0.020900888,0.05451718,0.53581822,0.033616293,370.32095,181.80789,8.1863317,21.352957,209.86601,13.166624,0.10507793,0.17487437,21.240376,9.8712816,5.0237813,15.735842,7.2257781,3.6460595,4.0608463,58.83786,32.660141,11.204719,4,0,0,0,15,33.945694,0,0,0,281.5354,59.909126,0,3.39679,10.999887,53.787209,17.214357,0,7.8414154,117.71547,0,145.43375,0,57.009022,11.164,0,81.450104,0.69307917,13.084844,4.2882738,178.45346,0,132.03136,108.92,0.76143515,391.67389,515.45691,4.4400001,9.396431,-198.91589,-1543.3461,176.60295,-8.6079597,8.6079597,-1.00205,64.868988,14.769428,-1.7948338,41.895439,0.14713073,-1.5312387,0.7386409,3.7262037,0.21352671,3.5921485,43.690273,9.6800795,-200.83096,-1538.4795,117.13997,-8.5636797,8.5636797,-1.09038,0.75804478,7859.6343,4.4749537,10.099595,-178.98007,-1506.101,124.78118,-8.57201,8.57201,-1.33577,656.6781,395.56445,261.11365,625.20276,31.475288,786.77771,519.61615,134.45081,267.16156,0.60237193,0.39762807,0.95206892,0.047931079,1.1981177,0.79127985,416.75436,1.0620314,0.1083869,4.3379502,1.8628157,1.4281472,369.5625
mol3038,O=C1N(N=C(C)C1=NNc1cccc(O)c1)CN1CCCCC1,204.5,13,0.46153846,0.85714287,7,3.4769332,8.7284307,1320,32,6,44,70.366684,1.5992428,21,6,0.13043478,6,46,3,7,0.15217391,37,0,13.196358,10.052042,7.8584366,4.8213673,0,315.37698,23,0,0,16,0,0,0,5,2,0,0,25,16.233841,10.957819,11.13103,5.8770099,0,0.45137304,5.643856,118,1.4574219,1.9530255,-1.9530255,0.15203941,0.18421744,88.534218,58.433723,0,15.318564,10.324173,12.949531,0,72.915016,20.956217,0,22.717434,0,13.566921,7.7675405,0.8621006,0.42636856,0.065952271,0.13789941,0.57363141,0.07194715,278.87518,137.92313,21.334461,44.608166,185.56021,23.273705,1.956,-1.954,1.956,-1.954,0.15184049,0.18423747,0.8621006,0.42636856,0.065952271,0.13789941,0.57363141,0.07194715,278.87518,137.92313,21.334461,44.608166,185.56021,23.273705,0.15184049,0.18423747,17.811199,8.3927336,4.7593293,14.084927,6.5611525,3.6883976,4.0179715,49.266651,28.535347,8.6420784,5,0,0,2,11,32.409,0,0,9.4210396,205.45744,41.506702,13.566921,1.8216,25.385227,34.786613,23.862217,54.889908,0,33.326015,0,70.572739,56.605217,41.326191,8.9410496,23.862217,64.837349,0,5.2434282,20.644976,127.17796,65.662186,33.326015,80.529999,0.74303693,323.48334,424.44321,2.2309999,2.8146663,-173.89418,-1206.7612,50.456402,-8.6652098,8.6652098,-0.73658001,71.484657,35.161533,3.410198,38.102264,0.006338275,-3.3139474,-0.36397499,3.7889345,0.74217659,-5.2104397,34.692066,2.3191452,-174.40907,-1202.9279,7.1072102,-8.8446903,8.8446903,-0.84934002,0.29450119,6415.0093,4.5100737,2.956461,-156.80186,-1177.2731,16.220209,-8.7249298,8.7249298,-0.97864997,586.26941,400.19568,186.07372,491.98755,94.281876,782.78278,363.58804,214.12198,419.19473,0.68261397,0.31738603,0.83918339,0.16081664,1.3351929,0.62017232,346.08707,1.0240551,0.051170651,4.6193647,1.4863749,1.0449433,307.96875
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mol1095,I.S(C)C(=NN)C(N)=NN,119.5,5,1,0,0,2.1865892,6.014502,94,10,0,20,36.854752,1.8427377,10,6,0.33333334,0,18,2,8,0.44444445,16,0,8.5898361,2,3.3394039,0.25,0,275.11801,10,0,0,3,0,0,1,5,0,0,1,8,7.276021,2.1547005,4.2567487,0.33333334,0,0.63430953,4,34,0,1.4295493,-1.4295493,0.12006664,0.26616949,12.796158,0,42.308216,37.104202,0,0,0,20.72374,0,73.00206,18.842079,20.779165,0,6.6511192,0.88187128,0.60290313,0.11812872,0.11812872,0.3970969,0,204.77646,139.99817,27.430285,27.430285,92.208572,0,1.429,-1.431,1.429,-1.431,0.12036389,0.26624739,0.88187128,0.60290313,0.11812872,0.11812872,0.3970969,0,204.77646,139.99817,27.430285,27.430285,92.208572,0,0.12036389,0.26624739,12.65625,7.1111112,4.48,16.982437,9.8679056,6.3877931,16.758108,25.697929,14.82207,5.2518544,2,0,0,3,3,18.842079,0,0,60.704395,109.23318,19.866175,0,-0.37729999,98.446518,3.4498267,0,0,0,65.017189,0,0,0,102.09062,5.6080198,0,33.326015,0,0,98.446518,0,3.4498267,133.7818,102.78,1.2711051,232.20674,216.44002,1.082,0.74902868,-90.949944,-376.38815,69.107246,-8.2146397,8.2146397,0.39851001,50.359737,10.939985,3.5115571,13.529787,0.034264784,-2.8389034,-0.21890432,17.178915,17.906315,8.8956909,10.018229,1.4871873,-92.388474,-377.69571,64.176811,-9.4742603,9.4742603,0.24142,0.1211716,9621.2383,5.9136553,1.2197188,-77.760902,-354.53732,100.51865,-8.7248602,8.7248602,-0.96785998,490.56937,230.77245,259.79691,450.42624,40.143108,329.7738,371.76938,29.024479,41.995575,0.47041756,0.52958244,0.91817039,0.08182963,0.67222667,0.75783247,228.40822,1.8114766,0.065603279,3.6782894,1.5995946,0.94212526,151.875
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mol1348,O=C1Oc2ccccc2C(N)=C1CN(CC)CC,132.5,9,0.44444445,0.80000001,5,2.9294293,8.0572023,588,29,6,36,53.75568,1.4932134,18,7,0.1891892,6,37,2,7,0.1891892,29,0,10.771782,8.9307213,6.1948481,4.3451171,0,246.31,18,0,0,14,0,0,0,2,2,0,0,19,13.120955,9.8364992,8.6682339,5.4722919,0,0.52150291,5.2479277,90,2.01952,1.4455124,-1.4455124,0.20583512,0.20844233,73.285049,27.728603,17.238026,0,0,14.708499,0,38.639553,74.260063,0,0,0,16.070677,6.6511192,0.86063713,0.50495428,0.084599234,0.13936284,0.49504575,0.054763615,231.15129,135.62141,22.721796,37.430294,132.96017,14.708499,1.444,-1.444,1.444,-1.444,0.20637119,0.20844875,0.86063713,0.50495428,0.084599234,0.13936284,0.49504575,0.054763615,231.15129,135.62141,22.721796,37.430294,132.96017,14.708499,0.20637119,0.20844875,14.409972,6.43787,3.1346939,10.960145,4.8110681,2.3121321,2.9294446,40.446274,23.871725,7.0875363,2,0,0,1,11,13.566921,0,0,17.742489,187.36647,32.370327,0,1.6172,43.897076,10.869778,23.862217,55.318733,3.185575,3.185575,0,73.329483,0,71.895454,7.09724,23.862217,14.124202,0,11.614578,35.653934,70.572739,63.064198,66.652031,55.560001,0.70592105,268.5816,348.92004,2.1240001,6.3979578,-134.18681,-883.55072,-34.11496,-8.8917103,8.8917103,-0.65894997,55.960861,21.09955,1.5433352,39.338997,0.018761365,-2.3474574,1.0089447,3.6556604,0.41810769,-9.1610537,37.795662,5.3055134,-134.5589,-879.73883,-33.21563,-9.1048803,9.1048803,-0.90157002,0.8005017,2523.0862,3.2005529,5.6609707,-123.50362,-865.47034,-51.284229,-8.9688597,8.9688597,-0.85956001,469.77533,305.67661,164.09872,411.86258,57.912773,441.39703,236.95856,141.5779,204.43849,0.6506868,0.3493132,0.8767224,0.12327759,0.93959177,0.50440824,284.41388,0.95555794,0.13059387,3.2339475,1.3722948,1.1686766,257.76562
mol3025,OC1C=C2CCC3C4CCC(O)(C#C)C4(C)CCC3C2(C)CC1,204,11,0.45454547,0.83333331,6,3.0615723,8.7692938,1034,51,0,53,62.134399,1.1723472,30,5,0.089285716,0,56,1,6,0.10714286,54,1,14.515383,13.620955,9.433713,8.9519072,0,314.46899,23,0,0,21,0,0,0,0,2,0,0,26,16.457819,14.457819,10.839101,9.7617502,0,0.46357921,5.7004399,138,1.630836,1.571987,-1.571987,0.13448383,0.24666889,106.63465,13.4357,4.2653861,0,20.648346,0,0,69.610504,67.767296,25.854858,0,0,0,15.535081,0.88823718,0.55217522,0.047984533,0.11176285,0.44782478,0.063778311,287.56839,178.76775,15.535081,36.183426,144.98409,20.648346,1.572,-1.574,1.572,-1.574,0.13422392,0.24650572,0.88823718,0.55217522,0.047984533,0.11176285,0.44782478,0.063778311,287.56839,178.76775,15.535081,36.183426,144.98409,20.648346,0.13422392,0.24650572,16.467455,5.2471604,2.0828402,14.966401,4.74717,1.8778785,3.0890455,58.567791,32.796211,9.1076555,2,0,0,2,21,0,0,0,0,263.60297,0,27.133842,3.674408,50.770454,0,6.4686494,17.030573,44.72057,3.185575,0,17.643185,150.94725,66.652031,9.1492596,0,50.770454,13.232388,26.684797,0,168.59042,31.488184,66.652031,40.459999,0.66813934,323.75183,470.66379,3.7,2.7361121,-162.29788,-1393.1129,-66.903992,-9.3889799,9.3889799,1.20941,79.346741,11.851879,-1.1538732,44.016178,0.070350178,-4.1959381,0.33946267,9.5159512,0.14395723,13.55292,45.170052,2.6474254,-162.74242,-1373.0081,-21.62327,-9.6613998,9.6613998,0.83747,0.55567235,3778.5635,3.4663663,2.374541,-153.41954,-1374.3109,-61.625141,-9.5660105,9.5660105,1.02862,536.65686,378.65265,158.00421,461.88123,74.775635,595.24194,248.69862,220.64844,346.54333,0.70557684,0.29442316,0.86066395,0.13933602,1.1091667,0.46342206,355.58951,0.94475031,0.22773771,2.9890182,1.6150383,1.4264154,332.85938
mol4143,O=C1NC(=O)C(=NNc2ccccc2)C(=O)N1,309.5,10,0.5,1,5,3.059757,7.8552389,554,23,6,25,46.122238,1.8448894,8,2,0.07692308,6,26,4,3,0.11538462,16,0,8.5587101,5.3867512,4.7202697,2.4106836,0,232.19899,17,0,0,10,0,0,0,4,3,0,0,18,12.250712,6.4222851,8.1647034,3.4831634,0,0.54234898,5.1699252,84,1.7770829,1.9560454,-1.9560454,0.16847734,0.13963072,6.6995511,21.326929,0,25.857038,6.6995511,25.899061,17.440542,24.509808,36.764713,0,13.296394,13.566921,27.407623,0,0.58529878,0.52647942,0.18669929,0.41470119,0.47352058,0.22800192,128.45444,115.54546,40.974545,91.013702,103.92268,50.039154,1.957,-1.955,1.957,-1.955,0.16862544,0.13964194,0.58529878,0.52647942,0.18669929,0.41470119,0.47352058,0.22800192,128.45444,115.54546,40.974545,91.013702,103.92268,50.039154,0.16862544,0.13964194,13.432098,6.25,3.7288942,9.1121521,4.1261735,2.4085793,2.2116659,29.740343,13.599656,5.8178606,4,0,0,3,5,50.121803,0,0,20.786192,79.042473,56.738708,0,-0.1795,36.0215,35.9925,47.724434,0,0,16.663008,0,88.215919,0,26.618963,5.9181099,71.586647,16.663008,36.0215,0,20.644976,88.215919,18.104271,0,99.660004,0.84828287,219.46814,273.72827,0.19,4.4518986,-137.81169,-739.85974,-28.48657,-9.2951899,9.2951899,-1.20005,42.487591,13.144882,-8.9080238,20.285078,0.00042019019,-7.2939496,0.40277469,1.5796248,1.4624808,7.0748091,29.193102,4.0116591,-138.14406,-738.98212,-46.781818,-9.3390303,9.3390303,-1.2121201,0.2178475,2680.9351,3.3979187,4.6211853,-123.03062,-718.90778,-52.266739,-9.1916599,9.1916599,-1.33083,421.64337,225.57605,196.06732,257.77914,163.86423,441.45233,383.31161,29.50873,58.14072,0.53499252,0.46500748,0.6113677,0.3886323,1.0469804,0.90908962,226.89383,1.1611764,3.1721208e-06,3.4114392,1.4412589,0.0060759261,199.96875
mol294,O=C(OCC1(C)CCC(C)C1(C)C)c1ccc(N)cc1,74,11,0.45454547,0.83333331,6,3.2045288,8.3281174,850,33,6,45,59.550117,1.3233359,25,9,0.19565217,6,46,1,9,0.19565217,39,0,12.901918,11.508072,7.2883463,6.3027477,0,275.392,20,0,0,17,0,0,0,1,2,0,0,21,14.966255,12.259149,9.2606554,7.1977072,0,0.48464775,5.3923173,106,1.8586258,1.4505415,-1.4505415,0.20256388,0.21431267,81.419655,40.54361,17.238026,0,0,14.708499,0,66.422241,74.990707,0,0,0,13.566921,9.1548758,0.88231117,0.51607472,0.071442187,0.11768885,0.48392525,0.046246666,280.61423,164.13475,22.721796,37.430294,153.90979,14.708499,1.454,-1.449,1.454,-1.449,0.20220083,0.21463078,0.88231117,0.51607472,0.071442187,0.11768885,0.48392525,0.046246666,280.61423,164.13475,22.721796,37.430294,153.90979,14.708499,0.20220083,0.21463078,16.371881,6.0117188,3.2766211,13.777123,5.0100121,2.7112906,3.4511778,49.293823,29.544174,8.111145,1,0,0,1,15,13.566921,0,0,17.742489,238.96033,23.911806,0,3.888,32.897186,7.7454643,10.999887,20.926258,31.458588,0,0,70.572739,37.736813,136.06081,8.1422901,34.862103,0,4.4107962,3.185575,2.7567475,141.20674,28.671722,133.30406,52.32,0.67134982,318.04453,410.20639,4.3920002,3.5395992,-146.13535,-1066.5161,-93.5942,-8.8347502,8.8347502,-0.14497,82.620804,14.766409,-1.3345695,40.285912,0.0014471294,0.084415987,0.46941489,6.6511354,0.081258595,20.446489,41.62048,3.0749278,-146.54431,-1052.7428,-55.468819,-9.1310701,9.1310701,-0.44977999,0.17912206,3965.1829,3.7945123,2.8841262,-136.61688,-1048.1569,-90.014137,-8.9013996,8.9013996,-0.34654999,526.61078,356.98294,169.62782,478.3736,48.237171,519.05322,245.79071,187.35513,273.26251,0.67788768,0.32211232,0.90840071,0.091599286,0.98564869,0.46674076,330.35132,0.93521637,0.10877355,3.6976829,1.4387084,1.2195266,294.46875
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mol2666,O=C1C=C2CCC3C4CCC(O)(C#Cc5ccccc5)C4(C)CCC3C2(C)CC1,186,15,0.46666667,0.875,8,3.5376384,9.4097576,2168,59,6,61,71.393013,1.1703773,32,5,0.07692308,6,65,2,6,0.092307694,56,1,17.708469,16.853006,11.402293,10.974563,0,388.55099,29,0,0,27,0,0,0,0,2,0,0,33,20.277811,18.277811,13.856739,12.779388,0,0.39679351,6.044394,170,1.3133991,1.6216521,-1.6216521,0.1303653,0.23184261,117.5445,25.592316,0,8.458519,10.324173,0,0,97.673904,108.08559,0,0,0,13.566921,7.7675405,0.91861814,0.5837689,0.054842472,0.081381842,0.41623113,0.02653937,357.35483,227.09396,21.334461,31.658634,161.91951,10.324173,1.624,-1.625,1.624,-1.625,0.12992612,0.23138462,0.91861814,0.5837689,0.054842472,0.081381842,0.41623113,0.02653937,357.35483,227.09396,21.334461,31.658634,161.91951,10.324173,0.12992612,0.23138462,20.877869,7.5488167,3.2770083,17.184053,6.1675997,2.6628933,3.654633,70.461372,35.940624,11.575618,2,0,0,1,26,13.566921,0,0,0,322.7955,8.458519,13.566921,5.3011079,25.385227,5.6876111,23.862217,34.061146,16.417963,3.185575,0,105.85911,150.94725,66.652031,11.49798,23.862217,25.385227,13.232388,40.432297,0,256.80634,5.6876111,66.652031,37.299999,0.67189145,389.01346,578.29431,5.7020001,4.8941941,-196.7332,-1768.4319,-7.6541901,-9.33002,9.33002,-0.19629,469.00803,266.26837,-1.8190066,113.15404,0.27745542,-4.816206,1.2346661,69.986855,0.28289452,18.823805,114.82561,4.650629,-197.1837,-1742.2542,14.35851,-9.26402,9.26402,-0.35607001,0.69166207,7394.1851,4.3623562,4.9848719,-185.52455,-1745.5353,-12.13703,-9.5175104,9.5175104,-0.33702999,645.09802,424.07834,221.0197,582.15002,62.948013,688.70325,359.15701,203.05864,329.5462,0.65738589,0.34261411,0.902421,0.097578987,1.0675946,0.55674797,420.51056,0.95047444,0.13963249,3.6433978,2.1203427,1.3614442,408.79688
mol2967,BrC(C1C(=O)N(N=C1C(=O)OCC)c1ccccc1)C1(Br)C(=O)N(N=C1C(=O)OCC)c1ccccc1,201,14,0.5,1,7,3.5235751,10.18493,3904,68,12,59,107.36227,1.8196994,22,12,0.19354838,12,62,6,12,0.19354838,44,0,23.008682,14.842417,13.094549,7.4349394,1,634.28101,37,0,2,25,0,0,0,4,6,0,0,40,26.741911,16.758783,17.749474,9.5798988,0,0.32120815,6.321928,196,1.6569026,3.1350839,-3.1350839,0.099441022,0.099119939,34.123089,103.01709,6.6995511,6.6995511,0,25.899061,29.416998,86.514969,160.77913,0,18.842079,0,54.267685,5.0075121,0.78430557,0.6125198,0.11157333,0.2156944,0.38748023,0.10412107,416.67545,325.41138,59.275196,114.59126,205.85535,55.316059,3.1359999,-3.1370001,3.1359999,-3.1370001,0.099489793,0.099139303,0.78430557,0.6125198,0.11157333,0.2156944,0.38748023,0.10412107,416.67545,325.41138,59.275196,114.59126,205.85535,55.316059,0.099489793,0.099139303,29.969999,13.109393,5.8979592,25.72945,11.204709,5.02496,7.7916484,73.981445,38.254555,14.222482,6,0,0,0,19,73.109764,0,0,0,352.72925,87.12178,0,3.4316001,6.0035834,31.52199,121.72897,41.852516,4.4107962,33.326015,0,176.43184,0,164.07372,14.3855,117.44864,33.326015,10.41438,4.2803254,5.513495,176.43184,73.374504,158.56021,117.94,0.94565821,531.26672,670.72961,4.5349998,2.516706,-301.6113,-2598.1265,-16.416639,-9.0190201,9.0190201,-1.2143,107.71002,38.966835,-2.9791496,52.179539,0.15910256,-3.249728,-0.41637698,6.2057128,0.48064345,10.615208,55.158691,1.8439767,-301.8649,-2573.916,-81.059731,-8.9994202,8.9994202,-1.32863,0.34214276,11405.631,4.2405171,2.4587555,-278.20789,-2558.8472,-76.404991,-9.05058,9.05058,-1.86483,799.77222,417.84824,381.92395,700.15918,99.612991,1310.3721,1198.0955,35.924297,112.27667,0.52245909,0.47754091,0.87544829,0.12455171,1.6384317,1.4980459,527.57275,1.2894347,0.26361513,3.9908574,2.7521381,2.0490444,491.90625
mol1254,ON=Cc1oc(cc1)c1ccccc1OC,127.5,9,0.44444445,0.80000001,5,2.9339573,7.6898799,451,21,11,27,42.553776,1.5760658,11,5,0.17857143,11,28,1,6,0.21428572,16,0,8.7523756,7.0414519,4.7555285,3.2767091,0,217.224,16,0,0,12,0,0,0,1,3,0,0,17,11.380469,8.2591486,7.8468666,4.7079082,0,0.56510133,5.0874629,78,1.8787042,1.436191,-1.436191,0.1717141,0.31594178,27.206198,67.858292,16.917038,0,10.324173,0,0,49.019615,24.509808,10.885262,0,0,11.166143,5.0075121,0.88111919,0.45128322,0.072562084,0.11888083,0.54871678,0.046318747,196.39621,100.58834,16.173656,26.497828,122.3057,10.324173,1.438,-1.436,1.438,-1.436,0.17176634,0.316156,0.88111919,0.45128322,0.072562084,0.11888083,0.54871678,0.046318747,196.39621,100.58834,16.173656,26.497828,122.3057,10.324173,0.17176634,0.316156,12.456747,6.0743804,3.0297265,8.6184015,4.088532,1.9972695,2.2022882,31.960724,15.857277,6.092936,2,0,0,1,9,10.885262,0,0,0,153.01744,30.38307,16.965525,2.7632999,10.999887,0,42.818459,0,5.4488211,64.291077,0,114.4935,0,5.2434282,6.0918798,9.5073462,30.39975,25.604103,10.692249,8.6343956,105.85911,0,52.598225,54.959999,0.75447965,222.89404,287.91232,2.5869999,2.472789,-123.68993,-674.25299,-1.9070801,-8.3162203,8.3162203,-0.50528997,36.986042,7.2663088,0.2525118,26.318451,0.00040477919,-7.1291151,0.74991262,2.642298,0.27016667,0.0086665563,26.065939,2.3447869,-124.05502,-671.71381,-27.91254,-8.2782001,8.2782001,-0.54084003,0.51944441,2448.1519,3.3571079,2.2654984,-114.08307,-658.94354,-4.4587998,-8.4414597,8.4414597,-0.63699001,441.25854,286.59393,154.66461,378.14801,63.110538,412.1221,222.09839,131.92934,190.02371,0.64949208,0.35050792,0.85697609,0.14302394,0.93396962,0.50332934,239.18962,0.9978708,0.0056569604,3.2880323,1.8014868,0.24730201,217.6875
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mol3595,O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=C(C#N)C(=O)OCC,237.5,14,0.5,1,7,3.555939,8.7184134,1367,32,11,35,58.895714,1.6827347,12,8,0.22222222,11,36,3,9,0.25,21,1,12.184227,9.248559,6.6840415,4.7665076,0,312.28101,23,0,0,16,0,0,0,2,5,0,0,24,16.819626,10.828063,11.045244,6.548008,0,0.43892586,5.5849624,112,1.7599536,1.8937652,-1.8937652,0.16067168,0.24046829,51.769409,57.367802,39.425083,0,0,6.6995511,14.708499,67.767296,0,0,17.742489,0,47.497971,5.0075121,0.76000977,0.44812244,0.17048031,0.2399902,0.55187756,0.069509909,234.07208,138.01526,52.505482,73.913528,169.97035,21.408051,1.895,-1.893,1.895,-1.893,0.16042216,0.24035922,0.76000977,0.44812244,0.17048031,0.2399902,0.55187756,0.069509909,234.07208,138.01526,52.505482,73.913528,169.97035,21.408051,0.16042216,0.24035922,19.326389,9.4746094,5.5,12.82892,6.1605868,3.5202787,3.4362469,42.371517,19.824484,8.2395239,2,0,0,0,13,31.30941,0,0,0,190.871,77.263649,0,3.3248839,0,14.83108,34.862103,119.52237,5.4488211,12.692922,0,114.4935,17.643185,36.082764,8.1021404,51.455067,31.059357,50.935009,25.236143,11.391144,105.85911,46.314907,33.326015,109.05,0.80285096,307.9856,388.96509,2.727,8.952323,-183.15457,-1118.8237,-3.2430799,-9.3450603,9.3450603,-1.95224,43.241238,9.8869915,-5.3257141,32.195244,0.00046592689,-13.150359,0.94508123,3.1554947,0.20507747,-2.94204,37.520958,9.062891,-183.59886,-1108.4862,-3.4386899,-9.3193102,9.3193102,-1.9236799,2.0175633,6346.4277,4.5080829,9.2462406,-167.7159,-1093.1587,-17.10006,-9.4172297,9.4172297,-1.98658,553.24823,320.47992,232.7683,431.75375,121.49446,607.30945,440.63037,87.711624,166.67906,0.57926971,0.42073032,0.78039789,0.21960208,1.0977161,0.79644251,325.44336,1.0998836,0.014020505,4.4965706,1.6253394,0.53243089,283.92188
mol292,Nc1ccccc1CCCCc1ccccc1N,74,11,0.45454547,0.83333331,6,3.2714078,7.9938922,721,23,12,38,46.982685,1.2363864,20,7,0.17948718,12,39,0,7,0.17948718,27,0,10.60193,9.4472294,6.4391575,5.8618073,0,240.34999,18,0,0,16,0,0,0,2,0,0,0,19,12.794683,10.794683,8.7708569,7.6161566,0,0.52150291,5.2479277,86,1.5782768,1.2587308,-1.2587308,0.098455109,0.2399534,47.52219,34.123089,34.476051,0,0,0,0,63.73214,73.529427,0,0,0,0,13.302238,0.95012003,0.56457514,0.049879942,0.049879942,0.43542483,0,253.38289,150.5638,13.302238,13.302238,116.12133,0,1.258,-1.258,1.258,-1.258,0.098569155,0.24006359,0.95012003,0.56457514,0.049879942,0.049879942,0.43542483,0,253.38289,150.5638,13.302238,13.302238,116.12133,0,0.098569155,0.24006359,14.409972,7.5555553,4.5659928,10.856484,5.589323,3.3322506,3.3711331,43.695862,20.54414,7.6402202,0,0,0,2,14,0,0,0,35.484978,194.11902,13.399102,0,3.4163401,65.794373,0,0,0,6.37115,37.736813,0,141.14548,37.736813,5.513495,7.8350801,0,0,0,6.37115,5.513495,282.41348,0,0,52.040001,0.6480127,266.68512,370.90323,3.5780001,1.6401954,-118.75166,-778.77698,19.923861,-8.4275103,8.4275103,0.56239003,62.774261,10.156357,-0.69605762,36.038307,0.0022948917,0.071582906,-0.10986923,4.4324708,0.052701306,12.2547,36.734364,2.7384255,-118.95778,-773.53302,36.474659,-8.6741505,8.6741505,0.1869,0.094781071,4126.7222,4.1436262,1.0989782,-109.66013,-763.11548,25.279751,-8.5447502,8.5447502,0.36825001,519.19727,339.66672,179.53056,500.43832,18.75897,427.30075,225.84944,160.13617,201.45131,0.65421516,0.34578484,0.96386927,0.036130719,0.82300264,0.43499735,300.03888,0.90864193,0.033229534,3.899107,1.5244012,0.71076703,264.51562
mol404,O=C(OCC)C=1N=NC(C)C=1,81.800003,7,0.42857143,0.75,4,2.5412788,6.5809832,163,11,0,20,34.257751,1.7128876,9,5,0.25,0,20,3,5,0.25,17,0,6.4953809,4.7844572,3.3785942,2.034457,1,153.161,11,0,0,7,0,0,0,2,2,0,0,11,8.2675848,5.1462646,5.236382,2.4342871,0,0.68403846,4.4594316,50,2.2773018,0.93871081,-0.93871081,0.33081898,0.33103919,36.557255,35.736969,6.6995511,0,0,0,14.708499,37.495354,0,9.4210396,9.4210396,0,13.566921,2.503756,0.8147065,0.43590358,0.096746974,0.18529351,0.56409639,0.088546537,135.33121,72.408112,16.070677,30.779177,93.702271,14.708499,0.98100001,-0.98199999,0.98100001,-0.98199999,0.32008156,0.31670061,0.8147065,0.50967926,0.096746974,0.18529351,0.49032074,0.088546537,135.33121,84.663017,16.070677,30.779177,81.447372,14.708499,0.32008156,0.31670061,9.090909,4.1326532,2.5,6.6297121,2.9070535,1.7022291,1.7520844,22.125137,14.032863,4.0410204,3,0,0,0,4,32.409,0,0,0,96.683868,30.611359,0,0.58429003,0,13.258959,34.862103,20.926258,0,33.326015,18.868406,0,0,66.652031,4.1476998,34.862103,33.326015,0,0,18.868406,0,34.185219,66.652031,51.02,0.7735976,166.11038,197.98537,0.77600002,3.1550183,-89.855728,-412.62881,7.7839799,-10.92479,9.9584799,-6.3241801,64.142982,31.97509,0.45154592,5.8049927,0.040548638,-0.87381303,-6.1649485,27.639921,38.936073,4.8473792,5.353447,3.555109,-90.174484,-410.18716,-17.89238,-10.66099,10.98883,-6.8925099,0.49940312,1030.6318,2.5940461,3.1949093,-81.424576,-400.28741,-7.9944401,-10.54304,9.9503298,-6.3781099,357.84985,231.44673,126.40313,317.90912,39.940735,217.09703,118.81894,105.0436,98.278091,0.64677048,0.35322949,0.88838691,0.11161311,0.60667074,0.33203572,181.62938,1.0372808,0.056380678,3.0446253,0.95375103,0.7229346,147.65625
mol3521,O=C(Nc1ccc(cc1)c1ccc(N(Nc2ccccc2)C(=O)C)cc1)C,232.5,16,0.5,1,8,3.7510064,9.1789207,2134,39,18,48,70.97715,1.4786906,21,9,0.18000001,18,50,2,9,0.18000001,30,0,15.269263,13.005553,8.6324863,6.8034182,1,359.42899,27,0,0,22,0,0,0,3,2,0,0,29,19.225405,15.23384,13.024878,9.5705166,0,0.40063059,5.8579812,136,1.4327281,1.9650726,-1.9650726,0.12173652,0.1660829,76.486771,62.14957,0,17.238026,25.899061,0,0,77.946503,85.784325,0,3.8753545,0,27.133842,0.13689101,0.85883516,0.51739478,0.072403312,0.14116487,0.48260525,0.06876155,323.48056,194.87692,27.270733,53.169796,181.77344,25.899061,1.964,-1.965,1.964,-1.965,0.12169043,0.16590331,0.85883516,0.51739478,0.072403312,0.14116487,0.48260525,0.06876155,323.48056,194.87692,27.270733,53.169796,181.77344,25.899061,0.12169043,0.16590331,21.702734,10.683761,6.5,15.213118,7.3780417,4.439086,4.1571488,57.626652,26.853348,10.704372,2,0,0,2,17,27.133842,0,0,15.103616,268.74442,45.997715,0,4.6919999,3.0017917,46.416546,47.724434,0,0,0,0,235.73254,0,74.922272,10.94064,47.724434,0,3.0017917,0,50.540371,229.36139,10.517568,66.652031,61.439999,0.70676225,376.65036,508.55713,4.1960001,5.1395035,-189.27946,-1390.42,49.25465,-8.4851303,8.4851303,-0.30215999,104.32146,23.963957,-5.6661916,60.43631,0.044940822,-1.0681137,1.3012609,6.4740653,0.55977082,12.100922,66.102501,4.9236751,-189.63457,-1382.0663,40.003441,-8.8110399,8.8110399,-0.54636002,0.95577276,9141.6143,5.0431848,5.075459,-173.56696,-1363.4845,20.85968,-8.5400105,8.5400105,-0.41226,644.7049,405.0788,239.6261,557.06427,87.640602,795.57471,470.86526,165.45268,324.70944,0.62831658,0.37168339,0.86406088,0.13593911,1.2340138,0.73035789,394.47141,0.9906742,0.06692788,4.8379912,1.7384722,1.2516088,362.8125
mol1581,O=C(C=Cc1ccccc1)c1cccc(c1)C(=O)C=Cc1ccccc1,142,16,0.5,1,8,3.7433794,9.073637,1985,35,18,44,53.117241,1.2072101,18,6,0.13043478,18,46,4,8,0.17391305,24,0,14.208801,13.392304,8.3723497,7.9641018,1,338.40601,26,0,0,24,0,0,0,0,2,0,0,28,18.192024,16.192024,12.720346,11.565646,0,0.41210872,5.8073549,128,1.3655353,1.5428517,-1.5428517,0.12061902,0.18620104,4.4170794,76.776947,0,16.917038,0,0,0,41.181789,183.82356,0,0,0,27.133842,0,0.92253011,0.71988297,0.07746987,0.07746987,0.28011703,0,323.11642,252.13919,27.133842,27.133842,98.111069,0,1.541,-1.544,1.541,-1.544,0.12070084,0.18588082,0.92253011,0.71988297,0.07746987,0.07746987,0.28011703,0,323.11642,252.13919,27.133842,27.133842,98.111069,0,0.12070084,0.18588082,20.727041,11.111111,6.8429751,13.339184,7.0119948,4.2581415,3.5974724,55.846275,21.593725,10.600858,2,0,0,0,22,27.133842,0,0,0,293.38705,16.917038,0,5.4787998,0,11.375222,0,0,60.466732,0,0,282.29095,35.286369,0,10.6055,47.724434,0,0,12.7423,0,282.29095,46.661591,0,34.139999,0.68234307,350.25024,495.94699,6.2610002,2.5614071,-171.65384,-1191.7013,49.685459,-9.3298998,9.3298998,-0.74923003,89.609261,9.030901,0.72362715,60.399582,0.11221085,-3.9721174,1.4120864,4.2105527,0.26948357,14.443929,59.675953,2.5919418,-171.88371,-1181.1202,46.218658,-9.2307901,9.2307901,-0.66790998,0.4594543,9196.9297,5.2131763,2.3966556,-160.67612,-1172.061,44.181171,-9.4369001,9.4369001,-0.81158,650.37146,339.15927,311.21216,607.62842,42.74305,522.64441,480.5116,27.947107,42.132854,0.52148551,0.47851449,0.93427902,0.065720983,0.80360913,0.73882639,385.23337,0.96644282,0.044952966,5.2794733,1.5925958,1.11936,350.15625
mol1200,O=COC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC21C,124.5,12,0.5,1,6,3.1431849,8.7592363,1072,47,0,53,65.179619,1.229804,30,4,0.071428575,0,56,2,4,0.071428575,54,0,14.552808,13.328063,9.5963011,8.68507,0,318.457,23,0,0,20,0,0,0,0,3,0,0,26,16.242277,13.53517,10.987165,8.7944603,0,0.46357921,5.7004399,134,1.5783925,1.4533007,-1.4533007,0.17160474,0.21589018,136.83344,9.1703148,12.723906,0,24.754864,0,0,60.909191,37.495354,0,0,0,27.133842,2.503756,0.82539916,0.41101769,0.095137246,0.17460082,0.58898234,0.079463579,257.1322,128.04214,29.637598,54.39246,183.48251,24.754864,1.454,-1.452,1.454,-1.452,0.17125171,0.21625344,0.82539916,0.41101769,0.095137246,0.17460082,0.58898234,0.079463579,257.1322,128.04214,29.637598,54.39246,183.48251,24.754864,0.17125171,0.21625344,16.467455,5.7715645,2.3649557,15.175006,5.2979321,2.1644998,3.4954848,57.609791,36.628208,8.9748554,2,0,0,0,19,27.133842,0,0,0,246.69449,10.962276,0,4.1398001,0,5.6876111,87.396042,0,17.643185,0,0,0,169.81564,66.652031,8.7671003,58.724319,0,17.643185,6.4686494,0,169.81564,5.6876111,88.855103,43.369999,0.69242674,311.52466,459.91434,4.2199998,6.3784685,-170.73734,-1420.267,-162.89996,-10.23865,10.23865,0.96095997,93.380219,16.473677,-0.54818636,45.020851,0.0061038369,-3.7314215,0.26751104,10.054426,0.064292669,21.55765,45.569038,5.8472147,-171.24948,-1396.0575,-105.51744,-10.54839,10.54839,0.73303002,1.194966,4294.5034,3.67224,6.1824622,-161.10962,-1400.9741,-155.09549,-10.4266,10.4266,0.90033001,530.32916,393.36224,136.96692,422.26923,108.05993,571.94867,198.87598,256.39532,373.07272,0.74173224,0.25826776,0.79623991,0.20376012,1.0784787,0.3750048,343.76599,0.97025836,0.19742724,3.0347297,1.5676287,1.3484149,328.21875
mol2715,O=C(O)C1(C)CCC(O)(CC(O)c2ccccc2)C1(C)C,188,10,0.5,1,5,3.0718231,8.5010338,877,40,6,45,59.607422,1.3246094,24,10,0.2173913,6,46,1,10,0.2173913,39,0,12.835311,11.085422,7.3278036,6.4182673,0,292.375,21,0,0,17,0,0,0,0,4,0,0,22,15.888906,11.888906,9.6394644,7.4074135,0,0.46827638,5.4594316,114,2.1152501,1.9063898,-1.9063898,0.13961141,0.20348136,72.682106,30.497244,0,0,30.972517,14.708499,0,38.358845,98.769875,0,0,0,13.566921,23.30262,0.7443136,0.53893018,0.11419717,0.2556864,0.46106982,0.14148922,240.30806,173.99826,36.869541,82.55056,148.86037,45.681019,1.908,-1.905,1.908,-1.905,0.139413,0.20367454,0.7443136,0.53893018,0.11419717,0.2556864,0.46106982,0.14148922,240.30806,173.99826,36.869541,82.55056,148.86037,45.681019,0.139413,0.20367454,17.355371,5.8938775,2.8125,14.732832,4.9597645,2.3509283,3.4795895,49.131031,27.194967,8.0494537,4,0,0,4,16,0,0,0,0,225.36037,14.708499,54.267685,2.8476,50.770454,7.7454643,23.862217,25.385227,3.185575,0,0,88.215919,63.073864,99.978043,7.9837399,23.862217,50.770454,25.385227,9.6542244,0,144.82114,7.7454643,99.978043,77.760002,0.71234477,322.85861,410.44028,2.977,6.2664995,-164.35699,-1217.6532,-181.2627,-9.8684301,9.8684301,0.050919998,84.649872,10.946645,-2.6369834,44.242016,0.0089759696,-2.1459751,0.58472401,9.3083315,3.2450986,19.559183,46.878998,5.2106252,-164.86604,-1194.4205,-130.17378,-9.6289501,9.6289501,-0.056340002,1.0511346,3683.2476,3.5493217,6.6187034,-154.3842,-1198.3251,-175.84541,-10.06587,10.06587,-0.16548,506.34726,309.0155,197.33176,391.76212,114.58513,589.60156,375.91702,111.68373,213.68456,0.61028373,0.38971627,0.7737025,0.22629751,1.1644213,0.74240947,317.54706,0.99574286,0.20108548,3.0696733,1.4192945,1.3765199,293.625
mol2211,O=C1OC(Cc2c(C)c(C)c(C)c(C)c12)(C(=O)OC)C(=O)OC,166.10001,9,0.44444445,0.80000001,5,2.9211915,8.8095446,1022,48,6,43,61.89418,1.4393995,20,10,0.22727273,6,44,3,10,0.22727273,35,0,14.156596,11.707107,7.2024722,4.9571066,1,320.341,23,0,0,17,0,0,0,0,6,0,0,24,17.52458,12.403259,10.706449,5.9818864,0,0.43892586,5.5849624,122,2.4008441,2.0457261,-2.0457261,0.14917366,0.15443538,118.41203,27.800856,0,0,0,14.708499,29.416998,86.033409,0,0,0,0,43.204517,5.0075121,0.71552026,0.41359252,0.14853491,0.28447977,0.58640748,0.13594484,232.24629,134.24544,48.212032,92.337532,190.33838,44.125496,2.0480001,-2.0450001,2.0480001,-2.0450001,0.14892578,0.15452322,0.71552026,0.41359252,0.14853491,0.28447977,0.58640748,0.13594484,232.24629,134.24544,48.212032,92.337532,190.33838,44.125496,0.14892578,0.15452322,19.326389,7.0869246,3.0178328,15.283124,5.5403156,2.338768,3.6814489,48.06786,30.486139,8.356657,3,0,0,0,14,40.700764,0,0,0,218.01039,51.636765,0,1.71795,0,23.236393,80.724098,0,42.975666,89.636139,0,0,0,133.30406,8.1272497,104.58631,0,0,19.113449,0,18.868406,23.236393,204.07179,78.900002,0.764144,324.58383,419.21545,2.6600001,3.9080188,-189.7137,-1378.6329,-227.3652,-9.4322004,9.4322004,-0.59143001,83.272957,13.342849,3.1805027,53.619869,0.079099052,-3.4275055,1.0645663,6.7279072,0.32726407,8.4386702,50.439365,3.4168708,-190.35522,-1365.1802,-212.17458,-9.7003098,9.7003098,-0.89377999,0.57351655,3474.5415,3.2933848,3.6621881,-177.15588,-1357.4828,-236.01547,-9.5172005,9.5172005,-0.63454002,545.80096,382.93381,162.86717,448.55936,97.2416,784.24841,333.06335,220.06664,451.18506,0.70159972,0.29840028,0.82183689,0.17816311,1.4368762,0.6102286,334.33426,1.0516992,0.22702567,3.0625458,1.924734,1.4592177,304.59375
mol1703,Oc1ccccc1C=Cc1ccccc1,147,9,0.44444445,0.80000001,5,2.9578743,7.4788661,404,18,12,27,32.059444,1.1873868,12,3,0.10714286,12,28,1,4,0.14285715,15,0,8.2980661,7.850853,4.8723245,4.6487174,0,196.24899,15,0,0,14,0,0,0,0,1,0,0,16,10.510225,9.5102253,7.3601732,6.7828231,0,0.59002918,5,72,1.6823547,0.98693573,-0.98693573,0.22021455,0.36400044,2.2085397,55.377766,0,0,10.324173,0,0,14.463444,122.54904,0,0,0,0,7.7675405,0.91493881,0.68070751,0.036520392,0.085061215,0.31929249,0.048540827,194.59879,144.78003,7.7675405,18.091713,67.910477,10.324173,0.986,-0.98699999,0.986,-0.98699999,0.22008114,0.36372846,0.91493881,0.68070751,0.036520392,0.085061215,0.31929249,0.048540827,194.59879,144.78003,7.7675405,18.091713,67.910477,10.324173,0.22008114,0.36372846,11.484375,5.915,3.5,7.6378307,3.8060186,2.1913934,1.9379817,33.443516,13.118484,6.2658944,1,0,0,1,13,0,0,0,0,178.31052,8.458519,13.566921,3.5625999,25.385227,0,0,0,6.37115,0,0,158.78867,35.286369,5.2434282,6.3476801,0,25.385227,0,11.614578,0,158.78867,35.286369,0,20.23,0.66452396,212.69051,295.32269,4.1999998,1.3136247,-98.734138,-551.81866,19.568899,-8.6619902,8.6619902,-0.074479997,45.817017,2.3877568,0.36335185,34.293259,0.023981038,-1.7947583,0.36071268,2.9922109,0.20934594,5.7590966,33.929905,1.2763824,-98.892677,-548.84851,15.3827,-8.5402098,8.5402098,-0.13677,0.32461283,2210.2961,3.3559966,1.2674111,-92.625298,-541.0993,20.41605,-8.7837296,8.7837296,-0.18252,432.19736,241.56874,190.6286,395.5069,36.690434,238.18677,188.15044,50.940128,50.036335,0.55893159,0.44106844,0.91510725,0.084892772,0.55110651,0.43533456,235.06337,0.91033816,0.0090724574,3.4177654,1.5056441,0.32554027,215.57812
mol2821,O=[N+]([O-])C1C2OC(Nc3ccccc32)(C)CC1c1ccccc1,193.5,10,0.5,1,5,2.9675457,8.7997541,1030,42,12,41,62.787445,1.531401,18,3,0.06818182,12,44,1,3,0.06818182,31,0,12.807268,10.63531,7.8070264,6.2438526,0,310.353,23,0,0,18,0,0,0,2,3,0,0,26,16.026733,12.03517,11.073099,8.0614614,0,0.46357921,5.7004399,130,1.6325147,1.7116209,-1.7116209,0.14694086,0.20119932,47.229755,42.653858,12.884399,4.9049287,0,3.1459606,0,33.211121,98.03923,0,0,0,34.06794,2.503756,0.85745937,0.60228783,0.13125025,0.14254063,0.3977122,0.011290374,238.92329,167.82205,36.571693,39.717655,110.8189,3.1459606,1.712,-1.71,1.712,-1.71,0.14719626,0.2011696,0.85745937,0.60228783,0.13125025,0.14254063,0.3977122,0.011290374,238.92329,167.82205,36.571693,39.717655,110.8189,3.1459606,0.14719626,0.2011696,16.467455,6.3786983,3.0178328,12.610372,4.8209605,2.2582171,2.6432219,48.288273,23.509726,8.6151791,1,0,0,1,18,2.503756,0,0,5.6825762,213.30511,40.6306,0,3.8143001,0,25.096367,14.981856,50.935009,6.37115,0,4.4107962,158.78867,25.337055,36.082764,8.6989098,18.085505,0,50.935009,21.232563,20.767498,177.65706,0,33.326015,67.080002,0.75059265,278.64096,413.47726,4.3930001,5.3463292,-170.02965,-1280.1152,81.875969,-8.8466797,8.8466797,0.16613001,152.36021,58.014385,-4.2501888,62.268211,0.1596846,-6.7082663,1.6385949,11.659439,0.28345248,18.619905,66.518402,4.9891286,-170.38403,-1263.4819,103.909,-8.9217196,8.9217196,-0.10181,1.5683188,3462.8481,3.3403254,5.0965967,-156.52065,-1250.4622,65.828842,-8.95327,8.95327,-0.04104,515.33881,300.91202,214.42679,451.59805,63.740753,515.16138,366.66983,86.485214,148.49155,0.583911,0.41608897,0.87631291,0.12368708,0.99965566,0.71151215,318.73376,1.0569706,0.12329325,3.165493,1.6008818,1.111504,293.625
mol1871,O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O(C)c1cc2CC[N+](C)C(CC(C)C)c2cc1OCc1ccccc1,154,12,0.66666669,2,4,3.2714117,9.4827232,1932,64,18,73,120.72193,1.653725,32,13,0.17333333,18,75,3,13,0.17333333,54,0,23.195156,17.679279,12.904854,8.6870642,0,568.58301,41,0,0,28,0,0,0,4,9,0,0,43,30.266855,19.543242,19.42083,11.036843,0,0.29130438,6.4262648,206,1.1651136e-08,3.9462795,-3.9462795,0.08835797,0.20770906,99.986588,169.01855,24.328386,0,0,20.098654,8.6190128,28.926888,98.769875,0,0,0,101.79314,18.574432,0.73849994,0.43511242,0.2111284,0.26150006,0.56488758,0.050371662,421.03027,248.06435,120.36758,149.08525,322.05118,28.717667,3.947,-3.9419999,3.947,-3.9419999,0.088421583,0.20801623,0.73849994,0.43511242,0.2111284,0.26150006,0.56488758,0.050371662,421.03027,248.06435,120.36758,149.08525,322.05118,28.717667,0.088421583,0.20801623,35.478638,16.9,10,27.328993,12.927911,7.611742,8.617239,82.235374,44.860622,14.791848,0,1,1,0,25,13.566921,13.566921,0,0,372.24402,152.27487,0,5.3490701,25.12409,21.256849,42.683342,171.2446,13.967521,87.14946,0,158.78867,22.850374,106.33539,14.82754,67.064507,21.999775,157.21582,24.025549,8.2702427,217.45172,18.439579,134.93309,183.42,0.78745079,570.11554,722.0553,6.9167399,20.543247,-335.0062,-3097.1404,-17.46969,-8.5677404,8.5677404,-1.24915,152.09776,25.914799,6.8636122,86.79567,1.0993537,-49.10181,1.1846373,10.295102,31.057356,26.808208,79.93206,21.361914,-335.95218,-3056.073,33.959389,-8.4740601,8.4740601,-1.65233,5.3090425,15654.454,5.2471323,19.753206,-307.57962,-3053.5793,-69.639557,-8.7863398,8.7863398,-1.3740799,863.18079,477.98441,385.19635,611.10071,252.08008,1886.6045,1518.4441,92.788063,368.16046,0.55374777,0.44625226,0.70796376,0.29203624,2.1856425,1.7591263,592.21368,1.0816631,0.21582462,4.1837907,2.3740356,1.9436607,525.65625
mol2909,O=[N+]([O-])c1ccc(NN=C2C(C)=CCC2C)c([N+](=O)[O-])c1,198,10,0.5,1,5,3.2104418,8.4899387,967,31,6,35,62.116219,1.7747492,14,6,0.16666667,6,36,4,7,0.19444445,26,0,11.568492,8.0938578,6.3339548,4.4592309,0,290.27899,21,0,0,13,0,0,0,4,4,0,0,22,15.568549,8.9996357,9.8967543,5.6041903,0,0.46827638,5.4594316,106,1.8998598,1.6689115,-1.6689115,0.17783867,0.1547879,50.643379,44.072067,6.6995511,8.6190128,0,13.399102,0,41.912434,31.002581,0,13.296394,0,67.862099,0,0.70717382,0.5552066,0.24454226,0.29282618,0.4447934,0.048283901,196.24542,154.0735,67.862099,81.2612,123.43311,13.399102,1.67,-1.668,1.67,-1.668,0.17784432,0.15467626,0.70717382,0.5552066,0.24454226,0.29282618,0.4447934,0.048283901,196.24542,154.0735,67.862099,81.2612,123.43311,13.399102,0.17784432,0.15467626,17.355371,7.5130072,4.260355,12.677401,5.3943815,3.0186589,3.2565114,39.823101,18.476898,7.3531113,1,0,0,1,11,9.4210396,0,0,9.4210396,150.33252,94.660301,0,3.257,0,34.816208,0,101.87002,4.4107962,19.848583,0,70.572739,18.868406,74.922272,7.83465,14.171232,16.663008,106.28081,3.185575,26.158472,89.441139,2.7567475,66.652031,116.03,0.82276887,277.50662,352.80746,2.73,8.6353178,-171.67096,-1079.9463,74.829811,-9.1183395,9.1183395,-1.57546,60.44125,21.815495,-9.5313501,31.881142,0.0069664461,-7.9653683,0.94136667,3.7982123,2.6106775,1.9980681,41.412491,7.3664289,-172.10304,-1072.4839,92.954247,-9.7469902,9.7469902,-1.58508,1.1522763,4161.2402,3.7862003,8.5792074,-154.93118,-1053.713,44.487251,-9.08916,9.08916,-1.61239,496.7912,277.80011,218.9911,342.39786,154.39334,463.92615,365.27716,58.808987,98.648994,0.55918884,0.44081116,0.68921882,0.31078115,0.93384534,0.735273,291.43164,1.1097883,0.029726358,3.423969,1.8551553,0.59033793,261.5625
mol4044,O=[N+]([O-])c1ccc2c([N+]([O-])=C(c3cccc(c3)C3=[N+]([O-])c4cc([N+](=O)[O-])ccc4C3=O)C2=O)c1,287,16,0.5,1,8,3.7240598,9.8809452,3437,65,18,44,76.888214,1.7474594,10,4,0.083333336,18,48,6,4,0.083333336,24,0,16.828344,11.773502,9.6427689,6.7974348,0,458.34198,34,0,0,22,0,0,0,4,8,0,0,38,24.308672,13.999271,16.184448,9.5656462,0,0.34983629,6.2479277,192,1.2826316,3.3761454,-3.3761454,0.082179405,0.16268021,24.509808,79.636818,4.4170794,0,13.399102,43.715244,0,61.274521,12.254904,0,0,0,94.995941,33.931049,0.49463755,0.54995233,0.3502171,0.50536245,0.45004764,0.15514535,182.09312,202.45641,128.92699,186.04134,165.67805,57.114346,3.3789999,-3.375,3.3789999,-3.375,0.081976913,0.16266666,0.49463755,0.54995233,0.3502171,0.50536245,0.45004764,0.15514535,182.09312,202.45641,128.92699,186.04134,165.67805,57.114346,0.081976913,0.16266666,25.641273,10.045184,4.4988661,17.082014,6.6023612,2.9289806,3.3171067,56.20393,18.596069,11.09272,4,0,0,0,16,61.064888,0,0,0,174.97517,124.97644,0,3.1578,0,39.153122,0,155.5423,60.466732,0,0,176.43184,0,11.02699,11.60886,69.988838,0,155.5423,12.7423,11.02699,176.43184,16.888718,0,183.28,0.8903178,368.13446,514.80719,4.099,4.1664815,-274.51321,-1971.8522,133.33839,-9.0826197,9.0826197,-2.4518499,112.93909,51.06424,-17.467983,48.287743,0.036326513,-18.281845,0.79156452,5.1011934,0.82762027,7.6580315,65.755722,5.1007814,-275.07928,-1949.8785,130.93022,-9.1616001,9.1616001,-2.44576,2.2993369,13139.399,5.3541799,3.9163625,-249.2007,-1928.0907,49.55352,-9.1144199,9.1144199,-2.44066,656.94543,308.86798,348.07742,329.36136,327.58408,1043.6649,1174.7614,39.20945,131.09642,0.47015777,0.52984226,0.50135267,0.4986473,1.5886631,1.7882175,399.6842,1.2459178,0.028073482,4.8328753,2.0766838,0.80975515,367.875
mol1274,Brc1ccc(cc1)c1oc(cc1)C=CC(=O)c1ccccc1,128.5,14,0.5,1,7,3.5471134,8.5760403,1236,29,17,35,48.708565,1.3916733,13,4,0.10810811,17,37,2,5,0.13513513,18,0,13.286011,10.505553,7.6477709,6.0534182,1,353.215,22,0,1,19,0,0,0,0,2,0,0,24,15.363597,12.656489,10.720346,8.7491493,0,0.46637034,5.5849624,112,1.3616414,1.3307234,-1.3307234,0.13990372,0.34224302,6.6692872,55.45002,16.917038,8.458519,0,0,0,73.529427,129.40918,0,0,0,13.566921,2.503756,0.94756782,0.71453935,0.052432168,0.052432168,0.28546062,0,290.43347,219.00928,16.070677,16.070677,87.494865,0,1.332,-1.33,1.332,-1.33,0.13963965,0.34210527,0.94756782,0.71453935,0.052432168,0.052432168,0.28546062,0,290.43347,219.00928,16.070677,16.070677,87.494865,0,0.13963965,0.34210527,16.84375,8.203125,4.75,12.475286,5.9816589,3.4246368,3.3919501,46.76231,18.37569,9.2148581,1,0,0,0,17,13.566921,0,0,0,255.80457,27.879314,0,5.6785002,0,5.6876111,0,0,32.496613,9.5073462,0,223.40771,17.643185,45.954094,9.2374496,33.369564,0,0,8.6343956,11.689501,211.71822,23.330795,45.954094,30.209999,0.83290762,306.50415,424.07465,5.4169998,3.5857527,-156.21629,-965.45392,51.14703,-8.5593004,8.5593004,-0.91048002,57.976948,8.4086657,-1.4459548,38.246056,0.10148703,-4.3874912,0.46133608,3.3482881,0.12507315,7.4111142,39.692013,3.5071542,-156.19498,-957.82697,28.92136,-8.5741196,8.5741196,-0.81967002,0.76571268,9689.7812,5.2376614,3.2286062,-146.96893,-950.35803,42.581718,-8.6696796,8.6696796,-0.90447998,577.94318,258.36954,319.57364,555.04431,22.898888,344.14822,425.03296,61.204105,80.88472,0.44705006,0.55294991,0.96037865,0.039621349,0.59547067,0.73542339,335.93976,1.1548281,0.030310486,4.6134953,1.3372357,0.80320525,305.85938
mol4101,O=[N+]([O-])c1cc(C#N)ccc1C=Cc1cccc(c1)C=Cc1ccc(C#N)cc1[N+](=O)[O-],298,18,0.5,1,9,3.9145432,9.683301,3439,49,18,46,74.741783,1.6248213,14,8,0.16666667,18,48,4,10,0.20833333,24,2,16.504751,13.082904,9.2435265,7.6188021,0,422.39999,32,0,0,24,0,0,0,4,4,0,0,34,23.087212,15.93251,15.405417,11.015136,0,0.35236704,6.0874629,160,1.4331973,2.0643704,-2.0643704,0.13534312,0.12512949,24.509808,117.20464,0,0,0,13.399102,0,90.201408,61.274521,0,35.484978,0,67.862099,0,0.80177128,0.62161571,0.16554293,0.19822872,0.37838429,0.032685794,328.67535,254.823,67.862099,81.2612,155.11356,13.399102,2.063,-2.0639999,2.063,-2.0639999,0.13523994,0.125,0.80177128,0.62161571,0.16554293,0.19822872,0.37838429,0.032685794,328.67535,254.823,67.862099,81.2612,155.11356,13.399102,0.13523994,0.125,26.602076,13.185255,7.7586207,16.705774,8.1434898,4.7357683,4.2513533,59.183102,19.136898,11.776526,2,0,0,0,24,35.484978,0,0,0,283.22525,81.2612,0,5.5871682,0,14.171232,0,197.19221,19.113449,0,0,176.43184,70.572739,5.513495,11.99208,14.171232,62.118713,101.87002,52.316944,5.513495,176.43184,70.572739,0,139.22,0.77733469,409.93655,543.39526,6.4109998,5.5568957,-232.63391,-1635.17,181.95097,-9.4563599,9.4563599,-1.6296999,98.171745,7.1929035,-3.2177193,60.067375,0.072728902,-10.468694,1.6688647,5.579102,0.61046147,23.590775,63.285095,5.6051183,-232.91948,-1620.703,198.04845,-9.6314602,9.6314602,-1.51679,1.8264942,15475.18,6.052794,5.3363142,-211.29483,-1596.1689,165.8687,-9.7389202,9.7389202,-1.63507,708.06866,319.67471,388.39395,558.55927,149.50945,659.48895,801.64514,68.719231,142.15616,0.45147419,0.54852581,0.78884894,0.21115105,0.93139124,1.1321573,435.93976,1.0742966,0.0072765779,5.369216,1.9694915,0.45800948,393.1875
mol3874,O=C1N(CCc2ccccc2)C(C)=CC=2OC(N)=C(C#N)C(c3ccc(OC)cc3)C1=2,264,15,0.46666667,0.875,8,3.5546374,9.6363049,2612,55,12,54,81.115822,1.5021448,23,9,0.15789473,12,57,4,9,0.15789473,40,1,17.461588,14.765066,10.029449,7.5289798,0,413.47699,31,0,0,25,0,0,0,3,3,0,0,34,21.957455,16.965891,15.028407,10.159833,0,0.36875206,6.0874629,164,1.4943372,2.2963552,-2.2963552,0.11239168,0.15150626,79.012619,97.083641,30.187557,0,0,12.949531,0,68.630783,85.784325,0,17.742489,0,22.721796,2.503756,0.90836877,0.47377661,0.060548615,0.091631234,0.52622342,0.031082617,378.44141,197.38315,25.225552,38.175083,219.23335,12.949531,2.296,-2.2969999,2.296,-2.2969999,0.11236934,0.15150195,0.90836877,0.47377661,0.060548615,0.091631234,0.52622342,0.031082617,378.44141,197.38315,25.225552,38.175083,219.23335,12.949531,0.11236934,0.15150195,24.134949,10.950521,5.2394743,17.101196,7.6629424,3.6330366,4.2272735,65.042236,31.913761,11.918953,2,0,0,1,20,31.30941,0,0,17.742489,290.60202,54.523163,0,3.7456541,43.897076,8.3830976,34.862103,66.100677,6.37115,73.438202,4.4107962,176.43184,0,38.569443,11.62884,34.862103,45.183559,0,51.813046,32.897186,195.30025,23.698362,68.709885,88.580002,0.72285855,416.61652,572.00262,3.3469999,5.9719739,-221.02106,-1821.6761,30.500071,-8.6789999,8.6789999,-0.53390002,81.346672,16.669149,-4.8289485,63.005974,0.015180541,-7.3756661,0.68122292,6.6874623,0.39085841,-5.7123151,67.834923,5.6949458,-221.45653,-1807.7854,9.5541897,-8.7490301,8.7490301,-0.77087998,0.50289673,8059.6436,4.4150157,6.0833325,-203.02188,-1790.1461,3.84742,-8.8593302,8.8593302,-0.73480999,702.10663,445.44586,256.6608,658.08173,44.02494,1022.7437,589.54987,188.78505,433.19382,0.63444185,0.36555815,0.93729591,0.062704064,1.4566785,0.83968705,444.36563,1.0135404,0.093134291,3.7492774,2.730175,1.1442012,407.95312
mol1322,s1c2ccccc2[nH0]c1C=Cc1ccccc1[N+](=O)[O-],131,10,0.5,1,5,3.2219841,8.3264742,872,28,15,30,51.384079,1.7128026,10,3,0.09375,16,32,2,4,0.125,14,0,11.209171,8.2735023,6.826098,4.5653839,0,282.323,20,0,0,15,0,0,0,2,2,0,1,22,13.949383,9.957819,9.7371836,6.6161566,0,0.49991596,5.4594316,104,1.4722539,1.3032327,-1.3032327,0.21344794,0.1991975,20.930517,55.589985,0,19.760618,0,6.6995511,0,53.204216,61.274521,0,0,0,39.613625,0,0.81984431,0.59941083,0.15409483,0.18015571,0.40058917,0.026060887,210.75986,154.09236,39.613625,46.313175,102.98067,6.6995511,1.3049999,-1.303,1.3049999,-1.303,0.21302682,0.19953953,0.81984431,0.59941083,0.15409483,0.18015571,0.40058917,0.026060887,210.75986,154.09236,39.613625,46.313175,102.98067,6.6995511,0.21302682,0.19953953,14.917356,6.8400002,3.6213019,10.544458,4.7384353,2.4717996,2.4982116,39.771931,15.78807,8.0065699,1,0,0,0,14,5.6825762,0,0,0,188.26674,56.005764,0,4.3748999,0,23.871145,0,50.935009,4.115149,0,0,144.0354,35.286369,34.034435,8.1644402,7.0856161,16.78553,50.935009,4.115149,5.6466751,141.14548,35.286369,31.277687,58.709999,0.79962236,257.07303,353.0704,4.737,5.2351708,-143.1931,-861.78094,101.98205,-8.9974604,8.9974604,-1.16765,55.067268,7.2776833,0.034129966,35.422031,0.038920492,-5.8258252,-0.16760743,3.5287108,0.23594312,8.9675303,35.387901,4.974515,-144.87637,-860.03235,94.79187,-9.0913496,9.0913496,-1.05716,1.3578424,4235.3218,3.8732016,4.712451,-131.14313,-838.45508,89.973183,-9.2560797,9.2560797,-1.31767,507.34982,277.01752,230.33229,419.0517,88.298126,361.50784,300.12299,46.685219,61.384872,0.54600888,0.45399109,0.82596207,0.17403796,0.71254164,0.59155041,283.65744,1.1285161,0.034832086,4.0594144,1.4019924,0.75762302,250.17188
mol1763,O=C1OC(=NC1=Cc1oc(cc1)c1ccc(C)cc1)c1ccccc1,149.5,15,0.46666667,0.875,8,3.6219461,8.9567041,1683,35,17,40,57.280212,1.4320053,15,4,0.093023255,17,43,3,5,0.11627907,23,0,13.600162,11.928204,7.9379191,6.4700847,0,329.35498,25,0,0,21,0,0,0,1,3,0,0,28,17.225405,14.104083,12.186673,9.159833,0,0.43513325,5.8073549,134,1.2409991,1.80671,-1.80671,0.17640521,0.25203905,29.468142,51.184631,23.61659,12.949531,0,0,14.708499,43.257484,112.50268,0,0,5.6825762,16.070677,2.503756,0.87508833,0.57708067,0.077760644,0.12491164,0.42291936,0.047151003,272.97906,180.01717,24.25701,38.965508,131.9274,14.708499,1.808,-1.807,1.808,-1.807,0.17643805,0.25179857,0.87508833,0.57708067,0.077760644,0.12491164,0.42291936,0.047151003,272.97906,180.01717,24.25701,38.965508,131.9274,14.708499,0.17643805,0.25179857,18.367348,8.3471403,4.4659748,12.184468,5.4334888,2.8659065,2.6481669,50.467896,22.508104,9.6227713,2,0,0,0,16,19.249496,0,0,0,225.73601,56.282131,0,4.5995202,0,12.560065,34.862103,0,11.819971,29.049623,0,202.70943,17.643185,33.326015,9.5929003,44.36945,16.78553,0,14.576718,8.6343956,194.07503,30.203249,33.326015,51.799999,0.73163551,311.94455,450.16266,4.7979999,1.8637884,-176.03275,-1168.3107,35.018139,-8.44277,8.44277,-1.4223599,61.231827,17.555824,-2.2441664,37.454449,0.048726935,-1.9805006,-0.59000629,3.5595219,0.22486538,3.20331,39.698616,1.6667471,-176.39462,-1163.9823,-7.6603498,-8.4940901,8.4940901,-1.3233,0.27133116,8208.4404,4.9922714,1.5780963,-163.02711,-1145.9695,5.1937099,-8.5619602,8.5619602,-1.4396,603.7724,350.74393,253.0285,540.89618,62.87624,634.14502,457.2225,97.715408,176.92249,0.5809207,0.41907927,0.89586103,0.10413897,1.0503047,0.75727624,352.62012,1.0423142,0.016634837,5.4412508,1.5268401,0.70179135,315.98438
mol1617,O=C1C(C)=C(OC(c2ccccc2)=C1C)c1ccccc1,143.5,10,0.5,1,5,3.0340407,8.5163088,874,35,12,37,46.03915,1.2443014,16,4,0.1025641,12,39,3,4,0.1025641,24,0,12.089999,11.273502,6.9337397,6.3213673,0,276.33499,21,0,0,19,0,0,0,0,2,0,0,23,14.819627,13.112519,10.18154,8.787694,0,0.48250595,5.523562,110,1.7188969,1.2380069,-1.2380069,0.15322888,0.24826576,34.426476,59.5709,0,8.458519,0,0,0,37.495354,122.54904,0,0,0,13.566921,2.503756,0.94231027,0.632209,0.057689704,0.057689704,0.367791,0,262.50027,176.11507,16.070677,16.070677,102.45589,0,1.24,-1.238,1.24,-1.238,0.15322581,0.24798061,0.94231027,0.632209,0.057689704,0.057689704,0.367791,0,262.50027,176.11507,16.070677,16.070677,102.45589,0,0.15322581,0.24798061,15.879017,7.0507812,3.3471074,10.620173,4.6113415,2.1515281,2.3320591,45.712688,20.365313,8.42418,1,0,0,0,16,13.566921,0,0,0,225.73601,27.879314,0,4.4481001,0,5.6876111,34.862103,0,6.37115,6.37115,0,186.9187,0,66.652031,8.4164,34.862103,0,0,12.7423,10.486856,176.43184,5.6876111,66.652031,26.299999,0.68913394,278.57095,400.9888,4.329,3.8681564,-142.73889,-974.70148,11.72027,-9.2601805,9.2601805,-0.19101,63.247002,5.2123642,-0.072359689,43.648975,0.0026324405,-2.397716,0.71086055,3.1745474,0.092231818,10.497622,43.721333,4.104815,-143.01849,-967.57672,-5.3555398,-9.2695704,9.2695704,-0.24484999,0.16846383,3369.7812,3.4920697,3.7877657,-133.70709,-959.44989,-0.66224003,-9.2955198,9.2955198,-0.25266999,540.68799,325.63828,215.04971,513.30566,27.382338,403.79147,266.23154,110.58858,137.55994,0.60226655,0.39773348,0.9493565,0.050643507,0.7468105,0.49239403,313.04785,0.97039449,0.13329868,3.2205102,2.013484,1.1758112,284.76562
mol26,[Si](OC(=C)c1c(C)c(C)c(C)c(C)c1C)(C)(C)C,41,8,0.5,1,4,2.8152382,8.0741701,567,30,6,44,54.003559,1.2273536,26,11,0.25,6,44,1,12,0.27272728,37,0,14.115355,12.207107,9.9200497,4.6035533,0,262.46799,18,0,0,16,0,0,0,0,1,0,0,18,14.248559,13.041451,8.0592365,5.7974348,0,0.50325835,5.1699252,92,2.8718498,0.93128026,-0.93128026,0.11434133,0.34499839,104.5778,16.989292,9.5922184,0,0,0,0,164.7348,22.301268,0,0,0,0,4.748003,0.98529774,0.59386283,0.014702276,0.014702276,0.40613717,0,318.19537,191.78407,4.748003,4.748003,131.15932,0,0.93000001,-0.93000001,0.93000001,-0.93000001,0.1139785,0.34516129,0.98529774,0.59386283,0.014702276,0.014702276,0.40613717,0,318.19537,191.78407,4.748003,4.748003,131.15932,0,0.1139785,0.34516129,16.055555,5.5510206,3.5261707,15.302099,5.2748179,3.3433652,4.4842105,51.678619,44.819382,8.6182995,0,0,0,0,16,0,0,0,0,291.23019,13.206522,0,5.0509,0,18.842514,5.4142828,0,19.113449,0,0,5.2434282,0,284.39139,8.3591995,5.4142828,0,0,19.113449,5.2434282,0,0,303.23389,9.2299995,0.6307891,322.94339,416.0947,4.033,1.0742481,-121.96098,-894.75732,-79.369331,-8.6910696,8.6910696,0.45434999,57.968136,10.412653,-2.4035461,36.292053,0.038720142,-0.50229436,-6.6746392,10.284471,0.062230065,7.6148777,38.695599,0.75728065,-122.56979,-891.07953,-84.441849,-8.9904404,8.9904404,0.080219999,0.26653376,2975.6082,3.3670511,1.0041658,-115.59626,-877.54913,-101.77249,-8.7799597,8.7799597,0.41433999,532.91302,354.92133,177.99173,530.5484,2.3646729,330.07681,165.53232,176.92958,164.54451,0.66600227,0.3339977,0.99556273,0.0044372585,0.61938214,0.31061786,342.15201,0.85459661,0.1264804,3.2752521,1.926175,1.1648134,307.125
mol909,[nH0]1(C)c2ccccc2c(c2ccccc2)c1C,111,8,0.5,1,4,2.7138939,7.9051843,468,28,15,32,37.396641,1.168645,15,3,0.088235296,16,34,0,3,0.088235296,18,0,10.143366,9.6961527,5.8824611,4.9880338,0,221.30299,17,0,0,16,0,0,0,1,0,0,0,19,11.828063,11.250712,8.287694,7.0436769,0,0.56150466,5.2479277,92,1.7834046,0.88819098,-0.88819098,0.071861923,0.39013043,66.647186,38.388474,0,0,0,0,0,33.211121,98.03923,0,0,0,0,0,1,0.55547237,0,0,0.44452763,0,236.28601,131.25035,0,0,105.03566,0,0.889,-0.88999999,0.889,-0.88999999,0.071991004,0.38988763,1,0.55547237,0,0,0.44452763,0,236.28601,131.25035,0,0,105.03566,0,0.071991004,0.38988763,12.055402,4.9382715,2.0618014,8.1611204,3.2528586,1.3286021,1.5615865,39.261894,18.378105,7.1763425,0,0,0,0,14,0,0,0,0,212.20998,13.399102,0,4.5129199,0,1.8990928,0,0,2.7567475,0,0,169.87691,0,66.223206,7.3372998,0,1.8990928,0,2.7567475,11.088251,158.78867,0,66.223206,4.9299998,0.65153188,236.28601,339.66565,4.8800001,2.412981,-106.68837,-699.30206,79.890892,-8.1867704,8.1867704,0.26025,44.85548,2.3473084,0.21932372,32.364857,0.00030983082,0.027117101,-0.01809207,3.3013794,0.81266564,6.8597183,32.145531,1.926168,-106.84294,-695.59558,61.410511,-8.2780104,8.2780104,0.079640001,0.020480728,1991.9772,3.0001884,2.4840655,-99.226784,-684.5509,58.077049,-8.1975098,8.1975098,0.12783,459.75723,298.43848,161.31877,459.52533,0.23190878,265.3118,143.5737,137.11969,121.73809,0.64912182,0.35087815,0.99949557,0.00050441577,0.57706934,0.31228155,265.21393,0.90287447,0.11300252,2.7625751,1.9172971,0.92866307,245.10938
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mol1091,O=C1C(C)C2CC(OC(=O)C)C3C1(C2O)C(O)CC1C(C)(C)CCCC31CO,119.5,8,0.5,1,4,2.8468235,9.4086971,1551,67,0,62,82.56916,1.3317608,34,10,0.15384616,0,65,2,10,0.15384616,63,0,17.350479,14.784093,10.72243,9.0417299,1,394.508,28,0,0,22,0,0,0,0,6,0,0,31,20.645901,14.938793,13.035418,9.2024136,0,0.39893496,5.9541965,166,1.9174465,2.4684067,-2.4684067,0.10504945,0.1597956,129.64772,50.993008,8.458519,0,30.972517,14.708499,0,34.805252,64.944344,0,0,0,27.133842,25.806377,0.74547392,0.39406866,0.13663048,0.25452608,0.60593134,0.1178956,288.84885,152.68982,52.94022,98.621239,234.78026,45.681019,2.471,-2.4679999,2.471,-2.4679999,0.10481586,0.15964344,0.74547392,0.39406866,0.13663048,0.25452608,0.60593134,0.1178956,288.84885,152.68982,52.94022,98.621239,234.78026,45.681019,0.10481586,0.15964344,21.240376,6.75,2.5758269,19.8717,6.2988992,2.3993146,4.4703517,66.202965,41.001038,10.264831,5,0,0,3,20,27.133842,0,0,0,252.94446,25.670774,40.700764,1.6899,76.155678,13.433075,78.130272,20.926258,17.643185,0,0,0,94.342026,133.30406,10.10264,58.724319,76.155678,17.643185,19.405949,0,94.342026,34.359333,133.30406,104.06,0.73830986,387.47006,534.33936,1.302,8.8438587,-225.72414,-2093.0012,-183.81279,-6.8569398,6.8569398,-2.49389,310.5014,159.65433,-1.0321753,87.551414,0.23132297,-5.7920198,2.8285215,26.202148,2.4929419,34.413364,88.507645,8.219594,-226.49319,-2040.74,-108.17931,-6.6220598,6.6220598,-2.9388499,1.2579641,4630.1587,3.4258633,8.1054077,-212.05539,-2059.231,-165.57416,-6.8843398,6.8843398,-2.46788,567.33032,411.41885,155.91145,427.5289,139.80141,1016.616,384.78946,255.5074,631.82654,0.72518396,0.27481601,0.75358021,0.24641977,1.7919296,0.6782459,391.65305,1.0332929,0.22051509,2.8129609,2.1441748,1.3209393,381.79688
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mol3175,Clc1ccc(Cl)c(NC(=O)C(C(F)(F)F)C(F)(F)F)c1,211,8,0.5,1,4,2.9375174,8.3760681,785,30,6,25,53.75771,2.1503084,5,5,0.2,6,25,1,5,0.2,18,0,10.753223,5.309401,5.5759702,2.6040592,0,340.04999,20,0,0,10,2,6,0,1,1,0,0,20,15.715178,6.0080719,8.9255571,3.3770101,0,0.4689956,5.321928,102,2.7908165,1.8785679,-1.8785679,0.21803933,0.17255235,4.5197463,28.280842,0,8.6190128,12.949531,0,18.091003,36.764713,59.163895,0,71.451813,0,13.566921,0.13689101,0.82352459,0.71421123,0.05404897,0.17647541,0.28578877,0.12242644,208.80002,181.08423,13.703812,44.744347,72.460136,31.040535,1.8789999,-1.881,1.8789999,-1.881,0.21820118,0.17224881,0.82352459,0.71421123,0.05404897,0.17647541,0.28578877,0.12242644,208.80002,181.08423,13.703812,44.744347,72.460136,31.040535,0.21820118,0.17224881,18.049999,6.405827,5.0578513,16.628433,5.8745594,4.6229873,4.8842363,30.537966,15.142035,6.0423336,1,0,0,1,16,13.566921,0,0,5.6825762,207.38023,19.649082,0,4.7252998,0,38.788567,23.862217,0,4.4107962,0,0,59.930767,0,170.81471,6.1371698,23.862217,89.760681,19.929829,0,27.768711,52.929554,5.2587838,78.297287,29.1,1.1534237,253.54437,294.81793,3.76052,4.2508688,-240.06958,-1223.8914,-323.83926,-9.6589003,9.6589003,-0.67495,43.542679,7.0446653,-9.1225348,16.50478,0.33626401,-6.3310828,0.39074057,1.9993722,1.2671661,17.266855,25.627316,4.8185806,-236.97974,-1208.6592,-305.98706,-10.19349,10.19349,-1.06113,0.71954346,4190.1699,3.5103016,4.4112635,-216.59947,-1174.7916,-333.83572,-9.3989296,9.3989296,-0.7094,444.65305,100.81631,343.83673,419.10602,25.547026,189.43384,646.7569,243.02042,457.32303,0.22673029,0.77326971,0.94254613,0.057453845,0.4260262,1.4545203,256.67856,1.5151211,0.0407416,2.9956403,1.4471383,0.60465646,224.4375
mol2989,[Cl-].[N+]c1ccccc1C=Cc1ccccc1,202,9,1,0,0,2.9578743,7.4788661,404,18,12,30,40.60078,1.3533593,14,3,0.1,12,30,1,4,0.13333334,17,0,9.6918535,7.850853,5.0022707,4.6487174,0,231.726,16,0,0,14,1,0,0,1,0,0,0,16,10.510225,9.5102253,7.3601732,6.7828231,0,0.54356444,5,72,5.9604645e-08,1.9148204,-1.9148204,0.18320625,0.52224219,2.2085397,46.919247,6.6995511,0,0,0,25.857038,38.973251,98.03923,0,0,0,0,42.27412,0.73893207,0.68699825,0.16198781,0.26106796,0.31300175,0.09908013,192.83981,179.28661,42.27412,68.131157,81.68438,25.857038,1.9170001,-1.915,1.9170001,-1.915,0.18309858,0.52219319,0.73893207,0.64003938,0.16198781,0.26106796,0.35996065,0.09908013,192.83981,167.03169,42.27412,68.131157,93.939278,25.857038,0.18309858,0.52219319,14.0625,7.3499999,4.4236112,10.630298,5.4429507,3.2254326,3.6162617,37.2551,13.984898,7.1784773,0,1,1,0,13,0,41.168686,17.742489,17.742489,178.31052,6.6995511,0,-0.2656,85.398682,0,0,0,6.37115,0,0,158.78867,35.286369,2.7567475,6.4360099,52.501492,0,32.897186,6.37115,2.7567475,158.78867,35.286369,0,27.639999,0.7017861,260.97098,330.19461,4.7649999,3.2915604,-111.25104,-630.03479,36.757462,-9.0990896,9.0990896,-0.18922,16.261236,2.6695719,-42.658077,1.8144975,0.021916175,-31.312719,0.19171987,3.3633831,0.49812284,8.2001467,44.472572,3.0770144,-110.52734,-614.91766,48.099972,-9.1027098,9.1027098,-0.25885999,2.9776571,3179.9839,3.7044616,5.1828675,-102.03546,-619.39679,36.607971,-9.5700598,9.5700598,-0.50160998,488.73657,235.50459,238.8203,375.69968,113.0369,451.46228,457.34085,3.3157046,5.8785653,0.48186406,0.4886483,0.7687161,0.23128392,0.92373341,0.93576151,278.62674,0.97389436,0.03318635,3.3019724,1.7009495,0.60152429,237.9375
mol3029,[S+2]([O-])([O-])([O-])[O-].[N+]C(c1ccccc1)=C([N+])c1ccccc1,204,9,0.8888889,8,1,2.8759809,7.792851,464,22,12,37,65.446808,1.7688326,16,4,0.10810811,12,37,1,5,0.13513513,24,0,12.045454,7.7735028,7.2784739,4.5713673,0,308.358,21,0,0,14,0,0,0,2,4,0,1,21,15.880469,9.3804693,9.787694,6.6329932,0,0.45371634,5.3923173,98,1.7846469e-08,3.2089863,-3.2089863,0.10936823,0.14174283,4.4170794,42.653858,0,13.399102,0,0,51.714077,49.019615,73.529427,0,16.512768,0,0,66.243912,0.6284669,0.64665288,0.20864893,0.37153313,0.35334712,0.16288419,199.53185,205.30573,66.243912,117.95799,112.18412,51.714077,3.2119999,-3.211,3.2119999,-3.211,0.10927771,0.1417004,0.6284669,0.64665288,0.20864893,0.37153313,0.35334712,0.16288419,199.53185,205.30573,66.243912,117.95799,112.18412,51.714077,0.10927771,0.1417004,19.047619,9.2091837,8.2653065,15.571851,7.4477539,6.6290746,5.522634,43.616688,23.243313,8.1835728,0,4,2,0,12,64.033043,64.033043,35.484978,35.484978,162.50203,29.911869,0,-0.3418,65.794373,96.343376,9.3141327,0,6.37115,0,0,181.94534,0,0,7.5948801,96.343376,0,65.794373,6.37115,5.513495,176.43184,0,9.3141327,123.56,0.80333233,317.48984,383.8486,2.1340001,5.7225046,-169.25621,-1127.2538,-127.66403,-8.3817596,8.3817596,-0.13446,2.0633643,45.360519,-166.63802,-66.03463,0.014254815,-68.697433,-0.67036372,8.5807686,17.499353,14.812815,100.60339,6.2847085,-170.88174,-1098.2749,55.254711,-8.70718,8.70718,-1.5749201,4.9175048,3477.5283,3.3582091,10.646378,-155.69339,-1106.4032,-116.15561,-9.3214502,9.3214502,-0.42221999,495.53751,249.71095,245.82657,332.6636,162.87392,802.07159,789.34912,3.8843803,12.722456,0.50391936,0.49608064,0.67131871,0.32868129,1.618589,1.5929149,299.54745,1.1565232,0.23495108,2.5232565,2.0513148,1.2230667,266.625
mol3900,O=C1C(C)C2CC(O)C3C1(C2O)C(O)CC1C(C)(CCCC31CO)CO,266.20001,9,0.44444445,0.80000001,5,2.8090613,9.188076,1259,66,0,58,77.81456,1.3416303,32,9,0.14754099,0,61,1,9,0.14754099,60,0,15.635515,12.991199,10.006459,8.3952827,0,368.47,26,0,0,20,0,0,0,0,6,0,0,29,19.06855,13.068549,12.20223,8.4786167,0,0.42228913,5.8579812,156,1.9076595,2.5855234,-2.5855234,0.081155263,0.15256502,100.25901,59.523781,8.458519,0,51.620865,0,0,34.805252,46.196667,0,0,0,13.566921,38.8377,0.7055344,0.37763473,0.14834209,0.2944656,0.62236524,0.1461235,249.24324,133.40654,52.404621,104.02548,219.86218,51.620865,2.586,-2.5829999,2.586,-2.5829999,0.081206493,0.15253581,0.7055344,0.37763473,0.14834209,0.2944656,0.62236524,0.1461235,249.24324,133.40654,52.404621,104.02548,219.86218,51.620865,0.081206493,0.15253581,19.322235,5.9975009,2.0699999,18.643654,5.7783184,1.9922442,4.1434221,61.349377,35.940624,9.3921747,6,0,0,5,19,13.566921,0,0,0,216.18604,8.458519,67.834602,0.091499999,126.92613,5.6876111,43.268166,41.852516,17.643185,0,0,0,94.342026,66.652031,9.2890997,23.862217,126.92613,17.643185,19.405949,0,94.342026,47.540127,66.652031,118.22,0.75092947,353.26871,490.68521,-0.49399999,3.3143702,-213.60596,-1896.8434,-283.2326,-10.06488,10.06488,0.56967998,445.27673,218.26239,-0.57637507,113.43187,0.1292028,-9.1928959,3.9099371,64.992393,3.2657967,44.577438,114.00294,2.3854573,-214.35854,-1846.5571,-207.81232,-10.53497,10.53497,0.34829,0.62395436,4176.9604,3.3668916,2.4912579,-200.63411,-1869.5669,-270.82944,-10.11085,10.11085,0.64376003,531.39728,384.90213,146.49515,355.63022,175.76706,995.35693,378.39697,238.407,616.95996,0.72432089,0.27567914,0.66923606,0.33076394,1.8730937,0.71207923,362.77383,1.0460004,0.20039566,2.8877475,1.773806,1.2927167,352.26562
mol804,O=C1OCC23CCCC1(C)C3CC(OC)C13C(=O)C(C)C(CC(OC(=O)C)C21)C3O,105.2,9,0.44444445,0.80000001,5,2.9237347,9.6072426,1848,75,0,62,85.466759,1.3784962,32,8,0.12121212,0,66,3,8,0.12121212,63,0,18.180796,15.284093,11.238877,8.7917299,1,420.50198,30,0,0,23,0,0,0,0,7,0,0,34,21.637465,15.516144,14.14059,8.9910879,0,0.38632196,6.0874629,182,1.7183424,2.5204153,-2.5204153,0.10649666,0.15490377,141.84921,63.789169,8.458519,0,10.324173,29.416998,0,34.805252,46.196667,0,0,0,40.700764,15.278809,0.75507689,0.35049805,0.14323635,0.24492311,0.64950198,0.10168675,295.09882,136.98149,55.979572,95.720741,253.83807,39.741173,2.5209999,-2.5179999,2.5209999,-2.5179999,0.10630702,0.15488483,0.75507689,0.35049805,0.14323635,0.24492311,0.64950198,0.10168675,295.09882,136.98149,55.979572,95.720741,253.83807,39.741173,0.10630702,0.15488483,21.82526,6.9978456,2.5009451,19.876862,6.3517761,2.2646623,4.2084455,67.431374,43.604626,10.688528,5,0,0,1,20,43.204517,0,0,0,259.19443,42.88303,13.566921,1.8886,25.385227,21.178539,123.99226,20.926258,17.643185,35.383869,0,0,94.342026,99.978043,10.40158,104.58631,25.385227,17.643185,19.405949,0,94.342026,42.104797,135.36191,99.129997,0.76409113,390.81955,550.32959,1.127,7.3645597,-243.93953,-2276.3586,-194.43916,-6.5459399,6.5459399,-2.1570799,288.60605,136.05534,0.32895774,85.69162,0.28515673,-9.0924263,2.0625587,32.503025,0.21183874,32.008339,85.362663,8.3817778,-244.76459,-2212.8945,-138.57964,-6.5301199,6.5301199,-2.81388,1.2271219,5119.1509,3.4891121,6.2394204,-228.55602,-2246.5332,-177.65552,-6.66748,6.66748,-2.3541,585.8222,433.02573,152.79649,439.89871,145.92349,1091.6578,384.74158,280.22922,706.91626,0.73917598,0.26082399,0.75090826,0.24909176,1.8634627,0.65675485,405.04132,1.064899,0.37939364,2.6546283,2.0401318,1.6351167,394.875
mol2154,Brc1ccc(cc1)c1oc(cc1)C=CC(=O)c1occc1,164.5,13,0.46153846,0.85714287,7,3.481447,8.4406452,1080,26,16,32,47.704498,1.4907656,11,4,0.11764706,16,34,2,5,0.14705883,16,0,12.539558,9.350853,7.1322556,5.0980763,1,343.17599,21,0,1,17,0,0,0,0,3,0,0,23,14.656489,11.242276,10.220346,7.3409014,0,0.48250595,5.523562,108,1.3675311,1.5339791,-1.5339791,0.1440284,0.29967061,4.4607477,61.158745,21.182425,8.458519,8.458519,0,0,98.03923,68.134659,0,0,0,13.566921,5.0075121,0.90628761,0.64044809,0.064390086,0.093712375,0.35955191,0.029322283,261.43433,184.74832,18.574432,27.032953,103.71896,8.458519,1.536,-1.534,1.536,-1.534,0.1438802,0.29986963,0.90628761,0.64044809,0.064390086,0.093712375,0.35955191,0.029322283,261.43433,184.74832,18.574432,27.032953,103.71896,8.458519,0.1438802,0.29986963,15.879017,7.5130072,4.260355,11.750627,5.4690051,3.0622008,3.0602016,42.710724,18.105276,8.5155468,1,0,0,0,14,13.566921,0,0,0,228.22902,38.841591,0,5.2715001,0,5.6876111,0,0,34.759857,19.014692,0,190.38458,17.643185,45.954094,8.4640503,42.876907,0,0,10.897642,11.689501,178.69508,23.330795,45.954094,43.349998,0.87594193,288.46729,391.77939,4.132,2.7446175,-157.76753,-916.96466,31.452379,-8.7494602,8.7494602,-1.16957,39.373524,6.3261356,1.8047898,26.17849,0.043214895,-6.3762674,-0.025484249,2.5620348,0.083768733,4.2891321,24.373699,2.4135528,-157.83231,-913.59344,-4.73981,-8.7106304,8.7106304,-1.00631,0.81447482,8570.1396,4.9973011,2.472496,-148.06577,-901.75,12.27477,-8.8397999,8.8397999,-1.14533,558.21088,257.35715,300.85373,498.43744,59.773411,395.30057,461.50961,43.496597,66.209068,0.46103927,0.5389607,0.89291966,0.10708035,0.70815635,0.82676578,322.32373,1.198018,0.016870786,4.1085696,1.7988912,0.53365219,286.45312
mol3390,O=C1OC(OC(=O)C1=NNc1ccc(cc1)C(=O)O)(C)C,223,12,0.5,1,6,3.3854558,8.4510403,1032,31,6,33,57.829964,1.7524232,12,6,0.17647059,6,34,4,7,0.20588236,24,0,11.24507,7.809401,5.9210567,3.5713673,0,292.24698,21,0,0,13,0,0,0,2,6,0,0,22,15.620955,8.7925291,9.7824945,4.6329932,0,0.46827638,5.4594316,108,1.7669432,2.2176073,-2.2176073,0.14516327,0.14767696,34.500408,17.061544,0,9.7275572,17.023724,14.708499,29.416998,86.514969,0,0,13.296394,0,45.708275,7.7675405,0.58427906,0.55594045,0.19394556,0.41572094,0.44405958,0.2217754,161.10088,153.28719,53.475815,114.62504,122.43873,61.149223,2.2179999,-2.2149999,2.2179999,-2.2149999,0.14517583,0.1476298,0.58427906,0.55594045,0.19394556,0.41572094,0.44405958,0.2217754,161.10088,153.28719,53.475815,114.62504,122.43873,61.149223,0.14517583,0.1476298,17.355371,7.0507812,4.7333822,12.760707,5.0976963,3.37813,3.0976288,37.893517,20.484484,7.0493608,5,0,0,3,8,36.554882,0,0,9.4210396,125.36796,62.532112,27.133842,0.98879999,0,43.881367,69.724205,25.385227,27.047791,16.663008,0,70.572739,0,69.408775,7.0721998,93.586426,16.663008,25.385227,3.185575,20.644976,70.572739,25.993139,66.652031,114.29,0.8488481,275.72592,344.28656,2.289,5.9447637,-180.6069,-1077.3236,-170.33295,-9.7479,9.7479,-1.50632,69.516594,21.025404,-1.3968624,34.304485,0.10972796,-7.3036408,-0.055172384,2.0847151,1.1176322,12.047434,35.701347,5.2144346,-181.1778,-1071.1248,-175.25674,-9.7279596,9.7279596,-1.4246401,0.97339576,4769.1929,4.0396843,5.717052,-165.25734,-1052.8441,-185.44365,-9.7344303,9.7344303,-1.56752,500.95847,262.75244,238.20601,290.56299,210.39546,582.78491,527.62634,24.546431,55.158604,0.52449948,0.47550052,0.58001417,0.41998586,1.1633399,1.0532336,283.01624,1.1623048,0.068381116,3.9278173,1.2259418,1.0271157,251.4375
mol3422,S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1)C(C)C,225.5,9,0.44444445,0.80000001,5,2.9428592,8.0476179,587,27,11,34,52.868019,1.5549418,16,4,0.11111111,11,36,0,4,0.11111111,25,0,11.391914,8.378315,7.0950913,3.3153841,0,260.36499,18,0,0,13,0,0,0,4,0,0,1,20,12.53517,9.2591486,8.7540197,4.3045306,0,0.53921634,5.321928,96,1.657818,1.2670022,-1.2670022,0.15322581,0.22761405,35.212204,71.240196,0,24.357187,0,0,0,37.495354,81.035141,18.842079,0,0,0,0,1,0.51223606,0,0,0.48776394,0,268.18216,137.37257,0,0,130.80959,0,1.2640001,-1.267,1.2640001,-1.267,0.15348101,0.2273086,1,0.51223606,0,0,0.48776394,0,268.18216,137.37257,0,0,130.80959,0,0.15348101,0.2273086,13.005,5.5510206,2.6592798,10.780306,4.5470214,2.1591828,2.723238,40.848686,25.051311,7.435761,3,0,0,0,12,18.842079,0,0,0,213.59416,24.357187,0,2.7146001,0,38.349422,3.9819686,16.804737,0,0.69307917,0,93.729416,0,116.88232,7.3362999,0,38.349422,0.69307917,3.9819686,5.513495,106.22667,16.804737,98.871574,33.950001,0.74739683,268.18216,348.36249,3.4679999,7.8406653,-125.93563,-840.24719,118.14621,-8.28901,8.28901,-0.21826001,37.252331,7.4715805,-0.83686876,29.275206,0.017940324,0.44309831,0.42851076,3.034662,0.081429638,-2.9755695,30.112074,7.3462076,-127.71759,-839.11786,69.279572,-8.9623404,8.9623404,-0.38894999,0.79897481,2728.5664,3.2372479,8.4071398,-113.63213,-816.56537,83.223137,-8.7625704,8.7625704,-0.45860001,480.5228,267.07782,213.44498,479.14719,1.3756071,337.58636,270.43478,53.632854,67.151596,0.55580676,0.44419321,0.99713725,0.0028627303,0.70253974,0.56279284,277.63638,1.026891,0.12225915,3.0763912,1.5918242,1.0756779,253.54688
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mol250,O=C1OC(OC(=O)C)c2ccccc21,70.5,7,0.42857143,0.75,4,2.6038618,7.3205299,289,19,6,22,32.888214,1.4949188,8,3,0.13043478,6,23,2,3,0.13043478,15,0,7.5197444,5.8867512,4.1539264,2.8660254,1,192.17,14,0,0,10,0,0,0,0,4,0,0,15,10.129392,6.7151785,6.6815405,3.8938468,0,0.61744827,4.9068904,72,2.0046718,1.3043681,-1.3043681,0.22749332,0.21475883,33.752377,23.535469,0,0,11.154908,29.416998,0,12.254904,36.764713,0,0,0,32.141354,0,0.59382766,0.45336077,0.17953986,0.40617231,0.54663926,0.22663246,106.30746,81.160973,32.141354,72.713264,97.859749,40.571907,1.307,-1.303,1.307,-1.303,0.22723795,0.21488872,0.59382766,0.45336077,0.17953986,0.40617231,0.54663926,0.22663246,106.30746,81.160973,32.141354,72.713264,97.859749,40.571907,0.22723795,0.21488872,10.515555,4.2448978,2.1728394,7.5733685,2.9717793,1.4883209,1.6075987,26.142344,14.493656,4.8871908,2,0,0,0,8,27.133842,0,0,0,111.76801,34.424511,0,1.5142,0,15.490929,45.861992,0,30.233366,0,0,70.572739,8.5265026,33.326015,4.6475501,69.724205,0,0,14.897653,0,70.572739,15.490929,33.326015,52.599998,0.81300157,179.02072,236.371,1.758,5.0140061,-115.85053,-585.6698,-123.29887,-10.45601,10.45601,-0.89028001,31.112448,15.720497,-2.7476766,15.280717,0.0011249237,-2.7456374,-0.078202315,1.5322325,0.15691325,-1.3439218,18.028393,4.8308229,-116.21177,-582.03925,-130.85149,-10.24139,10.24139,-0.96283001,0.76390672,1381.3235,2.6810498,4.4070454,-107.65311,-574.20154,-133.3436,-10.42746,10.42746,-0.87711,370.26907,218.39168,151.8774,245.41042,124.85867,285.43793,197.89624,66.51429,87.541687,0.58981884,0.41018113,0.6627894,0.33721063,0.77089322,0.53446603,196.53078,1.116456,0.051150672,2.6583159,1.3745873,0.6012184,172.125
mol257,Brc1c(Br)c(C)c(C)c(C)c1C,71.5,5,0.2,0.25,4,2.1339197,6.9102907,174,21,6,24,31.800268,1.3250113,12,4,0.16666667,6,24,0,4,0.16666667,18,0,10.927922,7,5.4639611,3.5,0,292.01401,12,0,2,10,0,0,0,0,0,0,0,12,9.4641018,7.4641018,5.4641018,4.309401,0,0.65002245,4.5849624,60,2.8055034,0.40385893,-0.40385893,0.087241344,0.12099408,55.689049,0,0,0,0,0,0,171.07457,0,0,0,0,0,0,1,0.75441808,0,0,0.24558194,0,226.76361,171.07457,0,0,55.689049,0,0.40599999,-0.40200001,0.40599999,-0.40200001,0.086206898,0.12189054,1,0.75441808,0,0,0.24558194,0,226.76361,171.07457,0,0,55.689049,0,0.086206898,0.12189054,10.083333,3.3950617,1.5625,12.312102,4.2237639,1.9724538,4.3336177,31.701515,15.698484,5.9796476,0,0,0,0,12,0,0,0,0,218.22208,0,0,4.5918798,0,0,0,0,12.7423,0,0,6.110209,0,225.21225,6.2238002,0,0,0,12.7423,6.110209,0,0,225.21225,0,1.0261884,226.76361,284.56177,4.6820002,2.8749597,-93.347191,-480.21228,10.04202,-9.2438698,9.2438698,-0.13896,45.113964,2.9364328,-0.29225761,35.7794,7.5726289e-06,-0.30536062,0.7218473,6.0578327,1.8088086,-0.38155749,36.071659,2.2136717,-92.975807,-477.81195,16.147579,-9.5107698,9.5107698,-0.48343,0.39558294,1984.0814,2.6066213,2.0453706,-90.087509,-475.64041,7.4053502,-9.3350401,9.3350401,-0.33557999,403.76312,173.84554,229.91757,403.76312,0,70.581284,92.426865,56.072052,21.845583,0.43056318,0.56943679,1,0,0.17480865,0.22891361,224.54941,1.3492813,0.053893983,2.2245939,1.7994897,0.51644123,216.42188
mol3753,I.O=C(OCCN(C)C)c1ccccc1,250.5,9,1,0,0,2.9976575,7.2673101,352,15,6,31,49.526337,1.5976238,16,7,0.23333333,6,30,1,7,0.23333333,23,0,11.303288,7.3009648,4.5682621,2.6606836,0,321.15799,15,0,0,11,0,0,1,1,2,0,0,14,10.388906,8.1044483,6.6983771,3.6498299,0,0.54200274,4.8073549,62,9.1269612e-08,1.2895056,-1.2895056,0.22787654,0.24052249,49.523952,44.808994,7.8321638,0,0,14.708499,0,70.987183,36.764713,53.241444,0,0,13.566921,2.503756,0.89528674,0.60238636,0.054673765,0.10471329,0.39761364,0.050039526,263.15845,177.06401,16.070677,30.779177,116.87361,14.708499,1.291,-1.29,1.291,-1.29,0.22773044,0.24031007,0.89528674,0.60238636,0.054673765,0.10471329,0.39761364,0.050039526,263.15845,177.06401,16.070677,30.779177,116.87361,14.708499,0.22773044,0.24031007,15,8.1868515,6.2222223,14.933543,8.1478577,6.1909022,8.1117592,38.082687,25.935312,7.3512354,2,0,0,0,11,13.566921,0,0,0,249.49597,17.212255,0,2.4031999,0,10.869778,10.999887,39.365837,27.047791,65.794373,0,88.215919,0,69.871078,7.04105,34.862103,3.1243138,0,3.185575,0,88.215919,47.111301,135.66545,29.540001,0.98412472,293.93762,326.33871,3.4159999,3.4471557,-122.44358,-648.76685,-46.124439,-9.4094496,9.4094496,-0.34997001,36.047199,5.648232,1.2897977,28.914375,0.0013839245,-1.8576761,0.77342951,3.6515725,1.7700191,-2.9417949,27.624578,3.2852185,-122.50912,-639.90509,-32.06876,-9.7209501,9.7209501,-0.46179,0.40625519,8921.7031,5.2706542,3.3055449,-112.20139,-633.47894,-29.519329,-9.34163,9.34163,-1.0446301,533.47589,261.62637,271.84955,490.33081,43.145115,337.75964,350.68591,10.223182,12.926278,0.49041831,0.50958169,0.91912454,0.080875471,0.63313007,0.65736037,302.11777,1.3013049,0.033800468,4.013083,1.2785587,0.73780137,246.79688
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mol4138,BrC(C1C(=O)N(N=C1C)c1ccccc1)C1(Br)C(=O)N(N=C1C)c1ccccc1,307.5,14,0.5,1,7,3.4684446,9.435442,2136,54,12,47,81.768356,1.7397523,18,6,0.12,12,50,4,6,0.12,34,0,18.961475,12.428204,10.786489,6.5207257,1,518.20898,29,0,2,21,0,0,0,4,2,0,0,32,20.758783,14.18987,13.852097,8.6537189,0,0.38828552,6,160,1.5033058,1.9855807,-1.9855807,0.13664068,0.13603289,40.822639,62.752514,0,0,0,25.899061,0,86.514969,160.77913,0,18.842079,0,27.133842,0,0.87455088,0.69372922,0.064185008,0.12544915,0.30627081,0.061264142,369.71133,293.27002,27.133842,53.032902,129.47421,25.899061,1.987,-1.988,1.987,-1.988,0.13638651,0.13581489,0.87455088,0.69372922,0.064185008,0.12544915,0.30627081,0.061264142,369.71133,293.27002,27.133842,53.032902,129.47421,25.899061,0.13638651,0.13581489,22.203125,8.859375,3.8628571,19.496557,7.7416415,3.3634255,5.2046676,61.066273,28.133726,11.770769,4,0,0,0,17,45.975922,0,0,0,308.6123,52.697266,0,4.3452001,6.0035834,16.031063,52.004757,0,4.4107962,33.326015,0,176.43184,0,164.07372,12.1937,47.724434,33.326015,10.41438,4.2803254,5.513495,176.43184,16.031063,158.56021,65.339996,0.94334304,422.74423,549.33252,4.5669999,0.80452597,-221.44807,-1728.5728,123.83267,-8.8042898,8.8042898,-0.91946,92.523697,29.446838,-3.1833401,45.377018,0.044584341,-0.47017562,0.8637743,5.7888093,0.42172113,11.002673,48.560356,0.73890322,-221.3663,-1714.9901,62.716431,-8.9895897,8.9895897,-1.10621,0.19508673,8102.6553,3.9542234,0.95845085,-204.05614,-1702.8284,71.025108,-8.8624096,8.8624096,-1.5856,665.30078,298.9617,366.33908,636.40967,28.891132,594.03687,728.2821,67.377388,134.24522,0.4493632,0.55063677,0.95657432,0.043425672,0.89288467,1.0946659,423.64734,1.2862275,0.19002509,3.7455928,2.0278449,1.6327739,402.89062
mol3427,O=C1CCC2(C)C(CCC3C2CCC2(C)C(=O)CCC32O)C1,226,10,0.5,1,5,2.9325483,8.6528368,885,50,0,50,62.121361,1.2424272,28,3,0.056603774,0,53,2,3,0.056603774,51,0,13.859722,12.596012,9.0855274,8.4536724,0,304.42999,22,0,0,19,0,0,0,0,3,0,0,25,15.750712,12.750712,10.311132,8.6564322,0,0.47938794,5.643856,134,1.6807132,1.4212216,-1.4212216,0.14790778,0.27252352,141.26936,0,16.917038,0,10.324173,0,0,52.207878,37.495354,0,0,0,27.133842,7.7675405,0.84570724,0.42510462,0.11907053,0.15429278,0.57489538,0.035222236,247.88963,124.60461,34.901382,45.225555,168.51057,10.324173,1.4220001,-1.42,1.4220001,-1.42,0.14767933,0.2725352,0.84570724,0.42510462,0.11907053,0.15429278,0.57489538,0.035222236,247.88963,124.60461,34.901382,45.225555,168.51057,10.324173,0.14767933,0.2725352,15.5232,4.7619047,1.8554688,14.249318,4.3524628,1.6906797,2.8190739,54.516205,32.525795,8.4442472,3,0,0,1,17,27.133842,0,0,0,207.71896,16.917038,13.566921,3.2822001,25.385227,11.375222,47.724434,0,13.232388,0,0,0,169.81564,66.652031,8.3200798,47.724434,25.385227,13.232388,0,0,169.81564,11.375222,66.652031,54.369999,0.70251024,293.1152,433.34598,2.2490001,2.7650635,-163.96738,-1348.6711,-149.4838,-10.13414,10.13414,0.79677999,93.180901,22.209686,-1.0627736,43.234657,0.2800521,-6.3548555,0.30040395,9.3260241,0.093893789,17.830082,44.297428,2.2902789,-164.45271,-1328.7101,-94.09523,-10.4041,10.4041,0.58867002,0.56968886,3499.6975,3.3905609,2.6362865,-154.62457,-1330.9257,-149.48373,-10.35693,10.35693,0.72788,488.79236,357.43781,131.35455,397.62347,91.168907,508.27658,186.52347,226.08327,321.75311,0.73126715,0.26873282,0.81348133,0.18651868,1.0398619,0.38160062,320.02048,0.99670142,0.19285244,2.8356125,1.5400374,1.2452583,305.4375
mol3124,Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccc(C)cc1)C#N,209,15,0.46666667,0.875,8,3.6035104,8.842783,1535,33,17,37,61.585407,1.6644704,13,6,0.15384616,17,39,1,7,0.17948718,20,1,14.396432,10.196153,8.4358692,5.1814094,0,352.849,24,0,0,18,1,0,0,4,0,0,1,26,16.940947,12.112519,11.652199,7.3264999,0,0.43739632,5.7004399,122,1.4150343,1.4560975,-1.4560975,0.12446492,0.1763294,24.015455,53.763638,20.299505,35.079182,0,0,0,69.97583,95.041069,0,31.038883,0,5.6825762,0,0.98303181,0.60239083,0.016968174,0.016968174,0.39760917,0,329.21356,201.73836,5.6825762,5.6825762,133.15778,0,1.455,-1.456,1.455,-1.456,0.12439863,0.17651099,0.98303181,0.59579611,0.016968174,0.016968174,0.40420389,0,329.21356,199.52982,5.6825762,5.6825762,135.36632,0,0.12439863,0.17651099,18.781065,9.087347,5.25,14.162863,6.7623129,3.8694966,3.9905715,49.828308,19.551691,9.976181,3,0,0,1,16,32.846104,0,0,9.4210396,252.23985,28.774267,0,5.1380038,0,37.430504,0,47.661102,4.115149,16.663008,0,166.40442,0,106.50909,9.9851704,0,64.507896,0,20.716896,30.087906,156.96149,2.7567475,103.75235,61.07,0.79409736,334.89615,444.33972,4.677,5.4506917,-168.07951,-1082.3699,158.63771,-8.5171003,8.5171003,-1.06595,65.33857,12.893853,0.95156467,44.575024,0.00016175091,-3.4784498,0.59587717,3.590699,0.5754891,3.6829555,43.623459,4.5065536,-168.84961,-1080.5717,136.24242,-8.8803902,8.8803902,-1.30147,0.80132043,9284.0898,5.1295023,4.0398765,-150.94704,-1051.3105,155.89886,-8.7573204,8.7573204,-1.46478,617.38245,302.05576,309.99542,612.94537,4.4370804,439.49115,451.35336,7.9396701,11.862215,0.48925227,0.50211245,0.99281305,0.0071869236,0.71186203,0.73107576,359.73093,1.0441732,0.001568504,5.2578225,1.5720693,0.20823261,337.92188
mol1302,O=C(Cc1ccccc1)CC(N1CCCCC1)c1occc1,129.5,11,0.45454547,0.83333331,6,3.2507505,8.6349506,1099,28,11,45,60.38084,1.3417965,23,6,0.12765957,11,47,1,6,0.12765957,35,0,12.90961,11.6459,8.1582136,6.6236091,0,297.39798,22,0,0,19,0,0,0,1,2,0,0,24,15.200459,12.916003,10.8265,8.1910715,0,0.46637034,5.5849624,110,1.5343878,1.5715135,-1.5715135,0.08878988,0.29666153,77.118034,55.773933,21.182425,0,0,0,0,70.505623,69.97583,0,0,0,13.566921,2.503756,0.94826365,0.50398833,0.051736332,0.051736332,0.4960117,0,294.55585,156.55214,16.070677,16.070677,154.07439,0,1.575,-1.569,1.575,-1.569,0.088888891,0.29700446,0.94826365,0.41904819,0.051736332,0.051736332,0.58095181,0,294.55585,130.16748,16.070677,16.070677,180.45903,0,0.088888891,0.29700446,16.84375,8.7408953,4.9967127,12.987692,6.650116,3.7646916,3.9258935,51.48024,29.997761,8.965888,2,0,0,0,17,13.566921,0,0,0,261.26752,19.420795,0,4.1039701,0,8.8119249,23.862217,36.879158,8.6343956,28.375751,0,143.40872,79.455589,0,8.6753998,33.369564,3.1243138,0,12.616364,0,237.75075,42.566769,0,33.450001,0.68117309,310.62653,436.5968,3.2839999,2.8452721,-155.91573,-1175.3864,-10.5914,-9.0934296,9.0934296,0.30643001,39.230293,7.8928413,-0.53812468,34.182796,0.031757392,-3.4213288,0.69282484,4.8673682,0.26147056,-8.437294,34.720921,2.4974277,-156.32516,-1163.1005,-10.76367,-9.0959196,9.0959196,0.076059997,0.46237335,3826.3679,3.586942,2.8907294,-145.45564,-1156.536,-25.716761,-9.1869898,9.1869898,0.16941001,545.68329,377.35953,160.91322,515.53082,30.152449,594.34125,252.47285,216.44629,341.86841,0.69153577,0.29488391,0.94474369,0.055256318,1.0891689,0.46267286,346.55878,0.95005846,0.1137058,3.0328078,2.1536627,1.0226717,313.03125
mol3043,BrCc1c(C)c(C)c(CBr)c(CBr)c1CBr,205,7,0.42857143,0.75,4,2.5055296,7.7586503,392,29,6,30,42.884197,1.4294733,14,6,0.2,6,30,0,6,0.2,24,0,15.684271,7.8284273,9.4691343,3.9142137,1,477.85999,16,0,4,12,0,0,0,0,0,0,0,16,12.292529,8.2925291,7.6161208,4.7876935,0,0.54356444,5,76,2.9618089,0.62725347,-0.62725347,0.068684585,0.13824293,94.695328,0,0,0,0,0,0,50.746593,174.49939,0,0,0,0,0,1,0.70402282,0,0,0.29597718,0,319.94131,225.24599,0,0,94.695328,0,0.62800002,-0.62800002,0.62800002,-0.62800002,0.068471335,0.13853504,1,0.70402282,0,0,0.29597718,0,319.94131,225.24599,0,0,94.695328,0,0.068471335,0.13853504,14.0625,6.0743804,2.4882812,21.531981,9.5614519,3.9979541,12.867311,42.655102,20.464897,8.3370247,0,0,0,0,16,0,0,0,0,309.9762,0,0,6.9486399,0,0,0,0,19.113449,0,0,0,0,325.42014,8.7259998,0,0,0,19.113449,0,74.951736,0,250.4684,0,1.2209141,319.94131,391.39523,6.2179999,2.0025108,-136.31313,-780.86285,7.5331802,-9.5031404,9.5031404,-0.69839001,50.545376,4.3660965,-0.35882306,35.453087,0.026477316,-0.73326182,0.5994525,7.7338204,0.027542124,2.3664412,35.811909,1.9648539,-135.46326,-777.03876,17.269381,-9.81952,9.81952,-1.14803,0.1581077,5634.4004,3.4337883,2.2203701,-132.38354,-779.6283,6.7732201,-9.6920795,9.6920795,-1.3484,508.60587,152.48924,356.11664,508.60587,0,95.763245,223.64124,203.62738,127.878,0.2998181,0.7001819,1,0,0.18828577,0.43971425,317.29129,1.5474114,0.13183253,2.1786342,2.1656344,0.79103482,308.8125
mol293,BrCC(OC(=O)C)C1OC(=O)C(OC)=C1OC,74,8,0.5,1,4,2.7979169,7.908762,503,25,0,30,50.371944,1.6790649,13,9,0.30000001,0,30,3,9,0.30000001,27,0,11.275258,6.8618073,5.931633,2.0302567,1,309.112,17,0,1,10,0,0,0,0,6,0,0,17,12.999636,7.1712084,8.0444422,2.3189318,0,0.52255934,5.0874629,80,2.7464054,1.9039029,-1.9039029,0.16806358,0.18210913,98.814903,34.123089,18.268377,8.458519,0,14.708499,14.708499,0,43.624847,0,0,0,29.637598,7.5112681,0.75332785,0.29932198,0.13766202,0.24667217,0.70067799,0.10901015,203.28973,80.773712,37.148865,66.565865,189.08189,29.416998,1.903,-1.904,1.903,-1.904,0.16815555,0.18224789,0.75332785,0.29932198,0.13766202,0.24667217,0.70067799,0.10901015,203.28973,80.773712,37.148865,66.565865,189.08189,29.416998,0.16815555,0.18224789,15.058824,6.8052931,3.4844444,14.836842,6.6984568,3.4270961,5.8461142,34.13031,25.081692,6.2216043,2,0,0,0,7,27.133842,0,0,0,177.11935,56.34906,0,0.7428,0,15.490929,104.66129,18.737934,0,81.254593,0,0,0,79.280106,6.0272002,91.723984,0,0,23.424154,0,0,34.228863,150.04785,71.059998,0.98953575,269.85559,312.38083,1.0697401,5.9534221,-161.93625,-930.73242,-207.41724,-9.2551098,9.2551098,-0.26581001,37.981125,20.980644,2.9597516,19.964808,0.004002064,-1.2707011,0.55028301,1.542926,0.23654298,-5.0615382,17.005056,5.8005247,-162.31422,-919.93085,-207.5493,-9.3754997,9.3754997,-0.49006,0.63461316,2708.9514,2.9603474,5.7470784,-151.77182,-916.44458,-206.94452,-9.3883305,9.3883305,-0.44896999,473.0097,329.8974,143.1123,387.2876,85.722115,627.79474,272.48581,186.78511,355.30893,0.69744319,0.30255678,0.81877303,0.18122695,1.3272344,0.57606816,274.86905,1.2945405,0.14364171,2.801774,1.5642053,1.061875,238.78125
mol1570,BrC1CC=C(OC1OCC)C(=O)N,141.5,7,0.42857143,0.75,4,2.6198351,7.0966196,250,17,0,25,44.321968,1.7728786,12,5,0.2,0,25,2,5,0.2,23,0,8.9123201,5.1462646,4.9865084,2.3956118,1,250.092,13,0,1,8,0,0,0,1,3,0,0,13,9.8449354,5.4307213,6.1470656,2.6902699,0,0.6193822,4.7004399,60,2.4372218,1.4750963,-1.4750963,0.18456401,0.2469254,40.54361,17.061544,8.458519,28.392935,0,12.949531,0,39.703896,43.624847,0,0,0,13.566921,11.658631,0.8232311,0.50265825,0.11680636,0.17676888,0.49734175,0.059962515,177.78535,108.5543,25.225552,38.175083,107.40614,12.949531,1.476,-1.475,1.476,-1.475,0.18428184,0.24677967,0.8232311,0.50265825,0.11680636,0.17676888,0.49734175,0.059962515,177.78535,108.5543,25.225552,38.175083,107.40614,12.949531,0.18428184,0.24677967,11.076923,5.0242214,3,11.679548,5.3222179,3.1903777,4.7816229,28.637516,18.538485,5.1971965,2,0,0,1,7,16.070677,0,0,17.742489,143.66946,23.911806,0,0.90200001,32.897186,5.2587838,58.668819,20.926258,0,5.2434282,0,17.643185,18.868406,79.280106,5.1108398,45.861992,0,0,18.050257,32.897186,36.511589,26.185041,79.280106,61.549999,0.9780978,215.96043,255.69221,0.81400001,2.6041031,-117.54959,-583.82733,-98.195053,-9.3798704,9.3798704,-0.080629997,199.7368,127.28366,-1.4201719,54.944004,0.14095283,-2.6142421,-0.13758257,18.153059,0.25306132,0.038054511,56.227108,3.8803754,-117.72037,-602.39532,-109.92967,-9.7582397,9.7582397,-0.07045,0.44192794,1879.3796,2.7413051,1.6586806,-109.58393,-596.36475,-45.285702,-8.4165001,8.4165001,-0.69079,403.2124,222.75925,180.45314,330.73505,72.477341,328.79266,266.1684,42.306099,62.624256,0.55246133,0.4475387,0.82025021,0.17974979,0.81543291,0.66011959,227.23914,1.3057504,0.12476662,2.0997567,1.8869587,0.74168277,191.53125
mol3974,O=C1NN(c2ccccc2)C(=O)C1=NNc1ccc(C)cc1,277,13,0.46153846,0.85714287,7,3.4090564,8.5987835,1143,32,12,36,58.814331,1.6337314,14,4,0.10526316,12,38,3,5,0.13157895,23,0,11.907076,9.1961527,6.7583332,4.7320509,1,294.314,22,0,0,16,0,0,0,4,2,0,0,24,15.526733,10.828063,10.647867,6.6935067,0,0.46637034,5.5849624,114,1.4883246,1.9045022,-1.9045022,0.15877914,0.13857301,19.495708,45.088024,0,17.238026,6.6995511,12.949531,12.949531,67.767296,63.483059,0,13.296394,0,31.009195,0,0.78064483,0.60541475,0.106937,0.21935518,0.39458525,0.11241819,226.3685,175.55594,31.009195,63.607811,114.42037,32.598614,1.906,-1.904,1.906,-1.904,0.15844701,0.13865547,0.78064483,0.60541475,0.106937,0.21935518,0.39458525,0.11241819,226.3685,175.55594,31.009195,63.607811,114.42037,32.598614,0.15844701,0.13865547,16.84375,7.7134986,4.1103301,11.660617,5.2377048,2.7520592,2.7761304,43.499104,19.200897,8.2438021,3,0,0,2,11,36.554882,0,0,18.842079,173.89345,45.997715,0,1.84092,20.89002,31.162542,47.724434,0,3.185575,16.663008,0,158.78867,0,38.839512,8.4307404,47.724434,16.663008,20.89002,3.185575,23.401724,158.78867,13.274315,33.326015,73.800003,0.75790238,289.97632,388.32703,2.392,1.7872118,-160.69569,-1029.5964,85.419289,-8.6328297,8.6328297,-0.86251003,79.63958,23.692545,4.6896844,46.801987,0.00029293608,-5.1672478,0.69480765,3.9448624,0.80621481,4.5050864,42.112301,1.6246976,-161.03976,-1024.0565,48.547878,-8.9744501,8.9744501,-1.00743,0.38178712,5609.1982,4.3656101,2.2893076,-145.03885,-1004.4526,48.981789,-8.59202,8.59202,-1.00188,546.07153,296.9371,249.13441,443.03519,103.03632,565.96216,474.3519,47.802704,91.610222,0.54376966,0.45623037,0.81131351,0.1886865,1.0364249,0.8686626,310.76862,1.0154777,0.0018702779,4.8655462,1.4868977,0.21041888,289.82812
mol1114,O=C1CCC2C3CCC4CCCCC4(C)C3CCC12C,120.5,9,0.44444445,0.80000001,5,2.830241,8.3768663,689,42,0,50,54.275471,1.0855094,30,2,0.03773585,0,53,1,2,0.03773585,52,0,13.288717,12.880469,9.0887175,8.884594,0,274.448,20,0,0,19,0,0,0,0,1,0,0,23,13.957819,12.957819,9.5553141,8.9779634,0,0.51481563,5.523562,120,1.6450047,0.99385083,-0.99385083,0.14033407,0.29865664,136.66289,0,8.458519,0,0,0,0,60.909191,54.89798,0,0,0,13.566921,0,0.95057505,0.47131589,0.049424928,0.049424928,0.52868408,0,260.92859,129.3741,13.566921,13.566921,145.12141,0,0.99699998,-0.99299997,0.99699998,-0.99299997,0.13941826,0.29909366,0.95057505,0.47131589,0.049424928,0.049424928,0.52868408,0,260.92859,129.3741,13.566921,13.566921,145.12141,0,0.13941826,0.29909366,13.648394,4.4967132,1.7563776,13.022482,4.279418,1.6683491,2.786432,54.245789,33.754211,8.1939878,1,0,0,0,18,13.566921,0,0,0,225.73601,8.458519,0,4.9882998,0,5.6876111,23.862217,0,17.643185,0,0,0,188.68405,66.652031,8.1351004,23.862217,0,17.643185,0,0,188.68405,5.6876111,66.652031,17.07,0.64782548,274.49551,423.64496,4.638,2.8281538,-137.39148,-1157.1182,-84.841621,-10.00443,10.00443,1.00885,83.81501,22.434034,-0.28659287,40.564476,0.016985184,-2.1556764,0.29574591,8.2984467,0.010006627,12.205324,40.851067,2.5276158,-137.78561,-1139.3049,-39.020241,-10.40062,10.40062,0.77556002,0.56258637,2889.2598,3.2446158,2.6811905,-130.50597,-1143.6133,-80.181992,-10.23983,10.23983,0.90500998,490.10681,384.33603,105.77079,458.48404,31.622774,383.18301,105.03039,278.56522,278.15262,0.78418827,0.21581171,0.93547779,0.064522207,0.78183573,0.21430102,313.80884,0.89606529,0.18816468,2.8787253,1.5064079,1.2487321,306.28125
mol1623,ClC(c1[nH0]cccc1)C(Cl)c1ccccc1[N+](=O)[O-],143.8,9,0.44444445,0.80000001,5,2.9981515,8.2163019,694,29,12,29,53.55645,1.8467742,10,4,0.13333334,12,30,1,4,0.13333334,17,0,11.252213,7.2735028,6.4065771,4.0267091,1,297.14099,19,0,0,13,2,0,0,2,2,0,0,20,13.828063,8.5436058,9.1090612,5.5580783,0,0.5023343,5.321928,94,1.9786299,1.3109243,-1.3109243,0.21032023,0.19707634,31.209358,55.313755,0,0,0,6.6995511,0,24.509808,49.019615,59.163895,0,0,39.613625,0,0.82558191,0.64891797,0.14918722,0.17441812,0.351082,0.025230901,219.21643,172.30695,39.613625,46.313175,93.222664,6.6995511,1.313,-1.311,1.313,-1.311,0.21020563,0.19679634,0.82558191,0.64891797,0.14918722,0.17441812,0.351082,0.025230901,219.21643,172.30695,39.613625,46.313175,93.222664,6.6995511,0.21020563,0.19679634,15.39,7.1358023,3.7616327,12.941504,5.93889,3.1055384,4.0451665,37.711929,14.34807,7.5439076,1,0,0,0,14,5.6825762,0,0,0,205.39893,47.330151,0,4.4408002,0,23.871145,0,50.935009,5.9423227,0,0,140.71664,9.4516554,81.054039,7.47434,7.0856161,16.78553,50.935009,15.393978,2.7567475,140.71664,0,78.297287,58.709999,0.87538457,265.5296,339.44052,3.878,7.4581165,-156.10808,-948.93048,56.319359,-10.15641,10.15641,-0.57094997,62.060341,13.104278,-0.36385968,35.004852,0.16295803,-6.4826031,1.1897177,4.8264823,0.78506625,7.7720566,35.36871,8.3604145,-154.6489,-937.27753,64.255249,-10.12454,10.12454,-0.8829,1.6200908,2571.5393,2.9418147,7.2316866,-140.30341,-926.80078,44.981339,-10.19249,10.19249,-0.70990998,462.25674,216.02304,246.23372,403.20029,59.056469,283.63824,322.81241,30.210669,39.174141,0.46732262,0.53267735,0.87224317,0.12775685,0.61359459,0.69834006,284.48163,1.1622677,0.22461075,2.5571568,1.6808223,1.2119162,255.65625
mol2428,S(C)c1cc2N(N(c3ccccc3)C(=O)c2c2c3ccccc3OCCc21)C,175.5,11,0.45454547,0.83333331,6,3.1661813,9.3721733,1740,57,18,48,73.59771,1.5332857,20,4,0.07692308,18,52,1,4,0.07692308,33,0,16.623384,13.687716,10.521012,6.6689377,1,388.491,28,0,0,23,0,0,0,2,2,0,1,32,19.250347,15.681434,13.702708,9.1910715,0,0.40790597,6,158,1.4855993,1.6788869,-1.6788869,0.16425848,0.20475769,65.963455,90.202087,0,0,0,12.949531,0,80.653206,73.529427,19.760618,0,0,13.566921,2.503756,0.91919279,0.5290966,0.044749036,0.080807194,0.47090343,0.036058161,330.1088,190.01393,16.070677,29.020208,169.11508,12.949531,1.679,-1.681,1.679,-1.681,0.16438356,0.20464009,0.91919279,0.5290966,0.044749036,0.080807194,0.47090343,0.036058161,330.1088,190.01393,16.070677,29.020208,169.11508,12.949531,0.16438356,0.20464009,19.933594,8.2625618,3.3525095,14.983788,6.1404386,2.4713049,3.2859654,60.519859,29.65814,11.256601,1,0,0,0,20,13.566921,0,0,0,294.01526,37.310909,0,4.7939701,17.003471,5.2587838,0,20.926258,30.233366,85.0075,0,182.80299,0,42.976463,11.45135,23.862217,10.999887,7.5543175,11.614578,11.884645,195.30025,26.185041,96.807899,32.779999,0.74368244,359.129,522.38824,4.7329998,3.4180353,-193.61963,-1582.191,90.459351,-8.6092501,8.6092501,-0.87184,139.90523,35.705711,-0.28947452,66.873169,0.78157747,-2.2414324,1.089795,9.056654,0.21910655,26.398315,67.162643,2.284137,-195.48615,-1575.011,45.258759,-8.8537798,8.8537798,-0.97169,0.58098513,6080.229,3.9561203,2.4936361,-179.02315,-1548.0867,50.92144,-8.7913904,8.7913904,-1.00325,621.12189,385.90195,235.21996,587.84833,33.273602,647.92938,395.40472,150.68201,252.52464,0.62129825,0.37870175,0.94642985,0.053570166,1.0431597,0.63659763,390.61612,1.05002,0.064671621,3.4858682,2.615289,0.88647771,369.98438
mol1385,O=C(OC1COC(C#N)C(OC(=O)C)C1OC(=O)C)C,133.5,8,0.5,1,4,2.8877068,8.3985548,779,28,0,35,58.250511,1.6643003,15,10,0.2857143,0,35,3,10,0.2857143,31,1,11.32146,8.0165081,5.8767591,3.1969235,1,285.25198,20,0,0,12,0,0,0,1,7,0,0,20,15.284093,8.4556656,9.3454428,3.5485475,0,0.4689956,5.321928,94,2.8755121,2.2655673,-2.2655673,0.11453398,0.15741023,94.631508,60.843117,14.714787,4.9049287,0,44.125496,0,0,0,0,17.742489,0,40.700764,10.015024,0.67032152,0.23796833,0.17629352,0.32967848,0.76203167,0.15338497,192.83682,68.458275,50.715786,94.841286,219.21983,44.125496,2.263,-2.266,2.263,-2.266,0.11444984,0.15754634,0.67032152,0.23796833,0.17629352,0.32967848,0.76203167,0.15338497,192.83682,68.458275,50.715786,94.841286,219.21983,44.125496,0.11444984,0.15754634,18.049999,8.4444447,5.7315297,14.452118,6.6763701,4.4897242,4.8243847,37.835896,27.596106,6.6815472,5,0,0,0,9,60.94701,0,0,0,164.4174,51.636765,0,-0.29611599,0,23.236393,141.4608,68.587364,0,0,0,0,0,99.978043,6.2014999,115.5862,31.059357,0,42.476345,0,0,44.162651,99.978043,111.92,0.83815539,287.6781,340.33307,-0.98351997,3.3300638,-181.82497,-1182.6636,-261.9743,-11.06747,11.06747,0.83241999,35.605686,14.586223,-4.7283111,15.09751,0.011422208,-0.57522255,0.49970192,2.5804403,0.65575171,2.8303893,19.825821,3.1997929,-182.49516,-1158.5913,-240.02039,-11.34884,11.34884,0.59495002,0.5285638,2585.2683,3.0104988,3.5879111,-167.83389,-1157.0925,-246.51582,-11.2231,11.2231,0.71779001,482.98492,360.63254,122.35239,394.69803,88.286903,816.11139,277.25052,238.28014,538.8609,0.74667454,0.25332549,0.81720567,0.18279432,1.6897244,0.57403558,293.29526,1.1421502,0.13472535,2.6302626,1.9879835,0.96543664,249.75
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mol426,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1ccccc1,83,11,0.45454547,0.83333331,6,3.1744545,8.3320932,817,29,17,32,50.37709,1.5742841,12,2,0.057142857,17,35,0,2,0.057142857,18,0,11.417238,8.350853,7.2862306,4.3600426,0,280.35501,20,0,0,15,0,0,0,4,0,0,1,23,13.363597,9.957819,9.9158163,6.2996597,0,0.51481563,5.523562,110,1.3885803,1.3468204,-1.3468204,0.1546313,0.17140777,2.2085397,46.919247,13.741035,11.190562,13.166624,0,0,2.2085397,142.30966,18.842079,0,3.8753545,0,0,0.93302733,0.65721351,0.015229622,0.06697268,0.34278646,0.05174306,237.41966,167.23563,3.8753545,17.041979,87.226006,13.166624,1.347,-1.347,1.347,-1.347,0.15441722,0.1714922,0.93302733,0.65721351,0.015229622,0.06697268,0.34278646,0.05174306,237.41966,167.23563,3.8753545,17.041979,87.226006,13.166624,0.15441722,0.1714922,13.648394,6.0117188,2.72,10.126044,4.3842001,1.9587572,2.2197304,41.701515,18.038485,8.0847893,2,0,0,1,14,18.842079,0,0,9.4210396,190.93826,24.357187,0,3.1605999,0,52.990814,0,0,3.185575,0.69307917,0,181.94534,2.3471277,32.21954,7.9970698,0,35.102585,0.69307917,5.5327024,23.401724,176.43184,0,32.21954,42.740002,0.77191991,254.46164,363.1918,3.6099999,6.1637549,-134.56447,-884.03552,183.71136,-8.5156298,8.5156298,-0.69677001,52.855694,8.9914837,2.9090734,34.212635,0.015007702,-2.6482575,-1.1271176,5.38307,0.23693743,5.3806124,31.303562,5.7331767,-136.24945,-884.51514,124.85255,-9.0377998,9.0377998,-0.57135999,0.54336929,3444.3733,3.5051045,6.5105886,-121.12352,-857.375,157.13986,-8.9722099,8.9722099,-0.98579001,492.98697,236.95486,256.0321,482.80707,10.179897,319.17819,344.87524,19.077248,25.697054,0.48065138,0.51934862,0.97935057,0.020649424,0.64743739,0.69956261,288.03073,1.0666857,0.076060936,3.4937785,1.5886737,0.96355432,262.82812
mol91,O=C1Cc2cc(C)ccc21,52.5,6,0.5,1,3,2.226959,6.3159904,112,11,6,18,22.529325,1.2516291,8,1,0.052631579,6,19,1,1,0.052631579,12,0,5.8474059,5.4391575,3.3992648,3.1951406,0,132.162,10,0,0,9,0,0,0,0,1,0,0,11,7.1378284,6.1378284,4.7708569,4.1935067,0,0.76016748,4.4594316,54,1.9696565,0.57420808,-0.57420808,0.29209211,0.50800562,32.236782,12.796158,0,8.458519,0,0,0,20.956217,38.973251,0,0,0,13.566921,0,0.89316362,0.57876712,0.10683637,0.10683637,0.42123291,0,113.42093,73.496391,13.566921,13.566921,53.491459,0,0.57300001,-0.57499999,0.57300001,-0.57499999,0.29319373,0.50782609,0.89316362,0.57876712,0.10683637,0.10683637,0.42123291,0,113.42093,73.496391,13.566921,13.566921,53.491459,0,0.29319373,0.50782609,6.6942148,2.25,1.0158731,4.6241279,1.4814855,0.64282876,0.68505788,21.976343,9.7036562,4.0031233,1,0,0,0,8,13.566921,0,0,0,99.268044,8.458519,0,1.73379,0,5.6876111,0,0,33.418941,18.868406,0,52.929554,0,33.326015,3.92135,23.862217,0,0,9.5567245,0,71.797958,5.6876111,33.326015,17.07,0.69764483,126.98785,189.44023,1.874,3.3637292,-68.550034,-314.3876,26.71545,-9.5608196,9.5608196,-0.38304001,34.221405,18.688923,-0.24717711,15.883339,4.5280933e-05,-2.0160239,-3.0532393,3.0951221,0.062566444,-0.39278573,16.130516,2.9285731,-68.719604,-313.74796,5.9770198,-9.5616503,9.5616503,-0.52960998,0.5739432,669.3241,2.250427,3.0595205,-64.258041,-307.38635,11.97676,-9.6233702,9.6233702,-0.43643001,322.73685,198.38081,124.35605,284.94165,37.795193,113.6722,71.50473,74.024765,42.167477,0.61468285,0.38531715,0.8828916,0.11710839,0.35221326,0.22155736,159.21262,0.93794274,0.036020067,2.2180645,1.3627081,0.42096543,140.90625
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mol3667,Brc1ccc(N=Nc2sc([nH0]c2C)C(=NNc2ccccc2Cl)C#N)cc1,241.5,16,0.5,1,8,3.7393661,9.1891117,2150,38,17,39,72.542709,1.8600695,12,7,0.17073171,17,41,2,9,0.21951219,21,1,17.177469,10.118802,9.6876373,4.8987174,0,459.759,27,0,1,18,1,0,0,6,0,0,1,29,19.225405,11.982763,13.062881,6.9350882,0,0.40063059,5.8579812,136,1.413064,1.6360391,-1.6360391,0.12596634,0.15875985,15.048366,76.092712,20.299505,15.318564,19.760618,0,0,92.2771,97.716606,0,49.880962,0,5.6825762,0,0.93510664,0.62629849,0.01449352,0.064893357,0.37370151,0.05039984,366.63382,245.55725,5.6825762,25.443193,146.51978,19.760618,1.6339999,-1.637,1.6339999,-1.637,0.12607099,0.15882713,0.93510664,0.62629849,0.01449352,0.064893357,0.37370151,0.05039984,366.63382,245.55725,5.6825762,25.443193,146.51978,19.760618,0.12607099,0.15882713,21.702734,10.683761,6.237401,17.862053,8.7233744,5.0628495,5.7710142,54.411514,21.068483,11.253807,5,0,0,1,15,51.688183,0,0,9.4210396,275.91528,44.149429,0,6.7222042,0,37.430504,0,47.661102,3.6863215,49.989021,0,147.70119,0,156.14951,11.34577,0,97.833908,0,20.288067,30.887009,141.14548,2.7567475,149.70644,85.790001,0.9244718,392.07703,497.32074,5.73,4.6293368,-200.68762,-1326.1141,215.61601,-8.6855602,8.6855602,-1.70848,69.4842,12.971923,1.0359287,44.285347,0.012441047,-1.9034984,0.16674677,4.135169,0.82000202,7.9125729,43.249416,5.2482586,-201.23296,-1324.7272,178.40607,-9.1147299,9.1147299,-1.85934,0.63870871,15615.57,5.8279228,5.8740625,-179.60625,-1296.9178,213.44865,-8.5687304,8.5687304,-1.8433501,681.8493,305.8493,376,640.6106,41.238693,499.75775,615.51196,70.150696,115.75423,0.44855851,0.55144149,0.93951935,0.060480662,0.73294461,0.90270972,407.54419,1.2328044,0.01092789,5.0112286,1.7840499,0.52385658,372.9375
mol2312,c1cc2c3Cc(c1)cccc3c1cccc3cccc2c31,171,7,0.2857143,0.40000001,5,2.6822507,8.5496578,744,47,20,35,33.983273,0.9709506,14,0,0,23,39,0,0,0,16,0,11.63531,11.63531,7.4331746,7.4331746,0,266.34299,21,0,0,21,0,0,0,0,0,0,0,25,13.811191,13.811191,10.415816,10.415816,0,0.51002371,5.643856,124,1.5510721,0.81781888,-0.81781888,0.076276623,0.074477449,8.5307722,51.184631,0,0,0,0,0,26.369631,147.05885,0,0,0,0,0,1,0.74386889,0,0,0.25613111,0,233.14388,173.42848,0,0,59.715405,0,0.81599998,-0.81699997,0.81599998,-0.81699997,0.075980395,0.074663401,1,0.74386889,0,0,0.25613111,0,233.14388,173.42848,0,0,59.715405,0,0.075980395,0.074663401,13.44,5.2739224,2.0663266,8.9132547,3.4184835,1.3158751,1.4509435,46.295101,15.304898,8.65975,0,0,0,0,21,0,0,0,0,223.17874,0,0,5.6125698,0,0,0,0,6.37115,18.868406,0,227.15601,0,0,9.0579996,0,0,0,6.37115,15.437786,230.58662,0,0,0,0.66851252,233.14388,398.41138,6.4709001,0.53533632,-124.81053,-913.91675,131.99088,-7.8115802,7.8115802,-1.16605,134.50336,14.798404,0.50507611,68.890648,0.76222003,0.2845633,-5.0428963,18.400734,0.017933147,36.694244,68.385574,0.35373577,-124.83987,-907.44336,128.3569,-7.84795,7.84795,-1.12029,0.057257,2570.4492,3.1065896,0.57690293,-117.10531,-899.38788,128.76711,-7.8972201,7.8972201,-1.31712,468.2392,235.39841,232.84079,468.2392,0,192.0851,190.23093,2.5576198,1.8541771,0.50273108,0.49726889,1,0,0.41022858,0.40626869,275.76782,0.95801449,0.047031645,2.8455043,2.112045,0.61709827,278.01562
mol2602,O=[N+]([O-])c1ccc(cc1)C=Cc1ccc([N+](=O)[O-])cc1,182.5,13,0.46153846,0.85714287,7,3.4913173,8.2843342,980,27,12,30,50.684467,1.6894822,10,4,0.12903225,12,31,3,5,0.16129032,16,0,10.300923,7.7735028,5.7309284,4.5534182,0,270.24399,20,0,0,14,0,0,0,2,4,0,0,21,14.53517,9.3804693,9.5585508,6.5824828,0,0.48464775,5.3923173,98,1.6103224,1.3833221,-1.3833221,0.1960212,0.18674578,49.019615,50.709927,0,0,0,13.399102,0,53.436695,24.509808,0,0,0,67.862099,0,0.68617415,0.56310397,0.26207933,0.31382585,0.436896,0.051746525,177.67604,145.80859,67.862099,81.2612,113.12865,13.399102,1.386,-1.382,1.386,-1.382,0.19552669,0.18668596,0.68617415,0.56310397,0.26207933,0.31382585,0.436896,0.051746525,177.67604,145.80859,67.862099,81.2612,113.12865,13.399102,0.19552669,0.18668596,16.371881,7.8520408,5.0578513,10.803572,5.056282,3.198921,2.7312951,36.715931,13.44407,7.2063627,0,0,0,0,14,0,0,0,0,170.55809,81.2612,0,3.6733999,0,14.171232,0,101.87002,6.37115,0,0,141.14548,35.286369,5.513495,7.5120802,14.171232,0,101.87002,6.37115,5.513495,141.14548,35.286369,0,91.639999,0.80765188,258.93726,334.60455,4.3800001,0.086429164,-156.89473,-868.57507,68.746712,-9.6882,9.6882,-1.96772,61.715733,9.3235321,-3.3260796,46.331398,7.8430203e-05,-11.021698,1.7334074,4.169282,0.9085573,0.15803336,49.657478,0.40796447,-157.20102,-864.14465,92.217812,-10.21521,10.21521,-1.4604599,0.015850458,6104.8706,4.7529168,0.096819423,-143.32191,-847.29791,44.45739,-9.8427601,9.8427601,-2.0406301,481.93512,226.31342,255.62172,308.33102,173.60411,313.67038,353.2692,29.308304,39.598824,0.46959311,0.53040689,0.639777,0.360223,0.65085602,0.73302233,274.5654,1.0950058,5.4303296e-06,4.1052785,1.4066042,0.0095665576,246.79688
mol2189,O=C(Nc1cccc2c(N)cccc12)C,166,7,0.42857143,0.75,4,2.6549256,7.5296488,348,22,10,27,40.342861,1.4941801,12,4,0.14285715,11,28,1,4,0.14285715,16,0,8.4497004,6.9641018,4.7308331,3.7380338,0,200.241,15,0,0,12,0,0,0,2,1,0,0,16,10.836499,8.1293917,7.1815405,5.2103434,0,0.59002918,5,76,2.0191188,1.205181,-1.205181,0.18432814,0.27035671,49.360016,25.592316,17.238026,8.6190128,12.949531,0,0,24.509808,49.019615,0,0,0,13.566921,6.7880106,0.8396073,0.45214257,0.098028377,0.1603927,0.54785746,0.062364321,174.33879,93.884354,20.354931,33.304462,113.7589,12.949531,1.204,-1.206,1.204,-1.206,0.18438539,0.27031508,0.8396073,0.45214257,0.098028377,0.1603927,0.54785746,0.062364321,174.33879,93.884354,20.354931,33.304462,113.7589,12.949531,0.18438539,0.27031508,11.484375,4.8884296,2.5714285,8.0483751,3.3295536,1.7106938,1.7864997,32.123516,14.076484,5.9784222,1,0,0,2,9,13.566921,0,0,23.425066,128.6765,26.348633,0,2.3803999,32.897186,23.269535,23.862217,0,0,0,0,111.00504,0,38.839512,6.2664099,23.862217,0,0,0,28.670174,138.75629,5.2587838,33.326015,55.119999,0.71036965,207.64326,281.88281,1.743,3.3333375,-105.61874,-603.31335,5.7378402,-7.94559,7.94559,-0.27480999,59.406345,8.9378557,-2.5445142,34.903339,6.6218599e-05,-2.7772057,0.47250137,5.8453827,0.11652096,9.2472,37.447857,3.4714868,-105.7976,-599.50232,12.59281,-8.0981598,8.0981598,-0.4316,0.51225227,1742.2845,2.9497354,3.0231659,-96.472176,-588.7547,-1.81661,-8.0662603,8.0662603,-0.47231001,405.93146,265.45435,140.47713,352.58301,53.348446,319.60703,169.41542,124.9772,150.1916,0.65393877,0.3460612,0.86857772,0.1314223,0.78734231,0.41734982,224.10725,0.97064483,0.0068960474,2.9288585,1.7545965,0.24321957,206.29688
mol1078,O=C(OC1CCC2(C)C(CCC3C4CCC(=CC)C4(C)CCC32)C1)C,119,13,0.46153846,0.85714287,7,3.3333342,8.9832516,1412,50,0,61,69.615753,1.1412418,36,6,0.09375,0,64,2,7,0.109375,62,0,16.64456,15.828063,10.711066,10.067116,1,344.539,25,0,0,23,0,0,0,0,2,0,0,28,17.819626,16.11252,11.881013,10.487165,0,0.43513325,5.8073549,144,1.5175248,1.4153035,-1.4153035,0.18320867,0.22050038,163.7708,13.4357,0,0,0,14.708499,0,97.059494,51.958797,0,0,0,13.566921,2.503756,0.9137848,0.46242896,0.045015402,0.08621522,0.53757107,0.041199818,326.22479,165.08897,16.070677,30.779177,191.91501,14.708499,1.415,-1.415,1.415,-1.415,0.18303888,0.2204947,0.9137848,0.46242896,0.045015402,0.08621522,0.53757107,0.041199818,326.22479,165.08897,16.070677,30.779177,191.91501,14.708499,0.18303888,0.2204947,18.367348,6.5578513,2.8359375,17.127752,6.0967441,2.630554,4.1769404,66.088547,42.22945,10.166891,1,0,0,0,22,13.566921,0,0,0,295.21997,17.212255,0,5.9071002,0,7.7454643,41.330753,0,17.643185,3.185575,0,17.643185,169.81564,133.30406,10.1038,34.862103,0,17.643185,9.6542244,0,187.45883,7.7454643,133.30406,26.299999,0.65486604,357.00397,526.12134,5.3449998,1.7235183,-177.09805,-1581.4329,-134.10344,-9.2465096,9.2465096,1.1813999,223.9579,128.79025,-3.805747,65.861786,0.01055818,-1.3202317,-0.45140123,22.816166,0.09307728,6.9408474,69.665466,1.8355746,-177.63028,-1551.3743,-79.451714,-9.5993099,9.5993099,0.79426003,0.20924979,6183.4502,4.236393,1.8235166,-167.81955,-1559.6492,-126.12157,-9.4033804,9.4033804,1.06908,619.5199,494.28912,125.23074,578.41333,41.106529,699.41913,177.20149,369.05841,522.21765,0.79785842,0.2021416,0.93364775,0.066352241,1.1289697,0.28603035,404.15289,0.89943284,0.11158482,4.0115175,1.4058406,1.3400199,383.0625
mol3849,Brc1cc2c3c(oc2c(Br)c1)[c+]cc(C)c1cc(oc13)C.[Cl+3]([O-])([O-])([O-])[O-],260.5,8,0.875,7,1,2.8357444,8.5868053,809,40,17,37,67.699387,1.8297131,11,2,0.051282052,20,39,0,2,0.051282052,19,0,17.398056,9.8867512,10.024832,5.3927345,0,506.53,26,0,2,17,1,0,0,0,6,0,0,28,19.223249,11.309036,12.041714,7.2540202,0,0.41210872,5.8073549,142,1.6267101e-08,2.0942423,-2.0942423,0.16235946,0.21920782,34.470142,15.048366,27.187349,29.171944,0,0,12.723906,117.88492,43.624847,14.74075,0,64.77565,0,5.0075121,0.77372718,0.67473888,0.19137792,0.22627281,0.32526109,0.034894872,282.12833,246.03368,69.783165,82.507072,118.60171,12.723906,2.0969999,-2.0929999,2.0969999,-2.0929999,0.16213639,0.21930243,0.77372718,0.67473888,0.19137792,0.22627281,0.32526109,0.034894872,282.12833,246.03368,69.783165,82.507072,118.60171,12.723906,0.16213639,0.21930243,20.727041,7.7879934,4.716269,20.372335,7.6492677,4.6299047,5.9935937,50.346722,23.949278,10.155833,4,0,2,0,15,64.77565,0,30.549246,0,237.3799,38.841591,0,6.4265399,0,0,100.00406,0,8.6343956,19.014692,0,116.55366,0,158.56021,9.6967001,119.01875,0,0,8.6343956,28.337732,88.215919,0,158.56021,94.559998,1.0843121,364.63538,467.1441,7.9109998,38.259201,-230.1813,-1452.5171,332.88184,-9.3438396,9.3438396,-4.0637999,49.618195,21.834915,-2.669028,25.21944,0.0030254072,-106.54737,-2.1910825,4.7347322,21.832705,0.017163629,27.888468,41.231445,-229.26741,-1430.8671,369.5986,-8.6648102,8.6648102,-4.3864398,10.452573,9562.3604,4.344902,37.597828,-215.08606,-1450.2081,21.44516,-10.13629,10.13629,-4.1621599,627.04144,256.04465,370.9968,465.30707,161.73439,536.92566,776.49634,114.95215,239.57068,0.40833768,0.59166235,0.74206746,0.25793254,0.85628414,1.2383492,389.7442,1.4588866,0.01592949,4.1061778,2.1294782,0.51824921,347.20312
mol419,O=C(OC(C)(C)C)C(c1ccccc1)C(=O)Cc1ccccc1,82.800003,10,0.5,1,5,3.1777675,8.7859459,1190,31,12,45,57.832443,1.2851654,22,10,0.2173913,12,46,2,10,0.2173913,32,0,13.782704,12.55796,7.7109962,6.8944993,1,310.39301,23,0,0,20,0,0,0,0,3,0,0,24,16.872032,14.164926,10.865992,8.9494896,0,0.43892586,5.5849624,114,2.0143116,1.6440153,-1.6440153,0.16873674,0.1877237,55.62056,46.919247,0,8.458519,0,14.708499,0,60.66011,122.54904,0,0,0,27.133842,2.503756,0.86901307,0.62869442,0.087541826,0.13098694,0.37130556,0.043445118,294.20749,212.84676,29.637598,44.346096,125.70683,14.708499,1.648,-1.643,1.648,-1.643,0.16808252,0.1880706,0.86901307,0.62869442,0.087541826,0.13098694,0.37130556,0.043445118,294.20749,212.84676,29.637598,44.346096,125.70683,14.708499,0.16808252,0.1880706,19.326389,8.909091,6.4280496,14.241593,6.4665937,4.6124101,4.0041127,52.275448,27.882553,9.2526188,2,0,0,0,18,27.133842,0,0,0,268.74442,25.670774,0,3.9236701,0,13.433075,58.724319,0,6.37115,18.868406,4.4107962,176.43184,0,99.978043,9.0180998,58.724319,0,0,10.781946,0,195.30025,13.433075,99.978043,43.369999,0.68626034,338.55356,452.29626,4.4330001,2.8432281,-165.84282,-1221.3883,-79.310638,-9.4464903,9.4464903,0.088890001,55.696621,5.9979963,-1.389402,41.017776,0.059808683,-0.250366,0.2993058,4.9709139,0.30061397,3.3508217,42.407177,2.6770015,-166.26067,-1207.6869,-63.99081,-9.3574495,9.3574495,-0.060109999,0.6076169,4302.2773,3.723002,2.7258267,-155.65402,-1201.7455,-82.496841,-9.5626898,9.5626898,0.0064599998,592.45374,363.05011,229.40366,562.99664,29.4571,598.30658,376.91022,133.64645,221.39636,0.61279064,0.38720939,0.95027947,0.049720507,1.009879,0.63618499,368.00174,0.94812673,0.15776646,2.9877126,2.69644,1.1867143,327.375
mol1327,Clc1ccc(cc1)C=C(C#N)c1scc([nH0]1)c1cccc2ccccc21,131,14,0.5,1,7,3.543684,9.0928164,1770,40,21,39,57.917473,1.4850634,13,4,0.095238097,22,42,1,5,0.11904762,18,1,15.258619,12.005553,9.3160057,6.75876,0,372.879,26,0,0,22,1,0,0,2,0,0,1,29,17.93251,14.518297,12.741515,9.7323132,0,0.42228913,5.8579812,138,1.3185568,1.2916973,-1.2916973,0.13922836,0.19998345,15.403899,64.358109,20.299505,19.760618,0,0,0,43.390331,154.10704,0,17.742489,0,5.6825762,0,0.98332304,0.64835203,0.016676938,0.016676938,0.35164794,0,335.06201,220.92244,5.6825762,5.6825762,119.82213,0,1.29,-1.2920001,1.29,-1.2920001,0.13953489,0.1996904,0.98332304,0.64835203,0.016676938,0.016676938,0.35164794,0,335.06201,220.92244,5.6825762,5.6825762,119.82213,0,0.13953489,0.1996904,19.322235,9,4.54321,14.008739,6.4343843,3.2156646,3.466831,54.668308,18.891691,10.998682,2,0,0,0,22,23.425066,0,0,0,292.69101,15.375164,0,6.7071838,0,16.78553,0,47.661102,4.115149,0,0,227.66547,17.643185,70.426331,11.0332,0,47.844887,0,20.716896,17.774433,209.89104,17.643185,70.426331,36.68,0.76798618,340.74457,485.52826,6.296,2.6892636,-172.34984,-1191.434,154.3166,-8.7258902,8.7258902,-1.0282,74.298599,4.8005457,-0.28418618,50.807171,0.028870918,-1.2865428,-0.16422011,6.3912511,0.60194993,12.43498,51.091358,3.4159091,-173.04097,-1185.5236,137.53384,-8.6819696,8.6819696,-1.11308,0.58589631,8800.0811,4.8580208,3.3057299,-157.42545,-1164.312,159.06506,-8.9306602,8.9306602,-1.34173,632.85822,308.37006,324.48816,626.9129,5.9452929,397.79739,419.23871,16.118093,21.441317,0.48726565,0.51273435,0.99060565,0.0093943523,0.62857264,0.66245282,374.89859,1.0522158,0.088373028,4.4846096,1.5470996,1.3331668,354.375
mol4198,O=[N+]([O-])c1cc(C#N)ccc1C=Cc1ccc(cc1)C=Cc1ccc(C#N)cc1[N+](=O)[O-],350,19,0.47368422,0.89999998,10,3.9975975,9.6622343,3608,49,18,46,74.741783,1.6248213,14,8,0.16666667,18,48,4,10,0.20833333,24,2,16.504751,13.082904,9.2435265,7.6188021,0,422.39999,32,0,0,24,0,0,0,4,4,0,0,34,23.087212,15.93251,15.405417,11.015136,0,0.35236704,6.0874629,160,1.3640367,2.0644035,-2.0644035,0.13534094,0.12512748,24.509808,117.20464,0,0,0,13.399102,0,77.946503,73.529427,0,35.484978,0,67.862099,0,0.80177128,0.62161571,0.16554293,0.19822872,0.37838429,0.032685794,328.67535,254.823,67.862099,81.2612,155.11356,13.399102,2.062,-2.0639999,2.062,-2.0639999,0.13530552,0.125,0.80177128,0.62161571,0.16554293,0.19822872,0.37838429,0.032685794,328.67535,254.823,67.862099,81.2612,155.11356,13.399102,0.13530552,0.125,26.602076,13.185255,7.7586207,16.705774,8.1434898,4.7357683,4.2513533,59.183102,19.136898,11.776526,2,0,0,0,24,35.484978,0,0,0,283.22525,81.2612,0,5.5871682,0,14.171232,0,197.19221,19.113449,0,0,176.43184,70.572739,5.513495,11.99208,14.171232,62.118713,101.87002,52.316944,5.513495,176.43184,70.572739,0,139.22,0.77733469,409.93655,543.39526,6.3740001,0.13303383,-232.63556,-1626.1716,181.07567,-9.1475697,9.1475697,-1.7545,97.886589,7.1986098,-3.2453048,59.343552,0.067091011,-10.08426,1.5953211,5.381216,0.4621284,24.3008,62.588856,0.382229,-232.92128,-1613.1691,197.08929,-9.6690197,9.6690197,-1.46693,0.031859092,16455.859,6.2416344,0.17070735,-211.29565,-1587.7179,165.42526,-9.5961103,9.5961103,-1.64157,717.82013,324.59021,393.22992,567.00702,150.81308,669.30499,811.62653,68.639702,142.32152,0.45218879,0.54781121,0.78990126,0.21009871,0.93241328,1.1306823,433.08319,1.0835979,0.0067686178,5.7225294,1.6061755,0.47080171,389.8125
mol3308,O=C(OC1OC(CO)C(O)C(O)C1O)C1(C)CCCC2(C)C1CCC13CC(CCC32O)C(=C)C1O,219,14,0.5,1,7,3.5564315,9.9823771,3358,84,0,75,103.54352,1.3805803,40,12,0.15189873,0,79,2,13,0.16455697,77,0,20.597897,16.689871,12.969007,10.281022,1,496.59698,35,0,0,26,0,0,0,0,9,0,0,39,25.551678,17.137465,16.359663,10.632811,0,0.34185782,6.2854023,208,1.4222498,3.8192084,-3.8192084,0.070882082,0.10273495,102.36926,62.510082,19.619715,11.154908,61.945034,14.708499,0,63.117733,68.49794,0,0,0,16.070677,49.108997,0.69765007,0.41951427,0.13894539,0.30234993,0.5804857,0.16340454,327.26965,196.79535,65.179672,141.83321,272.3075,76.653534,3.8239999,-3.8180001,3.8239999,-3.8180001,0.070868202,0.10267156,0.69765007,0.41951427,0.13894539,0.30234993,0.5804857,0.16340454,327.26965,196.79535,65.179672,141.83321,272.3075,76.653534,0.070868202,0.10267156,26.60092,8.7635508,3.4129987,25.320162,8.3291607,3.2403252,6.0255914,79.649719,48.51828,12.330317,8,0,0,6,25,16.070677,0,0,0,300.37851,17.212255,81.401527,0.38429999,152.31136,7.7454643,86.731743,20.926258,8.8215923,3.185575,0,0,150.94725,98.752823,12.25188,45.861992,152.31136,8.8215923,44.055325,0,150.94725,28.671722,98.752823,156.91,0.76717329,469.10284,647.3075,0.551,5.6983819,-293.3443,-2920.8801,-379.26834,-10.24006,10.24006,1.0023201,602.00415,329.32129,0.981354,147.64928,0.49987817,-3.5377517,-2.0971515,78.273109,3.8571165,50.558468,146.22777,4.9970779,-294.40088,-2847.4802,-287.67505,-10.2389,10.2389,0.73620999,0.86708695,9686.292,4.4164848,6.5790854,-274.94525,-2880.4805,-348.82266,-10.45991,10.45991,0.72627997,675.43256,485.26895,190.16357,501.3851,174.04744,1855.6685,726.04456,295.10538,1129.6239,0.71845657,0.2815434,0.74231708,0.25768292,2.7473781,1.0749327,486.58139,1.0730344,0.12139846,4.0087795,1.7998215,1.3967503,462.79688
mol3936,Clc1ccc(Cl)c(NN=C(c2sc3ccccc3[nH0]2)C(=O)N)c1,271,11,0.45454547,0.83333331,6,3.3116078,8.7553701,1237,34,15,33,64.642365,1.9588596,10,5,0.14285715,16,35,2,6,0.17142858,17,0,13.914009,8.0414515,8.0612488,4.0653839,0,365.24399,23,0,0,15,2,0,0,4,1,0,1,25,16.396976,9.5685492,11.041714,5.7828231,0,0.45137304,5.643856,120,1.5512158,1.7966031,-1.7966031,0.15042129,0.2029039,13.195359,47.77655,0,52.317207,0,12.949531,0,53.204216,95.928604,0,13.296394,0,19.249496,6.6511192,0.87649703,0.59869266,0.08233697,0.12350298,0.40130737,0.041166015,275.71832,188.32983,25.900616,38.850147,126.23865,12.949531,1.795,-1.796,1.795,-1.796,0.15041783,0.2032294,0.87649703,0.59869266,0.08233697,0.12350298,0.40130737,0.041166015,275.71832,188.32983,25.900616,38.850147,126.23865,12.949531,0.15041783,0.2032294,17.811199,7.9200001,4.3456788,15.094266,6.6584306,3.6313856,4.3697443,45.52993,16.33007,9.379303,3,0,0,2,13,28.670536,0,0,27.163528,202.80807,41.723797,0,3.9572001,32.897186,42.689289,23.862217,0,0.92957383,16.663008,0,133.39343,0,112.33173,9.6116104,23.862217,33.448536,0,0.92957383,63.433304,123.50229,8.0155315,109.57497,80.370003,0.89573479,314.56848,407.75909,4.0149999,3.1458836,-179.77539,-1124.7954,84.38092,-8.6757803,8.6757803,-0.98383999,65.200737,15.244245,2.4765842,38.89621,0.059569262,-5.6317658,-0.10263,3.8382707,0.77908432,7.2650738,36.419628,2.6464493,-179.7683,-1121.6655,62.56778,-9.1248999,9.1248999,-1.18712,0.48396918,6612.8638,4.2550359,2.7851505,-160.04239,-1090.8762,80.172493,-8.7605495,8.7605495,-1.25281,575.67755,277.04486,298.63272,528.86188,46.815681,497.29553,536.34436,21.587866,39.048855,0.48125005,0.51874995,0.91867727,0.081322744,0.8638438,0.93167496,336.4552,1.2108581,0.016127715,4.0638938,1.9504138,0.51609397,301.64062
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mol127,O=C1OC(=CCN=[N+]=[N-])C(OC)=C1OC,56,9,0.44444445,0.80000001,5,2.9046116,7.5005641,389,20,0,24,44.754887,1.864787,9,6,0.25,0,24,5,8,0.33333334,19,0,8.2590914,5.2844572,4.0002685,1.4469234,1,211.177,15,0,0,8,0,0,0,3,4,0,0,15,11.259149,5.7236147,7.239912,1.9082483,0,0.56650949,4.9068904,68,2.4492502,1.3498024,-1.3498024,0.24050128,0.25396663,84.877914,29.857702,16.917038,8.458519,0,0,14.708499,33.735859,9.4210396,0,0,0,16.070677,5.0075121,0.8366313,0.29323757,0.096223377,0.16336869,0.70676243,0.06714531,183.26807,64.235085,21.07819,35.78669,154.81967,14.708499,1.35,-1.349,1.35,-1.349,0.24074075,0.25426242,0.8366313,0.29323757,0.096223377,0.16336869,0.70676243,0.06714531,183.26807,64.235085,21.07819,35.78669,154.81967,14.708499,0.24074075,0.25426242,13.066667,6.5540166,3.2256,9.5516529,4.6729436,2.2530558,2.9756224,26.589136,17.204863,5.0819125,3,0,0,0,4,44.468914,0,0,0,107.42486,60.754829,0,1.2418,0,7.7454643,56.861881,18.439579,0,103.16103,0,64.507896,0,0,4.9232001,56.861881,16.663008,46.864708,15.730285,0,17.643185,26.185041,70.767738,69.480003,0.85539341,219.05476,246.87703,-0.046259999,4.5705786,-132.0865,-670.17548,-14.55179,-9.0451002,9.0451002,-0.94310999,37.307579,21.075945,4.4785843,18.672697,0.00095869898,-2.0104351,0.25344232,0.68243259,0.63090003,-3.3778982,14.194112,4.5097275,-132.56015,-667.33337,-44.629589,-9.0505505,9.0505505,-0.96210998,0.45149094,2180.5671,3.2133751,4.4032383,-118.9793,-652.4303,-31.76265,-9.1087999,9.1087999,-0.94787002,416.43973,276.36005,140.07968,356.40555,60.034191,373.08606,188.96748,136.28036,184.11858,0.66362554,0.33637443,0.85583943,0.14416057,0.89589453,0.45376912,221.88333,1.1376538,0.024139587,2.9369643,1.5355861,0.45631379,185.625
mol3845,Cl.N(CCc1ccccc1)CCc1ccccc1,260,12,1,0,0,3.3875155,7.8024049,668,18,12,38,48.982685,1.289018,20,6,0.15789473,12,38,0,6,0.15789473,26,0,11.326674,9.6019297,6.2355809,5.5284739,0,261.79599,18,0,0,16,1,0,0,1,0,0,0,18,11.761302,11.054195,8.4494896,7.4494896,0,0.50325835,5.1699252,78,7.5437129e-08,1.1871119,-1.1871119,0.12248185,0.26564774,34.123089,42.653858,16.592377,0,0,0,0,48.204357,122.54904,36.07946,0,0,0,0.13689101,0.9995442,0.68912029,0.00045578819,0.00045578819,0.31087971,0,300.20218,206.96974,0.13689101,0.13689101,93.369324,0,1.191,-1.1900001,1.191,-1.1900001,0.12174643,0.2647059,0.9995442,0.60127074,0.00045578819,0.00045578819,0.39872926,0,300.20218,180.5851,0.13689101,0.13689101,119.75397,0,0.12174643,0.2647059,16.055555,9.8684807,6.6666665,13.176654,7.9979467,5.3529859,5.8547878,44.77586,22.944139,8.1982594,1,0,0,1,17,0,0,0,0,275.88672,0,5.6825762,3.8633399,18.01075,0,0,36.879158,6.37115,37.736813,0,176.43184,0,52.501492,8.0126696,0,0,18.01075,6.37115,0,214.16866,36.879158,52.501492,12.03,0.6772688,300.33908,386.54666,4.7449999,1.1206949,-125.97084,-727.4115,13.26429,-9.3446703,9.3446703,0.45596999,37.722607,4.3789215,1.0019408,37.98682,0.0038886585,-0.15204871,0.13286862,6.3793015,5.2194719,-11.159197,36.984882,1.0685204,-125.33883,-722.71942,30.88728,-9.2921495,9.2921495,0.20649,0.12346743,11567.481,6.6471872,1.1487924,-116.34795,-710.42078,18.65938,-9.3960505,9.3960505,0.31997001,652.18756,346.20691,300.60834,647.29724,4.8903484,412.33243,357.72394,45.598568,54.608501,0.5308395,0.46092314,0.99250162,0.007498377,0.6322298,0.54849857,334.61398,0.95469767,0.025380999,5.0611925,2.2597606,0.80631965,274.21875
mol792,O=C1Cc2c1c(OC)ccc2OC,105,7,0.42857143,0.75,4,2.4850113,7.1105638,232,19,6,23,32.848476,1.4281946,10,4,0.16666667,6,24,1,4,0.16666667,17,0,7.5865521,6.3618073,4.0466595,2.6177905,0,178.187,13,0,0,10,0,0,0,0,3,0,0,14,9.4222851,7.0080719,6.2743869,3.4663265,0,0.64772749,4.8073549,68,2.0471382,1.0439037,-1.0439037,0.16319208,0.33298847,69.435936,53.248665,0,8.458519,0,0,0,24.509808,0,0,0,0,13.566921,5.0075121,0.8933897,0.24728745,0.10661031,0.10661031,0.75271255,0,155.65294,43.08424,18.574432,18.574432,131.14313,0,1.043,-1.045,1.043,-1.045,0.16299137,0.33301434,0.8933897,0.24728745,0.10661031,0.10661031,0.75271255,0,155.65294,43.08424,18.574432,18.574432,131.14313,0,0.16299137,0.33301434,9.5510206,3.6300001,1.4268727,7.2521281,2.6864948,1.0331333,1.4986773,26.673929,15.72207,4.8321223,1,0,0,0,7,13.566921,0,0,0,123.15942,30.38307,0,1.44257,21.999775,5.6876111,0,0,30.233366,89.636139,0,35.286369,0,10.486856,4.75805,23.862217,21.999775,0,16.858006,0,54.154774,5.6876111,70.767738,35.529999,0.75762296,174.22737,235.19218,1.447,5.2175064,-103.05384,-519.44629,-37.312149,-8.9115496,8.9115496,-0.39271,55.266506,31.209803,-0.10013032,23.802767,1.1231062e-05,-5.0329571,-2.4261851,2.9801044,0.013563957,-0.29999298,23.902897,4.8794575,-103.41942,-517.88147,-64.454102,-8.7946301,8.7946301,-0.49265999,1.0480644,1215.4082,2.6116986,4.572608,-96.171219,-509.6384,-52.173649,-8.9466295,8.9466295,-0.42059001,376.44403,298.64731,77.796722,325.30045,51.14357,311.48914,81.297577,220.85057,230.19156,0.79333788,0.20666213,0.86414033,0.1358597,0.82745141,0.21596193,200.07094,1.0202154,0.03348092,2.5132425,1.7839993,0.45986786,174.65625
mol2542,Clc1cc2c(cc1Cl)C(O)OC2=O,179.5,6,0.33333334,0.5,4,2.3612239,7.1222939,220,20,6,17,30.731981,1.8077636,4,1,0.055555556,6,18,1,1,0.055555556,11,0,7.7635479,4.2320509,4.2294188,2.1933756,0,219.02299,13,0,0,8,2,0,0,0,3,0,0,14,9.5854216,4.878315,6.0922241,2.9663265,0,0.64772749,4.8073549,70,2.1249423,1.1248603,-1.1248603,0.26382217,0.32262763,2.2085397,24.044191,0,11.154908,10.324173,14.708499,0,24.509808,59.163895,0,0,0,16.070677,7.7675405,0.71244335,0.63260084,0.14026423,0.28755662,0.36739919,0.14729241,121.08134,107.51192,23.838217,48.870888,62.440311,25.032671,1.126,-1.125,1.126,-1.125,0.26376554,0.32266667,0.71244335,0.63260084,0.14026423,0.28755662,0.36739919,0.14729241,121.08134,107.51192,23.838217,48.870888,62.440311,25.032671,0.26376554,0.32266667,9.5510206,3.2925169,1.5306122,9.1649342,3.1478162,1.4588022,2.2191947,23.513172,8.0868282,4.7710166,2,0,0,1,9,13.566921,0,0,0,118.94595,17.212255,13.566921,2.3027999,25.385227,7.7454643,10.999887,0,30.233366,0,0,42.287582,8.5265026,78.297287,4.7628298,34.862103,25.385227,0,14.897653,7.0012131,35.286369,7.7454643,78.297287,46.529999,1.0134956,169.95222,216.10652,2.425,2.9420297,-120.89351,-534.72516,-103.47755,-10.1537,10.1537,-1.2356,24.493164,10.602019,-2.0746751,13.774795,0.0020576294,-4.0637431,0.092182092,1.5386748,0.18448809,-1.5165641,15.849469,3.0771694,-119.46257,-530.37054,-111.28194,-10.4307,10.4307,-1.47221,0.51745671,1670.2961,2.7615435,3.319984,-109.43989,-521.57184,-106.49763,-9.7189102,9.7189102,-1.11922,354.78445,131.01317,223.77127,234.88298,119.90147,147.52083,251.74269,92.758102,104.22186,0.36927542,0.63072461,0.66204417,0.33795583,0.41580412,0.70956516,188.69254,1.307722,0.039629512,2.0517039,1.5400316,0.40843606,167.48438
mol1044,O=C1C(=CC(CC)C(=O)O)C2CCC1(C)C2(C)C,118,7,0.42857143,0.75,4,2.7364006,8.0669947,554,33,0,40,51.411381,1.2852845,22,8,0.19512194,0,41,3,9,0.21951219,38,0,11.617082,10.353372,6.7470455,6.1151905,1,250.338,18,0,0,15,0,0,0,0,3,0,0,19,13.715178,10.715178,8.2530546,6.5210037,0,0.52150291,5.2479277,100,2.1783907,1.3358531,-1.3358531,0.19948879,0.24765205,85.307716,4.2653861,0,8.458519,10.324173,14.708499,0,28.312479,87.245613,0,0,0,27.133842,7.7675405,0.78088176,0.55007821,0.12759908,0.21911827,0.44992176,0.091519184,213.58972,150.45947,34.901382,59.934055,123.0643,25.032671,1.3380001,-1.3380001,1.3380001,-1.3380001,0.19880418,0.24738416,0.78088176,0.55007821,0.12759908,0.21911827,0.44992176,0.091519184,213.58972,150.45947,34.901382,59.934055,123.0643,25.032671,0.19880418,0.24738416,14.409972,4.528616,1.8962963,12.368319,3.8497443,1.6005753,2.6452703,43.475445,25.966555,6.9739699,3,0,0,2,13,13.566921,0,0,0,187.49339,23.167019,27.133842,3.0488,0,13.433075,47.724434,25.385227,8.8215923,3.185575,0,17.643185,56.605217,133.30406,6.91188,47.724434,0,34.206818,3.185575,0,74.248398,13.433075,133.30406,54.369999,0.70020747,273.52377,357.51974,2.437,5.0238247,-137.82658,-969.03998,34.621422,-8.7359104,8.7359104,0.10633,228.3485,153.62381,0.37381878,49.601326,0.056432933,-6.2618942,-4.2094755,32.664524,0.11690484,-3.2358112,49.197044,4.2162204,-138.30141,-953.99738,54.131802,-9.4611998,9.4611998,-0.01419,0.79891592,2221.6223,2.9790084,6.9157691,-129.88118,-946.43268,-56.304539,-9.3485403,9.3485403,-1.1939,455.10379,298.18176,156.92203,346.05103,109.05276,398.96722,209.96167,141.25975,189.00555,0.65519512,0.34480491,0.76037824,0.23962173,0.87665105,0.46134895,289.49545,0.96801591,0.22006904,2.6086352,1.5510283,1.2237504,258.60938
mol2807,Clc1ccc(cc1)C=C1N=C(OC1=O)c1ccccc1,192.5,12,0.5,1,6,3.2958593,8.3204279,875,27,12,30,47.987438,1.5995812,10,2,0.0625,12,32,3,3,0.09375,17,0,11.171106,8.7735023,6.4359336,4.809401,0,283.71399,20,0,0,16,1,0,0,1,2,0,0,22,13.949383,10.53517,9.7203465,6.932653,0,0.49991596,5.4594316,104,1.4843547,1.333717,-1.333717,0.23889051,0.19275247,6.7282863,42.653858,6.6995511,12.949531,0,0,14.708499,38.973251,115.36627,0,0,5.6825762,16.070677,0,0.85967207,0.67771649,0.083720289,0.14032792,0.32228351,0.056607619,223.37076,176.09277,21.753254,36.461754,83.739731,14.708499,1.3329999,-1.335,1.3329999,-1.335,0.23930983,0.19250937,0.85967207,0.67771649,0.083720289,0.14032792,0.32228351,0.056607619,223.37076,176.09277,21.753254,36.461754,83.739731,14.708499,0.23930983,0.19250937,14.917356,6.8400002,3.8144045,10.81487,4.8675213,2.6776109,2.6320803,39.711929,15.54607,7.877461,2,0,0,0,14,19.249496,0,0,0,196.60371,36.861336,0,3.7107999,0,12.560065,34.862103,0,6.37115,19.542276,0,162.28926,17.643185,39.148643,7.8839998,34.862103,16.78553,0,9.1278973,3.5006065,158.78867,30.203249,39.148643,38.66,0.79026592,259.83252,359.0108,4.5380001,3.1701288,-147.65752,-859.17163,28.421209,-9.3582897,9.3582897,-1.23607,56.230789,13.746696,0.59874064,34.461304,0.0045445687,-1.7686509,-0.26252955,2.6271999,0.11868959,5.6535764,33.86256,3.7048018,-147.04745,-855.36932,-0.64916998,-9.3255596,9.3255596,-1.25106,0.59988028,5158.8296,4.2641768,2.4461091,-135.03445,-840.72058,9.4660702,-9.31775,9.31775,-1.27293,511.90137,238.72858,273.17279,450.46094,61.440445,318.22519,364.68567,34.444221,46.460491,0.46635658,0.53364342,0.87997603,0.12002399,0.62165332,0.71241397,284.70309,1.0970755,0.040325727,4.1298733,1.2117517,0.82933086,258.60938
mol4162,S=C1SC(=Cc2cccc(c2)C=C2SC(=S)NC2=O)C(=O)N1,316,12,0.5,1,6,3.3714092,8.6046953,1145,29,6,30,57.903748,1.930125,8,2,0.0625,6,32,6,4,0.125,20,0,14.179578,7.4641018,8.5585508,3.4760678,0,364.49399,22,0,0,14,0,0,0,2,2,0,4,24,15.68987,8.8614426,10.50804,4.932653,0,0.46637034,5.5849624,116,1.4772249,1.6781149,-1.6781149,0.15652943,0.19432305,21.303349,33.961517,62.769024,17.238026,0,25.899061,0,41.181789,76.28595,0,0,0,27.133842,0.27378201,0.82582152,0.4733772,0.089553833,0.17417848,0.52662277,0.084624641,252.73965,144.87537,27.407623,53.306686,161.17097,25.899061,1.681,-1.6799999,1.681,-1.6799999,0.15645449,0.19404761,0.82582152,0.4733772,0.089553833,0.17417848,0.52662277,0.084624641,252.73965,144.87537,27.407623,53.306686,161.17097,25.899061,0.15645449,0.19404761,16.84375,7.2664361,4.3083901,15.776988,6.7840919,4.0129175,4.8651152,45.378345,18.821655,9.455513,4,0,0,2,12,89.902863,0,0,11.365152,147.15848,47.202412,0,1.7522,36.0215,10.517568,47.724434,0,6.37115,3.1014678,0,70.572739,35.286369,154.82314,9.9063396,47.724434,0,36.0215,9.4726181,0,70.572739,45.803936,154.82314,122.38,0.92625791,306.04633,393.51242,2.869,2.2169271,-161.84955,-1015.7261,57.433578,-9.1501503,9.1501503,-1.50685,47.340824,13.167804,-0.82736504,18.841219,0.02041305,-3.3160794,-0.57887733,1.9818827,0.5383448,13.908383,19.668583,2.5661774,-168.00652,-1021.207,26.497589,-9.5771103,9.5771103,-1.29124,0.33157507,7838.2549,4.6372924,3.2091305,-148.94209,-985.94128,72.429428,-9.4863396,9.4863396,-2.00244,559.91895,365.30246,194.61649,481.9679,77.951042,614.07343,326.95569,170.68596,287.11771,0.65242022,0.34757975,0.86078155,0.13921845,1.0967184,0.58393401,328.95944,1.230749,0.10248254,3.5952144,1.5322902,1.1509322,296.15625
mol3602,FC(F)(F)C(C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)C(F)(F)F,238,11,0.45454547,0.83333331,6,3.3031578,9.1302986,1601,44,6,39,77.156952,1.9783833,13,8,0.2,6,40,3,8,0.2,31,0,13.442812,8.9641018,7.1368847,3.7767091,1,381.276,26,0,0,15,0,6,0,3,2,0,0,27,19.861443,9.9996357,11.853078,4.9711971,0,0.40176207,5.7548876,138,2.147999,2.5728877,-2.5728877,0.15919922,0.12439597,55.530556,32.291866,6.6995511,8.6190128,12.949531,12.949531,18.091003,43.257484,36.764713,0,71.451813,0,27.133842,0.13689101,0.78132528,0.54850572,0.083684437,0.21867472,0.45149428,0.13499029,254.61501,178.74475,27.270733,71.260796,147.13106,43.990067,2.5739999,-2.5780001,2.5739999,-2.5780001,0.15928516,0.12412723,0.78132528,0.54850572,0.083684437,0.21867472,0.45149428,0.13499029,254.61501,178.74475,27.270733,71.260796,147.13106,43.990067,0.15928516,0.12412723,22.29081,8.1632652,4.8994083,16.680424,6.0324883,3.5881608,3.8701718,43.314308,26.645691,7.9267426,2,0,0,1,16,27.133842,0,0,5.6825762,234.10175,45.997715,0,2.9684999,21.012543,29.038391,47.724434,0,4.4107962,38.410683,0,88.215919,0,125.84344,7.8133702,47.724434,92.762474,40.942371,5.513495,2.7567475,88.215919,10.517568,66.223206,52.650002,0.94980216,325.87579,401.42673,2.06552,4.3855948,-271.92267,-1709.25,-272.79324,-8.8841,8.8841,-0.60272002,81.276611,32.608692,-7.238884,27.626678,0.66227466,-7.3837218,0.1271815,2.8301229,1.1871346,17.421663,34.865562,5.6182227,-270.74487,-1691.9534,-285.72913,-9.3211803,9.3211803,-0.73093998,0.65055454,6553.2407,4.1458001,4.894299,-246.9272,-1644.7333,-321.05927,-9.0507898,9.0507898,-0.77577001,541.2196,248.36852,292.8511,487.38226,53.837341,639.30054,754.97009,44.482582,115.66957,0.45890525,0.54109478,0.90052587,0.09947411,1.1812221,1.3949423,328.03214,1.2765046,0.039395019,3.7990909,1.8061346,0.75405031,298.6875
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mol1857,O=C(Nc1ccc(OC)cc1)c1ccccc1,153,11,0.45454547,0.83333331,6,3.1770048,7.8377218,578,22,12,30,43.798031,1.4599345,13,5,0.16129032,12,31,1,5,0.16129032,18,0,9.5126486,8.1961527,5.2985473,3.9820509,0,227.263,17,0,0,14,0,0,0,1,2,0,0,18,12.087576,9.6733618,8.2920246,5.7828231,0,0.54234898,5.1699252,82,1.704529,1.3511543,-1.3511543,0.18970452,0.2574915,33.905746,59.64315,0,8.6190128,0,12.949531,0,73.529427,36.764713,0,0,0,13.566921,2.6406472,0.87932622,0.52355826,0.067078985,0.12067379,0.47644174,0.053594805,212.46205,126.5017,16.207567,29.157099,115.11745,12.949531,1.352,-1.351,1.352,-1.351,0.18934911,0.25758699,0.87932622,0.52355826,0.067078985,0.12067379,0.47644174,0.053594805,212.46205,126.5017,16.207567,29.157099,115.11745,12.949531,0.18934911,0.25758699,13.432098,6.8052931,4,9.3428564,4.6151357,2.6580963,2.5363853,36.01231,17.745691,6.7820354,1,0,0,1,11,13.566921,0,0,5.6825762,180.14342,30.611359,0,2.9475,10.999887,23.269535,0,0,27.047791,35.383869,0,158.78867,0,8.0001755,6.7389202,23.862217,10.999887,0,8.4290028,20.767498,158.78867,5.2587838,35.383869,38.330002,0.70836061,241.61914,320.8295,2.8150001,4.492054,-122.20522,-702.9389,-17.58025,-8.3771,8.3771,-0.27535999,56.987217,10.302216,-1.661647,38.698071,0.036648102,-3.8623364,1.0875453,2.893012,0.13028321,3.9697275,40.359715,4.5768733,-122.46748,-698.25305,-20.70047,-8.7254105,8.7254105,-0.35984001,0.81319082,3203.8198,3.754652,4.2011428,-113.07565,-688.41351,-21.67531,-8.3928404,8.3928404,-0.38264,469.78915,284.82764,184.96152,426.67572,43.113438,385.08698,249.88301,99.866135,135.20398,0.60628825,0.39371175,0.9082281,0.091771886,0.81970173,0.53190458,259.64267,0.9939068,0.019654017,3.9858463,1.3126312,0.55878687,228.65625
mol1706,S=C(Nc1ccccc1)N(C)CC(=O)C1(C)CCC(C)C1(C)C,147,12,0.5,1,6,3.3583739,8.7405949,1249,39,6,51,71.977135,1.4113163,28,11,0.21153846,6,52,2,11,0.21153846,44,0,15.665628,13.085422,8.6956091,6.3920641,0,332.51199,23,0,0,19,0,0,0,2,1,0,1,24,17.250711,13.966255,10.681376,7.3912473,0,0.43892586,5.5849624,120,1.8969693,1.48062,-1.48062,0.10394283,0.19953226,105.1739,43.050026,40.003525,8.458519,0,0,0,65.151123,111.75542,0,0,0,13.703812,0,0.96461672,0.49215639,0.035383273,0.035383273,0.50784361,0,373.5925,190.61035,13.703812,13.703812,196.68596,0,1.4809999,-1.4809999,1.4809999,-1.4809999,0.1039838,0.19918974,0.96461672,0.49215639,0.035383273,0.035383273,0.50784361,0,373.5925,190.61035,13.703812,13.703812,196.68596,0,0.1039838,0.19918974,19.326389,7.4861112,3.9837031,17.177704,6.6163568,3.5058484,4.9414701,58.012203,35.347797,9.878624,2,0,0,1,16,44.951431,0,0,5.6825762,284.70078,28.324696,0,4.1187,0,27.107197,23.862217,18.439579,4.4107962,32.897186,0,88.215919,37.736813,181.25284,10.05867,23.862217,3.1243138,4.4107962,0,20.767498,125.95274,24.411711,211.39328,64.43,0.68917906,387.29633,482.47549,4.0180001,6.8027182,-162.45786,-1324.9824,12.7804,-8.3512297,8.3512297,-0.24609999,101.01565,16.796734,-0.79521132,52.209198,0.26432177,1.263785,0.62958127,8.5302696,3.7542553,22.585541,53.00441,5.0394874,-164.33357,-1305.5396,36.6493,-8.5987101,8.5987101,-0.20468999,0.54335576,4889.6934,3.8347509,7.3682528,-151.20593,-1302.9915,0.12142,-8.4546804,8.4546804,-0.66665,580.81659,404.04428,176.77231,571.63171,9.1848564,598.38959,261.7998,227.27197,336.58978,0.69564867,0.30435136,0.98418629,0.015813695,1.0302557,0.45074433,381.23349,0.94054484,0.12584862,3.4013116,1.9723188,1.2066203,353.53125
mol151,O=C(OC)CCC(C)C1CCC2C3C=CC4CCCCC4(C)C3CCC21C,59.5,14,0.5,1,7,3.4632087,9.2047396,1796,53,0,67,75.454445,1.1261858,40,9,0.12857144,0,70,2,9,0.12857144,68,0,18.006367,17.189871,11.650449,10.833953,1,372.59299,27,0,0,25,0,0,0,0,2,0,0,30,19.233841,17.526733,12.897849,11.205144,0,0.41024774,5.9068904,152,1.4785652,1.5759782,-1.5759782,0.16619156,0.20211063,182.98749,21.326929,0,0,0,14.708499,0,60.909191,98.155464,0,0,0,13.566921,2.503756,0.9219116,0.44432747,0.040772144,0.078088373,0.55567253,0.037316229,363.37906,175.13533,16.070677,30.779177,219.0229,14.708499,1.58,-1.577,1.58,-1.577,0.16582279,0.20228282,0.9219116,0.44432747,0.040772144,0.078088373,0.55567253,0.037316229,363.37906,175.13533,16.070677,30.779177,219.0229,14.708499,0.16582279,0.20228282,20.280001,7.679584,3.3361549,19.013109,7.181313,3.1137426,5.0570035,72.275719,46.60228,11.09429,1,0,0,0,24,13.566921,0,0,0,326.83694,17.212255,0,6.4007001,0,7.7454643,34.862103,0,26.464777,35.383869,0,35.286369,188.68405,99.978043,11.0154,34.862103,0,26.464777,0,0,223.97043,7.7454643,135.36191,26.299999,0.64801067,394.15823,574.97968,6.2839999,1.6681834,-190.56711,-1747.0609,-123.24443,-9.02209,9.02209,0.97733998,447.38513,238.15089,-1.9919361,112.77186,0.21249461,-2.4290366,1.8371842,79.842102,0.10324396,15.399035,114.59811,1.6921413,-191.16914,-1710.1344,-73.22744,-9.48456,9.48456,0.54957002,0.19619666,8437.2783,4.7586508,1.490787,-180.76292,-1732.4048,-123.14218,-9.1879797,9.1879797,0.85802001,655.1521,517.01062,138.14143,617.72711,37.424961,816.87677,217.84904,378.8692,599.02777,0.78914601,0.21085401,0.94287592,0.057124082,1.2468507,0.33251676,426.2955,0.91902536,0.067995906,4.4796562,1.5331964,1.1681162,405.42188
mol608,O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)c1cc(OC)c(OC)c(OC)c1,94.5,18,0.5,1,9,3.9505725,9.5702753,3260,48,18,53,73.866112,1.3937001,22,12,0.21818182,18,55,3,13,0.23636363,34,0,17.455044,15.005553,9.4510489,6.7974348,1,418.44498,31,0,0,25,0,0,0,0,6,0,0,33,22.216969,17.38854,15.049575,9.7323132,0,0.36097246,6.044394,154,1.3792635,2.4262278,-2.4262278,0.12320866,0.14229214,77.201515,104.50555,25.375559,8.458519,0,14.708499,0,63.483059,98.03923,0,0,0,29.637598,7.5112681,0.87909806,0.46318844,0.086610086,0.12090196,0.53681153,0.034291878,377.06345,198.67116,37.148865,51.857365,230.24963,14.708499,2.4260001,-2.427,2.4260001,-2.427,0.12324814,0.1421508,0.87909806,0.46318844,0.086610086,0.12090196,0.53681153,0.034291878,377.06345,198.67116,37.148865,51.857365,230.24963,14.708499,0.12324814,0.1421508,25.619835,13.032024,7.2391505,18.335236,9.2144384,5.0732756,5.4499645,63.481445,33.630554,11.813014,2,0,0,0,19,27.133842,0,0,0,319.11133,67.016121,0,4.8277001,43.99955,13.433075,0,0,57.281158,106.1516,0,211.71822,17.643185,20.973713,11.7305,47.724434,43.99955,0,30.530437,0,211.71822,31.07626,106.1516,71.059998,0.73550314,428.92081,568.92346,5.10148,3.8955026,-235.16533,-1724.9061,-112.55596,-9.4048796,9.4048796,-0.72293001,133.10797,25.68939,4.0747881,76.454323,0.098456338,-6.2964072,2.30356,5.4595914,0.21270023,23.10264,72.379539,3.1806028,-235.79689,-1705.5167,-126.69915,-9.2026596,9.2026596,-0.74149001,0.89148968,14571.338,5.9010668,3.6823111,-219.42328,-1699.4359,-118.96622,-9.4505396,9.4505396,-0.7457,747.61304,492.73315,254.87985,663.62653,83.986504,1195.3707,618.59338,237.85332,576.77728,0.65907514,0.34092483,0.88766044,0.11233954,1.5989163,0.82742459,454.2692,1.0364363,0.047297738,5.850287,1.7714946,1.272323,403.73438
mol1150,Cl.Oc1ccc(cc1)CCNCc1ccc2OCOc2c1,122,13,1,0,0,3.4973211,8.2796516,995,25,12,39,62.31715,1.5978756,18,6,0.15000001,12,40,0,6,0.15000001,28,0,12.358334,9.3698788,6.6828198,4.7665076,0,307.77698,21,0,0,16,1,0,0,1,3,0,0,22,13.786246,10.664926,9.8096628,6.4158163,0,0.46827638,5.4594316,102,7.5126685e-08,1.8227884,-1.8227884,0.11922025,0.19740765,51.976967,46.846992,33.509415,21.201273,10.324173,0,0,62.138008,36.764713,36.07946,0,0,0,12.911943,0.92546624,0.47439528,0.04141723,0.074533753,0.52560472,0.033116519,288.51682,147.89412,12.911943,23.236116,163.85883,10.324173,1.821,-1.824,1.821,-1.824,0.11916529,0.19736843,0.92546624,0.47439528,0.04141723,0.074533753,0.52560472,0.033116519,288.51682,147.89412,12.911943,23.236116,163.85883,10.324173,0.11916529,0.19736843,17.355371,8.5850182,5,14.677504,7.1957722,4.1622095,5.0293322,45.848274,24.589725,8.5277376,2,0,0,2,14,0,0,0,0,240.96118,30.38307,19.249496,3.52157,65.395752,0,0,41.423691,6.37115,18.868406,0,123.50229,0,86.671356,8.3252497,0,47.385002,18.01075,22.101435,0,160.81027,41.423691,52.501492,50.720001,0.76467174,311.75293,402.49557,4.0539999,2.3764002,-166.43246,-996.62384,-87.655319,-8.9627104,8.9627104,0.089390002,44.695847,6.3117251,-0.22731531,34.881657,0.0047273487,-1.8677207,0.16403662,6.3004966,3.019145,-2.966794,35.108971,1.974996,-166.02667,-988.42285,-90.498871,-8.9227505,8.9227505,-0.14146,0.35800174,9176.7295,5.4604182,2.2755919,-153.19438,-977.21265,-87.219292,-9.0191298,9.0191298,0.030689999,598.39709,339.52036,254.77592,525.16986,73.227257,618.26654,464.7113,84.744415,153.55525,0.56738299,0.42576396,0.87762767,0.12237234,1.0332044,0.77659345,346.28522,1.0527352,0.033370137,4.773612,1.2709754,0.87201929,292.35938
mol3125,Clc1cc(Cl)c(N2N=C(SC2=N)C(=O)c2sccc2)c(Cl)c1,209,11,0.45454547,0.83333331,6,3.2056701,8.6282129,1037,34,11,28,59.480671,2.1243098,6,3,0.1,11,30,3,4,0.13333334,16,0,14.540597,6.8867512,8.6800508,3.1100423,0,390.702,22,0,0,13,3,0,0,3,1,0,2,24,15.853006,8.154336,10.469234,4.3745747,0,0.46637034,5.5849624,118,1.6540505,1.5097309,-1.5097309,0.1385327,0.18901552,8.7851324,26.101036,6.6995511,50.221867,8.458519,0,0,48.455029,113.25565,14.230966,9.4210396,0,25.763725,0,0.89009935,0.6780073,0.08273714,0.10990067,0.32199267,0.027163528,277.17026,211.1264,25.763725,34.222244,100.26611,8.458519,1.51,-1.5089999,1.51,-1.5089999,0.1384106,0.18886679,0.89009935,0.6780073,0.08273714,0.10990067,0.32199267,0.027163528,277.17026,211.1264,25.763725,34.222244,100.26611,8.458519,0.1384106,0.18886679,16.84375,6.8571429,3.4404707,16.137346,6.5556173,3.284127,4.8086481,43.322758,15.317242,9.2557039,3,0,0,1,14,22.987961,0,0,0,227.02945,37.000309,17.742489,5.2435699,3.0017917,7.5025969,0,0,25.220617,16.663008,0,128.56253,0,183.69991,9.6374197,23.862217,16.663008,34.673759,1.3584013,13.258567,86.388748,7.5025969,180.94316,56.52,1.0057458,311.39252,388.46991,6.1030002,3.7366199,-181.90297,-1095.1096,98.652229,-8.9626102,8.9626102,-1.00834,59.008556,20.002239,0.21441098,21.412313,0.044881064,-4.4547338,-1.3167346,3.0388207,0.10607155,15.827038,21.197903,3.0937219,-182.51088,-1092.4818,64.183098,-9.5568705,9.5568705,-1.3178999,0.68582958,5628.3379,3.7954848,3.2383158,-161.81944,-1060.0333,95.804909,-9.0369902,9.0369902,-1.10879,539.26959,161.97568,377.29395,472.72769,66.541908,244.58328,569.33655,215.31825,324.75327,0.30036122,0.69963878,0.87660736,0.12339265,0.45354545,1.0557549,327.49503,1.326803,0.11766198,3.6189482,1.4524229,1.2413677,294.46875
mol3935,o1c2ccc1c1oc(cc1)C=Cc1oc(cc1)c1oc(cc1)C=C2,270.5,9,0.11111111,0.125,8,3.0563927,8.9134207,1248,34,20,36,48.659187,1.3516442,12,0,0,20,40,2,0,0,18,0,12.561196,10.928204,7.597095,5.9641018,0,316.31198,24,0,0,20,0,0,0,0,4,0,0,28,15.93251,13.104083,11.831633,8.5656462,0,0.46012789,5.8073549,136,1.2707655,1.9844511,-1.9844511,0.085942,0.22793822,0,51.184631,33.834076,33.834076,0,0,0,147.05885,0,0,0,0,0,10.015024,0.96370405,0.56925952,0.036295965,0.036295965,0.43074051,0,265.91162,157.07387,10.015024,10.015024,118.85279,0,1.992,-1.984,1.992,-1.984,0.085843377,0.22782259,0.96370405,0.56925952,0.036295965,0.036295965,0.43074051,0,265.91162,157.07387,10.015024,10.015024,118.85279,0,0.085843377,0.22782259,16.193878,6.9575,3.4855967,10.2775,4.3191533,2.1295502,1.8495876,46.409515,20.782484,8.9358664,0,0,0,0,12,0,0,0,0,189.70193,77.683182,0,6.0468001,0,0,0,0,21.795284,38.029385,0,162.94077,70.572739,0,9.0676003,38.029385,0,0,21.795284,21.795284,141.14548,70.572739,0,52.560001,0.75921971,275.92667,416.62775,3.4419999,0.027730849,-173.4462,-1208.2939,77.18985,-7.5559902,7.5559902,-1.18779,105.24703,22.611628,16.8283,38.601231,0.00010246166,-15.908444,4.331111,39.701832,56.235882,0.0011294173,21.77293,0.026153393,-173.89394,-1200.4457,-2.0189199,-7.65868,7.65868,-1.03777,0.00046185183,3450.501,3.3028073,0.019646883,-161.44164,-1187.3246,35.872532,-7.7295299,7.7295299,-1.24448,514.09418,289.84027,224.25392,509.13666,4.957509,577.36182,444.9198,65.586334,132.442,0.56378824,0.43621176,0.9903568,0.0096431924,1.1230662,0.86544412,306.16507,1.0635129,1.4334237e-06,2.8134496,2.6937649,0.0033684215,297.42188
mol2451,Clc1cccc(Cl)c1NN=C(c1sc2ccccc2[nH0]1)C(=O)N,176,11,0.45454547,0.83333331,6,3.2789683,8.7594156,1221,35,15,33,64.642365,1.9588596,10,5,0.14285715,16,35,2,6,0.17142858,17,0,13.914009,8.0414515,8.0672321,4.0713673,0,365.24399,23,0,0,15,2,0,0,4,1,0,1,25,16.396976,9.5685492,11.058551,5.7996597,0,0.45137304,5.643856,120,1.5712072,1.8310286,-1.8310286,0.14759319,0.19908905,8.6756124,52.296299,0,52.317207,0,12.949531,0,40.949314,108.18351,0,13.296394,0,19.249496,6.6511192,0.87649703,0.59869266,0.08233697,0.12350298,0.40130737,0.041166015,275.71832,188.32983,25.900616,38.850147,126.23865,12.949531,1.83,-1.8329999,1.83,-1.8329999,0.14754099,0.19912711,0.87649703,0.59869266,0.08233697,0.12350298,0.40130737,0.041166015,275.71832,188.32983,25.900616,38.850147,126.23865,12.949531,0.14754099,0.19912711,17.811199,7.9200001,4.1587901,15.094266,6.6584306,3.4752154,4.3697443,45.52993,16.33007,9.3830414,3,0,0,2,13,28.670536,0,0,27.163528,202.80807,41.723797,0,3.9572001,32.897186,42.689289,23.862217,0,0.92957383,16.663008,0,133.39343,0,112.33173,9.6116104,23.862217,33.448536,0,0.92957383,63.433304,123.50229,8.0155315,109.57497,80.370003,0.89573479,314.56848,407.75909,3.9760001,3.1504819,-179.77409,-1138.2476,85.053726,-8.6302099,8.6302099,-0.96087003,66.965218,15.460932,2.9915285,40.499023,0.038240887,-4.7229252,-0.18002112,4.0553761,0.84737629,7.0916657,37.507496,2.3221512,-179.76433,-1135.1578,64.71711,-9.0996599,9.0996599,-1.13214,0.38583267,5806.8018,3.987282,2.5761549,-160.04073,-1104.1519,81.022629,-8.7839298,8.7839298,-1.22971,567.64783,277.38983,290.258,521.89154,45.756287,507.62338,532.04291,12.868169,24.419523,0.48866537,0.51133466,0.91939318,0.080606826,0.89425761,0.93727642,332.9184,1.2108581,0.014647419,4.0386457,1.9774231,0.48878321,301.64062
mol2460,O=C(NCCC=1N=CNC=1)C1=NC=NC1,176,9,0.44444445,0.80000001,5,3.061816,7.4589028,430,14,0,25,42.738159,1.7095263,10,5,0.1923077,0,26,5,5,0.1923077,21,0,8.0504742,5.3533711,4.6078954,1.7457819,1,204.213,15,0,0,9,0,0,0,5,1,0,0,16,10.510225,5.9746914,7.3601732,2.0580783,0,0.59002918,5,72,1.5654131,1.7263404,-1.7263404,0.15531863,0.21167025,45.654732,63.971325,36.467251,17.238026,0,12.949531,0,0,0,0,0,11.365152,19.249496,0.27378201,0.78839546,0.14909753,0.14909753,0.21160454,0.85090244,0.062506996,163.33133,30.888432,30.888432,43.837963,176.28087,12.949531,1.711,-1.709,1.711,-1.709,0.15663354,0.20538327,0.78839546,0.14909753,0.14909753,0.21160454,0.85090244,0.062506996,163.33133,30.888432,30.888432,43.837963,176.28087,12.949531,0.15663354,0.20538327,11.484375,5.915,3.5,7.9915466,3.9978881,2.3094296,2.1299539,28.809931,17.83007,5.3743629,5,0,0,1,6,36.297226,0,0,5.6825762,126.28805,26.348633,0,-0.37970999,18.01075,10.772279,57.433277,36.879158,0,67.14212,18.439579,0,18.868406,0,5.8647699,23.862217,67.14212,18.01075,0,18.439579,18.868406,47.651436,33.57106,66.18,0.78276759,207.1693,262.17358,-1.778,1.4853016,-114.51823,-597.47626,114.31954,-10.57961,9.6227598,-5.9126601,39.717953,35.75005,0.69584441,7.5248647,0.01250351,-1.9914584,-1.290571,1.8670058,1.1001291,-4.1458998,6.8290205,1.5789965,-114.81664,-596.77344,66.828613,-10.68611,9.6935902,-5.9330602,0.20025681,2631.9236,3.5900042,1.6770394,-100.7092,-577.58344,74.272102,-10.17045,9.8519201,-6.2213898,418.5,319.89035,98.60965,310.10538,108.39462,518.22235,159.84624,221.28069,358.3761,0.7643736,0.23562641,0.74099255,0.25900745,1.2382852,0.38195041,226.56009,1.0780857,0.034791701,3.4276447,1.1257985,0.63934255,189.42188
mol894,O=C(OC1C2OCC(O2)C(OC(=O)C)C1OC(=O)C)C,110,8,0.5,1,4,2.8369439,8.3982067,749,29,0,36,55.097752,1.530493,16,9,0.24324325,0,37,3,9,0.24324325,34,0,11.359844,8.0938578,6.1692152,3.2415817,1,288.25198,20,0,0,12,0,0,0,0,8,0,0,21,14.861443,8.3259087,9.3799181,3.4736323,0,0.48464775,5.3923173,102,2.1807189,2.3998168,-2.3998168,0.10814568,0.14418618,94.631508,44.808994,19.619715,11.154908,0,44.125496,0,0,0,0,0,0,40.700764,12.518781,0.63617516,0.19890682,0.19890682,0.36382487,0.80109316,0.16491804,170.21512,53.219543,53.219543,97.345039,214.34062,44.125496,2.401,-2.3989999,2.401,-2.3989999,0.10828821,0.14422676,0.63617516,0.19890682,0.19890682,0.36382487,0.80109316,0.16491804,170.21512,53.219543,53.219543,97.345039,214.34062,44.125496,0.10828821,0.14422676,16.371881,6.8400002,4.0233746,14.189005,5.8806901,3.4388611,4.1720567,38.204689,29.945312,6.4352546,5,0,0,0,9,45.708275,0,0,0,158.8264,51.636765,0,-0.46340001,0,23.236393,160.98718,20.926258,0,0,0,0,0,99.978043,6.1275001,126.58609,0,0,34.4011,0,0,44.162651,99.978043,97.360001,0.85764408,267.56018,336.09747,-0.70752001,6.5873742,-187.35982,-1218.1379,-322.08578,-10.89855,10.89855,0.51554,58.860851,21.502424,-2.4247367,21.390926,0.0089925146,-2.6481404,0.21850365,3.7022831,0.28486741,12.037721,23.815662,6.0538645,-188.11731,-1198.2085,-297.6666,-11.09717,11.09717,0.43656999,1.273216,2783.0066,3.1072125,6.1581259,-174.24623,-1196.9878,-318.66342,-11.00919,11.00919,0.47424001,479.49707,342.21854,137.27853,310.02588,169.47121,821.66675,329.33121,204.94002,492.33554,0.7137031,0.2862969,0.64656466,0.35343531,1.7136011,0.68682629,287.84247,1.1882852,0.15327635,2.5968382,1.9098459,1.0166757,242.57812
mol3053,Brc1ccc([N+](=O)[O-])c2c(cccc12)C=NNc1ccc([N+](=O)[O-])cc1,205.2,13,0.46153846,0.85714287,7,3.5752003,9.0822916,1831,42,16,37,69.20916,1.8705178,11,5,0.12820514,17,39,3,6,0.15384616,19,0,14.712098,9.2735023,8.1560392,5.2647429,0,415.203,26,0,1,17,0,0,0,4,4,0,0,28,18.681435,11.112519,12.469234,7.5075679,0,0.41210872,5.8073549,134,1.4931409,1.7461954,-1.7461954,0.16001746,0.14793852,50.133549,69.664383,0,8.6190128,0,13.399102,0,80.389565,36.764713,0,3.8753545,9.4210396,67.862099,0,0.73338854,0.58305192,0.22721726,0.26661146,0.41694805,0.0393942,249.44658,198.31276,77.283134,90.682236,141.81606,13.399102,1.747,-1.7460001,1.747,-1.7460001,0.15970235,0.14776632,0.73338854,0.58305192,0.22721726,0.26661146,0.41694805,0.0393942,249.44658,198.31276,77.283134,90.682236,141.81606,13.399102,0.15970235,0.14776632,20.727041,9.4674559,5.0934258,15.61644,7.0463462,3.7577958,4.2322631,47.912724,16.487276,9.7057199,1,0,0,1,17,9.4210396,0,0,9.4210396,223.1347,87.960747,0,4.9380002,0,32.05946,17.214357,101.87002,3.185575,16.663008,0,166.98969,0,54.224335,10.33395,14.171232,16.663008,101.87002,3.185575,34.359505,158.78867,0,63.168449,116.03,0.93935454,340.12881,442.00882,5.8150001,9.87537,-207.35295,-1363.9875,135.67703,-9.1118898,9.1118898,-1.83884,102.44411,17.16066,-4.084969,56.249138,0.089720629,-8.9298553,1.54442,7.782609,0.33914971,19.617559,60.334106,9.8798895,-207.42894,-1357.783,147.18596,-9.4677696,9.4677696,-1.8884,2.0072546,9547.0527,4.7951746,10.04499,-188.73315,-1332.6241,108.33472,-9.3580399,9.3580399,-1.94151,587.70599,266.1441,321.56192,426.86234,160.84367,464.95374,561.44714,55.417831,96.493393,0.45285243,0.54714757,0.72631949,0.27368048,0.79113317,0.9553197,353.59436,1.3001121,0.074070923,3.9476099,1.6443186,1.0743805,319.35938
mol2246,O=C1Cc2c1c(C)c1c(CC1=O)c2C(=O)OC,168,7,0.42857143,0.75,4,2.6250033,7.9187961,458,29,6,27,39.056965,1.4465543,10,4,0.13793103,6,29,3,4,0.13793103,20,0,9.5472069,7.9142137,5.3889585,4.1642137,0,230.21899,17,0,0,13,0,0,0,0,4,0,0,19,12.317472,8.6103659,8.0577497,5.2103434,0,0.56150466,5.2479277,98,1.8634557,1.2566948,-1.2566948,0.23406251,0.25045389,76.675064,15.004698,0,16.917038,0,14.708499,0,25.373297,0,0,0,0,40.700764,2.503756,0.69818598,0.35739368,0.2251606,0.30181405,0.64260632,0.076653428,133.97009,68.577812,43.204517,57.913017,123.3053,14.708499,1.256,-1.257,1.256,-1.257,0.23407644,0.25059667,0.69818598,0.35739368,0.2251606,0.30181405,0.64260632,0.076653428,133.97009,68.577812,43.204517,57.913017,123.3053,14.708499,0.23407644,0.25059667,12.055402,4,1.4820416,8.7023706,2.8229876,1.0271852,1.4450991,32.755932,15.72207,5.980011,3,0,0,0,10,40.700764,0,0,0,109.9351,34.129295,0,1.25916,0,19.120686,10.999887,0,90.700096,73.120682,0,0,0,33.326015,5.8587499,82.58654,0,0,19.113449,0,37.736813,19.120686,68.709885,0,0.80417454,191.88312,286.27988,1.403,2.4238255,-133.56195,-750.01965,-41.341202,-10.06194,10.06194,-1.05676,62.805714,42.800922,-1.4460927,23.273462,0.0001156111,-4.0885954,-5.0746245,2.8135464,0.62408674,-1.0077076,24.719555,2.5156431,-133.98981,-747.25739,-82.611938,-10.04312,10.04312,-1.18968,0.83620346,1975.2058,2.9291093,2.3945844,-124.29806,-735.89563,-70.070419,-10.07906,10.07906,-1.0553499,423.59192,300.13593,123.45599,320.24658,103.34532,376.9707,155.18417,176.67993,221.78654,0.70854968,0.29145029,0.75602621,0.24397379,0.88993841,0.36635301,237.48004,1.0957917,0.03283041,2.6795945,1.9091985,0.48552009,210.09375
mol1851,O=C(Nc1ccc(OCCCCCCCC)cc1)c1ccc(OC)cc1,152.8,20,0.5,1,10,4.0087738,9.0305052,2271,33,12,55,74.230949,1.3496537,29,14,0.25,12,56,1,14,0.25,43,0,15.793295,14.068549,9.4091368,7.5998411,0,355.478,26,0,0,22,0,0,0,1,3,0,0,27,18.614674,15.493353,12.723877,9.306426,0,0.40176207,5.7548876,120,1.5043784,1.9295682,-1.9295682,0.1328391,0.18030559,97.886536,87.318352,0,8.6190128,0,12.949531,0,106.74055,62.254242,0,0,0,13.566921,5.1444035,0.9197402,0.47583231,0.04743294,0.080259815,0.52416772,0.032826874,362.8187,187.70612,18.711325,31.660854,206.77344,12.949531,1.931,-1.9299999,1.931,-1.9299999,0.1325738,0.18031088,0.9197402,0.47583231,0.04743294,0.080259815,0.52416772,0.032826874,362.8187,187.70612,18.711325,31.660854,206.77344,12.949531,0.1325738,0.18031088,22.29081,13.223141,8.7100592,17.731131,10.415754,6.8128843,7.1031961,61.562996,37.153004,10.691629,1,0,0,1,18,13.566921,0,0,5.6825762,310.65283,41.573635,0,5.6868,21.999775,23.269535,0,20.926258,27.047791,35.383869,0,141.14548,113.21043,46.569618,10.62602,23.862217,21.999775,0,13.672431,20.767498,254.35591,26.185041,68.709885,47.560001,0.6746282,394.47955,526.92432,5.9359999,3.6391034,-190.14059,-1327.7306,-101.65777,-8.31709,8.31709,-0.25185999,65.016525,17.310026,-2.6336889,50.77911,0.027968545,-2.3144519,1.4560502,4.2259154,0.40119877,-8.7825422,53.4128,3.6258841,-190.69922,-1318.3934,-91.550819,-8.3782902,8.3782902,-0.26762,0.49372828,15683.953,6.642345,3.5006359,-177.67128,-1308.4489,-96.478661,-8.3564997,8.3564997,-0.3294,735.02472,529.62305,205.40166,687.25287,47.771851,1022.7021,396.4252,324.22141,626.27692,0.72055137,0.27944863,0.9350065,0.064993531,1.3913847,0.53933585,432.40146,0.93416244,0.008046383,7.1722226,1.2212478,0.64336008,380.53125
mol852,O=C(OC1CC2C3CCC4CCCCC4(C)C3CCC2(C)C1)C,108,11,0.45454547,0.83333331,6,3.1470094,8.7619419,1084,44,0,57,65.262329,1.1449531,34,5,0.083333336,0,60,1,5,0.083333336,59,0,15.274316,14.457819,10.095041,9.4510899,1,318.50101,23,0,0,21,0,0,0,0,2,0,0,26,16.242277,14.53517,10.922287,9.5284405,0,0.46357921,5.7004399,134,1.5577105,1.3198838,-1.3198838,0.19645372,0.23642726,159.50542,9.1703148,0,0,0,14.708499,0,69.610504,54.89798,0,0,0,13.566921,2.503756,0.90499181,0.43393534,0.049606461,0.095008194,0.56606466,0.045401733,293.1842,140.57916,16.070677,30.779177,183.38423,14.708499,1.326,-1.318,1.326,-1.318,0.19532429,0.23672231,0.90499181,0.43393534,0.049606461,0.095008194,0.56606466,0.045401733,293.1842,140.57916,16.070677,30.779177,183.38423,14.708499,0.19532429,0.23672231,16.467455,5.7715645,2.6159334,15.81243,5.5313702,2.5034344,3.8028002,61.234962,40.043037,9.2893944,1,0,0,0,20,13.566921,0,0,0,263.60297,17.212255,0,5.3509002,0,7.7454643,41.330753,0,17.643185,0,0,0,188.68405,99.978043,9.1898003,34.862103,0,17.643185,6.4686494,0,188.68405,7.7454643,99.978043,26.299999,0.65919757,323.96341,483.1647,5.8379998,1.7124135,-164.81497,-1428.6366,-145.83054,-10.2465,10.2465,1.14586,225.7081,124.39797,-3.4055564,63.422699,0.015585866,-0.6841684,-0.093646459,24.260078,0.051605973,13.782883,66.812759,1.7570902,-165.33682,-1402.9551,-94.639511,-11.14297,11.14297,0.95218998,0.21303275,4784.7949,3.8759329,1.8833895,-156.21883,-1410.0817,-135.9416,-10.56702,10.56702,1.04354,572.40112,462.91428,109.48683,529.56,42.841118,613.82434,144.30365,353.42743,469.52069,0.80872357,0.19127642,0.9251554,0.074844576,1.0723674,0.25210232,367.58847,0.91622007,0.12543662,3.534934,1.6162175,1.2519687,347.625
mol1667,Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1c(C)cccc1C,145.5,11,0.45454547,0.83333331,6,3.2927732,8.6122637,1099,35,12,42,65.797012,1.5665956,20,9,0.20930232,12,43,1,9,0.20930232,30,0,14.24597,11.309402,7.4827824,5.282692,0,317.82001,22,0,0,17,1,0,0,3,1,0,0,23,16.491199,12.369879,10.197396,6.5014539,0,0.4530769,5.523562,114,1.9061915,1.594671,-1.594671,0.17320152,0.20090981,70.680344,40.507011,6.6995511,17.62977,0,12.949531,0,41.912434,122.58969,0,0,5.6825762,19.249496,0.13689101,0.88753164,0.56079936,0.074160352,0.11246835,0.43920067,0.038307995,300.0188,189.57109,25.068964,38.018494,148.4662,12.949531,1.597,-1.597,1.597,-1.597,0.17282404,0.20037571,0.88753164,0.56079936,0.074160352,0.11246835,0.43920067,0.038307995,300.0188,189.57109,25.068964,38.018494,148.4662,12.949531,0.17282404,0.20037571,18.340265,7.2664361,4.5211182,14.771034,5.7878757,3.5723429,3.8860414,49.537861,26.542139,8.9939251,3,0,0,1,13,24.932074,0,0,5.6825762,248.76627,42.058941,0,4.3229399,0,56.840595,0,0,35.746861,0,0,73.215691,0,208.53546,8.99512,23.862217,33.57106,0,11.884645,23.839277,70.143913,5.2587838,205.77872,54.880001,0.73891211,338.03729,430.1188,3.5975299,3.8258779,-163.32207,-1137.6069,24.89633,-9.0120697,9.0120697,-0.97781998,87.850624,10.2934,3.4657183,53.319267,0.14815396,-0.90510869,1.6745321,6.9351759,1.0857183,15.480097,49.85355,3.3457127,-162.81244,-1128.3572,10.9352,-9.4012003,9.4012003,-1.20105,0.60507566,5155.7075,4.0276666,3.422358,-148.29475,-1112.2277,-6.8966298,-9.0763597,9.0763597,-1.0106,565.72925,336.97202,228.75722,525.57251,40.156738,538.14435,365.32526,108.21482,172.81906,0.59564191,0.40435812,0.92901772,0.070982255,0.95124006,0.64575994,342.84326,1.009854,0.041269381,4.1901455,1.7059337,0.85122246,314.71875
mol540,ClC1(Cl)CC(C)=C(C)CC(Cl)(Cl)C1=O,90.5,5,0.2,0.25,4,2.1872056,7.3777933,256,26,0,24,40.290493,1.6787705,10,2,0.083333336,0,24,2,2,0.083333336,22,0,10.858035,5.9142137,5.6361246,3.1642137,0,275.98999,14,0,0,9,4,0,0,0,1,0,0,14,11.146264,6.1462646,6.166338,3.5889876,0,0.59167278,4.8073549,74,2.9801962,0.88728034,-0.88728034,0.23055255,0.32801434,60.056488,0,0,0,8.458519,0,0,37.495354,122.74487,0,0,0,13.566921,0,0.90910679,0.71725655,0.055987127,0.090893216,0.28274348,0.034906093,220.29671,173.80714,13.566921,22.02544,68.515007,8.458519,0.88300002,-0.88499999,0.88300002,-0.88499999,0.23216309,0.32881355,0.90910679,0.71725655,0.055987127,0.090893216,0.28274348,0.034906093,220.29671,173.80714,13.566921,22.02544,68.515007,8.458519,0.23216309,0.32881355,12.071428,3.5387523,2.3431952,15.843565,4.7433977,3.1914423,5.3680234,32.02993,13.57007,6.0577912,1,0,0,0,12,13.566921,0,0,0,213.17876,8.458519,0,4.0335002,0,5.6876111,23.862217,0,0,6.37115,0,0,37.736813,223.24661,6.1489,23.862217,0,0,6.37115,0,37.736813,5.6876111,223.24661,17.07,0.98934102,242.32214,278.96344,3.94172,4.4802518,-134.6564,-695.18732,-49.822102,-9.8949604,9.8949604,-0.5406,39.565479,9.7547779,2.0919249,23.517406,0.31800258,-2.491148,0.11633898,4.4702029,0.17022201,1.3887517,21.425482,4.6524415,-131.5088,-683.92151,-43.058689,-10.47905,10.47905,-1.10087,0.83530444,1891.9814,2.6182539,3.9162641,-120.6176,-679.27576,-62.091549,-9.9401398,9.9401398,-0.50527,404.38657,139.63646,264.75012,378.28564,26.100946,123.299,234.30385,125.11366,111.00485,0.3453044,0.65469563,0.93545544,0.064544536,0.30490378,0.57940561,243.00194,1.2702883,0.22630115,1.8982831,1.7010992,0.90303457,217.26562
mol2567,O1C(=CC(C=C1c1ccccc1)=Cc1ccc(N(C)C)cc1)c1ccccc1,180.5,13,0.46153846,0.85714287,7,3.5337284,9.3329554,2127,42,18,51,63.040337,1.2360849,23,6,0.11111111,18,54,3,7,0.12962963,33,0,16.170416,15.314955,9.4010677,7.8747854,0,365.47598,28,0,0,26,0,0,0,1,1,0,0,31,19.346724,18.062267,13.686673,11.382143,0,0.39893496,5.9541965,146,1.3596596,1.5115706,-1.5115706,0.060051106,0.20381799,36.708946,89.428604,0,0,0,0,0,112.16898,147.05885,0,0,0,0,2.503756,0.99354482,0.67479354,0.006455157,0.006455157,0.32520646,0,385.36539,261.73157,2.503756,2.503756,126.13755,0,1.507,-1.5089999,1.507,-1.5089999,0.06038487,0.20410869,0.99354482,0.67479354,0.006455157,0.006455157,0.32520646,0,385.36539,261.73157,2.503756,2.503756,126.13755,0,0.06038487,0.20410869,21.240376,10.346939,5.7956104,14.763715,7.086761,3.9280033,3.7366755,62.998238,29.039761,11.554472,0,0,0,0,23,0,0,0,0,345.3775,26.120346,0,6.2484002,3.1243138,0,10.999887,0,9.5567245,68.97995,0,292.7778,17.643185,2.7567475,11.8669,10.999887,0,3.1243138,12.7423,13.243604,282.29095,17.643185,65.794373,12.47,0.66303807,387.86914,551.21423,6.8210001,1.4841475,-180.80621,-1418.4985,102.66471,-7.6855998,7.6855998,-0.26480001,106.55891,12.803998,-0.10681551,71.019615,0.017748512,-3.2234707,0.72898793,6.6562777,0.10527144,15.332281,71.126427,1.1376313,-181.0621,-1407.6569,92.470909,-7.7848701,7.7848701,-0.29633,0.31616896,8011.8726,4.6820664,1.2835817,-168.59319,-1394.4484,89.386223,-7.7297502,7.7297502,-0.37975001,692.83539,397.59015,295.24524,690.49115,2.3442554,599.1684,445.52509,102.34491,153.64328,0.57385945,0.42614055,0.99661642,0.0033835676,0.86480623,0.64304608,421.12827,0.92161006,0.058018006,4.4556527,2.487421,1.0732299,396.5625
mol2854,[Cl-].[N+]c1ccccc1C=Cc1ccccc1,195,9,1,0,0,2.9578743,7.4788661,404,18,12,30,40.60078,1.3533593,14,3,0.1,12,30,1,4,0.13333334,17,0,9.6918535,7.850853,5.0022707,4.6487174,0,231.726,16,0,0,14,1,0,0,1,0,0,0,16,10.510225,9.5102253,7.3601732,6.7828231,0,0.54356444,5,72,5.9604645e-08,1.9148204,-1.9148204,0.18320625,0.52224219,2.2085397,46.919247,6.6995511,0,0,0,25.857038,38.973251,98.03923,0,0,0,0,42.27412,0.73893207,0.68699825,0.16198781,0.26106796,0.31300175,0.09908013,192.83981,179.28661,42.27412,68.131157,81.68438,25.857038,1.9170001,-1.915,1.9170001,-1.915,0.18309858,0.52219319,0.73893207,0.64003938,0.16198781,0.26106796,0.35996065,0.09908013,192.83981,167.03169,42.27412,68.131157,93.939278,25.857038,0.18309858,0.52219319,14.0625,7.3499999,4.4236112,10.630298,5.4429507,3.2254326,3.6162617,37.2551,13.984898,7.1784773,0,1,1,0,13,0,41.168686,17.742489,17.742489,178.31052,6.6995511,0,-0.2656,85.398682,0,0,0,6.37115,0,0,158.78867,35.286369,2.7567475,6.4360099,52.501492,0,32.897186,6.37115,2.7567475,158.78867,35.286369,0,27.639999,0.7017861,260.97098,330.19461,4.7649999,3.08512,-111.25391,-634.04852,35.234341,-8.9192495,8.9192495,-0.14359,49.748383,2.087801,3.2300429,36.802494,0.015509817,-133.57317,0.34672478,2.7909279,0.38244528,7.7049236,33.572453,1.9660491,-110.52985,-620.55756,46.7668,-8.8471498,8.8471498,-0.11465,17.954071,12963.393,7.4794893,4.0874848,-102.03889,-633.15808,34.795269,-9.2635603,9.2635603,-0.2341,567.38934,269.284,283.26538,379.43069,187.95866,516.21741,542.45319,13.981378,26.235769,0.47460178,0.49924338,0.66873074,0.33126926,0.90981162,0.95605105,285.78458,1.0563009,0.05409015,3.7091253,3.1773677,0.86264199,219.375
mol2543,BrC(=CN(O)c1ccccc1)c1ccccc1,179.5,10,0.5,1,5,3.0831301,7.8566885,560,22,12,29,44.558929,1.5365149,12,4,0.13333334,12,30,1,5,0.16666667,17,0,10.709241,7.850853,6.0238285,4.3600426,1,290.16,17,0,1,14,0,0,0,1,1,0,0,18,12.087576,9.5102253,8.2708569,6.3745747,0,0.54234898,5.1699252,82,1.7486464,1.0524889,-1.0524889,0.22559172,0.28819576,25.697674,46.919247,0,0,10.324173,0,0,70.343193,98.03923,0,0,0,0,11.166143,0.91812891,0.68402147,0.042539366,0.081871092,0.3159785,0.03933173,240.99934,179.54857,11.166143,21.490316,82.941093,10.324173,1.051,-1.053,1.051,-1.053,0.22549953,0.28774929,0.91812891,0.68402147,0.042539366,0.081871092,0.3159785,0.03933173,240.99934,179.54857,11.166143,21.490316,82.941093,10.324173,0.22549953,0.28774929,13.432098,6.8052931,4,11.023027,5.5105262,3.2045646,3.5730991,37.593517,15.068484,7.3561344,1,0,0,1,14,0,0,0,0,226.47005,6.6995511,16.965525,4.2757001,5.7386465,0,25.604103,0,3.185575,0,0,196.70131,0,48.710842,7.4895802,0,0,31.342749,3.185575,5.811852,193.64619,0,45.954094,23.469999,0.85070193,262.48965,341.08304,3.6819999,1.7292695,-122.94471,-705.98743,76.558868,-8.7366104,8.7366104,-0.02617,56.106522,3.3555267,0.7911132,38.367397,0.02803573,-1.7469288,0.39340675,3.7723665,0.13208051,10.189788,37.576283,1.7967317,-122.86865,-703.35107,70.885262,-8.77703,8.77703,-0.13744,0.47509205,3323.5925,3.3844266,1.4898809,-114.91174,-693.09454,72.864182,-8.6936197,8.6936197,-0.41453001,484.99078,231.14027,253.85051,455.76938,29.221415,242.92842,267.3046,22.710236,24.37616,0.47658694,0.52341306,0.93974853,0.060251486,0.50089288,0.55115396,275.19559,1.15789,0.056076363,3.5122561,1.5165588,0.83171803,250.59375
mol206,OC12CCCC2c2ccccc21,66,5,0.40000001,0.66666669,3,2.1950407,6.88656,170,17,6,24,28.965803,1.2069085,12,1,0.03846154,6,26,0,1,0.03846154,20,0,6.9552851,6.5080719,4.6401091,4.416502,0,160.216,12,0,0,11,0,0,0,0,1,0,0,14,8.181798,7.1817985,5.8223152,5.3223152,0,0.71067685,4.8073549,72,1.8696473,0.77879304,-0.77879304,0.27047193,0.49222672,29.857702,17.061544,0,0,10.324173,0,0,30.521019,49.019615,0,0,0,0,7.7675405,0.87484252,0.60399318,0.053735416,0.12515748,0.39600682,0.071422063,126.45988,87.308174,7.7675405,18.091713,57.24342,10.324173,0.77999997,-0.77700001,0.77999997,-0.77700001,0.27051282,0.4929215,0.87484252,0.60399318,0.053735416,0.12515748,0.39600682,0.071422063,126.45988,87.308174,7.7675405,18.091713,57.24342,10.324173,0.27051282,0.4929215,7.4081631,2.2727273,0.77854669,5.9791379,1.7950121,0.6044715,0.8943854,28.163515,13.118484,4.75881,1,0,0,1,11,0,0,0,0,117.28508,0,13.566921,2.4668,25.385227,0,0,0,6.37115,0,4.4107962,70.572739,56.605217,0,4.7047801,0,25.385227,0,10.781946,0,127.17796,0,0,20.23,0.69134343,144.55159,231.7459,2.3080001,1.2018719,-82.001648,-454.89868,46.847698,-9.4036703,9.4036703,0.2296,77.634262,41.204285,-0.070066877,23.691088,1.1158438,-0.31700617,-3.5968461,5.1292195,0.078722708,10.090673,23.761154,1.3449123,-82.2192,-452.79343,33.08503,-9.3407001,9.3407001,0.02107,0.34002975,854.72327,2.3097227,1.1684083,-77.153252,-446.3121,40.56662,-9.5198097,9.5198097,0.093350001,356.09161,234.89609,121.19554,321.31174,34.779888,183.21895,94.168938,113.70055,89.050011,0.65965068,0.34034932,0.90232885,0.097671174,0.51452756,0.26445141,188.11223,0.94470459,0.12222207,2.3154058,1.2912952,0.8094722,169.59375
mol4022,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccccc1,283,12,0.5,1,6,3.2784486,9.1335964,1553,46,12,41,65.107933,1.5879984,15,4,0.090909094,12,44,5,5,0.11363637,27,0,13.93164,11.273502,8.0388803,5.8153839,0,345.358,26,0,0,20,0,0,0,3,3,0,0,29,18.258783,13.26722,12.575387,8.2828226,0,0.42228913,5.8579812,142,1.518267,2.1793406,-2.1793406,0.12571879,0.16442767,38.243385,62.229012,6.6995511,8.6190128,10.324173,25.899061,0,26.718348,98.03923,0,9.4210396,3.8753545,27.133842,7.7675405,0.76920921,0.53222018,0.11932421,0.23079076,0.46777982,0.11146655,249.96957,172.95535,38.776737,74.999969,152.01419,36.223236,2.178,-2.1789999,2.178,-2.1789999,0.12580349,0.16429555,0.76920921,0.53222018,0.11932421,0.23079076,0.46777982,0.11146655,249.96957,172.95535,38.776737,74.999969,152.01419,36.223236,0.12580349,0.16429555,19.322235,8.1632652,3.6800001,12.971586,5.3847432,2.3970115,2.686487,50.907894,20.954105,9.646389,4,0,0,2,15,36.554882,0,0,9.4210396,200.81857,47.756683,13.566921,2.5014999,21.012543,13.274315,47.724434,25.385227,6.37115,55.931343,0,164.03209,17.643185,2.7567475,9.9397497,47.724434,16.663008,46.39777,12.7423,8.0001755,158.78867,30.9175,32.897186,82,0.76172155,324.96954,453.39139,3.109,7.0793743,-188.43451,-1368.0452,44.186359,-8.8868198,8.8868198,-0.97957999,98.224228,25.989267,-0.048023224,50.809345,0.022487095,-8.8099709,0.21790674,4.4503846,0.5379473,16.734837,50.857368,6.3974872,-188.82191,-1357.7511,2.6400101,-8.9808102,8.9808102,-1.01764,0.98498493,5155.4033,3.8636394,7.0865068,-171.96985,-1338.3027,8.8958397,-8.7978497,8.7978497,-1.04649,576.62433,341.61942,235.00493,467.87341,108.75095,744.04712,512.07574,106.61449,231.97136,0.5924471,0.4075529,0.81140071,0.1885993,1.2903497,0.88805777,349.23285,1.0562921,0.15962401,3.6917303,1.7824957,1.474956,326.95312
mol598,OCC1(C)CCC(C)C1(C)C,94,5,0.40000001,0.66666669,3,1.9753089,6.6571431,133,19,0,31,33.922241,1.0942659,20,6,0.19354838,0,31,0,6,0.19354838,31,0,8.1458845,7.6986704,4.5476084,4.2313805,0,156.269,11,0,0,10,0,0,0,0,1,0,0,11,8.6986704,7.6986704,4.9384871,4.2313805,0,0.68403846,4.4594316,58,2.8550396,0.7920053,-0.7920053,0.26441643,0.49804154,72.511559,23.482065,0,0,10.324173,0,0,17.402626,74.990707,0,0,0,0,7.7675405,0.91237974,0.48509064,0.037619092,0.087620251,0.51490933,0.050001156,188.38696,100.16087,7.7675405,18.091713,106.3178,10.324173,0.79400003,-0.792,0.79400003,-0.792,0.26322418,0.49747476,0.91237974,0.48509064,0.037619092,0.087620251,0.51490933,0.050001156,188.38696,100.16087,7.7675405,18.091713,106.3178,10.324173,0.26322418,0.49747476,9.090909,2.5,1.1111112,9.090909,2.5,1.1111112,2.0661156,31.73786,21.86414,4.7060962,1,0,0,1,10,0,0,0,0,173.51781,0,13.566921,2.4410999,25.385227,0,0,20.926258,4.4107962,0,0,0,37.736813,133.30406,4.7371802,0,25.385227,4.4107962,0,0,37.736813,20.926258,133.30406,20.23,0.61811846,206.47868,252.814,2.813,1.5323378,-81.432259,-511.37039,-88.053749,-10.47074,10.47074,3.30055,47.424591,7.7669816,0.48379385,20.658052,0,0.2446803,0.15326814,5.3351045,0.017355565,13.511186,20.174259,1.3762282,-81.752609,-502.35852,-55.157089,-10.96022,10.96022,2.8424699,0.33964029,728.81384,2.1595929,1.4825239,-77.560715,-502.54941,-83.399078,-10.74947,10.74947,3.10602,353.78934,271.37866,82.41066,318.53278,35.256546,215.47466,65.269241,188.96802,150.20543,0.7670629,0.2329371,0.90034592,0.099654071,0.60904795,0.18448618,210.53209,0.84569728,0.59274536,1.7047741,1.3908294,1.3125049,184.78125
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mol2679,O=[N+]([O-])c1ccc(C=Cc2ccccc2O)c([N+](=O)[O-])c1,186,11,0.45454547,0.83333331,6,3.2642508,8.4852886,982,31,12,31,53.448196,1.7241353,10,5,0.15625,12,32,3,6,0.1875,17,0,10.670786,7.6961522,5.8771849,4.4760675,0,286.24298,21,0,0,14,0,0,0,2,5,0,0,22,15.405413,9.2507124,9.9860706,6.432653,0,0.46827638,5.4594316,104,1.8679889,1.7369162,-1.7369162,0.16387017,0.20682923,14.463444,69.366508,0,0,10.324173,13.399102,0,36.764713,49.019615,0,0,0,67.862099,7.7675405,0.63061327,0.60012513,0.28118536,0.36938673,0.3998749,0.088201374,169.61427,161.41397,75.629639,99.352913,107.55322,23.723274,1.737,-1.734,1.737,-1.734,0.164076,0.20703575,0.63061327,0.60012513,0.28118536,0.36938673,0.3998749,0.088201374,169.61427,161.41397,75.629639,99.352913,107.55322,23.723274,0.164076,0.20703575,17.355371,8.0222225,4.7333822,11.705837,5.2937498,3.0711286,2.9508464,37.517929,13.44407,7.3325648,1,0,0,1,13,0,0,0,0,154.7496,89.719719,13.566921,3.3789999,25.385227,14.171232,0,101.87002,6.37115,0,0,123.50229,35.286369,10.756924,7.6785598,14.171232,25.385227,101.87002,11.614578,5.513495,123.50229,35.286369,0,111.87,0.8342194,268.96719,343.12677,4.105,7.382041,-170.78546,-1007.4512,30.77701,-9.2765598,9.2765598,-1.7789299,62.875557,7.0761237,-7.6756101,37.43354,0.037160341,-7.9775906,1.6013497,3.7939551,0.56274199,12.933427,45.10915,7.2497296,-171.17834,-998.01831,48.943459,-9.2330999,9.2330999,-1.82227,1.294817,4389.7021,3.9160669,7.3011909,-156.0519,-981.62616,6.7259898,-9.4538803,9.4538803,-1.7635601,495.54684,232.68011,262.86673,288.93118,206.61566,404.16537,455.81091,30.186619,51.645554,0.46954212,0.53045791,0.58305526,0.41694474,0.81559467,0.91981399,285.17163,1.1738788,0.024769915,3.6371179,1.6188471,0.57242638,243.84375
mol1757,Clc1ccc(cc1)C=C1SC(=S)N(CN2CCOCC2)C1=O,149,13,0.46153846,0.85714287,7,3.3979607,8.6022778,1137,31,6,37,69.54306,1.8795421,15,3,0.07692308,6,39,3,4,0.1025641,30,0,14.216592,8.9222851,8.546381,3.6487174,0,354.88199,22,0,0,15,1,0,0,2,2,0,2,24,15.526733,9.957819,10.63103,4.7828231,0,0.46637034,5.5849624,114,1.4983172,1.6364737,-1.6364737,0.16271503,0.23052068,58.617615,98.689774,31.384512,0,0,12.949531,0,38.973251,73.852371,0,0,0,13.566921,2.503756,0.91220301,0.38995942,0.048619796,0.087796964,0.61004061,0.039177164,301.51752,128.8963,16.070677,29.020208,201.64143,12.949531,1.633,-1.637,1.633,-1.637,0.16289039,0.23029932,0.91220301,0.38995942,0.048619796,0.087796964,0.61004061,0.039177164,301.51752,128.8963,16.070677,29.020208,201.64143,12.949531,0.16289039,0.23029932,16.84375,7.7134986,4.3083901,16.457809,7.5281291,4.201365,5.63166,48.185894,27.072105,9.3019505,4,0,0,0,15,47.455189,0,0,0,248.8044,23.601206,0,2.4012001,0,11.507411,34.862103,96.742424,3.185575,1.5507339,0,74.073341,17.643185,116.56021,9.4064999,34.862103,6.2486277,0,4.7363091,3.5006065,70.572739,119.64439,116.56021,64.870003,0.85395008,330.53772,415.577,2.711,2.0175841,-170.96362,-1121.1558,8.3734398,-8.9716902,8.9716902,-1.3878599,55.493111,11.308271,1.5660421,38.557232,0.01795931,-1.9820204,0.61164749,3.4760892,0.39974526,1.5219115,36.991188,2.2417336,-173.42906,-1117.5049,-5.4644599,-9.4705496,9.4705496,-1.2407399,0.48618582,6856.6191,4.3955479,3.1005049,-156.41757,-1092.1021,11.66664,-9.2369003,9.2369003,-1.83532,567.27905,362.3013,204.97777,523.56635,43.712719,591.638,335.54861,157.32352,256.08939,0.63866502,0.36133498,0.92294317,0.077056818,1.04294,0.59150535,340.64502,1.1539119,0.055593602,4.1482897,1.3697246,0.97809601,307.54688
mol6,O=C(OC)C1=Cc2ccccc2C1C,31.5,7,0.42857143,0.75,4,2.5758195,7.3247094,284,21,6,26,34.172333,1.3143204,12,4,0.14814815,6,27,2,4,0.14814815,19,0,8.2805986,7.4641018,4.6258979,3.809401,0,188.226,14,0,0,12,0,0,0,0,2,0,0,15,10.129392,8.4222851,6.736382,5.0436769,0,0.61744827,4.9068904,72,2.04267,0.96165657,-0.96165657,0.30170053,0.32753846,44.267742,34.123089,0,0,0,14.708499,0,16.671984,67.767296,0,0,0,13.566921,2.503756,0.84102428,0.5191381,0.083005719,0.15897572,0.4808619,0.075970009,162.83011,100.50996,16.070677,30.779177,93.099327,14.708499,0.963,-0.96100003,0.963,-0.96100003,0.30114228,0.32778355,0.84102428,0.5191381,0.083005719,0.15897572,0.4808619,0.075970009,162.83011,100.50996,16.070677,30.779177,93.099327,14.708499,0.30114228,0.32778355,10.515555,4.2448978,1.8834721,7.6497684,3.0045149,1.3052555,1.6417031,30.725515,15.992484,5.5333524,1,0,0,0,11,13.566921,0,0,0,152.94351,17.212255,0,2.3601,0,7.7454643,34.862103,0,6.37115,38.569443,4.4107962,70.572739,17.643185,33.326015,5.4850001,34.862103,0,0,13.967521,0,70.572739,25.388649,68.709885,26.299999,0.70368159,193.60928,267.48746,2.6849999,2.1550584,-101.5477,-558.48047,-41.600399,-9.2268496,9.2268496,-0.69450003,37.142136,18.010353,-0.46487749,21.225626,0.012559767,-0.96392262,-0.93294942,2.1248426,0.079121366,-3.2982965,21.690504,2.4577909,-101.81185,-554.61652,-46.620201,-9.1463604,9.1463604,-0.74189001,0.13211727,1509.6597,2.8320422,2.0467196,-95.119629,-548.08368,-45.920109,-9.3129301,9.3129301,-0.76433998,398.2843,265.50952,132.77478,362.94916,35.335155,255.68567,127.59656,132.73474,128.08911,0.66663319,0.33336684,0.91128159,0.088718422,0.64196771,0.32036552,218.67284,0.97416008,0.042736348,2.8430035,1.5812628,0.58772761,193.21875
mol3963,N1=C(N=C(c2ccccc2)C1=C=1C=CC=CC=1)c1ccccc1,275,10,0.40000001,0.66666669,6,3.1382401,8.7813492,1149,34,12,38,46.57922,1.2257689,15,2,0.048780486,12,41,6,3,0.073170729,23,0,12.554681,11.660254,7.6264782,6.7320509,0,295.36499,23,0,0,21,0,0,0,2,0,0,0,26,15.484917,14.070704,11.415816,9.7828226,0,0.46357921,5.7004399,122,1.461316,1.3434736,-1.3434736,0.1427184,0.1629989,4.4170794,77.37989,0,11.190562,0,0,0,24.509808,159.31375,2.2085397,0,11.365152,0,0,0.96086174,0.67977822,0.03913825,0.03913825,0.32022178,0,279.01962,197.39725,11.365152,11.365152,92.987534,0,1.363,-1.364,1.363,-1.364,0.11885547,0.16495602,0.96086174,0.67977822,0.03913825,0.03913825,0.32022178,0,279.01962,197.39725,11.365152,11.365152,92.987534,0,0.11885547,0.16495602,16.467455,7.9200001,3.8194444,10.564814,4.967926,2.3549521,2.2819657,49.161896,19.038105,9.3422461,2,0,0,0,18,11.365152,0,0,0,243.75304,24.589664,0,4.5942998,0,5.513495,0,0,6.37115,37.859333,0,264.64777,0,0,9.5833998,0,33.57106,0,10.659424,0,264.64777,5.513495,0,24.719999,0.68031037,290.3848,434.16211,5.171,1.2440881,-143.31563,-1014.9602,167.339,-9.4298201,8.0677099,-5.26513,167.56914,61.24918,0.51036453,51.861938,0.37521821,-4.233211,-8.0486374,52.8344,66.043015,9.2970419,51.351574,1.0466609,-143.43951,-1009.3827,132.48947,-9.2948999,8.1415901,-5.2597699,0.21574715,4215.9077,3.7780354,1.0280584,-131.83362,-995.3316,148.45319,-9.4178104,8.2568398,-5.5204101,560.40613,302.39166,258.01443,550.06348,10.342633,406.4144,346.5134,44.37722,59.900997,0.53959382,0.46040618,0.98154438,0.018455604,0.72521406,0.61832553,326.43973,0.93976432,0.043645348,3.4575603,2.4293027,0.72233516,314.29688
mol3517,O=C1Oc2ccccc2c2[nH0]c(NC)c(cc12)C(=O)OCC,232.5,11,0.45454547,0.83333331,6,3.1007457,8.6475048,982,39,12,36,58.814331,1.6337314,14,6,0.15789473,12,38,2,6,0.15789473,24,0,12.174065,9.5938578,6.8683167,4.3618073,0,298.298,22,0,0,16,0,0,0,2,4,0,0,24,15.68987,10.861443,10.651397,5.8400998,0,0.46637034,5.5849624,116,1.7666475,1.8938756,-1.8938756,0.15887462,0.16454668,27.800856,64.384148,19.809576,0,0,14.708499,14.708499,66.496178,36.764713,0,0,5.6825762,29.774488,2.503756,0.76160693,0.4996641,0.13431121,0.23839308,0.50033587,0.10408186,215.25546,141.22171,37.960819,67.377823,141.41158,29.416998,1.893,-1.8940001,1.893,-1.8940001,0.15900686,0.16473073,0.76160693,0.4996641,0.13431121,0.23839308,0.50033587,0.10408186,215.25546,141.22171,37.960819,67.377823,141.41158,29.416998,0.15900686,0.16473073,16.84375,7.2664361,3.2986112,11.828333,5.0090995,2.2434397,2.6931496,42.903103,23.032898,8.047945,3,0,0,1,11,32.816418,0,0,5.6825762,171.03447,60.773144,0,2.4995999,10.999887,50.287209,10.999887,20.926258,54.095581,32.897186,0,94.158241,0,40.897362,8.0134697,58.724319,27.785418,0,11.614578,26.280993,88.215919,36.417187,66.223206,77.519997,0.77887523,282.63327,382.9856,2.5869999,4.1857467,-170.68907,-1116.4191,-93.016869,-9.17167,9.17167,-1.16322,82.166077,24.641363,-2.4625781,49.019936,0.0053705471,-1.5417123,0.71793228,3.5341606,4.7201729,4.247313,51.482513,3.7930679,-171.12364,-1109.3047,-105.69044,-9.17103,9.17103,-1.21952,0.33845726,3939.1809,3.6339402,3.5661747,-156.55894,-1094.1292,-108.73517,-8.9187202,8.9187202,-1.20793,525.771,324.51111,201.25987,428.86819,96.902786,614.2995,381.18619,123.25124,233.11333,0.61721003,0.38279,0.81569391,0.18430607,1.1683786,0.72500426,304.1301,1.0713284,0.010118402,3.6859558,2.1113501,0.37077126,278.4375
mol2407,O=C(C=CNc1ccccc1)c1ccc2CCCCc2c1,174.5,13,0.46153846,0.85714287,7,3.4654047,8.4426212,1076,29,12,40,51.455879,1.286397,19,4,0.095238097,12,42,2,5,0.11904762,28,0,12.010179,11.10193,7.4706321,6.7278328,0,277.367,21,0,0,19,0,0,0,1,1,0,0,23,14.493353,12.786246,10.3265,8.8409014,0,0.48250595,5.523562,106,1.3607267,1.2346065,-1.2346065,0.1514537,0.23266341,43.031178,42.653858,8.6190128,8.458519,0,0,0,104.98786,61.274521,0,0,0,13.703812,0,0.95153016,0.63653302,0.048469819,0.048469819,0.36346698,0,269.02496,179.9662,13.703812,13.703812,102.76257,0,1.234,-1.2359999,1.234,-1.2359999,0.15153971,0.23220065,0.95153016,0.63653302,0.048469819,0.048469819,0.36346698,0,269.02496,179.9662,13.703812,13.703812,102.76257,0,0.15153971,0.23220065,15.879017,8.0222225,4.4875345,11.409887,5.660697,3.1224918,3.0756147,48.011066,22.388933,8.6597099,1,0,0,1,17,13.566921,0,0,5.6825762,232.43556,15.158071,0,4.3738399,0,23.698362,0,0,33.418941,37.736813,0,176.00302,37.736813,2.7567475,8.6619196,23.862217,0,0,9.5567245,20.767498,251.47664,5.6876111,0,29.1,0.67237836,282.72876,412.51624,4.2069998,2.0609729,-139.68199,-935.63104,13.7273,-8.3471804,8.3471804,-0.42289001,63.453625,10.706989,-0.31975028,50.490856,0.030021146,-0.75560623,0.9577179,4.1527524,2.4573839,-2.8847125,50.810608,1.7004917,-139.90317,-924.31897,25.846149,-8.4791603,8.4791603,-0.42817,0.54180205,5795.3955,4.5710306,1.8492038,-130.06346,-919.00208,13.43034,-8.1921997,8.1921997,-0.53412002,551.79779,331.7894,220.00841,532.80396,18.993864,409.4281,271.93039,111.78098,137.49771,0.60128802,0.39871201,0.9655782,0.034421787,0.74198937,0.49280804,317.7056,0.93389559,0.0082058702,4.8168192,1.5154628,0.43633765,297
mol1259,[N+]=1=NC(C)=CC=1c1ccccc1,127.5,7,0.42857143,0.75,4,2.5456429,6.8434668,197,13,6,21,28.490061,1.3566695,9,2,0.090909094,6,22,3,2,0.090909094,13,0,6.8585286,5.9641018,3.8852475,3.2380338,0,157.196,12,0,0,10,0,0,0,2,0,0,0,13,8.3889055,6.9746914,5.8601732,4.5436769,0,0.68129086,4.7004399,60,1.8581703,1.2930797,-0.2930797,0.29077467,0.21058097,12.796158,49.476799,16.12059,0,0,0,6.6995511,43.257484,36.764713,0,0,0,0,0,0.95942503,0.48464435,0,0.040574986,0.51535565,0.040574986,158.41574,80.022194,0,6.6995511,85.093102,6.6995511,0.58600003,-0.588,0.58600003,-0.588,0.11604095,0.30782312,1,0.68635505,0,0,0.31364495,0,165.1153,113.32772,0,0,51.787575,0,0.11604095,0.30782312,8.5917158,3.8062284,2.0408163,5.5901208,2.3669209,1.2242175,1.1026145,25.801138,11.158863,4.8842254,1,0,1,0,8,9.4210396,0,9.4210396,0,126.46796,13.399102,0,2.0534999,0,18.194534,0,0,3.185575,19.419756,0,105.85911,0,33.326015,4.6996398,15.437786,16.663008,0,5.9423227,0,105.85911,2.7567475,33.326015,24.719999,0.68996608,165.1153,227.8315,2.987,3.6623614,-78.691696,-398.20197,117.62666,-9.6864595,8.5865402,-5.52701,43.868195,16.710155,4.059164,22.312662,0.00037315802,-46.203369,-0.015148099,1.9777278,1.3694204,2.8824251,18.253498,4.2076001,-78.813477,-396.97052,93.30394,-9.1491098,10.47457,-6.4500599,1.325814,1159.6271,2.7160542,3.6931386,-71.336143,-386.5032,100.76958,-9.8334398,8.7119999,-5.6765699,365.90054,252.83708,113.06348,357.54697,8.3535948,327.17117,33.127602,139.77359,294.04358,0.69099945,0.30900058,0.97716975,0.022830233,0.89415324,0.090537168,189.38165,0.94571757,0.0086538568,2.9607584,1.2839774,0.27542782,166.21875
mol868,O=C1C(=NO)C(=O)C2(C)CCC1C2(C)C,109,6,0.5,1,3,2.2672262,7.5770268,296,33,0,30,45.794724,1.5264908,15,4,0.12903225,0,31,3,5,0.16129032,28,0,9.2024879,7.4915638,5.1710072,4.3391519,0,209.245,15,0,0,11,0,0,0,1,3,0,0,16,11.430721,7.7236147,6.8592076,4.5891519,0,0.59002918,5,86,2.4251115,1.2356766,-1.2356766,0.199596,0.23462978,59.715405,0,0,23.61659,10.324173,0,0,17.402626,56.243034,10.885262,0,0,38.299984,0,0.77539462,0.56738216,0.17691581,0.22460537,0.43261781,0.047689557,167.86292,122.83091,38.299984,48.624157,93.656166,10.324173,1.239,-1.2359999,1.239,-1.2359999,0.19935432,0.23462783,0.77539462,0.56738216,0.17691581,0.22460537,0.43261781,0.047689557,167.86292,122.83091,38.299984,48.624157,93.656166,10.324173,0.19935432,0.23462783,11.484375,3.2455418,1.1992861,9.4519567,2.6309617,0.96017313,1.6578491,32.867893,18.314104,5.4751148,4,0,0,1,8,38.019104,0,0,0,122.05088,23.61659,16.965525,1.4109,0,14.131969,73.328537,0,4.4107962,19.399862,0,0,37.736813,99.978043,5.4689798,47.724434,19.399862,30.014898,0,0,37.736813,14.131969,99.978043,66.730003,0.76359391,216.48708,274.02652,0.82599998,2.5836892,-120.4308,-742.66113,33.933289,-10.1597,10.1597,-0.34630999,174.05545,88.589615,4.7530556,53.338402,0.44821247,-4.9786458,0.76931632,21.881218,0.24184823,9.0344257,48.584198,2.1850843,-120.82812,-735.00916,45.083519,-10.42043,10.42043,-0.44758999,0.57479143,1249.9767,2.4441249,2.3338673,-111.5508,-725.47601,20.583759,-10.13814,10.13814,-0.49056,383.73306,227.30614,156.42693,270.71158,113.02149,281.63232,193.34367,70.879219,88.288635,0.59235483,0.40764517,0.70546848,0.29453155,0.73392767,0.50384939,220.15633,1.0441855,0.50212264,1.8989031,1.4023558,1.3455744,200.39062
mol2559,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCc1ccc(C)cc1C,180,12,0.5,1,6,3.4272406,8.8708906,1440,36,12,39,67.162796,1.722123,15,8,0.2,12,40,3,8,0.2,25,0,13.106877,9.6712084,7.058826,5.073638,0,329.31198,24,0,0,16,0,0,0,3,5,0,0,25,17.853006,10.991199,11.273765,6.8120985,0,0.42571631,5.643856,120,1.8713801,2.0193541,-2.0193541,0.13782185,0.17232861,63.294449,56.642601,0,8.6190128,0,26.348633,0,41.912434,38.973251,0,0,0,81.429016,0.13689101,0.65995777,0.51189029,0.25701684,0.34004223,0.48810974,0.083025403,209.44174,162.4516,81.56591,107.91454,154.90469,26.348633,2.0190001,-2.0179999,2.0190001,-2.0179999,0.13769193,0.17244796,0.65995777,0.51189029,0.25701684,0.34004223,0.48810974,0.083025403,209.44174,162.4516,81.56591,107.91454,154.90469,26.348633,0.13769193,0.17244796,20.313601,9.087347,5.7619047,14.373448,6.3249226,3.9629517,3.787956,45.471893,20.528105,8.5564899,1,0,0,1,15,13.566921,0,0,5.6825762,190.8576,94.210732,0,3.3162401,18.01075,19.430016,0,101.87002,36.604515,0,0,105.85911,0,90.605103,8.7041998,38.033447,0,119.88077,12.7423,5.513495,124.29868,5.2587838,66.652031,120.74,0.80945742,317.35629,406.83054,3.605,5.6692414,-193.88797,-1264.0629,14.22331,-9.6702499,9.6702499,-2.0376501,56.445351,8.0285606,-12.841506,40.058552,0.048673891,-9.6659946,2.0347636,4.7356834,0.53970987,1.5391157,52.900059,5.193625,-194.35826,-1252.87,39.243069,-9.6827898,9.6827898,-2.0297,1.038247,5988.8564,4.2645006,5.6292496,-176.75917,-1234.6177,-17.771839,-9.7521095,9.7521095,-2.0724101,562.28271,281.69476,280.58795,351.30228,210.98044,568.7417,566.2265,1.106814,2.5152454,0.50098419,0.49901578,0.62477869,0.37522128,1.0114871,1.0070138,333.09158,1.1199303,0.090411536,3.8866839,1.6332167,1.168668,294.04688
mol2688,Sc1sc([nH0][nH0]1)C,186.5,4,0.5,1,2,1.7170408,5.2595143,41,4,5,11,21.298861,1.93626,4,2,0.18181819,5,11,0,2,0.18181819,6,0,5.460813,2,3.042779,0.5,1,132.211,7,0,0,3,0,0,0,2,0,0,2,7,5.276021,2.1547005,3.2876937,0.57735026,0,0.86312056,3.8073549,32,2.3387902,0.48515743,-0.48515743,0.42317316,0.3419272,21.471771,10.651674,7.7810974,0,19.760618,0,0,18.747677,0,26.362989,18.842079,0,0,0,0.84014761,0.51734209,0,0.15985239,0.48265791,0.15985239,103.85729,63.952747,0,19.760618,59.665161,19.760618,0.48300001,-0.48500001,0.48300001,-0.48500001,0.42443064,0.34226805,0.84014761,0.51734209,0,0.15985239,0.48265791,0.15985239,103.85729,63.952747,0,19.760618,59.665161,19.760618,0.42443064,0.34226805,5.1428571,1.8518518,1.1851852,5.7796555,2.1267359,1.3937113,1.7559717,15.947172,10.252828,3.3734388,2,0,0,0,3,18.842079,0,0,0,80.553581,19.327288,0,0.90722001,0,33.326015,0,0,0.92957383,46.107109,0,0,0,64.603706,3.1898999,0,33.326015,0,0.92957383,0,0,0,110.71082,64.580002,0.97873682,123.6179,135.0833,1.8049999,2.7243569,-53.806522,-201.2588,53.715641,-8.9084101,8.9084101,-0.88846999,2.8819518,2.2076566,-0.17008881,0.57376707,0.00010200834,-3.1794817,-0.13956206,0.23949581,0.3048915,0.00049244816,0.74385589,2.2450206,-56.882851,-205.80879,31.327311,-9.7128401,9.7128401,-1.0831701,0.55486357,515.24341,1.9741149,1.7989122,-48.230709,-189.51585,62.63369,-9.4112501,9.4112501,-1.329,282.38593,153.06551,129.32042,239.37753,43.008389,73.930634,62.720406,23.745077,11.210232,0.54204369,0.45795634,0.84769642,0.15230359,0.26180708,0.22210883,134.11499,1.1781543,0.026703237,2.3136811,0.77068573,0.37808153,112.21875
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mol322,Clc1ccc(NN=C(C(=O)OCC)C(=O)C(F)(F)F)cc1,75.5,11,0.45454547,0.83333331,6,3.2317009,8.5000305,984,29,6,31,65.831482,2.1235962,10,8,0.25806451,6,31,3,9,0.29032257,22,0,11.456253,7.0165076,6.0106287,3.2784741,1,322.66998,21,0,0,12,1,3,0,2,3,0,0,21,16.043606,7.9222851,9.7522373,4.2954416,0,0.45371634,5.3923173,100,2.5707502,1.9946808,-1.9946808,0.22921863,0.1556357,24.015455,40.54361,0,8.6190128,6.6995511,8.458519,23.754002,67.767296,29.581947,0,49.022301,0,27.133842,2.503756,0.76206237,0.61093223,0.10287286,0.23793766,0.38906777,0.1350648,219.54962,176.00914,29.637598,68.549667,112.09015,38.912071,1.993,-1.995,1.993,-1.995,0.22930256,0.15538847,0.76206237,0.61093223,0.10287286,0.23793766,0.38906777,0.1350648,219.54962,176.00914,29.637598,68.549667,112.09015,38.912071,0.22930256,0.15538847,19.047619,8.5850182,6.328125,15.374566,6.850141,5.004776,5.0151401,36.24493,19.45307,7.1001377,3,0,0,1,12,36.554882,0,0,9.4210396,193.57401,39.069878,0,2.8287001,0,41.837566,58.724319,20.926258,0,16.663008,0,74.073341,0,120.11175,7.0544701,58.724319,61.543346,7.7595162,0,24.145582,70.572739,37.116081,72.474655,67.760002,0.9524647,288.09927,338.77368,2.96276,5.6854229,-211.51248,-1180.0775,-204.93958,-9.2686996,9.2686996,-1.12828,48.495068,12.48204,1.7919879,27.011822,0.088313259,-1.5578096,-0.00092530064,1.5765991,2.0297129,7.3372207,25.219833,5.5746021,-210.25523,-1170.9407,-204.2057,-9.3668804,9.3668804,-1.24665,0.63151294,4713.4575,3.8219984,5.4013252,-191.59807,-1142.3055,-209.71185,-9.1627197,9.1627197,-1.1614799,505.0723,190.03709,315.03522,424.03485,81.037468,378.74393,628.49524,124.99812,249.75133,0.37625721,0.62374282,0.83955276,0.16044727,0.74988061,1.2443669,297.27481,1.2642106,0.060884874,2.8463864,2.2720573,0.70234185,255.23438
mol4200,Clc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1,353,11,0.45454547,0.83333331,6,3.1710756,8.0134706,660,25,6,25,50.470753,2.0188301,7,2,0.07692308,6,26,4,3,0.11538462,16,0,9.6152525,5.309401,5.1978998,2.3213673,0,266.64398,18,0,0,10,1,0,0,4,3,0,0,19,13.120955,6.2925286,8.5585508,3.2996597,0,0.52150291,5.2479277,90,1.7611339,1.9384302,-1.9384302,0.17000835,0.1408996,11.219297,17.061544,0,25.857038,6.6995511,25.899061,17.440542,49.019615,29.581947,0,13.296394,13.566921,27.407623,0,0.6160562,0.56052631,0.17285225,0.3839438,0.43947369,0.21109156,146.03584,132.8725,40.974545,91.013702,104.17703,50.039154,1.938,-1.939,1.938,-1.939,0.17027864,0.14079422,0.6160562,0.56052631,0.17285225,0.3839438,0.43947369,0.21109156,146.03584,132.8725,40.974545,91.013702,104.17703,50.039154,0.17027864,0.14079422,14.409972,6.43787,3.9958377,10.930809,4.7973213,2.938488,2.9132559,31.253551,12.926449,6.3005576,4,0,0,3,6,50.121803,0,0,20.786192,97.33567,56.738708,0,0.50019997,36.0215,35.9925,47.724434,0,0,16.663008,0,74.073341,0,65.767609,6.4531102,71.586647,16.663008,36.0215,0,24.145582,70.572739,18.104271,39.148643,99.660004,0.9204644,237.04953,289.6842,0.78200001,3.0996046,-153.42621,-811.04828,-34.94648,-9.3072004,9.3072004,-1.35736,42.790947,13.280229,-9.4319801,20.350721,0.00024051977,-7.0509458,0.45339549,1.6312438,1.4771367,7.0751166,29.782701,2.2337782,-152.90952,-808.08472,-53.528271,-9.4590502,9.4590502,-1.42775,0.3421666,4141.521,3.9410689,3.7009904,-136.10022,-787.39667,-58.56945,-9.1391096,9.1391096,-1.4366601,446.42712,201.39153,245.03558,282.86447,163.56264,390.29675,475.12402,43.644073,84.827248,0.45111847,0.54888153,0.63361853,0.3663815,0.87426764,1.0642812,244.04774,1.2272719,6.3386442e-06,3.4543447,1.4434144,0.0086968876,217.26562
mol2210,N(Nc1ccccc1)=C(Cc1ccccc1)c1ccc2ccccc2c1,166,12,0.5,1,6,3.3817418,9.129138,1733,37,22,46,55.60619,1.2088301,20,5,0.10204082,23,49,1,6,0.12244898,25,0,14.469275,13.522061,8.7910719,8.0938578,0,336.43799,26,0,0,24,0,0,0,2,0,0,0,29,17.606237,16.192024,12.882143,11.565646,0,0.42228913,5.8579812,134,1.3425293,1.4084277,-1.4084277,0.10994184,0.14163616,23.931637,79.211113,0,8.6190128,0,0,0,45.598869,171.56865,0,13.296394,0,0,0,1,0.67342675,0,0,0.32657328,0,342.22568,230.46391,0,0,111.76176,0,1.409,-1.406,1.409,-1.406,0.1100071,0.14153628,1,0.67342675,0,0,0.32657328,0,342.22568,230.46391,0,0,111.76176,0,0.1100071,0.14153628,19.322235,9.9722996,5.5177011,12.954044,6.5687218,3.5887642,3.2727504,57.77586,22.524139,10.813606,1,0,0,1,22,9.4210396,0,0,9.4210396,293.38705,13.399102,0,5.8986702,0,20.644976,0,0,6.37115,35.531414,0,305.08005,0,2.7567475,11.06957,0,16.663008,0,6.37115,25.790905,318.80255,2.7567475,0,24.389999,0.6667152,342.22568,504.62024,6.8660002,2.1671054,-163.02104,-1265.6891,133.63475,-8.3683901,8.3683901,-0.49548,92.156227,8.5394058,0.34535375,61.978535,0.054203276,-1.0083824,0.11581175,6.0144558,0.30916488,15.453817,61.633183,2.2398412,-163.16568,-1255.7512,127.66629,-8.5254297,8.5254297,-0.57947999,0.22680977,5613.0732,4.0845842,2.3754532,-150.62497,-1241.9214,127.86101,-8.4813204,8.4813204,-0.68450999,630.63776,355.86237,274.77539,630.63776,0,501.4101,386.3342,81.086975,115.07587,0.56428969,0.43571034,1,0,0.79508412,0.61260873,385.99777,0.95278692,0.13974537,3.326175,2.7020252,1.2434084,353.10938
mol267,O=C1Cc2c1ccc1ccccc21,72,7,0.42857143,0.75,4,2.4614966,7.1029301,224,19,10,21,25.219116,1.2009103,8,0,0,11,23,1,0,0,11,0,7.0794568,6.6712084,4.3992648,4.1951408,0,168.19499,13,0,0,12,0,0,0,0,1,0,0,15,8.8364992,7.8364987,6.3601732,5.7828231,0,0.67461002,4.9068904,74,1.757561,0.67848331,-0.67848331,0.24725576,0.42993015,19.440624,25.592316,0,8.458519,0,0,0,6.6256189,73.529427,0,0,0,13.566921,0,0.9078418,0.63664007,0.092158176,0.092158176,0.36335993,0,133.6465,93.721962,13.566921,13.566921,53.491459,0,0.67699999,-0.67900002,0.67699999,-0.67900002,0.24815361,0.43004417,0.9078418,0.63664007,0.092158176,0.092158176,0.36335993,0,133.6465,93.721962,13.566921,13.566921,53.491459,0,0.24815361,0.43004417,8.3199997,3,1.171875,5.4801068,1.8986447,0.71662498,0.8003673,27.256344,9.7036562,5.1576471,1,0,0,0,11,13.566921,0,0,0,119.49362,8.458519,0,2.5785699,0,5.6876111,0,0,30.233366,18.868406,0,111.00504,0,0,5.1982498,23.862217,0,0,6.37115,5.1459289,124.72751,5.6876111,0,17.07,0.7095989,147.21342,237.02827,2.7590001,3.331511,-85.178261,-441.81039,54.885029,-8.8403797,8.8403797,-0.85258001,46.541004,18.671167,-0.070553117,26.66799,6.4989574e-05,-2.1069472,-2.9980502,4.5014944,0.010361838,-0.30166173,26.738543,3.1717556,-85.311768,-440.45834,31.518339,-8.7628803,8.7628803,-0.89736998,0.55342746,1087.6307,2.5429287,2.9941206,-79.638725,-432.0011,40.410488,-8.9438896,8.9438896,-0.91970998,352.50269,194.33267,158.17003,314.22351,38.279182,131.56322,107.39745,36.162636,24.165766,0.55129415,0.44870588,0.89140743,0.1085926,0.37322614,0.30467129,183.25786,0.94029349,0.014176926,2.3171506,1.6560779,0.27589592,178.875
mol1134,S1c2[nH0][nH0]c([nH0]2NC1C=CC)c1c[nH0]ccc1,121,10,0.5,1,5,2.9923787,7.8601065,521,23,11,28,46.888802,1.6746,11,3,0.1,11,30,1,4,0.13333334,18,0,10.055051,6.5414519,6.1806202,2.7380338,0,245.31,17,0,0,11,0,0,0,5,0,0,1,19,11.664926,7.5520415,8.381341,3.7651849,0,0.56150466,5.2479277,90,1.6055034,1.2950087,-1.2950087,0.16080451,0.20274502,48.496529,34.979725,8.6190128,11.190562,13.166624,0,0,43.257484,44.270424,18.842079,0,3.8753545,5.6825762,0,0.90220964,0.49887139,0.041130543,0.097790338,0.50112861,0.056659795,209.65582,115.92792,9.5579309,22.724554,116.45245,13.166624,1.295,-1.296,1.295,-1.296,0.16061775,0.2029321,0.90220964,0.49887139,0.041130543,0.097790338,0.50112861,0.056659795,209.65582,115.92792,9.5579309,22.724554,116.45245,13.166624,0.16061775,0.2029321,12.055402,5.3254437,2.4197531,9.3042717,4.0379062,1.8088963,2.2099869,35.094723,18.265278,6.7510824,3,0,0,1,10,24.524654,0,0,9.4210396,163.88622,24.357187,0,1.6635,0,69.776344,2.3471277,0,0,0.69307917,0,110.51495,0,65.545555,6.7073698,0,51.888115,0.69307917,2.3471277,23.401724,105.00145,0,65.545555,55.630001,0.80028528,232.38037,306.5282,1.359,5.177125,-120.73785,-719.6571,174.42743,-8.6298103,8.6298103,-0.73952001,34.032372,9.533926,2.3655427,21.214375,0.012168697,-2.9933462,-0.91585261,3.3778782,0.16151302,0.80987525,18.848833,4.5394921,-122.46942,-721.37579,111.7659,-9.2155704,9.2155704,-0.82631999,0.36858201,2714.4412,3.3264623,5.421247,-106.95233,-694.51709,143.41951,-9.0867796,9.0867796,-0.99471003,463.07043,270.35745,192.71298,430.32526,32.745178,350.11288,249.75603,77.644455,100.35685,0.58383656,0.41616344,0.92928684,0.07071317,0.75606835,0.53934783,257.6142,1.0950575,0.039808016,3.4923012,1.529382,0.69678205,224.01562
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mol4080,O=[N+]([O-])c1ccc2c([N+]([O-])=C(c3ccc(cc3)C3=[N+]([O-])c4cc([N+](=O)[O-])ccc4C3=O)C2=O)c1,294,17,0.47058824,0.8888889,9,3.8276577,9.8582535,3633,65,18,44,76.888214,1.7474594,10,4,0.083333336,18,48,6,4,0.083333336,24,0,16.828344,11.773502,9.6427689,6.7974348,0,458.34198,34,0,0,22,0,0,0,4,8,0,0,38,24.308672,13.999271,16.184448,9.5656462,0,0.34983629,6.2479277,192,1.2090759,3.3746917,-3.3746917,0.082214795,0.16275027,24.509808,79.636818,4.4170794,0,13.399102,43.715244,0,73.529427,0,0,0,0,94.995941,33.931049,0.49463755,0.54995233,0.3502171,0.50536245,0.45004764,0.15514535,182.09312,202.45641,128.92699,186.04134,165.67805,57.114346,3.378,-3.372,3.378,-3.372,0.082001187,0.16281138,0.49463755,0.54995233,0.3502171,0.50536245,0.45004764,0.15514535,182.09312,202.45641,128.92699,186.04134,165.67805,57.114346,0.082001187,0.16281138,25.641273,10.045184,4.4988661,17.082014,6.6023612,2.9289806,3.3171067,56.20393,18.596069,11.09272,4,0,0,0,16,61.064888,0,0,0,174.97517,124.97644,0,3.1578,0,39.153122,0,155.5423,60.466732,0,0,176.43184,0,11.02699,11.60886,69.988838,0,155.5423,12.7423,11.02699,176.43184,16.888718,0,183.28,0.8903178,368.13446,514.80719,4.0619998,0.073068462,-274.51425,-1932.13,132.78777,-8.8524303,8.8524303,-2.5139101,114.97914,51.602474,-15.659483,50.88158,0.026406603,-27.120436,1.0165576,5.2649713,0.77338839,6.187149,66.541061,1.4332432,-275.08679,-1913.5753,126.93995,-9.3283997,9.3283997,-2.39363,0.034410037,16088.395,5.924634,0.090537287,-249.2009,-1887.7947,49.44442,-8.9332304,8.9332304,-2.4496801,664.15033,313.24014,350.91019,332.64059,331.50974,1058.1252,1183.2692,37.670048,125.14395,0.47164044,0.52835959,0.50085133,0.49914864,1.5932014,1.7816285,401.33817,1.2276161,0.0045597013,5.6002779,1.531057,0.37816191,373.35938
mol264,O=[N+]([O-])c1ccccc1C(C#N)C(=O)C,71.5,6,0.5,1,3,2.5306921,7.5534048,348,22,6,23,40.067757,1.7420764,8,5,0.2173913,6,23,2,5,0.2173913,14,1,8.0059233,5.8867512,4.2098618,3.1933756,1,204.185,15,0,0,10,0,0,0,2,3,0,0,15,11.422285,6.8449349,7.0745859,4.3020949,0,0.56650949,4.9068904,70,2.7184408,1.1793499,-1.1793499,0.23395094,0.2509639,25.051062,47.86301,0,8.458519,0,6.6995511,0,18.747677,36.764713,0,17.742489,0,47.497971,0,0.74046439,0.57824904,0.22745347,0.25953561,0.42175096,0.032082133,154.62747,120.75285,47.497971,54.197521,88.072144,6.6995511,1.181,-1.177,1.181,-1.177,0.23370026,0.25148684,0.74046439,0.57824904,0.22745347,0.25953561,0.42175096,0.032082133,154.62747,120.75285,47.497971,54.197521,88.072144,6.6995511,0.23370026,0.25148684,13.066667,5.915,3.2256,8.5243158,3.7271025,1.9749136,2.1180665,27.540344,11.619656,5.3805742,2,0,0,0,9,31.30941,0,0,0,121.38705,49.089119,0,1.790984,0,12.773228,23.862217,98.596107,3.185575,0,4.4107962,70.572739,0,36.082764,5.21314,30.947832,31.059357,50.935009,24.198118,2.7567475,70.572739,5.6876111,33.326015,86.68,0.80811435,208.825,252.66844,1.125,5.2214966,-119.73051,-633.77661,25.649,-10.70754,10.70754,-1.22442,33.86615,4.1270785,-4.1143036,19.203941,0.021916749,-4.6247497,0.62639201,2.931385,0.6316911,6.9554381,23.318245,5.1558838,-119.99048,-628.74402,38.46357,-10.58118,10.58118,-1.2535,1.041031,1405.2944,2.6234438,5.3395138,-108.80885,-616.8739,15.41694,-10.85734,10.85734,-1.35162,388.2464,172.56201,215.6844,287.53961,100.70678,203.79573,253.86053,43.122391,50.064808,0.44446516,0.55553484,0.7406112,0.25938883,0.52491337,0.6538645,217.28238,1.1100781,0.32686639,2.0942578,1.4797817,1.1973338,183.9375
mol128,O=C(Oc1ccccc1C=Cc1ccccc1)C,56,10,0.5,1,5,3.1486831,8.0286398,666,22,12,32,40.697033,1.2717823,14,5,0.15151516,12,33,2,6,0.18181819,19,0,10.16735,9.350853,5.7610898,5.1487174,1,238.286,18,0,0,16,0,0,0,0,2,0,0,19,12.794683,11.087576,8.7540197,7.3601732,0,0.52150291,5.2479277,86,1.7483493,1.168965,-1.168965,0.22585173,0.23724703,33.752377,55.377766,0,0,0,14.708499,0,14.463444,122.54904,0,0,0,16.070677,0,0.88020021,0.59583563,0.06255085,0.11979979,0.40416437,0.057248935,226.14262,153.08316,16.070677,30.779177,103.83864,14.708499,1.168,-1.169,1.168,-1.169,0.2260274,0.23695466,0.88020021,0.59583563,0.06255085,0.11979979,0.40416437,0.057248935,226.14262,153.08316,16.070677,30.779177,103.83864,14.708499,0.2260274,0.23695466,14.409972,7.5555553,4.8979592,9.7397804,4.9769053,3.1650367,2.6929979,39.099102,18.178898,7.3164573,1,0,0,0,14,13.566921,0,0,0,207.71896,25.670774,0,3.7823,10.999887,7.7454643,23.862217,0,6.37115,0,0,158.78867,35.286369,38.569443,7.3120999,23.862217,10.999887,0,11.614578,0,158.78867,43.031834,33.326015,26.299999,0.68571699,256.92181,347.49905,4.441,1.4385611,-124.91975,-763.60889,-12.94599,-8.8849897,8.8849897,-0.23039,53.988686,5.4625902,-1.9624139,35.000572,0.038687803,-0.90391254,0.19808935,3.4600105,0.15979382,9.8287373,36.962986,1.4410655,-125.17431,-757.45233,-18.420179,-8.8250999,8.8250999,-0.33063999,0.17561969,2816.7598,3.4381566,1.5117453,-116.9724,-750.18976,-16.211691,-9.0152597,9.0152597,-0.33526999,486.58694,283.12686,203.46008,447.99405,38.592899,330.69217,237.84485,79.666771,92.847336,0.58186281,0.41813716,0.92068654,0.079313464,0.6796158,0.48880234,281.73102,0.96882689,0.027466575,3.2000749,2.0729368,0.53034979,245.95312
mol2373,O=C1C=CC2CCC1(C)C2(C)C,173.5,4,0.25,0.33333334,3,1.8640336,6.9308162,157,24,0,28,32.552189,1.1625782,16,3,0.10344828,0,29,2,3,0.10344828,27,0,8.054513,7.6462646,4.7099428,4.5058188,1,164.248,12,0,0,11,0,0,0,0,1,0,0,13,8.9831276,7.9831276,5.4829988,4.9056487,0,0.68129086,4.7004399,70,2.3823473,0.67774129,-0.67774129,0.23926529,0.43097162,59.715405,8.5307722,0,8.458519,0,0,0,29.65753,68.49794,0,0,0,13.566921,0,0.92799908,0.59292108,0.072000906,0.072000906,0.40707892,0,174.86017,111.72239,13.566921,13.566921,76.704697,0,0.68199998,-0.676,0.68199998,-0.676,0.23753665,0.43195266,0.92799908,0.59292108,0.072000906,0.072000906,0.40707892,0,174.86017,111.72239,13.566921,13.566921,76.704697,0,0.23753665,0.43195266,8.5917158,2.2727273,0.87890625,7.3780284,1.9222025,0.73449099,1.1818386,30.830688,18.449312,4.8870049,1,0,0,0,10,13.566921,0,0,0,153.66786,8.458519,0,2.5678,0,5.6876111,23.862217,0,4.4107962,0,0,35.286369,37.736813,99.978043,4.8758998,23.862217,0,4.4107962,0,0,73.023178,5.6876111,99.978043,17.07,0.6567241,188.42708,250.10199,2.1140001,2.828841,-84.507851,-518.68634,-26.292521,-9.6360598,9.6360598,0.77000999,303.8858,178.11319,0.22874232,70.23037,0.18002848,-2.2885804,-1.1845959,47.707748,0.17576975,9.3874407,69.891953,4.1841826,-84.633736,-487.11874,55.723949,-8.5210304,8.5210304,-0.38756999,0.58226711,746.38898,2.1317317,2.6739023,-79.955315,-509.61877,-35.226582,-9.8323898,9.8323898,0.65123999,347.03354,233.87523,113.15831,312.46918,34.564381,159.50291,76.495018,120.71692,83.007889,0.67392689,0.32607311,0.90040046,0.09959954,0.45961812,0.22042543,192.9547,0.91391689,0.47484422,1.6886071,1.4699664,1.1636013,179.71875
mol2723,Oc1[nH0]c([nH0][nH0]1c1ccccc1)C=CC,188,9,0.44444445,0.80000001,5,2.8605981,7.4994068,375,19,11,26,41.349049,1.590348,11,4,0.14814815,11,27,1,5,0.18518518,15,0,8.3303061,6.5414519,4.6516833,3.1100423,0,201.22899,15,0,0,11,0,0,0,3,1,0,0,16,10.673362,7.6817985,7.3088617,4.4318519,0,0.59002918,5,74,1.8745397,1.2531489,-1.2531489,0.21485785,0.26264584,12.796158,36.557255,0,11.190562,10.324173,17.440542,0,55.51239,49.019615,9.4210396,5.6825762,0,0,7.7675405,0.83527905,0.59061736,0.036008872,0.16472092,0.40938264,0.12871206,180.1796,127.40316,7.7675405,35.532257,88.308693,27.764715,1.253,-1.253,1.253,-1.253,0.21468475,0.26256984,0.83527905,0.59061736,0.036008872,0.16472092,0.40938264,0.12871206,180.1796,127.40316,7.7675405,35.532257,88.308693,27.764715,0.21468475,0.26256984,11.484375,5.3650794,2.7654321,7.6561818,3.4611888,1.7362992,1.7666327,30.796722,15.325277,5.8497248,3,0,0,1,8,15.103616,0,0,0,140.06792,35.330658,13.566921,2.006,25.385227,35.225109,0,0,2.3279202,0,0,108.61585,17.643185,37.711788,5.77318,0,60.610332,0,6.7136936,2.7567475,105.85911,17.643185,33.326015,50.939999,0.72979146,215.71185,275.73492,1.461,1.0908918,-108.30598,-595.20691,85.446136,-8.76793,8.76793,-0.32734001,26.439369,5.7765508,-3.6901906,20.401209,0.0003394582,-1.8115134,0.72124177,2.1275215,0.46876267,-2.5874922,24.091398,1.3882295,-108.5994,-594.42487,30.542669,-8.8646097,8.8646097,-0.39787,0.19827071,2041.9065,3.1854637,1.5344168,-97.623795,-578.13708,43.930092,-8.9093399,8.9093399,-0.56898999,427.8241,246.38573,181.43837,369.7934,58.030693,308.72131,227.34227,64.947365,81.379051,0.57590431,0.42409572,0.86435854,0.13564147,0.72160804,0.53139192,227.5047,0.96166784,0.0047477866,3.5841866,1.4729275,0.24696545,209.25
mol789,Brc1cccc(NC(=O)c2[nH0]c(Cl)c([nH0]c2)C(C)(C)C)c1,104.5,11,0.45454547,0.83333331,6,3.3104913,8.4659386,996,31,12,36,64.155693,1.7821026,15,7,0.1891892,12,37,1,7,0.1891892,24,0,14.287281,9.3867512,7.5421128,4.3600426,0,368.66199,21,0,1,15,1,0,0,3,1,0,0,22,15.620955,10.499636,9.7698755,5.4965835,0,0.46827638,5.4594316,108,1.8361949,1.5102395,-1.5102395,0.18287623,0.21242607,47.340233,44.772396,6.6995511,17.62977,0,12.949531,0,36.764713,141.70473,0,0,5.6825762,19.249496,0.13689101,0.88580632,0.61135519,0.075298026,0.1141937,0.38864484,0.03889567,294.91141,203.53841,25.068964,38.018494,129.39148,12.949531,1.512,-1.512,1.512,-1.512,0.18253969,0.21230158,0.88580632,0.61135519,0.075298026,0.1141937,0.38864484,0.03889567,294.91141,203.53841,25.068964,38.018494,129.39148,12.949531,0.18253969,0.21230158,17.355371,7.0507812,4.7333822,15.611794,6.3071074,4.2160316,4.6888218,45.733894,22.366104,8.8408527,3,0,0,1,12,24.932074,0,0,5.6825762,247.21783,42.058941,0,4.5419002,0,56.840595,0,0,29.375711,0,0,93.913979,0,187.83752,8.8901196,23.862217,33.57106,0,5.513495,26.894382,87.787094,5.2587838,185.08078,54.880001,0.89863199,332.9299,410.24802,3.8405299,3.5627639,-164.53131,-1024.6394,36.258968,-9.1259098,9.1259098,-1.27692,71.671585,10.85549,3.810914,51.385361,0.00016933908,-1.9128954,1.9742857,5.9096255,0.85193169,1.5466535,47.574448,3.3529835,-163.69148,-1017.1945,32.051998,-9.0536003,9.0536003,-1.51882,0.5112831,8315.3965,4.7492747,3.3698502,-149.97438,-1003.6971,16.41988,-9.0247498,9.0247498,-1.36525,564.89014,276.99011,287.90005,512.85706,52.033089,418.80905,435.30487,10.909926,16.495808,0.49034333,0.50965667,0.90788811,0.092111871,0.74139911,0.77060091,335.60504,1.1605119,0.030618511,4.3799143,1.4250687,0.76640373,317.67188
mol1802,S=C(NC1CCCCC1)C(=S)NC1CCCCC1,151,11,0.45454547,0.83333331,6,3.2255883,8.0140867,683,22,0,42,59.135262,1.4079825,24,5,0.11627907,0,43,2,5,0.11627907,41,0,12.675258,9.2257681,8.1850882,5.8829932,0,284.492,18,0,0,14,0,0,0,2,0,0,2,19,12.794683,9.3804693,8.7540197,5.9663267,0,0.52150291,5.2479277,86,1.6797831,1.1300262,-1.1300262,0.11249883,0.26043361,100.13042,0,80.00705,0,0,0,0,52.156479,52.207878,0,0,0,0.27378201,0,0.99903858,0.36744067,0.00096139556,0.00096139556,0.6325593,0,284.50183,104.63814,0.27378201,0.27378201,180.13747,0,1.1339999,-1.13,1.1339999,-1.13,0.11199295,0.26017699,0.99903858,0.36744067,0.00096139556,0.00096139556,0.6325593,0,284.50183,104.63814,0.27378201,0.27378201,180.13747,0,0.11199295,0.26017699,14.409972,7.5555553,4.8979592,15.536266,8.1832838,5.3227353,7.0632048,48.643032,29.836967,8.2708626,2,0,0,2,12,62.769024,0,0,11.365152,171.48405,17.351225,0,3.0297999,36.0215,1.4266977,7.9639373,0,0,0,0,0,188.68405,90.384056,8.5215397,0,0,36.0215,7.9639373,0,188.68405,1.4266977,90.384056,88.239998,0.72985291,284.7756,389.79361,2.8800001,5.2102928,-126.90752,-908.09772,4.1185999,-8.3507605,8.3507605,-0.51029998,38.081188,15.25469,-0.3113476,28.082058,0.16292621,3.2285225,0.69309211,3.0001853,0.32369331,-9.1117649,28.393406,4.6072941,-130.20323,-901.76611,20.263741,-8.9497995,8.9497995,-0.47075999,0.1087306,4081.1111,3.7875135,5.8578472,-118.16998,-884.98981,36.205872,-8.71702,8.71702,-1.31236,539.41034,475.00131,64.409035,539.41034,0,538.65149,72.782211,410.59225,465.86926,0.8805936,0.11940638,1,0,0.99859315,0.13492921,331.60602,0.99608773,0.067432046,4.1759777,1.1723348,1.0844046,285.60938
mol1298,O=C(O)CCc1ccc(O)cc1,129.5,8,0.5,1,4,2.7882257,6.8100977,223,12,6,22,31.604002,1.4365456,10,5,0.22727273,6,22,1,5,0.22727273,15,0,6.5262899,5.2236147,3.6798117,3.0284741,0,166.17599,12,0,0,9,0,0,0,0,3,0,0,12,8.9746914,5.9746914,5.6815405,3.9494898,0,0.65002245,4.5849624,54,2.1151397,1.1972991,-1.1972991,0.21707267,0.30053672,25.762857,25.520063,0,0,20.648346,14.708499,0,35.419662,24.509808,0,0,0,13.566921,15.535081,0.63307112,0.50680733,0.16566174,0.36692885,0.49319267,0.20126712,111.21239,89.031471,29.102001,64.458847,86.639763,35.356846,1.197,-1.198,1.197,-1.198,0.2172097,0.30050084,0.63307112,0.50680733,0.16566174,0.36692885,0.49319267,0.20126712,111.21239,89.031471,29.102001,64.458847,86.639763,35.356846,0.2172097,0.30050084,10.083333,4.8888888,4,7.4624853,3.5079942,2.8007374,2.1815295,24.913931,11.89007,4.5190234,3,0,0,3,7,0,0,0,0,97.059509,23.167019,40.700764,1.4093699,25.385227,7.7454643,23.862217,25.385227,3.185575,18.868406,0,70.572739,18.868406,5.2434282,4.4063601,23.862217,25.385227,25.385227,8.4290028,0,108.30955,7.7454643,0,57.529999,0.75404048,175.67123,220.38074,1.451,4.0855918,-97.651039,-455.22186,-121.12442,-9.2082796,9.2082796,0.14611,17.439871,1.6086806,-2.128268,17.484133,0.0028136205,-6.2888384,0.091221541,1.730044,0.062895626,-3.4770205,19.6124,4.2091718,-97.976814,-453.27133,-119.82867,-9.0681696,9.0681696,-0.071010001,0.46732536,1558.3661,3.0623202,4.111351,-91.155281,-446.28876,-120.65983,-9.2607803,9.2607803,0.074819997,361.30682,212.71158,148.59525,210.27983,151.02699,254.61577,178.01711,64.116341,76.598663,0.58872837,0.41127163,0.58199793,0.41800207,0.70470786,0.49270341,189.28906,1.0393105,0.095855355,2.67677,1.1314214,0.82874185,159.89062
mol2916,O=[N+]([O-])c1ccc(cc1)C=Cc1ccc(N)cc1[N+](=O)[O-],198,12,0.5,1,6,3.3929741,8.4586067,1040,30,12,32,55.888397,1.7465124,11,5,0.15151516,12,33,3,6,0.18181819,18,0,10.800923,7.6961522,5.9362702,4.4700847,0,285.259,21,0,0,14,0,0,0,3,4,0,0,22,15.405413,9.2507124,9.9692345,6.4158163,0,0.46827638,5.4594316,104,1.7552041,1.6475011,-1.6475011,0.16974413,0.1833553,43.464264,48.65308,17.238026,0,0,13.399102,0,63.483059,12.254904,0,0,0,67.862099,6.6511192,0.67798352,0.55035925,0.27293652,0.32201648,0.44964078,0.049079943,185.09334,150.25117,74.513214,87.912315,122.75447,13.399102,1.65,-1.647,1.65,-1.647,0.16969697,0.18336369,0.67798352,0.55035925,0.27293652,0.32201648,0.44964078,0.049079943,185.09334,150.25117,74.513214,87.912315,122.75447,13.399102,0.16969697,0.18336369,17.355371,8.0222225,5,11.705837,5.2937498,3.2441165,2.9508464,38.482723,13.877277,7.4744377,0,0,0,1,13,0,0,0,17.742489,154.7496,87.960747,0,3.2556,32.897186,14.171232,0,101.87002,6.37115,0,0,123.50229,35.286369,8.2702427,7.95332,14.171232,0,101.87002,6.37115,8.2702427,156.39948,35.286369,0,117.66,0.81671536,273.00565,349.27588,3.743,9.7829189,-166.47073,-982.32159,71.86113,-9.3459501,9.3459501,-1.3011,77.18631,10.600489,-3.1014102,40.49118,0.018175162,-9.1817789,1.2185236,3.516531,0.56993234,21.341412,43.59259,9.2570858,-166.8085,-975.72388,94.020088,-9.6575804,9.6575804,-1.43555,1.9065937,5086.5151,4.2227025,9.347311,-151.02975,-957.28864,46.745419,-9.4001303,9.4001303,-1.42672,507.61404,269.34482,238.26921,332.65158,174.96246,444.41895,392.42938,31.075605,51.989559,0.53060949,0.46939051,0.65532386,0.34467617,0.87550563,0.77308619,292.43326,1.1232051,0.026752394,3.9336691,1.4583273,0.64339715,253.96875
mol5,O=C(OC1Cc2ccccc21)C,31,7,0.42857143,0.75,4,2.6096692,6.8331542,203,13,6,22,29.668934,1.3485879,10,3,0.13043478,6,23,1,3,0.13043478,16,0,6.9103546,6.0938582,4.0217776,3.3778272,1,162.188,12,0,0,10,0,0,0,0,2,0,0,13,8.552042,6.8449349,5.7708569,4.3770099,0,0.68129086,4.7004399,62,1.8244798,0.86278003,-0.86278003,0.30090076,0.35584843,48.775921,26.231859,0,0,0,14.708499,0,4.4170794,49.019615,0,0,0,13.566921,2.503756,0.80669218,0.43653923,0.10093147,0.19330782,0.56346077,0.092376344,128.44447,69.50737,16.070677,30.779177,89.716278,14.708499,0.86299998,-0.86199999,0.86299998,-0.86199999,0.30127463,0.35614848,0.80669218,0.43653923,0.10093147,0.19330782,0.56346077,0.092376344,128.44447,69.50737,16.070677,30.779177,89.716278,14.708499,0.30127463,0.35614848,8.5917158,3.3950617,1.7013233,6.3585672,2.4361072,1.1912398,1.2908459,25.871929,13.80607,4.6511531,1,0,0,0,9,13.566921,0,0,0,121.32652,17.212255,0,1.9423701,0,7.7454643,34.862103,0,6.37115,18.868406,0,70.572739,6.4686494,33.326015,4.4763999,34.862103,0,0,12.839799,0,89.441139,7.7454643,33.326015,26.299999,0.7223419,159.22365,224.53079,2,1.7004311,-89.209412,-448.621,-23.96839,-9.3915701,9.3915701,0.37239999,24.830553,7.376596,-2.4037392,15.472651,0.0017946783,-0.59398741,-0.61217117,1.8005885,0.4978838,0.79109317,17.87639,1.6653627,-89.477844,-445.91672,-40.239811,-9.3772297,9.3772297,0.10964,0.21240608,1042.4988,2.5352945,1.7598478,-83.474678,-438.95264,-32.226189,-9.51367,9.51367,0.24089999,371.57895,256.3645,115.21445,332.96268,38.616283,221.24257,99.31485,141.15007,121.92773,0.68993282,0.31006721,0.89607519,0.10392484,0.59541202,0.26727793,193.42802,0.97823316,0.088156484,2.5504565,1.4300616,0.75726008,165.79688
mol2831,O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.Oc1cc2c(cc1OC)CC[N+](C)C2CC(C)C,194,9,0.55555558,1.25,4,2.785207,8.910099,983,54,12,60,103.43401,1.7239002,26,11,0.18032786,12,61,3,11,0.18032786,46,0,19.140263,13.585422,10.371424,6.4228268,0,478.45798,34,0,0,21,0,0,0,4,9,0,0,35,25.739758,14.72325,15.865188,7.8120985,0,0.32963872,6.129283,170,1.1280429e-08,3.6475346,-3.6475346,0.095594771,0.2247211,99.986588,124.20956,24.328386,0,10.324173,20.098654,8.6190128,26.718348,37.495354,0,0,0,101.79314,23.838217,0.65507066,0.39765504,0.26315114,0.34492931,0.60234493,0.081778184,312.73822,189.84506,125.63136,164.6732,287.56638,39.04184,3.6470001,-3.6440001,3.6470001,-3.6440001,0.095695093,0.22502744,0.65507066,0.39765504,0.26315114,0.34492931,0.60234493,0.081778184,312.73822,189.84506,125.63136,164.6732,287.56638,39.04184,0.095695093,0.22502744,30.225306,13.5168,7.9979844,23.734961,10.531847,6.1976681,7.3521461,65.914619,36.385384,11.752454,1,1,1,1,18,13.566921,13.566921,0,0,268.93454,149.77112,13.566921,3.20927,39.50943,21.256849,42.683342,171.2446,10.781946,87.14946,0,70.572739,22.850374,85.409126,11.89612,67.064507,36.385113,157.21582,20.839975,8.2702427,108.30955,18.439579,134.93309,194.42,0.82419848,477.41144,580.51306,5.1129999,29.839066,-292.60312,-2346.292,-56.146,-8.3663902,8.3663902,-1.37919,124.9781,26.139774,6.4673047,76.113403,0.89366627,-84.859879,1.5953454,9.197401,2.9881845,11.038512,69.646103,31.397371,-293.49966,-2322.6045,1.90476,-8.19629,8.19629,-1.80309,8.3342609,13529.926,5.3177242,28.970686,-267.65198,-2308.6741,-109.35246,-8.6452999,8.6452999,-1.46623,745.67816,455.58136,290.09683,472.25711,273.42108,1661.5051,1057.1128,165.48453,604.39233,0.61096245,0.38903758,0.63332564,0.36667436,2.2281799,1.417653,485.29617,1.135258,0.079462804,4.4389868,1.9758569,1.2513125,421.45312
mol2711,[Cl-].[N+]C1Cc2ccccc21,188,5,1,0,0,2.0374763,6.0111661,82,9,6,20,29.21928,1.4609641,10,1,0.050000001,6,20,0,1,0.050000001,14,0,6.4348583,4.5938582,3.2860754,2.8778272,0,155.62799,10,0,0,8,1,0,0,1,0,0,0,10,6.2675848,5.2675848,4.3770099,3.7996597,0,0.72192812,4.321928,48,2.3283064e-08,1.6203976,-1.6203976,0.213175,0.61713248,19.440624,17.061544,7.4113464,0,0,0,25.857038,2.2085397,49.019615,0,0,0,0,42.27412,0.58271587,0.57267505,0.25891703,0.4172841,0.42732495,0.15836707,95.14167,93.502274,42.27412,68.131157,69.770554,25.857038,1.6210001,-1.6210001,1.6210001,-1.6210001,0.21283159,0.61690313,0.58271587,0.57267505,0.25891703,0.4172841,0.42732495,0.15836707,95.14167,93.502274,42.27412,68.131157,69.770554,25.857038,0.21283159,0.61690313,8.1000004,2.9387755,1.2409972,7.2831273,2.6080396,1.0895774,1.8994684,24.027929,9.6120701,4.5062823,0,1,1,0,8,0,41.168686,17.742489,17.742489,90.159103,0,0,-2.37483,85.398682,0,0,0,6.37115,18.868406,0,70.572739,3.9819686,0,3.5886099,52.501492,0,32.897186,10.353119,0,89.441139,0,0,27.639999,0.75100476,163.27283,207.22638,2.118,127.90679,-75.289909,-311.59924,158.34312,-3.43046,3.43046,-3.43045,31.517868,6.8474622,6.1415215,21.496601,7.5804062e-05,-135.6142,-0.64440632,1.685977,0.1085636,2.1321583,15.35508,3.1317475,-74.830185,-333.03497,26.64827,-9.43612,9.43612,0.03043,27.46607,19445.646,11.178083,106.44739,-68.316368,-302.3428,138.3167,-4.3625998,4.3625998,-3.7721601,441.43097,233.51971,207.91127,243.14665,198.28433,378.53546,337.02417,25.608437,41.511276,0.52900618,0.47099385,0.55081463,0.44918534,0.85751897,0.76348102,197.22224,1.1637098,0.011783935,5.9064236,1.9309844,0.64116496,133.73438
mol4131,Fc1ccc(cc1)C=C(C#N)C1=NC(=O)C=2C=CC=CC=2=N1,305.5,12,0.5,1,6,3.2934546,8.6194363,1084,34,6,31,50.809006,1.6390002,9,3,0.090909094,6,33,7,4,0.12121212,19,1,11.324006,9.1961527,6.4872079,4.9760675,0,290.27701,22,0,0,17,0,1,0,3,1,0,0,24,15.526733,11.112519,10.669035,7.1742344,0,0.46637034,5.5849624,114,1.5683253,1.4643375,-1.4643375,0.1965846,0.18061769,0,42.805553,29.320351,11.190562,0,12.949531,0,63.483059,55.719166,0,29.107641,11.908636,13.566921,0,0.85771197,0.64352715,0.094335943,0.14228804,0.35647285,0.047952093,231.62634,173.78543,25.475557,38.425087,96.265999,12.949531,1.4630001,-1.466,1.4630001,-1.466,0.19685577,0.18008186,0.85771197,0.64352715,0.094335943,0.14228804,0.35647285,0.047952093,231.62634,173.78543,25.475557,38.425087,96.265999,12.949531,0.19685577,0.18008186,16.84375,7.7134986,4.1103301,10.463639,4.6710658,2.443222,2.2216523,40.580135,15.299863,8.0938416,4,0,0,0,15,42.674564,0,0,0,190.13106,30.839645,0,3.157984,0,9.1182299,23.862217,47.661102,3.185575,39.942207,0,150.26649,17.643185,14.960114,8.2306995,23.862217,79.59053,0,26.158472,9.1210184,141.14548,26.761414,0,65.580002,0.77745426,270.05142,373.36859,3.9619999,4.4107933,-161.40714,-961.92108,99.531174,-9.4778605,9.1682596,-6.2781501,102.23237,7.6382923,-0.55054134,46.892715,0.0075257458,-8.0046835,-0.24046005,41.596107,38.102959,6.3381886,47.443256,4.9718318,-161.2845,-957.5202,89.953537,-9.5910797,9.0464602,-6.11273,0.59879911,4892.9609,4.1056275,4.5089421,-146.10039,-934.48999,81.134201,-9.7382202,9.1921396,-6.2899699,512.93311,236.54097,276.39212,425.62885,87.30426,346.05945,405.19086,39.851151,59.131409,0.46115366,0.53884631,0.82979405,0.17020594,0.67466778,0.78994876,288.87415,1.0852745,0.02975031,4.077291,1.4099488,0.70326245,267.46875
mol238,O=C1OC(C)(C)c2ccccc21,69.5,5,0.40000001,0.66666669,3,2.144737,6.9010563,170,18,6,22,29.668934,1.3485879,10,2,0.086956523,6,23,1,2,0.086956523,16,0,7.1258979,6.309401,3.9397228,3.3273504,0,162.188,12,0,0,10,0,0,0,0,2,0,0,13,8.7675848,7.0604777,5.6109905,4.2718382,0,0.68129086,4.7004399,66,2.1931896,0.85120839,-0.85120839,0.34653005,0.3531349,25.592316,19.270084,0,0,0,14.708499,0,51.958797,36.764713,0,0,0,13.566921,2.503756,0.81273896,0.63756961,0.097774275,0.18726103,0.36243036,0.089486763,133.58591,104.79419,16.070677,30.779177,59.5709,14.708499,0.85100001,-0.85100001,0.85100001,-0.85100001,0.34665099,0.35370153,0.81273896,0.63756961,0.097774275,0.18726103,0.36243036,0.089486763,133.58591,104.79419,16.070677,30.779177,59.5709,14.708499,0.34665099,0.35370153,8.5917158,2.75,1.3313609,6.3585672,1.9732467,0.93219805,1.0455852,25.871929,13.80607,4.6075096,1,0,0,0,9,13.566921,0,0,0,126.46796,17.212255,0,2.4036,0,7.7454643,10.999887,0,30.233366,0,0,70.572739,0,66.652031,4.5000501,34.862103,0,0,6.37115,0,70.572739,7.7454643,66.652031,26.299999,0.7223419,164.36508,224.53079,2.5339999,5.0816336,-89.259537,-461.3306,-50.62627,-10.13143,10.13143,-0.57521999,32.178692,10.587605,-0.55612791,16.571415,6.8816385e-05,-0.48396724,-0.15735781,1.7417641,0.029344341,3.4351978,17.127542,4.8724084,-89.51049,-459.68536,-57.60149,-9.9762497,9.9762497,-0.71775001,0.76403016,824.85266,2.2551677,4.7007213,-83.53064,-452.55063,-61.98785,-10.21782,10.21782,-0.64644003,346.7359,201.98299,144.75293,284.39124,62.344681,171.88751,123.18474,57.230053,48.702778,0.58252686,0.41747314,0.8201955,0.1798045,0.49573037,0.35526964,186.76691,0.98323691,0.20666927,2.070401,1.4005784,0.94122273,164.95312
mol3454,[Cl+3]([O-])([O-])([O-])[O-].[s+]1c(cc(cc1c1ccccc1)C(=O)Nc1ccccc1)c1ccccc1,227.5,12,0.91666669,11,1,3.390569,9.2714367,1874,40,24,50,85.48542,1.7097083,18,5,0.096153848,24,52,1,5,0.096153848,27,0,18.214834,13.314955,11.41726,7.6367512,0,467.92899,32,0,0,24,1,0,0,1,5,0,1,34,22.97648,16.062267,15.292827,11.082483,0,0.35236704,6.0874629,160,2.4335113e-08,2.4118044,-2.4118044,0.15814097,0.13356796,37.834976,72.511559,0,16.988216,0,12.949531,19.760618,73.529427,110.29414,14.74075,0,64.77565,13.566921,0.13689101,0.74561316,0.63383883,0.17955044,0.25438684,0.36616117,0.074836411,325.89908,277.04376,78.479462,111.18961,160.04491,32.710148,2.415,-2.411,2.415,-2.411,0.15776397,0.13355455,0.74561316,0.63383883,0.17955044,0.25438684,0.36616117,0.074836411,325.89908,277.04376,78.479462,111.18961,160.04491,32.710148,0.15776397,0.13355455,26.602076,13.185255,9.6523666,20.762114,10.203238,7.4244843,6.6200247,64.432274,29.087727,12.635842,5,0,2,1,23,78.342575,0,34.501369,5.6825762,298.47998,19.649082,0,6.1402998,0,23.269535,100.00406,0,27.047791,0,0,309.02209,0,34.034435,11.67392,123.86628,0,0,3.185575,29.85545,299.93414,5.2587838,31.277687,97.379997,0.81365871,437.08868,575.09247,8.1190004,16.741587,-246.19455,-1871.2347,337.21625,-9.5626297,9.5626297,-3.1408999,77.466881,6.429666,-12.675605,48.62183,0.074300438,-41.03458,-1.074303,8.1123638,5.5918069,15.303022,61.297436,19.829905,-247.13727,-1850.494,431.21561,-9.5640001,9.5640001,-3.8448701,4.8935342,10528.408,4.7434177,20.301708,-227.45728,-1843.7776,68.640694,-9.7107096,9.7107096,-3.9425099,724.81128,342.37354,382.43774,562.21008,162.60117,826.83209,922.05737,40.064205,95.225304,0.47236231,0.52763766,0.77566409,0.22433588,1.1407551,1.2721344,465.785,1.1352763,0.085660972,4.0295858,2.9666626,1.1793751,412.17188
mol3190,O=C1N(CCc2ccccc2)C(C)=CC=2OC(N)=C(C(=O)OC)C(c3ccc(OC)cc3)C1=2,212,15,0.46666667,0.875,8,3.5657442,9.8278532,3032,59,12,59,89.043434,1.5092107,26,11,0.17741935,12,62,5,11,0.17741935,45,0,18.830872,15.765066,10.622338,7.5289798,0,446.50299,33,0,0,26,0,0,0,2,5,0,0,36,23.534805,17.836134,15.939091,10.084918,0,0.3512581,6.1699252,174,1.5407774,2.6810668,-2.6810668,0.10963798,0.12976632,104.01028,89.580292,30.187557,0,0,27.65803,0,68.630783,85.784325,0,0,0,36.288715,5.0075121,0.8457908,0.43768856,0.092354827,0.1542092,0.56231147,0.061854377,378.19324,195.71133,41.29623,68.954262,251.43616,27.65803,2.681,-2.6819999,2.681,-2.6819999,0.10966057,0.12975392,0.8457908,0.43768856,0.092354827,0.1542092,0.56231147,0.061854377,378.19324,195.71133,41.29623,68.954262,251.43616,27.65803,0.10966057,0.12975392,26.074074,11.823145,5.7131519,19.249348,8.6398106,4.1439304,5.0397186,69.306618,37.407383,12.518251,2,0,0,1,20,27.133842,0,0,17.742489,305.96097,71.73542,0,3.3950701,43.897076,16.128561,69.724205,18.439579,6.37115,108.82207,4.4107962,176.43184,0,38.569443,12.26914,69.724205,14.124202,0,35.2113,32.897186,195.30025,31.443827,104.09375,91.089996,0.73526138,447.14749,607.27112,3.628,4.4085765,-247.22708,-2097.4426,-97.995888,-8.5503702,8.5503702,-0.45043999,91.373924,18.369638,-6.3937373,69.300705,0.042117625,-5.9246435,1.3961899,6.8397794,1.3107932,-4.5745049,75.694443,3.8647444,-247.84532,-2077.4009,-98.782707,-8.6398497,8.6398497,-0.67839003,0.3774505,9558.5859,4.626842,3.648798,-228.65114,-2064.4922,-112.6568,-8.7421198,8.7421198,-0.60569,741.72321,517.43164,224.2916,670.75024,70.973,1387.2343,601.55005,293.14005,785.68414,0.69760746,0.30239257,0.90431339,0.095686629,1.8702855,0.81101686,473.54413,1.0355943,0.1459173,4.1279678,2.495075,1.5768474,431.15625
mol1065,Brc1cccc(c1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],118.5,10,0.5,1,5,3.0912499,8.6573248,1008,36,12,34,59.741188,1.7570938,12,7,0.2,12,35,2,7,0.2,21,0,13.416517,8.9641018,6.9756722,3.9760678,0,366.16699,22,0,1,15,0,0,0,1,5,0,0,23,16.275656,10.284093,10.472764,5.5993195,0,0.4530769,5.523562,110,2.113668,1.7510664,-1.7510664,0.16247216,0.19720303,66.710968,55.212666,19.125578,8.458519,0,6.6995511,0,36.764713,68.134659,0,0,0,47.497971,5.0075121,0.81121576,0.50190932,0.16742171,0.18878426,0.49809068,0.021362538,254.4071,157.40485,52.505482,59.205032,156.20728,6.6995511,1.753,-1.75,1.753,-1.75,0.16200799,0.19714285,0.81121576,0.50190932,0.16742171,0.18878426,0.49809068,0.021362538,254.4071,157.40485,52.505482,59.205032,156.20728,6.6995511,0.16200799,0.19714285,18.340265,8.203125,4.3083901,14.913397,6.6002989,3.440089,4.4742217,42.561516,20.454485,8.3726931,1,0,0,0,13,13.566921,0,0,0,220.48999,71.013672,0,3.6788001,21.999775,12.773228,0,50.935009,30.233366,70.767738,0,108.91421,0,59.197697,8.4498901,30.947832,21.999775,50.935009,16.858006,5.811852,105.85911,5.6876111,116.72183,81.349998,0.93285596,313.61212,392.52255,3.9247401,5.4441705,-183.99426,-1158.5184,-36.081558,-9.7297096,9.7297096,-1.10596,85.502136,17.736534,-3.3330142,45.215302,0.17245445,-6.500463,2.0575032,3.4305618,0.45409903,16.889776,48.548317,5.5399666,-184.19925,-1148.9735,-35.301762,-9.6842203,9.6842203,-1.20882,0.95929116,5115.3857,3.7376583,5.5741477,-170.92152,-1136.7555,-48.88237,-9.8482199,9.8482199,-1.1693799,540.50385,280.66827,259.83554,428.17587,112.32794,492.01147,454.71222,20.832727,37.299278,0.51927155,0.48072842,0.79217917,0.20782082,0.91028309,0.84127474,322.4238,1.2579006,0.10971259,3.3807104,1.7139493,1.119789,291.09375
mol1902,O=C(C=Nc1ccccc1)c1ccc(cc1)C(=O)C=Nc1ccccc1,155,17,0.47058824,0.8888889,9,3.8393612,9.0520449,2085,35,18,42,60.369835,1.4373771,16,6,0.13636364,18,44,4,8,0.18181819,22,0,13.948528,12.237604,8.0919447,6.7200847,0,340.38199,26,0,0,22,0,0,0,2,2,0,0,28,18.192024,14.77781,12.720346,9.7491493,0,0.41210872,5.8073549,128,1.2985576,1.7832522,-1.7832522,0.11438315,0.16019535,4.4170794,115.13711,0,0,16.917038,0,0,49.019615,122.54904,0,0,0,38.498993,0,0.84008712,0.60618782,0.11109574,0.15991288,0.39381218,0.048817147,291.12283,210.06764,38.498993,55.416031,136.47122,16.917038,1.7819999,-1.784,1.7819999,-1.784,0.11447811,0.1603139,0.84008712,0.60618782,0.11109574,0.15991288,0.39381218,0.048817147,291.12283,210.06764,38.498993,55.416031,136.47122,16.917038,0.11447811,0.1603139,20.727041,11.111111,6.8429751,13.193291,6.9316397,4.2077384,3.5173514,53.192688,22.047312,10.330333,4,0,0,0,18,38.498993,0,0,0,266.33502,30.316141,0,4.8569999,0,11.375222,34.428715,0,54.095581,33.57106,0,247.00458,0,5.513495,10.4291,47.724434,33.57106,0,6.37115,5.513495,247.00458,11.375222,34.428715,58.860001,0.71240044,346.53888,477.79587,4.2800002,2.611917,-177.27208,-1196.4995,79.47477,-9.4619703,9.4619703,-1.2032501,77.040924,7.2459822,2.0126798,54.740135,0.07466279,-3.5263956,0.9504835,3.8344784,1.7069921,10.195185,52.727455,3.6502748,-177.52089,-1188.1155,64.270302,-9.2221498,9.2221498,-1.1525,0.34508449,9231.2803,5.2077208,2.4736388,-163.12122,-1173.0435,60.238819,-9.4730597,9.4730597,-1.10897,636.33496,326.93735,309.39761,537.36609,98.968857,582.60236,551.96533,17.539722,30.63699,0.51378185,0.48621815,0.8444705,0.1555295,0.91555923,0.86741322,373.75677,1.0174419,0.018026935,5.4332886,1.4990245,0.72949737,334.54688
mol2116,O=[N+]([O-])c1c(C)c2CC(=O)c2c(C)c1C,163.5,7,0.42857143,0.75,4,2.4850101,7.5535073,324,26,6,26,41.349049,1.590348,11,4,0.14814815,6,27,2,4,0.14814815,19,0,8.8790655,7.2071066,4.7499862,3.9571068,0,205.213,15,0,0,11,0,0,0,1,3,0,0,16,11.325909,7.7485585,6.9472647,4.8818808,0,0.59002918,5,82,2.2077348,0.96311522,-0.96311522,0.28801322,0.3028625,62.246178,4.0280342,0,8.458519,0,6.6995511,0,60.66011,0,0,0,0,47.497971,0,0.71413356,0.57048303,0.25052944,0.28586644,0.429517,0.035336982,135.39284,108.15808,47.497971,54.197521,81.432281,6.6995511,0.96200001,-0.963,0.96200001,-0.963,0.28794178,0.30321911,0.71413356,0.57048303,0.25052944,0.28586644,0.429517,0.035336982,135.39284,108.15808,47.497971,54.197521,81.432281,6.6995511,0.28794178,0.30321911,11.484375,3.7855999,1.5555556,8.3950071,2.6990924,1.0865431,1.5105934,30.200724,14.239277,5.464623,1,0,0,0,10,13.566921,0,0,0,119.10458,49.089119,0,2.2588301,0,12.773228,0,50.935009,39.790092,18.868406,0,0,0,102.73479,5.5341902,30.947832,0,50.935009,15.927875,2.7567475,18.868406,5.6876111,99.978043,62.889999,0.78265643,189.59036,262.20062,2.358,1.9592845,-118.08455,-655.21539,22.01244,-9.9631395,9.9631395,-1.1581,54.802647,21.071106,-0.033087879,24.648586,0.0205542,-5.5785723,-1.4414937,4.3178792,0.069701463,6.1860132,24.681675,2.3129907,-118.42944,-651.82257,14.01492,-10.1861,10.1861,-1.3764499,0.67642105,1489.7339,2.6943369,2.2839415,-108.94481,-640.0321,-7.89394,-10.02731,10.02731,-1.25646,389.66736,224.28662,165.38072,285.93958,103.72778,215.76373,159.26164,58.905899,56.502094,0.57558483,0.42441514,0.73380429,0.26619574,0.55371261,0.40871179,220.33897,1.0483422,0.072963789,2.1438153,2.0039227,0.57908332,195.75
mol55,O=CNN(C)c1ccccc1,46.799999,7,0.42857143,0.75,4,2.5454869,6.5837879,164,12,6,21,33.019386,1.5723517,10,4,0.19047619,6,21,1,4,0.19047619,14,0,6.3195634,4.9641018,3.3294883,1.9106836,1,150.181,11,0,0,8,0,0,0,2,1,0,0,11,8.1044483,5.8199911,5.342535,2.8164966,0,0.68403846,4.4594316,48,2.2337356,1.0210532,-1.0210532,0.21783376,0.28086397,42.734398,21.326929,4.2653861,8.6190128,22.995895,0,0,24.509808,36.764713,0,0,0,17.442276,0,0.77365649,0.44059941,0.097629182,0.2263435,0.55940056,0.12871431,138.22025,78.716797,17.442276,40.438171,99.94162,22.995895,1.02,-1.021,1.02,-1.021,0.21764706,0.28109697,0.77365649,0.44059941,0.097629182,0.2263435,0.55940056,0.12871431,138.22025,78.716797,17.442276,40.438171,99.94162,22.995895,0.21764706,0.28109697,9.090909,4.7928996,2.8444445,6.5231295,3.3107662,1.8984298,1.9633234,23.749929,13.21007,4.4149528,1,0,0,1,7,13.566921,0,0,9.4210396,139.49142,6.6995511,0,0.78380001,20.89002,0,43.578609,0,0,32.897186,0,88.215919,0,2.7567475,4.40447,23.862217,0,20.89002,0,2.7567475,88.215919,0,52.613579,32.34,0.70744956,178.65842,212.2851,0.722,2.2044804,-82.148384,-406.15823,29.5723,-8.7095699,8.7095699,0.40428999,35.709164,10.132345,0.79192185,22.294147,0.0027278988,-3.729969,0.31462538,1.6962496,0.25957108,1.2690691,21.502226,2.902343,-82.355003,-403.84937,27.29339,-8.4320202,8.4320202,0.37233001,0.43155652,890.54022,2.4351139,2.9874043,-74.521561,-390.55991,20.525471,-8.2737398,8.2737398,0.46070001,345.87418,232.08865,113.78551,290.36417,55.510014,236.73042,116.17501,118.30314,120.55541,0.67102051,0.32897952,0.83950806,0.16049193,0.68444091,0.33588809,185.08186,0.9569478,0.068599544,2.2717991,1.5073172,0.59501857,156.9375
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mol2054,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1,161,14,0.5,1,7,3.5537887,10.008198,3478,63,27,51,85.572487,1.6778919,16,6,0.10909091,28,55,2,6,0.10909091,25,0,18.806267,14.237604,11.931347,8.3034182,0,484.48798,35,0,0,26,0,0,0,2,6,0,1,39,24.578775,17.087212,16.875048,11.915816,0,0.34185782,6.2854023,192,1.3801757,2.8850737,-2.8850737,0.11689199,0.1615964,53.436695,72.274208,0,0,8.458519,26.042223,4.1846013,28.926888,139.9471,0,0,0,47.497971,37.918884,0.703592,0.60735297,0.20401119,0.296408,0.39264706,0.092396796,294.5849,254.29083,85.416855,124.1022,164.39626,38.685345,2.885,-2.882,2.885,-2.882,0.11681109,0.16169327,0.703592,0.60735297,0.20401119,0.296408,0.39264706,0.092396796,294.5849,254.29083,85.416855,124.1022,164.39626,38.685345,0.11681109,0.16169327,26.60092,11.396122,5.4400001,18.837511,7.9819345,3.7799327,4.2959933,66.340691,28.097313,13.045509,4,0,0,0,23,56.468704,0,0,0,274.1673,76.662346,0,5.4668002,0,80.541512,6.8792672,50.935009,29.804539,12.835588,0,296.07129,0,2.7567475,12.78677,88.853638,19.596598,54.036476,5.9423227,16.537073,282.29095,5.6876111,6.8792672,123.06,0.81851876,418.68707,591.9082,5.553,4.7293921,-263.24612,-2154.1589,70.99189,-9.0676003,9.0676003,-1.87212,93.275925,13.266517,-6.3713751,61.809498,0.10037001,-13.013307,-0.17266865,7.7281513,2.8230705,10.544057,68.18087,5.9092469,-265.00339,-2120.7209,178.22873,-8.9072704,8.9072704,-1.92357,1.8149469,10492.868,4.6537771,4.9438572,-242.43948,-2100.9639,50.434769,-9.1327496,9.1327496,-1.84708,704.15594,338.35037,365.80554,541.15863,162.99727,976.14081,1054.2516,27.455183,78.110786,0.4805049,0.51949513,0.76852107,0.23147894,1.3862566,1.4971849,453.88458,1.1518716,0.081254877,4.2594252,2.3743942,1.2141594,420.60938
mol3207,O=[N+]([O-])c1ccc(cc1)C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccc(O)cc1,212.5,15,0.46666667,0.875,8,3.5787592,9.3085337,2077,49,12,39,68.611916,1.75928,11,5,0.11904762,12,42,5,5,0.11904762,25,0,14.011847,9.7735023,8.0795307,5.342093,0,381.29999,28,0,0,18,0,0,0,3,7,0,0,31,19.999271,11.430357,13.379918,7.2659864,0,0.39893496,5.9541965,154,1.4106368,2.5380394,-2.5380394,0.10683972,0.14177515,30.983734,57.574577,6.6995511,4.9049287,31.732224,19.649082,0,73.529427,0,10.885262,0,5.9023595,74.631813,7.7675405,0.56922591,0.53264707,0.2723172,0.43077409,0.46735296,0.15845688,184.57748,172.7164,88.301712,139.68301,151.5441,51.381306,2.539,-2.5350001,2.539,-2.5350001,0.10673493,0.14201184,0.56922591,0.53264707,0.2723172,0.43077409,0.46735296,0.15845688,184.57748,172.7164,88.301712,139.68301,151.5441,51.381306,0.10673493,0.14201184,21.240376,8.6257086,4,14.800343,5.9231563,2.7182436,3.1308837,47.928722,20.051277,9.2364979,5,0,0,1,12,51.586025,0,0,0,143.37158,102.74816,13.566921,1.4275,28.509541,26.047543,65.411842,50.935009,31.458588,19.399862,0,141.14548,0,10.756924,9.3824701,89.891029,44.785088,58.470116,14.897653,5.513495,141.14548,18.961926,0,142.09,0.87559855,324.2605,435.47354,1.6950001,3.4941657,-230.28461,-1565.3116,11.096,-9.1353102,9.1353102,-1.89578,99.071487,40.322643,-7.4299417,42.850147,0.21788831,-7.9106879,0.55326569,5.742496,0.93682575,9.3850441,50.28009,2.8870299,-230.91734,-1552.007,-30.37018,-9.3282099,9.3282099,-1.69997,0.85853457,7250.8574,4.3607512,3.5942168,-209.74408,-1530.0271,-37.471691,-9.1500597,9.1500597,-1.92108,566.80865,261.40253,305.40613,317.54111,249.26753,663.70099,774.20453,44.00359,110.50349,0.46118304,0.53881699,0.56022632,0.43977371,1.1709437,1.365901,342.64352,1.2213813,0.09524224,3.857229,1.8738285,1.1903926,312.1875
mol3397,[S+2]([O-])([O-])([O-])OC.[nH0+]1(C)c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1,223.5,13,0.84615386,5.5,2,3.4310851,8.6517067,1210,37,16,52,84.145096,1.618175,24,8,0.1509434,17,53,1,9,0.16981132,35,0,17.180368,13.428204,9.8907938,5.4700847,0,400.49899,28,0,0,21,0,0,0,2,4,0,1,29,20.733841,15.372033,13.208528,7.9158163,0,0.38060221,5.8579812,138,1.9028613e-08,2.0832708,-2.0832708,0.10325622,0.15098438,84.061279,80.493561,23.238689,0,13.399102,0,0,134.9581,49.019615,0,0,0,48.024784,4.945097,0.84852111,0.54080313,0.1208971,0.15147887,0.4591969,0.030581769,371.77124,236.94759,52.969883,66.36898,201.19263,13.399102,2.079,-2.082,2.079,-2.082,0.1034151,0.15129682,0.84852111,0.54080313,0.1208971,0.15147887,0.4591969,0.030581769,371.77124,236.94759,52.969883,66.36898,201.19263,13.399102,0.1034151,0.15129682,24.271107,11.4075,7.9867673,19.598211,9.1338577,6.3566275,6.3931174,61.27103,39.546967,11.275382,1,3,1,0,18,52.969883,48.024784,0,0,331.47583,36.61142,0,3.3529,5.0234065,72.25753,18.345995,0,5.9423227,101.17825,0,181.14894,35.286369,35.653934,11.18082,82.702042,0,3.1243138,5.9423227,7.4738488,176.43184,35.286369,143.87601,67.559998,0.74534976,438.14023,537.33026,4.776,40.450554,-212.73483,-1508.5071,-31.141439,-8.5781002,8.5781002,-3.03901,109.35085,18.237917,7.2728071,70.424538,0.030173525,-97.717529,1.1044918,7.1159062,2.3775439,12.437818,63.151733,54.841743,-214.42152,-1485.082,162.4399,-8.1257801,8.1257801,-3.83341,13.733031,17278.617,6.5683117,35.912003,-196.88609,-1478.287,-42.027771,-8.4105501,8.4105501,-3.0571899,721.18066,426.95541,294.22525,615.59705,105.58363,887.64032,612.57697,132.73016,275.06335,0.59202284,0.40797716,0.85359615,0.14640385,1.2308154,0.84940845,444.72778,1.0420756,0.010486592,6.2982945,1.4853886,0.64497089,384.32812
mol7,O=C(C)c1cccc(c1)C(=O)C,32,6,0.5,1,3,2.4735358,6.8644905,197,15,6,22,29.668934,1.3485879,10,4,0.18181819,6,22,2,4,0.18181819,14,0,7.1258979,6.309401,3.7296154,3.3213673,0,162.188,12,0,0,10,0,0,0,0,2,0,0,12,9.1378279,7.1378284,5.6090608,4.4543605,0,0.65002245,4.5849624,56,2.4419808,0.79123646,-0.79123646,0.20238221,0.36949208,30.009396,17.061544,0,16.917038,0,0,0,49.750259,36.764713,0,0,0,27.133842,0,0.847251,0.63978195,0.152749,0.152749,0.36021805,0,150.50294,113.64881,27.133842,27.133842,63.98798,0,0.79100001,-0.78899997,0.79100001,-0.78899997,0.2022756,0.37008873,0.847251,0.63978195,0.152749,0.152749,0.36021805,0,150.50294,113.64881,27.133842,27.133842,63.98798,0,0.2022756,0.37008873,10.083333,4.296875,2.7777777,6.8251495,2.7922201,1.7475294,1.58811,25.871929,12.84807,4.7723527,2,0,0,0,8,27.133842,0,0,0,126.46796,16.917038,0,2.0918,0,11.375222,0,0,54.095581,0,0,70.572739,0,66.652031,4.6451001,47.724434,0,0,6.37115,0,70.572739,11.375222,66.652031,34.139999,0.70841682,177.6368,228.94431,1.649,5.6278486,-89.260017,-437.34857,-50.881962,-10.16655,10.16655,-0.76618999,31.139599,4.2001481,-0.98646563,24.398819,0.00025792301,-1.8604668,1.2451984,1.7854387,0.033280939,-0.49026462,25.385284,5.1932311,-89.490517,-433.9411,-46.98151,-9.9387903,9.9387903,-0.84895998,1.0342183,1135.4902,2.6459544,5.3303537,-83.522888,-427.86823,-57.865002,-10.22357,10.22357,-0.81760001,362.94653,198.38605,164.5605,303.58328,59.363251,156.92337,129.83823,33.82555,27.085131,0.54659855,0.45340148,0.8364408,0.16355921,0.43235943,0.35773376,188.1205,0.96837687,0.019073732,2.7844853,1.3592166,0.38455883,167.48438
mol743,OC1(C#Cc2ccccc2)CCC2C3CCC4CCCCC4(C)C3CCC21C,102.5,14,0.5,1,7,3.4735315,9.3116283,1953,57,6,64,69.50074,1.0859491,36,5,0.073529415,6,68,0,6,0.088235296,61,1,17.714434,17.26722,11.768884,11.545278,0,376.58398,28,0,0,27,0,0,0,0,1,0,0,32,19.407566,18.407566,13.462892,12.962892,0,0.40790597,6,164,1.3188254,1.4994086,-1.4994086,0.14099368,0.25074425,130.17012,21.326929,0,0,10.324173,0,0,94.120316,123.27969,0,0,0,0,7.7675405,0.95325005,0.58184516,0.020071747,0.046749972,0.41815484,0.026678223,368.89703,225.16754,7.7675405,18.091713,161.82123,10.324173,1.505,-1.5,1.505,-1.5,0.14019933,0.25066668,0.95325005,0.58184516,0.020071747,0.046749972,0.41815484,0.026678223,368.89703,225.16754,7.7675405,18.091713,161.82123,10.324173,0.14019933,0.25066668,19.933594,7.3007998,3.0861943,17.381067,6.332067,2.6665578,3.9306459,72.326546,39.355453,11.494657,1,0,0,1,27,0,0,0,0,338.604,0,13.566921,6.2020078,25.385227,0,0,34.061146,20.82876,0,0,88.215919,188.68405,66.652031,11.46138,0,25.385227,17.643185,37.246723,0,276.89996,0,66.652031,20.23,0.64592266,386.98877,583.01715,7.849,1.9546757,-185.27132,-1688.6824,-1.6849101,-9.1117296,9.1117296,-0.090170003,446.38568,230.48312,-0.91260993,120.94701,0.15041901,-2.1743212,-2.4592695,79.939713,0.24107359,18.076614,121.70924,1.69697,-185.73387,-1655.67,20.14679,-9.1261902,9.1261902,-0.22765,0.33238748,7527.2544,4.4708219,1.6673179,-175.50575,-1669.4982,-1.86859,-9.2814102,9.2814102,-0.16302,660.61127,477.38446,183.22678,623.73621,36.875031,718.46362,274.84018,294.15768,443.62347,0.72264051,0.27735946,0.94418043,0.05581956,1.087574,0.4160392,421.69803,0.91741371,0.09611772,3.9296019,2.2166476,1.2182889,410.48438
mol1597,O=C1OC(OC(=O)C1=Cc1oc(cc1)c1ccccc1)(C)C,142.5,12,0.5,1,6,3.3585639,8.5998983,1118,32,11,36,51.717823,1.4366062,14,4,0.10526316,11,38,3,5,0.13157895,24,0,12.160044,10.118802,6.7817106,5.1487174,0,298.29401,22,0,0,17,0,0,0,0,5,0,0,24,15.742276,11.620955,10.44429,6.9494896,0,0.46637034,5.5849624,118,1.517092,1.8670931,-1.8670931,0.16183878,0.24391314,27.800856,34.123089,19.125578,1.1085443,0,0,29.416998,74.260063,61.274521,0,0,0,32.141354,2.503756,0.77263165,0.60399938,0.12296193,0.22736832,0.39600062,0.10440639,217.69266,170.1797,34.645111,64.062111,111.57507,29.416998,1.8660001,-1.867,1.8660001,-1.867,0.16184351,0.24370648,0.77263165,0.60399938,0.12296193,0.22736832,0.39600062,0.10440639,217.69266,170.1797,34.645111,64.062111,111.57507,29.416998,0.16184351,0.24370648,16.84375,6.8571429,4.1103301,11.903386,4.7586231,2.8149571,2.5747149,43.265102,22.968899,7.9873867,2,0,0,0,13,27.133842,0,0,0,190.81049,53.845306,0,3.1661,0,15.490929,69.724205,0,5.4488211,12.692922,0,132.13669,17.643185,66.652031,7.8383999,79.231552,0,0,8.6343956,8.6343956,123.50229,33.134113,66.652031,65.739998,0.77191156,281.75476,386.43546,3.8629999,4.7049046,-172.11375,-1098.9982,-106.32876,-8.9406404,8.9406404,-1.5463099,52.450119,14.942205,-9.1137505,25.600481,0.058023732,-2.2928591,-0.18377775,2.4686317,0.34746242,9.5645542,34.71423,4.5803094,-172.60811,-1090.181,-124.21129,-8.8964195,8.8964195,-1.38886,0.84205425,4979.5854,4.0857739,4.1750069,-160.29851,-1079.285,-124.85211,-9.0065403,9.0065403,-1.55259,529.27032,289.12296,240.14735,427.76959,101.50071,539.50342,448.3551,48.975586,91.1483,0.54626709,0.45373291,0.80822521,0.19177482,1.0193344,0.84711933,307.08157,1.0569017,0.029873144,4.3725305,1.3603722,0.7557416,282.23438
mol4085,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=C1c2ccccc2c2ccccc21,295,12,0.5,1,6,3.3312049,9.7555866,2525,64,18,49,73.912704,1.5084226,17,3,0.055555556,18,54,5,4,0.074074075,31,0,17.08634,14.428204,10.205546,7.9820509,0,419.44,32,0,0,26,0,0,0,3,3,0,0,37,21.982399,16.990835,15.575387,11.282823,0,0.37432221,6.2094536,186,1.3259889,2.3166406,-2.3166406,0.1185234,0.15468258,40.451927,70.759781,6.6995511,8.6190128,10.324173,25.899061,0,21.089062,134.80394,0,9.4210396,3.8753545,27.133842,7.7675405,0.79555368,0.55634171,0.10570353,0.20444633,0.44365829,0.098742805,291.84433,204.09077,38.776737,74.999969,162.75351,36.223236,2.316,-2.3150001,2.316,-2.3150001,0.1187392,0.15464363,0.79555368,0.55634171,0.10570353,0.20444633,0.44365829,0.098742805,291.84433,204.09077,38.776737,74.999969,162.75351,36.223236,0.1187392,0.15464363,22.463112,8.8966837,3.5289345,15.025035,5.8667054,2.303772,2.7546077,62.801479,23.140518,11.903124,4,0,0,2,21,36.554882,0,0,9.4210396,241.26971,47.756683,13.566921,3.71769,21.012543,13.274315,47.724434,28.570801,9.5567245,55.931343,0,223.33279,0,2.7567475,12.18165,47.724434,16.663008,49.583344,15.927875,14.371325,211.71822,13.274315,32.897186,82,0.75647122,366.8443,554.46918,4.9330001,7.471982,-222.88788,-1891.8706,93.845779,-8.6025295,8.6025295,-1.4177001,153.48601,56.24984,-0.61893028,65.597183,1.0313233,-8.8809624,-2.6582181,8.4318361,0.65919459,24.834047,66.21611,7.1359997,-223.24196,-1878.5127,49.982632,-8.5456896,8.5456896,-1.49663,0.99472451,5980.2012,3.7759216,7.2703147,-204.08894,-1857.4775,67.506149,-8.7168999,8.7168999,-1.56826,623.81439,350.25491,273.55945,527.06183,96.752556,811.19037,633.29016,76.69545,177.90021,0.56147295,0.43852702,0.84490168,0.15509832,1.3003714,1.0151901,402.38077,1.0865881,0.22619841,3.3573506,2.0664985,1.5967667,386.01562
mol4038,O=[N+]([O-])c1ccc2Cc3c(cccc3[N+](=O)[O-])c2c1,286,9,0.44444445,0.80000001,5,2.9456413,8.2107897,657,32,12,27,46.276245,1.713935,8,2,0.068965517,12,29,2,2,0.068965517,15,0,9.6986284,7.1712084,5.6166677,4.4391575,0,256.21698,19,0,0,13,0,0,0,2,4,0,0,21,13.568549,8.4138489,9.075387,6.0993195,0,0.51875818,5.3923173,104,1.748974,1.2423512,-1.2423512,0.22146915,0.20793588,56.205338,33.648384,0,0,0,13.399102,0,6.6256189,36.764713,0,0,0,67.862099,0,0.62116921,0.51864666,0.31636566,0.37883082,0.48135337,0.06246515,133.24405,111.25243,67.862099,81.2612,103.25282,13.399102,1.242,-1.2410001,1.242,-1.2410001,0.22141707,0.20789686,0.62116921,0.51864666,0.31636566,0.37883082,0.48135337,0.06246515,133.24405,111.25243,67.862099,81.2612,103.25282,13.399102,0.22141707,0.20789686,13.959184,5.4131112,2.4921579,9.4394751,3.5727739,1.613824,1.7750058,33.622345,11.257656,6.5442829,0,0,0,0,13,0,0,0,0,127.54969,81.2612,0,3.0741701,0,14.171232,0,101.87002,6.37115,18.868406,0,112.23026,0,5.513495,6.7992802,14.171232,0,101.87002,6.37115,11.884645,124.72751,0,0,91.639999,0.84789252,214.50525,302.181,3.8469999,1.6853861,-150.16139,-858.2442,62.68457,-9.8955898,9.8955898,-1.53856,64.784996,24.592777,-3.6702626,35.099155,0.0079056686,-4.3953066,-0.3377468,4.4028993,0.33770156,1.0200038,38.769421,1.6319638,-150.44884,-852.30151,79.878937,-9.8164396,9.8164396,-1.68264,0.41722107,3111.8901,3.4850433,1.5989059,-136.86824,-835.19043,33.386822,-9.99018,9.99018,-1.58031,433.1022,214.31221,218.79001,268.2457,164.85652,266.17575,271.5184,4.4777994,5.3426371,0.49483055,0.50516945,0.6193589,0.38064113,0.61457956,0.62691528,243.17052,1.1612413,0.010300278,2.921597,1.741963,0.29651371,220.64062
mol4161,Fc1ccccc1C=CC(=O)c1ccccc1,314.5,10,0.5,1,5,3.1113698,7.8485055,574,22,12,28,37.94883,1.3553154,11,3,0.10344828,12,29,2,4,0.13793103,15,0,9.1370659,8.350853,5.2918239,4.8987174,1,226.25,17,0,0,15,0,1,0,0,1,0,0,18,12.087576,10.087576,8.2708569,7.1161566,0,0.54234898,5.1699252,82,1.7002732,1.0376055,-1.0376055,0.17933492,0.27686903,4.4170794,46.919247,9.0208454,8.458519,0,0,0,36.764713,98.03923,0,0,11.908636,13.566921,0,0.88879925,0.69961965,0.11120075,0.11120075,0.30038035,0,203.61963,160.2795,25.475557,25.475557,68.815689,0,1.039,-1.038,1.039,-1.038,0.17901829,0.27649325,0.88879925,0.69961965,0.11120075,0.11120075,0.30038035,0,203.61963,160.2795,25.475557,25.475557,68.815689,0,0.17901829,0.27649325,13.432098,6.8052931,4,8.7383146,4.2948213,2.4634874,2.2076178,35.093723,14.186277,6.7469721,1,0,0,0,15,13.566921,0,0,0,199.24001,8.458519,0,3.9930999,0,5.6876111,0,0,30.233366,0,0,185.55286,17.643185,14.960114,6.6853499,23.862217,14.960114,0,6.37115,9.1210184,176.43184,23.330795,0,17.07,0.71700042,229.09518,315.55072,4.2160001,4.0759277,-124.70868,-675.92072,-10.63197,-9.4094105,9.4094105,-0.80194002,50.037399,3.760638,0.71312737,37.853939,0.037675157,-3.9242859,0.87658936,2.6540422,0.059575532,4.8545151,37.140812,4.3385696,-124.58083,-670.25269,-10.81553,-9.3550501,9.3550501,-0.84398001,0.89221632,3061.3169,3.6784077,3.9440305,-116.17103,-659.79871,-10.36649,-9.5884199,9.5884199,-0.88103998,456.8765,224.34674,232.52977,401.23514,55.641365,233.09627,241.36591,8.1830292,8.2696371,0.49104458,0.50895542,0.87821352,0.12178645,0.51019531,0.5282957,252.52336,1.0234662,0.011555802,3.7292023,1.4676771,0.40088147,221.0625
mol1215,BrC(N(O)c1ccccc1)C(Br)c1ccccc1,125,10,0.5,1,5,3.057492,8.0395031,625,26,12,31,50.171402,1.6184323,13,5,0.15625,12,32,0,5,0.15625,20,0,12.750552,7.9282031,7.3929682,4.4433756,1,371.07199,18,0,2,14,0,0,0,1,1,0,0,19,12.957819,9.3804693,8.6983776,6.2996597,0,0.52150291,5.2479277,88,1.8602095,1.194971,-1.194971,0.19836707,0.25646883,10.964937,46.919247,3.1896288,0,10.324173,0,0,26.718348,185.28893,0,0,0,0,11.166143,0.92704546,0.75762081,0.037906408,0.072954521,0.2423792,0.035048116,273.08109,223.17342,11.166143,21.490316,71.397987,10.324173,1.1950001,-1.193,1.1950001,-1.193,0.19832636,0.25649622,0.92704546,0.75762081,0.037906408,0.072954521,0.2423792,0.035048116,273.08109,223.17342,11.166143,21.490316,71.397987,10.324173,0.19832636,0.25649622,14.409972,6.9632001,3.75,14.407037,6.9616942,3.7491546,5.5720768,41.31031,17.451691,8.1126442,1,0,0,1,15,0,0,0,0,256.5386,6.6995511,16.965525,4.8348999,5.7386465,0,29.455601,0,3.185575,0,0,176.43184,4.2803254,94.664932,8.24858,0,0,31.342749,11.317399,2.7567475,176.43184,0,91.908188,23.469999,0.98696631,294.57141,375.97229,4.4200001,1.7774614,-138.88315,-835.65619,66.859238,-8.6023998,8.6023998,-0.37263,59.085819,11.747753,1.4862502,39.165401,0.0029793598,-1.9580123,1.1852988,4.3127146,0.23579468,2.6716702,37.679153,1.7603894,-138.57901,-831.26276,64.337807,-8.6953602,8.6953602,-0.61574,0.35607037,3600.2363,3.1148448,1.1943403,-130.95491,-822.25476,51.353241,-9.0488901,9.0488901,-1.15145,500.76001,203.3907,297.36929,468.86102,31.898979,243.0519,354.76157,93.978592,111.70968,0.40616405,0.59383595,0.93629885,0.06370113,0.48536602,0.70844632,302.97815,1.2973127,0.040450942,3.4256384,1.5499305,0.68897879,286.03125
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mol1812,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-].O(C)c1cc2CC[N+](C)C(CC(C)C)c2cc1OCc1ccccc1,151.5,12,0.66666669,2,4,3.2563047,9.5392027,1990,68,18,74,123.67433,1.6712748,32,14,0.18421052,18,76,3,14,0.18421052,55,0,23.56502,17.601931,13.05111,8.6097136,0,584.58197,42,0,0,28,0,0,0,4,10,0,0,44,31.137098,19.413485,19.848351,10.887013,0,0.28591514,6.4594316,212,1.1618523e-08,4.295361,-4.295361,0.081177168,0.19081393,99.986588,152.49826,24.328386,0,18.782692,6.6995511,22.018116,28.926888,98.769875,0,0,0,101.79314,26.341974,0.69725615,0.44097885,0.22086722,0.30274385,0.55902117,0.081876636,404.51001,255.83188,128.13512,175.63548,324.3136,47.500359,4.2969999,-4.2909999,4.2969999,-4.2909999,0.081219457,0.19109765,0.69725615,0.44097885,0.22086722,0.30274385,0.55902117,0.081876636,404.51001,255.83188,128.13512,175.63548,324.3136,47.500359,0.081219457,0.19109765,36.467976,17.065557,9.75,28.276848,13.145502,7.4759889,8.850318,83.037376,44.860622,14.920993,1,1,1,1,24,13.566921,13.566921,0,0,356.43552,160.73338,13.566921,5.0546699,50.509315,21.256849,42.683342,171.2446,13.967521,87.14946,0,141.14548,22.850374,111.57881,14.99402,67.064507,47.385002,157.21582,29.268978,8.2702427,199.80855,18.439579,134.93309,203.64999,0.80016422,580.14545,730.57751,6.56774,16.270304,-348.95004,-3266.0034,-83.675163,-8.9897003,8.9897003,-0.79499,138.85698,24.503551,-23.840717,74.744759,0.21552138,-24.45075,1.8754777,12.281483,4.9089251,25.236183,98.585472,18.514488,-349.95337,-3205.3999,-21.95956,-8.5787497,8.5787497,-1.33894,2.9373128,16573.223,5.3245239,15.199043,-320.36615,-3219.365,-137.44824,-9.25144,9.25144,-0.95178002,845.21576,472.91293,372.3028,577.85553,267.36023,2032.1069,1597.5513,100.61015,434.5556,0.55951744,0.44048256,0.68367815,0.31632188,2.4042463,1.8901107,595.85284,1.0979998,0.17678548,4.414557,2.3314126,1.8561387,532.40625
mol174,C(#Cc1ccccc1)c1ccccc1,62.5,9,0.44444445,0.80000001,5,2.948199,7.2638764,343,15,12,24,23.51685,0.97986877,10,2,0.079999998,12,25,0,3,0.12,12,1,7.7735028,7.7735028,4.5713673,4.5713673,0,178.23399,14,0,0,14,0,0,0,0,0,0,0,15,9.6399822,9.6399822,6.9494896,6.9494896,0,0.61744827,4.9068904,66,1.617644,0.67313641,-0.67313641,0.093550622,0.091640256,4.4170794,42.653858,0,0,0,0,0,49.019615,105.14642,0,0,0,0,0,1,0.766092,0,0,0.23390801,0,201.23697,154.16603,0,0,47.070938,0,0.67400002,-0.67400002,0.67400002,-0.67400002,0.09347181,0.091988131,1,0.766092,0,0,0.23390801,0,201.23697,154.16603,0,0,47.070938,0,0.09347181,0.091988131,10.515555,5.7777777,3.5918367,6.4533334,3.3950617,2.0408163,1.5649618,31.30793,10.93207,5.9939332,0,0,0,0,14,0,0,0,0,194.11902,0,0,3.0864079,0,0,0,34.061146,6.37115,0,0,176.43184,0,0,5.8864002,0,0,0,40.432297,0,176.43184,0,0,0,0.63451326,201.23697,280.89877,4.612,0.030099833,-83.582825,-441.87933,98.085907,-9.2319403,9.2319403,-0.05466,29.193432,0.11858317,0.24713515,26.928419,3.7130445e-05,-0.78361934,-0.054020163,2.2001259,0.01402014,0.00028754454,26.681284,0.0066332496,-83.627968,-441.02039,89.896111,-9.0274696,9.0274696,-0.11514,0.0014522721,2194.2769,3.508734,0.010246951,-78.489532,-432.19363,98.57077,-9.34303,9.34303,-0.12783,439.48376,225.09648,214.3873,439.48376,0,151.71503,144.49704,10.70919,7.2179947,0.51218385,0.48781618,1,0,0.34521189,0.3287881,224.62167,0.84665447,0.073660284,3.7030401,1.0113707,1.005021,210.51562
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mol3512,Clc1ccc2OC=C(C=C3SC(=S)N(CC)C3=O)C(=O)c2c1,232,11,0.45454547,0.83333331,6,3.2365386,8.6206903,1054,37,6,32,61.422474,1.9194523,10,3,0.088235296,6,34,5,4,0.11764706,23,0,13.849199,8.5938578,8.076746,4.0611663,0,351.83398,22,0,0,15,1,0,0,1,3,0,2,24,15.853006,9.8614426,10.507239,5.3981781,0,0.46637034,5.5849624,118,1.6187901,1.5201629,-1.5201629,0.17447661,0.20751272,51.899216,54.683475,31.384512,8.458519,0,12.949531,0,67.767296,49.342564,0,0,0,27.133842,2.503756,0.86088216,0.47937462,0.09681607,0.13911784,0.52062535,0.042301767,263.53558,146.74745,29.637598,42.587128,159.37524,12.949531,1.521,-1.5190001,1.521,-1.5190001,0.17422748,0.20737328,0.86088216,0.47937462,0.09681607,0.13911784,0.52062535,0.042301767,263.53558,146.74745,29.637598,42.587128,159.37524,12.949531,0.17422748,0.20737328,16.84375,6.8571429,3.2986112,14.812464,5.9913025,2.8686094,4.0339069,44.553928,20.58407,8.9792738,3,0,0,0,13,58.518353,0,0,0,197.4644,43.021999,0,3.1334,10.999887,14.070708,23.862217,18.439579,27.047791,4.7363091,0,93.774384,0,155.12965,9.0494499,47.724434,14.124202,0,13.165312,3.5006065,90.273773,29.385973,149.88623,78.699997,0.89536303,306.12271,392.9512,2.437,4.621665,-172.87015,-1078.988,-11.69264,-8.8705196,8.8705196,-1.47944,48.554779,12.931573,-1.756608,34.501572,0.035918109,-2.6272542,0.52126443,2.1454291,0.33529466,-1.5809768,36.258179,4.8344269,-175.32172,-1075.8693,-39.797539,-9.3390999,9.3390999,-1.33351,0.60589921,6651.5601,4.3480334,5.7584901,-158.75493,-1050.9562,-14.91982,-9.2089901,9.2089901,-1.85601,547.28802,303.6012,243.68686,490.21857,57.069481,461.7774,370.16034,59.914333,91.617073,0.55473745,0.44526252,0.89572316,0.10427687,0.84375572,0.67635375,319.42737,1.2104163,0.043294847,3.920568,1.5400417,0.81576884,290.67188
mol585,O=C(O)C1Cc2ccc(OC)cc21,93,7,0.42857143,0.75,4,2.6071055,7.0877805,244,17,6,23,32.848476,1.4281946,10,4,0.16666667,6,24,1,4,0.16666667,17,0,7.2802181,6.0165076,4.1172891,3.0771859,0,178.187,13,0,0,10,0,0,0,0,3,0,0,14,9.4222851,6.7151785,6.2195454,3.9494898,0,0.64772749,4.8073549,68,1.9240057,1.1404505,-1.1404505,0.23446018,0.30505773,37.793816,34.050835,0,0,10.324173,14.708499,0,37.628201,12.254904,0,0,0,13.566921,10.271297,0.71353298,0.43213311,0.13973275,0.28646705,0.56786692,0.1467343,121.72775,73.721321,23.838217,48.870888,96.877319,25.032671,1.1390001,-1.1390001,1.1390001,-1.1390001,0.23441616,0.30553117,0.71353298,0.43213311,0.13973275,0.28646705,0.56786692,0.1467343,121.72775,73.721321,23.838217,48.870888,96.877319,25.032671,0.23441616,0.30553117,9.5510206,3.6300001,1.6460905,7.2521281,2.6864948,1.1918589,1.4986773,26.673929,13.80607,4.7920136,2,0,0,2,8,0,0,0,0,105.51803,25.670774,27.133842,1.41947,10.999887,7.7454643,23.862217,25.385227,6.37115,54.252274,4.4107962,52.929554,0,5.2434282,4.70748,23.862217,10.999887,25.385227,16.025373,0,71.797958,7.7454643,35.383869,46.529999,0.76457709,170.59865,233.05301,1.427,4.7373967,-103.10566,-516.6795,-64.871017,-9.1333199,9.1333199,0.0061699999,37.010899,13.218061,-1.1987278,19.970871,0.0038765136,-5.9735556,-0.30309904,2.2812054,0.17076518,1.8399814,21.1696,4.5719428,-103.45251,-513.96619,-82.049309,-9.0751305,9.0751305,-0.20025,0.76828986,1340.0171,2.7423139,4.4234753,-96.213806,-506.65482,-74.819962,-9.1939402,9.1939402,-0.047249999,376.70038,240.3687,136.33167,271.96509,104.73529,273.77994,155.28177,104.03703,118.49818,0.6380899,0.3619101,0.72196656,0.27803341,0.72678441,0.41221562,199.39783,1.0008749,0.064568974,2.6527536,1.4404722,0.67407602,178.03125
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mol517,OC1(C)Cc2c1c(C)c(C)c(C)c2C,89.5,6,0.33333334,0.5,4,2.3509555,7.3554702,262,24,6,32,36.835632,1.1511135,18,6,0.18181819,6,33,0,6,0.18181819,27,0,9.6543207,9.2071066,5.1807137,4.9571066,0,190.286,14,0,0,13,0,0,0,0,1,0,0,15,10.671208,9.6712084,6.3598781,5.8598781,0,0.61744827,4.9068904,80,2.2377255,0.78939378,-0.78939378,0.26680923,0.48630652,81.212875,0,0,0,10.324173,0,0,106.98962,0,0,0,0,0,7.7675405,0.91230142,0.55627912,0.037652731,0.087698594,0.44372088,0.050045867,188.2025,114.75716,7.7675405,18.091713,91.537048,10.324173,0.792,-0.78899997,0.792,-0.78899997,0.26641414,0.48669201,0.91230142,0.55627912,0.037652731,0.087698594,0.44372088,0.050045867,188.2025,114.75716,7.7675405,18.091713,91.537048,10.324173,0.26641414,0.48669201,10.515555,2.9951999,1.2930613,8.7738733,2.46137,1.0502689,1.5425534,35.684273,19.677727,5.8060532,1,0,0,1,13,0,0,0,0,176.10197,0,13.566921,2.9953499,25.385227,0,0,0,19.113449,18.868406,0,0,0,166.63008,5.87818,0,25.385227,0,19.113449,0,18.868406,0,166.63008,20.23,0.64613169,206.29422,294.50034,3,1.4562156,-96.794609,-610.19794,-16.52112,-8.8610697,8.8610697,0.50654,38.954582,7.6277428,-1.0964744,25.45104,0.0030141845,-0.8630079,-0.0054504671,4.5407801,0.29527378,1.3374556,26.547514,1.4232333,-97.111748,-606.08362,-27.236059,-9.0993004,9.0993004,0.07903,0.3594293,1314.0127,2.6278245,1.3786407,-91.569115,-600.68311,-32.356522,-8.9527102,8.9527102,0.41402,411.22479,282.5899,128.6349,370.01468,41.21014,223.8112,101.49294,153.955,122.31827,0.68719083,0.3128092,0.89978683,0.10021317,0.54425514,0.24680646,241.87796,0.88789034,0.10464139,2.4036026,1.9549128,0.77752513,214.3125
mol4023,O=[N+]([O-])c1ccc(cc1)C1=NN(c2ccccc2)C(=O)C1=CC1C(=O)N(N=C1c1ccc([N+](=O)[O-])cc1)c1ccccc1,283.5,16,0.5,1,8,3.7758284,10.612342,6242,74,24,63,105.53044,1.6750863,20,7,0.10294118,24,68,7,8,0.11764706,37,0,22.179777,17.047005,12.99086,9.6634607,0,572.53699,43,0,0,31,0,0,0,6,6,0,0,48,30.086847,20.363232,20.812571,13.715476,0,0.29449749,6.5849624,234,1.2269646,3.0364337,-3.0364337,0.092498749,0.088849597,51.228157,115.67098,6.6995511,0,0,39.298164,0,100.24777,85.784325,0,18.842079,0,94.995941,0,0.73809916,0.58480781,0.18526143,0.26190084,0.41519222,0.076639421,378.47287,299.87012,94.995941,134.2941,212.89685,39.298164,3.0409999,-3.0369999,3.0409999,-3.0369999,0.092403814,0.088903524,0.73809916,0.58480781,0.18526143,0.26190084,0.41519222,0.076639421,378.47287,299.87012,94.995941,134.2941,212.89685,39.298164,0.092403814,0.088903524,32.921875,14.829238,7.2916665,22.110456,9.8571205,4.8112321,5.0684986,79.307861,30.25214,15.37154,4,0,0,0,25,45.975922,0,0,0,317.25162,133.95847,0,5.2476001,6.0035834,30.202295,47.724434,101.87002,10.781946,36.511589,0,335.22049,0,11.02699,15.86958,61.895664,33.326015,112.28439,9.5567245,11.02699,335.22049,16.031063,0,156.98,0.80148059,512.76697,714.34918,6.4949999,5.1712909,-320.68231,-2867.5657,206.13258,-9.1115103,9.1115103,-1.85033,150.13202,45.232716,-3.8862722,85.305206,0.12003882,-7.9770808,1.4480511,8.2295628,0.92559594,9.7964525,89.191475,5.4617171,-321.26492,-2842.1711,172.8194,-9.0481396,9.0481396,-1.9183199,1.1040049,14692.623,5.0657983,5.3066335,-290.77567,-2814.1501,130.79694,-9.1506796,9.1506796,-1.98233,843.88928,421.66324,422.22604,613.51282,230.3765,1282.2778,1282.3005,0.56282395,0.022643395,0.49966654,0.50033349,0.72700626,0.27299374,1.519486,1.5195128,545.30756,1.1290555,0.38110068,3.9556301,2.5694821,2.4419432,507.09375
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mol4084,Clc1cc(c(Cl)cc1C(=O)O)C(=O)O,295,7,0.42857143,0.75,4,2.5928702,7.3271637,291,21,6,18,33.058651,1.8365917,4,4,0.22222222,6,18,2,4,0.22222222,10,0,8.1334114,4.1547008,4.1440558,2.1547005,0,235.02199,14,0,0,8,2,0,0,0,4,0,0,14,10.878315,4.878315,6.430428,2.9663265,0,0.59167278,4.8073549,68,2.6500683,1.3957863,-1.3957863,0.2097,0.23460241,0,21.987345,0,0,20.648346,29.416998,0,24.509808,59.163895,0,0,0,27.133842,15.535081,0.53257835,0.63682264,0.21507022,0.46742165,0.36317736,0.25235143,105.66105,126.34262,42.668922,92.734268,72.052689,50.065342,1.398,-1.3940001,1.398,-1.3940001,0.20958512,0.23457676,0.53257835,0.63682264,0.21507022,0.46742165,0.36317736,0.25235143,105.66105,126.34262,42.668922,92.734268,72.052689,50.065342,0.20958512,0.23457676,12.071428,4.6799998,2.75,10.842335,4.1662354,2.4314773,3.2265513,24.315172,7.128828,5.0290651,4,0,0,4,8,0,0,0,0,104.23746,29.416998,54.267685,2.4424,0,15.490929,0,50.770454,54.095581,0,0,42.287582,0,78.297287,5.10606,47.724434,0,50.770454,6.37115,7.0012131,35.286369,15.490929,78.297287,74.599998,1.0261075,198.39531,229.04225,2.5139999,0.062872887,-134.80232,-603.56201,-151.06099,-10.59719,10.59719,-1.78596,42.411362,10.23926,-2.8989041,23.966019,0.24917205,-6.7582259,0.63170683,1.6044182,1.5182023,5.7207856,26.864923,0.19045472,-133.44325,-597.28491,-156.28679,-10.77167,10.77167,-1.86524,0.0026568905,1925.072,2.8619974,0.066037871,-122.19791,-589.00476,-159.13737,-10.19899,10.19899,-1.68462,360.15656,108.64812,251.50842,187.71469,172.44186,151.89008,350.60275,142.86031,198.71268,0.30166915,0.69833082,0.52120304,0.47879696,0.4217335,0.97347319,195.7402,1.3892498,0.03176209,2.3384008,1.4327821,0.41674796,169.17188
mol1435,[S+]([O-])(OC(C)C(O)(c1ccccc1)c1ccccc1)C(C)(C)C,136,9,0.44444445,0.80000001,5,3.0494092,8.7971878,1112,38,12,47,65.561066,1.3949163,24,11,0.22916667,12,48,0,11,0.22916667,36,0,14.839308,12.350853,8.7590742,6.6873927,0,332.46399,23,0,0,19,0,0,0,0,3,0,1,24,17.087576,13.803119,10.758891,8.5763693,0,0.43892586,5.5849624,118,2.1747408,1.6570357,-1.6570357,0.12739262,0.22861816,60.354946,42.653858,18.136692,0,10.324173,0,0,60.66011,141.29672,0,0,0,16.008261,12.712637,0.89218462,0.63697195,0.079307206,0.10781541,0.36302808,0.028508207,323.10233,230.67773,28.7209,39.045071,131.46967,10.324173,1.656,-1.658,1.656,-1.658,0.12741546,0.22858866,0.89218462,0.63697195,0.079307206,0.10781541,0.36302808,0.028508207,323.10233,230.67773,28.7209,39.045071,131.46967,10.324173,0.12741546,0.22858866,19.326389,7.9200001,4.5454545,16.701962,6.796587,3.8799958,4.935493,54.749031,32.530968,9.5853224,3,0,0,1,19,20.953358,0,0,0,288.59433,18.136692,13.566921,4.1012998,25.385227,24.085844,36.267349,0,6.37115,0,0,176.43184,0,133.30406,9.4442196,32.631256,25.385227,0,12.839799,0,176.43184,0,154.55734,65.739998,0.71634161,362.1474,464.11374,4.256,2.7660234,-169.90016,-1352.5145,-76.265923,-9.3753901,9.3753901,0.10888,78.249321,15.088841,-1.4225284,48.160664,0.053006809,1.2748691,0.93684989,9.4492598,0.76733243,4.5607028,49.583191,3.0158267,-171.73051,-1331.7076,17.272949,-9.3193102,9.3193102,-0.12767,1.0962188,3542.7607,3.264364,2.7754622,-159.88994,-1324.052,-66.919548,-9.2982903,9.2982903,-0.061700001,557.43835,347.52283,209.91554,516.33392,41.104424,575.4978,348.03998,137.60727,227.45779,0.62342823,0.37657177,0.92626196,0.073738061,1.0323972,0.62435597,372.24182,0.97895998,0.37041736,2.6446667,2.1538837,1.6095951,339.60938
mol2582,O=[N+]([O-])c1ccc(cc1)C=CC1OC(=O)c2ccccc2C1,181,13,0.46153846,0.85714287,7,3.4793708,8.579011,1193,33,12,35,53.93232,1.5409235,13,3,0.081081077,12,37,3,4,0.10810811,22,0,11.638166,9.5579596,6.8485665,5.6158609,0,295.29401,22,0,0,17,0,0,0,1,4,0,0,24,15.526733,11.242276,10.63103,7.7491498,0,0.46637034,5.5849624,114,1.4111384,1.5715148,-1.5715148,0.18748039,0.19321299,43.950432,55.852207,0,0,0,21.408051,0,41.181789,61.274521,0,0,0,47.497971,2.503756,0.73906493,0.55708975,0.18270895,0.2609351,0.44291028,0.078226149,202.25896,152.45804,50.001724,71.409775,121.21069,21.408051,1.575,-1.571,1.575,-1.571,0.18730159,0.19350731,0.73906493,0.55708975,0.18270895,0.2609351,0.44291028,0.078226149,202.25896,152.45804,50.001724,71.409775,121.21069,21.408051,0.18730159,0.19350731,16.84375,7.7134986,4.3083901,11.660617,5.2377048,2.8846698,2.7761304,42.896309,18.34169,8.1252947,1,0,0,0,16,13.566921,0,0,0,193.00562,57.842854,0,3.3896699,0,14.83108,17.468536,50.935009,33.418941,18.868406,0,158.78867,17.643185,2.7567475,8.1479902,41.94772,0,50.935009,16.025373,2.7567475,177.65706,25.388649,0,72.120003,0.77315414,273.66873,381.93417,4.2410002,7.7593541,-166.51138,-1022.6596,-10.30497,-9.8948698,9.8948698,-1.26745,65.968857,11.683619,-1.1446673,48.523426,0.037990704,-8.2648611,1.2972225,3.8881559,0.19000907,0.53844213,49.668095,7.718049,-166.85793,-1015.7979,1.51981,-9.9617004,9.9617004,-1.3009599,1.3827491,6374.1128,4.6460361,7.7015371,-153.83286,-1002.3898,-24.34643,-10.05219,10.05219,-1.33428,527.30103,290.6626,236.63844,388.68594,138.61507,457.79358,371.75897,54.024151,86.034592,0.55122703,0.44877294,0.73712343,0.26287654,0.8681826,0.70502234,301.71457,1.0670063,0.010574461,4.3172631,1.4406774,0.44395366,276.75
mol1147,[nH0]1c2ccccc2[nH0]c(c2ccc3ccccc3c2)c1c1ccccc1,121.5,11,0.45454547,0.83333331,6,3.2496188,9.1376305,1565,44,26,42,50.438232,1.2009103,16,2,0.043478262,28,46,0,2,0.043478262,18,0,14.132031,13.237604,8.6978455,7.8034182,0,332.40601,26,0,0,24,0,0,0,2,0,0,0,30,17.346724,15.93251,12.882143,11.249149,0,0.43230852,5.9068904,144,1.3300648,1.3782513,-1.3782513,0.070807114,0.17631815,4.4170794,95.04438,0,0,0,0,0,41.181789,159.31375,0,0,11.365152,0,0,0.96349394,0.68051916,0.036506083,0.036506083,0.31948084,0,299.957,211.86069,11.365152,11.365152,99.461456,0,1.378,-1.377,1.378,-1.377,0.071117565,0.17647059,0.96349394,0.68051916,0.036506083,0.036506083,0.31948084,0,299.957,211.86069,11.365152,11.365152,99.461456,0,0.071117565,0.17647059,18.055555,8.1632652,3.8058028,11.619911,5.1516695,2.3682165,2.3023825,55.108688,20.131311,10.585391,2,0,0,0,20,11.365152,0,0,0,261.77008,26.798204,0,6.1170001,0,33.57106,0,0,0,0,0,303.6098,0,0,10.7916,0,33.57106,0,0,21.318848,282.29095,0,0,25.780001,0.68579596,311.32214,484.70102,6.3825302,0.39031398,-160.63176,-1227.1826,144.59071,-8.7129297,8.7129297,-0.77987999,94.428688,4.6067944,3.0317411,70.695824,0.0096475789,-1.7064145,0.19166537,8.4043999,0.30835593,10.52036,67.664078,0.49664274,-160.71516,-1221.5232,121.22169,-8.6061096,8.6061096,-0.79891002,0.0068763001,5068.6011,3.9048975,0.19220042,-147.96553,-1203.141,127.80645,-8.8289404,8.8289404,-0.98509002,590.83746,327.82257,263.01486,579.3576,11.479876,451.7395,362.17148,64.807701,89.568031,0.55484396,0.44515607,0.98057014,0.019429836,0.76457494,0.61297989,354.51123,0.9703514,0.082254492,3.4346015,2.5299795,0.98504519,342.5625
mol2556,O=C(N1CC(C=C1c1ccccc1)c1ccccc1)c1ccccc1,180,11,0.45454547,0.83333331,6,3.2313697,9.0263529,1447,38,18,44,55.462444,1.2605101,19,4,0.08510638,18,47,2,4,0.08510638,27,0,13.877523,13.022061,8.518548,7.5509825,0,325.41098,25,0,0,23,0,0,0,1,1,0,0,28,17.062267,15.484917,12.3265,10.674234,0,0.43513325,5.8073549,132,1.461395,1.5377551,-1.5377551,0.16837753,0.19966613,26.365801,76.776947,0,0,0,12.949531,0,28.926888,171.56865,0,0,0,13.566921,0,0.91968477,0.64837009,0.041092612,0.080315225,0.35162991,0.039222609,303.63831,214.06247,13.566921,26.516451,116.09228,12.949531,1.54,-1.538,1.54,-1.538,0.16818182,0.19960988,0.91968477,0.64837009,0.041092612,0.080315225,0.35162991,0.039222609,303.63831,214.06247,13.566921,26.516451,116.09228,12.949531,0.16818182,0.19960988,18.367348,8.792244,4.2958579,12.549925,5.90347,2.8467052,2.9635243,55.051067,23.708933,10.204619,1,0,0,0,21,13.566921,0,0,0,282.06958,19.649082,0,4.9672999,0,8.3830976,0,18.439579,33.418941,0,4.4107962,285.0477,0,0,10.10805,23.862217,3.1243138,0,13.967521,2.7567475,282.29095,23.698362,0,20.309999,0.67759013,330.15475,480.24753,5.3319998,3.1082871,-161.79549,-1240.9327,81.845818,-8.7286997,8.7286997,-0.00028000001,87.937042,13.786954,1.2789501,52.31921,0.052327253,-2.8336425,-0.0016050538,5.4767861,0.17617482,16.303371,51.04026,2.7521996,-162.01401,-1229.7599,66.305511,-8.8217802,8.8217802,-0.19029,0.57419288,4643.3262,3.7774479,3.0498245,-150.55106,-1217.3951,61.966148,-8.6899099,8.6899099,-0.15565,598.0083,339.70456,258.30377,577.37079,20.637512,523.14502,397.27121,81.40078,125.87381,0.56805992,0.43194008,0.96548957,0.034510411,0.87481225,0.66432387,366.64767,0.95110303,0.22761327,2.8631077,2.7121892,1.3659552,342.14062
mol3490,O=C(O)C(O)(c1ccccc1)c1ccccc1,230,8,0.5,1,4,2.6970255,7.9155951,474,28,12,29,39.804043,1.3725532,12,5,0.16666667,12,30,1,5,0.16666667,17,0,9.0761786,7.7735028,5.2227049,4.5713673,0,228.24699,17,0,0,14,0,0,0,0,3,0,0,18,12.303119,9.3031187,8.1537189,6.4990187,0,0.54234898,5.1699252,86,2.1275253,1.5532676,-1.5532676,0.19368948,0.23858711,0,42.653858,0,0,20.648346,0,14.708499,4.4170794,122.54904,0,0,0,13.566921,15.535081,0.72462761,0.66673321,0.12432565,0.27537239,0.33326682,0.15104674,169.61998,156.06812,29.102001,64.458847,78.010704,35.356846,1.554,-1.553,1.554,-1.553,0.1936937,0.23889247,0.72462761,0.66673321,0.12432565,0.27537239,0.33326682,0.15104674,169.61998,156.06812,29.102001,64.458847,78.010704,35.356846,0.1936937,0.23889247,13.432098,5.7600002,2.7128029,9.3428564,3.9062507,1.8027228,2.1467965,35.047516,14.076484,6.5311017,3,0,0,3,13,0,0,0,0,162.50203,14.708499,40.700764,2.3185999,25.385227,7.7454643,23.862217,25.385227,6.37115,0,0,176.43184,0,0,6.3635602,23.862217,25.385227,25.385227,6.37115,0,176.43184,7.7454643,0,57.529999,0.7340892,234.07883,310.92545,2.8640001,3.989748,-126.5501,-765.86481,-74.716347,-9.8974304,9.8974304,-0.1217,52.73534,2.9084151,3.411958,42.2542,0.055047471,-3.5542643,0.81049383,5.8851256,1.1197002,0.82205838,38.842239,3.9829109,-126.83279,-758.26947,-63.33572,-9.6726503,9.6726503,-0.27594,0.5990355,1838.584,2.8381753,3.7168653,-118.12334,-751.16614,-75.289368,-10.00018,10.00018,-0.23496,426.84131,220.34624,206.49507,328.90973,97.93158,342.41803,320.68686,13.851157,21.731194,0.51622516,0.48377481,0.77056676,0.22943322,0.80221391,0.7513023,244.16803,1.0444593,0.21123827,2.5699625,1.5120246,1.1811718,218.53125
mol1447,O=C(OC1CCC2(C)C(=CCC3C4CCC(=CC)C4(C)CCC32)C1)C,137,13,0.46153846,0.85714287,7,3.3333342,8.9832516,1412,50,0,59,68.06028,1.1535641,34,6,0.096774191,0,62,3,7,0.11290322,59,0,16.437452,15.620955,10.406371,9.7624207,1,342.52298,25,0,0,23,0,0,0,0,2,0,0,28,17.819626,16.11252,11.881013,10.487165,0,0.43513325,5.8073549,144,1.5183693,1.4108993,-1.4108993,0.18378691,0.22097106,150.97464,17.701086,0,0,0,14.708499,0,88.358185,66.422241,0,0,0,13.566921,2.503756,0.91311091,0.48230961,0.045367233,0.086889066,0.51769042,0.041521829,323.45615,170.8511,16.070677,30.779177,183.38423,14.708499,1.41,-1.411,1.41,-1.411,0.18368794,0.22111978,0.91311091,0.48230961,0.045367233,0.086889066,0.51769042,0.041521829,323.45615,170.8511,16.070677,30.779177,183.38423,14.708499,0.18368794,0.22111978,18.367348,6.5578513,2.8359375,16.571701,5.8902154,2.5386651,3.9044354,64.754959,40.043037,10.13236,1,0,0,0,22,13.566921,0,0,0,295.21997,17.212255,0,5.8271999,0,7.7454643,41.330753,0,13.232388,6.37115,0,35.286369,150.94725,133.30406,10.1014,34.862103,0,13.232388,12.839799,0,186.23361,7.7454643,133.30406,26.299999,0.65841997,354.23532,520.21967,4.085,4.515821,-175.84795,-1538.8052,-99.12748,-9.3927898,9.3927898,1.00792,84.583733,27.181593,-2.5087647,47.127552,0.071154572,-4.278543,0.24386227,9.455368,0.053462166,0.50420409,49.636314,4.1047759,-176.35672,-1514.5894,-55.285679,-9.7363701,9.7363701,0.62101001,0.76105267,6135.5273,4.2323451,4.1969709,-166.44112,-1520.9504,-99.99292,-9.5240698,9.5240698,0.87844998,601.44183,455.92462,145.5172,540.33331,61.108494,642.8537,205.32477,310.40741,437.52893,0.75805271,0.24194726,0.89839667,0.10160334,1.0688543,0.3413876,390.5672,0.92789298,0.096854508,3.9315245,1.4719777,1.2235477,369.14062
mol3645,Brc1cccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c1,240,13,0.46153846,0.85714287,7,3.4593163,9.3331623,1997,49,12,42,76.099213,1.811886,14,5,0.11111111,12,45,5,6,0.13333334,28,0,16.188114,10.618802,9.0514078,5.1487174,0,440.25699,28,0,1,19,0,0,0,5,3,0,0,31,19.836134,12.430357,13.469234,7.2828231,0,0.39893496,5.9541965,152,1.4501997,2.414032,-2.414032,0.12161293,0.14844181,47.195145,51.489697,6.6995511,23.937576,10.324173,25.899061,0,49.019615,92.644463,0,22.717434,3.8753545,27.133842,7.7675405,0.79658455,0.55100715,0.10517053,0.20341542,0.44899282,0.098244898,293.70349,203.15825,38.776737,74.999969,165.54521,36.223236,2.414,-2.4119999,2.414,-2.4119999,0.12178956,0.14842455,0.79658455,0.55100715,0.10517053,0.20341542,0.44899282,0.098244898,293.70349,203.15825,38.776737,74.999969,165.54521,36.223236,0.12178956,0.14842455,21.240376,9.0133333,4.2579994,16.100271,6.7570534,3.1670728,3.885371,53.731102,21.810898,10.515291,5,0,0,3,13,45.975922,0,0,18.842079,210.66156,61.155785,13.566921,2.7218001,21.012543,33.919292,47.724434,25.385227,3.185575,69.408775,0,149.444,0,51.46759,11.09022,47.724434,33.326015,46.39777,6.37115,31.700256,141.14548,16.031063,78.85128,106.39,0.90072912,368.70346,488.77847,3.247,4.5368118,-215.53113,-1568.2069,75.160919,-8.6428404,8.6428404,-0.95459002,104.2384,29.043747,1.4604071,55.370586,0.048140876,-9.1408834,0.68331248,4.7780986,0.98501712,14.314508,53.910179,4.1865101,-215.68224,-1560.2521,32.065269,-8.86654,8.86654,-1.01666,0.58744538,7526.457,4.1346827,4.6585374,-195.53061,-1530.9132,41.804722,-8.6669502,8.6669502,-1.07579,637.78644,318.68643,319.10004,522.2276,115.55883,769.30902,769.66925,0.41360411,0.36024031,0.49967575,0.50032425,0.81881267,0.18118735,1.2062173,1.2067821,387.26865,1.266471,0.14824338,3.545392,2.2349815,1.3650606,347.625
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mol2904,OC1(C#C)CCC2C3CCC4CC5(OCCO5)CCC4(C)C3CCC21C,198,12,0.5,1,6,3.2685428,9.1085644,1489,57,0,60,72.642883,1.2107148,34,4,0.0625,0,64,0,5,0.078125,63,1,16.428637,15.164926,10.839581,9.6303759,0,358.522,26,0,0,23,0,0,0,0,3,0,0,30,18.208897,15.794683,12.359468,10.152361,0,0.43230852,5.9068904,160,1.4080353,1.8127902,-1.8127902,0.11661959,0.20740831,136.83344,46.96413,4.2653861,1.1085443,10.324173,0,0,60.909191,53.303848,25.854858,0,0,0,12.775052,0.93444026,0.43379563,0.036257882,0.06555973,0.56620437,0.029301848,329.23941,152.84296,12.775052,23.099226,199.49567,10.324173,1.814,-1.811,1.814,-1.811,0.11631753,0.2076201,0.93444026,0.43379563,0.036257882,0.06555973,0.56620437,0.029301848,329.23941,152.84296,12.775052,23.099226,199.49567,10.324173,0.11631753,0.2076201,18.055555,5.7600002,2.2936287,17.130699,5.453043,2.168016,3.5928628,65.556961,41.001038,10.070296,3,0,0,1,23,5.0075121,0,0,0,300.36993,0,13.566921,4.136508,25.385227,0,21.999775,58.883091,49.131367,0,0,0,169.81564,66.652031,10.01448,21.999775,25.385227,17.643185,17.030573,0,169.81564,73.340698,66.652031,38.689999,0.68377382,352.33862,524.32837,5.4640002,2.2757897,-189.7126,-1707.2394,-123.22359,-10.02431,10.02431,1.73072,102.4454,16.169119,-2.7371664,43.425156,0,-3.1405096,0.49442986,10.72426,0.10064809,31.632431,46.162323,2.175806,-190.27332,-1679.4307,-66.444862,-10.57231,10.57231,1.62747,0.45589021,5716.4375,3.9930506,2.0031922,-179.12021,-1682.0087,-110.9074,-10.34986,10.34986,1.6454,590.43036,457.02295,133.40739,543.75024,46.680096,829.03961,241.60078,323.61557,587.43884,0.77405059,0.22594942,0.92093885,0.079061136,1.4041277,0.40919438,391.91623,0.95379341,0.1571615,3.5471017,1.5681201,1.4061989,375.89062
mol3302,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1c(O)ccc2ccccc21)C,218.5,13,0.46153846,0.85714287,7,3.4559004,9.742981,2713,60,22,52,74.84745,1.4393741,20,6,0.10714286,23,56,3,7,0.125,30,0,17.357357,15.160254,10.24544,8.4760675,0,420.46799,32,0,0,27,0,0,0,2,3,0,0,36,22.241911,17.957455,15.558551,12.010003,0,0.36708876,6.1699252,176,1.3579564,2.3179712,-2.3179712,0.11544549,0.15459871,17.213238,103.20502,6.6995511,0,20.648346,12.949531,0,69.97583,134.80394,0,0,5.6825762,13.566921,15.535081,0.82916349,0.59849191,0.086900607,0.17083654,0.40150812,0.083935924,331.89758,239.56435,34.784576,68.382454,160.71568,33.597878,2.316,-2.319,2.316,-2.319,0.11571676,0.15437688,0.82916349,0.59849191,0.086900607,0.17083654,0.40150812,0.083935924,331.89758,239.56435,34.784576,68.382454,160.71568,33.597878,0.11571676,0.15437688,23.728395,10.318048,4.6399999,15.940975,6.8349695,3.043252,3.4048774,65.461861,26.122141,12.364802,4,0,0,2,20,19.249496,0,0,0,275.37003,56.664776,27.133842,6.2853999,28.509541,8.0155315,23.862217,25.385227,3.185575,19.971104,0,275.03711,0,46.839687,12.79606,23.862217,42.170757,28.509541,11.614578,18.659599,264.64777,8.0155315,33.326015,73.129997,0.72649664,400.28003,578.76105,5.434,2.9398532,-221.34615,-1839.1726,34.775719,-8.0961704,8.0961704,-0.80167001,137.7614,9.5070381,2.2247372,84.821838,0.18433316,-5.2839017,1.9745368,8.9519939,0.60637379,32.321667,82.597099,2.2874637,-221.71231,-1825.9474,8.6363802,-8.0415001,8.0415001,-0.78542,0.27723929,8299.4326,4.4428101,2.4477,-204.25801,-1806.9247,29.932949,-8.1732903,8.1732903,-0.79299998,677.29578,381.86639,295.42935,587.99707,89.298698,884.40259,685.10065,86.43705,199.30193,0.56381041,0.43618959,0.86815405,0.13184594,1.3057849,1.0115236,429.96411,1.0201278,0.047112565,4.244215,2.3484902,0.92122507,412.17188
mol2395,s1cccc1C(=O)C(=NNc1cccc(c1)C(F)(F)F)C#N,174,11,0.45454547,0.83333331,6,3.351512,8.61308,1152,30,11,30,60.393974,2.0131326,8,6,0.19354838,11,31,2,7,0.22580644,17,1,11.702765,7.5414519,6.7880793,3.7767091,0,323.298,22,0,0,14,0,3,0,3,1,0,1,23,16.164927,9.0436058,10.414034,5.4048314,0,0.4530769,5.523562,110,1.800586,1.7893023,-1.7893023,0.23331439,0.15938652,10.964937,27.800856,20.299505,28.379631,15.158071,0,9.0455017,28.694408,49.019615,14.230966,66.764793,0,13.566921,0,0.86697024,0.60676789,0.047783431,0.13302973,0.39323211,0.085246295,246.15471,172.2767,13.566921,37.770493,111.64851,24.203573,1.788,-1.791,1.788,-1.791,0.23322147,0.15912898,0.86697024,0.60676789,0.047783431,0.13302973,0.39323211,0.085246295,246.15471,172.2767,13.566921,37.770493,111.64851,24.203573,0.23322147,0.15912898,18.340265,8.203125,5.2631578,13.21552,5.8107553,3.6821289,3.4905524,38.647343,16.912657,7.859663,3,0,0,1,15,40.73045,0,0,9.4210396,203.8602,21.857622,0,4.2527838,0,26.332586,0,47.661102,28.406193,16.663008,7.7595162,121.67512,0,78.914772,7.6881199,23.862217,92.602699,7.7595162,21.145723,20.644976,121.67512,8.4443588,31.277687,65.25,0.90427887,283.9252,357.52023,3.2757599,4.5642223,-194.75046,-1083.1094,-48.529308,-9.2962599,9.2962599,-1.03746,50.328892,13.557487,2.9261022,28.228769,0.013974845,-3.7874177,0.0029728974,1.990373,0.7053811,6.5353146,25.302668,4.324616,-195.60332,-1081.7697,-55.38113,-9.5639,9.5639,-1.15596,0.63167286,5961.4727,4.2941308,4.1851025,-176.34236,-1043.6373,-49.068169,-9.5198402,9.5198402,-1.32493,522.57623,218.13707,304.43915,476.29184,46.284397,390.02908,545.25055,86.302086,155.22145,0.41742632,0.58257371,0.91143036,0.088569656,0.74635828,1.0433894,301.41309,1.2202803,0.070210814,3.6571116,1.6185776,0.9690367,264.9375
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mol1965,O=C(O)C(=Cc1ccccc1)Cc1ccccc1,157.5,10,0.5,1,5,3.0781927,8.0429192,647,22,12,32,40.697033,1.2717823,14,5,0.15151516,12,33,2,6,0.18181819,19,0,9.9134216,9.0579596,5.783555,5.3558245,0,238.286,18,0,0,16,0,0,0,0,2,0,0,19,12.794683,10.794683,8.7540197,7.5993195,0,0.52150291,5.2479277,86,1.7948213,1.2948904,-1.2948904,0.22206438,0.25308588,19.440624,46.919247,0,0,10.324173,14.708499,0,16.671984,122.54904,0,0,0,13.566921,7.7675405,0.81596547,0.63725638,0.084678024,0.18403451,0.36274365,0.099356495,205.58089,160.55548,21.334461,46.367134,91.39254,25.032671,1.296,-1.295,1.296,-1.295,0.22222222,0.25328186,0.81596547,0.63725638,0.084678024,0.18403451,0.36274365,0.099356495,205.58089,160.55548,21.334461,46.367134,91.39254,25.032671,0.22222222,0.25328186,14.409972,7.5555553,4.8979592,9.7397804,4.9769053,3.1650367,2.6929979,39.099102,16.262897,7.2964168,2,0,0,2,15,0,0,0,0,196.32756,14.708499,27.133842,3.39727,0,7.7454643,23.862217,25.385227,6.37115,22.05398,0,176.43184,17.643185,0,7.2200799,23.862217,0,25.385227,9.5567245,0,195.30025,25.388649,0,37.299999,0.68996435,251.94803,345.35986,4.0209999,4.5784354,-124.94064,-777.70532,-24.057421,-9.5643997,9.5643997,-0.083839998,50.126732,2.5388665,-0.69305527,33.181004,0.013344907,-4.8113832,0.27359694,3.0021732,0.1956802,11.117749,33.874058,4.4359822,-125.18604,-770.67084,-24.65852,-9.4221497,9.4221497,-0.18442,0.65000051,2387.9336,3.1656425,4.344902,-116.99263,-764.80316,-26.96767,-9.6875896,9.6875896,-0.16233,464.61572,253.91963,210.69609,381.38269,83.233017,329.07983,272.85144,43.223537,56.228401,0.54651535,0.45348462,0.82085621,0.17914379,0.7082839,0.58726263,277.02869,0.95895767,0.13163465,2.714947,1.8813611,0.98502314,248.48438
mol484,O=C(c1ccccc1)C(=O)c1ccc2ccccc2c1,87,11,0.45454547,0.83333331,6,3.1865485,8.3366203,830,31,16,32,39.921799,1.2475562,12,3,0.088235296,17,34,2,3,0.088235296,15,0,10.744699,9.9282036,6.384316,5.9760675,1,260.29199,20,0,0,18,0,0,0,0,2,0,0,22,13.949383,11.949383,9.7540197,8.5993195,0,0.49991596,5.4594316,104,1.55533,1.2639788,-1.2639788,0.18428054,0.22404349,4.4170794,51.184631,0,0,16.917038,0,0,16.671984,134.80394,0,0,0,27.133842,0,0.8245883,0.71122855,0.10804763,0.1754117,0.28877148,0.067364067,207.07764,178.60977,27.133842,44.05088,72.518753,16.917038,1.263,-1.263,1.263,-1.263,0.1844814,0.22406967,0.8245883,0.71122855,0.10804763,0.1754117,0.28877148,0.067364067,207.07764,178.60977,27.133842,44.05088,72.518753,16.917038,0.1844814,0.22406967,14.917356,6.8400002,3.4425001,9.5310955,4.2559366,2.1005864,2.028187,41.285515,15.034484,7.9561672,2,0,0,0,16,27.133842,0,0,0,198.53609,16.917038,0,3.9054,0,11.375222,0,0,54.095581,0,0,216.86414,0,0,7.9050999,47.724434,0,0,6.37115,5.1459289,211.71822,11.375222,0,34.139999,0.70909363,251.12852,367.07706,4.2350001,3.7360361,-134.80594,-843.508,13.79299,-9.0299797,9.0299797,-0.90832001,63.361542,4.1091046,3.052495,51.114037,0.036148399,-2.0610235,0.94392657,4.3293962,0.68032956,2.8289282,48.061543,3.7022462,-134.98541,-836.49713,10.19213,-8.8941402,8.8941402,-0.89758998,0.52071333,3540.562,3.6881256,3.4665864,-125.88947,-827.08972,6.4406199,-9.1210403,9.1210403,-0.94977999,484.20309,232.49698,251.70612,424.22418,59.978909,293.64368,317.90485,19.209148,24.261154,0.48016417,0.51983583,0.87612861,0.12387139,0.60644734,0.65655267,280.5293,1.0016046,0.072146773,3.7735326,1.3918123,1.0135766,259.875
mol4111,ClCN1N=C(OC1=S)c1oc2ccccc2c1,300,9,0.44444445,0.80000001,5,2.9515975,7.8620563,516,24,9,24,48.333866,2.0139112,7,2,0.07692308,10,26,2,2,0.07692308,14,0,10.16342,6.0938582,5.8487945,2.6547005,1,266.70801,17,0,0,11,1,0,0,2,2,0,1,19,11.828063,7.1293921,8.2751884,3.7996597,0,0.56150466,5.2479277,92,1.6039141,1.3378302,-1.3378302,0.17187914,0.33722284,2.2085397,44.783295,55.346561,8.458519,12.949531,0,0,24.509808,36.764713,29.581947,9.4210396,0,2.503756,2.503756,0.92159575,0.45969674,0.021863861,0.078404263,0.54030323,0.0565404,211.07442,105.28502,5.0075121,17.957043,123.74644,12.949531,1.337,-1.337,1.337,-1.337,0.17202693,0.33732235,0.92159575,0.45969674,0.021863861,0.078404263,0.54030323,0.0565404,211.07442,105.28502,5.0075121,17.957043,123.74644,12.949531,0.17202693,0.33732235,12.055402,4.9382715,2.2907231,9.6361113,3.8875747,1.7815237,2.2035942,32.911552,15.024449,6.7736969,2,0,0,0,8,40.80555,0,0,0,133.44368,49.799675,0,2.6798,0,10.587594,10.999887,18.75461,5.4488211,26.170353,0,95.625099,0,84.340675,6.8994002,20.507235,19.664799,0,5.4488211,7.4091749,88.215919,26.340412,84.340675,70.059998,0.90196407,229.03146,295.69693,3.5139999,4.3892655,-135.42624,-727.49365,71.824371,-9.0655899,9.0655899,-1.20759,33.270298,12.971214,4.5262456,20.293797,0.0045335321,-4.5672307,-0.92473543,1.7033961,0.08426924,-0.77790743,15.76755,4.9260693,-136.38312,-729.01947,4.7139902,-9.1072102,9.1072102,-1.22639,0.41980925,3506.3579,3.6258521,5.1707497,-122.37059,-706.23462,48.301849,-9.1528997,9.1528997,-1.46246,465.17819,269.09119,196.08701,434.43668,30.741512,359.7749,262.16833,73.004181,97.60659,0.57846904,0.42153096,0.93391454,0.066085458,0.77341312,0.56358689,251.59016,1.1707346,0.010586253,3.5785751,1.3614711,0.36819789,227.8125
mol3188,Sc1[nH0][nH0]c([nH0]1N=Cc1ccc(F)cc1)C(F)(F)F,211.5,10,0.5,1,5,3.1541259,8.1847162,744,26,11,25,51.367348,2.0546939,6,4,0.15384616,11,26,1,5,0.1923077,14,0,10.029104,5.3867512,5.3394179,2.3600423,1,290.24399,19,0,0,10,0,4,0,4,0,0,1,20,14.043606,6.3449349,8.876029,3.3299165,0,0.5023343,5.321928,98,1.8400055,1.5508436,-1.5508436,0.29284236,0.13250075,0,38.072845,16.801943,0,13.166624,11.190562,9.0455017,26.718348,24.509808,45.205067,45.146946,11.908636,0,0,0.81258214,0.63486439,0.049256809,0.18741788,0.36513561,0.13816108,196.45496,153.4888,11.908636,45.311325,88.277481,33.402691,1.55,-1.55,1.55,-1.55,0.29290321,0.13225806,0.81258214,0.63486439,0.049256809,0.18741788,0.36513561,0.13816108,196.45496,153.4888,11.908636,45.311325,88.277481,33.402691,0.29290321,0.13225806,15.39,6.1854935,3.9861591,11.730658,4.6377525,2.9504402,2.8633626,31.128757,16.951242,6.2952356,3,0,0,0,13,28.263119,0,0,0,182.82742,24.357187,0,2.9617,0,35.102585,17.214357,0,5.513495,63.463196,7.7595162,79.693756,0,59.840454,6.2433,0,111.60605,8.4525948,5.513495,9.1210184,70.572739,0,63.321468,81.870003,0.996665,241.76628,291.21518,3.5917599,5.6656165,-187.44055,-960.95123,-46.44743,-9.4315596,9.4315596,-1.46892,40.81424,6.398663,4.1658893,26.195807,0.12714377,-3.6715798,0.55379921,1.3765433,0.32264814,6.1622829,22.029917,5.6970873,-188.0627,-963.04449,-91.49015,-9.9557505,9.9557505,-1.57919,0.67867273,3633.8352,3.5383518,5.752018,-167.87148,-919.14642,-71.14415,-9.7377501,9.7377501,-1.76106,454.22382,149.79431,304.4295,396.00458,58.219246,232.1812,471.86572,154.63518,239.68451,0.32978085,0.67021912,0.87182695,0.12817304,0.51116031,1.0388397,252.00787,1.3489918,0.05583505,3.0215075,1.7082344,0.71396536,215.15625
mol2751,O=C1NC(C)=C(C(=O)OCC)C(N1)C,189.5,8,0.5,1,4,2.6468761,7.323895,297,20,0,28,46.018757,1.643527,14,6,0.21428572,0,28,3,6,0.21428572,25,0,8.509202,6.2844572,4.5128551,2.5731323,0,198.222,14,0,0,9,0,0,0,2,3,0,0,14,10.715178,6.5938582,6.5577493,2.8618073,0,0.59167278,4.8073549,66,2.5864203,1.5663831,-1.5663831,0.20476596,0.21149293,45.088024,33.101952,0,17.238026,0,14.708499,17.440542,56.243034,0,0,0,13.566921,13.566921,2.7775381,0.70963365,0.40309656,0.13994843,0.29036635,0.59690344,0.15041792,151.67104,86.154411,29.911381,62.060421,127.57704,32.14904,1.564,-1.566,1.564,-1.566,0.20524296,0.21136653,0.70963365,0.40309656,0.13994843,0.29036635,0.59690344,0.15041792,151.67104,86.154411,29.911381,62.060421,127.57704,32.14904,0.20524296,0.21136653,12.071428,5.1855955,2.994329,9.8804483,4.1733217,2.3787711,2.9453065,29.781101,20.456898,5.1413097,2,0,0,2,6,27.133842,0,0,11.365152,119.19192,41.352348,0,0.5248,36.0215,12.57542,38.844074,20.926258,0,5.9423227,0,0,0,123.84026,5.0462399,58.724319,0,36.0215,9.9242916,0,0,33.501678,99.978043,67.43,0.76370186,213.73146,259.55417,0.27700001,3.3082049,-117.97685,-662.84821,-109.21496,-9.4157495,9.4157495,-0.1116,30.343931,12.914026,-5.1370082,12.749358,0.10048234,-3.9750664,0.27608055,1.0608979,0.56316465,3.2430854,17.886366,3.0468729,-118.41449,-656.80322,-113.06342,-9.7081404,9.7081404,-0.29815,0.49381694,1373.6038,2.6324177,3.0997865,-107.9193,-647.36865,-125.39436,-9.2895803,9.2895803,-0.2802,396.42984,258.35654,138.0733,289.84979,106.58004,404.06961,216.22281,120.28322,187.8468,0.65170807,0.34829193,0.73115027,0.2688497,1.0192714,0.54542518,222.1552,1.034933,0.19972628,2.1991663,1.6760309,0.98282385,191.53125
mol8,O=C(OC)[nH0]1[nH0]c(C)cc1,32.5,6,0.5,1,3,2.3319473,6.3110805,120,10,5,18,31.548876,1.7527152,8,4,0.22222222,5,18,1,4,0.22222222,12,0,5.8656244,4.1547008,2.8439176,1.1220084,0,140.142,10,0,0,6,0,0,0,2,2,0,0,10,7.5604777,4.5689139,4.736382,1.4855986,0,0.72192812,4.321928,46,2.3300586,0.92756629,-0.92756629,0.4176544,0.32314461,54.53973,28.026482,0,0,0,0,19.199511,31.002581,0,0,9.4210396,13.566921,2.503756,0,0.77713776,0.35697138,0.10154603,0.22286227,0.64302862,0.12131624,122.98983,56.494297,16.070677,35.270187,101.76572,19.199511,0.92699999,-0.92799997,0.92699999,-0.92799997,0.41747573,0.32327586,0.77713776,0.35697138,0.10154603,0.22286227,0.64302862,0.12131624,122.98983,56.494297,16.070677,35.270187,101.76572,19.199511,0.41747573,0.32327586,8.1000004,3.4082839,1.9911112,5.697825,2.2910638,1.2890133,1.305408,19.698343,13.599656,3.6829855,2,0,0,0,4,22.987961,0,0,0,101.17488,28.402819,0,0.80602002,0,25.756214,10.999887,0,2.7567475,35.383869,0,34.85754,0,57.188232,3.4767001,34.862103,18.439579,0,2.7567475,0,34.85754,7.3166366,68.709885,44.119999,0.7826699,158.26003,179.05632,0.70999998,0.67930037,-83.731621,-368.60028,-7.3491402,-10.02875,10.02875,-0.04786,14.140152,4.8759155,-0.13104346,8.187561,0.00012906523,-2.3311033,0.5617162,0.83024782,0.78831542,-0.31541729,8.3186045,0.30374166,-84.060715,-369.31448,-43.015289,-10.02927,10.02927,-0.071029998,0.23842317,756.5108,2.3233969,0.41135263,-75.668877,-357.25024,-36.660049,-9.8552303,9.8552303,-0.33465999,337.74954,245.65567,92.09388,286.78741,50.962143,227.72281,85.46312,153.5618,142.25969,0.72733086,0.27266914,0.84911263,0.15088737,0.6742357,0.25303695,166.62454,1.025273,0.025260894,2.6331077,1.3347625,0.41849762,136.6875
mol3793,s1c2ccccc2[nH0]c1C(=NNc1cccc2ccccc12)C#N,254.5,12,0.5,1,6,3.4050772,8.8660669,1411,37,19,36,54.387127,1.5107535,12,4,0.1025641,21,39,1,5,0.12820514,16,1,13.417238,10.350853,8.2414961,5.6487174,0,328.39899,24,0,0,19,0,0,0,4,0,0,1,27,16.35516,12.526733,11.847668,8.1910715,0,0.44886449,5.7548876,128,1.3058519,1.479506,-1.479506,0.12697902,0.17353348,8.9080906,62.294411,20.299505,35.079182,0,0,0,30.902948,110.29414,0,31.038883,0,5.6825762,0,0.98133796,0.58429784,0.018662008,0.018662008,0.41570213,0,298.81717,177.91855,5.6825762,5.6825762,126.58119,0,1.479,-1.48,1.479,-1.48,0.12711291,0.17364866,0.98133796,0.58429784,0.018662008,0.018662008,0.41570213,0,298.81717,177.91855,5.6825762,5.6825762,126.58119,0,0.12711291,0.17364866,17.415638,8.1314831,3.9077277,11.848846,5.4310379,2.5753858,2.6813138,48.741516,18.038485,9.7583551,3,0,0,1,16,32.846104,0,0,9.4210396,222.55525,28.774267,0,4.7892842,0,37.430504,0,47.661102,0.92957383,16.663008,0,202.11089,0,34.034435,9.9340696,0,64.507896,0,17.531321,28.680832,194.07503,2.7567475,31.277687,61.07,0.75840062,304.49973,433.0152,4.7329998,3.5503118,-156.80603,-1057.5985,183.7285,-8.4041405,8.4041405,-1.1523499,75.541031,13.586941,2.3150482,52.364006,0.00037795605,-2.9275875,-0.41979909,6.2324047,0.44380486,3.7770991,50.048958,3.0216084,-158.3745,-1058.9027,157.75648,-8.5067997,8.5067997,-1.26062,0.62342054,6463.7002,4.436492,2.791996,-141.65871,-1027.7998,180.59303,-8.5762997,8.5762997,-1.4339401,578.98016,307.05811,271.92206,568.24304,10.737104,454.13892,402.44464,35.13604,51.694283,0.53034306,0.46965694,0.98145515,0.018544856,0.78437734,0.69509232,336.24081,1.0242463,1.2238468e-05,4.7359447,1.7683932,0.016568003,320.625
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mol2921,S=C1SC(N=Nc2ccccc2C(=O)O)C(=O)N1c1ccccc1,198.5,12,0.5,1,6,3.4155869,8.8674898,1412,37,12,35,65.96138,1.8846109,11,5,0.13513513,12,37,4,6,0.16216215,21,0,13.828343,8.7735023,8.1930418,4.2767091,0,357.414,24,0,0,16,0,0,0,3,3,0,2,26,17.104084,10.405413,11.575387,6.1329932,0,0.43739632,5.7004399,124,1.5385065,1.9933649,-1.9933649,0.14716507,0.16426399,17.351225,51.561951,31.384512,0,15.446195,27.65803,0,49.019615,81.035141,0,18.842079,0,27.133842,7.7675405,0.76159662,0.56173027,0.10666677,0.23840335,0.43826973,0.13173658,249.19452,183.79822,34.901382,78.005608,143.40192,43.104225,1.994,-1.995,1.994,-1.995,0.14694083,0.16390978,0.77725077,0.56173027,0.10666677,0.22274926,0.43826973,0.11608248,254.31654,183.79822,34.901382,72.883583,143.40192,37.982204,0.14694083,0.16390978,18.781065,8.5895061,4.4114585,14.8009,6.6942616,3.410619,4.1283789,47.000725,20.661278,9.491272,6,0,0,2,12,63.79351,0,0,0,172.92122,51.708809,27.133842,3.4035001,3.1243138,13.004248,26.209345,25.385227,27.047791,33.326015,0,158.78867,0,82.925064,9.5824299,47.724434,33.326015,28.509541,5.5327024,5.513495,158.78867,13.004248,77.411568,114.42,0.85633361,327.20013,417.37704,3.5120001,5.1067963,-180.71518,-1190.7892,37.451172,-9.0825396,9.0825396,-1.2817,79.751038,7.3456273,1.1986357,45.061539,0.12489351,-6.2357011,0.77882183,4.2666807,0.31422263,22.173471,43.862904,4.9032969,-184.03404,-1192.3026,-0.06803,-9.35285,9.35285,-1.29116,0.7348296,6114.1348,4.1360116,4.8504291,-164.854,-1157.0795,28.89916,-9.2133503,9.2133503,-1.80978,578.04718,312.20483,265.84238,461.01486,117.03234,622.53644,530.35553,46.362465,92.180916,0.54010266,0.45989734,0.7975384,0.20246157,1.0769647,0.91749519,337.49957,1.1783081,0.087613627,4.2386847,1.464821,1.2546337,303.32812
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mol2200,Brc1ccc(NC(=O)C(=O)C)cc1,166,8,0.5,1,4,2.7945561,7.0638723,268,15,6,21,37.709339,1.7956829,8,4,0.19047619,6,21,2,4,0.19047619,13,0,8.589859,5.309401,4.461596,2.5713673,1,242.07199,13,0,1,9,0,0,0,1,2,0,0,13,9.8449354,6.1378284,6.0922241,3.5436769,0,0.6193822,4.7004399,60,2.2453587,1.0875697,-1.0875697,0.26800874,0.2940352,40.495594,17.061544,0,8.6190128,8.458519,12.949531,0,49.019615,43.624847,0,0,0,27.133842,0.13689101,0.76540279,0.57790625,0.1314256,0.23459722,0.42209375,0.10317162,158.82062,119.9152,27.270733,48.678783,87.584206,21.408051,1.087,-1.087,1.087,-1.087,0.26770929,0.29438823,0.76540279,0.57790625,0.1314256,0.23459722,0.42209375,0.10317162,158.82062,119.9152,27.270733,48.678783,87.584206,21.408051,0.26770929,0.29438823,11.076923,5.0242214,3.7037036,9.53409,4.2658162,3.1084135,3.1285138,26.928345,12.611656,5.3912659,2,0,0,1,7,27.133842,0,0,5.6825762,138.51949,28.107601,0,2.0499001,0,28.957146,47.724434,0,0,0,0,73.627838,0,82.036858,5.4176698,47.724434,0,0,0,23.822603,70.572739,10.946395,79.280106,46.169998,0.9691028,207.4994,249.78981,1.55,1.9342963,-106.80824,-499.78662,-37.706032,-9.0331802,9.0331802,-0.71104002,28.493559,3.7674279,-0.58020234,21.917747,0.00023000511,-1.5803002,0.49039167,1.4906654,0.29237163,0.827097,22.49795,1.8973205,-106.77605,-497.57599,-36.59837,-9.0334501,9.0334501,-0.67106003,0.22341332,2934.6206,3.4817991,1.517463,-99.40123,-488.57358,-40.715309,-9.0565004,9.0565004,-0.68458998,398.42526,195.05798,203.36728,320.55035,77.874916,212.02803,221.06023,8.3092928,9.0322018,0.48957235,0.51042765,0.80454326,0.19545677,0.53216511,0.5548349,214.10497,1.2722845,0.0083780158,3.0286791,1.2861525,0.27721956,190.26562
mol1100,O=C1CCC2(CC1C(=O)O)Cc1cc(OC)ccc1C2=O,120,10,0.5,1,5,3.0586994,8.5027761,862,38,6,37,53.140133,1.4362198,16,4,0.1025641,6,39,3,4,0.1025641,30,0,11.718035,9.6378279,6.9397511,5.4913993,0,288.29898,21,0,0,16,0,0,0,0,5,0,0,23,15.198306,10.491199,9.9651632,6.5404067,0,0.48250595,5.523562,116,1.769147,1.7407264,-1.7407264,0.15507722,0.19986096,74.295982,34.050835,8.458519,8.458519,10.324173,14.708499,0,65.077194,0,0,0,0,40.700764,10.271297,0.71463889,0.435709,0.19137551,0.28536111,0.564291,0.093985617,190.34105,116.04925,50.972057,76.00473,150.29652,25.032671,1.7410001,-1.7410001,1.7410001,-1.7410001,0.15508328,0.19988513,0.71463889,0.435709,0.19137551,0.28536111,0.564291,0.093985617,190.34105,116.04925,50.972057,76.00473,150.29652,25.032671,0.15508328,0.19988513,15.879017,5.8938775,2.6988754,12.257514,4.4862676,2.0322335,2.6185944,42.838688,22.281313,7.5218163,4,0,0,2,12,27.133842,0,0,0,152.94351,42.587814,27.133842,1.8741699,10.999887,19.120686,47.724434,25.385227,34.644161,54.252274,0,52.929554,56.605217,5.2434282,7.3445301,71.586647,10.999887,29.796022,11.614578,0,128.40317,19.120686,35.383869,80.669998,0.78323042,266.34579,368.08963,0.94499999,7.5155292,-167.86674,-1091.7705,-174.95828,-9.5599203,9.5599203,-0.63815999,64.315399,17.537476,-6.9305291,37.501606,0.049816888,-4.7858181,0.41493371,4.8590555,5.7335253,3.9525135,44.432137,7.2659917,-168.36555,-1078.1667,-163.33427,-9.4368401,9.4368401,-0.76771998,1.0768186,4069.9309,3.757266,7.4587302,-156.5937,-1074.2501,-183.43031,-9.62819,9.62819,-0.70714998,488.3942,313.56863,174.82556,347.7717,140.6225,545.92297,304.37131,138.74306,241.55167,0.64204001,0.35795996,0.71207172,0.28792825,1.1177917,0.62320828,286.84338,1.0864474,0.084901921,3.5847943,1.2539114,1.044535,265.35938
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mol4016,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1ccc(C)cc1,282,14,0.5,1,7,3.4946849,9.3273373,2018,49,12,46,74.031647,1.6093836,18,6,0.12244898,12,49,5,7,0.14285715,32,0,15.35429,12.196153,8.699564,5.9373927,0,374.39999,28,0,0,21,0,0,0,4,3,0,0,31,19.836134,14.137464,13.469234,8.2684212,0,0.39893496,5.9541965,152,1.4370837,2.3801723,-2.3801723,0.11549889,0.15055378,57.739098,57.963623,15.318564,8.6190128,10.324173,25.899061,0,72.258308,63.483059,0,9.4210396,3.8753545,27.270733,7.7675405,0.79125142,0.51140815,0.10811156,0.20874855,0.48859185,0.10063699,284.8027,184.07603,38.913628,75.136864,175.86353,36.223236,2.3789999,-2.378,2.3789999,-2.378,0.11559479,0.15054668,0.79125142,0.51140815,0.10811156,0.20874855,0.48859185,0.10063699,284.8027,184.07603,38.913628,75.136864,175.86353,36.223236,0.11559479,0.15054668,21.240376,9.0133333,4.2579994,14.708885,6.1494427,2.8743706,3.2304089,55.768272,24.893726,10.403168,4,0,0,3,15,36.554882,0,0,15.103616,218.90953,54.456234,13.566921,2.7223201,21.012543,31.285065,47.724434,25.385227,6.37115,55.931343,0,163.60326,0,38.839512,10.78632,47.724434,16.663008,46.39777,12.7423,28.767673,158.35983,13.274315,66.223206,94.029999,0.75772953,359.93958,494.1077,2.4619999,7.0279908,-204.78506,-1540.4727,31.447929,-8.16117,8.16117,-0.92947,104.75003,29.189363,-0.33508235,55.817986,0.033816554,-8.7383175,0.56158704,4.8579865,0.88897252,14.289288,56.153069,6.426476,-205.21144,-1530.3622,0.70376003,-8.3270102,8.3270102,-0.97750002,0.96859115,6740.4224,4.2430258,7.1360807,-186.18292,-1507.6681,-5.2248602,-8.0644999,8.0644999,-0.97678,625.49957,370.72476,254.77484,510.58505,114.91454,881.95422,605.85455,115.94992,276.09964,0.59268582,0.40731415,0.81628358,0.1837164,1.4099996,0.96859306,381.07147,1.0628343,0.10327698,4.0196533,2.2638669,1.2917855,352.26562
mol1606,O=C(Oc1ccc(OC)cc1)Nc1ccc(cc1)CCCC,143,16,0.5,1,8,3.6737587,8.5635443,1312,28,12,43,61.27718,1.4250507,21,10,0.22727273,12,44,1,10,0.22727273,31,0,12.964868,11.240123,7.4281397,5.7033944,0,299.37,22,0,0,18,0,0,0,1,3,0,0,23,15.786246,12.664926,10.70704,7.3813415,0,0.4530769,5.523562,104,1.5925431,1.6977592,-1.6977592,0.21797548,0.20492326,70.085686,63.836285,0,8.6190128,0,0,19.199511,93.140587,51.958797,0,0,13.566921,2.503756,2.6406472,0.8835488,0.50317955,0.057475824,0.11645122,0.49682045,0.058975395,287.64038,163.81071,18.711325,37.910835,161.74049,19.199511,1.696,-1.699,1.696,-1.699,0.21816038,0.20482637,0.8835488,0.50317955,0.057475824,0.11645122,0.49682045,0.058975395,287.64038,163.81071,18.711325,37.910835,161.74049,19.199511,0.21816038,0.20482637,18.340265,9.9881096,6.5743942,13.94722,7.4889426,4.8789635,4.7477241,49.188652,28.407347,8.8193874,1,0,0,1,14,13.566921,0,0,5.6825762,241.16885,47.823612,0,4.6486702,21.999775,25.327387,0,0,3.185575,54.252274,0,141.14548,37.736813,70.431831,8.7694702,23.862217,21.999775,0,13.672431,20.767498,197.75069,7.3166366,68.709885,47.560001,0.69749463,325.55121,429.20761,4.75,1.912867,-163.11639,-1062.5045,-77.635269,-8.7517004,8.7517004,0.11367,59.011929,16.58506,-6.0520983,39.125359,0.058459714,-1.8854394,0.28002682,4.167726,1.3617536,-1.2047004,45.177456,1.9967688,-163.57178,-1056.8588,-77.687218,-8.7468004,8.7468004,-0.069760002,0.38718373,7550.311,5.0220184,1.9561728,-151.74876,-1044.2177,-83.291061,-8.7130499,8.7130499,0.096519999,611.21893,413.15314,198.0658,562.36554,48.853367,700.7077,336.51379,215.08734,364.19394,0.67594951,0.32405049,0.92007226,0.079927772,1.1464103,0.55056179,352.25858,0.97609043,0.026741425,5.424541,1.5609884,0.88706458,306.70312
mol548,BrCC(=O)c1cccc(c1)C(=O)CBr,91,8,0.5,1,4,2.7419138,7.3118234,311,19,6,22,36.888214,1.6767371,8,4,0.18181819,6,22,2,4,0.18181819,14,0,10.468033,5.7236147,6.2141824,3.0284741,1,319.97998,14,0,2,10,0,0,0,0,2,0,0,14,10.552042,6.5520415,6.6850705,4.1161566,0,0.59167278,4.8073549,64,2.454025,0.95258528,-0.95258528,0.18212251,0.30566949,21.478622,34.551506,0,16.917038,0,0,0,12.254904,124.01441,0,0,0,27.133842,0,0.88519651,0.69136,0.11480349,0.11480349,0.30864003,0,209.21648,163.40315,27.133842,27.133842,72.947166,0,0.949,-0.95099998,0.949,-0.95099998,0.18229716,0.30599368,0.88519651,0.69136,0.11480349,0.11480349,0.30864003,0,209.21648,163.40315,27.133842,27.133842,72.947166,0,0.18229716,0.30599368,12.071428,5.7777777,3.2727273,12.564275,6.0331249,3.4257953,5.4144168,30.638344,13.241656,6.2495098,2,0,0,0,10,27.133842,0,0,0,186.60509,16.917038,0,2.8418,0,11.375222,0,37.475868,54.095581,0,0,70.572739,0,91.908188,6.2691002,47.724434,0,0,6.37115,0,70.572739,48.851093,91.908188,34.139999,1.115226,236.35033,286.9194,2.9170001,1.6193026,-118.70163,-569.20172,-34.858971,-10.47027,10.47027,-1.02723,38.826721,5.8856335,0.63280237,27.232765,0.012828486,-3.6109207,1.1022382,2.2070496,0.22651501,2.3862071,26.599962,1.6066939,-118.41109,-565.06561,-37.186958,-10.26077,10.26077,-1.09109,0.48586023,3784.8801,3.4392571,1.7807552,-112.82862,-563.35089,-36.513882,-10.46223,10.46223,-1.28299,431.73096,148.84534,282.88562,380.92847,50.802494,141.25423,269.02423,134.0403,127.77001,0.34476408,0.65523589,0.88232833,0.11767165,0.32718113,0.62312937,247.36453,1.4502316,0.050064698,2.3071537,1.8522414,0.51622891,220.64062
mol1161,OC1C2CCC1C1OC2C=C1,122,4,0.25,0.33333334,3,1.8606181,6.6571555,124,17,0,23,30.49305,1.3257848,12,1,0.039999999,0,25,1,1,0.039999999,24,0,6.3111272,5.4556656,4.3794332,3.6498299,0,152.19299,11,0,0,9,0,0,0,0,2,0,0,13,7.4222851,5.7151785,5.3601732,3.9663265,0,0.75070029,4.7004399,66,1.9709991,0.95874995,-0.95874995,0.21882991,0.40787023,25.592316,36.041718,0,0,10.324173,0,0,17.402626,24.509808,0,0,0,0,10.271297,0.83409739,0.42035538,0.082738332,0.1659026,0.57964462,0.08316426,103.54646,52.183731,10.271297,20.595469,71.958206,10.324173,0.958,-0.95999998,0.958,-0.95999998,0.21920668,0.40729168,0.83409739,0.42035538,0.082738332,0.1659026,0.57964462,0.08316426,103.54646,52.183731,10.271297,20.595469,71.958206,10.324173,0.21920668,0.40729168,6.5088758,2.0250001,0.71111113,6.0288639,1.860038,0.64833337,1.019447,25.445517,15.034484,4.0559874,2,0,0,1,9,2.503756,0,0,0,93.026619,0,13.566921,0.71069998,25.385227,0,30.405836,0,8.8215923,0,0,35.286369,37.736813,0,4.0021801,10.999887,25.385227,8.8215923,19.405949,0,73.023178,0,0,29.459999,0.74113107,124.14194,205.35234,0.92299998,3.2879694,-84.424377,-427.03754,193.51988,-7.0009298,7.0009298,-0.99974,449.91583,374.60767,0.11130255,45.153843,0.099024691,-1.9273375,-0.44817877,19.948532,0.20228784,10.932165,44.967094,1.6867753,-85.016518,-451.00958,35.886559,-7.0921898,7.0921898,-0.23598,0.36587933,562.06927,1.9217532,1.5474628,-79.46637,-450.04993,70.603203,-7.2247701,7.2247701,-0.72008002,322.85629,245.1185,77.737808,281.78314,41.07317,234.82352,74.628296,167.38068,160.19522,0.75921851,0.24078146,0.87278187,0.12721811,0.72733134,0.2311502,166.43333,1.0105147,0.32004806,1.7983412,1.1998888,1.0173718,150.60938
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mol168,O(CC)C(OCC)CN=Cc1cccc(c1)C=NCC(OCC)OCC,61,16,0.5,1,8,3.8463507,9.0733986,2155,31,6,58,83.324333,1.4366264,32,18,0.31034482,6,58,2,20,0.34482759,50,0,16.388863,13.861443,9.2900038,6.0436411,0,364.48599,26,0,0,20,0,0,0,2,4,0,0,26,19.037323,14.794683,12.727407,7.0944133,0,0.39124358,5.7004399,112,2.20491,2.3615413,-2.3615413,0.075483769,0.14808431,144.48163,111.69237,0,22.309816,0,0,0,91.662697,36.764713,0,0,0,11.365152,10.015024,0.95008028,0.34977958,0.049919695,0.049919695,0.65022045,0,406.91122,149.80759,21.380177,21.380177,278.48383,0,2.3610001,-2.362,2.3610001,-2.362,0.075391784,0.14817952,0.95008028,0.34977958,0.049919695,0.049919695,0.65022045,0,406.91122,149.80759,21.380177,21.380177,278.48383,0,0.075391784,0.14817952,24.038462,16,11.460208,20.318945,13.428348,9.5693636,10.494226,61.945377,45.286625,10.538256,6,0,0,0,20,21.380177,0,0,0,384.13379,0,0,3.3225999,0,0,95.48127,120.58419,6.37115,33.57106,0,70.572739,0,133.30406,10.5444,43.99955,33.57106,0,23.424154,0,70.572739,120.58419,167.73277,61.639999,0.68457353,428.29141,532.4278,3.3310001,2.1336873,-203.67726,-1469.7534,-139.95811,-9.4147596,9.4147596,-0.38099,55.429173,8.3518286,0.86382478,41.414814,0.0015663441,-1.3036801,1.2533994,2.7488496,0.6103738,1.6587154,40.550991,1.8568624,-204.40695,-1459.3413,-126.64673,-9.47369,9.47369,-0.52329999,0.58416098,12963.085,5.9636722,1.9631141,-189.1349,-1446.9408,-124.24406,-9.3982096,9.3982096,-0.52348,775.34222,582.85059,192.49164,749.65656,25.685635,1376.1102,454.66525,390.35892,921.44495,0.7517333,0.24826668,0.96687186,0.033128127,1.7748424,0.58640593,460.194,0.93604201,0.020328064,6.1937723,1.9276763,0.8830865,389.39062
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mol2052,O=C1CC2CC(OCCC)CCC2(C)C2CCC3(C)C(CCC3OCCC)C12,161,16,0.5,1,8,3.5118854,9.3084841,1971,55,0,70,81.721184,1.1674455,42,10,0.1369863,0,73,1,10,0.1369863,72,0,18.674128,17.449383,12.195533,10.942654,0,390.608,28,0,0,25,0,0,0,0,3,0,0,31,19.940947,17.526733,13.435854,11.042007,0,0.39893496,5.9541965,156,1.5114371,1.7187865,-1.7187865,0.079856254,0.21908027,192.15779,35.402172,8.458519,0,0,0,0,78.311821,74.990707,0,0,0,13.566921,5.0075121,0.95446277,0.42137504,0.045537241,0.045537241,0.57862496,0,389.32101,171.87697,18.574432,18.574432,236.01849,0,1.717,-1.7180001,1.717,-1.7180001,0.079790331,0.21944121,0.95446277,0.42137504,0.045537241,0.045537241,0.57862496,0,389.32101,171.87697,18.574432,18.574432,236.01849,0,0.079790331,0.21944121,21.240376,8.2625618,3.5496745,20.548443,7.9832878,3.4266126,5.8587189,74.411308,50.704693,11.332672,3,0,0,0,24,18.574432,0,0,0,345.58688,8.458519,0,5.7985001,0,5.6876111,58.79929,41.852516,17.643185,0,0,0,188.68405,133.30406,11.2179,45.861992,0,17.643185,12.937299,0,188.68405,47.540127,133.30406,35.529999,0.66032076,407.89545,591.54279,5.7849998,0.99242431,-205.68852,-1924.1404,-185.86137,-9.9118404,9.9118404,0.99694002,104.01394,26.220026,-1.246814,50.957012,0.003799564,0.16865268,0.5096488,10.121155,2.2217476,16.202303,52.203827,0.85524035,-206.37862,-1894.2008,-116.38615,-10.41602,10.41602,0.73948997,0.1463289,8197.1084,4.5809946,0.92624724,-194.83267,-1900.4534,-166.18945,-10.10753,10.10753,0.90796,686.75635,550.26013,136.49622,659.06348,27.692865,944.79663,234.5005,413.76392,710.29614,0.80124503,0.19875494,0.95967585,0.040324148,1.3757378,0.341461,456.38293,0.9305383,0.085711621,4.5789533,1.6385621,1.3405595,419.76562
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mol1823,OC1CCC2(C)C(CCC3C4CCC(O)(CCc5ccccc5)C4(C)CCC32)C1,152,15,0.46666667,0.875,8,3.5376384,9.4097576,2168,59,6,69,78.229103,1.1337551,40,7,0.09589041,6,73,0,7,0.09589041,67,0,18.446104,17.551678,12.300686,11.818881,0,396.61499,29,0,0,27,0,0,0,0,2,0,0,33,20.277811,18.277811,13.856739,12.779388,0,0.39679351,6.044394,170,1.3125418,1.8014228,-1.8014228,0.11667597,0.21748178,136.49236,30.497244,0,0,20.648346,0,0,97.922989,98.769875,0,0,0,0,15.535081,0.90951109,0.53074783,0.038850728,0.090488903,0.4692522,0.051638179,363.68246,212.22794,15.535081,36.183426,187.63794,20.648346,1.8049999,-1.802,1.8049999,-1.802,0.11634349,0.21753608,0.90951109,0.53074783,0.038850728,0.090488903,0.4692522,0.051638179,363.68246,212.22794,15.535081,36.183426,187.63794,20.648346,0.11634349,0.21753608,20.877869,7.5488167,3.2770083,19.200184,6.9206486,2.9974442,4.5819902,75.795723,43.728279,11.780087,2,0,0,2,27,0,0,0,0,331.25403,0,27.133842,5.75387,50.770454,0,6.4686494,0,20.82876,18.868406,0,88.215919,188.68405,66.652031,11.74466,0,50.770454,17.643185,9.6542244,0,295.76837,0,66.652031,40.459999,0.65736264,399.86588,603.34277,6.618,2.1441338,-201.71121,-1909.0582,-135.64198,-9.3338699,9.3338699,0.49272001,112.39983,19.765558,-1.1339606,61.249714,0.012434021,-2.1271968,0.39733034,12.344171,1.5666149,18.630615,62.383675,2.4291117,-202.24156,-1874.9216,-62.038479,-9.3275995,9.3275995,0.18649,0.51666218,9508.9873,4.8964639,2.2113807,-191.03857,-1879.385,-115.81259,-9.4619198,9.4619198,0.33739001,668.66968,481.6611,187.00861,598.26898,70.400742,869.39825,336.9895,294.6525,532.40875,0.72032738,0.27967262,0.89471525,0.10528478,1.3001909,0.50397009,445.80069,0.92897671,0.068424866,4.5222931,1.6187201,1.1829481,426.9375
mol2657,Clc1cccc(Cl)c1C=C(C#N)c1[nH0]c2ccccc2[nH0]1C,185.5,10,0.5,1,5,3.1340578,8.6425438,1023,36,15,33,52.169502,1.580894,11,4,0.11428571,16,35,1,5,0.14285715,17,1,13.22823,9.6188021,7.3478584,4.6487174,0,328.202,22,0,0,17,2,0,0,3,0,0,0,24,15.68987,11.405413,10.613392,6.6910715,0,0.46637034,5.5849624,116,1.6647333,1.2743471,-1.2743471,0.11923274,0.25593841,47.282879,49.730728,20.299505,11.190562,0,0,0,61.274521,95.928604,0,17.742489,5.6825762,0,0,0.98161763,0.58430791,0.018382369,0.018382369,0.41569212,0,303.44928,180.62819,5.6825762,5.6825762,128.50368,0,1.278,-1.276,1.278,-1.276,0.11893584,0.25548589,0.98161763,0.58430791,0.018382369,0.018382369,0.41569212,0,303.44928,180.62819,5.6825762,5.6825762,128.50368,0,0.11893584,0.25548589,16.84375,7.2664361,3.4404707,12.812651,5.4498329,2.5539882,3.1739457,44.914722,16.825277,9.0037155,2,0,0,0,16,23.425066,0,0,0,253.28738,24.589664,0,5.3560839,0,18.684622,0,47.661102,5.513495,0,0,137.97736,17.643185,111.19447,9.1620998,0,49.743977,0,22.115242,14.475062,123.50229,17.643185,111.19447,41.610001,0.80746537,309.13187,406.4595,4.902,2.7692678,-160.13983,-1024.4276,137.70651,-8.9627705,8.9627705,-0.67066002,57.342873,4.5701184,0.69380277,38.880123,0.030658567,-1.4383709,0.30752897,3.8949172,0.15353785,9.6595268,38.186321,3.0126836,-158.57686,-1015.8577,105.57996,-8.8938398,8.8938398,-0.82783002,0.32250547,4555.6538,3.7256732,2.700027,-143.14592,-998.50531,114.3415,-8.9484997,8.9484997,-0.81646001,542.92194,250.72026,292.20169,531.10522,11.816755,320.42047,372.84937,41.481453,52.42889,0.46179795,0.53820205,0.97823489,0.021765107,0.59017777,0.68674582,322.57953,1.1050572,0.044926334,3.8033597,1.5756594,0.80615377,297
mol1335,O=C(OCC)C(C)C(=O)CC(O)CC1CC=C(C)C1(C)C,131.89999,12,0.5,1,6,3.3519695,8.4718866,1025,31,0,49,63.027977,1.2862853,28,14,0.2857143,0,49,3,14,0.2857143,46,0,13.809787,12.137828,7.7431989,6.5839524,1,296.40698,21,0,0,17,0,0,0,0,4,0,0,21,16.206743,12.499636,9.6956129,7.0553141,0,0.45371634,5.3923173,102,2.4484291,1.7550536,-1.7550536,0.15510117,0.22299026,106.80519,36.917767,8.458519,0,10.324173,14.708499,0,73.64566,51.958797,0,0,0,27.133842,10.271297,0.81648016,0.4791247,0.10994276,0.18351986,0.52087533,0.073577084,277.78595,163.0096,37.40514,62.437809,177.21414,25.032671,1.753,-1.756,1.753,-1.756,0.15516257,0.22266515,0.81648016,0.4791247,0.10994276,0.18351986,0.52087533,0.073577084,277.78595,163.0096,37.40514,62.437809,177.21414,25.032671,0.15516257,0.22266515,19.047619,8.0222225,5,16.730339,6.9980006,4.3386893,5.5751872,51.798203,34.441795,8.2987232,3,0,0,1,15,27.133842,0,0,0,247.41884,25.670774,13.566921,2.8882,25.385227,13.433075,65.19297,20.926258,8.8215923,3.185575,0,17.643185,56.605217,166.63008,8.1689796,58.724319,25.385227,8.8215923,9.6542244,0,74.248398,34.359333,166.63008,63.599998,0.6878221,340.22375,430.93555,1.895,1.1378567,-166.75723,-1199.4932,-198.04813,-9.2253199,9.2253199,0.3497,40.06797,11.542679,-4.1103091,24.356659,0.031354189,-1.1096081,0.10227608,4.5328326,1.4813281,-0.49783149,28.466969,0.83536577,-167.39418,-1183.9485,-167.94995,-9.6576796,9.6576796,0.41191,0.54002905,4952.2803,4.0875058,1.4419768,-157.07646,-1183.7043,-193.24573,-9.3413801,9.3413801,0.13422,587.53326,412.65744,174.87582,510.47415,77.059128,723.38849,307.08194,237.78162,416.30655,0.70235586,0.29764414,0.86884296,0.13115704,1.2312299,0.52266312,360.81561,0.93929726,0.090935394,3.9271648,1.7280637,1.1842561,315.5625
mol207,O=C1C=C(C=Cc2ccccc2)CCC1,66,9,0.44444445,0.80000001,5,3.0020404,7.4711604,412,17,6,29,34.275513,1.1819142,14,2,0.06666667,6,30,3,3,0.1,21,0,8.6483707,8.2401228,5.3099484,5.1058245,0,198.265,15,0,0,14,0,0,0,0,1,0,0,16,10.510225,9.5102253,7.3433366,6.7659864,0,0.59002918,5,72,1.64475,0.85257763,-0.85257763,0.18339729,0.34327951,34.293629,34.123089,0,8.458519,0,0,0,34.074608,85.784325,0,0,0,13.566921,0,0.9354881,0.63445157,0.064511888,0.064511888,0.36554843,0,196.73418,133.42586,13.566921,13.566921,76.875237,0,0.84899998,-0.85299999,0.84899998,-0.85299999,0.18374558,0.34349355,0.9354881,0.63445157,0.064511888,0.064511888,0.36554843,0,196.73418,133.42586,13.566921,13.566921,76.875237,0,0.18374558,0.34349355,11.484375,5.915,3.8109641,8.0483751,4.02876,2.5353196,2.1616647,34.777103,16.262897,6.2591605,1,0,0,0,13,13.566921,0,0,0,178.31052,8.458519,0,3.3792,0,5.6876111,23.862217,0,3.185575,3.185575,0,123.50229,74.248398,0,6.2417002,23.862217,0,0,6.37115,0,180.10751,23.330795,0,17.07,0.66136235,210.3011,299.78271,3.105,3.9240313,-99.946312,-566.80554,4.7634702,-9.0532198,9.0532198,-0.73418999,29.282312,3.8527079,-0.66587859,28.395039,0.11167502,-2.9611061,0.33524629,2.4222741,0.1081222,-5.8346291,29.060917,3.3824422,-100.13839,-562.38855,6.25876,-9.1714497,9.1714497,-0.62124002,0.54425228,2539.8909,3.5791879,3.6650305,-93.982353,-556.43707,5.9046102,-9.16504,9.16504,-0.82666999,441.29092,261.89951,179.39143,404.39127,36.899662,222.35268,153.02089,82.508064,69.331779,0.59348488,0.40651512,0.91638243,0.083617538,0.50386864,0.34675738,240.93483,0.93246323,0.030229824,3.4875474,1.3536508,0.60637033,212.625
mol2004,O=[N+]([O-])c1ccc2OC3(N(Cc4ccccc4)c4ccccc4C3(C)C)C=Cc2c1,159,13,0.46153846,0.85714287,7,3.3949726,9.5492573,2226,59,18,52,75.464081,1.4512323,22,5,0.089285716,18,56,2,5,0.089285716,36,0,16.909184,14.79001,10.00075,8.2403049,0,398.46201,30,0,0,25,0,0,0,2,3,0,0,34,20.93251,17.070704,14.421471,11.141378,0,0.38632196,6.0874629,172,1.4170192,1.8582336,-1.8582336,0.14629284,0.17087212,80.733315,72.201958,0,0,0,6.6995511,0,41.181789,147.78949,0,0,0,33.931049,2.503756,0.88797462,0.58540815,0.094625801,0.11202539,0.41459185,0.017399583,341.90656,225.40608,36.434803,43.134354,159.63483,6.6995511,1.86,-1.854,1.86,-1.854,0.14623655,0.17152104,0.88797462,0.58540815,0.094625801,0.11202539,0.41459185,0.017399583,341.90656,225.40608,36.434803,43.134354,159.63483,6.6995511,0.14623655,0.17152104,21.82526,8.4082842,3.66482,15.897132,6.0524311,2.6159568,3.2072098,63.275448,29.202555,11.497917,0,0,0,0,23,0,0,0,0,311.08899,58.292427,0,5.9611001,14.124202,7.0856161,0,50.935009,9.5567245,0,0,229.36139,17.643185,95.848534,11.77874,7.0856161,10.999887,54.059322,14.800153,5.513495,247.80098,17.643185,66.652031,58.290001,0.7263326,385.04089,548.59442,7.0479999,5.1692553,-211.30177,-1794.4789,92.16111,-8.4545698,8.4545698,-1.05839,110.23145,28.606867,-3.9813013,62.826908,0.041845798,-2.1545012,0.87860143,8.8077002,0.37734652,9.0695333,66.808205,5.2864032,-211.69315,-1780.2197,90.673058,-8.5418997,8.5418997,-1.24852,1.0654204,6358.4355,3.9946771,5.0450125,-195.21931,-1763.4618,51.936321,-8.3978004,8.3978004,-1.15745,620.46301,365.44394,255.01904,534.30707,86.155937,679.72577,472.8053,110.42491,206.92046,0.58898592,0.41101411,0.86114252,0.1388575,1.0955138,0.76202017,415.36136,1.0221889,0.18569933,3.084259,2.338114,1.329095,389.8125
mol2445,O=C1C(=CNc2ccccc2C(=O)O)C2CCC1(C)C2(C)C,176,9,0.44444445,0.80000001,5,3.0963542,8.6261654,1032,40,6,43,61.27718,1.4250507,21,7,0.15555556,6,45,3,8,0.17777778,36,0,13.142025,11.378315,7.6257076,6.4551773,0,299.37,22,0,0,18,0,0,0,1,3,0,0,24,16.120956,12.413849,10.287529,7.6472301,0,0.46637034,5.5849624,124,1.6523598,1.6384085,-1.6384085,0.17868699,0.19985932,68.623497,23.535469,8.6190128,8.458519,10.324173,14.708499,0,58.658348,80.752838,0,0,0,27.270733,7.7675405,0.80541849,0.56507593,0.11349582,0.19458154,0.4349241,0.081085719,248.64769,174.44946,35.038273,60.070946,134.26917,25.032671,1.643,-1.6390001,1.643,-1.6390001,0.17833231,0.1995119,0.80541849,0.56507593,0.11349582,0.19458154,0.4349241,0.081085719,248.64769,174.44946,35.038273,60.070946,134.26917,25.032671,0.17833231,0.1995119,16.84375,5.8171744,2.5123968,13.248478,4.5194283,1.9345043,2.7216158,49.188652,25.533346,8.4322529,3,0,0,3,15,13.566921,0,0,5.6825762,210.00143,29.86657,27.133842,3.7058001,0,31.443827,23.862217,25.385227,31.458588,3.185575,0,87.787094,37.736813,102.73479,8.4726,47.724434,0,29.796022,6.37115,20.767498,125.5239,13.433075,99.978043,66.400002,0.72051722,308.71863,415.49319,2.55,0.89115489,-163.06087,-1172.5757,-48.104832,-8.8626299,8.8626299,-0.66856998,645.30713,284.36838,-1.8049868,172.30431,0.063972652,-3.5281529,-16.964535,191.34616,2.9124587,14.405015,174.06606,1.9876239,-163.46155,-1111.66,-19.05512,-8.6325502,8.6325502,-0.35876,0.38195148,4566.5542,3.9056218,0.89893323,-151.72092,-1151.2656,-68.649902,-8.7674799,8.7674799,-0.75766999,545.77521,329.1763,216.59889,429.75443,116.02079,540.83667,355.00558,112.5774,185.83105,0.60313535,0.39686468,0.78742021,0.2125798,0.99095136,0.6504612,329.66672,0.99665415,0.057760067,3.7627106,1.7015337,0.90430444,300.375
mol2417,O=[N+]([O-])c1cc(N(C(=O)C)C(=O)C)c(C=Cc2ccccc2)c([N+](=O)[O-])c1C=Cc1ccccc1,175,14,0.5,1,7,3.5049253,10.026553,3486,57,18,56,90.497116,1.6160198,21,11,0.18965517,18,58,6,13,0.22413793,34,0,18.951385,15.160254,10.476664,8.2200851,0,471.46899,35,0,0,26,0,0,0,3,6,0,0,37,25.534805,17.802753,16.701284,11.570517,0,0.32906306,6.2094536,176,1.8776141,2.6593111,-2.6593111,0.11045503,0.10248875,75.342575,80.944946,2.2085397,0,25.899061,13.399102,0,28.926888,147.05885,0,0,0,94.995941,0,0.71352172,0.5780623,0.20264681,0.28647825,0.4219377,0.083831452,334.48181,270.98166,94.995941,134.2941,197.79424,39.298164,2.655,-2.6619999,2.655,-2.6619999,0.11073446,0.10255447,0.71352172,0.5780623,0.20264681,0.28647825,0.4219377,0.083831452,334.48181,270.98166,94.995941,134.2941,197.79424,39.298164,0.11073446,0.10255447,29.554419,14.235294,7.9926538,20.09889,9.5618544,5.3206434,5.4909329,67.874657,29.365347,12.943366,2,0,0,0,23,27.133842,0,0,0,312.83453,113.85981,0,5.7431998,3.1243138,24.688799,47.724434,101.87002,12.7423,0,0,194.07503,70.572739,74.922272,13.43318,61.895664,0,104.99433,12.7423,8.2702427,194.07503,81.090302,66.652031,129.02,0.77225137,468.77591,610.51233,6.4780002,2.0878632,-266.7662,-2243.5251,66.366188,-9.5100899,9.5100899,-1.7235301,139.56915,10.104481,-10.122729,61.268368,0.21583596,-3.4950926,2.4502363,7.3212857,1.1386641,58.208942,71.391098,1.4534734,-267.34048,-2216.4399,74.625977,-9.5089197,9.5089197,-1.78819,0.21111538,10047.701,4.6164355,1.4316176,-244.7831,-2197.6685,20.24127,-9.7548399,9.7548399,-1.7741899,729.15161,370.95786,358.19373,543.86108,185.2905,984.89313,953.51172,12.764133,31.381418,0.5087527,0.49124727,0.74588203,0.25411794,1.3507385,1.3077003,481.19846,1.0653538,0.072642371,4.2052369,2.5175724,1.1334059,442.54688
mol1410,O=C1C=C(NCNc2[nH0]cccc2)C(=O)c2ccccc12,135,12,0.5,1,6,3.3376834,8.4592247,1008,32,12,34,54.113132,1.5915627,13,4,0.11111111,12,36,3,4,0.11111111,21,0,11.166969,8.9032593,6.5405364,4.4433756,1,279.29898,21,0,0,16,0,0,0,3,2,0,0,23,14.656489,10.53517,10.25402,6.3745747,0,0.48250595,5.523562,108,1.4654051,1.6959343,-1.6959343,0.12059243,0.16934915,33.4179,71.302132,28.428589,8.458519,8.458519,0,0,24.509808,61.274521,0,0,5.6825762,27.407623,0,0.84550947,0.44201103,0.12303925,0.15449056,0.557989,0.031451304,227.39146,118.87453,33.090199,41.548717,150.06566,8.458519,1.6950001,-1.6950001,1.6950001,-1.6950001,0.12094396,0.16932154,0.84550947,0.44201103,0.12303925,0.15449056,0.557989,0.031451304,227.39146,118.87453,33.090199,41.548717,150.06566,8.458519,0.12094396,0.16932154,15.879017,7.5130072,3.8548484,10.782346,4.9931798,2.5197873,2.5637233,41.732307,18.767691,7.9707232,3,0,0,2,12,32.816418,0,0,11.365152,175.97507,34.807152,0,2.0037,18.01075,46.171501,0,18.01075,54.095581,2.7567475,0,158.35983,0,2.3279202,7.90484,47.724434,16.78553,18.01075,9.1278973,20.338671,158.35983,29.385973,0,71.089996,0.75070637,268.94019,372.04825,1.9220001,1.7321943,-151.20676,-957.56354,34.869331,-9.0363903,9.0363903,-1.41526,64.986946,18.901947,-2.0485134,42.381592,0.012744196,-2.8809988,0.89316767,2.4324524,1.2461964,0.36503956,44.430107,1.8647364,-151.4691,-950.95557,24.45953,-8.9013796,8.9013796,-1.2755001,0.30668107,4456.7144,3.9945946,1.9876338,-137.38597,-934.16858,17.452209,-8.6612196,8.6612196,-1.47357,504.42587,324.80698,179.6189,432.00168,72.424179,550.54779,304.45404,145.18806,246.09377,0.64391416,0.35608584,0.85642254,0.14357746,1.0914345,0.60356545,293.46918,1.0409466,0.064016804,3.9989097,1.3239172,1.0117857,268.3125
mol2988,s1c(N=Nc2ccccc2)c([nH0]c1C(=NNc1cc(C)ccc1C)C#N)C,202,15,0.46666667,0.875,8,3.70047,9.1950159,2119,38,17,45,70.126404,1.5583645,18,9,0.19148937,17,47,2,11,0.23404256,27,1,16.079615,12.118802,9.13871,5.8987174,0,374.47198,27,0,0,20,0,0,0,6,0,0,1,29,19.225405,13.982763,13.062881,8.0897884,0,0.40063059,5.8579812,136,1.4323301,1.7060332,-1.7060332,0.12079827,0.15224634,45.088024,64.873413,20.299505,15.318564,19.760618,0,0,97.42482,61.274521,0,49.880962,0,5.6825762,0,0.93297422,0.56443936,0.014969787,0.067025796,0.43556064,0.052056011,354.15982,214.26288,5.6825762,25.443193,165.34013,19.760618,1.707,-1.7079999,1.707,-1.7079999,0.12067956,0.15222482,0.93297422,0.56443936,0.014969787,0.067025796,0.43556064,0.052056011,354.15982,214.26288,5.6825762,25.443193,165.34013,19.760618,0.12067956,0.15222482,21.702734,10.683761,6.237401,15.310913,7.4275951,4.2892785,4.2119727,56.702274,25.917727,10.921244,5,0,0,1,15,51.688183,0,0,9.4210396,259.1705,44.149429,0,5.823544,0,37.430504,0,47.661102,10.057471,49.989021,0,141.14548,0,137.69881,10.91577,0,97.833908,0,26.659218,24.331297,141.14548,2.7567475,131.25574,85.790001,0.74709773,379.603,501.23563,4.973,4.2755013,-183.86607,-1317.8873,201.14642,-8.5915403,8.5915403,-1.4313999,71.657257,13.602507,1.1495215,46.866005,0.022167683,-4.7347856,-0.17515627,4.2906203,0.45795444,7.0511117,45.716484,3.301132,-185.58728,-1318.8087,164.53665,-8.9229002,8.9229002,-1.63799,0.63462979,9192.9922,4.9547162,3.2218819,-164.86371,-1281.2896,192.62077,-8.8157501,8.8157501,-1.709,688.11188,412.00482,276.10706,644.42291,43.688969,703.29224,471.59088,135.89775,231.70135,0.59874684,0.40125316,0.93650889,0.063491084,1.0220609,0.6853404,405.43112,1.0121292,0.02009921,5.1058183,2.3543262,0.72386044,369.98438
mol2734,Clc1ccc(cc1)C1C(=C(OC(C)=C1C(=O)OCC)N)c1sc2ccccc2[nH0]1,189,11,0.45454547,0.83333331,6,3.2475533,9.4780798,2013,50,15,48,82.505196,1.7188582,19,8,0.15686275,16,51,3,8,0.15686275,32,0,17.511206,12.903259,10.354602,6.7218494,0,426.92398,29,0,0,22,1,0,0,2,3,0,1,32,20.543242,14.714814,13.990402,8.9006138,0,0.38828552,6,156,1.6081958,2.0591795,-2.0591795,0.14222805,0.15145195,45.2616,74.971764,30.187557,19.760618,0,14.708499,0,80.653206,90.856468,0,0,0,25.900616,5.0075121,0.88222128,0.52262771,0.079802483,0.11777873,0.47737232,0.03797625,341.69122,202.4178,30.908129,45.616627,184.89005,14.708499,2.0599999,-2.059,2.0599999,-2.059,0.14223301,0.15152986,0.88222128,0.52262771,0.079802483,0.11777873,0.47737232,0.03797625,341.69122,202.4178,30.908129,45.616627,184.89005,14.708499,0.14223301,0.15152986,22.203125,9.6465025,4.6210938,18.081142,7.7946739,3.7125938,4.8598828,61.075066,28.920933,11.705527,2,0,0,1,19,19.249496,0,0,17.742489,274.2244,56.499226,0,5.2543998,32.897186,24.530994,45.861992,20.926258,4.115149,13.243604,4.4107962,150.72159,0,137.07837,11.56784,45.861992,16.78553,0,21.769548,42.473297,141.14548,28.671722,137.07837,74.440002,0.80022687,387.30783,533.50372,5.0780001,3.1714473,-217.68135,-1725.4373,-16.12512,-8.2246399,8.2246399,-0.55839002,66.95134,16.125574,-4.8366175,47.811691,0.035943329,-2.5673461,-1.4654487,7.2296019,1.5176756,-2.7860236,52.648312,2.4605403,-218.73885,-1713.1481,-34.809212,-8.6723299,8.6723299,-0.87361997,0.80393392,6880.79,4.0146146,3.3487589,-199.73134,-1694.1605,-21.47382,-8.4003401,8.4003401,-0.87417001,653.62677,390.94714,262.67963,612.1319,41.494869,805.35107,540.8573,128.26752,264.49377,0.59811985,0.40188015,0.93651593,0.063484043,1.2321268,0.82747126,418.62427,1.1047685,0.16768864,3.5411844,2.2139707,1.4501081,386.4375
mol3364,Brc1cccc2c(cccc12)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],221.5,13,0.46153846,0.85714287,7,3.5429344,9.0921345,1816,42,16,37,69.20916,1.8705178,11,5,0.12820514,17,39,3,6,0.15384616,19,0,14.712098,9.2735023,8.1560392,5.2647429,0,415.203,26,0,1,17,0,0,0,4,4,0,0,28,18.681435,11.112519,12.469234,7.5075679,0,0.41210872,5.8073549,134,1.4922194,1.8289555,-1.8289555,0.16227672,0.14124307,33.461567,62.964832,6.6995511,8.6190128,0,13.399102,0,72.551735,61.274521,0,3.8753545,9.4210396,67.862099,0,0.73338854,0.63206863,0.22721726,0.26661146,0.3679314,0.0393942,249.44658,214.98474,77.283134,90.682236,125.14407,13.399102,1.829,-1.8279999,1.829,-1.8279999,0.16238381,0.14113785,0.73338854,0.63206863,0.22721726,0.26661146,0.3679314,0.0393942,249.44658,214.98474,77.283134,90.682236,125.14407,13.399102,0.16238381,0.14113785,20.727041,9.4674559,5.0934258,15.61644,7.0463462,3.7577958,4.2322631,47.912724,16.487276,9.7057199,1,0,0,1,17,9.4210396,0,0,9.4210396,223.1347,87.960747,0,4.9380002,0,32.05946,17.214357,101.87002,3.185575,16.663008,0,166.98969,0,54.224335,10.33395,14.171232,16.663008,101.87002,3.185575,34.359505,158.78867,0,63.168449,116.03,0.93935454,340.12881,442.00882,5.8520002,6.7285848,-207.35924,-1327.7852,130.58949,-9.0119104,9.0119104,-1.80118,89.984497,13.790324,-8.5684986,62.254284,0.00043355886,-9.2825489,2.1821446,7.9518981,2.4559085,3.8054128,70.822784,6.7267404,-207.43269,-1322.7158,145.21677,-9.22328,9.22328,-1.63051,0.88602489,11724.236,5.3138838,6.6687026,-188.74684,-1299.1707,101.05832,-9.0819702,9.0819702,-1.8224,592.27655,232.22993,360.04663,423.18845,169.08812,424.74857,658.16528,127.81671,233.41672,0.39209712,0.60790288,0.71451157,0.28548846,0.71714562,1.1112465,348.47369,1.2585484,0.00010076,4.3622069,1.8683921,0.04378752,329.90625
mol3891,O=[N+]([O-])c1ccc(NN=C2C=C(c3ccccc32)c2ccccc2)cc1,265.5,14,0.5,1,7,3.575968,9.0876703,1801,40,18,41,62.062721,1.5137249,15,4,0.090909094,18,44,3,5,0.11363637,23,0,13.793828,11.582904,8.17272,6.8867512,0,341.37,26,0,0,21,0,0,0,3,2,0,0,29,17.93251,13.940947,12.720346,9.9158163,0,0.42228913,5.8579812,138,1.3036942,1.5444139,-1.5444139,0.17561579,0.16726707,33.4179,70.442986,0,8.6190128,0,6.6995511,0,43.390331,110.29414,0,13.296394,0,33.931049,0,0.87306559,0.62767053,0.10600426,0.12693438,0.37232947,0.020930123,279.46075,200.91191,33.931049,40.6306,119.17945,6.6995511,1.546,-1.543,1.546,-1.543,0.17529108,0.16720673,0.87306559,0.62767053,0.10600426,0.12693438,0.37232947,0.020930123,279.46075,200.91191,33.931049,40.6306,119.17945,6.6995511,0.17529108,0.16720673,19.322235,9,4.54321,12.814275,5.8612952,2.9204793,2.8887789,51.865894,18.314104,9.984026,1,0,0,1,19,9.4210396,0,0,9.4210396,234.18112,54.029701,0,4.6735902,0,27.730593,0,54.120583,9.5567245,16.663008,0,247.00458,0,5.513495,10.21571,7.0856161,16.663008,54.120583,9.5567245,23.401724,247.00458,2.7567475,0,70.209999,0.74027979,320.09137,461.13644,5.8340001,7.4786329,-179.96899,-1235.7966,154.04031,-8.7647896,8.7647896,-1.37054,89.072876,22.994102,-1.9526714,52.262432,0.0092584807,-6.5462608,0.065453447,4.5679932,0.38360271,9.1736364,54.215103,7.9881372,-180.1994,-1230.449,147.78867,-8.9565096,8.9565096,-1.34772,1.2938229,7930.3901,4.8198619,7.605535,-164.22716,-1209.228,130.28268,-8.9337797,8.9337797,-1.48432,605.21814,318.84467,286.37344,519.34857,85.869583,492.93387,441.87424,32.471222,51.059628,0.52682602,0.47317395,0.85811794,0.14188203,0.81447309,0.73010743,358.19931,1.030794,0.022903154,4.2965517,2.2218497,0.650231,331.17188
mol4110,Sc1[nH0][nH0]c([nH0]1N=C1c2ccccc2NC1=O)C(F)(F)F,300,9,0.44444445,0.80000001,5,2.9995592,8.5153818,870,33,11,27,58.453911,2.1649597,6,3,0.10344828,11,29,2,4,0.13793103,16,0,10.982038,5.809401,6.0372753,2.5773504,1,313.263,21,0,0,11,0,3,0,5,1,0,1,23,15.198306,6.7925286,9.876029,3.6051717,0,0.48250595,5.523562,116,1.7258793,1.9682075,-1.9682075,0.23074444,0.1627028,2.2085397,23.761095,7.7810974,15.318564,13.166624,24.140093,9.0455017,12.254904,36.764713,45.205067,45.146946,0,13.566921,0.13689101,0.75832289,0.6160053,0.055146798,0.24167714,0.3839947,0.18653034,188.44093,153.07544,13.703812,60.05603,95.421516,46.352219,1.9680001,-1.9680001,1.9680001,-1.9680001,0.23069106,0.16260162,0.75832289,0.6160053,0.055146798,0.24167714,0.3839947,0.18653034,188.44093,153.07544,13.703812,60.05603,95.421516,46.352219,0.23069106,0.16260162,15.879017,5.8938775,3.0623817,11.970849,4.3754458,2.2466385,2.4941809,34.233757,17.366241,6.9282804,4,0,0,1,10,41.83004,0,0,5.6825762,141.59843,50.705822,0,1.8736,0,61.128868,23.862217,0,5.513495,63.463196,7.7595162,70.572739,0,47.637089,6.9400702,23.862217,96.645935,8.4525948,5.513495,20.767498,70.572739,8.0155315,46.107109,110.97,0.99111283,248.49696,316.07199,2.0497601,8.3684978,-194.79147,-1126.3157,-9.7846003,-9.1377401,9.1377401,-1.69532,61.459259,23.10574,5.7528968,23.790499,0.11513242,-5.0915146,-0.24193448,1.8430541,0.47473076,12.846767,18.037601,8.3375483,-195.75961,-1125.9559,-72.341309,-9.57304,9.57304,-1.78699,0.71183068,3110.2688,3.1509712,8.4902067,-173.67868,-1078.4122,-52.091759,-9.4589005,9.4589005,-2.0264699,463.00122,174.83307,288.16815,411.71255,51.288677,344.07147,567.11493,113.33508,223.04343,0.37760824,0.62239176,0.8892256,0.11077439,0.74313301,1.224867,266.88925,1.3212621,0.19860676,2.8673766,1.4566525,1.2778555,237.09375
mol2097,s1c2ccccc2[nH0]c1C(Oc1ccccc1)=Cc1ccc(C)cc1,163,11,0.45454547,0.83333331,6,3.2975061,9.0181656,1519,35,21,42,58.882969,1.4019754,17,5,0.11111111,22,45,1,6,0.13333334,22,0,14.663111,12.582904,8.966958,6.8867512,0,343.44998,25,0,0,22,0,0,0,1,1,0,1,28,17.062267,14.940947,12.27599,9.8264999,0,0.43513325,5.8073549,132,1.3802066,1.4375927,-1.4375927,0.13050744,0.21431608,21.471771,83.331993,0,19.760618,0,0,0,74.160431,124.75758,0,0,0,5.6825762,2.503756,0.97531772,0.62443131,0.024682255,0.024682255,0.37556866,0,323.48239,207.10434,8.1863317,8.1863317,124.56438,0,1.438,-1.437,1.438,-1.437,0.13073714,0.21433543,0.97531772,0.62443131,0.024682255,0.024682255,0.37556866,0,323.48239,207.10434,8.1863317,8.1863317,124.56438,0,0.13073714,0.21433543,18.367348,8.792244,4.8379841,13.175129,6.2122188,3.3796704,3.2738712,54.857479,24.100519,10.576603,1,0,0,0,19,5.6825762,0,0,0,279.08966,34.795959,0,6.1818199,10.999887,16.78553,0,0,7.3007236,0,0,237.49475,17.643185,69.84713,10.574,0,27.785418,0,12.544152,8.1333561,229.36139,17.643185,64.603706,22.120001,0.71666628,331.66873,479.23282,6.7909999,1.7747848,-163.46495,-1212.8947,95.11161,-8.8244896,8.8244896,-0.66071999,76.886795,8.3410425,-0.25421378,48.480396,0.08220204,-1.4571679,-0.32781771,4.8717856,0.29206115,15.439187,48.734612,1.4271566,-165.16092,-1210.3735,68.149429,-8.8571997,8.8571997,-0.78236997,0.46831611,5184.0327,3.8850992,1.3030081,-152.10445,-1188.885,94.958,-8.99786,8.99786,-0.87513,616.16852,366.85941,249.30911,605.00427,11.164264,527.54382,358.2572,117.5503,169.28664,0.59538811,0.40461189,0.98188114,0.018118847,0.85616809,0.58142728,371.90274,1.0100542,0.12246788,3.4566934,2.6051385,1.209684,340.03125
mol885,S(C)C(N(CC=C)CC=C)=C(C#N)C(=O)N,109.5,7,0.42857143,0.75,4,2.7092233,7.7427759,442,22,0,31,52.168091,1.6828417,15,10,0.33333334,0,30,4,13,0.43333334,25,1,10.087898,6.9831276,5.7925787,2.3829932,0,237.327,16,0,0,11,0,0,0,3,1,0,1,15,12.552042,8.2675848,7.6161208,3.4891286,0,0.521222,4.9068904,66,4.6301618,1.56742,-1.56742,0.16706742,0.23301323,56.242352,34.267929,22.508045,17.238026,0,12.949531,0,20.72374,24.509808,64.363152,17.742489,0,13.566921,6.6511192,0.88592923,0.50748265,0.069534406,0.11407077,0.49251735,0.04453636,257.59555,147.55724,20.21804,33.167572,143.20589,12.949531,1.564,-1.567,1.564,-1.567,0.16751918,0.23292917,0.88592923,0.50748265,0.069534406,0.11407077,0.49251735,0.04453636,257.59555,147.55724,20.21804,33.167572,143.20589,12.949531,0.16751918,0.23292917,16,9.0740738,5.2644629,12.903087,7.2042093,4.1307368,5.8097835,36.363895,21.616104,6.7715254,2,0,0,1,10,31.30941,0,0,17.742489,204.68608,21.625143,0,1.015884,32.897186,8.3830976,23.862217,84.54026,0,35.998657,0,35.286369,0,96.421127,6.7316399,23.862217,34.18367,0,20.909227,32.897186,35.286369,42.137939,128.1123,70.120003,0.7369287,290.76312,322.0488,1.247,6.5992751,-119.16019,-740.8761,60.769669,-8.91644,8.91644,-0.66337001,45.24147,8.4109697,-0.94930881,18.291424,0.061591029,-4.814908,-2.2384419,4.6903763,0.41339284,16.025551,19.240732,5.8013206,-120.93192,-734.04047,57.28849,-9.5444002,9.5444002,-0.70015001,0.66487378,1852.9034,2.7941699,5.7362618,-108.33455,-719.26172,59.329811,-9.2569504,9.2569504,-0.97517997,447.35327,251.8093,195.54398,406.55457,40.798714,393.82974,306.41739,56.265324,87.412331,0.56288689,0.43711311,0.90879977,0.09120021,0.88035512,0.68495619,282.54797,0.9800573,0.51484877,2.1348355,1.6062229,1.5318077,242.15625
mol4090,FC(F)(F)C=1N2N=C(N)C(=NN=C3=CC=CC=C3OC)C2=NC(=O)C=1,295.5,11,0.45454547,0.83333331,6,3.3326528,9.0023594,1487,41,0,35,70.737991,2.0210855,10,5,0.13513513,0,37,9,7,0.1891892,28,0,12.650559,7.8867512,6.7920666,3.1547005,0,351.26801,25,0,0,14,0,3,0,6,2,0,0,27,18.189871,9.0769854,11.80788,4.4216685,0,0.42433795,5.7548876,134,1.6607985,2.4130065,-2.4130065,0.18006925,0.15764654,37.25256,34.123089,8.458519,53.018253,0,12.949531,9.0455017,31.209358,24.509808,28.263119,41.408482,0,13.566921,9.1548758,0.85240024,0.48888487,0.074999325,0.14759977,0.51111513,0.072600447,258.24319,148.11256,22.721796,44.716831,154.84746,21.995033,2.4130001,-2.411,2.4130001,-2.411,0.18027352,0.15761095,0.85240024,0.48888487,0.074999325,0.14759977,0.51111513,0.072600447,258.24319,148.11256,22.721796,44.716831,154.84746,21.995033,0.18027352,0.15761095,19.753086,7.9349999,4.2958579,13.769859,5.4410052,2.9093063,2.996875,41.18293,21.375071,7.9210715,5,0,0,1,10,47.512615,0,0,17.742489,159.47231,66.391586,0,1.1343,32.897186,24.964205,34.862103,0,0,110.15859,0,88.215919,0,44.880341,8.3713398,34.862103,114.65668,7.7595162,8.0001755,32.897186,88.215919,14.202898,35.383869,105,0.91574991,302.96002,383.58505,3.8687601,11.99967,-228.20084,-1402.5638,-4.24753,-8.7772799,8.6374702,-5.9506898,82.842201,39.503986,-0.01951232,38.873497,0.002147432,-2.8476429,0.52747291,3.5683155,0.60303265,0.36678347,38.893009,10.761379,-227.80197,-1403.3494,-60.699539,-9.1597996,8.4545202,-5.7717199,0.70721292,5948.6387,4.1151862,7.9564376,-203.3951,-1355.8654,-50.30262,-9.0354004,8.9601803,-6.1501999,539.12073,284.79968,254.32106,466.18246,72.938255,687.22162,613.16809,30.478611,74.053528,0.52826697,0.47173303,0.86470884,0.13529113,1.2747082,1.1373483,313.41348,1.2539687,0.0080069676,3.9219537,1.9262805,0.35094294,280.125
mol2896,ClC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O,197.5,6,0.33333334,0.5,4,2.4111421,7.7605844,370,31,6,20,35.21928,1.760964,4,2,0.095238097,6,21,3,2,0.095238097,12,0,9.1334114,5.1547008,4.9000387,2.9106836,0,259.04401,16,0,0,10,2,0,0,0,4,0,0,17,12.033015,6.0330157,7.4472647,3.9831634,0,0.56510133,5.0874629,86,2.3093104,1.5026976,-1.5026976,0.14463314,0.23897019,0,29.864891,9.0394926,0,37.565384,0,0,24.509808,59.163895,0,0,0,27.133842,15.535081,0.60439152,0.62295318,0.21038617,0.39560851,0.37704682,0.18522233,122.57809,126.34262,42.668922,80.234306,76.469765,37.565384,1.5,-1.5039999,1.5,-1.5039999,0.14466667,0.23869681,0.60439152,0.62295318,0.21038617,0.39560851,0.37704682,0.18522233,122.57809,126.34262,42.668922,80.234306,76.469765,37.565384,0.14466667,0.23869681,12.456747,4.3491125,1.8612126,10.763332,3.7186759,1.5789229,2.5015841,27.835173,7.128828,5.6911249,4,0,0,2,8,27.133842,0,0,0,104.23746,33.834076,27.133842,2.1659999,50.770454,11.375222,0,0,54.095581,7.0012131,0,35.286369,0,88.784142,5.7164602,47.724434,50.770454,0,23.859219,0,35.286369,11.375222,78.297287,74.599998,1.0036465,202.81239,258.10281,2.372,5.3859472,-145.83105,-724.26605,-102.10005,-9.3604498,9.3604498,-1.74194,48.017925,8.5507746,2.133867,35.623505,4.1774554e-05,-7.2137508,1.7416831,2.1014204,0.12082952,0.00049942156,33.489635,6.3445139,-144.46498,-715.41278,-118.14212,-9.2504597,9.2504597,-1.55931,0.81571823,2154.4424,2.8839033,4.4664674,-132.39987,-706.28107,-112.61921,-9.2651396,9.2651396,-1.60383,383.82086,154.32433,229.49654,234.34058,149.48027,231.48648,345.16278,75.172211,113.6763,0.40207383,0.59792614,0.61054677,0.38945323,0.60311073,0.89928097,210.46626,1.2819002,8.023095e-07,2.2590237,1.8324387,0.0020234464,202.07812
mol3271,Clc1ccc(cc1)C=C1SC(=S)N(CNc2ccc([N+](=O)[O-])cc2)C1=O,216.5,16,0.5,1,8,3.7216599,9.0673342,1938,38,12,38,75.405052,1.9843435,12,5,0.125,12,40,4,6,0.15000001,24,0,15.605814,9.4032593,9.0340223,4.4700847,0,405.88599,26,0,0,17,1,0,0,3,3,0,2,28,18.681435,11.112519,12.435561,6.4158163,0,0.41210872,5.8073549,134,1.413842,1.8401482,-1.8401482,0.14739145,0.16233194,46.380779,72.815216,40.003525,0,0,19.649082,0,63.483059,73.852371,0,0,0,47.634861,0,0.81506199,0.50841308,0.13093014,0.18493801,0.49158689,0.054007865,296.53494,184.97029,47.634861,67.283943,178.8486,19.649082,1.839,-1.84,1.839,-1.84,0.14736269,0.16249999,0.81506199,0.50841308,0.13093014,0.18493801,0.49158689,0.054007865,296.53494,184.97029,47.634861,67.283943,178.8486,19.649082,0.14736269,0.16249999,20.727041,9.4674559,5.5177011,17.73122,8.0458012,4.6670723,5.4869952,51.607517,21.812485,10.470659,2,0,0,1,16,44.951431,0,0,5.6825762,231.35045,70.931358,0,4.0893002,0,33.479465,23.862217,68.945755,3.185575,1.5507339,0,144.64609,17.643185,122.07371,10.83921,30.947832,3.1243138,50.935009,4.7363091,27.024853,141.14548,40.91272,116.56021,110.25,0.88552737,363.81891,458.3551,4.4660001,9.0614309,-202.98193,-1334.9636,112.76746,-9.2054701,9.2054701,-1.82758,71.383949,16.912893,-3.0511818,42.37096,0.011303783,-7.3850746,0.5743888,3.7524855,0.37714201,7.76192,45.422142,9.4756908,-205.42476,-1331.1538,72.999252,-9.2513704,9.2513704,-1.60789,1.3049294,10017.87,4.9680467,8.5609827,-184.31262,-1299.6847,68.047852,-9.4154701,9.4154701,-2.1703899,632.63843,334.66925,297.96918,523.03693,109.60148,615.45673,548.26331,36.700069,67.193459,0.52900559,0.47099444,0.82675493,0.17324504,0.97284126,0.86662978,379.09457,1.2026252,0.083382733,4.2878847,1.7084146,1.2381725,337.5
mol972,S=C(Sc1ccc2ccccc2c1)N(C)C,114,9,0.44444445,0.80000001,5,2.9649563,7.6783481,458,22,10,29,42.670017,1.4713799,13,5,0.16666667,11,30,1,5,0.16666667,18,0,10.938155,8.0414515,6.2705355,3.3153841,0,247.386,16,0,0,13,0,0,0,1,0,0,2,17,11.543606,9.2591486,7.6647038,4.7828231,0,0.56510133,5.0874629,80,1.8193073,0.80212569,-0.80212569,0.14365342,0.3545503,29.776917,29.857702,31.384512,0,0,0,0,86.055939,81.035141,0,0,0,0,0,1,0.64736331,0,0,0.35263669,0,258.1102,167.09108,0,0,91.019127,0,0.79799998,-0.80199999,0.79799998,-0.80199999,0.14411028,0.35411471,1,0.64736331,0,0,0.35263669,0,258.1102,167.09108,0,0,91.019127,0,0.14411028,0.35411471,12.456747,5.5576558,3.25,11.094738,4.9092441,2.8530576,3.4041734,38.448311,19.611691,7.4231696,1,0,0,0,13,31.384512,0,0,0,206.82068,10.651674,0,3.3224001,0,3.1243138,0,0,0,67.345108,0,128.64822,0,77.411568,7.6092,0,3.1243138,1.5507339,0,5.1459289,123.50229,0,143.20595,35.330002,0.75190121,258.1102,329.01398,3.835,4.4039531,-105.70207,-647.79956,79.376038,-7.9408302,7.9408302,-0.80637997,53.409554,4.9897537,0.24923639,40.88644,0.0044768234,-0.8730672,0.33157909,4.6489887,0.83251095,2.5483158,40.637203,3.884439,-108.80091,-649.05145,74.495163,-8.6075401,8.6075401,-0.59319001,0.25280309,2738.0046,3.3268218,5.3525052,-98.566696,-628.25458,88.105202,-8.3793402,8.3793402,-1.3659101,471.6051,279.15472,192.45038,471.6051,0,222.76547,154.3452,86.704353,68.420273,0.59192473,0.40807527,1,0,0.47235593,0.32727635,271.07938,1.0305737,0.067048967,3.4291725,1.3573598,0.88794363,240.04688
mol689,O=C(Nc1ccccc1)C1CCCCC1=CCc1ccccc1,99.800003,13,0.46153846,0.85714287,7,3.4407332,8.7435036,1308,31,12,46,57.803261,1.2565926,23,5,0.10416666,12,48,2,6,0.125,34,0,13.371985,12.463737,8.4151201,7.7109962,0,305.42099,23,0,0,21,0,0,0,1,1,0,0,25,15.907567,14.200459,11.3265,9.9326534,0,0.45137304,5.643856,114,1.4632884,1.5208176,-1.5208176,0.15277162,0.21412766,53.618797,46.919247,0,8.6190128,12.949531,0,0,61.523602,121.20399,0,0,0,13.566921,0.13689101,0.91632599,0.61666554,0.043020967,0.083673984,0.38333446,0.04065302,291.88464,196.4314,13.703812,26.653343,122.10659,12.949531,1.526,-1.52,1.526,-1.52,0.15203145,0.21447368,0.91632599,0.61666554,0.043020967,0.083673984,0.38333446,0.04065302,291.88464,196.4314,13.703812,26.653343,122.10659,12.949531,0.15203145,0.21447368,17.811199,9.4746094,5.5,13.203322,6.920228,3.972203,3.9726088,54.198238,26.761761,9.5906458,1,0,0,1,19,13.566921,0,0,5.6825762,259.56152,19.649082,0,4.9843702,0,23.269535,23.862217,0,7.5963712,22.05398,0,194.07503,75.473625,2.7567475,9.5258703,23.862217,0,4.4107962,6.37115,20.767498,288.41705,5.2587838,0,29.1,0.66198051,318.53799,461.37457,4.5159998,3.1090205,-153.18089,-1173.4171,8.7055101,-8.7693701,8.7693701,0.32087001,55.319698,12.029641,-0.98813581,46.192856,0.021513619,-3.348578,0.28192624,5.5983572,0.15492436,-8.8045979,47.180992,2.5809069,-153.45502,-1162.9705,25.18582,-8.6856098,8.6856098,0.21718,0.51572359,4256.2466,3.7330511,3.0132179,-143.01505,-1153.8109,12.04412,-8.7394304,8.7394304,0.15873,584.06598,366.93527,217.13074,568.79327,15.272732,559.94324,330.03873,149.80453,229.9045,0.62824279,0.37175718,0.97385103,0.026148984,0.95869851,0.56507093,359.38556,0.92934644,0.20278753,3.0029004,2.4293582,1.3522643,328.64062
mol2792,O=C(NC(=Cc1ccccc1)C(=O)O)C,191.5,8,0.5,1,4,2.8384478,7.5153441,390,17,6,26,41.349049,1.590348,11,6,0.23076923,6,26,3,7,0.26923078,17,0,8.2278118,6.4641018,4.3698888,3.2380338,0,205.213,15,0,0,11,0,0,0,1,3,0,0,15,11.259149,7.5520415,7.0922241,4.5436769,0,0.56650949,4.9068904,68,2.3708909,1.5203722,-1.5203722,0.20239474,0.21468151,31.543835,25.592316,6.6995511,8.6190128,23.273705,0,14.708499,14.463444,61.274521,0,0,0,27.133842,7.9044313,0.669909,0.50076693,0.15839145,0.33009103,0.49923307,0.17169957,148.19267,110.77624,35.038273,73.020477,110.43692,37.982204,1.52,-1.521,1.52,-1.521,0.20263158,0.21433267,0.669909,0.50076693,0.15839145,0.33009103,0.49923307,0.17169957,148.19267,110.77624,35.038273,73.020477,110.43692,37.982204,0.20263158,0.21433267,13.066667,6.5540166,5.04,9.0711193,4.4184294,3.3164847,2.6720068,30.200724,14.601277,5.6791101,3,0,0,3,8,13.566921,0,0,5.6825762,126.46796,34.357582,27.133842,1.2482001,18.01075,13.004248,47.724434,25.385227,3.185575,2.7567475,0,88.215919,17.643185,33.326015,5.5871501,47.724434,0,43.395977,5.9423227,0,88.215919,30.647432,33.326015,66.400002,0.75368059,221.21315,272.28113,1.597,4.1154842,-118.27167,-635.10809,-77.490051,-9.5965796,9.5965796,-0.29714999,52.475552,13.193872,-1.8282315,22.770536,0.083570279,-6.0260863,0.56756055,1.7296134,0.85167301,14.130397,24.598768,4.1230531,-118.60082,-631.82446,-77.070267,-9.4820995,9.4820995,-0.28283,0.73639065,1812.2048,2.9716744,3.9125626,-109.09479,-621.92615,-87.617149,-9.4729605,9.4729605,-0.38633001,407.29092,242.23698,165.05392,276.87027,130.42064,368.20023,251.04703,77.18306,117.1532,0.59475178,0.40524825,0.67978507,0.32021496,0.90402269,0.6163826,229.75365,1.0393821,0.13922541,2.7506862,1.3656199,1.0263613,197.4375
mol3860,Clc1c(Cl)c(Cl)c2C(=O)c3c([N+](=O)[O-])c(C)ccc3C(=O)c2c1Cl,262,9,0.44444445,0.80000001,5,2.9273176,8.9335794,1113,52,12,29,54.668449,1.885119,5,2,0.064516127,12,31,3,2,0.064516127,16,0,14.770481,8.1547003,7.9254737,4.6606836,0,405.01999,24,0,0,15,4,0,0,1,4,0,0,26,17.919767,9.3424168,11.179316,6.22718,0,0.43739632,5.7004399,134,2.004936,1.5473973,-1.5473973,0.18445309,0.18518761,17.213238,35.054871,2.2085397,8.458519,8.458519,6.6995511,0,31.002581,130.58269,0,0,0,61.064888,0,0.74655151,0.74033266,0.20304649,0.25344849,0.25966734,0.050402004,224.52045,222.65016,61.064888,76.222961,78.093239,15.158071,1.546,-1.546,1.546,-1.546,0.18434671,0.18564036,0.74655151,0.74033266,0.20304649,0.25344849,0.25966734,0.050402004,224.52045,222.65016,61.064888,76.222961,78.093239,15.158071,0.18434671,0.18564036,18.781065,6.6222486,2.7315238,17.193857,6.038281,2.4834626,4.3258891,42.761967,10.318035,8.9321995,2,0,0,0,17,27.133842,0,0,0,212.50294,57.547638,0,5.3974199,0,18.460838,0,50.935009,63.652306,0,0,49.288795,0,192.67734,9.2540398,54.810047,0,50.935009,15.927875,16.759174,35.286369,11.375222,189.92059,79.959999,1.0297501,300.74341,393.3187,5.5510001,4.7519832,-215.43019,-1322.9672,-9.6852198,-10.12365,10.12365,-1.9866101,86.089241,8.7425575,-3.4165459,54.299847,0.31038311,-6.5484824,3.2092431,4.8979735,0.31174701,14.629237,57.716393,5.407701,-212.33278,-1307.7208,-5.9756298,-10.60477,10.60477,-2.1435699,1.199528,5546.9233,3.7007339,4.5665913,-193.14162,-1293.1554,-38.575649,-9.53473,9.53473,-1.92633,512.53101,148.03613,364.49484,405.18268,107.3483,228.86386,563.50903,216.45872,334.64517,0.28883353,0.7111665,0.79055256,0.20944743,0.44653663,1.0994633,316.82669,1.3873518,0.028259039,3.2000268,1.7718782,0.53793806,291.9375
mol1129,BrC(N(O)c1ccccc1)C1C(=O)C2(C)CCC1C2(C)C,121,9,0.44444445,0.80000001,5,2.9967604,8.5068817,849,40,6,43,63.73502,1.4822098,22,7,0.15555556,6,45,1,7,0.15555556,38,0,14.299652,11.033015,8.4363251,6.416502,1,352.272,21,0,1,17,0,0,0,1,2,0,0,23,15.413849,11.836499,9.8043661,7.4056487,0,0.48250595,5.523562,120,1.7774251,1.3816311,-1.3816311,0.17156714,0.22183681,70.680344,25.592316,11.648149,0,10.324173,0,0,41.912434,136.6326,0,0,0,13.566921,11.166143,0.8909651,0.63223487,0.076924697,0.1090349,0.36776516,0.032110207,286.46582,203.27809,24.733065,35.057236,118.24498,10.324173,1.382,-1.382,1.382,-1.382,0.17149059,0.22141823,0.8909651,0.63223487,0.076924697,0.1090349,0.36776516,0.032110207,286.46582,203.27809,24.733065,35.057236,118.24498,10.324173,0.17149059,0.22141823,15.879017,5.2739224,2.1421487,15.184793,5.0315952,2.0400722,3.6382728,50.343445,26.958553,8.6664991,2,0,0,1,16,13.566921,0,0,0,253.66995,15.158071,16.965525,4.2445998,5.7386465,5.6876111,53.317818,0,8.8215923,0,0,88.215919,37.736813,148.68889,8.73738,23.862217,0,40.164341,3.8514981,2.7567475,125.95274,5.6876111,145.93214,40.540001,0.82836825,321.52307,425.26013,3.2179999,3.5484293,-159.50117,-1182.4918,5.1580501,-8.6938801,8.6938801,0.19633999,100.69604,40.701969,-2.0802529,44.709877,0.03176583,-1.886808,0.1739254,6.967114,2.4218655,8.1113901,46.790131,2.815819,-159.64236,-1169.3119,20.518431,-8.8675203,8.8675203,0.066699997,0.92011029,3740.7561,3.258672,4.7845693,-149.82047,-1169.0122,-15.7796,-8.7160597,8.7160597,-0.37531999,517.05042,289.32001,227.73039,483.79468,33.25573,399.84024,314.72342,61.589611,85.116844,0.55955863,0.4404414,0.93568182,0.064318158,0.77331001,0.60869002,327.49957,1.1469988,0.14353576,3.286833,1.4444782,1.2452533,307.125
mol30,O(CCCCC)c1ccc(N=Nc2ccc(cc2)CCCC)cc1,41.799999,19,0.47368422,0.89999998,10,3.9170706,8.798213,1812,29,12,52,67.578262,1.299582,28,12,0.2264151,12,53,1,13,0.24528302,40,0,14.871225,13.568549,9.0505142,7.9105015,0,324.46799,24,0,0,21,0,0,0,2,1,0,0,25,17.037323,14.916003,11.813193,9.5884485,0,0.42571631,5.643856,110,1.4941456,1.3947759,-1.3947759,0.061891705,0.24713035,76.776947,79.462776,0,0,0,0,0,101.8419,88.1091,18.842079,0,0,0,2.503756,0.99318773,0.57490021,0.0068122642,0.0068122642,0.42509982,0,365.03281,211.29684,2.503756,2.503756,156.23972,0,1.392,-1.395,1.392,-1.395,0.061781608,0.24731183,0.99318773,0.57490021,0.0068122642,0.0068122642,0.42509982,0,365.03281,211.29684,2.503756,2.503756,156.23972,0,0.061781608,0.24731183,20.313601,12.368889,8.297143,15.742625,9.4717903,6.2992578,6.2129517,58.632202,33.845795,10.188725,2,0,0,0,18,18.842079,0,0,0,304.40283,24.361378,0,7.0135698,10.999887,0,0,20.926258,3.185575,52.19442,0,141.14548,94.342026,77.408951,10.0692,0,44.325901,0,8.4290028,5.513495,254.35591,20.926258,66.652031,33.950001,0.65106982,367.53656,498.36127,7.3639998,1.1198201,-165.12267,-1156.5558,13.37159,-8.7081604,8.7081604,0.080059998,48.368816,9.0489597,-1.653918,42.548603,0.027180946,1.6169294,0.25006151,4.2697935,1.3712765,-7.7757831,44.202522,1.0733886,-165.5601,-1147.6426,5.4135799,-8.7663498,8.7663498,-0.10041,0.3356795,11983.866,6.0773263,1.009696,-153.38864,-1137.0325,11.01874,-8.8199501,8.8199501,-0.01445,709.0282,482.40356,226.62462,703.52167,5.5064964,671.50574,316.14136,255.77895,355.36441,0.68037289,0.31962711,0.99223375,0.0077662589,0.94707906,0.44587979,411.07907,0.89744377,0.0083277319,6.9391298,1.2231348,0.63324004,361.54688
mol1991,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N1CC=CC1,159,6,0.66666669,2,2,2.5531638,7.8413172,423,25,6,31,59.49004,1.9190335,10,4,0.12903225,6,31,4,4,0.12903225,21,0,10.461959,5.7236147,5.5015097,2.8045304,0,298.211,21,0,0,10,0,0,0,4,7,0,0,21,15.991199,6.5520415,9.8411121,3.7996597,0,0.45371634,5.3923173,98,1.717417e-08,2.3542743,-2.3542743,0.13324252,0.14840966,43.446194,53.655453,8.6190128,0,18.782692,6.6995511,13.399102,0,24.509808,0,0,0,101.79314,7.9044313,0.46709499,0.48135892,0.39345008,0.53290504,0.51864111,0.13945493,130.23047,134.20738,109.69758,148.57892,144.60201,38.881344,2.3559999,-2.352,2.3559999,-2.352,0.13327675,0.14838435,0.46709499,0.48135892,0.39345008,0.53290504,0.51864111,0.13945493,130.23047,134.20738,109.69758,148.57892,144.60201,38.881344,0.13327675,0.14838435,19.047619,9.2091837,5.9504132,13.82249,6.5664883,4.18573,4.3221531,34.281929,15.36007,6.5491538,2,0,0,2,9,0,0,0,0,115.91709,130.35031,19.249496,1.2625999,43.395977,21.256849,0,189.68417,0,0,0,70.572739,0,13.513671,7.0079699,21.256849,25.385227,170.81578,5.2434282,8.2702427,70.572739,36.879158,0,169.72,0.94013435,278.80939,317.20041,1.726,2.2783434,-194.16846,-1088.8782,27.31003,-9.0826998,9.0826998,-2.54828,42.236404,15.486854,-16.487947,18.69758,0.040287927,-11.292473,1.9177475,2.8279536,2.1399951,3.2659822,35.185528,2.1148963,-194.78046,-1073.5151,46.91531,-9.56602,9.56602,-2.51947,0.21972549,5617.895,4.3403521,2.4089355,-174.94516,-1060.3889,-24.947861,-8.8970604,8.8970604,-2.5384901,515.87836,256.86078,259.01761,248.87526,267.00311,605.16394,609.20941,2.1568508,4.0454702,0.49790955,0.50209045,0.4824301,0.5175699,1.1730748,1.1809168,290.92834,1.266793,0.010741976,4.3684149,1.664032,0.45275784,235.40625
mol2390,BrC(c1[nH0]cccc1)C(Br)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,174,9,0.55555558,1.25,4,2.8887124,8.9924784,1102,54,18,48,97.122894,2.0233936,13,8,0.1632653,18,49,4,8,0.1632653,27,0,20.305393,10.428204,11.009629,5.6814094,1,615.14697,35,0,2,19,0,0,0,5,9,0,0,36,26.283728,12.26722,16.450172,7.857738,0,0.32256484,6.1699252,172,1.1690549e-08,3.1444864,-3.1444864,0.099758551,0.11111419,39.740131,89.975357,0,0,18.782692,13.399102,13.399102,24.509808,136.26932,0,0,0,141.40677,7.7675405,0.59864962,0.63875026,0.30741754,0.40135041,0.36124977,0.093932845,290.4946,309.95343,149.17432,194.7552,175.29639,45.580898,3.1440001,-3.142,3.1440001,-3.142,0.099872775,0.11107575,0.59864962,0.63875026,0.30741754,0.40135041,0.36124977,0.093932845,290.4946,309.95343,149.17432,194.7552,175.29639,45.580898,0.099872775,0.11107575,31.219135,14.8104,8.7719831,25.638124,12.088606,7.1282682,8.8551197,60.926308,23.135691,12.4026,2,0,0,1,19,5.6825762,0,0,0,272.65076,177.68047,13.566921,5.8698001,25.385227,45.127995,0,203.74004,5.9423227,0,0,176.00302,8.5606508,108.1786,12.89614,28.342464,42.170757,203.74004,19.746401,11.02699,176.00302,0,91.908188,216.39999,1.0705618,485.24982,574.60205,5.8249998,6.0031185,-313.16245,-2395.8196,86.099571,-10.06113,10.06113,-2.45702,101.37577,24.607067,-17.489826,49.820393,0.32072124,-15.787802,3.5522602,6.8095565,7.1960473,16.265772,67.310219,6.5203805,-313.36505,-2376.1631,118.72166,-10.04918,10.04918,-2.51443,1.257607,13338.33,4.656518,5.5612869,-286.20721,-2365.2651,16.932911,-10.06548,10.06548,-2.44608,681.40607,262.02216,419.38394,395.375,286.0311,823.79761,1317.7043,157.36177,493.90665,0.38453156,0.61546844,0.58023405,0.41976598,1.2089672,1.9338018,484.00864,1.4639821,0.078557231,4.2978926,1.7905625,1.2046161,420.1875
mol1386,O=C1OC(Cc2cc(OC)ccc12)(C(=O)OC)C(=O)OC,133.60001,9,0.44444445,0.80000001,5,2.9303885,8.5323496,838,39,6,35,53.267483,1.5219281,14,8,0.22222222,6,36,3,8,0.22222222,27,0,11.796896,8.9391575,6.0528789,3.1951406,1,294.259,21,0,0,14,0,0,0,0,7,0,0,22,15.620955,9.7925291,9.9787292,4.1388116,0,0.46827638,5.4594316,108,2.2422464,2.1780474,-2.1780474,0.14011097,0.1597317,94.433594,59.64315,0,0,0,14.708499,29.416998,38.973251,0,0,0,0,43.204517,7.5112681,0.67056561,0.31153786,0.17616299,0.32943437,0.68846214,0.15327139,193.05,89.689041,50.715786,94.841286,198.20224,44.125496,2.1789999,-2.178,2.1789999,-2.178,0.13997246,0.15977961,0.67056561,0.31153786,0.17616299,0.32943437,0.68846214,0.15327139,193.05,89.689041,50.715786,94.841286,198.20224,44.125496,0.13997246,0.15977961,17.355371,7.0507812,3.2,13.397159,5.3668728,2.4095767,3.4238498,39.589104,25.842897,7.1606336,3,0,0,0,10,40.700764,0,0,0,174.62634,62.599041,0,0.49287,10.999887,23.236393,80.724098,0,30.233366,125.02001,0,52.929554,0,5.2434282,6.88765,104.58631,10.999887,0,11.614578,0,71.797958,23.236393,106.1516,88.129997,0.82520419,287.8913,356.58932,1.471,6.2433791,-183.32782,-1173.3359,-242.78639,-9.7137403,9.7137403,-0.68022001,69.095161,17.073786,3.0263896,43.219181,0.054532055,-6.2635508,0.94699818,3.3102112,0.4060654,4.4904504,40.192795,6.3518491,-183.98077,-1163.8302,-241.61299,-9.5965996,9.5965996,-0.86870003,0.6157738,3197.1479,3.2962222,6.0328412,-170.41101,-1153.5934,-246.41505,-9.7498398,9.7498398,-0.72446001,512.58777,368.73349,143.85431,392.45712,120.13068,803.47028,313.3147,224.87917,490.15555,0.71935672,0.28064325,0.76563883,0.23436119,1.5674783,0.61124104,298.01093,1.126822,0.1604767,3.2055042,1.7291909,1.2841103,261.14062
mol950,O=C1Nc2c(C)cccc2C(O)=C1C=C1C(=O)N(N=C1c1ccccc1)c1ccccc1,113,13,0.46153846,0.85714287,7,3.477284,9.7438612,2763,57,18,51,76.861862,1.5070953,19,5,0.090909094,18,55,5,6,0.10909091,32,0,17.241041,14.582904,10.14541,8.1427345,0,421.45599,32,0,0,26,0,0,0,3,3,0,0,36,22.241911,17.250347,15.541714,11.510003,0,0.36708876,6.1699252,176,1.3414282,2.3767452,-2.3767452,0.11829635,0.15080042,17.213238,85.990105,6.6995511,8.6190128,10.324173,25.899061,0,57.720928,134.80394,0,9.4210396,0,27.133842,7.9044313,0.81808484,0.6049692,0.089445114,0.18191518,0.39503077,0.092470057,320.4678,236.98419,35.038273,71.261505,154.74515,36.223236,2.3770001,-2.375,2.3770001,-2.375,0.11821624,0.15073684,0.81808484,0.6049692,0.089445114,0.18191518,0.39503077,0.092470057,320.4678,236.98419,35.038273,71.261505,154.74515,36.223236,0.11821624,0.15073684,23.728395,10.318048,4.7662525,15.871352,6.8039894,3.1115227,3.3746409,64.135071,25.326933,12.134994,4,0,0,2,20,36.554882,0,0,5.6825762,261.77008,54.456234,13.566921,4.59372,3.0017917,31.285065,47.724434,25.385227,9.5567245,23.034157,0,252.24802,0,38.839512,12.43475,47.724434,16.663008,28.387018,15.927875,28.767673,247.00458,13.274315,33.326015,82,0.74152309,391.72934,568.3653,5.059,4.1312261,-224.13286,-1812.6392,61.587818,-8.5396004,8.5396004,-1.2970901,126.40084,31.146404,-4.9968414,70.856644,0.15165889,-5.5022187,0.91756797,6.575932,9.9881344,16.752634,75.853485,5.8953171,-224.52827,-1795.4775,19.097281,-8.5892096,8.5892096,-1.19094,0.14950962,8497.6602,4.4902816,3.4193013,-205.46722,-1780.3162,25.0326,-8.7451897,8.7451897,-1.45138,688.04407,385.38895,302.65512,608.25751,79.786575,916.06958,718.80585,82.733849,197.26367,0.56012249,0.43987751,0.88403857,0.11596143,1.3314111,1.0447091,420.3233,1.0605167,0.049648046,4.1099625,2.8688326,0.9157753,397.40625
mol3932,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1ccccc1NC(=O)C)C=Cc1ccccc1NC(=O)C,270,16,0.5,1,8,3.8082829,10.072167,4271,55,18,58,95.934196,1.6540378,22,12,0.2,18,60,6,14,0.23333333,36,0,19.426821,15.082904,10.716527,8.1307678,0,486.48398,36,0,0,26,0,0,0,4,6,0,0,38,26.241911,17.672998,17.150774,11.387013,0,0.32203031,6.2479277,180,1.6417981,2.8901634,-2.8901634,0.09849523,0.11274319,76.486771,84.443459,0,17.238026,25.899061,13.399102,0,65.691597,98.03923,0,0,0,94.995941,0.27378201,0.71757144,0.54358554,0.19995031,0.28242856,0.45641446,0.082478255,341.89908,259.00055,95.269722,134.56789,217.46642,39.298164,2.8900001,-2.8900001,2.8900001,-2.8900001,0.098615915,0.11280277,0.71757144,0.54358554,0.19995031,0.28242856,0.45641446,0.082478255,341.89908,259.00055,95.269722,134.56789,217.46642,39.298164,0.098615915,0.11280277,30.540167,14.963017,9.3134766,21.012146,10.175807,6.2822614,5.9393206,69.641449,29.798553,13.23997,2,0,0,2,22,27.133842,0,0,11.365152,297.02606,120.55936,0,5.7606001,0,60.7103,47.724434,101.87002,12.7423,0,0,176.43184,70.572739,77.679024,13.90982,61.895664,0,101.87002,12.7423,47.048492,176.43184,81.090302,66.652031,149.84,0.77814573,476.46698,625.18365,5.632,8.0959702,-276.37216,-2255.616,53.57732,-8.9255199,8.9255199,-1.63915,134.58417,29.531891,-14.46275,58.139595,0.10352349,0.42676398,2.1174111,6.3758421,2.5743103,38.31591,72.602348,8.4369879,-276.96579,-2237.7432,66.976837,-9.42307,9.42307,-1.6676199,1.6954062,12800.109,5.1294708,7.980453,-252.50955,-2215.7236,12.73906,-8.7368498,8.7368498,-1.73303,769.97046,430.01337,339.95709,539.91528,230.05521,1242.7386,982.47601,90.056274,260.26263,0.55848032,0.44151965,0.70121557,0.29878446,1.6140082,1.2759918,491.83127,1.0971905,0.018471722,4.8441453,2.5847673,0.65837127,443.39062
mol3757,Clc1ccccc1C(O)C1C(=O)N(N=C1C(F)(F)F)c1ccccc1,251,11,0.45454547,0.83333331,6,3.1647742,9.0349255,1376,42,12,37,71.488472,1.9321208,12,5,0.12820514,12,39,2,5,0.12820514,25,0,13.368529,9.350853,7.6544294,5.1873927,1,368.742,25,0,0,17,1,3,0,2,2,0,0,27,18.189871,10.905413,11.803549,7.088335,0,0.42433795,5.7548876,134,1.8062665,2.068501,-2.068501,0.20927329,0.18660462,10.993672,54.258339,0,6.6995511,10.324173,12.949531,9.0455017,36.764713,103.11137,0,45.146946,0,13.566921,7.7675405,0.82727373,0.66432297,0.06868165,0.17272629,0.33567703,0.10404464,256.97458,206.35748,21.334461,53.653667,104.27077,32.319206,2.069,-2.069,2.069,-2.069,0.20927985,0.18656355,0.82727373,0.66432297,0.06868165,0.17272629,0.33567703,0.10404464,256.97458,206.35748,21.334461,53.653667,104.27077,32.319206,0.20927985,0.18656355,19.753086,7.9349999,4.1352797,15.516594,6.1661944,3.1875162,3.8271334,45.576515,20.085484,8.7969275,3,0,0,1,18,22.987961,0,0,0,234.02515,26.348633,13.566921,4.0764999,28.387018,15.775047,23.862217,0,7.5963712,16.663008,0,162.28926,6.4686494,86.785728,8.7770796,23.862217,86.928574,15.172104,9.6542244,6.2573543,158.78867,8.0155315,39.148643,52.900002,0.89128375,310.62827,413.72009,3.9287601,3.4557126,-226.52361,-1506.5925,-122.04695,-9.2500496,9.2500496,-0.80080998,67.938744,14.676423,-0.86672157,39.18507,0.18290749,-3.9040365,0.44752717,4.8846622,1.322279,8.562149,40.051792,5.0374522,-225.19524,-1491.4531,-132.72569,-9.48211,9.48211,-0.84996998,0.44591451,4260.6699,3.3992071,3.2932639,-205.86423,-1468.8936,-141.54839,-9.2807503,9.2807503,-0.99720001,519.5921,217.38911,299.89865,460.26083,59.331276,449.77808,620.4903,82.509521,170.7122,0.41838419,0.57718092,0.88581181,0.11418818,0.86563689,1.1941873,325.45255,1.2380384,0.2798146,2.7760029,1.8834701,1.4684361,297.84375
mol334,Brc1oc(cc1)C=CC(=O)c1occc1,77,9,0.44444445,0.80000001,5,3.0020142,7.4699707,412,15,10,22,35.647377,1.6203352,7,3,0.13043478,10,23,2,4,0.17391305,11,0,9.2301579,6.0414519,5.0608883,3.0267091,1,267.078,15,0,1,11,0,0,0,0,3,0,0,16,10.673362,7.2591486,7.2540202,4.3745747,0,0.59002918,5,74,1.6527549,1.2842197,-1.2842197,0.17203952,0.35795155,0,44.097198,12.723906,16.960707,8.458519,0,0,117.15427,0,0,0,0,13.566921,5.0075121,0.87597799,0.62269717,0.085215926,0.12402198,0.37730283,0.038806058,190.93608,135.7287,18.574432,27.032953,82.240334,8.458519,1.286,-1.285,1.286,-1.285,0.1718507,0.35797665,0.87597799,0.62269717,0.085215926,0.12402198,0.37730283,0.038806058,190.93608,135.7287,18.574432,27.032953,82.240334,8.458519,0.1718507,0.35797665,11.484375,5.3650794,3.2256,8.9118509,4.0810018,2.4136624,2.4246187,29.483551,13.732449,6.0201173,1,0,0,0,8,13.566921,0,0,0,160.53429,38.885258,0,3.6045001,0,5.6876111,0,0,34.759857,19.014692,0,113.4407,17.643185,45.954094,5.9204502,42.876907,0,0,10.897642,5.3183503,108.12235,23.330795,45.954094,43.349998,0.96485794,217.96904,276.80551,2.5050001,3.4891448,-122.07169,-595.67072,12.72525,-9.04214,9.04214,-0.93695998,23.05871,8.7611732,1.8063853,8.9328089,0.069537133,-7.2249584,-0.72852397,1.1905794,0.090755701,4.8331361,7.1264234,3.4340427,-122.1357,-593.01538,-26.485331,-9.0899496,9.0899496,-0.68893999,1.0754677,3893.3452,3.8180568,2.8028867,-114.56915,-584.31677,-4.3330898,-9.1171904,9.1171904,-0.87124002,437.77472,189.66721,248.10753,387.58847,50.186264,243.91203,318.81818,58.440315,74.906136,0.43325299,0.56674701,0.88536054,0.11463947,0.55716336,0.72826993,236.24297,1.2815259,0.031234521,3.2094133,1.281987,0.56720895,208.40625
mol329,O=C1CC(c2ccccc21)c1ccccc1,76.5,8,0.5,1,4,2.729423,7.7132759,409,24,12,28,32.983028,1.1779653,12,1,0.033333335,12,30,1,1,0.033333335,17,0,8.8888578,8.4806099,5.5313101,5.3271856,0,208.25999,16,0,0,15,0,0,0,0,1,0,0,18,10.957819,9.957819,7.8601732,7.2828231,0,0.58587331,5.1699252,86,1.7104039,0.89214265,-0.89214265,0.1841965,0.327324,23.706011,38.388474,0,8.458519,0,0,0,4.4170794,110.29414,0,0,0,13.566921,0,0.93176663,0.64516121,0.068233378,0.068233378,0.35483882,0,185.26422,128.27814,13.566921,13.566921,70.553001,0,0.89099997,-0.89099997,0.89099997,-0.89099997,0.18406285,0.32772166,0.93176663,0.64516121,0.068233378,0.068233378,0.35483882,0,185.26422,128.27814,13.566921,13.566921,70.553001,0,0.18406285,0.32772166,11.111111,4.704,2.0799999,7.5352058,3.0985086,1.340252,1.4592439,35.203514,14.076484,6.4994211,1,0,0,0,14,13.566921,0,0,0,166.9191,8.458519,0,3.4049001,0,5.6876111,0,0,33.418941,0,4.4107962,158.78867,18.868406,0,6.3674502,23.862217,0,0,13.967521,0,177.65706,5.6876111,0,17.07,0.68413389,198.83115,304.41409,3.2720001,3.1373279,-104.29835,-629.15765,17.5441,-9.5820103,9.5820103,-0.36085999,45.926029,8.5147352,-0.042414937,30.345987,0.0054589626,-1.2012767,-0.13370928,3.4413073,0.048262343,3.752248,30.388403,3.0082238,-104.44412,-625.76001,12.87916,-9.4343204,9.4343204,-0.46281001,0.53518718,1733.3887,2.884995,2.9687586,-97.786423,-617.28845,11.68964,-9.7217503,9.7217503,-0.44606,418.44302,239.95305,178.48997,384.0116,34.431416,213.79817,159.03456,61.463081,54.763607,0.57344258,0.42655739,0.91771543,0.0822846,0.51093733,0.38006264,234.32649,0.95855016,0.19104972,2.6175518,1.4822673,1.1441119,217.26562
mol1772,c1ccc(cc1)C=Cc1cccc(c1)C=Cc1ccccc1,150,14,0.5,1,7,3.5700679,8.5812216,1267,27,18,40,39.710979,0.99277443,18,4,0.095238097,18,42,2,6,0.14285715,22,0,12.392304,12.392304,7.4641018,7.4641018,0,282.38599,22,0,0,22,0,0,0,0,0,0,0,24,15.037323,15.037323,10.898979,10.898979,0,0.46637034,5.5849624,108,1.321842,1.1188543,-1.1188543,0.056245361,0.055166285,0,76.776947,0,0,0,0,0,21.089062,208.33337,0,0,0,0,0,1,0.74925834,0,0,0.25074169,0,306.19937,229.42242,0,0,76.776947,0,1.117,-1.12,1.117,-1.12,0.056401074,0.055357143,1,0.74925834,0,0,0.25074169,0,306.19937,229.42242,0,0,76.776947,0,0.056401074,0.055357143,16.84375,9.333333,5.8641977,10.934377,5.9212909,3.6586442,2.9429829,50.722275,19.677727,9.4295578,0,0,0,0,22,0,0,0,0,293.38705,0,0,6.0274,0,0,0,0,12.7423,0,0,247.00458,70.572739,0,9.7181997,0,0,0,12.7423,0,247.00458,70.572739,0,0,0.6349591,306.19937,444.73099,7.8346,0.0064807408,-132.79831,-886.02161,100.7659,-8.7086401,8.7086401,-0.31652999,70.430305,2.9486988,0.020995477,53.253067,0.048596628,-0.78482252,0.50201905,4.5916271,0.18945789,9.086298,53.232071,0.0080622574,-132.89388,-880.49042,101.67907,-8.6300402,8.6300402,-0.35646001,0.0021972279,7164.5464,5.0370097,0.019748418,-124.95979,-870.75964,102.05317,-8.8519497,8.8519497,-0.43312001,595.85114,307.20758,288.64352,595.85114,0,343.15088,323.28076,18.564053,19.870115,0.51557773,0.48442224,1,0,0.57590038,0.54255289,346.83829,0.87156171,0.0041819392,5.0091782,1.8020535,0.32393309,324
mol1864,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C1OC1)C1OC1,153.5,7,0.42857143,0.75,4,2.7163601,8.0872231,557,29,6,26,47.482376,1.8262453,8,4,0.14285715,6,28,2,4,0.14285715,20,0,9.0675316,5.7236147,5.2748127,3.0485475,1,252.18199,18,0,0,10,0,0,0,2,6,0,0,20,12.861443,6.2925286,8.575387,3.7828231,0,0.53921634,5.321928,100,1.7680765,1.803774,-1.803774,0.15704669,0.20322078,0,88.753723,9.8098574,0,0,13.399102,0,12.254904,0,0,0,0,67.862099,5.0075121,0.56228149,0.43191296,0.36973283,0.43771848,0.56808704,0.067985654,110.81849,85.124512,72.869606,86.268707,111.96268,13.399102,1.803,-1.803,1.803,-1.803,0.15696062,0.20354964,0.56228149,0.43191296,0.36973283,0.43771848,0.56808704,0.067985654,110.81849,85.124512,72.869606,86.268707,111.96268,13.399102,0.15696062,0.20354964,13.005,4.8355556,2.1768708,9.9856777,3.6503737,1.6227398,2.0250807,29.946344,15.089656,5.547565,2,0,0,0,10,5.0075121,0,0,0,105.12412,81.2612,0,1.8365999,0,14.171232,21.999775,143.72253,6.37115,0,0,35.286369,12.937299,5.513495,5.7358799,36.171009,0,101.87002,19.308449,5.513495,35.286369,41.852516,0,116.7,0.94125384,197.0872,267.92136,1.564,5.0099473,-161.16949,-897.08905,35.766991,-11.20953,11.20953,-1.83825,41.01162,7.4604712,-8.8172312,15.54935,0.072385907,-11.481831,-0.88966906,4.2014446,0.70178032,14.617637,24.366581,5.1997876,-161.67659,-888.75775,39.537609,-11.1459,11.1459,-2.01174,1.174981,2336.1741,3.0436561,5.157032,-146.80357,-873.14532,6.0459199,-11.31086,11.31086,-1.88855,424.93982,231.10765,193.83218,232.52573,192.41411,416.6871,349.4794,37.275478,67.207687,0.54385972,0.45614028,0.54719681,0.45280316,0.98057908,0.82242095,240.29414,1.2772751,0.086627297,2.5018632,1.8099231,0.73636132,197.4375
mol2229,O=NN(C)C1=CC(=O)C2(C)CCC1C2(C)C,167,7,0.42857143,0.75,4,2.4906337,7.746418,371,33,0,34,50.895538,1.4969275,18,6,0.17142858,0,35,3,6,0.17142858,32,0,10.279838,8.5689144,5.6740208,4.416502,0,222.28799,16,0,0,12,0,0,0,2,2,0,0,17,12.137828,8.8533716,7.342371,4.7389817,0,0.56510133,5.0874629,90,2.3183541,0.91700476,-0.91700476,0.17899776,0.31844747,114.7047,18.889111,0,8.458519,0,0,0,17.402626,56.243034,16.965525,0,0,13.566921,0,0.94490153,0.42309189,0.05509847,0.05509847,0.57690811,0,232.66351,104.1781,13.566921,13.566921,142.05234,0,0.91900003,-0.91600001,0.91900003,-0.91600001,0.17845485,0.31877729,0.94490153,0.42309189,0.05509847,0.05509847,0.57690811,0,232.66351,104.1781,13.566921,13.566921,142.05234,0,0.17845485,0.31877729,12.456747,3.75,1.5157645,10.38765,3.0863533,1.2352654,2.0037475,36.926273,22.253725,6.0957522,3,0,0,0,10,45.15617,0,0,0,171.75883,15.158071,0,2.5086999,0,8.6894026,23.862217,24.098869,4.4107962,55.355972,0,17.643185,37.736813,99.978043,6.1259999,23.862217,22.703829,28.509665,2.7567475,0,55.379993,5.6876111,132.87523,49.740002,0.72400773,246.23044,307.02432,1.76,3.2176526,-122.96773,-758.78217,18.15918,-8.77215,8.77215,0.12747,395.87323,214.96693,-0.82002348,88.963318,0.30428484,-2.6583161,-2.1271033,69.483475,0.098393664,24.611534,89.717499,2.6686351,-123.26129,-788.93127,75.353378,-6.2997198,6.2997198,-2.2915201,0.93808645,1521.0409,2.6158476,4.4233737,-113.10893,-772.48029,4.3367701,-9.7621002,9.7621002,-0.50382,408.95819,288.039,120.9192,378.86444,30.093748,264.70786,110.76199,167.11981,153.94586,0.70432383,0.29567617,0.92641366,0.073586367,0.6472736,0.27083936,241.22069,1.0191584,0.50432009,2.0161164,1.4921993,1.4317551,218.10938
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mol1293,O=[N+]([O-])c1ccc(cc1)C=NO,129.5,8,0.5,1,4,2.7351544,6.8169379,215,14,6,18,33.142502,1.8412502,6,3,0.16666667,6,18,2,4,0.22222222,10,0,6.0448885,3.8867514,3.1569965,2.1100423,0,166.136,12,0,0,7,0,0,0,2,3,0,0,12,8.9746914,4.6902347,5.736382,3.0412414,0,0.65002245,4.5849624,54,2.2343707,1.0236183,-1.0236183,0.26490504,0.25979573,24.509808,42.10088,0,0,10.324173,6.6995511,0,26.718348,0,10.885262,0,0,45.097191,0,0.62653178,0.49719357,0.27112234,0.37346822,0.50280643,0.10234588,104.21429,82.700798,45.097191,62.120914,83.634415,17.023724,1.026,-1.023,1.026,-1.023,0.26413256,0.26001954,0.62653178,0.49719357,0.27112234,0.37346822,0.50280643,0.10234588,104.21429,82.700798,45.097191,62.120914,83.634415,17.023724,0.26413256,0.26001954,10.083333,4.8888888,3.1141868,6.7430162,3.1344228,1.9308385,1.7612885,20.926758,7.8152418,4.1576867,2,0,0,1,7,10.885262,0,0,0,89.770058,40.6306,16.965525,1.4029,0,7.0856161,42.818459,50.935009,3.185575,19.399862,0,70.572739,0,2.7567475,4.3319201,7.0856161,19.399862,76.539108,3.185575,2.7567475,70.572739,0,17.214357,78.410004,0.85617173,166.33521,194.04518,2.0139999,5.0717859,-101.85957,-447.2775,28.73127,-10.04448,10.04448,-1.4247,30.019777,4.2773981,-1.240748,22.926514,4.7480669e-05,-8.9351263,1.0602316,1.7539786,0.13281141,0.0016067537,24.167261,5.174603,-102.13297,-445.57462,32.48922,-9.9940996,9.9940996,-1.55181,1.0711247,1417.4558,2.9209418,5.1617675,-92.031662,-431.90421,22.472799,-10.22742,10.22742,-1.50176,339.3718,181.6711,157.70068,193.08847,146.28331,186.39455,161.32779,23.970423,25.066755,0.53531587,0.46468413,0.56895852,0.43104148,0.54923409,0.47537187,173.52211,1.15485,5.1915526e-06,2.6210558,1.3051918,0.0059720702,143.85938
mol2820,O=C1N(CCOCC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)c2ccccc21,193.5,18,0.5,1,9,4.0148153,9.6685619,3678,47,6,55,94.210083,1.7129107,23,17,0.30357143,6,56,6,17,0.30357143,44,0,17.199015,11.999636,9.6875067,5.5974059,0,449.41599,32,0,0,20,0,0,0,3,9,0,0,33,23.836134,13.137464,15.111969,6.7852583,0,0.3448742,6.044394,156,1.6679389,3.8607292,-3.8607292,0.073092245,0.095478542,38.559017,83.745331,21.243214,17.238026,46.547409,55.316059,0,51.958797,24.509808,0,0,0,81.401527,18.312618,0.54064947,0.40148127,0.22722633,0.4593505,0.59851873,0.23212416,237.2542,176.18275,99.714142,201.57761,262.64905,101.86346,3.8610001,-3.862,3.8610001,-3.862,0.073038071,0.09554635,0.54064947,0.40148127,0.22722633,0.4593505,0.59851873,0.23212416,237.2542,176.18275,99.714142,201.57761,262.64905,101.86346,0.073038071,0.09554635,28.23875,13.777778,8.6280994,21.820412,10.55198,6.566627,7.1952667,61.054237,36.107761,10.976925,9,0,0,6,14,56.771439,0,0,11.365152,206.49205,81.215126,54.267685,-0.76190001,36.0215,39.650375,114.41269,111.06255,54.095581,0,0,70.572739,37.736813,33.326015,10.6669,154.17319,3.1243138,86.791954,14.335087,0,108.30955,96.818161,33.326015,179.41,0.82881647,438.83182,542.23822,-0.634,9.8440914,-276.7637,-2004.1544,-315.00879,-10.52117,10.52117,-1.26316,69.80307,24.187943,-6.2904468,37.557827,1.0115153,-9.8354521,0.14452216,5.0862231,14.184264,1.8150381,43.848274,9.7657719,-277.71213,-1988.1656,-316.04279,-10.40086,10.40086,-1.30316,1.4669689,16150.543,5.9947257,8.7053041,-253.90036,-1971.1171,-339.32394,-10.13617,10.13617,-1.29904,723.79248,422.89667,300.89584,419.78546,304.00702,1632.804,1162.0597,122.00082,470.74429,0.58427888,0.41572112,0.57998043,0.4200196,2.2559006,1.605515,452.93982,1.134486,0.054026723,5.6025681,1.7519857,1.3022412,396.14062
mol387,o1c(ccc1C(c1ccc(cc1)C(c1oc(cc1)CC)c1oc(cc1)CC)c1oc(cc1)CC)CC,80.5,15,0.46666667,0.875,8,3.732204,10.071667,4094,55,26,70,88.076073,1.2582296,34,14,0.1891892,26,74,0,14,0.1891892,48,0,21.544325,19.911331,13.071786,11.438793,0,482.62,36,0,0,32,0,0,0,0,4,0,0,40,25.070339,22.241911,17.626387,14.3604,0,0.33426812,6.321928,192,1.2623653,2.53511,-2.53511,0.047310334,0.18284249,120.11298,59.715405,67.668152,0,0,0,0,102.45631,124.01032,0,0,0,0,10.015024,0.97930688,0.48862049,0.020693131,0.020693131,0.51137954,0,473.96317,236.48166,10.015024,10.015024,247.49654,0,2.53,-2.5320001,2.53,-2.5320001,0.047430828,0.18325435,0.97930688,0.48862049,0.020693131,0.020693131,0.51137954,0,473.96317,236.48166,10.015024,10.015024,247.49654,0,0.047430828,0.18325435,27.5625,12.901786,6.2702169,20.07918,9.3077021,4.4926577,5.1914172,82.198959,44.833038,14.523279,0,0,0,0,24,0,0,0,0,379.40387,77.683182,0,8.6684799,0,0,0,0,49.961716,113.50301,8.8215923,211.71822,0,133.30406,14.0676,38.029385,0,0,58.78331,0,287.19183,0,133.30406,52.560001,0.68566036,483.97818,703.87616,6.7600002,0.72108114,-253.33356,-2311.2966,5.4567199,-8.7627296,8.7627296,0.22994,23.861231,5.0830522,-3.9088254,25.166883,0.015437391,-2.6685512,0.51740605,4.8958311,0.58101976,-11.81738,29.07571,0.9478845,-254.07141,-2299.5496,-56.592258,-8.8777704,8.8777704,-0.0078099999,0.90878785,11945.076,4.9749851,0.34998715,-237.93431,-2285.801,-32.529598,-8.9443102,8.9443102,0.092030004,898.26611,635.10016,263.16595,885.30029,12.965824,1606.8033,666.33618,371.9342,940.46716,0.70702899,0.29297104,0.98556572,0.01443428,1.7887833,0.74180269,566.24463,0.9454447,0.095763639,4.319952,3.2603469,1.3368394,510.46875
mol1048,BrC(c1ccccc1)C(=O)c1ccc2CCc3cccc1c32,118,10,0.5,1,5,3.1272647,8.6346369,997,38,16,37,47.707855,1.2894014,15,3,0.075000003,17,40,1,3,0.075000003,22,0,13.637276,11.265066,8.4378586,7.0998411,1,351.24298,22,0,1,20,0,0,0,0,1,0,0,25,15.104083,13.104083,10.75402,9.5993195,0,0.47938794,5.643856,122,1.4704711,1.112111,-1.112111,0.16316108,0.26120999,19.270084,46.919247,0,8.458519,0,0,0,28.445324,166.17389,0,0,0,13.566921,0,0.95203221,0.73607183,0.047967788,0.047967788,0.26392815,0,269.26706,208.18613,13.566921,13.566921,74.64785,0,1.113,-1.11,1.113,-1.11,0.16262354,0.26126125,0.95203221,0.73607183,0.047967788,0.047967788,0.26392815,0,269.26706,208.18613,13.566921,13.566921,74.64785,0,0.16262354,0.26126125,15.5232,6.4814816,2.8106508,12.283291,5.0674729,2.1783907,2.8293295,49.053894,18.646105,9.3127604,1,0,0,0,20,13.566921,0,0,0,248.83023,8.458519,0,5.3527398,0,5.6876111,0,0,36.604515,37.736813,0,181.57777,4.2803254,45.954094,9.3907499,23.862217,0,0,17.022625,5.1459289,214.16866,5.6876111,45.954094,17.07,0.81713289,282.83398,429.84805,5.6859999,3.6624498,-149.15311,-1023.3177,45.079849,-8.7458096,8.7458096,-0.69129997,78.277626,13.278289,1.3924181,47.491276,0.0029828786,-2.0878286,0.70643723,5.5934663,0.085846484,11.205176,46.098858,3.2381959,-149.06265,-1016.3764,35.06683,-8.7990904,8.7990904,-0.78707999,0.65833956,4625.4688,3.6288919,3.6784368,-140.79581,-1008.3599,36.515049,-8.8283701,8.8283701,-0.86405998,539.51648,264.12637,275.39011,521.45508,18.061363,293.97266,305.68301,11.263723,11.710354,0.48956129,0.51043874,0.96652305,0.033476945,0.5448817,0.56658697,328.76767,1.1342998,0.051947623,3.6887014,1.7342393,0.84072959,309.65625
mol2562,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OC)NCCc1ccccc1NC(=O)C,180.5,10,0.60000002,1.5,4,2.9872856,8.7869215,998,45,12,52,95.824669,1.8427821,19,13,0.25,12,52,5,13,0.25,35,0,17.341404,10.878315,8.9496508,4.8356042,0,465.375,33,0,0,18,0,0,0,5,10,0,0,33,25.129028,12.275657,15.471341,6.4350882,0,0.32984608,6.044394,154,1.539507e-08,3.6164219,-3.6164219,0.099667326,0.096614018,93.494911,74.982384,0,17.238026,31.732224,6.6995511,32.598614,23.164757,36.764713,0,0,13.566921,115.36006,10.545078,0.53852081,0.43714291,0.30576107,0.46147916,0.56285709,0.15571812,245.64479,199.40154,139.47206,210.50246,256.7457,71.030388,3.6159999,-3.6140001,3.6159999,-3.6140001,0.099557519,0.096568897,0.53852081,0.43714291,0.30576107,0.46147916,0.56285709,0.15571812,245.64479,199.40154,139.47206,210.50246,256.7457,71.030388,0.099557519,0.096568897,31.030304,15.884297,11.072664,22.744045,11.521337,7.9702358,7.940661,57.869068,29.690933,10.906868,3,0,0,3,14,27.133842,0,0,11.365152,210.31848,171.70267,13.566921,2.66027,43.395977,51.843021,34.862103,171.2446,3.185575,54.252274,0,105.85911,0,73.458649,11.29274,79.981171,25.385227,170.81578,8.4290028,29.037741,124.72751,31.014997,68.709885,225.12,0.8778398,456.14725,530.13654,2.529,1.3895557,-294.6691,-2200.5527,-100.44439,-9.0394602,9.0394602,-2.2662799,71.040329,17.148886,-25.188681,39.37162,0.11389151,-12.874246,2.7226253,5.7216039,4.3847866,5.9617023,64.560303,0.69368726,-295.55927,-2184.3442,-54.986599,-9.0297403,9.0297403,-2.4758401,0.61948949,12325.349,5.1463351,1.4817115,-267.34155,-2156.7295,-147.44933,-9.0509796,9.0509796,-2.25158,702.74139,394.59152,308.14987,387.5675,315.17389,1426.843,1113.6537,86.441666,313.18936,0.56150317,0.43849683,0.55150801,0.44849199,2.0303955,1.5847275,462.46283,1.2122099,0.042844355,4.750001,1.9305495,0.98319685,383.90625
mol4121,SC=1=Nc2ccccc2N=1,303,5,0.40000001,0.66666669,3,2.1091723,6.3333778,108,11,0,15,25.342234,1.6894822,5,1,0.0625,0,16,4,1,0.0625,12,0,6.0454693,3.809401,3.3925979,1.8273503,1,149.19701,10,0,0,7,0,0,0,2,0,0,1,11,6.9746914,4.5604777,4.8601732,2.6498299,0,0.76016748,4.4594316,52,2.0176353,0.78394127,-0.78394127,0.32150662,0.30307898,0,30.460646,7.7810974,0,0,13.166624,0,24.509808,24.509808,26.362989,0,11.365152,0,0,0.82243437,0.62789655,0.082263105,0.1775656,0.37210342,0.0953025,113.62435,86.747757,11.365152,24.531776,51.408367,13.166624,0.63200003,-0.63200003,0.63200003,-0.63200003,0.18670887,0.29746836,1,0.62789655,0,0,0.37210342,0,138.15613,86.747757,0,0,51.408367,0,0.18670887,0.29746836,6.6942148,2.5599999,1.2409972,5.203125,1.9272916,0.91001558,1.0027939,20.753965,10.386035,4.1574125,2,0,0,0,6,11.365152,0,0,0,107.78511,13.399102,0,1.15679,0,5.513495,0,1.9183003,0,79.678169,0,70.572739,0,0,4.5380001,0,33.57106,1.9183003,0,0,70.572739,5.513495,46.107109,63.52,0.81716484,138.15613,182.57884,1.3099999,0.9450106,-68.095016,-305.81998,110.16061,-9.0658503,8.5183296,-5.5419698,41.946732,29.424719,-1.1976794,11.580993,3.6095e-05,-1.9799931,-1.3202503,2.2611156,0.031130567,0.00011993227,12.778672,1.4776562,-69.667381,-308.10449,79.933899,-9.2598,8.8404198,-5.7637901,0.34614563,805.10248,2.3229804,2.7559719,-61.329845,-293.18115,96.918159,-9.1502504,8.9793997,-6.05374,314.98221,144.66702,170.3152,270.21317,44.769058,113.41895,133.86774,25.64817,20.448795,0.45928633,0.54071367,0.85786802,0.14213201,0.36008048,0.42500097,152.82845,1.0716732,2.073938e-07,2.2788942,1.2794915,0.00103782,139.21875
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mol2503,O=C(NC)NC(=O)C,178,5,0.40000001,0.66666669,3,2.2083943,5.6321611,71,6,0,16,28,1.75,8,5,0.33333334,0,15,2,5,0.33333334,13,0,4.8164964,3,2.1582482,0.5,0,116.12,8,0,0,4,0,0,0,2,2,0,0,7,6.5689139,3.1547005,3.6639025,0.57735026,0,0.75787848,3.8073549,30,3.1606517,1.1402599,-1.1402599,0.28267938,0.29899257,67.578682,0,0,17.238026,12.949531,0,17.440542,0,0,0,0,13.566921,13.703812,0.13689101,0.59472752,0.1921799,0.1921799,0.40527251,0.80782008,0.2130926,84.816711,27.407623,27.407623,57.797699,115.20678,30.390074,1.1390001,-1.14,1.1390001,-1.14,0.28270411,0.29912281,0.59472752,0.1921799,0.1921799,0.40527251,0.80782008,0.2130926,84.816711,27.407623,27.407623,57.797699,115.20678,30.390074,0.28270411,0.29912281,8,3.9375,5,6.1857958,2.9159999,3.5639999,2.2547226,16.178345,11.981656,2.8946779,2,0,0,2,2,27.133842,0,0,11.365152,63.307911,30.390074,0,-0.5381,36.0215,10.088739,23.862217,0,0,32.897186,0,0,0,57.188232,2.82724,47.724434,0,36.0215,0,0,0,10.088739,66.223206,58.200001,0.79238635,142.61441,146.54468,-0.83600003,2.2160096,-72.748421,-288.27411,-80.515411,-10.00462,10.00462,0.56800997,4.0333652,3.8140194,-9.2712202,-0.51119065,0.0031230219,-3.1641886,-0.089250192,0.20126708,1.0774467,0.61539638,8.7600298,2.0621758,-73.037323,-286.76819,-80.248718,-10.40282,10.40282,0.51612002,0.39441854,496.57922,2.0679533,2.5019755,-65.48056,-279.04581,-90.34594,-9.4252996,9.4252996,0.35804,296.91919,236.5215,60.397701,200.75203,96.16716,269.39798,68.853378,176.12379,200.5446,0.79658538,0.2034146,0.6761167,0.32388327,0.90731078,0.23189266,141.48492,1.0270425,0.036069658,2.3489878,0.99316597,0.44612008,113.0625
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mol3139,Nc1[nH0][nH0](c2[nH0]c3ccccc3[nH0]c21)c1ccccc1,210,10,0.5,1,5,3.0112572,8.3590336,757,33,19,31,45.313339,1.4617206,11,2,0.05882353,21,34,0,2,0.05882353,13,0,10.562357,8.1961527,6.2919564,4.2380338,0,261.28799,20,0,0,15,0,0,0,5,0,0,0,23,13.526733,9.828063,9.8264999,6.1329932,0,0.51481563,5.523562,112,1.5021385,1.5496187,-1.5496187,0.11868461,0.18294401,0,58.487129,23.937576,22.381124,0,0,0,49.019615,61.274521,0,9.4210396,11.365152,6.6511192,0,0.92571753,0.56787741,0.074282482,0.074282482,0.43212256,0,224.52101,137.73145,18.016272,18.016272,104.80583,0,1.55,-1.55,1.55,-1.55,0.11870968,0.18258065,0.92571753,0.56787741,0.074282482,0.074282482,0.43212256,0,224.52101,137.73145,18.016272,18.016272,104.80583,0,0.11870968,0.18258065,13.648394,5.6528926,2.4934359,8.7991657,3.551146,1.5367697,1.5623561,39.234722,15.985277,7.6130166,3,0,0,1,9,20.786192,0,0,17.742489,142.27646,49.179329,0,2.5509,32.897186,52.010635,0,0,0,0,0,169.69313,0,2.3279202,7.8578401,0,52.010635,0,0,13.232388,191.68585,0,0,69.620003,0.74769694,242.53728,349.45709,3.0901201,1.9019388,-134.54396,-868.6449,172.49403,-8.2076197,8.2076197,-1.12082,63.813114,8.3127623,2.6931651,49.155109,0.00011353548,-1.8206568,1.7133617,4.6314135,0.45338747,0.00035526438,46.461945,2.1261134,-134.70341,-868.80786,147.86433,-8.4199104,8.4199104,-1.25049,0.35888374,2974.5103,3.3740227,1.8455096,-119.47513,-843.13672,130.61559,-8.1291399,8.1291399,-1.39669,477.19955,281.2587,195.94087,453.56375,23.635818,435.95096,303.70837,85.31781,132.2426,0.58939427,0.41060573,0.95046973,0.04953026,0.91356111,0.63643891,266.48328,1.0254128,2.2370185e-07,3.3323646,2.0964093,0.0015761128,254.8125
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mol1404,O=C(O)CC(O)(CC(=O)O)C(=O)O.NN(CCC(C)CCCC(=C)C)c1ccc(C)cc1,134.5,13,0.76923078,3.3333333,3,3.3182998,8.6809483,1124,38,6,68,102.13676,1.5020112,36,21,0.31343284,6,67,4,22,0.3283582,57,0,19.081768,15.043606,10.391368,8.0865345,1,452.548,32,0,0,23,0,0,0,2,7,0,0,31,24.896976,16.319626,14.762451,9.4794178,0,0.32961199,5.9541965,144,3.0215197e-08,3.4244058,-3.4244058,0.085434213,0.11025304,122.26114,42.994942,17.238026,0,41.296692,44.125496,0,88.1091,78.677147,0,0,0,51.090347,31.070162,0.67576963,0.48164937,0.15895991,0.32423037,0.51835066,0.16527045,349.28036,248.94676,82.160507,167.58269,267.91629,85.422188,3.4219999,-3.4230001,3.4219999,-3.4230001,0.085622445,0.11042945,0.67576963,0.48164937,0.15895991,0.32423037,0.51835066,0.16527045,349.28036,248.94676,82.160507,167.58269,267.91629,85.422188,0.085622445,0.11042945,32,16.597263,15.526472,26.415377,13.611414,12.674634,11.235957,72.298546,42.22945,12.208097,8,0,0,8,19,0,0,0,0,302.64386,50.82505,116.4494,3.1992199,61.161682,23.236393,71.586647,94.595261,7.5963712,3.185575,0,70.572739,113.21043,134.83559,12.22496,71.586647,25.385227,83.568268,6.37115,35.531414,183.78317,41.675972,132.07884,161.39,0.72809839,516.86304,621.54785,2.0780001,5.5876207,-264.45892,-2211.3328,-285.54926,-8.4398098,8.4398098,-0.10701,61.54966,19.122766,-8.1136007,50.294552,0.14175393,-8.5397806,1.2035636,6.4033699,13.805984,-15.616343,58.408154,5.0022912,-265.41318,-2172.5417,-244.06219,-8.4204998,8.4204998,-0.079970002,1.1194307,12180.864,5.1880808,5.9941778,-245.52319,-2178.0598,-293.09509,-8.5472898,8.5472898,-0.11144,780.00659,483.27914,296.72742,555.34015,224.66646,1653.7812,1015.698,186.55173,638.08331,0.61958343,0.38041657,0.71196848,0.28803149,2.1202145,1.3021659,531.8808,1.0025293,0.15394475,4.3459306,2.2452121,1.7051604,451.40625
mol1842,O=C1CCC2C3CCC4CC5(OCCO5)CCC4(C)C3CCC12C,152.5,11,0.45454547,0.83333331,6,3.1628296,8.8797045,1190,50,0,56,68.218323,1.2181844,32,2,0.033333335,0,60,1,2,0.033333335,59,0,15.312321,14.087576,10.281424,9.0917006,0,332.48398,24,0,0,21,0,0,0,0,3,0,0,28,16.57914,14.164926,11.469527,9.18507,0,0.46012789,5.8073549,148,1.4082174,1.5212669,-1.5212669,0.11202696,0.22766382,145.53474,46.96413,8.458519,1.1085443,0,0,0,52.207878,37.495354,0,0,0,13.566921,5.0075121,0.94014883,0.34889609,0.059851184,0.059851184,0.65110391,0,291.76917,108.27766,18.574432,18.574432,202.06595,0,1.52,-1.5190001,1.52,-1.5190001,0.1118421,0.22778143,0.94014883,0.34889609,0.059851184,0.059851184,0.65110391,0,291.76917,108.27766,18.574432,18.574432,202.06595,0,0.1118421,0.22778143,16.193878,5.2608695,2.1348457,15.577006,5.0516081,2.0473478,3.2787056,60.703377,39.772625,9.2742395,3,0,0,0,20,18.574432,0,0,0,255.153,8.458519,0,4.3413,0,5.6876111,45.861992,41.852516,17.643185,0,0,0,169.81564,66.652031,9.1368999,45.861992,0,17.643185,0,0,169.81564,47.540127,66.652031,35.529999,0.69277602,310.3436,479.92999,4.4809999,3.3174269,-177.47821,-1531.3964,-160.84473,-10.00782,10.00782,1.01815,103.95348,24.589945,-2.0628045,41.809597,0.01326047,-4.3406858,0.33088428,9.0931711,0.027398607,28.116623,43.872398,2.992054,-178.03131,-1507.4033,-109.0007,-10.37553,10.37553,0.78953999,0.67935622,4863.9888,3.8248193,3.2136381,-167.5722,-1509.2241,-148.77301,-10.25038,10.25038,0.90562999,546.08331,450.39981,95.683517,502.98428,43.09906,684.60773,145.34326,354.71631,539.26447,0.82478219,0.17521779,0.92107606,0.078923963,1.2536689,0.26615584,356.20422,0.95067579,0.12464848,3.4500647,1.4682742,1.2180657,349.73438
mol3323,O=C1CCC2C3CCC4CC(OCc5ccccc5)CCC4(C)C3CCC12C,220,15,0.46666667,0.875,8,3.6082549,9.2852936,2097,54,6,64,73.671265,1.1511135,36,5,0.073529415,6,68,1,5,0.073529415,61,0,17.661068,16.84457,11.693829,10.965327,0,380.57199,28,0,0,26,0,0,0,0,2,0,0,32,19.35516,17.648054,13.504804,12.019205,0,0.40790597,6,162,1.2235696,1.5744824,-1.5744824,0.088582203,0.2362496,128.13213,53.979309,8.458519,0,0,0,0,71.819046,98.769875,0,0,0,13.566921,2.503756,0.95739818,0.49481702,0.04260185,0.04260185,0.50518298,0,361.15887,186.65959,16.070677,16.070677,190.56995,0,1.575,-1.572,1.575,-1.572,0.088253967,0.23664123,0.95739818,0.49481702,0.04260185,0.04260185,0.50518298,0,361.15887,186.65959,16.070677,16.070677,190.56995,0,0.088253967,0.23664123,19.933594,7.6018324,3.3525095,17.662212,6.7040758,2.9467313,4.2288861,71.368546,42.22945,11.341747,2,0,0,0,25,16.070677,0,0,0,321.69553,8.458519,0,6.4499998,0,5.6876111,41.330753,0,20.82876,0,0,88.215919,169.81564,87.578285,11.1958,34.862103,0,17.643185,9.6542244,0,278.95782,5.6876111,66.652031,26.299999,0.66335326,377.22955,573.70941,6.0229998,2.2714477,-193.66945,-1751.7146,-75.707649,-9.1188803,9.1188803,0.48464,386.48422,197.88191,-0.021252165,110.08556,0.13025393,-2.6426425,3.0480211,44.99725,0.39782649,30.797712,110.01551,2.3015022,-194.20251,-1715.7013,-43.312092,-9.3649397,9.3649397,0.2067,0.63561469,8665.3916,4.771728,2.1192183,-183.14981,-1731.8794,-70.866898,-9.2026997,9.2026997,0.32488,655.20593,470.50027,184.70566,619.84515,35.360748,741.0379,290.3573,285.79462,450.6806,0.71809524,0.28190476,0.94603109,0.053968906,1.131,0.44315428,417.42664,0.93675655,0.11186077,4.2791028,1.5543739,1.4311713,406.26562
mol2010,O=C(O)c1cccc2ccccc21,159.5,6,0.5,1,3,2.389801,7.1217313,226,19,10,21,28.184917,1.342139,8,2,0.090909094,11,22,1,2,0.090909094,10,0,6.896914,6.0414519,3.9990981,3.5713673,0,172.183,13,0,0,11,0,0,0,0,2,0,0,14,9.2591486,7.2591486,6.2876935,5.1329932,0,0.64772749,4.8073549,66,2.0540378,1.0013436,-1.0013436,0.29143426,0.3270359,0,32.066242,0,0,10.324173,14.708499,0,16.671984,73.529427,0,0,0,13.566921,7.7675405,0.72504407,0.66140491,0.12651281,0.27495593,0.33859512,0.14844312,122.26765,111.53587,21.334461,46.367134,57.098915,25.032671,1.002,-0.99900001,1.002,-0.99900001,0.29141715,0.32732734,0.72504407,0.66140491,0.12651281,0.27495593,0.33859512,0.14844312,122.26765,111.53587,21.334461,46.367134,57.098915,25.032671,0.29141715,0.32732734,9.5510206,4.0221605,1.92,6.2909389,2.5455513,1.1741184,1.2318391,26.298344,9.7036562,5.064002,2,0,0,2,10,0,0,0,0,117.28508,14.708499,27.133842,2.5380001,0,7.7454643,0,25.385227,27.047791,0,0,128.64822,0,0,5.0907302,23.862217,0,25.385227,3.185575,5.1459289,123.50229,7.7454643,0,37.299999,0.73263937,168.63478,235.0174,2.803,4.7519741,-93.619133,-474.54437,-41.868271,-9.19695,9.19695,-0.89434999,43.54163,3.2169044,-0.090574242,30.346514,0.0048421472,-3.7118332,0.080150098,3.4460692,0.098018356,6.4471517,30.437088,4.6769052,-93.804909,-471.98007,-44.9664,-9.0612297,9.0612297,-0.90974998,0.64202011,1035.4277,2.4522502,4.5195942,-87.314644,-464.11469,-45.53093,-9.2792196,9.2792196,-0.97043002,348.98077,169.4211,179.55966,259.01334,89.96743,169.75995,179.38011,10.138563,9.6201611,0.48547405,0.51452595,0.74219948,0.25780052,0.48644498,0.51401144,186.71504,1.0027947,0.0488743,2.1465735,1.7302601,0.47455445,171.70312
mol1972,Nc1ccc(c(N)c1)c1ccc(N)cc1N,158,9,0.44444445,0.80000001,5,2.8279092,7.7031384,426,24,12,30,42.884197,1.4294733,14,5,0.16129032,12,31,0,5,0.16129032,19,0,8.7735023,6.4641018,4.8807683,3.7260678,0,214.272,16,0,0,12,0,0,0,4,0,0,0,17,11.706742,7.7067423,7.5753875,5.2659864,0,0.56510133,5.0874629,82,1.977281,1.4486185,-1.4486185,0.085556,0.20862219,31.215284,25.592316,68.952103,0,0,0,0,49.019615,24.509808,0,0,0,0,26.604477,0.88222563,0.44327906,0.11777437,0.11777437,0.55672097,0,199.28912,100.1339,26.604477,26.604477,125.7597,0,1.446,-1.448,1.446,-1.448,0.085753806,0.20856354,0.88222563,0.44327906,0.11777437,0.11777437,0.55672097,0,199.28912,100.1339,26.604477,26.604477,125.7597,0,0.085753806,0.20856354,12.456747,5.1041665,2.8311112,9.0254297,3.6109173,1.9670902,2.03688,34.855103,12.664898,6.2791972,0,0,0,4,8,0,0,0,70.969955,99.268044,26.798204,0,1.6824,131.58875,0,0,0,0,0,0,112.23026,0,11.02699,6.9527602,0,0,0,0,17.39814,237.44786,0,0,104.08,0.70826876,225.8936,302.52921,1.248,1.647227,-110.896,-676.12732,41.43726,-8.0979795,8.0979795,0.68862998,90.244453,16.940657,-1.3378356,31.83399,0.0015590214,0.23344895,-0.84598672,4.1404538,0.11165579,38.173779,33.171825,2.4605303,-111.05257,-672.18372,50.171951,-8.5162497,8.5162497,0.20541,0.060350344,2055.5083,3.0972545,1.624162,-99.157272,-657.09717,40.799149,-8.2775202,8.2775202,0.38350999,434.4339,311.90262,122.53127,394.75528,39.678619,451.0112,177.42526,189.37137,273.58594,0.71795189,0.28204811,0.9086659,0.091334075,1.0381584,0.40840566,248.49706,1.0037628,0.14307071,3.1020393,1.2441779,1.1733367,213.46875
mol2038,O=C1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(OC(=O)C)C2(O)C1,160.5,15,0.46666667,0.875,8,3.5973444,9.8037357,2994,67,0,81,96.568199,1.1922001,48,14,0.16666667,0,84,2,14,0.16666667,82,0,21.991585,20.319626,13.833938,12.762257,1,460.69897,33,0,0,29,0,0,0,0,4,0,0,36,24.181435,20.474327,15.420194,12.948997,0,0.3512581,6.1699252,186,1.5789968,2.2048545,-2.2048545,0.1176419,0.17462313,232.35806,9.1703148,8.458519,0,10.324173,14.708499,0,52.207878,119.84233,0,0,0,27.133842,10.271297,0.87112272,0.43233475,0.077207588,0.12887728,0.56766522,0.051669698,422.03711,209.45535,37.40514,62.437809,275.01956,25.032671,2.2079999,-2.207,2.2079999,-2.207,0.11730073,0.17444494,0.87112272,0.43233475,0.077207588,0.12887728,0.56766522,0.051669698,422.03711,209.45535,37.40514,62.437809,275.01956,25.032671,0.11730073,0.17444494,26.074074,9.465066,4.3895745,24.649,8.9315557,4.1367025,6.6713309,86.254066,56.305935,13.166227,3,0,0,1,27,27.133842,0,0,0,372.05389,25.670774,13.566921,6.3333001,25.385227,13.433075,65.19297,0,26.464777,0,0,0,207.55246,199.95609,13.04738,58.724319,25.385227,26.464777,6.4686494,0,207.55246,13.433075,199.95609,63.599998,0.66932958,484.47491,688.29913,6.7329998,6.7908602,-245.42566,-2482.6904,-251.37563,-10.28894,10.28894,0.88567001,108.87874,27.372526,-2.8508263,55.774075,0.38165644,-1.676946,0.5525775,13.661944,0.20872591,11.135955,58.624901,5.9506941,-246.226,-2441.3977,-160.24474,-10.56423,10.56423,0.69578999,1.3314021,11658.655,5.0305514,6.4574151,-232.20952,-2457.5396,-245.77078,-10.46615,10.46615,0.82257998,753.82819,568.08728,185.74091,641.36377,112.46442,1254.3368,409.93018,382.34641,844.40662,0.75360316,0.24639685,0.85080892,0.14919105,1.6639557,0.54379785,518.1272,0.93495482,0.079784997,4.70258,1.8436066,1.3283019,492.75
mol1722,O=C1CC(C)(C)CC(=O)C1=NNc1ccccc1,147.5,10,0.5,1,5,3.1079597,8.0218878,641,25,6,34,51.670769,1.5197284,16,4,0.11428571,6,35,3,5,0.14285715,26,0,10.564675,8.8009653,5.9303589,4.8248973,0,244.29399,18,0,0,14,0,0,0,2,2,0,0,19,13.173362,9.7591486,8.4779634,6.0067668,0,0.52150291,5.2479277,92,1.8172113,1.3561964,-1.3561964,0.13743202,0.21402411,66.756035,21.326929,0,32.235603,0,0,0,24.509808,74.260063,0,13.296394,0,27.133842,0,0.89544553,0.53637803,0.10455448,0.10455448,0.463622,0,232.38484,139.2001,27.133842,27.133842,120.31857,0,1.359,-1.355,1.359,-1.355,0.13686535,0.21402214,0.89544553,0.53637803,0.10455448,0.10455448,0.463622,0,232.38484,139.2001,27.133842,27.133842,120.31857,0,0.13686535,0.21402214,14.409972,5.9698215,3.9958377,10.610369,4.3094049,2.8422801,2.5402429,39.112686,20.067312,6.9898686,3,0,0,1,10,36.554882,0,0,9.4210396,169.47636,30.316141,0,2.4126999,0,32.020199,47.724434,0,0,16.663008,0,88.215919,37.736813,69.408775,7.0528698,47.724434,16.663008,0,0,20.644976,125.95274,14.131969,66.652031,58.529999,0.72342271,259.51868,337.69193,2.076,3.0553699,-132.96725,-832.61993,-15.37787,-8.8395596,8.8395596,-0.66592997,54.981316,9.0408258,1.7164087,35.800426,0.19641872,-2.0328512,0.46487954,3.0795271,1.1669649,6.3992376,34.084019,2.6402431,-133.28609,-825.90521,-9.6784496,-8.7666101,8.7666101,-0.67256999,0.75187039,3011.2322,3.5108778,3.1935823,-122.12195,-816.33344,-24.03289,-8.8065996,8.8065996,-0.80800998,480.47021,288.30798,192.16223,422.30267,58.167522,391.81055,260.37982,96.145737,131.43071,0.60005379,0.39994621,0.87893623,0.12106375,0.81547314,0.5419271,271.67218,1.0053251,0.051379893,3.7433963,1.3272524,0.84852064,243
mol1879,c1ccc(cc1)C=CCc1ccccc1,154.5,10,0.5,1,5,3.1102245,7.45368,436,16,12,29,28.975121,0.99914211,14,3,0.1,12,30,1,4,0.13333334,17,0,8.6353102,8.6353102,5.2051773,5.2051773,0,194.27699,15,0,0,15,0,0,0,0,0,0,0,16,10.347089,10.347089,7.4494896,7.4494896,0,0.59002918,5,70,1.5410029,0.81007588,-0.81007588,0.076960236,0.097702667,8.5307722,51.184631,0,0,0,0,0,13.118393,147.05885,0,0,0,0,0,1,0.72843385,0,0,0.27156618,0,219.89264,160.17725,0,0,59.715405,0,0.81199998,-0.80900002,0.81199998,-0.80900002,0.076354682,0.097651422,1,0.72843385,0,0,0.27156618,0,219.89264,160.17725,0,0,59.715405,0,0.076354682,0.097651422,11.484375,6.5540166,4.1652894,7.6378307,4.217195,2.6079392,2.1473482,35.735104,15.304898,6.5562649,0,0,0,0,15,0,0,0,0,209.92751,0,0,3.9424701,0,0,0,0,6.37115,18.868406,0,194.07503,17.643185,0,6.5622001,0,0,0,6.37115,0,212.94344,17.643185,0,0,0.62422395,219.89264,311.22964,5.1107001,0.1386831,-91.5914,-534.23792,55.803532,-8.9756498,8.9756498,0.10074,37.961323,1.3197957,0.2991406,32.795006,0.019513603,-0.72031742,0.092322528,3.0432665,0.070736773,0.69141769,32.495865,0.12364465,-91.693871,-531.76245,56.887508,-8.9122,8.9122,-0.045809999,0.022558913,2435.4841,3.5406415,0.14830036,-86.370537,-524.53589,57.75544,-9.1336403,9.1336403,-0.03204,454.08102,254.43953,199.64148,454.08102,0,206.6049,161.50996,54.798046,45.094936,0.56033951,0.43966049,1,0,0.45499566,0.35568535,251.27655,0.87052631,0.089964107,3.4413204,1.3090403,1.0321903,223.17188
mol3573,O=[N+]([O-])c1ccc(cc1)C=Cc1ccc(NC(=O)C)cc1[N+](=O)[O-],236,14,0.5,1,7,3.5799499,8.8472681,1527,34,12,37,64.279533,1.7372845,13,7,0.18421052,12,38,4,8,0.21052632,22,0,12.631821,9.1961527,6.8517194,4.9700847,0,327.29599,24,0,0,16,0,0,0,3,5,0,0,25,17.689871,10.828063,11.363081,6.9931664,0,0.42571631,5.643856,118,1.7769079,1.9384845,-1.9384845,0.14450817,0.16825011,75.008095,48.65308,0,8.6190128,12.949531,13.399102,0,63.483059,12.254904,0,0,0,81.429016,0.13689101,0.65842551,0.49790311,0.25817496,0.34157446,0.50209689,0.083399512,208.01816,157.30388,81.56591,107.91454,158.62883,26.348633,1.9400001,-1.937,1.9400001,-1.937,0.14432989,0.16830149,0.65842551,0.49790311,0.25817496,0.34157446,0.50209689,0.083399512,208.01816,157.30388,81.56591,107.91454,158.62883,26.348633,0.14432989,0.16830149,20.313601,9.6297579,6.3525,13.840716,6.4416332,4.1932802,3.7148676,44.138309,18.34169,8.5167389,1,0,0,1,14,13.566921,0,0,5.6825762,184.15805,100.91028,0,3.6317999,0,37.440765,23.862217,101.87002,6.37115,0,0,123.50229,35.286369,41.596256,8.9424496,38.033447,0,101.87002,6.37115,26.280993,123.50229,40.545151,33.326015,120.74,0.81634432,315.93271,400.92883,3.7060001,7.1886983,-192.65582,-1198.3436,39.63937,-9.6557398,9.6557398,-1.44168,82.655609,18.994829,-6.1998119,42.536652,0.036103573,-11.024081,1.4154997,3.6969919,0.87233186,15.975536,48.736465,7.7816014,-193.08673,-1189.6613,61.978081,-9.71486,9.71486,-1.45403,1.7197639,7491.6304,4.7842937,7.1864705,-175.38446,-1170.5952,6.1665902,-9.5581503,9.5581503,-1.52211,559.69861,304.42468,255.27396,345.37006,214.3286,590.58386,494.46567,49.150726,96.118225,0.54390818,0.45609179,0.6170643,0.3829357,1.0551819,0.88344979,329.68826,1.1442666,0.016857876,4.3865814,1.6250798,0.56954443,286.03125
mol2313,BrCC1(OCCO1)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC21C,171,14,0.5,1,7,3.5297747,9.5103149,2328,61,0,67,89.581795,1.3370417,37,7,0.098591551,0,71,2,7,0.098591551,69,0,20.33923,16.742277,13.150273,10.131994,1,481.47098,30,0,1,25,0,0,0,0,4,0,0,34,21.148054,17.026733,14.3221,10.514039,0,0.38632196,6.0874629,176,1.351339,2.0273817,-2.0273817,0.12790133,0.17030373,150.97464,69.144814,0,1.1085443,0,14.708499,0,69.610504,95.583649,0,0,0,13.566921,7.5112681,0.91523939,0.44118533,0.04992361,0.084760629,0.5588147,0.034837022,386.42215,186.27234,21.07819,35.78669,235.93649,14.708499,2.027,-2.029,2.027,-2.029,0.12777504,0.1700345,0.91523939,0.44118533,0.04992361,0.084760629,0.5588147,0.034837022,386.42215,186.27234,21.07819,35.78669,235.93649,14.708499,0.12777504,0.1700345,21.82526,7.7969823,3.3074999,22.318813,7.9795771,3.3868399,5.9364896,74.929344,48.44466,12.020413,3,0,0,0,25,18.574432,0,0,0,354.70554,17.212255,0,5.6350999,0,7.7454643,63.330528,60.590454,17.643185,3.185575,0,17.643185,150.94725,145.93214,11.9176,56.861881,0,17.643185,9.6542244,0,168.59042,68.335915,145.93214,44.759998,0.78749716,422.20883,611.39398,5.4679999,6.8835878,-231.85213,-2119.3679,-173.66769,-9.4248304,9.4248304,0.68296999,286.09003,154.08275,-2.3464906,81.150269,0.14518788,-7.0792866,-1.0127214,32.227207,2.3558931,19.534193,83.489388,6.0360079,-232.29112,-2081.7302,-120.53357,-9.8034496,9.8034496,0.41920999,1.1084388,11071.417,4.7953086,5.6338639,-219.52226,-2098.4009,-175.30914,-9.6049204,9.6049204,-0.18368,673.44177,484.81689,188.62489,604.38641,69.055359,982.72388,382.71991,296.19202,600.00397,0.71990913,0.28009087,0.89745903,0.10254095,1.4592558,0.56830436,459.26028,1.0766647,0.086651064,4.2892365,1.5170606,1.2626034,447.1875
mol1381,O=C(O)c1cc(C)ccc1C,133.5,5,0.40000001,0.66666669,3,2.2397416,6.6242061,148,14,6,21,28.490061,1.3566695,10,4,0.19047619,6,21,1,4,0.19047619,14,0,6.5875125,5.7320509,3.4157648,2.9880338,0,150.177,11,0,0,9,0,0,0,0,2,0,0,11,8.4307213,6.4307213,5.1090608,3.9543605,0,0.68403846,4.4594316,52,2.5185201,0.91493672,-0.91493672,0.31860021,0.35792962,27.800856,12.796158,0,0,10.324173,14.708499,0,54.167339,24.509808,0,0,0,13.566921,7.7675405,0.72007501,0.60378426,0.12879917,0.27992496,0.39621574,0.15112579,119.27416,100.0116,21.334461,46.367134,65.629684,25.032671,0.91600001,-0.91600001,0.91600001,-0.91600001,0.3176856,0.35698691,0.72007501,0.60378426,0.12879917,0.27992496,0.39621574,0.15112579,119.27416,100.0116,21.334461,46.367134,65.629684,25.032671,0.3176856,0.35698691,9.090909,3.5999999,2.2145329,6.5231295,2.4867532,1.4780163,1.474674,24.111931,11.89007,4.3522305,2,0,0,2,8,0,0,0,0,112.868,14.708499,27.133842,2.0016401,0,7.7454643,0,25.385227,33.418941,0,0,52.929554,0,66.652031,4.2875299,23.862217,0,25.385227,9.5567245,0,52.929554,7.7454643,66.652031,37.299999,0.70885509,165.6413,211.85852,2.214,4.776938,-83.747238,-403.20993,-76.206459,-9.6245003,9.6245003,-0.30393001,31.724804,3.0419612,-0.37821347,20.795135,0.016669128,-3.5318792,0.25936431,1.797554,0.17034489,5.8141208,21.173347,4.6240363,-84.000404,-400.5463,-77.092628,-9.7094402,9.7094402,-0.50563002,0.64075977,827.3045,2.3470967,4.5598092,-78.423363,-395.05582,-81.898262,-9.7072897,9.7072897,-0.37052,338.91376,192.76088,146.15288,252.49196,86.421799,176.56897,133.87604,46.607998,42.692928,0.56876087,0.43123916,0.74500358,0.25499642,0.52098495,0.39501506,180.03687,0.94926697,0.072711535,2.2080648,1.5433064,0.59540641,158.20312
mol2653,S=C(Nc1ccccc1OC)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,185.5,10,0.5,1,5,3.2533314,9.1369553,1610,43,12,55,76.98584,1.3997425,29,14,0.25,12,56,1,14,0.25,43,0,17.544308,14.964102,9.1804028,7.2320509,0,371.54498,26,0,0,22,0,0,0,1,2,0,1,27,19.698307,16.284092,11.946726,8.8601732,0,0.40176207,5.7548876,136,2.1351509,1.6895244,-1.6895244,0.12863779,0.21263558,108.47416,55.305511,40.003525,0,10.324173,0,0,64.320847,136.99588,0,0,0,0.13689101,10.271297,0.95131332,0.49720258,0.024441987,0.048686679,0.50279742,0.024244692,405.09991,211.72491,10.408187,20.732361,214.10736,10.324173,1.693,-1.687,1.693,-1.687,0.12817484,0.2128038,0.95131332,0.49720258,0.024441987,0.048686679,0.50279742,0.024244692,405.09991,211.72491,10.408187,20.732361,214.10736,10.324173,0.12817484,0.2128038,22.29081,8.56633,5.5177011,18.936296,7.2271461,4.6321874,5.2636681,63.660995,35.419003,11.074303,2,0,0,2,18,31.384512,0,0,5.6825762,313.58572,34.795959,13.566921,5.5553999,36.385113,18.7241,0,0,9.5567245,35.383869,0,105.85911,0,258.39172,11.38245,0,36.385113,0,20.043581,20.767498,105.85911,0.71334887,280.53198,73.580002,0.69039899,425.83228,538.15979,5.7620001,5.2971897,-184.6292,-1535.4695,-31.93508,-8.2744703,8.2744703,-0.55778998,121.39895,21.073193,-0.090266302,72.399147,0.0092125749,4.6738763,2.2937119,11.329655,0.4061569,14.294034,72.48941,4.8813205,-186.55534,-1521.0999,0.58134001,-8.46595,8.46595,-0.46792999,0.59783274,6090.6528,4.048799,5.8292398,-172.97072,-1511.8683,-31.82131,-8.3753996,8.3753996,-0.96293998,663.21436,488.97467,174.23972,652.12634,11.088058,827.83411,293.94241,314.73492,533.89166,0.73727995,0.26272005,0.98328131,0.016718663,1.248215,0.44320875,422.33353,0.95832342,0.15013619,3.6270721,2.3599629,1.4053966,387.70312
mol1574,Brc1ccc([N+](=O)[O-])c2c(cccc12)C=CC(=O)O,141.5,8,0.5,1,4,2.8949151,8.2287779,668,30,10,27,48.276245,1.7880092,8,4,0.14285715,11,28,3,5,0.17857143,14,0,11.124585,7.0414519,6.0638509,4.0653839,0,322.11398,19,0,1,13,0,0,0,1,4,0,0,20,13.991199,8.4138489,9.0029078,5.7828231,0,0.5023343,5.321928,96,2.1060014,1.4208914,-1.4208914,0.1998927,0.23079108,28.970556,36.094276,0,0,10.324173,21.408051,0,70.343193,36.764713,0,0,0,47.497971,7.7675405,0.66432238,0.62651205,0.21324,0.33567765,0.37348798,0.12243765,172.17274,162.37341,55.265511,86.997734,96.79705,31.732224,1.421,-1.4220001,1.421,-1.4220001,0.19985925,0.23066103,0.66432238,0.62651205,0.21324,0.33567765,0.37348798,0.12243765,172.17274,162.37341,55.265511,86.997734,96.79705,31.732224,0.19985925,0.23066103,15.39,6.6352043,3.5555556,12.080436,5.1328096,2.7192185,3.263504,35.572346,12.249656,7.230444,2,0,0,2,13,0,0,0,0,167.19017,55.3391,27.133842,3.6816001,0,14.83108,23.862217,76.320236,3.185575,0,0,114.06014,17.643185,48.710842,7.5696201,30.947832,0,76.320236,3.185575,10.957781,105.85911,25.388649,45.954094,83.120003,0.97355515,259.17047,330.86362,4.1760001,7.7529631,-156.63261,-899.96674,-7.9765601,-9.7446404,9.7446404,-1.76495,71.813385,6.8789978,-6.263288,36.977177,0.12530702,-5.8321452,0.54967237,6.6896911,4.4248753,20.592537,43.240467,7.4282227,-156.69272,-892.2948,-3.4451301,-9.6666098,9.6666098,-1.79913,1.5246166,3881.9453,3.4715219,8.2060452,-145.26169,-885.01831,-21.317289,-9.90452,9.90452,-1.86538,450.46948,180.73524,269.73425,306.60464,143.86485,256.82477,383.5621,88.999008,126.73732,0.40121529,0.59878474,0.68063354,0.31936648,0.57012689,0.85147184,260.95486,1.3325121,0.064474694,2.5241046,1.9060223,0.6409173,241.73438
mol1461,O=C(OCC)C1=CN=NC1C,137.2,6,0.5,1,3,2.436631,6.5972228,158,12,0,20,34.257751,1.7128876,9,5,0.25,0,20,3,5,0.25,17,0,6.4953809,4.7844572,3.374511,1.9957819,1,153.161,11,0,0,7,0,0,0,2,2,0,0,11,8.2675848,5.1462646,5.2532187,2.3593719,0,0.68403846,4.4594316,50,2.3532186,0.96020681,-0.96020681,0.29282254,0.32749259,25.592316,51.192917,0,2.2085397,0,14.708499,0,37.495354,0,0,18.842079,0,13.566921,2.503756,0.8147065,0.43590358,0.096746974,0.18529351,0.56409639,0.088546537,135.33121,72.408112,16.070677,30.779177,93.702271,14.708499,0.977,-0.977,0.977,-0.977,0.3009212,0.31934494,0.8147065,0.43590358,0.096746974,0.18529351,0.56409639,0.088546537,135.33121,72.408112,16.070677,30.779177,93.702271,14.708499,0.3009212,0.31934494,9.090909,4.1326532,2.2145329,6.6297121,2.9070535,1.507857,1.7520844,22.125137,14.032863,4.0453587,3,0,0,0,5,32.409,0,0,0,103.38342,23.911806,0,0.58429003,0,10.502212,52.076462,25.337055,0,33.326015,0,0,0,66.652031,4.1476998,34.862103,33.326015,4.4107962,0,0,0,31.428471,83.866386,51.02,0.7735976,166.11038,197.98537,1.152,3.4801004,-89.858673,-420.00198,6.2184,-10.92057,9.9916201,-6.2883501,65.30706,36.739902,-1.7390628,4.7420435,0.013051516,-1.1915208,-8.6058798,31.752844,42.567329,0.66510272,6.4811063,3.0205431,-90.183464,-416.67111,-22.666889,-10.8984,10.20363,-6.4250002,0.56593323,913.75415,2.4425337,3.6297123,-81.424103,-407.38028,-7.7431302,-10.61162,9.9757404,-6.34514,343.60641,223.8334,119.77301,310.52313,33.083263,214.65623,114.98209,104.06039,99.674141,0.65142381,0.34857619,0.90371758,0.096282445,0.62471545,0.33463314,180.21054,1.0462487,0.086392254,2.355691,1.4132526,0.69239783,146.39062
mol200,BrCC(Br)c1cccc(c1)C(Br)CBr,65,8,0.5,1,4,2.7419138,7.3118234,311,19,6,24,35.600536,1.4833558,10,4,0.16666667,6,24,0,4,0.16666667,18,0,13.734159,5.878315,8.2604609,3.215214,1,449.806,14,0,4,10,0,0,0,0,0,0,0,14,10.552042,6.5520415,6.6850705,4.1161566,0,0.59167278,4.8073549,64,2.4458148,0.63986683,-0.63986683,0.097471029,0.14110957,43.082279,17.061544,0,0,0,0,0,4.4170794,223.51901,0,0,0,0,0,1,0.79122519,0,0,0.20877479,0,288.07993,227.9361,0,0,60.143822,0,0.63999999,-0.63800001,0.63999999,-0.63800001,0.096874997,0.14106584,1,0.79122519,0,0,0.20877479,0,288.07993,227.9361,0,0,60.143822,0,0.096874997,0.14106584,12.071428,5.7777777,3.2727273,19.608795,9.7312698,5.664866,13.629891,36.46793,16.09207,7.4193072,0,0,0,0,14,0,0,0,0,278.35919,0,0,5.5394001,0,0,0,37.475868,6.37115,0,0,70.572739,8.5606508,183.81638,7.7588,0,0,0,14.931801,0,70.572739,37.475868,183.81638,0,1.3131608,288.07993,342.53687,5.5689998,1.4713562,-122.79369,-608.92792,23.46954,-9.8067398,9.8067398,-0.39552,33.500484,6.4550686,0.40885171,23.735222,0.0080641732,-1.0196571,0.55559301,2.6179326,0.045179643,0.1286052,23.32637,1.1950803,-121.91198,-605.33429,17.64385,-9.8249702,9.8249702,-0.71342999,0.33481699,5814.3379,3.5953197,1.5092416,-119.40768,-605.79755,21.07527,-9.9484501,9.9484501,-1.2511801,491.20935,142.61888,348.59045,491.20935,0,91.276085,222.40073,205.97159,131.12463,0.29034236,0.70965761,1,0,0.18581912,0.45276156,294.70779,1.6352865,0.15622775,2.4648409,1.5733045,0.97424459,275.0625
mol3057,O=C1NC(C)=C(C(=O)OCC)C(N1)c1occc1,205.5,8,0.5,1,4,2.7927694,8.0803223,570,26,5,32,53.677483,1.6774213,14,6,0.18181819,5,33,3,6,0.18181819,25,0,10.149501,7.5165076,5.619348,3.2397988,0,250.254,18,0,0,12,0,0,0,2,4,0,0,19,13.120955,8.2925291,8.630229,4.0260386,0,0.52150291,5.2479277,90,2.0970852,2.0260575,-2.0260575,0.15848079,0.2296935,32.291866,56.991646,15.869866,17.238026,0,14.708499,17.440542,62.005161,0,0,0,13.566921,13.566921,5.2812943,0.74066526,0.37925777,0.1302018,0.25933477,0.6207422,0.12913297,184.39658,94.420296,32.415134,64.564178,154.54045,32.14904,2.026,-2.026,2.026,-2.026,0.15844028,0.22951628,0.74066526,0.37925777,0.1302018,0.25933477,0.6207422,0.12913297,184.39658,94.420296,32.415134,64.564178,154.54045,32.14904,0.15844028,0.22951628,14.409972,6.43787,3.3217993,10.877164,4.7721872,2.4294062,2.8837702,35.863102,22.372898,6.4944868,2,0,0,2,8,27.133842,0,0,11.365152,143.45892,52.314625,0,1.5661,36.0215,12.57542,34.862103,20.926258,5.4488211,15.449669,0,55.192799,3.9819686,90.514244,6.2560401,68.231667,0,36.0215,15.373112,0,55.192799,33.501678,66.652031,80.57,0.78744859,248.96074,317.80359,0.43900001,3.5571442,-148.4556,-918.87408,-97.509499,-9.3461905,9.3461905,-0.14045,20.479202,7.9931111,-7.2095428,9.8532887,0.15776603,-6.0193853,0.20257965,0.92943072,0.78177923,1.3430263,17.062832,3.3434505,-148.95773,-912.72308,-116.84787,-9.3386402,9.3386402,-0.25854,0.80172718,2115.3345,2.9073613,3.3726385,-135.99846,-898.86676,-117.91309,-9.1939096,9.1939096,-0.26798999,448.83951,313.80164,135.03787,352.52621,96.313301,635.76215,273.58673,178.76378,362.17542,0.69913995,0.30086002,0.78541708,0.21458293,1.4164575,0.60954243,269.43805,1.0785357,0.1677493,2.3029475,2.1496985,0.94322306,232.03125
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mol1780,O=C(OCc1ccccc1)NC1C(OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)OC(=O)C,150,15,0.46666667,0.875,8,3.6224272,9.9285393,3447,48,6,61,97.231773,1.5939635,27,18,0.29032257,6,62,5,18,0.29032257,51,0,19.178448,14.187716,10.341597,6.0058188,1,481.45398,34,0,0,22,0,0,0,1,11,0,0,35,25.250347,15.3006,16.061459,7.2757277,0,0.32963872,6.129283,164,2.2096786,3.7833087,-3.7833087,0.095531873,0.089994475,126.17534,89.617989,17.860746,19.773922,0,58.833996,19.199511,2.2085397,61.274521,0,0,13.566921,59.275196,10.151916,0.66307902,0.3064768,0.17364998,0.33692098,0.69352323,0.163271,316.91107,146.4771,82.994034,161.02754,331.46152,78.033508,3.7820001,-3.7809999,3.7820001,-3.7809999,0.095452145,0.0899233,0.66307902,0.3064768,0.17364998,0.33692098,0.69352323,0.163271,316.91107,146.4771,82.994034,161.02754,331.46152,78.033508,0.095452145,0.0899233,30.225306,15.29742,10.886146,24.436529,12.283527,8.6995049,8.8284349,66.645409,46.462589,11.715982,6,0,0,1,17,70.338364,0,0,5.6825762,289.78537,90.552292,0,1.2623,18.01075,38.298492,193.36261,20.926258,3.185575,0,0,88.215919,0,178.09253,11.19237,185.31041,0,18.01075,35.099995,0,109.14218,59.224751,133.30406,152.75999,0.81328022,477.9386,591.9903,1.19674,6.6687865,-300.12195,-2596.1689,-426.20044,-9.8636198,9.8636198,0.0087099997,65.577316,19.370249,-9.6944609,34.794609,0.014408383,-5.4108019,0.47625098,5.3827929,1.0595493,5.5390043,44.489071,5.9734011,-301.21121,-2549.199,-395.9071,-9.7099895,9.7099895,-0.14688,1.1060386,8516.3955,4.2058182,6.057847,-278.22961,-2555.1895,-423.79816,-9.8905497,9.8905497,-0.1044,711.01239,481.64426,229.36815,490.67822,220.33418,1821.5786,867.24097,252.27611,954.33765,0.67740625,0.32259375,0.69011205,0.30988795,2.5619504,1.2197269,502.46393,1.1155663,0.25680187,3.4590807,2.2278705,1.7529107,431.57812
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mol3230,S=C1SC(=Cc2ccc(O)c(OC)c2)C(=O)N1CNc1cccc([N+](=O)[O-])c1,214.5,15,0.46666667,0.875,8,3.7214789,9.297308,2304,43,12,43,81.302849,1.8907639,15,8,0.17777778,12,45,4,9,0.2,29,0,16.250032,10.325909,9.2197218,4.3867512,0,417.466,28,0,0,18,0,0,0,3,5,0,2,30,20.258783,11.982763,13.384249,6.2491498,0,0.38983503,5.9068904,144,1.4694606,2.3895879,-2.3895879,0.11408392,0.1495105,66.858688,81.345993,56.920563,0,10.324173,19.649082,0,51.228157,44.270424,0,0,0,47.634861,10.271297,0.77380008,0.39486089,0.14904936,0.22619994,0.60513908,0.077150591,300.62381,153.40474,57.906155,87.87941,235.0985,29.973255,2.3870001,-2.388,2.3870001,-2.388,0.1143695,0.14949749,0.77380008,0.39486089,0.14904936,0.22619994,0.60513908,0.077150591,300.62381,153.40474,57.906155,87.87941,235.0985,29.973255,0.1143695,0.14949749,22.68,10.346939,5.7956104,18.617395,8.4278412,4.6946559,5.6037302,54.791897,26.588104,10.753572,3,0,0,2,14,44.951431,0,0,5.6825762,217.09869,90.35215,13.566921,3.1238,36.385113,33.479465,23.862217,68.945755,3.185575,36.934601,0,123.50229,17.643185,93.411919,11.12589,30.947832,39.50943,50.935009,15.223166,23.524246,123.50229,40.91272,112.79544,139.71001,0.85896242,388.50323,486.01196,3.5940001,7.1136632,-221.9017,-1515.9553,6.39849,-9.0243397,9.0243397,-1.66828,89.08242,22.745424,-1.750113,52.298347,0.04408481,-11.244426,0.97227663,3.8772242,0.75223798,9.1450605,54.048462,7.0085878,-225.3846,-1508.5466,-4.2652202,-9.2354898,9.2354898,-1.44102,0.70128506,11406.213,5.2270923,6.9940305,-203.18578,-1479.0389,-5.5304098,-9.2708197,9.2708197,-2.0887699,664.65234,421.36664,243.28571,496.81018,167.84215,1005.8022,580.96625,178.08095,424.83594,0.63396549,0.36603451,0.74747378,0.25252622,1.5132756,0.87409043,399.26334,1.1738423,0.043164011,5.3119226,1.4582744,1.1036024,355.64062
mol1827,Brc1cc(Br)c(N)c(c1)C(O)c1ccccc1,152,8,0.5,1,4,2.8317878,7.8933635,500,26,12,28,46.446472,1.6588026,11,4,0.13793103,12,29,0,4,0.13793103,17,0,12.071288,7.1188021,6.6535692,4.1427345,0,357.04498,17,0,2,13,0,0,0,1,1,0,0,18,12.413849,8.4138489,8.0922241,5.7828231,0,0.54234898,5.1699252,86,1.9950045,1.1657977,-1.1657977,0.18072672,0.32808095,13.412506,34.123089,22.142954,0,10.324173,0,0,70.343193,104.89937,0,0,0,0,14.418659,0.90824568,0.70332438,0.053468995,0.091754317,0.29667562,0.038285326,244.92111,189.66122,14.418659,24.742832,80.002724,10.324173,1.166,-1.165,1.166,-1.165,0.18096055,0.32789698,0.90824568,0.70332438,0.053468995,0.091754317,0.29667562,0.038285326,244.92111,189.66122,14.418659,24.742832,80.002724,10.324173,0.18096055,0.32789698,13.432098,5.7600002,3.0625,13.429194,5.7586732,3.0617602,4.5490789,38.216724,13.945277,7.6094794,1,0,0,2,14,0,0,0,17.742489,215.28917,6.6995511,13.566921,4.1176,58.282413,0,0,0,6.37115,0,0,129.6125,6.4686494,94.664932,7.8317199,0,25.385227,0,12.839799,8.8669567,156.39948,0,91.908188,46.25,1.0217584,269.66394,349.44168,4.2870002,4.5424724,-132.2431,-757.00031,11.18935,-8.6744099,8.6744099,-0.11685,57.359367,5.6658144,0.42472816,37.376095,0.025912415,-1.5591496,0.36302942,4.4937978,0.64289606,9.43472,36.951366,3.376435,-131.89262,-752.22516,17.29199,-9.0961599,9.0961599,-0.34852001,0.37288809,4282.7329,3.463371,3.9136758,-124.53552,-745.22083,22.047211,-8.8101397,8.8101397,-0.31389999,475.54276,187.26259,288.28015,431.63507,43.907688,218.34819,335.84641,101.01757,117.49821,0.39378709,0.60621291,0.90766829,0.092331737,0.45915574,0.70623803,284.66061,1.3584733,0.19580494,2.6571434,1.4917977,1.1757821,262.82812
mol3301,O=C(OCC)c1c(O)[nH0]c(O)cc1C,218.5,8,0.5,1,4,2.6468761,7.323895,297,20,6,25,41.513332,1.6605333,11,7,0.28,6,25,1,7,0.28,18,0,7.9425945,5.7844572,4.1258078,2.534457,0,197.19,14,0,0,9,0,0,0,1,4,0,0,14,10.715178,6.3009648,6.5577493,3.1009536,0,0.59167278,4.8073549,66,2.595165,1.5759246,-1.5759246,0.18917805,0.2184259,25.592316,29.95599,0,25.899061,20.648346,14.708499,0,51.958797,0,0,5.6825762,0,13.566921,18.038837,0.6750198,0.43313056,0.15338777,0.32498017,0.56686944,0.1715924,139.08875,89.247131,31.605757,66.962601,116.80421,35.356846,1.575,-1.577,1.575,-1.577,0.18920635,0.2181357,0.6750198,0.43313056,0.15338777,0.32498017,0.56686944,0.1715924,139.08875,89.247131,31.605757,66.962601,116.80421,35.356846,0.18920635,0.2181357,12.071428,5.1855955,2.994329,9.2745466,3.8955343,2.2108488,2.5806651,27.482723,16.219276,4.9874535,4,0,0,2,6,19.249496,0,0,0,101.10094,43.111317,27.133842,0.97792,50.770454,24.530994,10.999887,20.926258,30.233366,0,0,17.643185,0,76.281235,4.8260102,34.862103,67.555984,0,16.000351,0,17.643185,28.671722,66.652031,79.650002,0.80029792,206.05135,246.39574,1.4809999,2.9030745,-121.09092,-633.88654,-141.69392,-9.6564798,9.6564798,-0.65371001,34.211338,6.5682855,-4.1911159,25.796776,0.0061774463,-4.1506801,1.080116,1.9086567,1.760522,-1.1486737,29.987892,2.6579933,-121.5532,-627.84338,-156.78539,-9.4651804,9.4651804,-0.65653998,0.76244116,1483.275,2.7426374,2.7232049,-111.59642,-620.53235,-157.87109,-9.5637999,9.5637999,-0.62418997,385.51788,239.62045,145.89745,280.41327,105.10461,377.40222,230.08026,93.723007,147.32195,0.62155467,0.37844533,0.72736776,0.27263224,0.97894859,0.59680825,211.44981,1.0819753,0.048151907,2.7888491,1.4935684,0.61197227,182.25
mol3686,O1c2ccccc2NC11CCCCC1,244,7,0.42857143,0.75,4,2.5680966,7.3147836,278,20,6,29,39.258541,1.3537427,15,0,0,6,31,0,0,0,25,0,8.2531834,7.3449349,5.4427052,4.5344572,0,189.258,14,0,0,12,0,0,0,1,1,0,0,16,9.4328747,8.0186615,6.8805399,5.3569369,0,0.64206427,5,78,1.7213399,0.93931115,-0.93931115,0.13893703,0.34203056,49.353413,25.520063,8.6190128,0,0,0,0,59.31506,33.211121,0,0,0,0.13689101,2.503756,0.98521966,0.53267205,0.014780349,0.014780349,0.46732792,0,176.01868,95.166832,2.6406472,2.6406472,83.492485,0,0.94199997,-0.93699998,0.94199997,-0.93699998,0.13906582,0.3425827,0.98521966,0.53267205,0.014780349,0.014780349,0.46732792,0,176.01868,95.166832,2.6406472,2.6406472,83.492485,0,0.13906582,0.3425827,9.2421875,3.5387523,1.648283,7.711412,2.9080458,1.3387923,1.6017957,33.023895,18.974106,5.5979195,0,0,0,1,10,0,0,0,5.6825762,142.27646,17.661827,0,3.1513,10.999887,18.01075,0,0,0,0,0,70.572739,94.342026,8.0001755,5.6508698,0,10.999887,0,5.2434282,20.767498,164.91476,0,0,21.26,0.68920994,178.65932,274.60138,3.8139999,2.3105347,-98.435219,-598.91132,-10.04172,-8.0480604,8.0480604,0.68207997,37.150455,15.118018,-1.6196252,19.093454,0.00017868362,-0.69130558,0.13891892,2.8317969,0.021286031,-0.031911939,20.713079,1.9040717,-98.704491,-594.87555,-19.649839,-8.1726704,8.1726704,0.4084,0.30877185,1358.9747,2.6796532,2.1443913,-91.451637,-586.3396,-18.870131,-8.0422802,8.0422802,0.52745998,399.82431,280.54379,119.2805,391.15887,8.6654253,264.27225,111.76583,161.26329,152.50642,0.70166773,0.2983323,0.97832692,0.021673083,0.66097099,0.27953735,220.12502,0.94048542,0.14997615,2.7278514,1.166218,1.0564083,201.23438
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mol3212,Nc1ccccc1C=CC1=[N+]=C2C=CC=CC2=N1,213,10,0.5,1,5,3.1490524,8.0070906,660,24,6,30,40.828922,1.3609641,12,3,0.09375,6,32,6,4,0.125,20,0,9.7452803,8.2735023,5.7484865,4.5653839,0,234.282,18,0,0,15,0,0,0,3,0,0,0,20,12.372033,9.957819,8.8264999,6.6161566,0,0.53921634,5.321928,94,1.4427143,1.1867177,-1.1867177,0.13704798,0.25429985,6.6995511,42.653858,23.937576,11.190562,0,0,0,70.18261,61.274521,0,5.6825762,5.6825762,0,6.6511192,0.94728178,0.63889819,0.052718248,0.052718248,0.36110178,0,221.62126,149.4734,12.333695,12.333695,84.481552,0,1.901,-0.90100002,1.901,-0.90100002,0.22041032,0.33518314,0.86646664,0.50549918,0.028429059,0.13353333,0.49450079,0.10510428,202.71417,118.26405,6.6511192,31.240784,115.69091,24.589664,0.22041032,0.33518314,13.005,5.9698215,3.1346939,8.4984856,3.7928009,1.9502234,1.7907258,37.701515,15.098484,7.1246209,2,0,0,1,11,11.365152,0,0,17.742489,160.29349,31.289217,0,2.8669,32.897186,3.8594465,0,0,3.185575,36.327808,0,158.78867,17.643185,2.7567475,7.6551399,0,33.57106,0,5.9423227,2.7567475,191.68585,21.50263,0,50.740002,0.70173812,233.95496,333.85959,3.823,1.9138532,-117.19359,-703.83221,152.89282,-8.7390699,8.5472097,-5.6667399,72.394592,30.003332,-0.90819073,27.849525,0.015876727,-3.8195114,-2.2015595,3.1211841,0.16115053,13.606237,28.757715,1.9168591,-117.33611,-701.27441,120.89932,-8.93505,8.6151695,-5.6466999,0.19379914,3387.0439,3.8022525,1.7373583,-106.0407,-685.48907,133.17369,-8.8081703,8.7734098,-5.9176302,479.30685,268.58322,210.72363,458.39099,20.915863,318.80829,250.12895,57.859592,68.679337,0.56035757,0.43964243,0.95636225,0.04363773,0.66514444,0.52185559,263.93307,1.0115393,0.060517304,3.958941,1.2057608,0.97390997,231.60938
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mol1639,O=C(OCC)NNC(=O)Nc1ccccc1,144.5,11,0.45454547,0.83333331,6,3.2265446,7.6547956,530,17,6,29,50.046677,1.7257475,13,8,0.27586207,6,29,2,8,0.27586207,21,0,8.8186026,6.0938582,4.7688379,2.6177905,1,223.23199,16,0,0,10,0,0,0,3,3,0,0,16,11.803119,6.9746914,7.7195454,3.5236034,0,0.54356444,5,70,2.0797403,1.8731138,-1.8731138,0.20250279,0.16385186,19.495708,44.808994,0,25.857038,0,0,36.640053,43.257484,36.764713,0,0,34.884552,2.503756,0.13689101,0.69647843,0.48106316,0.15357202,0.30352157,0.51893681,0.14994957,170.18394,117.54739,37.525196,74.165253,126.8018,36.640053,1.872,-1.873,1.872,-1.873,0.20245726,0.16390817,0.69647843,0.48106316,0.15357202,0.30352157,0.51893681,0.14994957,170.18394,117.54739,37.525196,74.165253,126.8018,36.640053,0.20245726,0.16390817,14.0625,8.1440439,6.3699999,10.59404,6.008812,4.6266308,3.9785998,31.97431,18.703691,5.9107308,2,0,0,3,7,27.133842,0,0,24.524654,130.5094,45.843361,0,1.4692,35.776459,30.157343,10.999887,20.926258,0,0,0,88.215919,0,83.807198,5.8754101,58.724319,0,35.776459,0,20.767498,88.215919,33.072853,33.326015,79.459999,0.77604073,244.3492,287.655,1.119,1.5887467,-131.83481,-709.10986,-54.38179,-8.9400997,8.9400997,0.092299998,28.927647,7.4673662,-4.6110268,19.766806,0.00071431987,-4.9012723,0.37664986,1.601684,0.37523061,-0.2855733,24.377832,1.2203082,-132.25221,-706.30609,-60.437111,-9.1191301,9.1191301,-0.00026999999,0.30448949,3374.1223,3.8877845,1.3310286,-119.34632,-687.43506,-69.93856,-8.8753901,8.8753901,-0.042059999,462.02606,290.35193,171.67412,366.19943,95.826622,543.53882,321.54562,118.67782,221.99319,0.62843198,0.37156805,0.79259479,0.20740522,1.1764246,0.69594693,251.73839,1.0519732,0.017664678,4.309556,1.1603312,0.57277679,212.20312
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mol145,CC=1Cc2ccccc2C=1c1ccccc1,58.200001,8,0.5,1,4,2.7057326,7.7181115,405,24,12,30,29.903749,0.99679166,14,2,0.0625,12,32,1,2,0.0625,19,0,9.4032593,9.4032593,5.6951408,5.6951408,0,206.28799,16,0,0,16,0,0,0,0,0,0,0,18,10.957819,10.957819,7.8601732,7.8601732,0,0.58587331,5.1699252,86,1.7307861,0.71213716,-0.71213716,0.087582082,0.086672328,21.326929,38.388474,0,0,0,0,0,36.28315,112.50268,0,0,0,0,0,1,0.71359688,0,0,0.28640312,0,208.50124,148.78583,0,0,59.715405,0,0.71100003,-0.71200001,0.71100003,-0.71200001,0.087201126,0.087078653,1,0.71359688,0,0,0.28640312,0,208.50124,148.78583,0,0,59.715405,0,0.087201126,0.087078653,11.111111,4.704,2.0799999,7.6025982,3.1284554,1.3539428,1.4865243,37.495102,15.304898,6.7719474,0,0,0,0,16,0,0,0,0,198.53609,0,0,3.8817599,0,0,0,3.185575,9.5567245,22.05398,0,158.78867,0,33.326015,6.7221999,0,0,3.185575,12.7423,0,177.65706,0,33.326015,0,0.64111835,208.50124,321.76276,5.1915998,0.8267678,-97.136147,-615.65625,64.125862,-8.6245699,8.6245699,0.01381,48.371464,13.78054,0.199513,28.88821,7.7590877e-05,-0.14093354,-0.94788808,3.3437939,0.11018506,3.3067307,28.688698,0.12567021,-97.247887,-612.94147,53.01244,-8.6950598,8.6950598,-0.20788001,0.047769833,1790.9264,2.9464691,0.76650769,-91.51741,-604.56561,56.606819,-8.7748404,8.7748404,-0.10871,446.646,265.91949,180.72652,446.646,0,189.06876,128.67728,85.192963,60.391472,0.5953697,0.40463033,1,0,0.42330784,0.28809679,248.74153,0.87787962,0.1240859,2.7209768,1.7893553,0.95848662,234.98438
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mol1023,ClC(=Cc1ccccc1)c1cccc2ccccc21,116.5,10,0.5,1,5,3.0817008,8.1958971,712,28,16,32,36.835632,1.1511135,13,2,0.05882353,17,34,1,3,0.088235296,16,0,11.139447,10.005553,6.626348,6.059401,0,264.755,19,0,0,18,1,0,0,0,0,0,0,21,13.07914,12.07914,9.3433371,8.7659864,0,0.51875818,5.3923173,98,1.5702107,0.85892081,-0.85892081,0.07429488,0.0965105,6.7282863,55.45002,0,0,0,0,0,18.880524,176.64079,0,0,0,0,0,1,0.75871789,0,0,0.24128209,0,257.69962,195.52132,0,0,62.178303,0,0.85799998,-0.86000001,0.85799998,-0.86000001,0.074592076,0.096511625,1,0.75871789,0,0,0.24128209,0,257.69962,195.52132,0,0,62.178303,0,0.074592076,0.096511625,13.959184,6.6352043,3.3659606,10.080194,4.6968322,2.3456688,2.4918408,42.528309,14.631691,8.1845093,0,0,0,0,19,0,0,0,0,248.44629,0,0,5.5767002,0,0,0,0,6.37115,0,0,220.36475,17.643185,39.148643,8.4113998,0,0,0,6.37115,8.6465349,211.71822,17.643185,39.148643,0,0.70643973,257.69962,374.77362,6.401,1.1477116,-123.83347,-781.2533,77.866837,-8.7814302,8.7814302,-0.48989999,65.426453,2.16732,0.6428355,45.385071,0.0037165068,-0.93932736,0.084929585,5.2837887,0.030444436,12.501626,44.742237,1.7302283,-123.05764,-773.36395,72.447693,-8.70117,8.70117,-0.60620999,0.24880925,3179.8435,3.4656188,0.76944005,-114.82424,-766.14948,82.679428,-8.8808403,8.8808403,-0.59060001,497.72113,239.14276,258.57837,497.72113,0,205.18448,222.37741,19.435625,17.192923,0.4804754,0.51952463,1,0,0.4122479,0.44679117,291.36789,1.0025039,0.032130841,3.5072503,1.7772851,0.62867737,264.09375
mol3061,OC1CCC2(C)C3CCC4=C(CCC4(C)C(O)C)C3CCC2(C)C1,206,11,0.45454547,0.83333331,6,3.1208899,8.8899813,1171,53,0,60,68.188637,1.1364774,36,7,0.11111111,0,63,1,7,0.11111111,62,0,16.067789,15.173362,10.297421,9.7810221,0,332.52798,24,0,0,22,0,0,0,0,2,0,0,27,17.328062,15.328063,11.21178,10.057079,0,0.44886449,5.7548876,144,1.6227258,1.5402526,-1.5402526,0.13621219,0.25435278,136.49236,18.34063,0,0,20.648346,0,0,97.059494,60.66011,0,0,0,0,15.535081,0.89624411,0.49680755,0.04454682,0.10375592,0.50319242,0.059209097,312.55258,173.25468,15.535081,36.183426,175.48132,20.648346,1.5420001,-1.539,1.5420001,-1.539,0.13618676,0.25471085,0.89624411,0.49680755,0.04454682,0.10375592,0.50319242,0.059209097,312.55258,173.25468,15.535081,36.183426,175.48132,20.648346,0.13618676,0.25471085,17.415638,5.4972839,2.2642014,16.839691,5.3074331,2.1836259,3.7239804,64.328545,39.355453,9.6793299,2,0,0,2,22,0,0,0,0,285.66144,0,27.133842,4.8413,50.770454,0,12.937299,0,8.8215923,6.37115,0,0,169.81564,133.30406,9.7567596,0,50.770454,8.8215923,19.308449,0,169.81564,0,133.30406,40.459999,0.65600783,348.73602,506.89639,3.862,1.4825296,-171.5368,-1544.7941,-133.65335,-8.9963503,8.9963503,0.99435002,94.936676,21.085958,-0.74322063,49.722576,0.050356295,-4.1049857,0.6918059,12.815158,0.10305874,10.570823,50.465794,0.82628447,-172.06865,-1522.5928,-71.530144,-9.4965,9.4965,0.53276002,0.20981039,4883.3696,3.8321784,1.7523304,-162.67967,-1529.1832,-128.69508,-9.1732302,9.1732302,0.87107003,555.8028,424.93265,130.87015,473.9447,81.858093,655.24615,201.40916,294.0625,453.83698,0.76453853,0.23546149,0.85272098,0.14727902,1.1789184,0.36237523,374.02011,0.91440195,0.133141,3.4808946,1.5949147,1.270126,363.65625
mol3154,O=C1N(c2[nH0][nH0][nH0](C)c2C=C1)C1OC(CO)C(O)C1O,210.5,9,0.44444445,0.80000001,5,2.8850856,8.3826084,729,35,5,34,62.007378,1.8237464,14,6,0.16666667,5,36,2,6,0.16666667,29,0,10.6182,6.6712084,6.0769258,2.5689318,0,282.25598,20,0,0,11,0,0,0,4,5,0,0,22,14.438793,7.1627722,9.5409126,3.0580783,0,0.49991596,5.4594316,110,1.8104504,2.4847441,-2.4847441,0.10264491,0.15791018,48.289749,49.074383,21.414337,20.586502,30.972517,12.949531,0,12.254904,13.159503,9.4210396,0,0,13.566921,25.806377,0.67651761,0.28819403,0.15290852,0.32348239,0.71180594,0.17057388,174.20042,74.208748,39.373299,83.295349,183.28702,43.92205,2.4860001,-2.4849999,2.4860001,-2.4849999,0.10257442,0.15774648,0.67651761,0.28819403,0.15290852,0.32348239,0.71180594,0.17057388,174.20042,74.208748,39.373299,83.295349,183.28702,43.92205,0.10257442,0.15774648,14.917356,5.6528926,2.390625,11.705837,4.375,1.831543,2.5606518,37.105103,22.138899,6.5389929,7,0,0,3,8,38.651218,0,0,0,125.90002,30.839645,40.700764,-2.0269001,79.279991,40.238846,60.307873,20.926258,2.7567475,0,0,17.643185,17.643185,35.225109,6.5564399,34.862103,111.13574,3.1243138,28.202517,2.3279202,17.643185,43.828228,32.897186,120.94,0.86709416,257.49576,325.51944,-2.5380001,6.2150412,-174.67262,-1137.3815,-86.371719,-8.95123,8.95123,-0.85601997,65.373726,17.474222,3.3276482,26.028784,0.033490457,-6.0530858,1.0018506,2.8641276,1.6470813,17.971251,22.701136,4.9649329,-175.34157,-1122.9436,-138.87894,-8.9976702,8.9976702,-0.83757001,0.82786876,2811.6411,3.1561551,6.4586058,-157.60066,-1107.8481,-114.98988,-9.0569296,9.0569296,-1.1400501,452.03806,325.09818,126.93988,316.24249,135.79558,808.19409,315.44562,198.15831,492.74847,0.71918321,0.28081679,0.69959259,0.30040738,1.7878895,0.69782972,275.32889,1.1779071,0.082193963,3.2004201,1.402971,0.91754407,239.625
mol1367,Clc1cccc(F)c1C=NO,133,6,0.5,1,3,2.3361123,6.6155171,152,14,6,16,32.738876,2.0461798,5,2,0.125,6,16,1,3,0.1875,9,0,6.2156863,3.809401,3.24682,2.032692,0,173.57399,11,0,0,7,1,1,0,1,1,0,0,11,8.2675848,4.5604777,5.2532187,2.8914115,0,0.68403846,4.4594316,50,2.4585795,0.82261229,-0.82261229,0.29979238,0.32327533,2.2085397,38.327206,9.0208454,0,10.324173,0,0,24.509808,41.836849,10.885262,0,11.908636,11.166143,0,0.79150087,0.62618321,0.1440486,0.20849916,0.37381679,0.064450569,126.78851,100.3067,23.07478,33.398952,59.880764,10.324173,0.82300001,-0.824,0.82300001,-0.824,0.30012152,0.32281554,0.79150087,0.62618321,0.1440486,0.20849916,0.37381679,0.064450569,126.78851,100.3067,23.07478,33.398952,59.880764,10.324173,0.30012152,0.32281554,9.090909,4.1326532,2.2145329,7.4016442,3.2882309,1.7260529,2.2125742,20.292965,7.089035,4.1928272,2,0,0,1,9,10.885262,0,0,0,124.96471,0,16.965525,2.5848,0,0,42.818459,0,3.185575,19.399862,0,65.551178,0,54.108757,4.2619801,0,34.359974,25.604103,3.185575,12.621625,52.929554,0,56.363003,32.59,0.9172098,160.18747,189.24133,2.8199999,1.6167402,-101.87987,-414.26495,-22.923019,-9.48001,9.48001,-0.61989999,24.433331,3.8541908,-0.72759748,18.789862,0.00034039211,-3.4707112,0.52984565,1.2501611,0.03275099,0.0089309728,19.517458,2.0226169,-100.92884,-412.08429,-34.128349,-9.8008404,9.8008404,-0.71202999,0.41207689,1015.8049,2.4191501,1.4799426,-91.803398,-398.38156,-15.43843,-9.4668303,9.4668303,-0.74399,326.80496,151.70082,175.10416,239.00479,87.800171,124.84977,144.28583,23.403339,19.436052,0.46419373,0.5358063,0.73133773,0.2686623,0.38203144,0.44150436,166.47083,1.2136716,4.0839997e-05,2.3374407,1.392684,0.01493769,143.01562
mol2188,O=C1C2(CCCCC2)C(=O)C21CCCCC2,166,8,0.5,1,4,2.6617434,7.7209449,392,28,0,36,44.375771,1.2326603,20,0,0,0,38,2,0,0,36,0,9.8875647,9.0710678,6.8224621,6.4142137,0,220.312,16,0,0,14,0,0,0,0,2,0,0,18,11.225768,9.2257681,7.7236147,6.5689139,0,0.58587331,5.1699252,92,1.8112595,1.0388333,-1.0388333,0.15379916,0.28428689,85.307716,0,0,16.917038,0,0,0,34.805252,52.207878,0,0,0,27.133842,0,0.87459618,0.52755028,0.12540382,0.12540382,0.47244969,0,189.23788,114.14697,27.133842,27.133842,102.22476,0,1.046,-1.04,1.046,-1.04,0.15296367,0.28365386,0.87459618,0.52755028,0.12540382,0.12540382,0.47244969,0,189.23788,114.14697,27.133842,27.133842,102.22476,0,0.15296367,0.28365386,11.111111,3.75,1.3161157,9.8559999,3.2980409,1.1500744,2.0315931,39.579861,23.78014,6.2820206,2,0,0,0,12,27.133842,0,0,0,158.08495,16.917038,0,3.0392001,0,11.375222,47.724434,0,0,0,0,0,188.68405,0,6.105,47.724434,0,0,0,0,188.68405,11.375222,0,34.139999,0.69592583,216.37173,316.57397,3.6400001,0.023452079,-117.49641,-792.2937,-89.767601,-10.00026,10.00026,0.45098001,3.5315762,3.7395523,1.0654294,15.051741,1.2359149e-05,-2.1290138,-0.9506495,2.5472879,0.023557302,-16.856367,13.986311,0.046195239,-117.90512,-783.30737,-92.136757,-10.35308,10.35308,0.30157,0.00044712448,1727.1632,2.799933,0.0085440036,-110.82058,-780.38904,-95.077553,-10.21656,10.21656,0.37608001,431.50662,310.72638,120.78024,380.34299,51.163635,325.01981,125.61145,189.94615,199.40836,0.72009647,0.27990356,0.88143027,0.11856975,0.75322086,0.2910997,253.67392,0.9375602,0.1175573,2.8622937,1.3362176,0.98138404,234.98438
mol3617,Clc1ccccc1N=Nc1c2N=C(C)C=C([nH0]2[nH0]c1N)C(F)(F)F,239,11,0.45454547,0.83333331,6,3.2898402,8.8825531,1323,39,11,34,66.186821,1.9466712,10,5,0.1388889,11,36,3,6,0.16666667,22,0,12.967957,7.8867512,7.0425167,3.6547005,0,354.72299,24,0,0,14,1,3,0,6,0,0,0,26,17.482763,9.0769854,11.269876,4.9990187,0,0.43739632,5.7004399,130,1.6626676,1.9629611,-1.9629611,0.221295,0.14439598,19.495708,25.846676,30.637129,29.080677,0,0,9.0455017,55.51239,54.091755,18.842079,45.146946,5.6825762,6.6511192,0,0.92874372,0.61968899,0.041107856,0.071256258,0.38031104,0.030148402,278.65335,185.92686,12.333695,21.379198,114.10569,9.0455017,1.961,-1.96,1.961,-1.96,0.22131565,0.14438775,0.92874372,0.61968899,0.041107856,0.071256258,0.38031104,0.030148402,278.65335,185.92686,12.333695,21.379198,114.10569,9.0455017,0.22131565,0.14438775,18.781065,7.3188691,4.0655999,14.089994,5.4169025,2.9798086,3.1801717,41.75893,18.92107,8.1553411,4,0,0,1,12,33.945694,0,0,17.742489,187.32402,49.179329,0,5.0696001,32.897186,28.955841,0,0,0,50.111546,0,94.473274,0,127.52434,8.5704403,0,113.43147,7.7595162,0,16.426689,121.11311,2.7567475,72.474655,80.919998,0.92195725,300.03256,384.74994,3.55476,2.8696449,-216.7099,-1309.2628,20.62841,-8.6205997,8.6205997,-1.36421,54.036617,10.233129,4.1229606,35.575768,0.021905852,-3.3605835,-0.81803608,3.4215124,0.98200935,5.6023407,31.452805,4.454742,-215.31259,-1311.0039,-26.459459,-9.1946697,9.1946697,-1.55186,0.79276693,5906.2188,4.0804691,3.0049682,-191.7424,-1266.0505,-19.85647,-8.8193502,8.8193502,-1.55485,546.93518,247.58447,299.35071,523.65161,23.283577,485.51315,586.72736,51.766232,101.21423,0.45267609,0.54732394,0.95742899,0.042571001,0.88769782,1.0727549,321.50409,1.2643983,0.017935213,3.7681105,2.0625918,0.50463444,280.54688
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mol86,OC1(CC)c2ccccc2C1C,51.5,6,0.5,1,3,2.2885394,6.885026,178,18,6,26,30.854715,1.1867199,14,4,0.14814815,6,27,0,4,0.14814815,21,0,7.5410719,7.0938582,4.5163178,4.2927108,0,162.23199,12,0,0,11,0,0,0,0,1,0,0,13,8.7675848,7.7675848,5.698524,5.198524,0,0.68129086,4.7004399,66,2.1169858,0.80713302,-0.80713302,0.26097476,0.47496679,38.388474,17.061544,0,0,10.324173,0,0,13.118393,86.514969,0,0,0,0,7.7675405,0.89552939,0.62018681,0.04485368,0.10447064,0.37981322,0.059616961,155.08337,107.4009,7.7675405,18.091713,65.774193,10.324173,0.80800003,-0.80599999,0.80800003,-0.80599999,0.26113862,0.47518611,0.89552939,0.62018681,0.04485368,0.10447064,0.37981322,0.059616961,155.08337,107.4009,7.7675405,18.091713,65.774193,10.324173,0.26113862,0.47518611,8.5917158,2.75,1,6.9343848,2.1719646,0.77641004,1.2551032,29.497103,15.304898,4.9491234,1,0,0,1,11,0,0,0,0,144.48499,0,13.566921,2.7128,25.385227,0,0,0,6.37115,0,4.4107962,70.572739,18.868406,66.652031,4.9161801,0,25.385227,0,10.781946,0,89.441139,0,66.652031,20.23,0.66044086,173.17509,245.64197,2.802,1.2353319,-83.276207,-471.01434,-1.13447,-9.3688698,9.3688698,0.43134001,27.24301,7.3861899,0.014558515,19.003222,0.00097267068,0.85281914,-0.32582378,2.4394829,0.053049192,-1.2610348,18.988665,1.3346568,-83.538727,-467.15512,-15.29563,-9.3359499,9.3359499,0.15624,0.32646692,925.75873,2.3888047,1.2002454,-78.576752,-462.43198,-9.2792997,-9.5169001,9.5169001,0.28362,374.58459,246.98784,127.59675,343.2298,31.354801,199.56618,102.84298,119.39109,96.723198,0.65936464,0.34063533,0.91629446,0.08370553,0.53276664,0.27455208,207.53783,0.90482336,0.16233805,2.240828,1.5542177,0.90285641,179.29688
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mol3079,Clc1cc(Cl)c(c(Cl)c1)C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1,207,12,0.5,1,6,3.2086794,9.6839399,2272,58,17,41,82.492012,2.0120003,10,5,0.11363637,17,44,1,5,0.11363637,25,1,17.481615,10.618802,9.7405472,5.6814094,0,485.67999,31,0,0,20,3,3,0,4,1,0,0,34,22.499271,12.507708,14.629248,7.8130798,0,0.36875206,6.0874629,172,1.7297832,2.1650462,-2.1650462,0.20152953,0.13004431,22.241705,59.0653,30.187557,19.649082,0,0,9.0455017,49.019615,125.51055,0,62.889435,0,9.1548758,0,0.95294183,0.63753277,0.023670467,0.047058143,0.36246723,0.023387674,368.56323,246.57448,9.1548758,18.200378,140.18915,9.0455017,2.1659999,-2.165,2.1659999,-2.165,0.20129271,0.13025405,0.95294183,0.63753277,0.023670467,0.047058143,0.36246723,0.023387674,368.56323,246.57448,9.1548758,18.200378,140.18915,9.0455017,0.20129271,0.13025405,24.134949,9.3306217,4.5370369,20.005472,7.6831846,3.7179224,4.9582491,55.28093,19.697069,11.175485,2,0,0,1,22,27.163528,0,0,17.742489,286.86963,41.801922,0,6.4598842,43.897076,18.439579,0,47.661102,9.1278973,8.0001755,12.170312,136.76086,0,167.14087,11.04724,0,105.37916,7.7595162,42.955215,46.155754,123.50229,0,117.44593,76.860001,0.95258898,386.76361,509.85263,5.5117602,6.7449374,-278.34824,-2018.4752,-4.3429599,-9.2023296,9.2023296,-0.84226,73.850441,16.912189,-3.4314044,49.63913,0.040039361,-4.2371783,1.5378891,7.1791172,0.37760559,-1.457919,53.070534,7.0252323,-275.26166,-1994.7109,-43.237629,-9.5678797,9.5678797,-1.1069,0.22112912,7508.9707,3.9320145,6.7438207,-248.66077,-1968.124,-41.272141,-9.2824802,9.2824802,-1.13462,623.60596,220.3943,403.21167,605.88605,17.719931,477.37405,872.95325,182.81735,395.57919,0.35341918,0.64658082,0.97158474,0.028415266,0.76550591,1.3998475,402.93732,1.3037843,0.12012077,3.481024,2.0262883,1.2064687,372.51562
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mol3378,O=C1NC(=O)C(N1)=Cc1ccccc1,222,8,0.5,1,4,2.7725205,7.2922354,314,16,6,22,36.888214,1.6767371,8,1,0.043478262,6,23,3,2,0.086956523,14,0,7.2805982,5.4641018,4.1462822,2.7380338,0,188.18599,14,0,0,10,0,0,0,2,2,0,0,15,9.9662552,6.5520415,6.7540202,3.9663265,0,0.61744827,4.9068904,70,1.8006353,1.4308861,-1.4308861,0.22876295,0.2120197,0,25.592316,6.6995511,17.238026,0,12.949531,17.440542,14.463444,61.274521,0,0,13.566921,13.703812,0.13689101,0.68427867,0.56343526,0.1497148,0.3157213,0.43656474,0.16600651,125.26785,103.14558,27.407623,57.797699,79.919968,30.390074,1.431,-1.432,1.431,-1.432,0.22851153,0.21159218,0.68427867,0.56343526,0.1497148,0.3157213,0.43656474,0.16600651,125.26785,103.14558,27.407623,57.797699,79.919968,30.390074,0.22851153,0.21159218,10.515555,4.6799998,2.75,7.0891247,3.0481606,1.7441061,1.543485,26.738344,11.981656,5.1598864,2,0,0,2,7,27.133842,0,0,11.365152,97.059509,37.089626,0,0.86690003,36.0215,10.088739,23.862217,0,3.185575,2.7567475,0,88.215919,17.643185,23.862217,5.1093402,47.724434,0,36.0215,5.9423227,0,88.215919,27.731924,0,58.200001,0.77852643,183.06555,241.72076,1.235,2.6245859,-105.97092,-537.95691,-6.1251202,-9.2664604,9.2664604,-0.67923999,35.229935,16.640898,-6.178638,10.109165,0.015780844,-6.7907257,-0.28897598,1.5369353,0.39928097,7.2161307,16.287804,2.7881172,-106.22783,-535.95728,-32.465778,-9.3068399,9.3068399,-0.63690001,0.37695509,1583.1208,2.9004366,2.6619148,-96.23877,-522.52948,-31.885229,-9.2503595,9.2503595,-0.81321001,380.48819,217.65865,162.82954,270.9325,109.55571,311.46951,233.17191,54.829098,78.297607,0.57205099,0.42794901,0.7120654,0.28793457,0.81860495,0.61282301,202.14444,1.0697135,0.073239721,2.7747793,1.261555,0.75093406,175.92188
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mol1934,N#CC(=CNc1ccccc1)c1ccccc1,156,10,0.5,1,5,3.1012123,7.8573198,572,21,12,29,37.258541,1.2847773,12,4,0.13333334,12,30,1,5,0.16666667,16,1,9.2980661,8.350853,5.3723245,4.6100426,0,220.27499,17,0,0,15,0,0,0,2,0,0,0,18,11.924439,10.217332,8.3981781,6.7828231,0,0.54234898,5.1699252,80,1.7113919,1.0212944,-1.0212944,0.13029064,0.25811815,23.445467,49.127785,28.91852,0,0,0,0,26.718348,98.03923,0,17.742489,0,0.13689101,0,0.99943924,0.58426946,0.00056073285,0.00056073285,0.41573054,0,243.99184,142.63696,0.13689101,0.13689101,101.49177,0,1.021,-1.022,1.021,-1.022,0.13026445,0.25831702,0.99943924,0.58426946,0.00056073285,0.00056073285,0.41573054,0,243.99184,142.63696,0.13689101,0.13689101,101.49177,0,0.13026445,0.25831702,13.432098,7.4380164,4.3017831,8.5155649,4.5654402,2.5725555,2.2869,36.601517,14.438484,7.0285363,1,0,0,1,14,17.742489,0,0,5.6825762,203.10104,6.6995511,0,3.6631839,0,18.01075,0,47.661102,3.185575,0,0,196.83177,0,2.7567475,7.0096698,0,31.059357,0,19.787321,23.953074,193.64619,0,0,35.82,0.67051184,244.12874,328.5177,2.971,3.8321598,-108.30863,-637.6026,97.189323,-8.4323196,8.4323196,-0.36825001,53.488098,4.9889355,1.1790901,36.13266,0.0026970978,-1.5308009,0.201004,3.1228712,0.088152833,9.0399294,34.953571,3.7077253,-108.37525,-634.09436,101.13311,-8.4948301,8.4948301,-0.40871999,0.48050892,2895.3533,3.6255023,3.9027741,-99.056793,-622.19952,99.486198,-8.4840097,8.4840097,-0.54778999,481.70319,242.21843,226.93968,479.25467,2.4485266,247.30502,231.93236,15.278749,15.372663,0.50283754,0.47111934,0.99491692,0.0050830608,0.5133971,0.48148397,263.53098,0.9424789,0.041870449,3.6177702,1.5083417,0.74027789,233.71875
mol2754,Clc1cccc(Cl)c1C(C#N)c1[nH0][nH0]c(Sc2ccccc2)cc1,189.5,13,0.46153846,0.85714287,7,3.4644482,8.8524523,1443,37,18,35,59.657619,1.7045034,11,5,0.13513513,18,37,0,5,0.13513513,18,1,14.685025,9.850853,8.6608686,5.4314094,0,372.27899,24,0,0,18,2,0,0,3,0,0,1,26,16.940947,11.819627,11.685872,7.6910715,0,0.43739632,5.7004399,122,1.505975,1.208195,-1.208195,0.1025805,0.16183807,15.432633,73.918304,8.6756124,0,0,0,0,73.529427,127.94413,9.4210396,27.163528,0,0,0,1,0.70832783,0,0,0.2916722,0,336.08466,238.05812,0,0,98.02655,0,1.209,-1.209,1.209,-1.209,0.1025641,0.16211745,1,0.70832783,0,0,0.2916722,0,336.08466,238.05812,0,0,98.02655,0,0.1025641,0.16211745,18.781065,9.087347,4.8034024,15.410436,7.3883252,3.8795998,4.7440548,49.574722,17.125277,10.155612,3,0,0,0,19,36.584568,0,0,0,274.95013,15.375164,0,5.4146838,0,33.326015,0,47.661102,5.9423227,2.6726406,4.4107962,183.43306,0,110.51683,9.7195997,0,64.385368,2.6726406,26.954865,7.0012131,176.43184,0,110.51683,49.57,0.83845007,336.08466,444.00854,6.0970001,2.5953827,-174.14389,-1161.1021,135.30334,-8.6137199,8.6137199,-0.61333001,66.858177,8.9446335,-1.0034707,47.789013,0.02274037,-1.360198,-1.4312191,7.7233696,0.4573302,3.8096385,48.792484,2.511513,-174.02684,-1153.9934,117.50099,-9.3042097,9.3042097,-0.86010998,0.26167959,5860.6074,3.9676838,2.5264246,-156.31395,-1129.1809,144.56729,-9.0989199,9.0989199,-0.96064001,588.24744,233.3672,354.88022,588.24744,0,282.14093,429.05017,121.51302,146.90924,0.39671606,0.60328394,1,0,0.47962973,0.7293703,354.40607,1.1401021,0.11887842,3.6343949,1.9987311,1.253094,326.53125
mol2047,O=C1CC2CC(O)CCC2(C)C2CC(O)C3(C)C(CCC3C(C)CCC(=O)OCC)C12,160.5,16,0.5,1,8,3.5844371,9.6115084,2569,63,0,73,91.558784,1.25423,42,12,0.15789473,0,76,2,12,0.15789473,74,0,19.809042,17.689871,12.668848,11.251403,1,434.617,31,0,0,26,0,0,0,0,5,0,0,34,22.551678,17.84457,14.6231,11.405451,0,0.36875206,6.0874629,174,1.5376256,2.3032353,-2.3032353,0.11382256,0.17009835,170.95653,41.822693,8.458519,0,20.648346,14.708499,0,79.656868,56.243034,0,0,0,27.133842,18.038837,0.81600285,0.4137221,0.1032124,0.18399718,0.5862779,0.080784775,357.13763,181.07259,45.17268,80.529526,256.59457,35.356846,2.3,-2.3010001,2.3,-2.3010001,0.11391304,0.17036071,0.81600285,0.4137221,0.1032124,0.18399718,0.5862779,0.080784775,357.13763,181.07259,45.17268,80.529526,256.59457,35.356846,0.11391304,0.17036071,24.134949,8.9818439,3.9669421,22.730574,8.4417458,3.7227769,6.1898623,77.775307,49.746693,11.991298,4,0,0,2,24,27.133842,0,0,0,312.13699,25.670774,27.133842,4.1353998,50.770454,13.433075,71.661621,20.926258,26.464777,0,0,0,169.81564,133.30406,11.80346,58.724319,50.770454,26.464777,12.937299,0,169.81564,34.359333,133.30406,83.830002,0.69702232,437.66718,623.53381,3.9360001,5.3493938,-239.0549,-2280.5859,-274.83405,-10.09585,10.09585,1.00001,122.94988,28.232462,-1.0703533,55.958996,0.035597652,-5.5659924,0.83123118,13.160942,0.15766096,24.730652,57.02935,5.3454385,-239.85281,-2237.7029,-185.58612,-10.45125,10.45125,0.76428998,1.1192259,9716.8291,4.7283425,5.1363344,-225.46693,-2252.4375,-257.3566,-10.29664,10.29664,0.92322999,679.66107,505.12933,174.53174,534.31848,145.34261,1161.7975,401.59753,330.5976,760.19995,0.74320769,0.25679231,0.78615427,0.2138457,1.7093776,0.59087908,472.54453,0.97097385,0.083706006,4.5239677,1.4956017,1.3088739,447.60938
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mol3516,O=C1N(c2ccccc2)c2ccccc2c2[nH0]c(N)[nH0]c(C)c12,232.5,10,0.5,1,5,2.9558485,8.8023348,1026,43,18,37,56.388157,1.5240042,14,3,0.075000003,18,40,1,3,0.075000003,21,0,12.523392,10.196153,7.2960806,5.2380338,0,302.33701,23,0,0,18,0,0,0,4,1,0,0,26,15.974327,11.982763,11.164703,7.3770099,0,0.46357921,5.7004399,128,1.6437018,1.7387162,-1.7387162,0.15365629,0.15889528,15.004698,67.395218,17.238026,15.681574,0,12.949531,0,55.51239,73.529427,0,0,11.365152,20.21804,0,0.845851,0.5559997,0.10932448,0.15414898,0.4440003,0.0448245,244.36133,160.625,31.583193,44.532722,128.26904,12.949531,1.739,-1.7410001,1.739,-1.7410001,0.15353651,0.15852958,0.845851,0.5559997,0.10932448,0.15414898,0.4440003,0.0448245,244.36133,160.625,31.583193,44.532722,128.26904,12.949531,0.15353651,0.15852958,16.467455,6.7188368,2.909091,10.863925,4.3404064,1.849419,2.0501673,46.217102,20.222898,8.767643,3,0,0,1,12,24.932074,0,0,17.742489,176.10197,55.42931,0,3.3261199,36.0215,38.829842,0,0,29.804539,0,0,164.73099,0,40.738602,8.9528904,23.862217,33.57106,3.1243138,5.9423227,13.35491,191.68585,5.2587838,33.326015,72.110001,0.73852068,288.89404,409.3819,2.2349999,2.653897,-158.00096,-1126.8466,82.262032,-8.7068901,8.7068901,-0.71121001,94.573143,13.715091,-6.0117846,56.215363,0.086689025,-1.6811407,1.6657956,6.1673317,0.60140574,16.72287,62.227146,2.6435819,-158.22926,-1121.0488,50.035851,-8.8427095,8.8427095,-0.9048,0.41053078,3594.9038,3.4482441,2.392324,-142.67468,-1098.2271,46.071941,-8.67626,8.67626,-0.96569997,524.37677,328.34552,196.03122,461.83356,62.543179,570.99286,341.29034,132.31432,229.70253,0.62616342,0.37383658,0.88072854,0.11927146,1.0888982,0.65084952,305.31674,1.0462053,0.048645262,3.1858089,2.2670987,0.7026515,288.98438
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mol3706,S=C1NC(=O)C(=NNc2ccc(OC)cc2)C(=O)N1,246,12,0.5,1,6,3.2878666,8.1629601,784,27,6,29,56.853531,1.9604666,10,4,0.13333334,6,30,4,5,0.16666667,20,0,10.706104,6.309401,5.6515741,2.3213673,0,278.29199,19,0,0,11,0,0,0,4,3,0,1,20,13.828063,7.2925286,9.0965557,3.2996597,0,0.5023343,5.321928,94,1.7371401,2.0178921,-2.0178921,0.13956757,0.17241316,31.697208,51.482845,31.384512,25.857038,6.6995511,25.899061,0,49.019615,0,0,13.296394,0,27.133842,2.7775381,0.76433343,0.34770301,0.11276776,0.23566657,0.65229702,0.1228988,202.73761,92.227386,29.911381,62.509995,173.02022,32.598614,2.016,-2.0179999,2.016,-2.0179999,0.13988096,0.17244796,0.76433343,0.34770301,0.11276776,0.23566657,0.65229702,0.1228988,202.73761,92.227386,29.911381,62.509995,173.02022,32.598614,0.13988096,0.17244796,15.39,7.1358023,4.2314048,11.996115,5.4791098,3.2109714,3.4593699,35.733929,17.884069,7.061945,4,0,0,3,5,67.939392,0,0,20.786192,98.89241,63.427063,0,-0.234,47.021389,31.447065,47.724434,0,0,52.046875,0,70.572739,0,53.192204,7.2936101,47.724434,27.662895,36.0215,5.2434282,20.644976,70.572739,13.558836,80.575897,123.91,0.86374187,265.24762,322.19348,0.0020000001,6.4338636,-152.96193,-876.04688,-10.60321,-9.0064001,9.0064001,-1.44017,58.589565,18.110401,-1.8522267,32.513638,0.00010776606,-4.2206511,0.71560693,1.8221083,1.3717197,5.4277029,34.365864,5.7570944,-154.80597,-875.20679,-26.06822,-9.0177202,9.0177202,-1.38088,0.91783184,4733.0605,4.1240191,8.1110888,-137.52225,-852.50854,-18.755251,-9.0671701,9.0671701,-1.7331899,492.2135,346.44531,145.76819,376.43512,115.77838,698.43378,294.16019,200.67714,404.27356,0.7038517,0.29614827,0.76478016,0.23521984,1.4189651,0.59762722,270.81647,1.1512306,0.0034760621,4.0330119,1.3684092,0.23777887,241.73438
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mol1384,O=[N+]([O-])c1ccc(cc1)C1OC(=O)c2ccccc2C1C(=O)OC,133.5,11,0.45454547,0.83333331,6,3.213012,8.8984308,1266,42,12,37,59.647415,1.6120923,13,5,0.12820514,12,39,3,5,0.12820514,24,0,12.670206,9.7735023,7.1472783,5.0980763,1,327.29199,24,0,0,17,0,0,0,1,6,0,0,26,17.26722,11.275657,11.524076,6.9494896,0,0.43739632,5.7004399,126,1.7513762,2.0235655,-2.0235655,0.14562741,0.15714531,53.77285,57.421207,4.9049287,0,0,36.11655,0,41.181789,36.764713,0,0,0,61.064888,5.0075121,0.65504026,0.48616529,0.22304092,0.34495974,0.51383471,0.1219188,194.04549,144.01891,66.072403,102.18895,152.21553,36.11655,2.0250001,-2.023,2.0250001,-2.023,0.14567901,0.15719229,0.65504026,0.48616529,0.22304092,0.34495974,0.51383471,0.1219188,194.04549,144.01891,66.072403,102.18895,152.21553,36.11655,0.14567901,0.15719229,18.781065,8.1314831,3.9077277,13.365939,5.6940284,2.7045848,3.1710849,44.500309,21.215691,8.4110279,2,0,0,0,15,27.133842,0,0,0,183.4471,75.055107,0,2.8585999,0,22.576544,45.861992,50.935009,33.418941,35.383869,4.4107962,141.14548,6.4686494,2.7567475,8.2562904,76.809822,0,50.935009,20.436171,2.7567475,141.14548,15.490929,35.383869,98.419998,0.81889307,296.23444,399.67609,3.223,7.7252092,-194.31326,-1311.2637,-97.09523,-10.41455,10.41455,-1.27086,71.264145,12.512934,-1.4955553,49.580536,0.022130705,-4.5595055,1.2850965,4.3711987,0.40875947,3.4922481,51.076092,7.5417099,-194.80684,-1298.0609,-81.87825,-10.22481,10.22481,-1.4335901,1.4069234,4561.3955,3.7331994,7.5668402,-179.31396,-1287.062,-111.05466,-10.44429,10.44429,-1.31203,529.1571,298.14343,231.0137,368.39536,160.76176,603.74042,467.34073,67.12973,136.39972,0.56343079,0.43656918,0.69619274,0.30380723,1.1409473,0.88317949,319.9765,1.1544691,0.14284398,3.2821732,1.5769008,1.2404877,283.5
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mol2327,O=C(Nc1cccc(NCC(=O)c2ccccc2)c1)C,171,12,0.5,1,6,3.3895719,8.3157911,937,25,12,36,54.117302,1.5032583,16,7,0.1891892,12,37,2,7,0.1891892,23,0,11.219756,9.4032593,6.3474059,4.8356042,0,268.31598,20,0,0,16,0,0,0,2,2,0,0,21,14.372033,10.957819,9.6478672,6.7684216,0,0.48464775,5.3923173,96,1.6764473,1.617857,-1.617857,0.13730213,0.20169638,47.151478,60.111572,8.6190128,17.077532,12.949531,0,0,36.764713,73.529427,0,0,0,27.270733,0.13689101,0.85770237,0.48553059,0.096638121,0.14229763,0.51446939,0.045659501,243.25372,137.70175,27.407623,40.357155,145.90912,12.949531,1.617,-1.617,1.617,-1.617,0.13729128,0.20160791,0.85770237,0.48553059,0.096638121,0.14229763,0.51446939,0.045659501,243.25372,137.70175,27.407623,40.357155,145.90912,12.949531,0.13729128,0.20160791,16.371881,8.4444447,5.7315297,11.472034,5.7959538,3.8745465,3.324569,42.632687,20.727312,7.9299421,2,0,0,2,12,27.133842,0,0,11.365152,194.19295,34.807152,0,2.9398,0,46.967896,23.862217,18.439579,27.047791,0,0,158.78867,0,38.839512,8.0007896,47.724434,0,0,3.185575,41.534996,158.78867,29.385973,33.326015,58.200001,0.71267301,283.61087,376.49243,2.224,3.1501837,-144.08763,-885.10242,-15.14877,-8.3647099,8.3647099,-0.58668,63.005501,11.742712,-1.7356622,41.616016,0.0024786654,-2.4851735,1.0810951,3.3797286,0.32554385,5.1834698,43.351677,2.4004645,-144.37695,-881.85168,-8.2918901,-8.4887505,8.4887505,-0.42724001,0.2878356,5500.6636,4.5277691,2.6491919,-132.41339,-865.74628,-25.09823,-8.4637699,8.4637699,-0.59043998,531.896,328.64584,203.25015,464.92999,66.966003,531.42035,328.65552,125.39568,202.76482,0.61787611,0.38212386,0.87409943,0.12590055,0.99910569,0.61789429,304.66406,0.95784378,0.0042995103,4.6103191,1.5137693,0.30230162,280.125
mol3304,OC1CCC2(C)C3CCC4(C)C(CCC4(O)C(O)C)C3CCC2(C)C1,219,11,0.45454547,0.83333331,6,3.1145928,9.0151243,1278,59,0,63,74.285004,1.1791271,38,8,0.12121212,0,66,0,8,0.12121212,66,0,16.592354,15.250712,10.659056,9.9190512,0,350.543,25,0,0,22,0,0,0,0,3,0,0,28,18.250711,15.250712,11.573751,9.9190512,0,0.43513325,5.8073549,152,1.6681539,1.8689053,-1.8689053,0.11252303,0.20962407,140.75774,18.34063,0,0,30.972517,0,0,97.059494,56.243034,0,0,0,0,23.30262,0.85198069,0.4816381,0.063550979,0.14801933,0.51836193,0.084468342,312.40091,176.60515,23.30262,54.275139,190.07089,30.972517,1.875,-1.869,1.875,-1.869,0.112,0.20973782,0.85198069,0.4816381,0.063550979,0.14801933,0.51836193,0.084468342,312.40091,176.60515,23.30262,54.275139,190.07089,30.972517,0.112,0.20973782,18.367348,5.5104165,2.1797709,18.367348,5.5104165,2.1797709,4.0484695,66.464134,41.541866,9.8471003,3,0,0,3,22,0,0,0,0,283.45291,0,40.700764,3.892,76.155678,0,12.937299,0,13.232388,0,0,0,169.81564,133.30406,9.89814,0,76.155678,13.232388,12.937299,0,169.81564,0,133.30406,60.689999,0.67241383,366.67603,521.32031,4.467,2.3940763,-186.6188,-1664.7847,-175.30434,-8.9949999,8.9949999,1.04246,479.83969,234.23601,-0.18035991,124.46442,0.25277588,-2.1864161,2.2270699,85.130821,0.2147719,34.792473,124.39201,2.2289393,-187.0406,-1664.8622,9.6425304,-5.8679199,5.8679199,-2.70398,0.47826925,5320.5605,3.8959024,3.0214789,-176.74561,-1661.6779,-169.71481,-9.24156,9.24156,0.81509,569.7796,445.66251,124.1171,465.70239,104.07722,835.61719,231.97485,321.54541,603.64233,0.78216648,0.21783352,0.81733775,0.18266225,1.4665622,0.40713084,378.90863,0.94315177,0.13101123,3.5327568,1.6493677,1.2786981,371.67188
mol2632,Clc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C1C(=O)c2ccccc2C1=O,184.5,10,0.5,1,5,3.0936658,8.91502,1206,44,12,31,57.815468,1.865015,7,3,0.090909094,12,33,4,3,0.090909094,17,0,12.519262,8.0414515,7.0007815,4.8480763,0,346.68201,24,0,0,15,1,0,0,2,6,0,0,26,17.593494,9.4387932,11.324275,6.6161566,0,0.43739632,5.7004399,130,1.8401469,1.9408545,-1.9408545,0.15235312,0.14989242,6.6256189,50.168674,4.5197463,16.917038,0,13.399102,0,12.254904,78.601562,0,0,0,94.995941,0,0.60936272,0.66978043,0.3423492,0.39063728,0.33021957,0.048288085,169.08754,185.8524,94.995941,108.39504,91.63018,13.399102,1.939,-1.941,1.939,-1.941,0.152656,0.14992271,0.60936272,0.66978043,0.3423492,0.39063728,0.33021957,0.048288085,169.08754,185.8524,94.995941,108.39504,91.63018,13.399102,0.152656,0.14992271,18.781065,7.3188691,3.3599999,13.590334,5.2154093,2.3679578,2.9532981,40.259552,12.500449,8.105752,2,0,0,0,14,27.133842,0,0,0,145.84288,98.178238,0,3.3455,0,25.546455,0,101.87002,57.281158,0,4.4107962,109.35971,0,44.66214,8.2944803,61.895664,0,101.87002,13.967521,9.014102,105.85911,11.375222,39.148643,125.78,0.93861985,277.48257,369.35294,3.2709999,8.0428772,-204.61591,-1280.984,13.39511,-10.80217,10.80217,-2.0003099,63.434727,18.644672,-11.102059,27.194483,0.051208727,-8.6816444,0.25936797,4.4987812,0.57087106,12.786216,38.296543,7.7956209,-204.19296,-1269.5372,23.65242,-10.53946,10.53946,-2.07547,1.3658652,4530.9302,3.6151643,7.9403973,-185.64067,-1249.9762,-23.610411,-10.75242,10.75242,-1.89297,513.28619,161.46869,351.81754,295.53891,217.74731,313.0878,682.87781,190.34883,369.79001,0.31457826,0.68542171,0.57577801,0.42422202,0.60996729,1.3304036,301.84369,1.3002607,0.11975429,3.2675273,1.4861667,1.1307452,266.625
mol1779,O=[N+]([O-])c1ccccc1C=CNC(=O)C,150,8,0.5,1,4,2.9175735,7.4946718,402,18,6,25,42.902954,1.7161182,10,5,0.2,6,25,3,6,0.23999999,16,0,8.1360598,5.9641018,4.2809134,2.9493587,0,206.20099,15,0,0,10,0,0,0,2,3,0,0,15,11.259149,6.9746914,7.1090608,4.1354284,0,0.56650949,4.9068904,68,2.3155742,1.3188779,-1.3188779,0.21095043,0.25233346,60.544655,31.82889,0,8.6190128,12.949531,6.6995511,0,24.509808,24.509808,0,0,0,47.497971,0.13689101,0.69035828,0.44480535,0.21921635,0.30964172,0.55519462,0.090425372,150.01218,96.654472,47.634861,67.283943,120.64164,19.649082,1.319,-1.318,1.319,-1.318,0.21076573,0.25265554,0.69035828,0.44480535,0.21921635,0.30964172,0.55519462,0.090425372,150.01218,96.654472,47.634861,67.283943,120.64164,19.649082,0.21076573,0.25265554,13.066667,6.5540166,4.5714288,8.9855185,4.3731699,2.9753051,2.6196799,28.87393,13.80607,5.5153875,1,0,0,1,9,13.566921,0,0,5.6825762,134.987,53.580132,0,1.7016,18.01075,12.344399,23.862217,50.935009,3.185575,0,0,87.787094,17.643185,36.082764,5.5947099,30.947832,0,68.945755,3.185575,2.7567475,87.787094,22.901968,33.326015,74.919998,0.78686774,217.29611,262.05295,1.488,6.5846071,-120.95778,-627.09985,2.8152001,-9.2441998,9.2441998,-0.84413999,43.027309,7.1186242,-2.5399623,22.338465,0.024476802,-7.2081032,0.76489109,1.8824087,0.34368101,10.898445,24.878428,6.5454845,-121.26547,-623.77289,13.76763,-9.3292398,9.3292398,-0.92593998,1.5198288,2099.6045,3.1909747,6.5381041,-110.19405,-610.45831,-14.05058,-9.1852398,9.1852398,-0.95090997,413.12762,241.67297,171.45467,279.00488,134.12274,318.76663,225.97725,70.218307,92.789398,0.58498377,0.4150162,0.67534792,0.32465208,0.77159363,0.54699135,225.89746,1.0837532,0.063917071,2.9551668,1.4890749,0.74712008,190.26562
mol2299,O=C1C(=CNc2ccc(OC)cc2)C2CCC1(C)C2(C)C,170.5,11,0.45454547,0.83333331,6,3.2589772,8.4562798,963,37,6,44,59.114418,1.3435094,23,7,0.15217391,6,46,2,8,0.17391305,38,0,13.194812,11.878315,7.5543661,6.1991944,0,285.38699,21,0,0,18,0,0,0,1,2,0,0,23,15.250712,12.836499,9.8980141,7.29706,0,0.48250595,5.523562,118,1.5572773,1.3315414,-1.3315414,0.12525758,0.2612845,93.621155,42.581608,8.6190128,8.458519,0,0,0,83.168159,56.243034,0,0,0,13.703812,2.503756,0.94753116,0.50378513,0.052468818,0.052468818,0.49621484,0,292.6915,155.61876,16.207567,16.207567,153.28029,0,1.335,-1.332,1.335,-1.332,0.12509364,0.26126125,0.94753116,0.50378513,0.052468818,0.052468818,0.49621484,0,292.6915,155.61876,16.207567,16.207567,153.28029,0,0.12509364,0.26126125,15.879017,5.5709877,2.3964498,12.940502,4.4904313,1.91538,2.7670681,49.720238,28.677761,8.364502,1,0,0,1,15,13.566921,0,0,5.6825762,243.45132,26.120346,0,4.0162001,10.999887,23.698362,23.862217,0,4.4107962,38.569443,0,87.787094,37.736813,107.97822,8.4318705,23.862217,10.999887,4.4107962,8.4290028,20.767498,125.5239,5.6876111,135.36191,38.330002,0.68527931,308.89905,416.45355,2.8310001,4.6784606,-150.39217,-1063.6193,-30.180149,-8.3072796,8.3072796,-0.02513,317.12564,190.09085,-0.034332003,76.797661,0.17692596,-3.8441839,-2.428292,42.925636,0.062767357,9.6086922,76.822823,6.1896019,-150.64729,-1051.5988,58.977001,-6.5257802,6.5257802,-2.8106699,0.90931726,4804.0898,4.1028767,4.0320449,-140.34251,-1043.3586,-42.51899,-8.22824,8.22824,-0.16438,541.86829,368.6431,173.22519,499.50842,42.359875,492.13852,230.73596,195.41791,261.40259,0.68031865,0.31968138,0.92182624,0.078173749,0.90822536,0.42581558,325.31268,0.95010233,0.08988779,4.0808854,1.394802,1.2235022,300.375
mol3018,O=C1N(C(=O)C2C(=NOC12)C(=O)c1occc1)c1ccccc1C,203.5,11,0.45454547,0.83333331,6,3.2111988,8.8921061,1251,41,11,36,60.00124,1.6667012,12,4,0.1025641,11,39,4,4,0.1025641,24,0,12.631821,9.6961527,7.3469534,4.9820509,0,324.29199,24,0,0,17,0,0,0,2,5,0,0,27,16.84457,11.1459,11.592224,6.6354284,0,0.44886449,5.7548876,134,1.5170234,2.2135522,-2.2135522,0.12064073,0.20764089,17.061544,55.062138,10.964937,13.363448,21.408051,12.949531,0,57.720928,36.764713,10.885262,0,5.9023595,40.700764,2.503756,0.70743728,0.5414812,0.17213124,0.29256269,0.4585188,0.12043146,201.82297,154.47778,49.106876,83.464462,130.80965,34.357582,2.2149999,-2.2130001,2.2149999,-2.2130001,0.12054176,0.20786263,0.70743728,0.5414812,0.17213124,0.29256269,0.4585188,0.12043146,201.82297,154.47778,49.106876,83.464462,130.80965,34.357582,0.12054176,0.20786263,17.415638,6.9575,2.9198506,12.093112,4.7476764,1.9675336,2.3922577,44.131516,21.804483,8.3743095,4,0,0,0,11,51.586025,0,0,0,159.1935,64.621315,0,1.71512,3.1243138,18.961926,65.411842,0,36.90741,28.907207,0,125.76553,0,36.082764,8.2508497,92.312759,19.399862,7.53511,15.103045,2.7567475,125.76553,18.961926,33.326015,89.18,0.82061177,285.28741,395.1832,1.079,4.4935222,-188.65866,-1275.7009,26.70015,-9.4027395,9.4027395,-0.94625002,79.613701,36.019787,-4.2626128,23.925468,0.13029103,-6.0182004,-0.56328368,4.5606937,0.56323177,15.540746,28.188082,4.1879058,-189.20404,-1259.989,-25.86915,-9.5001802,9.5001802,-0.83117002,0.81757003,4158.2183,3.5808451,4.3698354,-172.86784,-1246.4272,-20.94035,-9.4983702,9.4983702,-0.94047999,524.48987,266.21539,258.27448,406.32788,118.16201,589.66711,571.56146,7.9409184,18.105684,0.50757015,0.49242985,0.7747106,0.2252894,1.1242678,1.0897473,311.08054,1.1287696,0.069594659,3.3952479,1.8264502,0.89569354,287.29688
mol2895,O=C1CC2C(C)(C)CCCC2(C)C=2C(=O)C(O)=C(C(=O)C1=2)C(C)C,197.5,9,0.44444445,0.80000001,5,2.9034419,8.9337559,1092,53,0,50,65.542816,1.3108563,26,7,0.13461539,0,52,5,7,0.13461539,47,0,15.155087,13.483128,8.825614,7.9896345,0,330.42398,24,0,0,20,0,0,0,0,4,0,0,26,18.02458,14.02458,11.020397,8.7109957,0,0.43739632,5.7004399,138,2.0459948,1.7185937,-1.7185937,0.12653916,0.20717198,119.75304,2.2085397,8.458519,16.917038,18.782692,0,0,17.402626,102.4397,0,0,0,40.700764,7.7675405,0.79890889,0.50327539,0.14492789,0.20109111,0.49672458,0.056163222,267.17947,168.31062,48.468304,67.250992,166.11983,18.782692,1.726,-1.719,1.726,-1.719,0.12572421,0.20709714,0.79890889,0.50327539,0.14492789,0.20109111,0.49672458,0.056163222,267.17947,168.31062,48.468304,67.250992,166.11983,18.782692,0.12572421,0.20709714,18.781065,6.0205517,2.6441207,15.555362,4.9431667,2.1573472,3.2038646,55.744617,31.297382,9.101759,4,0,0,2,16,27.133842,0,0,0,221.31892,33.834076,27.133842,3.7083001,0,17.062834,71.586647,25.385227,8.8215923,14.800153,0,0,75.473625,166.63008,9.0385799,71.586647,0,34.206818,14.800153,0,75.473625,17.062834,166.63008,71.440002,0.71668231,334.43045,461.04666,3.079,3.1156051,-182.14087,-1500.0731,-137.83313,-10.01116,10.01116,-1.5623,75.349518,14.0178,1.7578512,48.198135,0.035212375,-6.5239859,1.8358991,8.3675947,0.31264287,2.894877,46.440285,3.2781284,-182.70091,-1477.2163,-112.15829,-10.05185,10.05185,-1.41234,0.47488654,3406.377,3.2107801,3.2583125,-171.10129,-1478.3756,-150.9342,-10.09051,10.09051,-1.50784,523.02057,350.38071,172.63988,418.78241,104.23817,604.75708,296.76794,177.74081,307.98914,0.66991764,0.33008239,0.80069965,0.19930032,1.1562778,0.5674116,344.99295,1.0067189,0.23629145,2.9775977,1.6850678,1.4474049,328.21875
mol230,OC1C=C(C)c2ccccc21,68.900002,5,0.40000001,0.66666669,3,2.1151943,6.6342177,137,15,6,21,25.800104,1.2285764,10,2,0.090909094,6,22,1,2,0.090909094,15,0,6.4113154,5.9641018,3.7462327,3.4880338,0,146.189,11,0,0,10,0,0,0,0,1,0,0,12,7.8449349,6.8449349,5.2876935,4.7103434,0,0.71860999,4.5849624,58,2.1101902,0.7706942,-0.7706942,0.27334565,0.49706331,12.796158,30.497244,0,0,10.324173,0,0,37.628201,49.019615,0,0,0,0,7.7675405,0.87778586,0.63779968,0.052471705,0.12221411,0.36220032,0.069742404,129.94122,94.415359,7.7675405,18.091713,53.617577,10.324173,0.77100003,-0.76899999,0.77100003,-0.76899999,0.27367055,0.49804941,0.87778586,0.63779968,0.052471705,0.12221411,0.36220032,0.069742404,129.94122,94.415359,7.7675405,18.091713,53.617577,10.324173,0.27367055,0.49804941,7.6388888,2.8027682,1.2098299,5.5528107,1.9644289,0.82048529,0.99164557,25.069929,10.93207,4.4730487,1,0,0,1,10,0,0,0,0,123.53506,0,13.566921,2.2323999,25.385227,0,0,0,6.37115,0,0,91.401497,6.4686494,33.326015,4.5163798,0,25.385227,0,12.839799,3.185575,88.215919,0,33.326015,20.23,0.6789664,148.03293,215.3111,2.0109999,1.6367202,-75.347397,-380.8461,-1.27382,-8.9310198,8.9310198,-0.10874,28.12616,14.572543,0.52217269,15.79675,0.0017200243,-1.3444234,-0.93652064,1.8185906,0.11881936,-3.1269236,15.274577,1.3746436,-75.527908,-379.58664,-11.58411,-8.8770103,8.8770103,-0.26141,0.33515957,734.19299,2.2410305,1.5467298,-70.766129,-373.2067,-5.8945498,-9.0472202,9.0472202,-0.21277,343.54956,199.46214,144.08742,297.64337,45.906197,153.78531,110.80322,55.374729,42.98209,0.58059204,0.41940793,0.86637676,0.13362321,0.44763649,0.3225247,177.17458,0.90240121,0.054339495,2.0521214,1.7502532,0.47836661,162
mol2230,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1c(C)cccc1C,167,9,0.44444445,0.80000001,5,3.027842,8.5088339,889,32,6,40,57.924744,1.4481187,19,7,0.16666667,6,42,3,7,0.16666667,33,0,12.166969,10.403259,7.2697186,6.1378636,0,285.34299,21,0,0,17,0,0,0,1,3,0,0,23,15.1459,11.438793,9.9860706,7.4375238,0,0.48250595,5.523562,114,1.6826909,1.724503,-1.724503,0.15310185,0.19195598,57.884182,21.326929,0,8.6190128,23.273705,14.708499,0,50.613747,61.274521,0,0,0,27.133842,7.9044313,0.73226964,0.53870773,0.1284682,0.26773036,0.46129227,0.13926215,199.7184,146.92654,35.038273,73.020477,125.81233,37.982204,1.728,-1.726,1.728,-1.726,0.15277778,0.19177288,0.73226964,0.53870773,0.1284682,0.26773036,0.46129227,0.13926215,199.7184,146.92654,35.038273,73.020477,125.81233,37.982204,0.15277778,0.19177288,15.879017,6.2456746,2.933454,12.336587,4.7864585,2.2245572,2.8118362,46.095066,23.346933,8.0154257,3,0,0,3,14,13.566921,0,0,5.6825762,166.9191,34.357582,27.133842,2.7648399,0,31.014997,47.724434,25.385227,24.014334,0,0,88.215919,18.868406,69.408775,7.98985,47.724434,0,43.028412,6.37115,20.767498,107.08433,13.004248,66.652031,66.400002,0.72965801,272.73886,391.06403,1.33,6.705277,-156.34511,-1109.5536,-63.453732,-9.0809498,9.0809498,0.095519997,96.005196,42.191364,-9.5946598,43.95961,0.70486635,-7.1920481,0.47227764,7.5024381,14.637509,1.1746358,53.554268,5.7767472,-156.74855,-1094.6892,-31.77779,-9.3310299,9.3310299,-0.039969999,1.0486898,3291.144,3.3961732,6.9096117,-145.26108,-1088.3929,-76.165138,-9.4228001,9.4228001,-0.13125999,497.7287,298.24448,199.48422,413.14661,84.582108,515.36646,344.30978,98.760262,171.0567,0.59921092,0.40078905,0.83006382,0.16993617,1.0354365,0.69176191,301.02066,1.0065008,0.105074,3.0665295,1.7603691,0.99401921,283.5
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mol3671,S=C1NC(=O)C(=NNc2ccccc2C)C(=O)N1,242,10,0.5,1,5,3.0719101,8.0302029,638,26,6,28,53.332909,1.9047468,10,3,0.10344828,6,29,4,4,0.13793103,19,0,10.297856,6.309401,5.5451846,2.8273504,0,262.293,18,0,0,11,0,0,0,4,2,0,1,19,13.120955,7.2925286,8.575387,3.8938468,0,0.52150291,5.2479277,90,1.8213458,1.8198769,-1.8198769,0.15475348,0.17397556,19.495708,30.228168,31.384512,25.857038,6.6995511,25.899061,0,33.211121,36.764713,0,13.296394,0,27.133842,0.27378201,0.76020896,0.44228792,0.10952365,0.23979102,0.55771208,0.13026737,190.23766,110.67985,27.407623,60.006237,139.56404,32.598614,1.8200001,-1.819,1.8200001,-1.819,0.15494506,0.17427158,0.76020896,0.44228792,0.10952365,0.23979102,0.55771208,0.13026737,190.23766,110.67985,27.407623,60.006237,139.56404,32.598614,0.15494506,0.17427158,14.409972,6.43787,3.75,11.064463,4.8599648,2.7954228,2.9873834,34.931931,15.96807,6.8766365,4,0,0,3,6,67.939392,0,0,20.786192,94.850967,52.46479,0,0.065820001,36.0215,31.447065,47.724434,0,3.185575,16.663008,0,70.572739,0,81.274788,7.1121101,47.724434,16.663008,36.0215,3.185575,20.644976,70.572739,13.558836,78.518044,114.68,0.84194535,250.2439,311.5321,0.34200001,5.3963737,-139.07912,-813.76532,23.15748,-9.2252197,9.2252197,-1.49114,54.001644,13.893834,-0.51803505,31.856771,0.00050977065,-6.2181039,0.41912177,2.5181575,1.3315433,5.3132501,32.374805,5.1735282,-140.84251,-813.24329,9.7444201,-9.2177896,9.2177896,-1.39843,0.63494724,3417.564,3.6096489,6.9983087,-124.80181,-790.03394,13.90005,-9.1793699,9.1793699,-1.78353,460.61465,305.91843,154.69626,361.03711,99.577568,556.77155,281.39249,151.22217,275.37903,0.66415256,0.33584744,0.78381592,0.21618409,1.2087576,0.61090648,259.6478,1.1162146,0.0053504291,3.3043392,1.6367736,0.24170126,234.98438
mol2114,S=C(NCc1ccccc1C)Nc1ccccc1,163.3,11,0.45454547,0.83333331,6,3.258594,8.0048008,702,22,12,34,48.370377,1.4226582,16,6,0.17142858,12,35,1,6,0.17142858,22,0,11.128004,8.9032593,6.3075132,4.5915871,0,256.37299,18,0,0,15,0,0,0,2,0,0,1,19,12.794683,10.380469,8.7540197,6.4519253,0,0.52150291,5.2479277,86,1.6304082,1.1672633,-1.1672633,0.11445531,0.24350056,54.385429,38.388474,48.622536,0,0,0,0,47.674564,85.784325,0,0,0,0.27378201,0,0.9990049,0.48607242,0.00099510374,0.00099510374,0.51392758,0,274.85535,133.73268,0.27378201,0.27378201,141.39644,0,1.17,-1.166,1.17,-1.166,0.11452992,0.24356775,0.9990049,0.48607242,0.00099510374,0.00099510374,0.51392758,0,274.85535,133.73268,0.27378201,0.27378201,141.39644,0,0.11452992,0.24356775,14.409972,7.5555553,4.8979592,11.317521,5.8430181,3.7445753,3.6738043,42.16869,19.951311,7.9132056,1,0,0,2,13,31.384512,0,0,11.365152,196.40149,19.866175,0,3.52002,18.01075,18.295273,0,0,6.37115,0,0,158.78867,0,99.714371,8.0887403,0,0,18.01075,6.37115,20.767498,177.22824,0.28452146,78.518044,56.150002,0.70382047,275.12912,364.25906,3.447,4.8950438,-119.16656,-792.40485,70.53698,-8.6039801,8.6039801,-0.37322,56.326389,8.4085464,-0.83831167,37.340912,0.15320882,0.5872193,0.29514024,3.5713277,0.35192201,6.5572538,38.179226,4.3013692,-120.80397,-789.96167,76.697617,-8.6568003,8.6568003,-0.30397999,0.10959918,2771.4805,3.2879088,5.8067174,-109.84596,-774.25787,73.174248,-8.6598501,8.6598501,-0.89218998,484.90424,321.23782,163.66641,481.94159,2.9626439,375.84824,190.83504,157.5714,185.0132,0.66247684,0.33752316,0.99389023,0.0061097504,0.77509791,0.39355204,296.81177,0.96921682,0.18607719,2.8693471,1.7275065,1.2377406,264.51562
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mol2270,Clc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccccc2)cc1,169,14,0.5,1,7,3.5330789,8.722971,1353,31,17,34,57.433121,1.6892095,11,5,0.1388889,17,36,1,6,0.16666667,17,1,13.473782,9.2735023,8.0251856,4.7707257,0,338.82199,23,0,0,17,1,0,0,4,0,0,1,25,16.070704,11.242276,11.258351,6.932653,0,0.45137304,5.643856,116,1.4182253,1.4341856,-1.4341856,0.12636653,0.17902341,11.219297,58.029022,20.299505,35.079182,0,0,0,51.228157,105.08743,0,31.038883,0,5.6825762,0,0.98211139,0.60767668,0.017888634,0.017888634,0.39232329,0,311.98148,193.03705,5.6825762,5.6825762,124.62701,0,1.433,-1.437,1.433,-1.437,0.12630844,0.17884481,0.98211139,0.60767668,0.017888634,0.017888634,0.39232329,0,311.98148,193.03705,5.6825762,5.6825762,124.62701,0,0.12630844,0.17884481,17.811199,8.909091,4.9886622,13.254134,6.5335236,3.6180477,3.7650518,46.734722,17.365276,9.5191116,3,0,0,1,15,32.846104,0,0,9.4210396,236.43137,28.774267,0,4.8295841,0,37.430504,0,47.661102,0.92957383,16.663008,0,184.04759,0,73.183083,9.5114698,0,64.507896,0,17.531321,30.087906,174.60468,2.7567475,70.426331,61.07,0.8068909,317.66406,419.91055,4.3790002,5.1931581,-161.31464,-1014.9089,169.34471,-8.8329697,8.8329697,-1.24217,63.991135,14.02815,2.2032826,41.661789,0.012520919,-4.542923,0.27212307,3.2959931,0.47161531,4.7205582,39.458508,4.8989129,-162.05325,-1013.4101,147.44847,-9.1094904,9.1094904,-1.41906,0.94166583,7776.4053,4.7907515,5.3748665,-144.44887,-985.80731,168.49257,-8.8626604,8.8626604,-1.61282,583.73822,276.44202,307.2962,579.6759,4.0623164,396.14139,441.58466,30.8542,45.443256,0.4735719,0.5264281,0.99304086,0.0069591412,0.6786285,0.75647718,338.04932,1.1295831,0.005601225,4.7079868,1.5912472,0.35235199,299.95312
mol2515,O=[N+]([O-])c1ccc2c([nH0](c(c3ccccc3)c2O)C(=O)C)c1,178.5,10,0.5,1,5,3.024019,8.6595097,958,38,15,34,55.954185,1.6457114,12,5,0.1388889,16,36,2,5,0.1388889,18,0,11.685187,9.1188021,6.5860238,4.8987174,0,296.28198,22,0,0,16,0,0,0,2,4,0,0,24,15.853006,10.698306,10.502908,6.8601732,0,0.46637034,5.5849624,118,1.8215482,1.7564036,-1.7564036,0.15550824,0.20333573,60.470722,51.550224,8.458519,0,23.273705,6.6995511,0,12.254904,61.274521,0,0,0,47.497971,7.7675405,0.69475567,0.46122119,0.1979086,0.30524433,0.53877884,0.10733575,194.0089,128.79494,55.265511,85.238762,150.45273,29.973255,1.7539999,-1.757,1.7539999,-1.757,0.15564424,0.20318726,0.69475567,0.46122119,0.1979086,0.30524433,0.53877884,0.10733575,194.0089,128.79494,55.265511,85.238762,150.45273,29.973255,0.15564424,0.20318726,16.84375,6.8571429,3.1653478,11.34816,4.5245218,2.0571036,2.3338637,41.569515,17.312485,7.9933,2,0,0,1,12,13.566921,0,0,0,164.32152,75.437752,13.566921,3.5822001,25.385227,14.243493,0,50.935009,23.862217,0,0,151.8049,0,41.326191,8.1993704,30.947832,27.284319,50.935009,5.2434282,13.416171,141.14548,5.2587838,33.326015,88.050003,0.79374987,279.24765,373.26871,3.687,2.6894314,-169.29042,-1096.2429,20.588539,-8.9880304,8.9880304,-1.47712,68.060799,9.912941,-2.1812465,42.833363,0.0057631843,-5.4466276,0.70112276,6.8955054,0.43703076,7.7121067,45.01461,6.4502087,-169.69131,-1089.2654,2.6756001,-9.0457096,9.0457096,-1.27297,0.54453659,3866.6567,3.612561,2.8234811,-155.06354,-1071.7335,-20.648649,-9.0053902,9.0053902,-1.51832,498.7655,299.4863,199.27917,347.18011,151.58536,525.29901,350.13351,100.20714,175.16548,0.60045516,0.39954484,0.6960789,0.3039211,1.0531983,0.70200026,292.7576,1.099058,0.07122656,3.2700799,1.7773169,0.87272882,269.57812
mol173,O=C(OC)c1ccc(C#N)cc1,62,8,0.5,1,4,2.6851485,6.8286514,210,15,6,19,30.529814,1.6068323,7,4,0.21052632,6,19,1,4,0.21052632,11,1,6.5731111,5.309401,3.3614707,2.3213673,0,161.16,12,0,0,9,0,0,0,1,2,0,0,12,8.9746914,6.2675848,5.7743869,3.3745749,0,0.65002245,4.5849624,54,2.289006,0.94741094,-0.94741094,0.30985072,0.33222941,27.206198,52.365749,0,0,0,14.708499,0,49.019615,0,0,17.742489,0,13.566921,2.503756,0.82621753,0.46768266,0.090736739,0.17378248,0.53231734,0.083045743,146.33405,82.832779,16.070677,30.779177,94.280441,14.708499,0.949,-0.949,0.949,-0.949,0.30979979,0.33192834,0.82621753,0.46768266,0.090736739,0.17378248,0.53231734,0.083045743,146.33405,82.832779,16.070677,30.779177,94.280441,14.708499,0.30979979,0.33192834,10.083333,4.8888888,2.7777777,6.4607358,2.9886453,1.6357346,1.6090707,23.211552,11.186449,4.5784049,2,0,0,0,8,31.30941,0,0,0,123.60899,17.212255,0,1.344884,0,7.7454643,10.999887,47.661102,30.233366,35.383869,0,70.572739,0,0,4.24965,34.862103,31.059357,0,22.972897,0,70.572739,7.7454643,35.383869,50.09,0.74958622,177.11322,214.99861,1.507,2.2850544,-90.869171,-416.54913,-27.67234,-10.38658,10.38658,-1.11263,29.61904,4.581265,0.57055688,23.223383,3.759317e-05,-2.822865,0.57756507,1.5459443,0.56780118,-0.30915636,22.652826,2.3313835,-91.055992,-414.06772,-24.89407,-10.16884,10.16884,-1.18243,0.42093587,1292.2505,2.8316836,2.6093743,-83.360558,-405.41702,-20.528009,-10.39381,10.39381,-1.20481,361.97604,218.55446,143.42159,319.8634,42.112648,207.40817,136.10709,75.132866,71.301086,0.60378152,0.39621845,0.88365901,0.11634097,0.57298869,0.37601131,186.70236,1.0352544,0.010707194,2.784076,1.2703776,0.28808388,155.67188
mol3868,Clc1ccc(C=C(c2sc3ccccc3[nH0]2)C(=O)N)c(Cl)c1,263.5,11,0.45454547,0.83333331,6,3.2146344,8.633193,1055,33,15,32,58.78072,1.8368975,10,4,0.11764706,16,34,2,5,0.14705883,16,0,13.544146,8.6188021,7.9413857,4.6427345,0,349.241,22,0,0,16,2,0,0,2,1,0,1,24,15.68987,10.275657,10.541714,6.5993195,0,0.46637034,5.5849624,116,1.6145319,1.4928522,-1.4928522,0.16790949,0.24505259,17.715105,43.031178,0,36.998642,0,12.949531,0,55.412758,108.18351,0,0,0,19.249496,6.6511192,0.87058204,0.63125366,0.086280361,0.12941794,0.36874634,0.043137591,261.34119,189.49689,25.900616,38.850147,110.69446,12.949531,1.492,-1.494,1.492,-1.494,0.16823056,0.24497992,0.87058204,0.63125366,0.086280361,0.12941794,0.36874634,0.043137591,261.34119,189.49689,25.900616,38.850147,110.69446,12.949531,0.16823056,0.24497992,16.84375,7.2664361,3.9256198,14.245333,6.093483,3.2717161,3.9456224,45.089931,15.67007,9.2550192,2,0,0,1,16,19.249496,0,0,17.742489,223.03365,28.324696,0,4.6816001,32.897186,22.044313,23.862217,0,4.115149,0,0,136.57901,17.643185,109.57497,9.38274,23.862217,16.78553,0,4.115149,45.973904,123.50229,22.901968,109.57497,55.98,0.8701449,300.19135,401.35959,4.7119999,2.3769538,-167.42224,-1040.1759,49.334641,-8.9922705,8.9922705,-0.99993002,58.607765,7.3765316,-2.8775907,32.899956,0.023858385,-4.2346182,-0.25485775,3.6455646,0.27816167,14.916711,35.777546,2.1702905,-167.3775,-1033.5366,33.00423,-9.19279,9.19279,-1.1169699,0.37436843,5911.21,4.1141071,2.7037027,-151.14708,-1013.0447,51.203991,-9.24333,9.24333,-1.20024,548.0896,254.32338,293.76624,502.24603,45.843571,379.45047,438.88678,39.442871,59.436295,0.46401787,0.53598213,0.91635752,0.083642475,0.69231462,0.80075729,326.4328,1.1742277,0.066797748,3.9347036,1.3918325,1.0169344,297.42188
mol3715,BrC(Br)c1ccc2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)c2c1[N+](=O)[O-],247,10,0.5,1,5,3.0434909,9.1630564,1397,56,12,29,59.523201,2.0525243,3,2,0.064516127,12,31,3,2,0.064516127,16,0,18.275753,7.7320509,9.9819355,4.4493589,0,562.81201,26,0,2,15,4,0,0,1,4,0,0,28,19.497118,8.9197674,12.089999,5.9831634,0,0.41210872,5.8073549,144,2.0101032,1.6528178,-1.6528178,0.17398554,0.17337592,2.2085397,41.528797,2.2085397,8.458519,8.458519,6.6995511,0,24.509808,205.57748,0,0,0,61.064888,0,0.78868902,0.80715376,0.16928864,0.21131097,0.19284625,0.042022333,284.4917,291.15219,61.064888,76.222961,69.562469,15.158071,1.652,-1.65,1.652,-1.65,0.17433414,0.17393939,0.78868902,0.80715376,0.16928864,0.21131097,0.19284625,0.042022333,284.4917,291.15219,61.064888,76.222961,69.562469,15.158071,0.17433414,0.17393939,20.727041,7.4380164,3.1356213,22.969881,8.2771587,3.4997199,7.3125134,47.528378,10.711621,10.350467,2,0,0,0,19,27.133842,0,0,0,272.64008,57.547638,0,6.9728999,0,18.460838,0,50.935009,63.652306,0,0,49.288795,4.1498551,251.25951,10.85094,54.810047,0,50.935009,20.07773,16.759174,35.286369,11.375222,248.50276,79.959999,1.2471077,360.71466,451.29379,6.9393601,4.2256646,-244.86549,-1511.6493,9.6885595,-10.23101,10.23101,-2.22279,88.49189,9.646183,-5.0801601,54.169949,0.37210983,-6.4997859,3.525701,5.485395,0.56221396,15.292552,59.250111,4.6445432,-241.24228,-1496.6058,9.7087297,-10.70249,10.70249,-2.3519001,1.0609117,11350.058,4.4907346,4.4449849,-222.45027,-1483.9546,-18.785629,-9.6298704,9.6298704,-2.22226,587.47852,98.018173,489.46033,482.87024,104.60828,161.92601,807.60956,391.44217,645.68353,0.16684555,0.83315444,0.82193685,0.17806315,0.27562883,1.3747048,368.64337,1.6131474,0.038742214,3.2519064,1.7748127,0.64007413,348.89062
mol3778,O=C1N(C(=N)c2ccccc21)c1[nH0][nH]c2[nH0]cccc21,253.5,9,0.44444445,0.80000001,5,2.920022,8.3711786,729,35,15,29,47.439514,1.6358453,9,1,0.03125,16,32,2,2,0.0625,14,0,10.291341,7.5414519,6.0866561,3.782692,0,263.26001,20,0,0,14,0,0,0,5,1,0,0,23,13.68987,8.9911995,9.7708569,5.3914113,0,0.51481563,5.523562,114,1.560933,1.7488064,-1.7488064,0.15228912,0.16154397,18.954454,34.27478,11.190562,39.619152,0,12.949531,0,36.764713,36.764713,0,9.4210396,5.6825762,29.63908,0,0.79481822,0.5027281,0.15013842,0.20518178,0.4972719,0.055043347,186.98941,118.27212,35.321655,48.271187,116.98848,12.949531,1.75,-1.749,1.75,-1.749,0.152,0.16180675,0.79481822,0.5027281,0.15013842,0.20518178,0.4972719,0.055043347,186.98941,118.27212,35.321655,48.271187,116.98848,12.949531,0.152,0.16180675,13.648394,5.3252597,2.1176472,8.7360535,3.3198056,1.2947626,1.4500999,36.943138,14.756863,7.2492352,4,0,0,2,10,28.670536,0,0,9.4210396,121.77609,46.521217,17.742489,1.94367,3.1243138,41.03524,16.663008,0,30.233366,0,0,159.03371,0,2.3279202,7.3968902,23.862217,33.448536,51.45929,6.37115,6.6161942,123.07346,7.5867038,0,85.730003,0.79269284,235.2606,332.10846,2.4075301,5.2928452,-141.6701,-887.21027,145.07779,-8.9255695,8.9255695,-1.0114501,59.955551,20.718788,-1.920097,32.646008,0.10009711,-6.9401922,0.34448171,2.5522335,0.31161469,3.5939424,34.566105,5.6180491,-141.89523,-885.59637,88.477852,-8.8905201,8.8905201,-1.10095,1.0353659,2907.5452,3.3233094,4.7450304,-125.72694,-859.21014,94.845627,-8.49191,8.49191,-1.09482,455.32993,269.19611,186.13382,378.92715,76.402756,471.09317,325.54807,83.062279,145.54512,0.59121108,0.40878892,0.83220351,0.16779648,1.0346195,0.71497178,255.25642,1.1203297,0.011400769,3.4047818,1.6393073,0.36354348,234.98438
mol544,O=C1N2c3ccccc3C=CC2Cc2ccccc12,90.5,9,0.44444445,0.80000001,5,2.8329768,8.2253466,620,35,12,32,42.407413,1.3252317,13,0,0,12,35,2,0,0,21,0,10.413422,9.5579596,6.5313807,5.6218438,0,247.297,19,0,0,17,0,0,0,1,1,0,0,22,12.819627,11.242276,9.3433371,7.7659864,0,0.53475124,5.4594316,108,1.5833969,1.1597215,-1.1597215,0.22393565,0.25909686,10.739311,56.764759,0,0,0,12.949531,0,37.628201,98.03923,0,0,0,13.566921,0,0.88455445,0.64972651,0.05906675,0.11544555,0.35027349,0.0563788,203.17151,149.23436,13.566921,26.516451,80.453598,12.949531,1.1619999,-1.159,1.1619999,-1.159,0.22375216,0.25884384,0.88455445,0.64972651,0.05906675,0.11544555,0.35027349,0.0563788,203.17151,149.23436,13.566921,26.516451,80.453598,12.949531,0.22375216,0.25884384,12.719008,5.0800781,2.0860119,8.7948427,3.4336531,1.3849487,1.5893915,40.490311,17.149691,7.4940424,1,0,0,0,15,13.566921,0,0,0,187.21861,19.649082,0,3.2848699,3.1243138,5.2587838,3.9819686,0,33.418941,18.868406,0,158.78867,17.643185,2.7567475,7.6219501,23.862217,0,3.1243138,13.538693,2.7567475,177.65706,22.901968,0,20.309999,0.70379281,229.68796,351.37756,3.5450001,3.4396031,-124.94591,-828.42188,46.844849,-8.3719702,8.3719702,-0.43342999,65.132683,5.9677696,0.20407557,52.537258,0.056229465,-2.1602499,2.2276893,5.6242447,0.13925686,-1.2805057,52.333183,3.1043406,-125.09801,-823.86676,39.691608,-8.3471498,8.3471498,-0.57833999,0.54901123,2483.3928,3.1689348,3.376276,-115.7504,-811.0517,31.677601,-8.4082403,8.4082403,-0.56502002,455.29529,255.7045,199.59079,426.25845,29.036852,297.12863,231.32573,56.113712,65.802902,0.56162345,0.43837658,0.93622416,0.063775867,0.65260643,0.50807846,257.7869,1.0159193,0.024554763,3.1578443,1.745422,0.49483293,243.42188
mol571,O=C1Cc2cc(C)cc(OC)c21,92.5,6,0.5,1,3,2.3291202,6.880477,183,16,6,22,29.668934,1.3485879,10,3,0.13043478,6,23,1,3,0.13043478,16,0,7.1783037,6.3618073,3.928304,3.1118073,0,162.188,12,0,0,10,0,0,0,0,2,0,0,13,8.7151785,7.0080719,5.7195454,4.0268402,0,0.68129086,4.7004399,64,2.0489068,0.83532965,-0.83532965,0.20374241,0.41564062,55.025902,31.99399,0,8.458519,0,0,0,35.419662,12.254904,0,0,0,13.566921,2.503756,0.89906853,0.40035033,0.10093147,0.10093147,0.59964967,0,143.15297,63.745243,16.070677,16.070677,95.478409,0,0.83499998,-0.83600003,0.83499998,-0.83600003,0.20359281,0.41507176,0.89906853,0.40035033,0.10093147,0.10093147,0.59964967,0,143.15297,63.745243,16.070677,16.070677,95.478409,0,0.20359281,0.41507176,8.5917158,3.0470915,1.3313609,6.3585672,2.1864231,0.93219805,1.1585431,25.871929,13.80607,4.6446576,1,0,0,0,8,13.566921,0,0,0,119.11798,19.420795,0,1.74239,10.999887,5.6876111,0,0,33.418941,54.252274,0,35.286369,0,38.569443,4.57655,23.862217,10.999887,0,14.800153,0,54.154774,5.6876111,68.709885,26.299999,0.7223419,159.22365,224.53079,1.865,2.3468928,-89.187477,-449.78372,-12.30417,-9.3447304,9.3447304,-0.36348,47.587196,27.270964,-0.48068163,20.782578,3.7069713e-05,-2.5797312,-2.7598684,2.6806529,0.095379449,-0.38716504,21.26326,1.9410106,-89.466362,-447.00464,-34.134811,-9.2085505,9.2085505,-0.49395999,0.58710748,944.44696,2.4131229,2.190244,-83.463982,-440.46082,-26.539129,-9.3840799,9.3840799,-0.40792,353.25397,254.95651,98.297447,318.84302,34.410942,212.88869,82.176666,156.65907,130.71202,0.72173715,0.27826282,0.90258867,0.097411342,0.60265052,0.23262772,187.07941,0.98575801,0.040411498,2.3338451,1.7121398,0.46916381,164.53125
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mol1816,O=C(c1ccc2ccccc2c1)C(O)c1ccccc1,151.5,11,0.45454547,0.83333331,6,3.1865485,8.3366203,830,31,16,34,42.612118,1.2532976,14,4,0.11111111,17,36,1,4,0.11111111,18,0,10.861015,10.005553,6.5157409,6.0534182,0,262.30798,20,0,0,18,0,0,0,0,2,0,0,22,13.949383,11.949383,9.7540197,8.5993195,0,0.49991596,5.4594316,104,1.5541286,1.3885645,-1.3885645,0.15183054,0.27312541,2.2085397,55.45002,4.9049287,8.458519,10.324173,0,0,18.880524,134.80394,0,0,0,13.566921,7.7675405,0.87650961,0.68269402,0.083219051,0.12349042,0.31730598,0.040271364,224.70647,175.01892,21.334461,31.658634,81.346176,10.324173,1.388,-1.388,1.388,-1.388,0.1520173,0.27305475,0.87650961,0.68269402,0.083219051,0.12349042,0.31730598,0.040271364,224.70647,175.01892,21.334461,31.658634,81.346176,10.324173,0.1520173,0.27305475,14.917356,6.8400002,3.4425001,10.055938,4.5055785,2.2294075,2.2653909,42.619102,16.262897,8.0120392,2,0,0,1,17,13.566921,0,0,0,206.99461,8.458519,13.566921,3.8515999,25.385227,5.6876111,0,0,30.233366,0,0,216.86414,6.4686494,0,7.9791298,23.862217,25.385227,0,12.839799,5.1459289,211.71822,5.6876111,0,37.299999,0.7005707,256.36511,374.42044,4.1069999,1.0639361,-136.02946,-869.10034,-7.0518398,-8.8955498,8.8955498,-0.70602,64.094841,3.5087318,2.7722259,53.590416,0.040553715,-1.7431115,0.99651229,5.8777695,1.1352272,0.0808561,50.818188,1.0855787,-136.23883,-860.7749,-3.03141,-8.6937304,8.6937304,-0.65946001,0.26997325,3957.2646,3.8841124,1.0047263,-127.24267,-852.27167,-6.0174999,-8.9548197,8.9548197,-0.73267001,496.78851,259.15509,237.63341,443.46353,53.324974,359.70728,329.83517,21.5217,29.872118,0.5216608,0.47833917,0.89266062,0.10733939,0.72406524,0.66393477,286.27618,0.9760865,0.029695777,4.0327234,1.4223237,0.69493753,268.73438
mol3395,O=C1CCC2C3CCC(CC(=O)O)C(C)(CC(=O)O)C3CCC12C,223.5,10,0.5,1,5,3.0757155,8.9140549,1185,46,0,52,69.496666,1.3364743,28,8,0.14814815,0,54,3,8,0.14814815,51,0,14.585427,12.466255,9.1512861,8.0917006,0,336.42798,24,0,0,19,0,0,0,0,5,0,0,26,17.698307,12.698306,11.181211,8.2944603,0,0.43739632,5.7004399,134,1.8838329,1.9642495,-1.9642495,0.13243178,0.16864477,137.00398,0,8.458519,0,20.648346,29.416998,0,43.506565,37.495354,0,0,0,40.700764,15.535081,0.68055236,0.41241571,0.16899537,0.31944764,0.58758426,0.15045229,226.46442,137.23776,56.235844,106.30119,195.52783,50.065342,1.964,-1.964,1.964,-1.964,0.13238288,0.16853361,0.68055236,0.41241571,0.16899537,0.31944764,0.58758426,0.15045229,226.46442,137.23776,56.235844,106.30119,195.52783,50.065342,0.13238288,0.16853361,18.781065,6.6222486,3.1283472,16.689751,5.8531475,2.7543001,4.0703154,56.120205,33.483795,8.9137268,5,0,0,4,16,13.566921,0,0,0,194.11902,37.875519,54.267685,3.3636999,0,21.178539,71.586647,50.770454,17.643185,0,0,0,150.94725,66.652031,8.7388601,71.586647,0,68.413635,0,0,150.94725,21.178539,66.652031,91.669998,0.73625797,332.76559,456.94312,2.408,4.2111921,-191.7995,-1555.8,-252.35918,-10.38248,10.38248,0.43296,81.744194,19.450935,-5.1547794,40.133717,0.28746977,-7.691915,0.61765677,9.0131216,5.5614386,12.241297,45.288498,3.9754226,-192.42719,-1522.582,-191.0768,-10.63729,10.63729,0.35644999,0.58940411,4319.3052,3.5831161,4.1635208,-180.13214,-1535.5443,-250.26405,-10.61216,10.61216,0.32336,512.75647,336.48026,176.27621,336.02368,176.73277,660.84723,346.20648,160.20404,314.64075,0.65621847,0.34378156,0.65532804,0.34467196,1.288813,0.67518693,338.12595,1.0316416,0.23665187,2.8020391,1.6050669,1.3631046,326.10938
mol3015,Brc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1,203.5,11,0.45454547,0.83333331,6,3.214304,8.1709433,758,27,6,34,57.06741,1.6784532,15,4,0.11428571,6,35,3,5,0.14285715,26,0,12.451285,8.7236147,6.8230233,4.7355809,0,323.19,19,0,1,14,0,0,0,2,2,0,0,20,14.043606,9.6293917,8.8718109,5.8232632,0,0.5023343,5.321928,98,1.7977722,1.3147397,-1.3147397,0.14176558,0.22077279,69.008247,17.061544,0,32.235603,0,0,0,49.019615,81.120201,0,13.296394,0,27.133842,0,0.90607077,0.59046227,0.093929209,0.093929209,0.40953773,0,261.74161,170.57005,27.133842,27.133842,118.30539,0,1.317,-1.313,1.317,-1.313,0.14123006,0.22086824,0.90607077,0.59046227,0.093929209,0.093929209,0.40953773,0,261.74161,170.57005,27.133842,27.133842,118.30539,0,0.14123006,0.22086824,15.39,6.1854935,4.2314048,13.230212,5.2699342,3.5799203,3.6695974,41.495895,20.264105,7.7386522,3,0,0,1,11,36.554882,0,0,9.4210396,199.54492,30.316141,0,3.2485001,0,32.020199,47.724434,0,0,16.663008,0,73.627838,37.736813,115.36287,7.8952699,47.724434,16.663008,0,0,23.700081,108.30955,14.131969,112.60612,58.529999,0.88139647,288.87546,366.67947,2.8740001,3.8656223,-147.69269,-904.58295,-9.8315296,-8.9052401,8.9052401,-0.84008998,55.746582,9.0518379,1.3441858,36.304161,0.20363764,-2.4574831,0.51282656,3.1505187,1.269462,6.5236025,34.959972,3.2563064,-147.74995,-897.79248,-6.6866798,-9.0534801,9.0534801,-0.83231002,0.90037245,6239.4858,4.3938522,3.6356711,-136.77965,-888.02002,-15.92667,-8.9789896,8.9789896,-1.00317,520.79431,262.9014,257.89291,462.40631,58.387985,346.24112,338.6134,5.008472,7.6277289,0.50480849,0.49519151,0.88788664,0.11211333,0.66483277,0.65018642,298.81665,1.197,0.050998934,3.7826262,1.3292236,0.85422832,270
mol4157,O=[N+]([O-])c1cccc(c1)c1ccc(cc1)C(=O)O,314.20001,10,0.5,1,5,3.1352224,8.0172539,644,26,12,27,43.746922,1.6202563,9,4,0.14285715,12,28,2,4,0.14285715,14,0,9.2379742,7.1188021,5.1592207,4.1427345,0,243.21799,18,0,0,13,0,0,0,1,4,0,0,19,13.120955,8.5436058,8.575387,5.932653,0,0.52150291,5.2479277,90,1.8319464,1.444272,-1.444272,0.20164911,0.22675057,26.718348,38.151123,0,0,10.324173,21.408051,0,28.926888,49.019615,0,0,0,47.497971,7.7675405,0.62144238,0.57965219,0.2404796,0.37855762,0.42034784,0.13807803,142.81598,133.21201,55.265511,86.997734,96.601692,31.732224,1.4450001,-1.442,1.4450001,-1.442,0.20138408,0.22676837,0.62144238,0.57965219,0.2404796,0.37855762,0.42034784,0.13807803,142.81598,133.21201,55.265511,86.997734,96.601692,31.732224,0.20138408,0.22676837,14.409972,6.43787,3.75,9.586792,4.1693964,2.3805001,2.2206187,33.189137,12.052863,6.4738841,2,0,0,2,12,0,0,0,0,137.12161,55.3391,27.133842,2.96,0,14.83108,0,76.320236,27.047791,0,0,147.51663,0,2.7567475,6.54917,30.947832,0,76.320236,3.185575,9.1278973,141.14548,7.7454643,0,83.120003,0.8056882,229.81371,301.87607,3.5150001,6.641675,-141.94133,-771.94543,-31.6903,-10.14341,10.14341,-1.3609999,58.525028,6.5099535,-2.0512502,38.197247,0.037725918,-9.7748861,0.49648869,4.3280015,0.26439941,8.9556093,40.248497,6.6737995,-142.25716,-766.52106,-21.48814,-10.0539,10.0539,-1.41916,1.3108323,3413.8176,3.7464705,6.6324506,-130.63806,-753.60327,-47.544701,-10.19591,10.19591,-1.39805,444.55505,217.30493,227.25012,259.57733,184.97772,314.00562,327.69467,9.9451895,13.689048,0.48881444,0.51118553,0.58390367,0.41609633,0.70633686,0.73712957,245.25322,1.1348754,0.040432878,3.2640994,1.4574313,0.65634274,214.3125
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mol3616,O=C1c2c(O)c(c(O)c(O)c2C2(C)CCCC(C)(C)C2C1=O)C(C)CO,239,10,0.5,1,5,2.9926832,9.1666193,1352,59,6,52,72.263092,1.3896749,26,10,0.18518518,6,54,2,10,0.18518518,46,0,15.588479,12.983128,8.9927025,7.5974059,1,362.422,26,0,0,20,0,0,0,0,6,0,0,28,19.601931,13.60193,11.985922,8.3920641,0,0.41210872,5.8073549,148,2.0831285,2.4338801,-2.4338801,0.095010415,0.16205321,89.7248,34.149124,16.917038,0,58.21373,0,0,17.402626,83.692024,0,0,0,27.133842,31.070162,0.67508614,0.44459158,0.16244337,0.32491389,0.55540842,0.16247052,241.88562,159.29866,58.204002,116.41773,199.00468,58.21373,2.4360001,-2.4330001,2.4360001,-2.4330001,0.094827585,0.16193999,0.67508614,0.44459158,0.16244337,0.32491389,0.55540842,0.16247052,241.88562,159.29866,58.204002,116.41773,199.00468,58.21373,0.094827585,0.16193999,20.727041,6.8052931,2.865052,17.519905,5.7114902,2.3923409,3.848645,57.348618,30.339382,9.4539747,6,0,0,4,15,27.133842,0,0,0,198.16046,42.292599,54.267685,2.7486,101.54091,11.375222,23.862217,20.926258,37.829739,0,4.4107962,0,56.605217,149.03435,9.4748697,47.724434,101.54091,4.4107962,29.697805,0,56.605217,32.301479,133.30406,115.06,0.75578147,358.30334,479.53278,2.427,4.9835968,-209.97879,-1697.8884,-243.79085,-9.3733101,9.3733101,-1.02597,105.51308,14.448755,-0.010460246,65.864204,0.013841664,-2.3566573,1.8848118,11.524339,2.9181356,11.777132,65.874672,4.5118151,-210.66188,-1670.9076,-201.96394,-9.3610497,9.3610497,-1.03624,1.1190563,4959.2202,3.6991286,5.0207071,-196.59584,-1675.0278,-244.79491,-9.1536999,9.1536999,-1.06318,552.44922,376.53958,175.90964,375.92307,176.52615,917.25043,427.98813,200.62994,489.2623,0.68158227,0.31841776,0.68046629,0.31953374,1.6603343,0.77471036,356.74118,1.0514987,0.11377452,3.6117015,1.6348184,1.2182442,344.67188
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mol857,O=C1OC(=O)C2(OC1(C)CC2)C(C)C,108.5,6,0.5,1,3,2.2815144,7.3619652,252,27,0,28,40.083687,1.4315603,14,4,0.13793103,0,29,2,4,0.13793103,27,0,8.6245565,6.9915638,4.8752275,3.6504824,1,198.218,14,0,0,10,0,0,0,0,4,0,0,15,10.560478,7.1462646,6.4061365,3.7278328,0,0.61744827,4.9068904,80,2.3148384,1.2854235,-1.2854235,0.23484628,0.26988754,59.715405,0,0,0,0,0,29.416998,36.150303,37.495354,0,0,2.503756,27.133842,2.503756,0.68418562,0.54272181,0.16489559,0.31581438,0.45727822,0.15091877,133.36107,105.78701,32.141354,61.558353,89.132401,29.416998,1.283,-1.285,1.283,-1.285,0.23538582,0.2700389,0.68418562,0.54272181,0.16489559,0.31581438,0.45727822,0.15091877,133.36107,105.78701,32.141354,61.558353,89.132401,29.416998,0.23538582,0.2700389,10.515555,2.9951999,1.2930613,9.1572618,2.5784063,1.1033338,1.6865102,30.143103,21.052898,4.9091983,3,0,0,0,8,29.637598,0,0,0,122.05088,31.920755,0,1.0337,0,15.490929,69.724205,0,4.4107962,0,0,0,37.736813,99.978043,4.7392001,69.724205,0,4.4107962,0,0,37.736813,15.490929,99.978043,52.599998,0.78015202,194.91942,254.07611,2.036,9.8655252,-119.29246,-686.72229,-64.22657,-9.0842104,9.0842104,-3.3424201,170.03058,103.01315,7.8334069,42.648266,0.43882129,-0.90319824,2.1060431,11.545004,0.25443345,10.279301,34.814857,5.4038668,-119.656,-699.46362,-2.4600101,-10.76984,10.76984,-0.44396999,0.97406977,1013.2914,2.2609744,5.7126184,-111.47057,-693.63818,-41.95557,-10.79188,10.79188,-0.34380999,360.33038,215.54512,144.78526,268.99686,91.333511,276.54437,186.04907,70.75985,90.495316,0.59818745,0.40181255,0.74652839,0.25347158,0.76747453,0.51632911,205.86014,1.0901394,0.22541855,2.1128716,1.3545468,1.0031548,181.82812
mol3429,N(=Nc1ccc(N=Nc2cc(c(N=Nc3ccc(N=Nc4ccccc4)cc3)cc2C)C(C)C)cc1)c1ccccc1,226,27,0.48148149,0.9285714,14,4.4589219,10.437903,8200,61,30,72,100.05415,1.3896409,30,12,0.15789473,30,76,4,16,0.21052632,42,0,23.702065,20.124355,13.651032,11.062178,0,550.66998,42,0,0,34,0,0,0,8,0,0,0,46,29.149843,23.492989,20.53001,15.264024,0,0.29547828,6.523562,214,0.96154773,2.2230682,-2.2230682,0.040462188,0.067164168,42.653858,138.90413,0,0,0,0,0,194.73341,111.02478,75.368317,0,0,0,0,1,0.6773361,0,0,0.32266393,0,562.68451,381.1265,0,0,181.55798,0,2.2249999,-2.2219999,2.2249999,-2.2219999,0.040449437,0.067056708,1,0.6773361,0,0,0.32266393,0,562.68451,381.1265,0,0,181.55798,0,0.040449437,0.067056708,33.365784,17.629669,10.803324,22.178522,11.591897,7.0498118,6.1212173,88.643791,38.07621,16.678389,8,0,0,0,26,75.368317,0,0,0,411.02087,53.596409,0,12.78002,0,0,0,0,6.37115,133.30406,4.4107962,352.86368,0,122.03203,16.774,0,133.30406,0,10.781946,22.05398,352.86368,0,99.978043,98.879997,0.70377117,562.68451,782.45599,11.441,0.64465261,-278.13916,-2359.9919,317.49414,-8.9573202,8.9573202,-1.00556,119.75154,4.2730918,-3.4955163,82.851402,0.1030467,2.525553,-0.10876286,9.5849333,0.9847272,23.047836,86.346916,0.48911041,-278.5192,-2365.4885,250.21442,-9.0363197,9.0363197,-0.66640002,0.046137784,36331.934,8.1226654,0.48931584,-250.73068,-2322.6448,273.46732,-8.9533005,8.9533005,-0.68208998,997.31824,541.26208,456.05618,997.31824,0,1204.3081,1013.3568,85.205902,190.95131,0.54271752,0.45728248,1,0,1.2075465,1.0160817,619.52222,0.98216087,0.013233814,8.079854,1.8090518,0.92949283,560.67188
mol3238,Brc1oc(cc1)C=C1C(=O)NC(=S)NC1=O,215,9,0.44444445,0.80000001,5,2.8878303,7.6943154,442,21,5,21,45.344814,2.1592767,5,1,0.045454547,5,22,4,2,0.090909094,13,0,10.145501,4.7320509,5.3988833,1.9880339,0,301.12,16,0,1,9,0,0,0,2,3,0,1,17,11.706742,5.585422,7.5585508,2.7996597,0,0.56510133,5.0874629,82,1.893005,1.6529757,-1.6529757,0.15852055,0.27152079,0,25.962782,42.051571,25.740213,0,25.899061,0,80.389565,0,0,0,0,27.133842,2.7775381,0.75729799,0.47966406,0.13007517,0.24270204,0.52033597,0.11262687,174.14413,110.30094,29.911381,55.81044,119.65363,25.899061,1.652,-1.653,1.652,-1.653,0.15859564,0.27162734,0.75729799,0.47966406,0.13007517,0.24270204,0.52033597,0.11262687,174.14413,110.30094,29.911381,55.81044,119.65363,25.899061,0.15859564,0.27162734,12.456747,5.1041665,3.0297265,11.161291,4.537684,2.6776845,3.165401,29.729965,13.048035,6.3033161,3,0,0,2,5,58.518353,0,0,11.365152,93.258873,58.530151,0,0.8017,36.0215,10.802089,47.724434,0,5.4488211,12.692922,0,40.604717,17.643185,91.146126,6.3993402,57.231777,0,36.0215,8.6343956,5.3183503,35.286369,28.445272,91.146126,103.43,1.085525,229.95457,277.39572,0.46799999,4.0976877,-136.21773,-693.88733,-4.6213298,-9.3060999,9.3060999,-1.8474,23.86636,10.301258,-7.6599846,5.8582616,0.11936828,-7.9070821,-0.47910702,0.86051917,0.47736651,7.2060604,13.518247,4.4534621,-137.75356,-692.63177,-37.612541,-9.4420404,9.4420404,-1.72604,0.37546548,3876.9016,3.5881665,5.1014223,-125.14285,-673.94232,-13.97295,-9.3120298,9.3120298,-2.0555,441.02335,228.74535,212.27798,348.47354,92.549789,377.88733,350.89551,16.467358,26.991798,0.51866949,0.48133051,0.79014766,0.20985237,0.85684198,0.79563934,241.19922,1.4246825,0.035785448,2.8557322,1.4109298,0.54022002,211.35938
mol3859,s1c2sc(c(N)c2c(N)c1C#N)C(=O)OCC,261.5,10,0.5,1,5,2.9361539,7.8704925,507,27,8,26,51.707939,1.9887669,9,7,0.25925925,9,27,1,7,0.25925925,16,1,10.575007,5.7071066,6.4044771,2.4571068,0,267.33301,17,0,0,10,0,0,0,3,2,0,2,18,12.576985,6.4556656,8.0957537,3.115355,0,0.54234898,5.1699252,88,2.0352938,1.5292151,-1.5292151,0.18601763,0.20425619,34.564465,43.78157,34.476051,39.521236,0,14.708499,0,20.956217,0,6.1606631,17.742489,0,13.566921,15.805995,0.81730491,0.3076551,0.12173581,0.18269506,0.6923449,0.060959253,197.2027,74.232285,29.372915,44.081413,167.05182,14.708499,1.528,-1.529,1.528,-1.529,0.18586387,0.20405494,0.81730491,0.3076551,0.12173581,0.18269506,0.6923449,0.060959253,197.2027,74.232285,29.372915,44.081413,167.05182,14.708499,0.18586387,0.20405494,13.432098,5.3254437,2.2907231,11.418531,4.4779372,1.9094714,3.0077333,34.305138,16.612864,6.8851891,2,0,0,2,9,31.30941,0,0,35.484978,128.02608,30.611359,0,2.1755841,65.794373,7.7454643,10.999887,68.587364,26.57902,0,0,2.5729644,0,101.39488,6.9198298,34.862103,31.059357,0,19.318548,8.0864592,65.794373,28.671722,95.881393,102.13,0.89218003,241.2841,299.6402,1.202,3.3881619,-132.45868,-750.56506,-20.81731,-8.0447197,8.0447197,-0.95344001,23.561182,17.128664,-2.545198,8.2606106,0.0017431938,0.84534246,-3.1475594,3.4529138,0.48362759,-2.1351893,10.805808,4.0219111,-135.65443,-750.05286,-13.56882,-9.0174704,9.0174704,-1.30321,0.43363997,2982.0498,3.3398824,4.6787314,-120.04132,-726.3501,5.27635,-8.6592903,8.6592903,-1.49058,449.28415,321.79385,127.49032,388.37711,60.907043,491.70099,194.93269,194.30353,296.76828,0.71623677,0.28376323,0.86443537,0.13556464,1.0944098,0.43387395,252.77686,1.1648496,0.010503355,3.4003193,1.4535911,0.34848472,229.5
mol2789,O=C1Oc2ccccc2C(N)=C1CN1CCOCC1,191.5,10,0.5,1,5,3.0336707,8.2023687,688,30,6,35,55.467049,1.5847728,16,3,0.081081077,6,37,2,3,0.081081077,29,0,10.594244,8.3449354,6.357985,3.9309037,0,260.293,19,0,0,14,0,0,0,2,3,0,0,21,13.242276,9.2507124,9.2540197,5.0580783,0,0.51875818,5.3923173,100,1.6317543,1.7059623,-1.7059623,0.17441019,0.22113164,74.077385,74.692734,17.238026,0,0,14.708499,0,12.254904,36.764713,0,0,0,16.070677,9.1548758,0.8433724,0.29120114,0.098938555,0.15662758,0.70879889,0.05768903,215.02776,74.245171,25.225552,39.934052,180.71664,14.708499,1.706,-1.705,1.706,-1.705,0.17467761,0.22111437,0.8433724,0.29120114,0.098938555,0.15662758,0.70879889,0.05768903,215.02776,74.245171,25.225552,39.934052,180.71664,14.708499,0.17467761,0.22111437,13.959184,6.1854935,3.0295858,10.784314,4.7046518,2.2762933,2.6703391,39.914688,23.601313,7.0733776,3,0,0,1,11,16.070677,0,0,17.742489,172.66652,32.370327,0,0.60759997,43.897076,10.869778,34.862103,97.171249,3.185575,3.185575,0,73.329483,0,5.2434282,7.0443401,34.862103,14.124202,0,11.614578,35.653934,70.572739,104.91672,0,64.790001,0.75297666,254.96181,345.68536,1.008,6.6965437,-146.88074,-949.33093,-65.442642,-8.9855003,8.9855003,-0.74633002,71.308479,22.837887,4.3483706,46.145874,0.018799664,-5.3981485,1.1884952,4.0719328,0.43719789,-2.9545078,41.797504,5.1629395,-147.28482,-942.89282,-64.280052,-9.2169504,9.2169504,-0.99864,0.81795424,3010.3496,3.4007697,5.8979301,-134.87761,-929.21301,-75.417282,-9.0710201,9.0710201,-0.95964998,464.87518,332.7601,132.11505,388.59244,76.282745,567.68878,225.25618,200.64505,342.43259,0.71580529,0.28419471,0.83590704,0.16409296,1.2211639,0.48455197,272.45612,1.0711646,0.076812744,3.3326073,1.4460992,0.92363584,243
mol48,CC(C)CC1c2ccccc2c2ccccc21,45,7,0.42857143,0.75,4,2.6616149,7.9118023,465,27,12,35,34.979385,0.99941105,18,4,0.10810811,12,37,0,4,0.10810811,25,0,10.48061,10.48061,6.453248,6.453248,0,222.33099,17,0,0,17,0,0,0,0,0,0,0,19,11.828063,11.828063,8.2708569,8.2708569,0,0.56150466,5.2479277,92,1.8086368,0.77065384,-0.77065384,0.08093188,0.081278093,42.653858,34.123089,0,0,0,0,0,17.535471,135.53459,0,0,0,0,0,1,0.66596496,0,0,0.33403501,0,229.847,153.07005,0,0,76.776947,0,0.77100003,-0.76999998,0.77100003,-0.76999998,0.080415048,0.081818178,1,0.66596496,0,0,0.33403501,0,229.847,153.07005,0,0,76.776947,0,0.080415048,0.081818178,12.055402,4.9382715,2.1717451,8.9181442,3.5779824,1.547536,1.8769978,41.922276,19.677727,7.2513747,0,0,0,0,17,0,0,0,0,214.34459,0,0,4.8449998,0,0,0,0,10.781946,0,4.4107962,147.51663,18.868406,66.652031,7.3175998,0,0,4.4107962,10.781946,6.37115,160.01389,0,66.652031,0,0.63145417,229.847,352.09363,6.4085002,0.36059672,-105.11714,-734.79529,36.51244,-8.6872501,8.6872501,-0.20582999,54.651699,23.11437,0.37193561,32.032368,0.010699278,1.5181671,-1.7069319,5.0372972,0.020145355,-3.836103,31.660431,0.033136085,-105.2823,-728.52087,36.750809,-8.6007099,8.6007099,-0.37367001,0.044406202,1805.516,2.84971,0.33065391,-99.368889,-722.78876,31.49305,-8.8366299,8.8366299,-0.33904999,448.07663,279.61108,168.46553,448.07663,0,215.58014,129.71846,111.14555,85.861687,0.62402517,0.37597483,1,0,0.48112339,0.28950062,272.69531,0.89474839,0.23259273,2.2443094,2.1538651,1.0823827,248.48438
mol3518,O=[N+]([O-])c1cc([N+](=O)[O-])c(N(c2ccccc2)C(=O)C)cc1N(c1ccccc1)C(=O)C,232.5,12,0.5,1,6,3.2839997,9.7778616,2589,55,18,50,85.516891,1.7103378,18,10,0.1923077,18,52,4,10,0.1923077,30,0,17.166548,12.928204,9.4034672,6.4760675,0,434.40799,32,0,0,22,0,0,0,4,6,0,0,34,23.413485,15.104083,15.218122,9.0873537,0,0.35236704,6.0874629,164,1.9457722,2.6421165,-2.6421165,0.11404228,0.10406078,76.486771,71.495605,13.399102,0,25.899061,0,13.399102,61.274521,73.529427,0,0,0,94.995941,0,0.68803602,0.53382301,0.22067469,0.31196398,0.46617699,0.091289274,296.18542,229.79988,94.995941,134.2941,200.67964,39.298164,2.6389999,-2.6440001,2.6389999,-2.6440001,0.11405835,0.10400908,0.68803602,0.505355,0.22067469,0.31196398,0.494645,0.091289274,296.18542,217.54498,94.995941,134.2941,212.93456,39.298164,0.11405835,0.10400908,26.602076,12.109375,6.3720703,18.40439,8.269906,4.3120246,4.7563305,59.934273,28.065725,11.456151,2,0,0,0,16,27.133842,0,0,0,256.57489,133.95847,0,4.8722,6.2486277,24.688799,47.724434,101.87002,0,0,0,211.71822,0,83.192513,11.82748,61.895664,0,108.11864,0,16.540485,211.71822,10.517568,66.652031,132.25999,0.80074924,430.47952,542.50189,4.1300001,3.2057376,-251.74931,-2073.3525,60.244061,-9.3962202,9.3962202,-2.06355,157.31953,13.143127,-8.6095047,68.923218,0.2162402,-7.5498018,4.4692421,9.8374157,0.40519127,60.730297,77.532722,4.1294827,-252.32384,-2052.4373,65.83152,-9.6559401,9.6559401,-1.91167,0.72883338,6666.8657,3.9175265,3.5559847,-229.28654,-2029.634,4.44133,-9.4583302,9.4583302,-2.11747,624.06091,319.18665,303.77289,441.71149,182.34944,842.3335,803.17554,15.413738,39.157993,0.5114671,0.48676801,0.70780188,0.29219815,1.3497617,1.2870146,425.98267,1.1192477,0.19452183,3.3283849,2.0892637,1.4679718,388.125
mol4018,Brc1ccc(cc1)C1C(=C(OC2c3ccccc3OC21)N)C(=O)Nc1ccccc1,282,12,0.5,1,6,3.3696542,9.5613947,2265,52,18,49,77.616173,1.5840036,19,5,0.094339624,18,53,2,5,0.094339624,33,0,17.50366,13.237604,10.446526,7.592093,0,463.33099,30,0,1,24,0,0,0,2,3,0,0,34,20.664562,15.543242,14.614194,10.432653,0,0.38632196,6.0874629,166,1.3797797,2.2918344,-2.2918344,0.11190486,0.14715923,15.425685,74.64785,39.997414,8.6190128,0,12.949531,0,63.483059,141.66408,0,0,0,20.21804,5.1444035,0.899746,0.60319281,0.066367932,0.100254,0.39680716,0.033886071,343.8371,230.50958,25.362444,38.311974,151.6395,12.949531,2.293,-2.289,2.293,-2.289,0.11164413,0.14722586,0.899746,0.60319281,0.066367932,0.100254,0.39680716,0.033886071,343.8371,230.50958,25.362444,38.311974,151.6395,12.949531,0.11164413,0.14722586,21.82526,9.469388,4.4461246,17.4247,7.4978442,3.4998605,4.3549228,62.565067,26.850933,11.857343,1,0,0,2,21,13.566921,0,0,23.425066,277.13867,46.064644,0,5.0430002,43.897076,23.269535,41.330753,0,6.37115,8.0001755,4.4107962,232.4165,6.4686494,53.954269,11.86871,34.862103,10.999887,0,36.962849,56.719791,229.36139,5.2587838,45.954094,73.580002,0.83611637,382.14908,554.14655,5.033,5.2826324,-219.42047,-1736.5138,24.33124,-8.6973495,8.6973495,-0.095229998,100.96065,24.955231,-2.7059317,61.077023,0.088291131,-6.2425003,0.95462006,6.2122521,1.18624,7.6732349,63.782955,4.9204087,-219.53745,-1720.2772,10.87251,-8.5971603,8.5971603,-0.30491999,0.70857269,9578.168,4.5466924,4.4558144,-203.48877,-1707.421,14.25451,-8.6781902,8.6781902,-0.13575999,691.52319,356.66159,334.86157,654.54218,36.980988,817.82501,766.49817,21.800007,51.326862,0.51576233,0.4842377,0.94652241,0.053477582,1.1826429,1.10842,426.71432,1.1585085,0.10148601,3.7639029,2.3686306,1.1990616,399.9375
mol3240,O=C(O)c1ccc(NN=C(C(=O)C)C(=O)C)cc1,215,10,0.5,1,5,3.2117403,8.0095797,691,24,6,30,51.167618,1.7055873,12,8,0.26666668,6,30,4,9,0.30000001,20,0,9.9285736,7.309401,5.1045599,3.5713673,0,248.23799,18,0,0,12,0,0,0,2,4,0,0,18,13.706742,8.2925291,8.4135914,4.7876935,0,0.50325835,5.1699252,84,2.2979226,1.7160504,-1.7160504,0.16971354,0.1908391,71.995766,17.061544,0,32.235603,10.324173,14.708499,0,49.019615,0,0,13.296394,0,40.700764,7.7675405,0.71412623,0.43088311,0.18851201,0.28587377,0.56911689,0.097361758,183.60892,110.78431,48.468304,73.500977,146.32558,25.032671,1.716,-1.714,1.716,-1.714,0.16958041,0.1907818,0.71412623,0.43088311,0.18851201,0.28587377,0.56911689,0.097361758,183.60892,110.78431,48.468304,73.500977,146.32558,25.032671,0.16958041,0.1907818,16.055555,7.5555553,5.2674899,11.154686,5.1255856,3.5105848,3.1763499,34.529514,16.652485,6.5173163,5,0,0,3,7,36.554882,0,0,9.4210396,124.25941,45.024639,27.133842,1.3307,0,39.765663,47.724434,25.385227,27.047791,16.663008,0,70.572739,0,69.408775,6.5820999,71.586647,16.663008,25.385227,3.185575,20.644976,70.572739,21.877434,66.652031,95.830002,0.79453784,257.10989,312.43066,0.98199999,4.2526269,-147.25587,-820.00781,-88.352051,-9.3138399,9.3138399,-1.09721,51.498787,10.61452,-0.48216981,27.760899,0.055565313,-4.897439,0.37754497,1.6106673,1.7159072,11.079589,28.243069,5.2116113,-147.68892,-815.26245,-95.456451,-9.4212103,9.4212103,-0.87943,0.63314134,3539.5881,3.7760892,4.6332331,-134.63724,-802.1911,-101.77941,-9.2753801,9.2753801,-1.1154701,474.74469,248.95985,179.19499,324.25354,150.49115,427.21512,307.1402,69.764862,120.07489,0.52440786,0.37745547,0.68300617,0.31699383,0.89988387,0.64695871,264.96515,1.0896592,0.054171022,3.4984531,1.599129,0.81425339,227.8125
mol1397,O=[N+]([O-])c1ccc(cc1)CC(C#N)c1ccccc1,134,11,0.45454547,0.83333331,6,3.2471344,8.175458,772,26,12,31,47.957176,1.5470057,12,5,0.15625,12,32,1,5,0.15625,18,1,10.191533,8.4806099,5.8835649,5.0712028,0,252.27299,19,0,0,15,0,0,0,2,2,0,0,20,13.664926,10.087576,9.2027082,7.0075679,0,0.5023343,5.321928,92,1.7685678,1.1997145,-1.1997145,0.22600496,0.21532586,33.040581,66.9814,0,0,0,6.6995511,0,13.118393,85.784325,0,17.742489,0,33.931049,0,0.84208727,0.58522171,0.13187462,0.15791275,0.41477826,0.026038121,216.66719,150.57626,33.931049,40.6306,106.72153,6.6995511,1.202,-1.197,1.202,-1.197,0.22545756,0.21553884,0.84208727,0.58522171,0.13187462,0.15791275,0.41477826,0.026038121,216.66719,150.57626,33.931049,40.6306,106.72153,6.6995511,0.22545756,0.21553884,15.39,7.6952662,4.5,10.137552,4.9388866,2.8296666,2.6351695,38.205517,15.034484,7.3476148,1,0,0,0,15,17.742489,0,0,0,189.0381,40.6306,0,3.444654,0,7.0856161,0,98.596107,6.37115,18.868406,4.4107962,158.78867,0,2.7567475,7.1596398,7.0856161,31.059357,50.935009,27.383692,2.7567475,177.65706,0,0,69.610001,0.73756635,257.29779,342.0343,3.322,6.7681665,-135.99019,-809.14709,74.387016,-10.06155,10.06155,-1.1992,50.028648,4.3526587,-1.2102902,39.043842,0.0019594496,-4.2592235,0.59008443,4.4471145,0.13549836,1.5929903,40.254131,6.8407269,-136.18123,-804.87579,93.752167,-9.8632698,9.8632698,-1.3966399,1.3313078,3851.5066,3.9073286,6.896976,-124.43313,-789.98737,68.498528,-10.21209,10.21209,-1.29254,484.29849,249.49841,234.80009,398.1669,86.131615,299.89709,281.05573,14.698313,18.841373,0.51517487,0.48482516,0.82215178,0.17784819,0.61924016,0.58033568,277.84558,1.0239391,0.049059138,3.5456281,1.3571062,0.78533167,246.375
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mol1527,O=C1C=C2CCC3C4CCC(OC(=O)C)C4(C)CCC3C2(C)CC1,140,12,0.5,1,6,3.212923,8.8792534,1220,48,0,54,66.563652,1.2326603,30,5,0.087719299,0,57,3,5,0.087719299,54,0,15.268351,14.043606,9.7553234,8.9072495,1,330.46799,24,0,0,21,0,0,0,0,3,0,0,27,17.11252,14.405413,11.343008,9.3718109,0,0.44886449,5.7548876,140,1.5640978,1.4420422,-1.4420422,0.1798231,0.21603335,146.87981,13.4357,0,8.458519,0,14.708499,0,73.164093,39.703896,0,0,0,27.133842,2.503756,0.86396408,0.43714964,0.090916194,0.13603593,0.56285036,0.04511974,281.642,142.50558,29.637598,44.346096,183.48251,14.708499,1.4450001,-1.444,1.4450001,-1.444,0.17923875,0.21606648,0.86396408,0.43714964,0.090916194,0.13603593,0.56285036,0.04511974,281.642,142.50558,29.637598,44.346096,183.48251,14.708499,0.17923875,0.21606648,17.415638,6.0205517,2.6441207,15.559336,5.3511939,2.3414562,3.4692092,59.369789,36.628208,9.3660707,2,0,0,0,19,27.133842,0,0,0,247.79448,25.670774,0,4.4499998,0,13.433075,65.19297,0,13.232388,3.185575,0,17.643185,150.94725,99.978043,9.2264004,58.724319,0,13.232388,9.6542244,0,168.59042,13.433075,99.978043,43.369999,0.69071722,325.9881,478.4418,3.691,6.8712935,-176.25661,-1478.0909,-141.02461,-9.9881601,9.9881601,0.0126,86.951469,24.351307,-2.6886148,43.704876,0.060560234,-3.7195132,0.36239281,8.5746117,0.047248073,9.8977251,46.39349,6.0831861,-176.77751,-1455.2554,-95.575081,-10.17596,10.17596,-0.20388,1.1223081,4787.9004,3.8063424,6.5309076,-166.2267,-1457.7545,-140.39957,-10.12709,10.12709,-0.098470002,550.36029,401.56943,148.79089,461.66949,88.690834,580.26782,214.85405,252.77853,365.41376,0.72964823,0.2703518,0.83884948,0.1611505,1.0543417,0.39038798,359.18661,0.94834328,0.15194383,3.2948725,1.5749116,1.2843405,348.46875
mol3611,S1C2=C(N(c3ccccc3)C1=C(C(=O)OC)C(=O)OC)C(=O)c1ccccc1C2=O,238.5,10,0.40000001,0.66666669,6,3.1497078,9.5911827,2098,57,12,45,74.912758,1.664728,15,7,0.14583333,12,48,6,8,0.16666667,30,0,16.8176,12.696153,9.6748409,5.7380338,0,421.42899,30,0,0,22,0,0,0,1,6,0,1,33,21.413485,14.714814,14.489601,8.1329927,0,0.37824166,6.044394,162,1.7050586,2.4818952,-2.4818952,0.12146664,0.12674293,61.111946,83.540558,2.2085397,0,16.917038,0,29.416998,24.509808,105.54494,0,0,0,54.267685,5.0075121,0.72391552,0.49494788,0.1549577,0.27608451,0.50505215,0.12112682,276.9158,189.32996,59.275196,105.60923,193.19508,46.334038,2.48,-2.4820001,2.48,-2.4820001,0.12137097,0.12691379,0.72391552,0.49494788,0.1549577,0.27608451,0.50505215,0.12112682,276.9158,189.32996,59.275196,105.60923,193.19508,46.334038,0.12137097,0.12691379,23.168043,9.8680553,4.1991668,17.184053,7.2383633,3.0559595,4.1461473,57.533894,28.322105,11.143435,4,0,0,0,16,54.267685,0,0,0,244.16415,73.416267,0,2.8601999,3.1243138,26.86615,69.724205,0,54.095581,79.382698,0,158.78867,0,34.976288,10.97,117.44864,0,3.1243138,14.986113,2.7567475,158.78867,26.86615,102.98727,89.980003,0.81852508,382.52502,514.86389,4.098,6.1708403,-231.73459,-1803.6124,-94.898567,-8.4884396,8.4884396,-1.91505,121.36361,32.398003,-0.093624167,55.852318,0.31136319,-6.3046274,-5.805459,8.5931711,0.35179228,30.014214,55.945942,5.9354525,-233.76738,-1792.1333,-120.51824,-8.8956003,8.8956003,-1.61617,0.31767485,6291.5396,3.8638144,5.5338407,-214.44154,-1766.3926,-80.921272,-8.6208496,8.6208496,-1.84772,624.91022,378.86752,246.04269,501.73395,123.17629,939.59149,610.67798,132.82483,328.91351,0.60627514,0.39372486,0.80288965,0.19711038,1.5035623,0.97722512,398.4696,1.1468918,0.093378469,3.5011437,2.540247,1.0698756,367.45312
mol1393,O=C1Nc2ccc(cc2CC1)CCC(=O)OC,134,11,0.45454547,0.83333331,6,3.1622183,7.8346472,570,23,6,32,48.536037,1.5167512,15,5,0.15151516,6,33,2,5,0.15151516,25,0,9.785223,8.0604782,5.6728683,4.1522474,1,233.267,17,0,0,13,0,0,0,1,3,0,0,18,12.250712,8.8364992,8.1858721,5.0993195,0,0.54234898,5.1699252,84,1.7494414,1.4357827,-1.4357827,0.18263113,0.22697708,83.222923,25.592316,0,8.6190128,12.949531,14.708499,0,34.074608,24.509808,0,0,0,27.133842,2.6406472,0.75398487,0.37848985,0.12754053,0.2460151,0.62151015,0.11847457,176.01868,88.35891,29.774488,57.432518,145.09229,27.65803,1.436,-1.436,1.436,-1.436,0.18245125,0.2270195,0.75398487,0.37848985,0.12754053,0.2460151,0.62151015,0.11847457,176.01868,88.35891,29.774488,57.432518,145.09229,27.65803,0.18245125,0.2270195,13.432098,6.25,3.7288942,10.304591,4.7084622,2.7686629,2.8540459,36.387894,20.890104,6.4923773,2,0,0,1,10,27.133842,0,0,5.6825762,150.73497,36.861336,0,1.6768399,0,31.014997,58.724319,0,6.37115,73.120682,0,52.929554,37.736813,2.7567475,6.3729701,58.724319,0,0,6.37115,20.767498,128.40317,13.004248,35.383869,55.400002,0.73986244,233.45119,315.28427,1.219,2.4337125,-131.83508,-758.61383,-116.79106,-8.8350496,8.8350496,-0.075659998,34.02705,6.8987288,-4.4001431,25.571604,0.22174014,-6.0955801,0.2812894,2.6240528,2.7379191,-1.5703646,29.971748,2.1509488,-132.21414,-752.737,-110.47383,-8.8942204,8.8942204,-0.26592001,0.5149675,3542.3,3.8968709,2.4824688,-122.09725,-743.43591,-116.03132,-8.7395296,8.7395296,-0.17261,470.79428,333.46918,137.3251,368.64648,102.14779,478.86176,197.19884,196.14409,281.6629,0.70831192,0.29168811,0.78303093,0.21696904,1.0171359,0.41886413,262.70651,1.0412979,0.037682928,3.7396564,1.3610417,0.72594547,224.01562
mol860,O=C(c1ccc(C)cc1)c1ccc(OC)c(OC)c1,108.5,11,0.45454547,0.83333331,6,3.157891,8.1881599,732,29,12,35,46.77002,1.3362862,16,7,0.19444445,12,36,1,7,0.19444445,23,0,11.266197,10.041451,5.9882703,4.559401,0,256.30099,19,0,0,16,0,0,0,0,3,0,0,20,13.828063,11.413849,9.1513968,6.3433366,0,0.5023343,5.321928,94,1.8843693,1.3802216,-1.3802216,0.13999213,0.25020701,67.208549,55.45002,16.917038,8.458519,0,0,0,55.51239,51.228157,0,0,0,13.566921,5.0075121,0.93204868,0.45844299,0.067951322,0.067951322,0.54155701,0,254.77467,125.31498,18.574432,18.574432,148.03413,0,1.38,-1.3789999,1.38,-1.3789999,0.13985507,0.25018129,0.93204868,0.45844299,0.067951322,0.067951322,0.54155701,0,254.77467,125.31498,18.574432,18.574432,148.03413,0,0.13985507,0.25018129,15.39,7.1358023,3.7616327,11.162408,5.074903,2.6343062,2.9814808,41.234688,22.281313,7.5296683,1,0,0,0,13,13.566921,0,0,0,218.01039,30.38307,0,3.2432201,21.999775,5.6876111,0,0,33.418941,70.767738,0,123.50229,0,43.81287,7.41575,23.862217,21.999775,0,20.043581,0,123.50229,5.6876111,104.09375,35.529999,0.70400345,273.34912,364.06213,3.4177401,2.316067,-140.01099,-877.22302,-59.516041,-8.9839897,8.9839897,-0.41754001,78.497658,15.444004,1.847573,48.0467,0.046497628,-3.2197866,1.6840262,3.5660465,0.22623502,9.7103891,46.199127,1.966159,-140.38722,-870.61841,-65.3862,-9.0131102,9.0131102,-0.48368999,0.26663321,3374.1438,3.6283288,2.1677191,-131.04839,-862.22333,-62.57011,-9.1091204,9.1091204,-0.47431001,510.9696,350.10217,160.86743,473.58459,37.385029,483.14099,221.8362,189.23474,261.30481,0.6851722,0.3148278,0.92683512,0.07316488,0.94553763,0.43414754,292.23355,0.99431795,0.061727624,3.8201897,1.583747,0.94912785,257.76562
mol3312,Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccc2ccccc2c1)C#N,219,16,0.5,1,8,3.7243617,9.1830864,2115,40,21,40,64.532745,1.6133186,13,5,0.11627907,22,43,1,6,0.13953489,19,1,15.628482,11.428204,9.4298868,6.1754265,0,388.88199,27,0,0,21,1,0,0,4,0,0,1,30,18.639618,13.811191,13.224678,8.8989792,0,0.41024774,5.9068904,142,1.2153835,1.5605717,-1.5605717,0.11613248,0.16452484,11.219297,66.559799,20.299505,35.079182,0,0,0,55.645233,129.59724,0,31.038883,0,5.6825762,0,0.98399824,0.62503624,0.01600177,0.01600177,0.37496379,0,349.43915,221.96393,5.6825762,5.6825762,133.15778,0,1.558,-1.561,1.558,-1.561,0.11617459,0.16463806,0.98399824,0.61881709,0.01600177,0.01600177,0.38118288,0,349.43915,219.7554,5.6825762,5.6825762,135.36632,0,0.11617459,0.16463806,20.280001,9.6668653,5.1358023,14.818474,6.9716325,3.6679261,3.8262575,55.108311,19.551691,11.130984,3,0,0,1,19,32.846104,0,0,9.4210396,272.46542,28.774267,0,5.9827838,0,37.430504,0,47.661102,0.92957383,16.663008,0,224.47989,0,73.183083,11.26207,0,64.507896,0,17.531321,35.233833,209.89104,2.7567475,70.426331,61.07,0.79052663,355.1217,491.92776,5.638,1.7972301,-184.70979,-1266.1548,185.7162,-8.4616699,8.4616699,-1.06934,79.603729,13.119252,1.7205772,56.831535,0.00082623109,-2.7805097,0.47895929,5.3218489,0.5897392,3.8513045,55.110958,1.6877657,-185.43875,-1264.0624,163.39481,-8.55896,8.55896,-1.22076,0.4020035,9990.7236,5.0686178,1.2376574,-166.32733,-1234.9906,184.53442,-8.6786098,8.6786098,-1.45015,651.59674,304.77103,341.71503,647.03864,4.5580916,474.83325,533.41718,36.944012,58.583916,0.46772951,0.52442718,0.99300474,0.0069952649,0.72872257,0.81863081,382.09064,1.0510768,0.00020991667,4.7139144,2.2282453,0.068297558,369.98438
mol1911,Clc1ccc(NN=C2C(=O)OC(OC2=O)(C)C)cc1,155.5,11,0.45454547,0.83333331,6,3.214304,8.1709433,758,27,6,30,56.133419,1.871114,11,4,0.12903225,6,31,3,5,0.16129032,22,0,11.023501,7.309401,5.8102722,3.3213673,0,282.68298,19,0,0,12,1,0,0,2,4,0,0,20,14.043606,8.2151785,8.8718109,4.2996597,0,0.5023343,5.321928,98,1.7977722,1.701964,-1.701964,0.1891433,0.16277809,36.811615,17.061544,0,9.7275572,6.6995511,0,29.416998,86.514969,29.581947,0,13.296394,0,32.141354,0,0.73872763,0.61830992,0.1230282,0.26127234,0.38169006,0.13824415,192.99403,161.53467,32.141354,68.257904,99.717262,36.11655,1.701,-1.7029999,1.701,-1.7029999,0.18930042,0.16265415,0.73872763,0.61830992,0.1230282,0.26127234,0.38169006,0.13824415,192.99403,161.53467,32.141354,68.257904,99.717262,36.11655,0.18930042,0.16265415,15.39,6.1854935,4.2314048,12.506677,4.9645133,3.3632903,3.2678719,36.042725,18.853277,6.881063,3,0,0,1,9,36.554882,0,0,9.4210396,157.26111,47.823612,0,1.9703,0,36.135906,69.724205,0,0,16.663008,0,74.073341,0,108.55742,6.9112701,69.724205,16.663008,0,0,24.145582,70.572739,18.247675,105.80067,76.989998,0.86682725,261.25192,326.11227,3.204,4.1614575,-162.86635,-938.39709,-93.836922,-9.29669,9.29669,-1.19243,58.363255,17.821255,-1.6674539,30.596577,0.06985227,-0.82097512,-0.079761863,1.9877701,1.2962966,7.9675608,32.26403,3.3389349,-162.44612,-931.51611,-97.781822,-9.3885002,9.3885002,-1.27622,0.60076714,4289.8281,3.8955617,4.2477636,-147.70137,-914.92987,-105.17953,-9.2300301,9.2300301,-1.28092,485.2363,231.25984,253.97646,372.09274,113.14355,393.37299,432.52191,22.716618,39.148918,0.47659221,0.52340782,0.76682794,0.23317207,0.81068337,0.89136344,270.41116,1.1817696,0.07342913,3.5778892,1.2463326,0.96952963,239.20312
mol3882,[O-][N+](=Nc1c[nH0][nH0](c2ccccc2)c1C#N)c1c[nH0][nH0](c2ccccc2)c1C#N,265,15,0.46666667,0.875,8,3.6309495,9.4185381,2352,46,22,41,66.201523,1.6146712,12,6,0.13636364,22,44,1,7,0.15909091,19,2,14.914161,10.928204,8.4865437,5.3987174,0,380.371,29,0,0,20,0,0,0,8,1,0,0,32,20.216969,13.363597,14.223877,7.932653,0,0.38828552,6,152,1.3493122,2.1038895,-2.1038895,0.13870041,0.10551111,0,88.029198,57.344929,6.6995511,6.6995511,6.6995511,0,49.019615,76.093239,0,80.713623,0,0,0,0.9639129,0.5543412,0,0.03608707,0.4456588,0.03608707,357.90015,205.82648,0,13.399102,165.47278,13.399102,2.1070001,-2.1040001,2.1070001,-2.1040001,0.13858567,0.1055133,0.9639129,0.5543412,0,0.03608707,0.4456588,0.03608707,357.90015,205.82648,0,13.399102,165.47278,13.399102,0.13858567,0.1055133,22.203125,10.543388,4.9240375,13.514768,6.2916193,2.8954554,2.9320612,52.803516,20.016483,10.564753,6,0,0,0,14,80.713623,0,0,0,239.28297,42.76112,0,3.7270679,0,40.803219,0,122.15834,5.513495,16.663008,0,216.37405,0,5.513495,10.19334,3.9240644,115.66087,26.836138,38.716988,11.02699,210.86055,0,0,124.33,0.78062904,371.29926,487.26218,1.775,2.977829,-203.39366,-1442.2432,349.52307,-8.8186398,8.8186398,-1.73447,85.023422,16.855885,-0.12113915,57.760639,0.076284543,-6.3196006,1.987253,5.969223,1.2320511,2.3741391,57.881775,2.8057113,-203.67473,-1443.0684,265.79596,-9.2507696,9.2507696,-1.39368,0.82400137,9807.6426,5.0778356,3.9644425,-179.3885,-1402.1356,277.32654,-8.9446096,8.9446096,-1.83094,642.30164,339.22809,303.07358,623.34644,18.955236,714.75354,637.66681,36.154491,77.086731,0.52814448,0.47185552,0.97048855,0.029511424,1.1128004,0.99278402,379.67673,1.0941992,0.010138402,5.5239124,1.5050013,0.55620068,347.625
mol1760,[P+]([O-])(Oc1ccccc1)(Oc1ccccc1)C(NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C2)C1)C,149.5,18,0.5,1,9,4.0685511,10.178387,5576,59,12,77,115.59552,1.5012405,39,15,0.18518518,12,81,2,15,0.18518518,67,0,23.036854,18.653971,15.613655,11.237165,0,538.625,38,0,0,30,0,0,0,2,5,1,0,42,26.589365,20.260939,18.333885,13.142161,0,0.32014427,6.3923173,204,1.0391471,2.9994872,-2.9994872,0.10773534,0.11851674,151.54135,59.5709,4.2653861,21.904499,25.899061,0,13.666999,118.63012,73.529427,0,0,15.729136,36.465786,0.27378201,0.82351118,0.469107,0.10061567,0.17648882,0.53089303,0.075873151,429.44168,244.62825,52.468704,92.034767,276.84821,39.566059,3.0009999,-3.0039999,3.0009999,-3.0039999,0.10763079,0.11817577,0.82351118,0.469107,0.10061567,0.17648882,0.53089303,0.075873151,429.44168,244.62825,52.468704,92.034767,276.84821,39.566059,0.10763079,0.11817577,29.490931,13.32,7.6505313,25.824387,11.620415,6.6569333,7.8971071,88.644928,58.141071,15.205405,3,0,0,2,26,42.86298,0,0,11.365152,364.91504,65.815041,0,5.2323999,72.298531,10.517568,48.877235,18.439579,13.232388,0,0,176.43184,169.81564,58.612343,14.61304,70.158195,13.843261,49.253891,11.63966,0,346.2475,28.957146,48.125488,93.730003,0.73368937,521.47644,734.1322,4.7709999,7.385664,-282.95432,-2625.7205,-230.23721,-9.2222004,9.2222004,0.11063,76.699905,17.036299,-5.9260902,57.068127,0.032137692,-4.9774003,-1.6390812,8.0900087,1.8263377,-3.887588,62.994217,8.5213737,-284.90012,-2587.5691,-155.60336,-8.7642202,8.7642202,-1.48883,1.0789095,19675.258,6.0438957,6.1471882,-263.33286,-2570.9883,-218.966,-8.9865303,8.9865303,-0.41315001,888.94061,626.37823,262.56235,817.1134,71.827202,1879.7611,788.73724,363.81592,1091.0238,0.70463455,0.29536545,0.91919911,0.080800898,2.1146083,0.88727784,575.57233,1.0263189,0.051341806,5.8018336,2.2811604,1.3146218,524.8125
mol25,O=C(Oc1ccccc1)C1CC2(C)CCC1C2(C)C,41,9,0.44444445,0.80000001,5,3.0114975,8.1903753,688,31,6,41,50.065269,1.2211041,22,6,0.13953489,6,43,1,6,0.13953489,36,0,11.979269,11.162772,7.2073431,6.5949707,1,258.36099,19,0,0,17,0,0,0,0,2,0,0,21,13.673362,11.966255,8.9392881,7.5454416,0,0.51875818,5.3923173,108,1.6420634,1.1668425,-1.1668425,0.23184626,0.2378267,72.511559,29.78545,0,0,0,14.708499,0,50.613747,93.007744,0,0,0,16.070677,0,0.88876241,0.57713592,0.058080275,0.11123756,0.42286408,0.053157292,245.9185,159.69217,16.070677,30.779177,117.00551,14.708499,1.1720001,-1.1670001,1.1720001,-1.1670001,0.23122866,0.23821765,0.88876241,0.57713592,0.058080275,0.11123756,0.42286408,0.053157292,245.9185,159.69217,16.070677,30.779177,117.00551,14.708499,0.23122866,0.23821765,13.959184,4.7768593,2.1776938,11.633225,3.937845,1.7800096,2.4110441,46.193447,26.924555,7.5997186,1,0,0,0,15,13.566921,0,0,0,219.11038,25.670774,0,4.0544,10.999887,7.7454643,23.862217,0,8.8215923,0,0,88.215919,56.605217,105.22147,7.4796,23.862217,10.999887,8.8215923,5.2434282,0,144.82114,7.7454643,99.978043,26.299999,0.67697752,276.69769,381.63895,4.4520001,2.3059096,-135.30296,-947.95459,-58.402641,-9.3525295,9.3525295,0.31268001,286.2254,186.46979,-1.837152,58.757668,0.30217904,-1.5306071,1.356052,30.59902,0.029069232,9.5759926,60.427761,1.6866001,-135.29756,-949.60095,161.1599,-7.7060299,7.7060299,-0.32931,0.20387717,3169.9153,3.5027597,2.3253131,-127.51878,-934.18457,-60.130348,-9.53263,9.53263,0.17669,498.69574,320.60107,178.0947,465.20953,33.48621,375.74445,207.8365,142.50636,167.90793,0.64287907,0.35712093,0.93285245,0.067147568,0.75345427,0.41676012,296.70996,0.95839006,0.12084598,3.4553754,1.354939,1.201189,269.57812
mol3733,O=C(Nc1cccc2c3[nH0]c(c4ccccc4)c([nH0]c3ccc12)c1ccccc1)C,249,13,0.46153846,0.85714287,7,3.4439349,9.5500164,2316,52,26,49,67.44384,1.3764049,19,5,0.094339624,28,53,1,5,0.094339624,24,0,16.462929,14.660254,9.8246193,8.2260675,0,389.45798,30,0,0,26,0,0,0,3,1,0,0,34,20.501425,17.380104,14.70351,11.67667,0,0.38632196,6.0874629,164,1.3495777,1.8945345,-1.8945345,0.11725771,0.17198345,47.077545,90.778992,0,8.6190128,12.949531,0,0,36.764713,147.05885,0,0,11.365152,13.566921,0.13689101,0.89677799,0.56715322,0.068063445,0.10322204,0.43284675,0.035158601,330.2991,208.89252,25.068964,38.018494,159.42508,12.949531,1.895,-1.893,1.895,-1.893,0.1171504,0.17221342,0.89677799,0.56715322,0.068063445,0.10322204,0.43284675,0.035158601,330.2991,208.89252,25.068964,38.018494,159.42508,12.949531,0.1171504,0.17221342,21.82526,9.8680553,4.7155271,14.460546,6.436831,3.0419478,3.1026697,62.531067,25.028933,11.952709,3,0,0,1,20,24.932074,0,0,5.6825762,275.37003,46.447289,0,6.0753999,0,56.840595,23.862217,0,0,0,0,285.96661,0,36.082764,12.22197,23.862217,33.57106,0,0,42.086346,264.64777,5.2587838,33.326015,54.880001,0.70678782,368.3176,551.02533,5.6325302,2.8416133,-196.40723,-1565.0442,107.83074,-8.4268198,8.4268198,-0.92207998,110.87488,9.1874714,0.60921401,78.037308,0.012862133,-3.069509,0.88399357,10.894543,0.42231309,11.8587,77.428093,2.9730945,-196.61597,-1560.988,83.020157,-8.6833801,8.6833801,-0.90386999,0.49433953,8266.585,4.6071544,2.7808559,-180.03763,-1535.7675,84.348679,-8.4842997,8.4842997,-1.07267,668.51123,408.08911,260.42212,618.96356,49.547657,773.32886,492.97906,147.66699,280.34979,0.61044466,0.38955534,0.92588359,0.074116416,1.1567926,0.73742825,408.35156,0.98839366,0.031699948,4.515017,2.2538862,0.80387527,394.03125
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mol1154,Clc1ccc(cc1)C=CC(=O)c1ccc(C)cc1,122,12,0.5,1,6,3.2977488,7.9950981,702,23,12,31,41.474369,1.3378829,13,4,0.125,12,32,2,5,0.15625,18,0,10.815644,9.2735023,6.0744886,5.3034182,1,256.73199,18,0,0,16,1,0,0,0,1,0,0,19,12.957819,10.957819,8.6478672,7.4931664,0,0.52150291,5.2479277,88,1.645624,0.9603225,-0.9603225,0.19376618,0.29915035,19.524445,42.653858,0,8.458519,0,0,0,57.720928,117.57481,0,0,0,13.566921,0,0.94771892,0.7277959,0.052281108,0.052281108,0.2722041,0,245.93257,188.86267,13.566921,13.566921,70.636826,0,0.95899999,-0.96100003,0.95899999,-0.96100003,0.19395204,0.29864725,0.94771892,0.7277959,0.052281108,0.052281108,0.2722041,0,245.93257,188.86267,13.566921,13.566921,70.636826,0,0.19395204,0.29864725,14.409972,6.9632001,4.5659928,10.642727,5.0428681,3.2589269,2.9816594,39.81031,15.589691,7.6216526,1,0,0,0,16,13.566921,0,0,0,228.2207,8.458519,0,4.5708199,0,5.6876111,0,0,33.418941,0,0,162.28926,17.643185,72.474655,7.6335502,23.862217,0,0,9.5567245,3.5006065,158.78867,23.330795,72.474655,17.07,0.72771162,259.49948,352.79358,4.9549999,3.8285737,-126.63482,-739.76538,23.193541,-9.2852201,9.2852201,-0.49579,56.373043,5.7613993,0.32667741,38.068867,0.078286573,-2.109657,0.70273817,2.844928,0.066499412,8.9168234,37.742191,4.0614395,-125.96056,-734.36432,19.09079,-9.43678,9.43678,-0.53314,0.76186484,4160.0068,4.0253816,3.4140058,-117.30395,-725.1626,19.509371,-9.1723299,9.1723299,-0.53491998,503.89005,249.26094,254.6291,487.24374,16.646305,239.04123,244.69856,5.368166,5.6573296,0.49467328,0.50532675,0.96696442,0.033035591,0.47439167,0.48561898,286.51779,1.0092038,0.073867649,3.8463743,1.2325886,1.0453908,254.39062
mol597,O=[N+]([O-])c1cc(ccc1C=CC(=O)OCCC(C)C)C=CC(=O)OCCC(C)C,93.5,19,0.47368422,0.89999998,10,3.9875824,9.383935,2874,36,6,58,85.264175,1.470072,29,17,0.29310346,6,58,5,19,0.3275862,47,0,17.421284,14.52458,9.667901,7.6852989,0,403.47498,29,0,0,22,0,0,0,1,6,0,0,29,21.81119,15.819627,13.684448,9.2252169,0,0.36205125,5.8579812,132,2.3277221,2.2635541,-2.2635541,0.12661624,0.13777545,113.54166,83.058403,0,0,0,36.11655,0,56.375877,87.245613,0,0,0,61.064888,5.0075121,0.76901782,0.47398037,0.14934637,0.2309822,0.52601963,0.081635833,340.22156,209.69389,66.072403,102.18895,232.71661,36.11655,2.266,-2.267,2.266,-2.267,0.12665489,0.13762683,0.76901782,0.47398037,0.14934637,0.2309822,0.52601963,0.081635833,340.22156,209.69389,66.072403,102.18895,232.71661,36.11655,0.12665489,0.13762683,27.034483,14.910153,12.444445,21.11455,11.535693,9.5611362,8.3989992,63.968998,38.707005,11.160771,2,0,0,0,20,27.133842,0,0,0,316.8894,75.055107,0,4.7997999,0,22.576544,69.724205,92.787521,15.192742,0,0,88.215919,73.023178,136.06081,11.19924,76.809822,0,59.756599,6.37115,2.7567475,125.95274,92.629814,133.30406,98.419998,0.72630692,442.41052,555.51587,6.5560002,3.7503655,-231.69504,-1662.4967,-152.98849,-10.0842,10.0842,-1.5736901,64.820152,13.04096,-3.5654125,44.171871,0.045016654,-5.6989565,1.1508572,4.0258021,0.3170594,2.3856437,47.737282,3.8152118,-232.44041,-1643.9924,-119.89894,-10.15218,10.15218,-1.4358,1.1067562,15597.64,6.2175765,3.9513714,-215.75923,-1637.1699,-139.73933,-10.14718,10.14718,-1.60314,778.94299,515.57977,263.36322,620.86121,158.08182,1168.3038,597.04437,252.21658,571.2594,0.66189671,0.33810332,0.79705596,0.20294401,1.4998579,0.76648021,472.71661,0.99416339,0.032077212,7.0010934,1.3449088,1.2539036,405.84375
mol288,O=[N+]([O-])c1ccccc1NN=C(C(=O)OCC)C(=O)C,73.5,10,0.5,1,5,3.1587744,8.3592472,862,28,6,33,58.975212,1.7871276,13,9,0.27272728,6,33,4,10,0.30303031,23,0,10.952176,7.5165076,5.7214732,3.534457,0,279.25198,20,0,0,12,0,0,0,3,5,0,0,20,15.120955,8.4222851,9.4684334,4.6009536,0,0.4689956,5.321928,92,2.5331035,1.9275905,-1.9275905,0.16443688,0.16105431,56.594898,44.571644,6.6995511,23.777084,0,6.6995511,14.708499,31.002581,24.509808,0,13.296394,0,61.064888,2.503756,0.70228392,0.46378466,0.2227129,0.29771605,0.53621536,0.075003155,200.45197,132.37743,63.568645,84.9767,153.05122,21.408051,1.927,-1.926,1.927,-1.926,0.16450441,0.16095535,0.70228392,0.46378466,0.2227129,0.29771605,0.53621536,0.075003155,200.45197,132.37743,63.568645,84.9767,153.05122,21.408051,0.16450441,0.16095535,18.049999,9.1065092,5.7315297,12.960002,6.4142303,3.9805398,4.1564217,37.098309,19.95969,6.9959378,3,0,0,1,8,36.554882,0,0,9.4210396,148.13739,79.700478,0,1.5148,0,41.163666,58.724319,71.861267,0,16.663008,0,70.572739,0,72.165527,7.1468101,65.809937,16.663008,50.935009,0,23.401724,70.572739,37.116081,66.652031,113.58,0.82792097,285.42865,337.29306,1.6670001,6.4919868,-170.58148,-1027.6785,-49.324162,-9.3635302,9.3635302,-1.33398,59.671989,13.379632,1.6994565,36.99572,0.068079606,-5.7606444,1.2877386,2.7401407,3.4643452,5.2006774,35.296265,6.0871453,-171.10367,-1023.8826,-46.458061,-9.8969097,9.8969097,-0.89775002,1.412515,3524.2793,3.5525241,6.2193332,-154.93904,-1003.7334,-64.892853,-9.22297,9.22297,-1.3914,508.83035,286.32935,199.88071,379.9967,128.83365,551.75665,384.97021,86.448639,166.78641,0.56272066,0.39282387,0.7468043,0.2531957,1.0843626,0.75657874,289.31702,1.1257324,0.048116855,3.3699315,2.0258999,0.73921317,248.0625
mol3256,Oc1ccc2ccccc2c1c1c(O)ccc2ccccc21,216,9,0.44444445,0.80000001,5,2.8901184,8.6745024,915,40,20,36,44.375771,1.2326603,14,3,0.07692308,22,39,0,3,0.07692308,17,0,11.822631,10.928204,7.1732812,6.7260675,0,286.32999,22,0,0,20,0,0,0,0,2,0,0,25,15.104083,13.104083,10.75402,9.5993195,0,0.47938794,5.643856,122,1.6155021,1.391929,-1.391929,0.15614173,0.25806317,4.4170794,68.101669,0,0,20.648346,0,0,33.343967,122.54904,0,0,0,0,15.535081,0.8632499,0.64788818,0.058712635,0.13675013,0.35211185,0.078037493,228.41176,171.42809,15.535081,36.183426,93.167099,20.648346,1.39,-1.392,1.39,-1.392,0.15611511,0.25790229,0.8632499,0.64788818,0.058712635,0.13675013,0.35211185,0.078037493,228.41176,171.42809,15.535081,36.183426,93.167099,20.648346,0.15611511,0.25790229,15.5232,6.4814816,2.8106508,10.508903,4.2984443,1.8362663,2.0532696,46.139103,15.304898,8.7307806,2,0,0,2,18,0,0,0,0,202.95317,16.917038,27.133842,5.0711999,50.770454,0,0,0,0,0,0,228.38123,0,10.486856,9.0219603,0,50.770454,0,10.486856,16.663008,211.71822,0,0,40.459999,0.70712262,264.59518,404.9227,5.6859999,0.5611791,-147.12518,-1039.4155,6.2828498,-8.3834801,8.3834801,-0.27333999,79.209862,2.5752108,0.94060057,60.032787,0.004074371,-3.2302258,-0.66517317,9.210494,0.079327069,8.0524664,59.092186,0.80891222,-147.34027,-1033.1415,-7.27068,-8.2452602,8.2452602,-0.31173,0.1541072,2890.3308,3.1771693,0.84956163,-137.51892,-1022.3896,0.99309999,-8.4745197,8.4745197,-0.36954999,504.41888,269.08176,235.33711,426.7916,77.627289,374.02365,327.58926,33.744652,46.434395,0.53344905,0.46655098,0.84610552,0.15389448,0.74149418,0.64943892,300.96277,1.0522606,0.3203353,2.8220968,1.6996909,1.5972551,272.10938
mol3102,O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=C1N=C(OC1=O)c1ccccc1,208,16,0.5,1,8,3.7490299,9.1734781,2129,39,17,39,63.062935,1.6169983,12,4,0.095238097,17,42,4,5,0.11904762,21,0,13.863872,10.928204,8.0266743,5.9700847,0,360.32498,27,0,0,20,0,0,0,2,5,0,0,30,18.802753,13.104083,13.097357,8.5824833,0,0.41024774,5.9068904,144,1.2200912,2.1046047,-2.1046047,0.15143608,0.21636437,41.181789,55.212666,23.61659,12.949531,0,6.6995511,14.708499,49.019615,61.274521,0,0,5.6825762,50.001724,2.503756,0.75345856,0.52185774,0.18023202,0.24654144,0.47814229,0.066309422,243.25471,168.48219,58.188057,79.596107,154.36862,21.408051,2.108,-2.105,2.108,-2.105,0.15132828,0.21615201,0.75345856,0.52185774,0.18023202,0.24654144,0.47814229,0.066309422,243.25471,168.48219,58.188057,79.596107,154.36862,21.408051,0.15132828,0.21615201,20.280001,9.212018,4.9507437,13.305816,5.9366646,3.1480732,2.9256356,49.411514,20.484484,9.6853218,2,0,0,0,15,19.249496,0,0,0,198.14705,96.912735,0,4.1992998,0,19.645681,34.862103,50.935009,8.6343956,29.049623,0,202.70943,17.643185,2.7567475,9.7846403,51.455067,16.78553,50.935009,11.391144,11.391144,194.07503,30.203249,0,97.620003,0.80137128,322.85083,449.63553,4.4349999,7.04287,-205.30717,-1323.8036,44.080631,-8.8977203,8.8977203,-1.96831,63.832394,17.586164,-3.7470355,41.512657,0.00018109336,-10.402707,0.34213471,4.0235043,0.16229762,0.36775348,45.259693,7.3273449,-205.75085,-1318.157,17.76861,-8.8565197,8.8565197,-1.89528,1.5316976,10289.138,5.3437028,6.7454515,-188.25407,-1295.4604,4.5469499,-8.9814701,8.9814701,-1.97139,609.58026,326.52463,283.05566,451.29193,158.28835,688.31396,595.83215,43.468983,92.481781,0.53565484,0.46434516,0.74033225,0.25966775,1.1291604,0.97744656,354.46805,1.0922042,1.4335347e-05,5.1913252,1.6769544,0.019655421,329.90625
mol1698,Clc1ccc2[nH0]c(sc2c1)NC=C1C(=O)c2cc(C)ccc2OC1OCC,147,13,0.46153846,0.85714287,7,3.5007045,9.2154512,1909,44,15,44,77.534676,1.7621517,17,6,0.12765957,16,47,2,7,0.14893617,29,0,16.356506,11.825909,9.7064333,5.7605247,0,400.88599,27,0,0,20,1,0,0,2,3,0,1,30,18.965891,13.430357,13.046045,7.6253581,0,0.41024774,5.9068904,146,1.3589264,1.9683694,-1.9683694,0.10029595,0.17624435,45.063354,75.395638,8.6190128,39.374046,0,0,0,121.90893,41.836849,0,0,5.6825762,13.703812,5.0075121,0.93159151,0.5276053,0.068408482,0.068408482,0.4723947,0,332.19785,188.13968,24.3939,24.3939,168.45204,0,1.969,-1.969,1.969,-1.969,0.10005078,0.17623159,0.93159151,0.5276053,0.068408482,0.068408482,0.4723947,0,332.19785,188.13968,24.3939,24.3939,168.45204,0,0.10005078,0.17623159,20.280001,8.7885342,4.4518433,16.773617,7.2128863,3.6327116,4.4809699,56.221481,28.05452,10.839688,3,0,0,1,18,21.753254,0,0,5.6825762,275.40689,39.286972,0,5.2181201,10.999887,40.483891,19.52639,20.926258,30.233366,3.185575,0,129.464,0,142.82254,10.82272,34.862103,27.785418,0,23.326654,24.902031,123.07346,26.613869,137.07837,60.450001,0.81453937,356.59174,492.16284,4.6880002,0.62831599,-205.39632,-1460.5914,-26.814159,-8.9348402,8.9348402,-1.18618,69.523994,21.28265,-2.0450866,45.107105,0.031255487,-3.6373677,0.070135519,3.5077107,0.48362482,-0.47486478,47.152191,1.107829,-206.4281,-1452.3761,-40.805889,-9.1064301,9.1064301,-1.25937,0.59632373,10125.296,5.0256639,0.40025616,-188.12811,-1427.478,-29.976509,-8.8333998,8.8333998,-1.31792,661.42072,371.31824,290.10251,607.59821,53.822517,731.12561,571.21185,81.215714,159.91374,0.56139487,0.4386051,0.91862589,0.081374101,1.1053865,0.86361343,391.98709,1.123225,0.045575418,4.6850138,1.9230462,1.0001755,356.90625
mol684,OC12CCCCCC2c2ccccc21,99.5,6,0.33333334,0.5,4,2.4124548,7.3417611,265,24,6,30,35.101002,1.1700333,16,1,0.03125,6,32,0,1,0.03125,26,0,8.3694992,7.9222851,5.6401091,5.416502,0,188.26999,14,0,0,13,0,0,0,0,1,0,0,16,9.5960121,8.5960121,6.8223152,6.3223152,0,0.64206427,5,80,1.8207574,0.88490522,-0.88490522,0.23803866,0.43320203,46.919247,17.061544,0,0,10.324173,0,0,21.819706,75.123558,0,0,0,0,7.7675405,0.89893788,0.58492506,0.043390259,0.10106212,0.41507497,0.057671864,160.92406,104.7108,7.7675405,18.091713,74.304962,10.324173,0.88800001,-0.88300002,0.88800001,-0.88300002,0.23761262,0.43374857,0.89893788,0.58492506,0.043390259,0.10106212,0.41507497,0.057671864,160.92406,104.7108,7.7675405,18.091713,74.304962,10.324173,0.23761262,0.43374857,9.2421875,3.25,1.2222222,7.711412,2.6707573,0.99273103,1.4710935,34.350689,17.491312,5.6869869,1,0,0,1,13,0,0,0,0,148.90207,0,13.566921,3.247,25.385227,0,0,0,6.37115,0,4.4107962,70.572739,94.342026,0,5.62818,0,25.385227,0,10.781946,0,164.91476,0,0,20.23,0.67094493,179.01576,280.60425,3.1919999,1.931053,-95.621902,-590.89056,-22.70578,-9.3323603,9.3323603,0.52758998,182.16537,107.50721,0.75920433,53.699615,0.52741146,0.21867061,-2.1655583,21.829281,0.0399643,0.76741326,52.940411,1.1870391,-95.548439,-610.50317,150.78729,-9.0408497,9.0408497,0.092739999,0.26955119,1053.6581,2.3656979,1.7885039,-90.216309,-582.5199,-20.105021,-9.10987,9.10987,0.20544,377.0882,278.59674,98.491455,352.19418,24.893997,247.39391,86.967957,180.10529,160.42595,0.73881054,0.26118943,0.93398362,0.066016383,0.6560638,0.23063028,212.39253,0.93361843,0.32732749,2.037286,1.5287882,1.165583,201.65625
mol3960,S1c2ccccc2N2C1=C(C#N)c1[nH0]cccc1C2=O,275,8,0.375,0.60000002,5,2.7743032,8.3937788,690,38,12,27,45.372231,1.6804531,7,1,0.033333335,12,30,2,1,0.033333335,15,1,11.016086,8.0414515,6.8377938,4.032692,0,277.30701,20,0,0,15,0,0,0,3,1,0,1,23,13.68987,9.6983061,9.8088617,5.7996597,0,0.51481563,5.523562,114,1.6591088,1.3386118,-1.3386118,0.1986306,0.20054746,20.930517,45.465343,31.183659,0,0,12.949531,0,49.019615,44.270424,0,17.742489,0,19.249496,0,0.86628926,0.54101342,0.079936095,0.13371074,0.45898658,0.053774647,208.61205,130.28203,19.249496,32.199028,110.52905,12.949531,1.339,-1.34,1.339,-1.34,0.19865571,0.2,0.86628926,0.54101342,0.079936095,0.13371074,0.45898658,0.053774647,208.61205,130.28203,19.249496,32.199028,110.52905,12.949531,0.19865571,0.2,13.648394,5.3252597,2.0369823,9.0707865,3.4552517,1.2985532,1.5670924,38.06955,14.850449,7.702774,3,0,0,0,12,36.991985,0,0,0,163.81227,35.024246,0,2.8118839,3.1243138,22.044313,0,47.661102,29.804539,2.6726406,0,126.25904,0,34.976288,7.5879502,23.862217,47.844887,4.6750479,23.665976,5.9423227,123.07346,5.2587838,32.21954,56.990002,0.81260544,240.81108,341.25662,2.2720001,3.7819395,-136.5943,-854.26556,98.074074,-8.4651098,8.4651098,-1.21099,58.607811,11.696458,-0.43989974,42.651398,5.6818168e-05,-2.6700919,0.17351484,3.6522129,0.1078397,0.43416998,43.091297,4.1213427,-138.17934,-853.56726,70.715767,-8.7247696,8.7247696,-1.2654001,0.42497599,2807.2271,3.1816936,4.3083854,-123.54237,-828.53479,86.955482,-8.69732,8.69732,-1.47237,457.95459,234.68442,223.27016,416.46826,41.486313,314.24243,299.18201,11.414262,15.060427,0.5124622,0.48753777,0.90940952,0.090590455,0.68618691,0.65330064,257.23276,1.0793437,1.860065e-07,3.264307,1.7505155,0.0014078458,256.92188
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mol16,OC1Cc2cc(OC)ccc21,38,7,0.42857143,0.75,4,2.4408393,6.5839596,152,13,6,21,28.490061,1.3566695,10,3,0.13636364,6,22,0,3,0.13636364,16,0,6.3719697,5.5165076,3.6590819,2.7885108,0,150.177,11,0,0,9,0,0,0,0,2,0,0,12,7.8449349,6.1378284,5.3088617,3.6161563,0,0.71860999,4.5849624,58,1.9019715,0.8995409,-0.8995409,0.2337238,0.4300504,42.229744,43.221149,0,0,10.324173,0,0,28.926888,12.254904,0,0,0,0,10.271297,0.86011189,0.3494786,0.069764487,0.13988812,0.6505214,0.070123628,126.63268,51.453087,10.271297,20.595469,95.775063,10.324173,0.89899999,-0.89899999,0.89899999,-0.89899999,0.23359288,0.4304783,0.86011189,0.3494786,0.069764487,0.13988812,0.6505214,0.070123628,126.63268,51.453087,10.271297,20.595469,95.775063,10.324173,0.23359288,0.4304783,7.6388888,2.8027682,1.2098299,6.0332351,2.1556423,0.90855169,1.182318,24.111931,12.84807,4.2431846,1,0,0,1,8,0,0,0,0,111.76801,10.962276,13.566921,1.38017,36.385113,0,0,0,6.37115,54.252274,0,52.929554,6.4686494,5.2434282,4.1768799,0,36.385113,0,18.083227,0,71.797958,0,35.383869,29.459999,0.72393644,147.22815,207.44501,1.404,2.2413056,-83.65123,-402.11407,-25.14753,-8.9624004,8.9624004,0.36704001,35.815586,12.582563,0.037854761,19.874935,0.0012085942,-3.2938826,-0.231905,2.0420625,0.040032249,1.5467217,19.83708,2.2069929,-83.939758,-400.69543,-44.841202,-8.8950796,8.8950796,0.10674,0.49674448,947.18079,2.5113933,2.064827,-78.327431,-394.02515,-30.87907,-9.06042,9.06042,0.27304,348.28967,254.5369,93.752777,289.57538,58.714283,228.82866,84.283745,160.78412,144.54492,0.73081952,0.26918048,0.83142114,0.16857888,0.65700674,0.24199325,178.11615,0.97260958,0.043325294,2.6026695,1.293131,0.54173863,154.40625
mol3293,O=C(Nc1cc(N)c(cc1C=Cc1ccccc1)C=Cc1ccccc1)C,218,14,0.5,1,7,3.5730631,9.2237644,2022,37,18,49,64.97419,1.3260038,22,8,0.15686275,18,51,3,10,0.19607843,30,0,15.223203,13.737604,8.7902346,7.7974348,0,354.453,27,0,0,24,0,0,0,2,1,0,0,29,19.062267,16.35516,13.114194,11.142997,0,0.40063059,5.8579812,134,1.5117199,1.8211385,-1.8211385,0.12198362,0.17889947,38.243385,74.945724,17.238026,8.6190128,12.949531,0,0,33.343967,171.56865,0,0,0,13.566921,6.7880106,0.91172087,0.59710974,0.053954188,0.088279106,0.40289026,0.034324922,343.95877,225.26755,20.354931,33.304462,151.99568,12.949531,1.818,-1.824,1.818,-1.824,0.12211221,0.17872807,0.91172087,0.59710974,0.053954188,0.088279106,0.40289026,0.034324922,343.95877,225.26755,20.354931,33.304462,151.99568,12.949531,0.12211221,0.17872807,21.702734,11.253463,7.0775046,14.787762,7.5445642,4.6878734,4.1321197,59.911446,25.008554,11.10885,1,0,0,2,21,13.566921,0,0,23.425066,291.17853,26.348633,0,5.5679998,32.897186,23.269535,23.862217,0,12.7423,0,0,211.71822,70.572739,38.839512,11.58981,23.862217,0,0,12.7423,23.524246,244.6154,75.83152,33.326015,55.119999,0.67421538,377.26324,525.72662,5.803,4.0499663,-178.15276,-1332.0804,65.549812,-8.3934803,8.3934803,-0.14841001,106.31409,17.961292,-3.8318114,56.141621,0.07985542,-0.40156531,0.67026967,5.4104257,0.54814786,26.050631,59.973434,3.0798736,-178.39166,-1319.1128,70.818863,-8.6636496,8.6636496,-0.14552,0.48588768,8253.3848,4.8254375,3.7141962,-164.74231,-1307.9353,59.527649,-8.4798603,8.4798603,-0.32056001,680.81775,407.87616,272.94159,619.45233,61.365452,741.51886,497.84546,134.93459,243.67343,0.59909743,0.40090257,0.90986508,0.090134919,1.0891591,0.73124629,410.27646,0.95151174,0.033022873,4.2453218,2.79333,0.77146816,372.51562
mol695,O=C(Nc1ccccc1)C(=O)C,100,7,0.42857143,0.75,4,2.6459539,6.8380055,212,13,6,21,33.180016,1.5800008,9,4,0.19047619,6,21,2,4,0.19047619,13,0,6.703248,5.3867512,3.5689318,2.6606836,1,163.17599,12,0,0,9,0,0,0,1,2,0,0,12,8.9746914,6.2675848,5.6983771,3.7271802,0,0.65002245,4.5849624,54,2.2250485,1.1289978,-1.1289978,0.25817427,0.28324643,38.243385,21.326929,0,8.6190128,8.458519,12.949531,0,24.509808,36.764713,0,0,0,27.133842,0.13689101,0.72674263,0.49704695,0.1530837,0.27325734,0.50295305,0.12017365,129.46385,88.54525,27.270733,48.678783,89.597382,21.408051,1.1289999,-1.1289999,1.1289999,-1.1289999,0.25775021,0.28343666,0.72674263,0.49704695,0.1530837,0.27325734,0.50295305,0.12017365,129.46385,88.54525,27.270733,48.678783,89.597382,21.408051,0.25775021,0.28343666,10.083333,4.8888888,3.515625,6.8251495,3.1769259,2.2117169,1.8069162,24.545137,12.414863,4.6560125,2,0,0,1,6,27.133842,0,0,5.6825762,108.45092,28.107601,0,1.2141,0,28.957146,47.724434,0,0,0,0,88.215919,0,36.082764,4.5752702,47.724434,0,0,0,20.767498,88.215919,10.946395,33.326015,46.169998,0.73901421,178.14264,220.80225,0.75199997,4.9302111,-92.071533,-440.83609,-37.259319,-9.0200195,9.0200195,-0.41470999,30.981894,4.2864566,2.0345447,24.246027,0.00077344617,-4.6176448,0.86946785,1.8659675,3.4419363,-0.28679922,22.211483,4.4062719,-92.305466,-438.11563,-35.983742,-8.9145498,8.9145498,-0.41556001,0.87969476,1247.8628,2.765383,4.6197186,-84.736519,-429.38879,-45.08704,-8.9655895,8.9655895,-0.44667,357.29541,210.59204,146.70337,269.23386,88.061546,237.75841,165.6281,63.888664,72.130302,0.58940595,0.41059405,0.75353295,0.24646705,0.66543931,0.4635607,187.37968,0.97673625,0.010220165,2.7658548,1.3580648,0.27961361,167.0625
mol2826,Brc1ccc(cc1)C=1OC(=CC([P+]([O-])(c2ccccc2)c2ccccc2)C=1)c1ccc(Br)cc1,193.5,12,0.41666666,0.71428573,7,3.4129457,9.9419041,3140,59,24,55,80.854668,1.4700849,21,5,0.084745765,24,59,2,5,0.084745765,33,0,22.210415,16.124355,14.244287,9.2081184,0,592.26697,34,0,2,29,0,0,0,0,2,1,0,38,23.545395,19.338287,16.535862,13.198639,0,0.34983629,6.2479277,184,1.405672,1.8792422,-1.8792422,0.050672945,0.36595461,37.006161,114.12371,0,0,0,0,0,98.03923,209.79874,0,0,0,0,18.232893,0.96179199,0.68329918,0.038208015,0.038208015,0.31670085,0,458.96783,326.07086,18.232893,18.232893,151.12987,0,1.878,-1.878,1.878,-1.878,0.050585728,0.36634716,0.96179199,0.68329918,0.038208015,0.038208015,0.31670085,0,458.96783,326.07086,18.232893,18.232893,151.12987,0,0.050585728,0.36634716,25.641273,11.588477,5.7969322,22.254576,10.012798,4.9929399,6.5538402,76.376656,35.891346,14.922798,1,0,0,0,29,15.729136,0,0,0,423.52823,22.995653,0,7.0829,23.146585,0,12.581519,0,6.37115,0,0,369.46075,0,102.91692,14.9631,33.433655,0,0,7.9527812,17.309885,352.86368,0,102.91692,26.299999,0.87616986,477.20074,675.97284,8.46,4.9280515,-237.42058,-2056.2219,52.88488,-8.8006296,8.8006296,-0.64832997,78.208282,4.5183992,-4.4137216,64.195206,0.026834454,-12.38414,0.96629941,7.0861421,0.31942007,1.4153986,68.608932,4.4342113,-238.32515,-2019.0626,87.511253,-8.7739,8.7739,-1.01063,1.3748161,15879.575,5.1779838,3.0988066,-224.26402,-1996.8846,77.827049,-8.4587097,8.4587097,-0.53742999,771.50299,313.20459,443.88989,744.57507,26.927912,588.19824,833.62518,130.68529,245.42696,0.40596682,0.57535732,0.96509683,0.034903187,0.76240569,1.0805211,517.05017,1.2390928,0.25845888,3.341727,2.5751302,1.6988957,477.98438
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mol3111,FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3cccc(C)c3)c2N=C(C)C=1,209,11,0.45454547,0.83333331,6,3.318882,8.8772535,1340,38,11,37,65.776039,1.7777307,13,6,0.15384616,11,39,3,7,0.17948718,25,0,12.834063,8.8867512,6.9695868,4.1487174,0,334.30499,24,0,0,15,0,3,0,6,0,0,0,26,17.482763,10.076985,11.253038,5.5595322,0,0.43739632,5.7004399,130,1.6423879,1.9612988,-1.9612988,0.22148256,0.14451836,32.291866,28.026482,23.937576,29.080677,0,0,9.0455017,76.468605,24.509808,18.842079,45.146946,5.6825762,6.6511192,0,0.92866069,0.59162849,0.041155774,0.071339317,0.40837154,0.030183543,278.30405,177.30113,12.333695,21.379198,122.3821,9.0455017,1.96,-1.959,1.96,-1.959,0.22142857,0.14446145,0.92866069,0.59162849,0.041155774,0.071339317,0.40837154,0.030183543,278.30405,177.30113,12.333695,21.379198,122.3821,9.0455017,0.22142857,0.14446145,18.781065,7.3188691,4.2332363,13.200116,5.0582218,2.8903728,2.7820466,43.33931,21.780691,8.1226273,4,0,0,1,12,33.945694,0,0,17.742489,184.83932,49.179329,0,4.6983199,32.897186,28.955841,0,0,3.185575,50.111546,0,90.972672,0,121.70171,8.50914,0,113.43147,7.7595162,3.185575,12.926083,121.11311,2.7567475,66.652031,80.919998,0.85016602,299.68323,393.22318,3.2997601,1.7014326,-207.85315,-1294.5706,20.16028,-8.6712704,8.6712704,-1.28845,54.626209,11.486633,3.1956959,36.885323,0.033598777,-3.7164075,-0.84999704,3.4298046,1.2446202,3.6408472,33.689625,2.8888135,-207.33981,-1294.1744,-28.99135,-8.9850302,8.9850302,-1.6171,0.59360915,5753.3672,4.1484857,2.4437828,-185.16765,-1251.3163,-24.37278,-8.82619,8.82619,-1.57092,566.25671,303.32123,262.93546,541.26251,24.994169,594.50958,515.09058,40.385754,79.419014,0.53566027,0.4643397,0.95586073,0.044139288,1.0498942,0.9096415,322.80756,1.1670495,0.065877199,3.9600554,1.9591491,1.0164098,286.45312
mol1207,BrC1C(=O)C2C3CCC(C(C)CCC(=O)OCC)C3(C)C(OC(=O)C)CC2C2(C)CCC(OC(=O)C)CC12,125,18,0.5,1,9,3.7401998,10.221196,4378,75,0,83,115.13668,1.3871889,45,16,0.18604651,0,86,4,16,0.18604651,82,0,25.381813,20.560114,15.434451,12.111609,1,597.58698,38,0,1,30,0,0,0,0,7,0,0,41,27.990835,20.869514,17.838314,12.410321,0,0.31455502,6.3575521,208,1.6237073,2.7354245,-2.7354245,0.095838912,0.11532798,221.0775,41.822693,0,8.458519,0,44.125496,0,79.656868,99.867882,0,0,0,54.267685,7.5112681,0.80979389,0.43338531,0.11095598,0.19020608,0.56661469,0.079250097,450.88345,241.30371,61.778954,105.90445,315.48419,44.125496,2.7309999,-2.734,2.7309999,-2.734,0.095935553,0.1152158,0.80979389,0.43338531,0.11095598,0.19020608,0.56661469,0.079250097,450.88345,241.30371,61.778954,105.90445,315.48419,44.125496,0.095935553,0.1152158,30.947056,12.081633,5.7265496,29.912706,11.666838,5.5263085,9.1838598,91.469688,60.064316,14.853987,4,0,0,0,27,54.267685,0,0,0,401.02246,60.095287,0,5.6504002,0,28.924004,145.66615,20.926258,26.464777,0,0,0,150.94725,245.91019,14.5227,128.44853,0,26.464777,17.217625,0,150.94725,49.850262,245.91019,95.970001,0.78954607,556.7879,756.87408,5.9070001,4.5480847,-306.14825,-3142.26,-332.55765,-10.31269,10.31269,-0.11216,135.15063,41.853409,-5.9661641,60.070332,0.037054781,0.15632661,1.0809039,14.903027,0.27814853,17.205902,66.036491,4.4519591,-306.85663,-3086.9775,-242.57742,-10.84506,10.84506,-0.38354999,0.64813805,14073.188,4.8528366,4.2130628,-288.82605,-3111.6953,-326.36505,-10.52461,10.52461,-0.85007,798.77002,554.56818,244.20183,675.94916,122.8209,1514.5258,667.64783,310.36636,846.87793,0.69427764,0.30572233,0.84623748,0.15376253,1.8960723,0.83584487,581.9223,1.082953,0.20390217,4.0638256,2.0652428,1.835042,551.8125
mol2840,O=C(OC1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C)c1ccccc1,194,15,0.46666667,0.875,8,3.5548208,9.408886,2194,57,6,65,78.370285,1.2056967,36,6,0.086956523,6,69,1,6,0.086956523,62,0,17.978523,16.714813,11.857293,10.955144,0,396.57098,29,0,0,26,0,0,0,0,3,0,0,33,20.225405,17.518297,13.915487,11.94429,0,0.39679351,6.044394,168,1.2925189,1.8729579,-1.8729579,0.15701438,0.20917535,121.63935,39.667561,0,0,10.324173,14.708499,0,102.82162,74.260063,0,0,0,13.566921,10.271297,0.87380326,0.51882499,0.061556187,0.12619676,0.48117498,0.064640567,338.38861,200.91991,23.838217,48.870888,186.33958,25.032671,1.878,-1.873,1.878,-1.873,0.15654951,0.20928991,0.87380326,0.51882499,0.061556187,0.12619676,0.48117498,0.064640567,338.38861,200.91991,23.838217,48.870888,186.33958,25.032671,0.15654951,0.20928991,20.877869,7.8477507,3.4565377,18.579655,6.9535198,3.0528657,4.4549656,72.170547,42.22945,11.48916,2,0,0,1,25,13.566921,0,0,0,308.09555,17.212255,13.566921,5.6156001,25.385227,7.7454643,23.937187,0,44.690975,0,0,88.215919,169.81564,66.652031,11.33793,34.862103,25.385227,17.643185,16.122873,0,258.03159,7.7454643,66.652031,46.529999,0.68112242,387.25949,582.23163,6.4850001,3.3715644,-207.64204,-1901.613,-157.21336,-9.9763498,9.9763498,-0.32277,111.74583,22.198479,-0.26121667,59.731594,0.0046582008,-3.0416291,0.90397817,10.69551,0.23139933,18.211615,59.992809,3.1266956,-208.19527,-1875.7095,-94.74025,-9.66819,9.66819,-0.40015,0.50846022,8467.2109,4.6207209,3.1549454,-195.93822,-1877.0438,-139.67339,-10.01576,10.01576,-0.38012999,646.39349,460.00769,186.38579,582.72021,63.673244,863.89441,349.10059,273.62189,514.79382,0.71165276,0.28834727,0.90149462,0.098505393,1.3364838,0.54007441,426.87634,0.96214956,0.12018088,4.2330809,1.4954954,1.467487,412.17188
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mol2205,S=C1SC(=Cc2ccccc2O)C(=O)N1CN1CCCCC1,166,12,0.5,1,6,3.3245561,8.6135044,1107,32,6,40,67.818474,1.6954619,18,4,0.095238097,6,42,3,5,0.11904762,33,0,13.828771,9.6293917,8.6316738,4.6547008,0,334.46399,22,0,0,16,0,0,0,2,2,0,2,24,15.526733,10.664926,10.647867,5.7996597,0,0.46637034,5.5849624,114,1.5371445,1.6558453,-1.6558453,0.16081207,0.21695541,81.898727,60.184158,31.384512,0,10.324173,12.949531,0,41.912434,65.226646,0,0,0,13.566921,7.7675405,0.86283469,0.3950423,0.06560117,0.13716531,0.6049577,0.07156413,280.60648,128.47354,21.334461,44.608166,196.7411,23.273705,1.656,-1.655,1.656,-1.655,0.16062802,0.21691842,0.86283469,0.3950423,0.06560117,0.13716531,0.6049577,0.07156413,280.60648,128.47354,21.334461,44.608166,196.7411,23.273705,0.16062802,0.21691842,16.84375,7.7134986,4.1103301,15.416777,7.0288429,3.7334998,4.92555,49.766273,28.015726,9.2288008,4,0,0,1,14,44.951431,0,0,0,218.01125,32.059727,13.566921,2.5808001,25.385227,11.507411,23.862217,54.889908,3.185575,1.5507339,0,70.572739,74.248398,82.654999,9.3411798,23.862217,31.633854,0,9.9797373,0,127.17796,77.791878,77.411568,75.870003,0.79273582,325.21463,421.91107,3.217,2.8302064,-162.12288,-1132.6456,-0.60303003,-8.7609596,8.7609596,-1.15391,39.685051,9.7593946,0.25844029,36.456097,0.078006394,-2.5280542,0.44832015,3.1886313,0.28611177,-10.245397,36.197655,3.3388839,-165.48326,-1129.5936,-22.35305,-9.1714602,9.1714602,-0.91877002,0.65939885,5096.353,3.9035079,3.3155847,-149.86189,-1104.9412,-2.9987299,-9.0362301,9.0362301,-1.64656,568.81592,391.27005,169.77937,492.38501,76.430893,647.94318,280.98486,221.49068,366.95834,0.68786764,0.2984786,0.86563158,0.13436842,1.1391088,0.49398208,344.03397,1.087522,0.070132211,4.1524858,1.4845262,1.0996815,307.54688
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mol2340,Clc1c(Cl)c(Cl)c2C(=O)c3cc(ccc3C(=O)c2c1Cl)C(OC(=O)C)OC(=O)C,172,12,0.5,1,6,3.3954217,9.4457083,2098,56,12,39,68.69101,1.7613078,10,7,0.17073171,12,41,4,7,0.17073171,25,0,17.794464,10.809402,9.4906454,5.5267091,1,476.095,29,0,0,19,4,0,0,0,6,0,0,31,21.618437,12.204225,13.539489,7.2876935,0,0.3796615,5.9541965,156,1.820977,2.1323168,-2.1323168,0.12265415,0.13438986,69.713287,39.55761,0,16.917038,11.154908,29.416998,0,24.509808,130.58269,0,0,0,59.275196,0,0.73802179,0.56245661,0.15552588,0.26197818,0.43754342,0.10645231,281.28043,214.36769,59.275196,99.847099,166.75984,40.571907,2.1329999,-2.131,2.1329999,-2.131,0.12283169,0.13467856,0.73802179,0.56245661,0.15552588,0.26197818,0.43754342,0.10645231,281.28043,214.36769,59.275196,99.847099,166.75984,40.571907,0.12283169,0.13467856,23.658689,9.2403803,4.48,21.388866,8.322526,4.0238538,6.1382551,53.639931,20.27607,10.789379,4,0,0,0,19,54.267685,0,0,0,268.40036,51.341549,0,5.4011002,0,26.86615,69.724205,0,63.652306,0,0,66.931976,8.5265026,223.24661,10.7533,117.44864,0,0,24.454376,14.002426,52.929554,26.86615,223.24661,86.739998,0.97001141,381.12753,490.81378,5.5190001,2.4105704,-259.6091,-1745.8192,-180.09619,-9.9842396,9.9842396,-1.77722,78.557823,10.076363,-6.1606889,56.543499,0.086438097,-2.2472503,2.8131752,5.6954751,0.456467,3.34287,62.704189,3.0396838,-256.72275,-1721.2111,-184.73466,-10.30162,10.30162,-1.89975,0.38677171,10506.27,4.6976156,1.7448406,-235.61432,-1712.2896,-197.37656,-9.4064302,9.4064302,-1.66344,652.47614,309.03574,343.44043,546.88135,105.59477,659.17322,731.87152,34.404694,72.698334,0.47363529,0.52636468,0.83816302,0.16183698,1.010264,1.1216832,399.63318,1.3245558,0.099892363,4.0966425,1.6365515,1.2947748,359.4375
mol1445,O=C1OC(O)c2cc(OC)ccc21,136.5,7,0.42857143,0.75,4,2.4878464,7.1042652,229,19,6,21,31.709341,1.5099686,8,3,0.13636364,6,22,1,3,0.13636364,15,0,6.9813595,5.309401,3.7912309,2.2767091,0,180.159,13,0,0,9,0,0,0,0,4,0,0,14,9.4222851,6.0080719,6.2195454,3.1329932,0,0.64772749,4.8073549,68,2.0423574,1.3467246,-1.3467246,0.22032686,0.26947653,27.206198,40.524761,0,11.154908,10.324173,14.708499,0,36.764713,0,0,0,0,16.070677,10.271297,0.69241387,0.37782729,0.15771255,0.30758613,0.62217271,0.1498736,115.65058,63.106686,26.341974,51.374645,103.91854,25.032671,1.348,-1.347,1.348,-1.347,0.22032641,0.26948774,0.69241387,0.37782729,0.15771255,0.30758613,0.62217271,0.1498736,115.65058,63.106686,26.341974,51.374645,103.91854,25.032671,0.22032641,0.26948774,9.5510206,3.6300001,1.6460905,7.2521281,2.6864948,1.1918589,1.4986773,24.382343,13.535656,4.4792223,2,0,0,1,7,13.566921,0,0,0,102.20949,28.17453,13.566921,0.95200002,36.385113,7.7454643,10.999887,0,30.233366,35.383869,0,52.929554,8.5265026,5.2434282,4.3480301,34.862103,36.385113,0,20.141081,0,52.929554,7.7454643,35.383869,55.759998,0.82157379,167.02522,219.28522,1.1619999,5.7482347,-110.30723,-533.35504,-131.60339,-9.78617,9.78617,-0.74997997,34.401127,16.328039,-1.9466747,18.187506,0.00090006244,-5.174963,0.15823254,1.6389499,0.12830418,-1.9125004,20.13418,5.8235087,-110.68299,-531.59613,-140.39812,-9.6237402,9.6237402,-0.88427001,0.79678619,1242.884,2.62656,5.646348,-102.51202,-522.85736,-135.26863,-9.8174801,9.8174801,-0.78316998,351.04996,223.9752,127.07476,224.23969,126.81026,301.91858,171.16971,96.900436,130.74887,0.63801515,0.36198482,0.63876861,0.36123139,0.86004442,0.48759356,185.31149,1.1327415,0.04878509,2.4900866,1.4124928,0.54999411,159.04688
mol3232,O=C(Oc1ccc2cc(OC(=O)C)ccc2c1)C,215,11,0.45454547,0.83333331,6,3.2011561,8.00278,659,24,10,30,42.884197,1.4294733,12,6,0.19354838,11,31,2,6,0.19354838,18,0,10.097095,8.4641018,5.4508128,4.2260675,1,244.24599,18,0,0,14,0,0,0,0,4,0,0,19,13.120955,9.7067423,8.5417137,5.7540202,0,0.52150291,5.2479277,90,1.8098612,1.3267815,-1.3267815,0.1989747,0.20946154,63.087669,42.509354,0,0,0,29.416998,0,53.436695,24.509808,0,0,0,32.141354,0,0.74884588,0.44915143,0.13113467,0.25115415,0.5508486,0.12001947,183.54353,110.08786,32.141354,61.558353,135.01402,29.416998,1.326,-1.324,1.326,-1.324,0.19909503,0.20996979,0.74884588,0.44915143,0.13113467,0.25115415,0.5508486,0.12001947,183.54353,110.08786,32.141354,61.558353,135.01402,29.416998,0.19909503,0.20996979,14.409972,6.43787,4.2666669,10.168867,4.4408741,2.89379,2.5088143,35.849518,18.866484,6.7157359,2,0,0,0,10,27.133842,0,0,0,158.08495,51.341549,0,2.6903999,21.999775,15.490929,47.724434,0,0,0,0,111.00504,0,77.138885,6.6566,47.724434,21.999775,0,10.486856,5.1459289,105.85911,15.490929,66.652031,52.599998,0.75785881,245.10188,322.2843,3.0680001,6.2021527,-140.4332,-804.04321,-108.62092,-9.0637197,9.0637197,-0.80958003,56.520035,13.448153,-5.0867004,31.041887,0.043100715,-0.21895634,-0.20485401,4.1062202,0.074127212,8.0855274,36.12859,5.6764064,-140.83365,-795.57043,-119.06896,-8.9413404,8.9413404,-0.87449002,0.92238486,3285.0044,3.667366,5.8878565,-130.86879,-790.18323,-121.25312,-9.1296101,9.1296101,-0.86027998,467.46048,294.89615,172.56435,357.91425,109.54623,391.03229,228.47519,122.33179,162.55708,0.63084722,0.36915281,0.76565671,0.23434329,0.83650339,0.4887583,262.7258,1.0507323,0.046426516,3.6542716,1.3094332,0.78737903,232.45312
mol755,O=C(C)C(=CNc1ccc(C)cc1)Cc1ccccc1,103,12,0.5,1,6,3.3274839,8.3310776,914,25,12,39,50.361412,1.2913183,19,7,0.175,12,40,2,8,0.2,26,0,11.888858,10.98061,6.7206321,5.9778328,0,265.35599,20,0,0,18,0,0,0,1,1,0,0,21,14.372033,12.664926,9.6478672,8.1622686,0,0.48464775,5.3923173,96,1.7173203,1.2051505,-1.2051505,0.13061538,0.24282974,51.732491,42.653858,8.6190128,8.458519,0,0,0,80.959618,87.992867,0,0,0,13.703812,0,0.95340747,0.62102604,0.04659256,0.04659256,0.37897393,0,280.41638,182.6563,13.703812,13.703812,111.46388,0,1.205,-1.2029999,1.205,-1.2029999,0.13029046,0.24355777,0.95340747,0.62102604,0.04659256,0.04659256,0.37897393,0,280.41638,182.6563,13.703812,13.703812,111.46388,0,0.13029046,0.24355777,16.371881,8.4444447,5.7315297,11.552443,5.8390999,3.9046359,3.3727932,46.251068,22.388933,8.3814316,1,0,0,1,16,13.566921,0,0,5.6825762,243.82697,15.158071,0,4.1224899,0,23.698362,23.862217,0,6.37115,22.05398,0,176.00302,0,69.408775,8.37117,23.862217,0,0,9.5567245,20.767498,194.87141,5.6876111,66.652031,29.1,0.66011727,294.12018,401.98312,3.55,3.6196103,-134.11328,-899.4165,18.142441,-8.2859297,8.2859297,-0.079510003,56.261253,7.2004218,-0.77126473,38.23785,0.061431523,-2.456732,0.34332606,3.5694082,0.21311678,6.8488188,39.009113,2.4957118,-134.36076,-891.69812,23.544849,-8.5203304,8.5203304,-0.17025,0.54868907,4286.2495,4.0190582,3.4323795,-124.92373,-884.46191,10.77624,-8.3469801,8.3469801,-0.15358999,544.11267,315.85312,228.25952,515.24243,28.870216,380.60303,274.59622,87.593605,106.00681,0.58049214,0.41950783,0.94694072,0.053059261,0.69949305,0.50466794,320.23779,0.92771679,0.064169526,3.9672911,1.6317142,1.0049825,286.03125
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mol3781,O=C1OC(=O)C=2Cc3cc4CCc4cc3CC=21,254,8,0.375,0.60000002,5,2.7699323,7.8845592,470,28,6,27,37.104824,1.3742528,10,0,0,6,30,3,0,0,21,0,9.2078724,7.9831276,5.8425174,5.026021,1,226.23099,17,0,0,14,0,0,0,0,3,0,0,20,11.568549,8.8614426,8.2203465,6.2491498,0,0.58005506,5.321928,102,1.5382763,1.0764053,-1.0764053,0.27678904,0.24068201,55.942795,8.5307722,0,0,0,29.416998,0,26.236786,24.509808,0,0,2.503756,27.133842,0,0.66114086,0.46124977,0.17006248,0.33885914,0.53875023,0.16879667,115.22016,80.384193,29.637598,59.054596,93.890564,29.416998,1.076,-1.077,1.076,-1.077,0.27695167,0.24048282,0.66114086,0.46124977,0.17006248,0.33885914,0.53875023,0.16879667,115.22016,80.384193,29.637598,59.054596,93.890564,29.416998,0.27695167,0.24048282,10.88,3.7460978,1.5486419,7.9184484,2.6671286,1.083344,1.2423248,33.713928,14.76407,6.1084094,2,0,0,0,12,27.133842,0,0,0,108.1022,31.920755,0,1.26368,0,15.490929,58.724319,0,12.7423,81.844772,0,35.286369,0,0,5.9383001,58.724319,0,0,19.113449,0,110.75999,15.490929,0,43.369999,0.78082722,174.27475,289.73245,2.1900001,6.0902643,-125.27626,-714.3786,-27.114281,-9.4290304,9.4290304,-1.46355,29.466228,11.366314,-3.1578465,19.794729,0.0001311048,-6.2577825,-1.2001452,3.8092077,0.080305442,-4.3040061,22.952576,5.5437999,-125.59691,-712.23462,-59.436069,-9.5924397,9.5924397,-1.4999599,0.79688954,2304.2139,3.1914301,5.5099673,-116.749,-700.49512,-51.595772,-9.47859,9.47859,-1.39241,422.96542,254.11142,168.854,290.13629,132.82913,273.42389,181.85576,85.257408,91.568115,0.60078532,0.39921468,0.68595743,0.31404254,0.64644498,0.4299542,225.6514,1.0556127,0.027063567,2.9361603,1.5238159,0.48302799,214.3125
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mol1712,O=C1CCC2(C)C=3CCC4(C)C(=O)CCC4C=3CCC2C1,147.5,10,0.5,1,5,2.9431849,8.50912,802,44,0,47,56.14362,1.1945451,26,2,0.039999999,0,50,3,2,0.039999999,47,0,13.335158,12.518661,8.7238922,8.3156443,0,286.41498,21,0,0,19,0,0,0,0,2,0,0,24,14.828063,12.828063,9.9491606,8.7944603,0,0.49641782,5.5849624,126,1.6264819,1.0897144,-1.0897144,0.12827505,0.27291584,137.00398,0,16.917038,0,0,0,0,52.207878,41.912434,0,0,0,27.133842,0,0.90139431,0.44064352,0.098605707,0.098605707,0.55935645,0,248.04134,121.25416,27.133842,27.133842,153.92102,0,1.091,-1.09,1.091,-1.09,0.12832265,0.27247706,0.90139431,0.44064352,0.098605707,0.098605707,0.55935645,0,248.04134,121.25416,27.133842,27.133842,153.92102,0,0.12832265,0.27247706,14.583333,4.7468772,1.9262782,12.809166,4.1408291,1.6715046,2.5257411,52.380619,30.339382,8.278327,2,0,0,0,17,27.133842,0,0,0,209.92751,16.917038,0,4.2315001,0,11.375222,47.724434,0,8.8215923,6.37115,0,0,169.81564,66.652031,8.1787004,47.724434,0,8.8215923,6.37115,0,169.81564,11.375222,66.652031,34.139999,0.68369514,275.17517,418.92206,1.6440001,1.909474,-148.87425,-1177.6758,-101.91606,-9.4143,9.4143,0.78491998,50.386028,10.603862,-1.4392368,34.116108,0.11391491,-7.0204959,0.037797686,7.3951626,0.018728249,-1.8808186,35.555347,1.5964376,-149.28894,-1160.6985,-73.259857,-9.8340998,9.8340998,0.31847,0.38801643,3398.8552,3.4448352,1.7688694,-140.55128,-1160.6614,-104.54951,-9.5788603,9.5788603,0.65903997,491.64322,371.58707,120.05614,424.3317,67.311539,405.40152,130.86119,251.53094,274.54031,0.75580639,0.24419363,0.86308867,0.13691136,0.82458478,0.26617107,315.17761,0.96162838,0.16720398,2.9131572,1.5895957,1.1912069,297.84375
mol3901,Clc1c(Cl)c(Cl)c2C(=O)c3c([N+](=O)[O-])c(ccc3C(=O)c2c1Cl)C=O,266.5,10,0.5,1,5,2.9974287,9.0499058,1254,54,12,28,51.63805,1.8442161,3,2,0.06666667,12,30,4,2,0.06666667,14,0,14.75608,7.7320509,7.9498515,4.4493589,1,419.00299,25,0,0,15,4,0,0,1,5,0,0,27,18.626873,9.0495234,11.71732,6.0580783,0,0.42433795,5.7548876,138,2.0024366,1.8017589,-1.8017589,0.16244842,0.1639896,2.2085397,37.263412,6.4739256,26.963404,8.458519,6.6995511,0,24.509808,118.32779,0,0,0,74.631813,0,0.70612413,0.71176183,0.24426459,0.29387587,0.28823814,0.049611285,215.74687,217.46941,74.631813,89.789879,88.067352,15.158071,1.803,-1.799,1.803,-1.799,0.16250694,0.16397999,0.70612413,0.71176183,0.24426459,0.29387587,0.28823814,0.049611285,215.74687,217.46941,74.631813,89.789879,88.067352,15.158071,0.16250694,0.16397999,19.753086,7.197279,2.9266818,17.468399,6.3306332,2.5639057,4.4234409,42.230377,9.0896206,8.9799976,3,0,0,0,17,40.700764,0,0,0,205.15297,57.547638,0,4.9015002,0,18.460838,20.14522,50.935009,87.514526,0,0,49.288795,0,159.35132,9.3190899,78.672264,0,50.935009,15.927875,16.759174,35.286369,11.375222,176.73979,97.029999,1.0621182,305.53674,394.49753,5.1799998,4.0460954,-228.0985,-1388.5682,-27.39646,-10.27827,10.27827,-2.2996299,86.844345,10.35292,-6.8463659,53.549091,0.36540651,-7.1614785,3.5999186,4.5104842,0.50639433,14.466525,60.395458,5.908082,-225.04233,-1376.66,-28.34063,-10.73789,10.73789,-2.26916,0.89363116,6193.3496,3.8446271,4.3745475,-204.5092,-1358.0948,-58.95842,-9.6511297,9.6511297,-2.1704099,520.75812,139.60995,381.14813,376.92352,143.83458,251.71675,685.68549,241.53816,433.96872,0.26808986,0.73191017,0.72379774,0.27620229,0.48336601,1.3167063,318.10034,1.4249531,0.023604324,3.1442564,1.8050805,0.48307407,294.04688
mol700,c1c2CCc2cc2CCc12,100.5,5,0.40000001,0.66666669,3,2.1166077,6.3253636,107,11,6,20,20,1,10,0,0,6,22,0,0,0,16,0,5.9831276,5.9831276,4.0689139,4.0689139,0,130.19,10,0,0,10,0,0,0,0,0,0,0,12,6.5520415,6.5520415,4.932653,4.932653,0,0.79504025,4.5849624,60,1.7709616,0.37775254,-0.37775254,0.16496664,0.14520882,34.123089,8.5307722,0,0,0,0,0,43.639412,24.509808,0,0,0,0,0,1,0.61504805,0,0,0.38495195,0,110.80308,68.149216,0,0,42.653858,0,0.38,-0.37799999,0.38,-0.37799999,0.1631579,0.14550264,1,0.61504805,0,0,0.38495195,0,110.80308,68.149216,0,0,42.653858,0,0.1631579,0.14550264,5.625,1.7777778,0.66272187,4.3262544,1.3225168,0.47964296,0.5721544,24.267929,10.93207,4.1382823,0,0,0,0,10,0,0,0,0,103.68513,0,0,1.88368,0,0,0,0,12.7423,75.473625,0,35.286369,0,0,4.1258001,0,0,0,12.7423,0,110.75999,0,0,0,0.65489739,110.80308,198.79449,2.9956,0.014866069,-61.358067,-312.48367,89.129868,-8.8094501,8.8094501,0.41902,34.670712,13.467784,-0.41181174,16.013201,3.0535771e-06,-0.23405993,-1.1251947,1.3592539,0.0015800116,4.9556651,16.425013,0.0070710676,-61.507858,-312.23935,54.36237,-8.9590397,8.9590397,0.10712,5.340666e-05,614.06018,2.1717842,0.0078102495,-57.961105,-306.03821,71.74572,-8.9540396,8.9540396,0.31454,335.3009,214.92101,120.3799,335.3009,0,81.669983,45.503601,94.5411,36.166378,0.64097947,0.3590205,1,0,0.24357221,0.13570975,163.4481,0.8548435,0.056619901,2.3572626,1.2888118,0.56090915,152.29688
mol746,[nH0]1cc2ccccc2cc1c1ccccc1,102.5,9,0.44444445,0.80000001,5,2.8903635,7.685051,436,23,16,27,31.724855,1.1749947,11,1,0.034482758,17,29,0,1,0.034482758,12,0,8.7980661,8.350853,5.335865,4.8540592,0,205.25999,16,0,0,15,0,0,0,1,0,0,0,18,10.794683,10.087576,7.932653,7.0244045,0,0.58587331,5.1699252,84,1.582171,0.81465989,-0.81465989,0.10259097,0.31222263,21.162994,53.618797,0,0,0,0,0,14.463444,110.29414,0,0,0,5.6825762,0,0.97231007,0.63560528,0.027689904,0.027689904,0.36439472,0,199.53937,130.44016,5.6825762,5.6825762,74.781792,0,0.81400001,-0.815,0.81400001,-0.815,0.1031941,0.31165645,0.97231007,0.63560528,0.027689904,0.027689904,0.36439472,0,199.53937,130.44016,5.6825762,5.6825762,74.781792,0,0.1031941,0.31165645,11.111111,5.1041665,2.4882812,7.1068339,3.1559219,1.499553,1.4017884,34.834724,13.345277,6.6742997,1,0,0,0,14,5.6825762,0,0,0,185.01007,6.6995511,0,3.9017999,0,16.78553,0,0,0,0,0,204.73445,0,0,6.7178998,0,16.78553,0,0,11.088251,193.64619,0,0,12.89,0.66906685,205.22195,306.78549,3.8529999,1.7658656,-98.759964,-584.09808,79.538307,-8.6330795,8.6330795,-0.71111,52.269333,1.9191542,0.6891222,44.84761,0.00030758153,-1.2337794,-0.10397815,5.5710111,0.71931744,0.03522826,44.158485,1.7643902,-98.817162,-581.72919,73.079391,-8.5080996,8.5080996,-0.74918002,0.26940888,2167.0059,3.2492108,1.8069037,-91.394714,-571.73004,72.866379,-8.7804003,8.7804003,-0.83345997,426.37457,231.26675,183.76945,419.97098,6.4035974,188.25113,149.77211,47.497292,38.479027,0.54240274,0.43100473,0.9849813,0.015018713,0.44151586,0.35126886,233.8772,0.93029106,0.0002015817,3.3916278,1.5388073,0.048154153,220.64062
mol3833,S=C1N=C(C)C(=NN=C2=CC=CC(C)=C2C)C(C)=C1C#N,259.5,10,0.5,1,5,3.175421,8.4905071,950,35,0,36,55.513943,1.5420539,15,6,0.16216215,0,37,8,8,0.21621622,28,1,13.24565,10.232051,6.9244232,4.9940171,0,295.38998,21,0,0,16,0,0,0,4,0,0,1,22,15.568549,11.447229,9.9515963,6.5341458,0,0.46827638,5.4594316,106,1.926903,1.0309417,-1.0309417,0.11358529,0.25350854,62.068783,21.704248,58.383568,0,0,0,0,98.362244,24.509808,18.842079,17.742489,0,5.6825762,0,0.98150778,0.53739488,0.018492203,0.018492203,0.46260509,0,301.61322,165.13919,5.6825762,5.6825762,142.1566,0,1.03,-1.031,1.03,-1.031,0.11359223,0.25315228,0.98150778,0.53739488,0.018492203,0.018492203,0.46260509,0,301.61322,165.13919,5.6825762,5.6825762,142.1566,0,0.11359223,0.25315228,17.355371,7.5130072,3.8548484,12.573779,5.3477464,2.7067249,3.2019706,45.461895,20.838104,8.6383591,5,0,0,0,12,73.651657,0,0,0,194.19295,28.774267,0,3.3816841,0,7.7583704,0,47.661102,0,62.853844,0,52.929554,0,178.49609,9.0974998,0,81.170898,0,29.344046,0,52.929554,7.7583704,178.49609,92.959999,0.73956054,307.29581,399.41287,2.427,7.5918183,-141.91124,-963.48352,178.466,-8.7593403,8.9383602,-6.06811,71.630592,14.977925,-0.37221694,43.552029,0.1783312,-3.9211485,0.35481521,4.9817438,0.13903973,7.5857477,43.924248,5.8380828,-143.59195,-962.46613,149.88235,-9.5314198,9.0808496,-6.0183601,0.4133434,4265.9805,3.8002446,7.7732682,-128.23779,-938.09552,170.23145,-9.1917,9.4840002,-6.4414902,527.52167,333.6308,193.89084,516.55554,10.966091,343.63974,199.90146,139.73996,143.73827,0.63244951,0.36755049,0.97921205,0.020787945,0.65142298,0.37894458,323.87222,1.0206759,0.057193048,3.3221867,1.9180486,0.79450321,289.40625
mol676,Brc1cc(Br)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)c(Br)c1,99,12,0.5,1,6,3.3822477,9.1142035,1649,44,11,34,70.651215,2.0779769,8,5,0.1388889,11,36,3,6,0.16666667,22,0,17.571245,7.7320509,9.2488613,3.4820509,0,556.966,26,0,3,14,0,3,0,6,0,0,0,28,19.223249,8.8174725,12.074406,4.6488485,0,0.41210872,5.8073549,142,1.672129,1.8960074,-1.8960074,0.2291096,0.14949504,26.252333,12.796158,30.637129,29.080677,0,0,9.0455017,142.76208,43.624847,18.842079,45.146946,5.6825762,6.6511192,0,0.94229972,0.70902681,0.033287399,0.057700295,0.29097316,0.024412896,349.14227,262.70966,12.333695,21.379198,107.8118,9.0455017,1.8940001,-1.8940001,1.8940001,-1.8940001,0.22914466,0.14941922,0.94229972,0.70902681,0.033287399,0.057700295,0.29097316,0.024412896,349.14227,262.70966,12.333695,21.379198,107.8118,9.0455017,0.22914466,0.14941922,20.727041,7.7879934,4.3795042,20.123489,7.5519834,4.2430825,5.8450866,47.395344,20.184656,9.8076506,4,0,0,1,14,33.945694,0,0,17.742489,259.23651,49.179329,0,6.8972998,32.897186,28.955841,0,0,0,50.111546,0,64.851616,0,226.23798,10.56264,0,113.43147,7.7595162,0,22.091396,85.826744,2.7567475,171.18829,80.919998,1.2220688,370.52145,455.75665,5.4287601,1.9994972,-245.2672,-1494.9076,46.127201,-8.9702597,8.9702597,-1.44911,56.775154,11.065864,3.6665404,37.228249,0.029804148,-2.3373899,-0.4909015,3.6270344,1.1000007,5.3151031,33.561707,2.6265526,-243.93307,-1496.3704,-5.5675902,-9.3128204,9.3128204,-1.67162,0.56391972,11580.893,4.5599146,2.182667,-222.64084,-1453.4202,13.45666,-8.9391603,8.9391603,-1.64227,628.56201,197.41542,431.14661,607.99896,20.56307,373.90482,816.59167,233.73117,442.68683,0.3140747,0.6859253,0.96728551,0.032714467,0.59485745,1.2991425,383.94342,1.6100191,0.049784869,3.8160102,1.9925665,0.85144812,345.9375
mol4135,O=[N+]([O-])c1cccc(NN=C(C#N)C=2=Nc3ccccc3N=2)c1,307,12,0.5,1,6,3.4339783,8.7349777,1305,33,6,32,55.35754,1.7299231,9,5,0.14705883,6,34,6,6,0.17647059,21,1,11.671367,8.1188021,6.5527201,4.1487174,0,305.27701,23,0,0,15,0,0,0,6,2,0,0,25,16.233841,9.828063,11.169035,6.0244045,0,0.45137304,5.643856,118,1.46517,1.8377724,-1.8377724,0.1483687,0.14056641,31.209358,51.550224,20.299505,15.318564,0,17.890114,0,36.764713,36.764713,0,31.038883,11.365152,33.931049,0,0.77917099,0.52375954,0.15830511,0.22082904,0.47624046,0.062523931,222.94597,149.8645,45.2962,63.186314,136.26776,17.890114,1.724,-1.723,1.724,-1.723,0.15835267,0.14973883,0.83458644,0.52375954,0.11858518,0.16541353,0.47624046,0.046828352,238.80212,149.8645,33.931049,47.330151,136.26776,13.399102,0.15835267,0.14973883,17.811199,8.3927336,4.5454545,11.285043,5.1955314,2.7644315,2.5492084,40.605137,15.054863,8.0531006,4,0,0,1,11,38.528683,0,0,9.4210396,161.98605,67.428802,0,2.3973739,0,33.244087,0,102.14925,0,50.234066,0,141.14548,0,5.513495,8.6160097,7.0856161,81.293419,54.488148,16.601746,23.401724,141.14548,8.2702427,0,118.72,0.814246,286.13226,374.91986,1.773,5.08885,-169.88109,-1031.1606,229.34212,-9.2989302,8.7472601,-5.9631,157.84671,47.132874,1.1959817,38.383144,2.1955569,-6.068511,-3.8412092,47.277538,82.453041,26.698812,37.18716,6.8516355,-170.13138,-1030.595,196.54808,-9.4851904,9.1529598,-6.1917601,1.5237705,6283.1011,4.5366993,8.6490965,-150.40001,-998.53766,189.4604,-9.2233,9.4398003,-6.4035802,542.1084,267.95963,274.1488,447.16043,94.947975,461.96237,472.35837,6.1891747,10.395988,0.49429157,0.50570846,0.82485425,0.17514573,0.85215867,0.87133563,304.04465,1.1047627,0.00077165087,4.438899,1.6675299,0.12330642,276.32812
mol1402,S=C(Nc1ccccc1)C(=S)Nc1ccccc1,134.5,11,0.45454547,0.83333331,6,3.2255883,8.0140867,683,22,12,30,46.884197,1.5628066,12,5,0.16129032,12,31,2,5,0.16129032,17,0,11.222993,7.7735028,6.2961121,4.0713673,0,272.396,18,0,0,14,0,0,0,2,0,0,2,19,12.794683,9.3804693,8.7540197,5.9663267,0,0.52150291,5.2479277,86,1.6864164,1.1459482,-1.1459482,0.11578578,0.23428099,13.399102,42.653858,80.00705,0,0,0,0,66.370842,73.529427,0,0,0,0.27378201,0,0.99900889,0.50744665,0.00099112326,0.00099112326,0.49255335,0,275.96027,140.17404,0.27378201,0.27378201,136.06001,0,1.146,-1.146,1.146,-1.146,0.11605585,0.23385689,0.99900889,0.50744665,0.00099112326,0.00099112326,0.49255335,0,275.96027,140.17404,0.27378201,0.27378201,136.06001,0,0.11605585,0.23385689,14.409972,7.5555553,4.8979592,11.791423,6.1042719,3.9199386,3.9987807,40.641518,16.718485,8.1065388,2,0,0,2,10,62.769024,0,0,11.365152,158.08495,30.750328,0,3.4094,0,37.4482,0,0,0,0,0,176.43184,0,95.897552,8.5327396,0,0,0,0,41.534996,176.43184,1.4266977,90.384056,88.239998,0.76864779,276.23407,354.38339,2.23,4.5620122,-119.60274,-733.79651,109.82754,-8.5960903,8.5960903,-1.13284,68.753807,17.594709,-0.54326439,44.147415,0.17037362,0.24702111,1.1818668,3.1236775,0.42853156,2.5357656,44.690678,4.1725893,-122.65372,-733.70801,115.02446,-8.8686199,8.8686199,-0.97069001,0.10518269,3825.1804,3.7473617,5.7704921,-110.02776,-712.08868,123.209,-8.8094902,8.8094902,-1.7182,513.95526,326.34805,187.60724,512.11151,1.8437406,373.99487,214.99789,138.74081,158.99696,0.63497365,0.36502638,0.99641263,0.0035873561,0.72767979,0.41832024,290.81921,1.0498852,0.07703355,4.0374618,1.1262311,1.1205941,259.45312
mol181,O=C(Oc1ccccc1)C1=CC2(C)CCC1C2(C)C,63.5,9,0.44444445,0.80000001,5,3.0114975,8.1903753,688,31,6,39,48.205257,1.2360322,20,6,0.14634146,6,41,2,6,0.14634146,33,0,11.772162,10.955666,6.939558,6.3271856,0,256.345,19,0,0,17,0,0,0,0,2,0,0,21,13.673362,11.966255,8.9392881,7.5454416,0,0.51875818,5.3923173,108,1.6442233,1.1356437,-1.1356437,0.25954521,0.24143706,61.923943,34.050835,0,0,0,14.708499,0,41.912434,105.26265,0,0,0,16.070677,0,0.88763815,0.59594178,0.058667298,0.11236186,0.40405822,0.053694561,243.14986,163.24576,16.070677,30.779177,110.68328,14.708499,1.138,-1.135,1.138,-1.135,0.25922671,0.24140969,0.88763815,0.59594178,0.058667298,0.11236186,0.40405822,0.053694561,243.14986,163.24576,16.070677,30.779177,110.68328,14.708499,0.25922671,0.24140969,13.959184,4.7768593,2.1776938,11.114812,3.7517219,1.6921048,2.19472,44.859859,24.73814,7.558238,1,0,0,0,15,13.566921,0,0,0,219.11038,25.670774,0,3.9744999,10.999887,7.7454643,23.862217,0,4.4107962,3.185575,0,105.85911,37.736813,105.22147,7.4772,23.862217,10.999887,4.4107962,8.4290028,0,143.59592,7.7454643,99.978043,26.299999,0.68224537,273.92905,375.73724,3.9000001,6.3461332,-133.97163,-920.33936,19.77087,-6.9896498,6.9896498,-2.05022,318.15182,201.30338,-1.0280317,69.03643,0.86459559,-2.8352275,2.4481852,32.033325,0.072167829,12.701795,70.017288,1.7842472,-134.43275,-921.93622,-32.277382,-9.2945004,9.2945004,0.06577,0.22038129,2890.481,3.3579378,2.1558731,-126.14065,-918.18103,-34.409161,-9.4895201,9.4895201,0.18088999,500.21014,320.37738,179.83278,471.43851,28.771643,364.58945,204.1102,140.5446,160.47926,0.64048558,0.35951445,0.94248086,0.057519108,0.72887254,0.4080489,293.17566,0.95539713,0.12306015,3.2787709,1.5735229,1.1501905,268.3125
mol3967,O=C1N(Cc2ccccc2)C(C)=CC=2OC(N)=C(C#N)C(c3ccccc3)C1=2,276,12,0.5,1,6,3.3054669,9.3590631,1871,50,12,47,69.558243,1.4799626,19,6,0.12,12,50,4,6,0.12,33,1,15.423584,13.13531,9.0063915,7.1182961,0,369.42398,28,0,0,23,0,0,0,3,2,0,0,31,19.672998,15.38854,13.596556,9.8433371,0,0.39893496,5.9541965,150,1.5596318,2.0403359,-2.0403359,0.12663364,0.15091218,23.761095,101.81745,30.187557,0,0,12.949531,0,35.419662,122.54904,0,17.742489,0,22.721796,0,0.90284228,0.54047048,0.06188719,0.097157732,0.45952952,0.035270542,331.47729,198.43298,22.721796,35.671326,168.71564,12.949531,2.04,-2.04,2.04,-2.04,0.1264706,0.1509804,0.90284228,0.54047048,0.06188719,0.097157732,0.45952952,0.035270542,331.47729,198.43298,22.721796,35.671326,168.71564,12.949531,0.1264706,0.1509804,21.240376,9.4276857,4.396462,14.454813,6.316267,2.9128003,3.2607305,58.053066,25.624933,10.796002,2,0,0,1,19,31.30941,0,0,17.742489,254.9436,43.56089,0,3.960984,32.897186,8.3830976,34.862103,47.661102,6.37115,19.185926,4.4107962,194.07503,0,51.765594,10.50744,34.862103,34.18367,0,46.569618,32.897186,212.5146,5.2587838,33.326015,79.349998,0.72085136,367.14862,512.48285,3.303,6.8597212,-193.62402,-1565.1853,67.887352,-8.6785402,8.6785402,-0.47597,70.782501,10.928129,-4.307519,56.141273,0.027193297,-4.1357832,0.59941411,6.8250895,0.61033016,-3.7386007,60.448792,6.4120727,-193.91972,-1553.2393,57.51545,-8.8192902,8.8192902,-0.67789,0.56366503,5053.3896,3.6985273,6.6847587,-177.3333,-1537.835,46.69833,-8.8612499,8.8612499,-0.72463,608.30072,367.48218,240.81851,575.25653,33.044155,749.6637,491.26978,126.66367,258.39389,0.60411268,0.39588729,0.94567794,0.054322075,1.2323899,0.80761003,391.14157,1.0158604,0.16897416,3.0209117,2.4266443,1.2417901,363.65625
mol2532,o1[nH0]c2c(c([nH0][nH0]c2c2ccccc2)C)c1C,179.5,8,0.5,1,4,2.773068,7.8947301,478,27,15,28,43.691586,1.5604138,11,3,0.1,16,30,0,3,0.1,14,0,9.6366405,7.8867512,5.4182024,4.1606836,0,225.25099,17,0,0,13,0,0,0,3,1,0,0,19,11.828063,8.9996357,8.2708569,5.6378636,0,0.56150466,5.2479277,92,1.7389241,1.0459874,-1.0459874,0.13742697,0.34285462,27.800856,30.235022,21.857622,0,0,0,0,37.495354,72.159782,9.4210396,9.4210396,0,0,5.9023595,0.97245657,0.62717646,0.027543398,0.027543398,0.37282354,0,208.39072,134.39958,5.9023595,5.9023595,79.893501,0,1.045,-1.046,1.045,-1.046,0.13779904,0.34321225,0.97245657,0.62717646,0.027543398,0.027543398,0.37282354,0,208.39072,134.39958,5.9023595,5.9023595,79.893501,0,0.13779904,0.34321225,12.055402,4.9382715,2.1717451,7.9577813,3.1657786,1.3598742,1.4819161,34.316723,15.261277,6.5871477,3,0,0,0,9,29.727341,0,0,0,142.27646,34.459534,0,2.9016399,0,52.922611,0,0,8.2055683,9.7341213,0,98.875343,0,66.652031,6.4509001,9.7341213,52.922611,0,8.2055683,10.659424,88.215919,0,66.652031,51.810001,0.74277681,214.29308,303.25528,3.22153,3.5897346,-119.36272,-712.32526,119.5136,-8.8882303,8.8882303,-1.50284,55.817238,21.875456,-0.982355,29.068405,0.00016949915,-2.6615756,-4.8723059,9.1441326,0.99226767,0.60137957,30.05076,3.1300769,-119.6144,-710.26935,72.27652,-8.9709101,8.9709101,-1.54035,0.43522453,2190.6833,3.1185768,3.9584055,-107.79948,-693.23041,104.42401,-9.0183496,9.0183496,-1.62445,428.22552,233.19949,195.02605,410.42386,17.801672,243.69347,203.99724,38.173447,39.696224,0.54457164,0.45542833,0.95842922,0.041570786,0.56907737,0.47637805,238.06854,1.0189471,0.0098394677,3.3918407,1.5905068,0.33645055,221.0625
mol3896,O=C(OC=1C2=CC(C=Cc3ccccc3)=C(N)C=C2=NC=1c1ccccc1)C,266,14,0.5,1,7,3.5317082,9.3288527,2084,43,12,47,66.315956,1.4109777,19,7,0.14,12,50,7,8,0.16,31,0,15.423965,13.582904,8.9850121,7.6367512,1,367.42798,28,0,0,24,0,0,0,2,2,0,0,31,19.509861,16.095648,13.614194,10.8265,0,0.39893496,5.9541965,148,1.3985431,1.8193973,-1.8193973,0.14891449,0.16583899,40.451927,68.623497,23.937576,0,0,14.708499,0,37.385406,147.05885,0,0,8.1863317,13.566921,6.6511192,0.88043135,0.59031135,0.078776278,0.11956862,0.40968868,0.040792342,317.45724,212.84863,28.404373,43.112873,147.7215,14.708499,1.858,-1.857,1.858,-1.857,0.14208826,0.16208939,0.88043135,0.55144542,0.078776278,0.11956862,0.44855455,0.040792342,317.45724,198.83475,28.404373,43.112873,161.73537,14.708499,0.14208826,0.16208939,21.240376,9.8712816,5.2016006,14.382761,6.5790682,3.4277744,3.3794703,58.713066,24.304934,11.020893,2,0,0,1,19,19.249496,0,0,17.742489,259.56152,45.769428,0,4.5172,32.897186,10.502212,34.862103,0,6.37115,29.931635,0,232.11815,17.643185,33.326015,11.19054,34.862103,16.78553,0,19.517254,35.653934,229.36139,28.145395,33.326015,64.68,0.70848942,360.57013,518.6076,5.3470001,3.8182023,-190.16139,-1420.7822,83.720222,-8.5020599,7.7065701,-4.87992,151.08972,41.773449,-1.1585759,51.935387,0.038109645,-4.2142148,1.3074774,43.49477,41.738388,12.540525,53.093964,3.1546488,-190.46956,-1411.1716,57.6884,-8.6775703,7.99471,-5.0490599,0.41245818,8443.5352,4.7937574,4.0259399,-175.39656,-1395.0115,64.889214,-8.6427002,8.0251703,-5.15242,666.29761,398.03989,268.25772,612.98267,53.31496,723.63654,488.49731,129.78217,235.13921,0.59739053,0.40260947,0.91998327,0.080016732,1.086056,0.73315185,400.72089,0.99993157,0.026361467,4.8190074,2.0263753,0.78242439,367.45312
mol3721,Nc1ccc(N=Nc2ccc(N=Nc3ccc(N)cc3)cc2)cc1,247,17,0.47058824,0.8888889,9,3.8087344,8.8040075,1722,31,18,40,58.308701,1.4577174,16,6,0.14285715,18,42,2,8,0.19047619,22,0,12.871758,9.9282036,7.3358788,5.4641018,0,316.36798,24,0,0,18,0,0,0,6,0,0,0,26,16.777811,11.949383,11.686673,7.8989797,0,0.43739632,5.7004399,120,1.2487608,1.6322181,-1.6322181,0.075921692,0.1851797,13.399102,77.982834,34.476051,0,0,0,0,147.05885,0,37.684158,0,0,0,13.302238,0.95893145,0.61143339,0.041068558,0.041068558,0.38856664,0,310.60098,198.04524,13.302238,13.302238,125.85799,0,1.63,-1.628,1.63,-1.628,0.076073617,0.18550369,0.95893145,0.61143339,0.041068558,0.041068558,0.38856664,0,310.60098,198.04524,13.302238,13.302238,125.85799,0,0.076073617,0.18550369,18.781065,9.6297579,6.3525,12.389385,6.2263002,4.0482016,3.2141681,48.948689,18.811312,9.3166428,4,0,0,2,12,37.684158,0,0,35.484978,189.70193,40.197308,0,5.6817999,65.794373,0,0,0,0,66.652031,0,211.71822,0,16.540485,9.65028,0,66.652031,0,0,16.540485,277.51257,0,0,101.48,0.72536957,323.90323,436.14731,4.5739999,2.3680882,-163.1606,-1055.4796,180.51964,-8.4063101,8.4063101,-0.35594001,84.55584,9.3034887,-3.5793531,43.678291,0.039226793,-0.8488996,-0.3081927,4.5183468,0.25897259,27.324677,47.257645,1.5998582,-163.37572,-1059.6067,145.3291,-8.6765203,8.6765203,-0.53403002,0.0047021038,9499.168,5.4795704,1.9682177,-145.23091,-1028.5992,157.22519,-8.5421801,8.5421801,-0.45901,619.7041,362.92099,256.78311,598.73755,20.96653,591.56122,418.04288,106.1379,173.51834,0.58563596,0.41436404,0.96616685,0.033833131,0.95458663,0.67458469,357.2706,1.0120233,0.016240817,5.8255324,1.1996225,0.74240267,312.60938
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mol1998,O=C(OC)C=Cc1ccc(C=CC(=O)OC)c(N)c1,159,13,0.46153846,0.85714287,7,3.4212208,8.152338,844,24,6,34,53.06741,1.5608062,15,9,0.2647059,6,34,4,11,0.32352942,24,0,10.751796,8.5414515,5.4810696,3.559401,0,261.27701,19,0,0,14,0,0,0,1,4,0,0,19,14.250712,9.8364992,9.0620804,5.0993195,0,0.48546076,5.2479277,86,2.2418802,1.7217119,-1.7217119,0.16631484,0.18307164,81.204674,55.45002,17.238026,0,0,29.416998,0,41.181789,24.509808,0,0,0,27.133842,11.658631,0.76299185,0.36305186,0.1347926,0.23700814,0.63694811,0.10221554,219.58432,104.48407,38.792473,68.209473,183.30972,29.416998,1.722,-1.721,1.722,-1.721,0.16608594,0.18303312,0.76299185,0.36305186,0.1347926,0.23700814,0.63694811,0.10221554,219.58432,104.48407,38.792473,68.209473,183.30972,29.416998,0.16608594,0.18303312,17.052631,9.03125,6.3209877,12.278368,6.3731961,4.3907285,4.1185498,38.949894,21.486105,7.2251348,2,0,0,1,11,27.133842,0,0,17.742489,186.3934,41.124062,0,1.6411999,32.897186,15.490929,69.724205,0,6.37115,70.767738,0,88.215919,35.286369,2.7567475,7.2954402,69.724205,0,0,6.37115,2.7567475,121.11311,50.777298,70.767738,78.620003,0.74469346,287.79379,350.85175,2.4389999,4.074544,-151.21529,-859.94379,-117.07406,-8.8738298,8.8738298,-1.0127,62.472458,13.400368,-2.8971267,33.535336,0.013559329,-5.4583173,0.43877885,2.4126637,0.49961704,12.671753,36.432461,3.4805946,-151.65036,-851.94763,-107.00458,-9.1140404,9.1140404,-1.0804,0.23003335,5290.7666,4.4999609,4.8300719,-139.88319,-843.4823,-106.62698,-8.4874096,8.4874096,-0.96654999,532.18372,380.96539,151.21831,422.47238,109.71133,656.0224,260.2467,229.74709,395.7757,0.71585315,0.28414682,0.79384691,0.20615311,1.2326992,0.48901668,297.9162,1.0053949,0.014521831,4.5857091,1.3673716,0.55260801,259.875
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mol831,O=C(C)c1c[nH0](C)c2ccccc21,107,6,0.5,1,3,2.374434,7.1226959,223,19,9,24,33.931606,1.4138168,11,3,0.12,10,25,1,3,0.12,14,0,7.7422132,6.8867512,4.2491689,3.1160254,0,173.215,13,0,0,11,0,0,0,1,1,0,0,14,9.4222851,7.8449349,6.1983771,4.3020949,0,0.64772749,4.8073549,68,2.1085539,0.85294974,-0.85294974,0.19007806,0.40915632,76.69355,21.326929,0,8.458519,0,0,0,31.002581,36.764713,0,0,0,13.566921,0,0.92776376,0.43305907,0.07223624,0.07223624,0.56694096,0,174.24629,81.334213,13.566921,13.566921,106.479,0,0.85500002,-0.85299999,0.85500002,-0.85299999,0.18947369,0.40914419,0.92776376,0.43305907,0.07223624,0.07223624,0.56694096,0,174.24629,81.334213,13.566921,13.566921,106.479,0,0.18947369,0.40914419,9.5510206,3.6300001,1.6460905,6.45082,2.3618262,1.037202,1.1719781,28.596724,14.963277,5.2887974,1,0,0,0,9,13.566921,0,0,0,151.25847,15.158071,0,2.7400999,0,7.5867038,0,0,27.047791,0,0,92.504196,0,66.223206,5.3204498,23.862217,1.8990928,0,3.185575,4.7171016,87.787094,5.6876111,66.223206,22,0.69203019,187.81322,250.29977,2.5150001,3.6306,-90.448868,-490.05023,20.421341,-8.6357403,8.6357403,-0.15583,25.860149,3.4662235,0.23455158,20.073988,5.5912362e-05,-1.0336783,-0.2831274,2.4172716,0.66874576,0.18573894,19.839436,3.2767966,-90.651314,-487.84152,6.6023402,-8.6521397,8.6521397,-0.20302001,0.52203691,1125.2612,2.5487893,3.5857716,-83.615013,-478.19086,-1.65622,-8.5834599,8.5834599,-0.24066,368.31339,252.37007,115.94331,337.61252,30.700876,215.77641,98.899643,136.42677,116.87677,0.68520474,0.31479526,0.91664469,0.083355315,0.58585006,0.26852036,203.43575,0.94823027,0.025745178,2.2913682,1.9362861,0.36765698,182.67188
mol4070,O=C1N2c3ccccc3N(C)C2=C(C#N)c2[nH0]cccc12,292.5,8,0.375,0.60000002,5,2.7667637,8.5451345,771,42,12,31,48.360806,1.5600259,10,2,0.05882353,12,34,2,2,0.05882353,19,1,11.238555,9.0414515,6.5074763,4.032692,0,274.28299,21,0,0,16,0,0,0,4,1,0,0,24,14.560114,10.698306,10.236382,5.7996597,0,0.49641782,5.5849624,120,1.7040684,1.4922271,-1.4922271,0.17841898,0.1786378,36.241623,45.465343,33.698608,0,0,12.949531,0,72.258308,24.509808,0,17.742489,0,19.249496,0,0.87715697,0.51031035,0.073439069,0.12284303,0.48968968,0.049403965,229.91618,133.7601,19.249496,32.199028,128.3551,12.949531,1.4910001,-1.493,1.4910001,-1.493,0.17840375,0.17883456,0.87715697,0.51031035,0.073439069,0.12284303,0.48968968,0.049403965,229.91618,133.7601,19.249496,32.199028,128.3551,12.949531,0.17840375,0.17883456,14.583333,5.5709877,2.0663266,9.0625706,3.3703854,1.2244002,1.4544932,40.02993,17.83007,7.7298532,3,0,0,0,11,36.991985,0,0,0,173.76653,44.238747,0,2.3839841,6.2486277,22.044313,0,47.661102,29.804539,35.225109,0,126.25904,0,5.513495,7.8424501,23.862217,47.844887,6.2486277,24.871988,8.69907,123.07346,5.2587838,32.897186,60.23,0.75935376,262.1152,361.20581,1.7410001,3.657618,-144.44649,-954.92926,116.8309,-8.3897696,8.3897696,-0.86445999,86.898399,37.373985,-0.27770385,44.769318,0.00020535891,-2.450335,-1.7220527,4.9006839,0.50962269,1.5762585,45.04702,3.7167113,-144.62393,-951.52686,79.160698,-8.3966904,8.3966904,-0.90865999,0.22875218,2816.1462,3.204263,4.0267811,-129.66914,-928.30554,87.879227,-8.29988,8.29988,-1.04725,467.51089,272.33752,195.17337,424.84418,42.666714,406.05524,291.39386,77.164146,114.6614,0.58252656,0.41747344,0.90873641,0.09126357,0.86854714,0.6232878,272.13983,1.0402436,0.0053126211,3.1045678,2.0045106,0.22628491,263.67188
mol2958,O=C(N)NN=C1c2ccccc2C(c2ccccc2)=C1C,200.5,10,0.5,1,5,3.0612581,8.51301,882,33,12,36,53.272186,1.4797829,15,5,0.13157895,12,38,3,6,0.15789473,23,0,11.628964,9.6961527,6.6780467,5.4880338,0,277.327,21,0,0,17,0,0,0,3,1,0,0,23,14.819627,11.405413,10.18154,7.7103434,0,0.48250595,5.523562,110,1.7351891,1.5953119,-1.5953119,0.20917512,0.21978857,15.004698,45.088024,0,25.857038,0,0,17.440542,27.581837,110.29414,0,9.4210396,17.442276,0,6.6511192,0.84884697,0.62373519,0.087682262,0.15115303,0.37626478,0.063470766,233.24678,171.39041,24.093395,41.533936,103.3903,17.440542,1.595,-1.595,1.595,-1.595,0.20940439,0.2200627,0.84884697,0.62373519,0.087682262,0.15115303,0.37626478,0.063470766,233.24678,171.39041,24.093395,41.533936,103.3903,17.440542,0.20940439,0.2200627,15.879017,7.0507812,3.3471074,10.854949,4.7194128,2.2041869,2.4394755,44.023895,17.356106,8.2389278,2,0,0,2,15,22.987961,0,0,27.163528,182.7276,24.140093,0,2.7116899,50.785416,7.5867038,0,3.185575,9.5567245,19.848583,0,158.78867,0,57.188232,8.2774096,23.862217,16.663008,21.073803,12.7423,32.897186,158.78867,7.5867038,33.326015,67.480003,0.71666449,274.7807,386.96909,3.461,2.375458,-144.05507,-960.88165,75.870537,-8.7281303,8.7281303,-0.83894998,65.540085,21.825838,-4.8889065,30.880157,0.0089164618,-3.7563527,0.26277789,3.154314,0.93413895,9.4080811,35.769062,3.3417826,-144.27985,-957.99268,61.16621,-8.8442802,8.8442802,-0.97310001,0.45770919,3626.0361,3.6159298,2.7799821,-131.11208,-940.15674,65.41674,-8.7820702,8.7820702,-1.08872,518.88483,299.02884,219.85596,442.75339,76.131416,476.95102,350.67026,79.17289,126.28075,0.57629138,0.42370862,0.85327876,0.14672123,0.91918474,0.67581522,304.0683,0.98703855,0.071081989,3.1709869,2.1317112,0.84542328,280.96875
mol1437,O=C(N)NN=C(C)CCC=C(C)C,136,9,0.44444445,0.80000001,5,3.049191,7.037127,314,11,0,30,44.435638,1.4811879,17,9,0.31034482,0,29,3,11,0.37931034,26,0,8.4243755,6.4915638,4.2404895,3.0504768,1,183.25499,13,0,0,9,0,0,0,3,1,0,0,12,10.267585,6.8533711,6.0197444,3.5485475,0,0.5894835,4.5849624,52,3.2684934,1.3208834,-1.3208834,0.25262049,0.26545227,62.14957,4.2653861,0,25.857038,0,0,17.440542,73.64566,14.463444,0,9.4210396,17.442276,0,6.6511192,0.82046062,0.52574396,0.10414889,0.17953938,0.47425607,0.075390503,189.80214,121.62354,24.093395,41.533936,109.71254,17.440542,1.318,-1.321,1.318,-1.321,0.25341427,0.26570779,0.82046062,0.52574396,0.10414889,0.17953938,0.47425607,0.075390503,189.80214,121.62354,24.093395,41.533936,109.71254,17.440542,0.25341427,0.26570779,13,7.4081631,9.9173555,10.462286,5.8439302,7.6911664,4.7031436,31.277481,19.542519,5.2967534,2,0,0,2,7,22.987961,0,0,27.163528,137.85938,24.140093,0,1.777,50.785416,7.5867038,0,0,0,19.848583,0,17.643185,37.736813,123.84026,5.4493098,23.862217,16.663008,17.888229,3.185575,32.897186,55.379993,7.5867038,99.978043,67.480003,0.68217319,231.33607,268.63412,0.447,3.5928018,-100.93298,-559.55292,-18.137409,-9.1529198,9.1529198,0.74412,18.457226,9.086689,-6.6036463,8.3141661,0.0012825172,-2.8051562,0.46114221,1.2948345,0.94083887,-0.70088863,14.917812,3.1665182,-101.28056,-555.8847,-16.74453,-9.5792198,9.5792198,0.41220999,0.48193321,1845.5254,3.1734531,3.7574482,-91.446617,-545.32458,-21.45274,-8.9961796,8.9961796,0.37711,425.50894,286.93942,138.5695,351.75815,73.750786,378.18619,183.05032,148.36992,195.13585,0.67434406,0.32565594,0.82667631,0.17332371,0.88878548,0.43019149,241.85939,0.91835564,0.1394816,2.9146123,1.3150805,1.0885272,199.54688
mol3338,O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C,220.5,14,0.5,1,7,3.5899539,8.9561253,1661,38,11,38,62.177177,1.6362414,13,5,0.125,11,40,4,6,0.15000001,25,0,13.346403,10.041451,7.2811494,5.059401,0,343.29099,25,0,0,17,0,0,0,1,7,0,0,27,18.189871,11.491199,11.74882,6.7659864,0,0.42433795,5.7548876,134,1.4762031,2.1870456,-2.1870456,0.13816267,0.20823,52.310665,33.885735,19.125578,1.1085443,0,6.6995511,29.416998,98.769875,0,0,0,0,66.072403,2.503756,0.66216511,0.54001212,0.22128972,0.33783489,0.45998788,0.11654519,205.20039,167.34604,68.576157,104.69271,142.54707,36.11655,2.188,-2.187,2.188,-2.187,0.1380256,0.20804755,0.66216511,0.54001212,0.22128972,0.33783489,0.45998788,0.11654519,205.20039,167.34604,68.576157,104.69271,142.54707,36.11655,0.1380256,0.20804755,19.753086,7.9349999,4.8379841,13.936153,5.5099244,3.3194215,3.071486,45.302307,23.131691,8.5151863,2,0,0,0,13,27.133842,0,0,0,179.03001,94.475906,0,3.0743001,0,22.576544,69.724205,50.935009,5.4488211,12.692922,0,114.4935,17.643185,69.408775,8.5038404,86.317169,0,50.935009,8.6343956,11.391144,105.85911,33.134113,66.652031,111.56,0.8366065,309.8931,410.33749,3.7980001,6.3884711,-208.13992,-1330.4204,-100.99158,-9.4923697,9.4923697,-2.03631,61.583755,17.964121,-11.26117,30.28203,0.053992298,-8.8178053,0.5301922,3.1592376,0.35774645,9.5941839,41.543201,6.5492492,-208.74867,-1320.6857,-106.22214,-9.4932804,9.4932804,-1.91871,1.7409112,7864.9082,4.7864733,6.2035198,-192.01256,-1303.791,-132.09818,-9.5752897,9.5752897,-2.0021999,561.20514,302.66122,258.54395,372.89551,188.30965,662.22278,565.43561,44.117275,96.78714,0.53930581,0.46069416,0.66445488,0.33554512,1.1800011,1.0075381,332.38824,1.1691477,0.025542274,4.6895642,1.3615578,0.74948382,293.625
mol1126,Oc1ccc(cc1)C=1OC(c2ccccc2)c2ccccc2C=1,120.5,11,0.45454547,0.83333331,6,3.1721518,8.7744703,1138,37,18,39,47.892021,1.2280005,16,3,0.071428575,18,42,1,3,0.071428575,23,0,12.515716,11.660254,7.6275349,6.9641018,0,300.35699,23,0,0,21,0,0,0,0,2,0,0,26,15.648053,13.940947,11.309663,9.9158163,0,0.46357921,5.7004399,124,1.4688283,1.4423953,-1.4423953,0.15066138,0.24946843,2.2085397,80.897827,4.9049287,0,10.324173,0,0,67.900139,110.29414,0,0,0,0,10.271297,0.92818898,0.65713,0.035813317,0.071810998,0.34287,0.035997681,266.20557,188.46558,10.271297,20.595469,98.335472,10.324173,1.443,-1.443,1.443,-1.443,0.15038115,0.24948025,0.92818898,0.65713,0.035813317,0.071810998,0.34287,0.035997681,266.20557,188.46558,10.271297,20.595469,98.335472,10.324173,0.15038115,0.24948025,16.467455,7.4861112,3.6651394,11.35761,5.0679507,2.4462907,2.5026002,49.232689,19.407312,9.1586552,1,0,0,1,19,0,0,0,0,238.6116,19.420795,13.566921,5.1054001,25.385227,0,10.999887,0,12.7423,0,0,234.60483,24.111834,5.2434282,9.1900797,10.999887,25.385227,0,24.454376,5.2434282,229.36139,17.643185,0,29.459999,0.69609088,286.80103,431.49106,5.9640002,1.2025806,-153.84779,-1080.6255,18.052429,-8.2494297,8.2494297,-0.35047999,71.478493,7.3948612,0.21295947,55.326569,0.041168198,-1.6932598,0.5956018,5.5763264,0.38607007,2.5439668,55.113609,1.0154334,-154.08833,-1073.9333,7.2017899,-8.2325401,8.2325401,-0.43946001,0.49950415,4381.8428,3.8195264,1.1562586,-143.96881,-1062.6229,14.07137,-8.37391,8.37391,-0.43033999,551.0481,304.95157,246.09654,501.50601,49.542114,440.0451,355.11731,58.855022,84.927795,0.55340278,0.44659719,0.91009474,0.089905247,0.79856026,0.64443976,327.03925,0.97662181,0.10496797,3.3205082,2.2784774,1.0758035,307.54688
mol2770,Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4ccc(C)cc4)C3C2=O)c1,190.5,13,0.46153846,0.85714287,7,3.4143715,9.2236919,1778,48,12,39,70.400513,1.8051413,12,4,0.095238097,12,42,4,4,0.095238097,26,0,15.49136,10.696153,8.817729,5.75876,0,403.22098,27,0,0,19,2,0,0,2,4,0,0,30,19.292164,12.3006,12.879918,7.6766701,0,0.41024774,5.9068904,150,1.4859184,2.013051,-2.013051,0.1326734,0.14171016,23.789829,45.342384,6.6995511,4.9049287,21.408051,12.949531,0,55.51239,110.39205,10.885262,0,5.9023595,40.700764,0,0.76081598,0.6599744,0.13768065,0.23918402,0.3400256,0.10150337,257.5264,223.39282,46.603123,80.960701,115.09428,34.357582,2.0120001,-2.0120001,2.0120001,-2.0120001,0.13270378,0.1416501,0.76081598,0.6599744,0.13768065,0.23918402,0.3400256,0.10150337,257.5264,223.39282,46.603123,80.960701,115.09428,34.357582,0.13270378,0.1416501,20.280001,8.0246916,3.65625,16.301355,6.3928137,2.8933806,3.8596859,51.209515,20.728483,10.049908,4,0,0,0,16,51.586025,0,0,0,223.35544,53.659042,0,3.4815199,3.1243138,18.961926,65.411842,0,34.644161,19.399862,0,130.50351,0,114.38005,10.09425,82.805412,19.399862,7.53511,12.839799,9.7579603,123.50229,18.961926,111.62331,76.040001,0.87773067,338.48709,459.39032,3.585,4.1430554,-218.34096,-1499.8394,31.071529,-9.63482,9.63482,-0.84429997,101.92438,36.664562,-4.7170959,37.998211,0.90674472,-3.9781406,-0.36555621,5.4364161,0.70004559,21.283998,42.715309,3.7474563,-217.1059,-1488.8755,-18.68705,-9.9099598,9.9099598,-0.95486999,0.53029859,7022.4785,4.1732426,3.8338714,-197.92053,-1467.7366,-8.6808701,-9.3313904,9.3313904,-0.88378,607.04523,237.32649,369.71875,494.31027,112.73495,477.50092,743.87415,132.39226,266.37323,0.39095354,0.60904646,0.81428903,0.18571097,0.78659856,1.2254014,366.77618,1.188785,0.08036422,3.885711,1.8878554,1.101544,339.1875
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mol495,Oc1cc(ccc1OC)C(NCC(OC)OC)C,88,11,0.45454547,0.83333331,6,3.2363722,8.0149498,685,25,6,39,57.786304,1.4817001,21,12,0.30769232,6,39,0,12,0.30769232,33,0,11.265817,9.0938578,5.7784166,3.0123076,0,255.314,18,0,0,13,0,0,0,1,4,0,0,18,13.543606,9.7151785,8.6169224,3.7852583,0,0.50325835,5.1699252,82,2.3274038,1.895767,-1.895767,0.11468801,0.18845263,112.65819,59.715405,25.536053,11.154908,10.324173,0,0,45.466026,12.254904,0,0,0,0,15.4157,0.91200805,0.25001809,0.052698679,0.087991938,0.74998194,0.035293259,266.78549,73.136627,15.4157,25.739872,219.38872,10.324173,1.892,-1.895,1.892,-1.895,0.11469345,0.18839051,0.91200805,0.25001809,0.052698679,0.087991938,0.74998194,0.035293259,266.78549,73.136627,15.4157,25.739872,219.38872,10.324173,0.11469345,0.18839051,16.055555,8.2268429,4.8979592,13.982661,7.1027164,4.201582,5.5174932,41.190655,29.365347,6.9909506,4,0,0,2,11,5.0075121,0,0,0,227.72531,19.420795,19.249496,1.7658,54.395866,0,30.526278,18.439579,3.185575,106.1516,0,52.929554,3.9819686,43.81287,6.8993502,21.999775,36.385113,18.01075,26.180902,0,52.929554,18.439579,139.47762,59.950001,0.71583158,292.52536,356.66769,1.8660001,3.8013275,-149.27014,-927.56586,-150.17509,-8.6984997,8.6984997,0.30059999,55.128075,13.28454,2.0079441,37.217106,0.00092832575,-1.3424103,0.73872864,3.8695126,0.49930388,0.017259285,35.209164,3.3676901,-149.85179,-919.43634,-140.24329,-8.6084003,8.6084003,0.082970001,0.78486711,3981.4529,3.9489667,3.6167562,-138.79536,-911.8999,-142.57356,-8.79251,8.79251,0.20328,529.1123,435.50076,93.611557,466.12222,62.990105,823.96747,177.39389,341.88922,646.57355,0.8230781,0.17692189,0.88095134,0.11904864,1.5572637,0.33526698,308.51312,0.98085696,0.12473928,3.7668362,1.4376562,1.3303881,260.29688
mol2022,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.Nc1ccc(C=Cc2ccccc2)c(N)c1,160,10,0.60000002,1.5,4,2.8339529,9.2945223,1301,70,24,68,127.99451,1.8822722,20,12,0.17391305,24,69,7,13,0.1884058,38,0,23.714293,14.082904,12.425897,7.8688021,0,668.48798,48,0,0,26,0,0,0,8,14,0,0,49,36.291801,16.827698,22.436243,11.198639,0,0.25379547,6.6147099,234,1.1646383e-08,4.9552984,-4.9552984,0.063303836,0.070509791,13.399102,132.90323,34.476051,0,37.565384,13.399102,26.798204,28.926888,98.03923,0,0,0,203.58629,28.837318,0.4980242,0.58160192,0.3761321,0.50197577,0.41839811,0.12584369,307.74451,359.38974,232.42361,310.18631,258.54108,77.762688,4.954,-4.9520001,4.954,-4.9520001,0.063383125,0.070476577,0.4980242,0.58160192,0.3761321,0.50197577,0.41839811,0.12584369,307.74451,359.38974,232.42361,310.18631,258.54108,77.762688,0.063383125,0.070476577,44.161598,21.507786,14.161214,30.660728,14.807807,9.6933117,9.4587116,79.123863,28.080139,15.427655,2,0,0,4,22,0,0,0,35.484978,249.90421,274.09973,27.133842,5.2550001,116.56483,42.513699,0,305.61005,6.37115,0,0,211.71822,35.286369,32.540836,16.677679,42.513699,50.770454,305.61005,16.858006,22.05398,277.51257,35.286369,0,367.42001,0.91032523,617.93079,734.33972,6.2709999,5.5283175,-421.68539,-3289.7883,62.014591,-7.7088199,7.7088199,-2.64061,143.43985,28.469267,-36.767914,66.520103,0.099973015,-8.5960321,4.3568158,8.9577732,6.0721302,35.035927,103.28801,3.5642078,-422.76776,-3261.0134,132.94604,-8.4149799,8.4149799,-2.7225001,0.55142456,52317.652,8.8466187,4.6271572,-380.70721,-3226.3196,-22.55615,-7.97997,7.97997,-2.60672,1031.3192,446.42184,584.89734,524.75311,506.56607,2211.574,2896.4116,138.47551,684.83789,0.43286487,0.56713516,0.50881737,0.49118263,2.1444125,2.8084531,627.73175,1.2526199,0.012258511,9.0271111,1.6121994,0.99946517,533.67188
mol3589,O=C1C(=C)C2CC(OC(=O)C)C3C1(C2OC(=O)C)C(OC(=O)C)CC1C(C)(C)CCC(OC(=O)C)C31C,237.39999,10,0.5,1,5,3.12044,10.22636,3308,80,0,75,104.6049,1.3947319,38,15,0.1923077,0,78,6,16,0.20512821,72,0,22.751221,19.076986,13.004342,10.224416,1,518.60297,37,0,0,28,0,0,0,0,9,0,0,40,27.662407,19.833981,17.077019,10.92428,0,0.32120815,6.321928,210,2.0001423,3.0346708,-3.0346708,0.085459642,0.10272431,211.48306,45.212032,0,8.458519,0,58.833996,0,37.013794,78.544304,0,0,0,67.834602,10.015024,0.73582363,0.37381032,0.1504645,0.26417637,0.62618965,0.11371188,380.7117,193.40771,77.849632,136.68362,323.98761,58.833996,3.0339999,-3.0350001,3.0339999,-3.0350001,0.085365854,0.10280066,0.73582363,0.37381032,0.1504645,0.26417637,0.62618965,0.11371188,380.7117,193.40771,77.849632,136.68362,323.98761,58.833996,0.085365854,0.10280066,29.969999,10.43787,4.7098236,25.821617,8.9542475,4.027802,6.2490034,81.836136,53.995865,13.297166,5,0,0,0,23,67.834602,0,0,0,341.1698,77.307541,0,3.3208001,0,36.669468,189.18523,0,13.232388,3.185575,0,0,75.473625,265.3829,12.9622,163.31064,0,13.232388,29.060171,0,75.473625,36.669468,265.3829,122.27,0.75712144,517.39532,684.96667,3.0409999,5.783998,-302.96951,-3230.1013,-213.75723,-10.07672,10.07672,-0.26547,274.63809,131.51117,-6.2587023,78.269623,0.077431656,-3.7133605,-0.057610538,38.370045,0.41902962,26.617451,84.498329,6.1579275,-303.9498,-3143.0701,-124.65017,-10.58453,10.58453,-0.23489,1.1043694,7273.3975,3.7449942,5.747159,-283.6825,-3170.2778,-230.54568,-10.29393,10.29393,-0.26701999,678.8443,472.61334,206.23096,536.78351,142.06081,1433.9089,625.91095,266.38239,807.99792,0.69620287,0.30379716,0.79073137,0.20926861,2.1122794,0.92202431,523.7713,1.0364934,0.38479516,2.7339075,2.52038,1.6958936,500.34375
mol3748,[S+2]([O-])([O-])(O)c1cccc(c1)C(=O)Nc1ccccc1.Nc1ccccc1,250,10,0.69999999,2.3333333,3,3.1094482,8.3311825,786,31,18,44,74.445717,1.6919482,18,6,0.13333334,18,45,1,6,0.13333334,26,0,14.556957,10.582904,9.0456285,5.8927345,0,370.42899,26,0,0,19,0,0,0,2,4,0,1,27,18.993353,12.786246,12.359192,8.5993195,0,0.40176207,5.7548876,126,1.3518182e-08,2.2545521,-2.2545521,0.13214374,0.14288431,27.862545,82.294479,28.750809,8.6190128,0,17.134132,0,61.274521,85.784325,0,0,32.016521,23.775803,6.7880106,0.78703064,0.56008309,0.16719292,0.21296936,0.43991694,0.045776449,294.58569,209.63918,62.580334,79.71447,164.66098,17.134132,2.2579999,-2.2539999,2.2579999,-2.2539999,0.1319752,0.14285715,0.78703064,0.56008309,0.16719292,0.21296936,0.43991694,0.045776449,294.58569,209.63918,62.580334,79.71447,164.66098,17.134132,0.1319752,0.14285715,22.29081,11.111111,8.2799997,17.103909,8.4289122,6.2300944,5.544898,53.750275,27.111727,10.241605,4,0,0,3,16,45.583443,0,0,23.425066,227.71207,37.861416,16.008261,2.8887,55.827938,71.441223,8.583149,0,27.047791,1.5507339,0,247.00458,0,5.513495,10.10962,72.033905,22.930752,1.5507339,3.185575,23.524246,279.90176,5.2587838,8.583149,109.49,0.77782285,374.30017,476.23825,3.089,6.3108044,-198.14597,-1316.7133,-76.288528,-8.6443596,8.6443596,-1.11553,66.907188,11.03888,-6.8467593,42.342621,0.039312143,-8.6284094,0.54279298,3.905515,5.3230433,9.0380688,49.189381,5.1201921,-199.80186,-1305.0027,77.647636,-8.8351803,8.8351803,-1.9172,1.6973429,11660.77,5.6106234,5.9213085,-182.68036,-1286.9438,-80.804939,-8.7480202,8.7480202,-1.01923,655.39844,372.49515,282.90332,524.02014,131.37833,841.09406,637.66406,89.591827,203.42995,0.56834912,0.43165088,0.79954433,0.20045565,1.2833323,0.97294104,400.34586,1.0747294,0.046858542,5.3108048,1.4568406,1.1496211,344.67188
mol261,Clc1[nH0]c(c[nH0]c1)C(=O)Nc1ccccc1OC,71.5,9,0.44444445,0.80000001,5,3.0457866,8.0393162,633,25,12,28,51.612221,1.8432935,10,5,0.1724138,12,29,1,5,0.1724138,16,0,10.308919,6.9641018,5.5017552,2.6547005,0,263.68399,18,0,0,12,1,0,0,3,2,0,0,19,12.957819,8.1293917,8.7027082,3.7996597,0,0.52150291,5.2479277,88,1.8404285,1.6600965,-1.6600965,0.16640382,0.20834148,24.997658,87.038376,15.710309,8.6190128,0,12.949531,0,24.509808,54.091755,0,0,5.6825762,19.249496,2.6406472,0.84139347,0.41557255,0.10792129,0.15860653,0.58442748,0.050685246,214.96692,106.17429,27.57272,40.522251,149.31488,12.949531,1.659,-1.661,1.659,-1.661,0.16636528,0.20830825,0.84139347,0.41557255,0.10792129,0.15860653,0.58442748,0.050685246,214.96692,106.17429,27.57272,40.522251,149.31488,12.949531,0.16636528,0.20830825,14.409972,6.9632001,3.9958377,11.014063,5.2309833,2.9635203,3.2007987,34.871929,17.52607,6.93887,3,0,0,1,8,24.932074,0,0,5.6825762,169.07336,46.321667,0,2.4172001,10.999887,56.840595,0,0,26.618963,35.383869,0,108.07323,0,47.148819,6.8329201,23.862217,44.570946,0,8.0001755,23.839277,105.00145,5.2587838,74.532509,64.110001,0.82754427,255.48917,318.63431,1.50053,3.2169032,-143.44458,-808.99524,2.2216499,-8.6182804,8.6182804,-1.13281,59.569511,11.370033,2.1114352,43.431587,0.00098317908,-2.8707728,1.4690768,3.2786374,0.3314673,0.019193323,41.320152,2.9419181,-142.87474,-810.41302,-11.26647,-9.0546904,9.0546904,-1.21503,0.39530113,3144.6069,3.4533556,3.4397194,-128.58551,-787.73639,-9.3360901,-8.57442,8.57442,-1.18056,474.2543,287.81134,186.44295,410.22134,64.032959,477.47903,309.68173,101.3684,167.79729,0.60687137,0.39312863,0.86498177,0.1350182,1.0067996,0.65298665,263.11932,1.0965416,0.0057766265,3.1979716,1.9113266,0.24305902,240.46875
mol1761,O=C1Oc2ccccc2C(NCC)=C1,149.5,7,0.42857143,0.75,4,2.5572817,7.3307681,286,20,6,25,37.988911,1.5195564,11,3,0.11538462,6,26,2,3,0.11538462,18,0,7.9103546,6.5938582,4.577733,3.3618073,0,189.21399,14,0,0,11,0,0,0,1,2,0,0,15,9.9662552,7.5520415,6.8088617,4.5067668,0,0.61744827,4.9068904,70,2.0137665,1.0765194,-1.0765194,0.27224794,0.26720396,42.489925,29.78545,8.6190128,0,0,14.708499,0,25.447229,55.51239,0,0,0,16.207567,0,0.83962208,0.50405741,0.084077202,0.16037793,0.49594256,0.07630074,161.854,97.167183,16.207567,30.916067,95.60289,14.708499,1.077,-1.076,1.077,-1.076,0.27205199,0.267658,0.83962208,0.50405741,0.084077202,0.16037793,0.49594256,0.07630074,161.854,97.167183,16.207567,30.916067,95.60289,14.708499,0.27205199,0.267658,10.515555,4.6799998,2.3431952,7.3285823,3.1609018,1.5447937,1.6546378,29.398724,15.559277,5.4148378,1,0,0,1,8,13.566921,0,0,5.6825762,130.95897,32.370327,0,1.556,29.010639,7.7454643,23.862217,18.439579,3.185575,0,0,90.972672,0,38.569443,5.3730698,23.862217,10.999887,18.01075,8.4290028,2.7567475,88.215919,26.185041,33.326015,38.330002,0.72958302,192.77007,259.3454,2.2420001,6.5214028,-104.36872,-566.42462,-33.035759,-9.0902596,9.0902596,-0.73197001,48.292675,18.23245,-0.58157784,27.466606,0.14441253,-2.1093946,0.35319129,2.0987585,0.11440487,-0.0027430002,28.048183,4.8569946,-104.63438,-564.25116,-39.685242,-9.1976404,9.1976404,-0.90684998,0.75053197,1412.4662,2.7321994,5.5417609,-96.355354,-554.98181,-44.896412,-9.17729,9.17729,-0.90161997,388.14072,246.11266,142.02805,318.43616,69.704536,265.06332,152.82217,104.08462,112.24116,0.63408101,0.36591896,0.82041425,0.17958574,0.68290526,0.39372879,211.25317,1.0193347,0.038360711,2.5431468,1.779483,0.49809796,185.625
mol1732,O=C(c1ccccc1)C(=O)c1ccc2CCc3cccc1c32,148,10,0.5,1,5,3.1272647,8.6346369,997,38,16,36,44.375771,1.2326603,14,3,0.07692308,17,39,2,3,0.07692308,20,0,12.004212,11.187716,7.4307394,7.022491,1,286.32999,22,0,0,20,0,0,0,0,2,0,0,25,15.104083,13.104083,10.75402,9.5993195,0,0.47938794,5.643856,122,1.4713356,1.2728516,-1.2728516,0.18343879,0.22248155,21.478622,42.653858,0,0,16.917038,0,0,38.491688,110.29414,0,0,0,27.133842,0,0.82857525,0.68459439,0.10559181,0.17142476,0.31540561,0.06583295,212.9183,175.91966,27.133842,44.05088,81.049522,16.917038,1.273,-1.272,1.273,-1.272,0.18303221,0.22248428,0.82857525,0.68459439,0.10559181,0.17142476,0.31540561,0.06583295,212.9183,175.91966,27.133842,44.05088,81.049522,16.917038,0.18303221,0.22248428,15.5232,6.4814816,2.8106508,10.37476,4.2404919,1.8105446,1.9997311,46.139103,17.220898,8.6648827,2,0,0,0,18,27.133842,0,0,0,202.95317,16.917038,0,4.0039401,0,11.375222,0,0,60.466732,37.736813,0,181.57777,0,0,8.6458998,47.724434,0,0,12.7423,5.1459289,214.16866,11.375222,0,34.139999,0.71219403,256.96918,402.03931,4.3600001,4.0959425,-147.10551,-1001.0654,16.74571,-8.7786598,8.7786598,-0.93290001,79.819969,15.179542,2.9748287,52.737255,0.043211885,-1.9428674,1.0946234,5.5484281,0.52612805,5.2169089,49.762424,3.9351053,-147.31044,-992.93994,8.5931301,-8.8131504,8.8131504,-0.96585,0.57816768,3811.3838,3.6484458,3.8597264,-137.50818,-982.56494,6.7031698,-8.8473301,8.8473301,-0.99629998,510.56628,269.88806,240.67819,455.38702,55.179234,343.5675,306.14267,29.209871,37.424847,0.52860534,0.47139463,0.89192539,0.10807458,0.67291462,0.59961396,299.75772,1.0114875,0.080459066,3.6754639,1.6383746,1.0425566,283.07812
mol3723,Cl.Oc1c(OC)c(OC)cc2CCNCc21,247.5,7,1,0,0,2.5613117,7.5449047,334,25,6,32,53.191364,1.6622301,16,5,0.15625,6,32,0,5,0.15625,26,0,10.187125,7.1986704,4.9399157,2.784457,0,245.70599,16,0,0,11,1,0,0,1,3,0,0,16,10.836499,7.7151785,7.2743869,3.4663265,0,0.54356444,5,76,5.9604645e-08,1.5789597,-1.5789597,0.13770704,0.22606152,104.18082,29.857702,41.967934,0,10.324173,0,0,23.164757,0,36.07946,0,0,0,12.911943,0.91010714,0.27914834,0.049952045,0.089892857,0.72085166,0.039940812,235.25067,72.156158,12.911943,23.236116,186.33063,10.324173,1.579,-1.579,1.579,-1.579,0.13742875,0.22609246,0.91010714,0.27914834,0.049952045,0.089892857,0.72085166,0.039940812,235.25067,72.156158,12.911943,23.236116,186.33063,10.324173,0.13742875,0.22609246,14.0625,6.0743804,2.6514049,13.188654,5.6711297,2.4669795,4.6746602,35.714687,22.403313,6.4808331,2,0,0,2,9,0,0,0,0,189.11862,30.38307,19.249496,2.1234701,65.395752,0,0,18.439579,6.37115,89.636139,0,17.643185,0,86.671356,6.3791499,0,47.385002,18.01075,22.101435,0,54.951168,18.439579,123.26923,50.720001,0.78764319,258.48679,311.9509,2.07374,2.8604205,-137.50349,-792.15332,-118.16122,-8.93964,8.93964,0.0218,61.645298,9.5307283,6.1978092,37.930408,0.092696458,-3.7086232,0.85169762,5.3632441,4.405633,7.8765221,31.732599,2.6653724,-137.12096,-779.90887,-120.54494,-8.9984703,8.9984703,-0.28172001,0.74856436,3044.0574,3.5198045,2.5822413,-126.19511,-776.65955,-115.98233,-9.04146,9.04146,0.0028200001,478.7074,331.94775,139.08984,427.08215,51.625244,524.14551,219.62286,192.85791,304.52264,0.69342518,0.29055294,0.89215702,0.107843,1.0949184,0.45878309,279.10608,1.0512892,0.086388148,2.8727028,1.8445742,0.84434086,233.71875
mol2007,[nH0]1c2ccccc2[nH0](c2ccccc2NCc2ccccc2)c1c1ccccc1,159.5,13,0.46153846,0.85714287,7,3.43132,9.452466,2165,46,27,50,62.987823,1.2597564,21,5,0.09259259,28,54,0,5,0.09259259,26,0,15.993839,14.599412,9.8012085,8.0796213,0,375.47501,29,0,0,26,0,0,0,3,0,0,0,33,19.468044,17.47648,14.398979,11.674234,0,0.39679351,6.044394,156,1.3067938,1.8057745,-1.8057745,0.081062861,0.16094649,30.631187,96.875603,19.809576,0,0,0,0,51.228157,171.56865,0,0,5.6825762,0.13689101,0,0.9845199,0.60813093,0.015480079,0.015480079,0.39186904,0,370.11319,228.61627,5.8194671,5.8194671,147.31636,0,1.807,-1.8049999,1.807,-1.8049999,0.080796897,0.16121884,0.9845199,0.60813093,0.015480079,0.015480079,0.39186904,0,370.11319,228.61627,5.8194671,5.8194671,147.31636,0,0.080796897,0.16121884,20.877869,10.08,4.7689595,13.903122,6.6061068,3.0886621,3.1670866,63.062653,26.917347,11.84788,1,0,0,1,21,5.6825762,0,0,5.6825762,309.2695,37.988766,0,6.5710001,0,36.695374,0,0,3.185575,0,0,330.13583,0,21.196325,12.04797,0,18.684622,0,3.185575,33.326015,336.01691,0,0,29.85,0.679721,375.93265,552.39575,6.7589998,3.1242552,-183.66556,-1557.5336,164.55765,-8.3991804,8.3991804,-0.26012,107.58459,10.411664,0.77418602,64.704735,0.077598825,0.17685795,0.45199183,7.310854,0.33744854,24.627745,63.930546,3.6244907,-183.8445,-1546.1495,138.28238,-8.5288095,8.5288095,-0.27023,0.33142275,5681.312,3.8898585,3.6033187,-168.62015,-1528.1683,131.25845,-8.5588598,8.5588598,-0.42849001,647.14453,372.5304,274.61414,634.3125,12.832063,673.16241,495.67853,97.916237,177.48387,0.57565254,0.42434746,0.98017126,0.019828744,1.0402042,0.76594716,409.68997,0.96426302,0.22377521,3.3895426,2.123986,1.6034192,389.39062
mol2139,O=C(NCCc1ccc(OCc2ccccc2)c(OC)c1)C=Cc1ccc(OCc2ccccc2)c(OC)c1,164,25,0.47999999,0.92307693,13,4.3974853,10.222954,6838,55,24,72,99.694946,1.384652,33,16,0.21333334,24,75,2,17,0.22666667,49,0,22.261974,19.720732,12.786799,9.7687788,0,523.62897,39,0,0,33,0,0,0,1,5,0,0,42,27.288036,22.752502,19.139692,13.606888,0,0.30819827,6.3923173,192,1.057516,2.9617841,-2.9617841,0.082684502,0.11889875,92.504089,149.33339,33.834076,8.6190128,12.949531,0,0,78.80999,147.05885,0,0,0,13.566921,10.151916,0.93294346,0.45642829,0.043375332,0.067056522,0.54357171,0.023681188,510.15942,249.58768,23.718836,36.668365,297.24011,12.949531,2.9630001,-2.9579999,2.9630001,-2.9579999,0.082686469,0.11899932,0.93294346,0.45642829,0.043375332,0.067056522,0.54357171,0.023681188,510.15942,249.58768,23.718836,36.668365,297.24011,12.949531,0.082686469,0.11899932,31.925171,17.840193,10.970818,23.583958,13.066815,7.9862037,7.9017234,85.194168,45.35783,15.529885,1,0,0,1,28,13.566921,0,0,5.6825762,444.92886,56.798634,0,6.7666702,62.010303,5.2587838,23.862217,18.439579,12.7423,89.636139,0,299.93414,17.643185,62.826229,15.36937,23.862217,43.99955,18.01075,33.716011,0,360.65506,41.341545,70.767738,66.019997,0.70016611,546.82776,747.86395,6.6984801,3.0089021,-281.24091,-2294.052,-63.63295,-8.5020704,8.5020704,-0.36596999,135.91037,28.258381,3.0543811,91.520195,0.06964796,-8.736886,1.6568322,7.4697943,0.43155631,6.9355273,88.465813,2.6349103,-281.91666,-2275.9626,-67.241997,-8.5007,8.5007,-0.41387001,0.41633272,35439.656,8.2268372,2.7633786,-262.17526,-2261.8254,-60.889198,-8.6618099,8.6618099,-0.47988999,949.98505,632.18103,317.80405,895.55536,54.429699,1873.1523,940.06433,314.37698,933.08801,0.66546416,0.33453584,0.94270468,0.057295322,1.9717703,0.98955697,592.63721,0.98585755,0.017164582,8.3516626,1.4033287,1.094182,531.14062
mol2305,ClC(=O)C=Cc1ccc(cc1)C=CC(Cl)=O,170.5,11,0.45454547,0.83333331,6,3.2600389,7.6362495,536,17,6,24,39.01955,1.6258146,8,4,0.16666667,6,24,4,6,0.25,14,0,9.7030859,6.6188021,5.184876,3.6427345,1,255.09999,16,0,0,12,2,0,0,0,2,0,0,16,11.966255,7.9662552,7.5753875,5.2659864,0,0.54356444,5,72,2.1030416,0.997926,-0.997926,0.24575175,0.27519193,0,34.123089,0,0,21.539452,0,0,88.090782,73.529427,0,0,0,27.133842,0,0.80085927,0.77226365,0.11101473,0.19914071,0.22773635,0.088125989,195.74329,188.75404,27.133842,48.673294,55.66254,21.539452,0.99599999,-0.99800003,0.99599999,-0.99800003,0.24598393,0.27555111,0.80085927,0.77226365,0.11101473,0.19914071,0.22773635,0.088125989,195.74329,188.75404,27.133842,48.673294,55.66254,21.539452,0.24598393,0.27555111,14.0625,7.3499999,6.3699999,11.512707,5.9306903,5.0841603,4.2673936,32.418343,11.501656,6.5959787,2,0,0,0,12,27.133842,0,0,0,190.04893,21.539452,0,3.2437999,0,12.005285,47.724434,0,6.37115,0,0,105.85911,35.286369,78.297287,6.6230001,47.724434,0,0,6.37115,0,105.85911,47.291653,78.297287,34.139999,0.85629565,244.41658,297.91113,4.348,0.10267425,-131.54033,-622.29175,-26.83676,-9.6485996,9.6485996,-1.7245899,39.527527,8.366766,-0.61946869,28.218742,0.00028160558,-4.2610302,-1.2860125,3.3454297,0.51352572,0.88231993,28.838211,0.10421612,-130.06604,-616.4433,-34.429691,-9.6916304,9.6916304,-1.88001,0.00035300545,5539.2695,4.6598401,0.30999839,-119.87986,-608.57916,-32.365768,-9.6934299,9.6934299,-1.76319,475.16833,130.60004,344.5683,380.0282,95.140137,130.07764,343.87918,213.96826,213.80153,0.27485004,0.72514999,0.79977596,0.20022406,0.27375063,0.72369969,256.75296,1.1095073,3.3686065e-06,3.5593498,1.2952895,0.0065327468,229.92188
mol614,O=[N+]([O-])c1ccccc1C(=Cc1ccccc1)C(=O)OCC,95,9,0.44444445,0.80000001,5,3.0356522,8.6690264,1022,32,12,37,56.659546,1.5313392,15,7,0.18421052,12,38,3,8,0.21052632,23,0,12.060816,9.9806099,6.8081694,5.522491,0,297.31,22,0,0,17,0,0,0,1,4,0,0,23,15.949383,11.664926,10.630229,7.6565967,0,0.4530769,5.523562,106,2.0760229,1.6503884,-1.6503884,0.17850837,0.18885906,25.051062,74.581039,0,0,0,21.408051,0,45.466026,85.784325,0,0,0,47.497971,2.503756,0.76377237,0.59959227,0.16540857,0.23622763,0.40040776,0.070819058,230.88245,181.25208,50.001724,71.409775,121.04015,21.408051,1.652,-1.65,1.652,-1.65,0.17857143,0.18909091,0.76377237,0.59959227,0.16540857,0.23622763,0.40040776,0.070819058,230.88245,181.25208,50.001724,71.409775,121.04015,21.408051,0.17857143,0.18909091,18.340265,9.333333,5.2631578,12.696627,6.3376231,3.5239317,3.6575651,44.229897,20.528105,8.3609343,1,0,0,0,16,13.566921,0,0,0,220.20552,57.842854,0,3.6984999,0,14.83108,34.862103,71.861267,6.37115,0,0,161.97423,17.643185,36.082764,8.4042397,41.94772,0,50.935009,6.37115,5.9423227,158.78867,46.314907,33.326015,72.120003,0.75110477,302.29224,395.83026,4.4710002,4.1446624,-167.69568,-1133.9202,-10.28722,-9.5576296,9.5576296,-0.84267998,68.485413,7.7701645,-2.1871979,39.567471,0.034006141,-4.3489566,1.1053392,3.461333,0.24151777,16.547094,41.754669,4.1289868,-168.09531,-1122.2832,-2.0722201,-9.4240303,9.4240303,-0.97092998,1.1844125,3327.2446,3.3453197,4.4171243,-155.15912,-1112.71,-22.48485,-9.6308098,9.6308098,-0.96626002,538.67078,310.686,227.9848,458.53278,80.138039,513.2533,376.17493,82.701202,137.07837,0.57676417,0.42323586,0.85123003,0.14876997,0.95281434,0.69833916,325.29684,1.0394318,0.2045944,2.9573629,2.0500596,1.3376777,286.03125
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mol3339,O=C1CCC2(C)C(CCC3C4CCC(O)(C#C)C4(C)CCC32)C1,220.5,11,0.45454547,0.83333331,6,3.0615723,8.7692938,1034,51,0,53,62.134399,1.1723472,30,4,0.071428575,0,56,1,5,0.089285716,54,1,14.606174,13.750712,9.5581064,9.1303759,0,314.46899,23,0,0,21,0,0,0,0,2,0,0,26,16.457819,14.457819,10.839101,9.7617502,0,0.46357921,5.7004399,138,1.6303829,1.4131907,-1.4131907,0.14959541,0.26605591,136.83344,0,12.723906,0,10.324173,0,0,60.909191,53.303848,25.854858,0,0,13.566921,7.7675405,0.90146214,0.50236684,0.066403769,0.098537885,0.49763316,0.032134116,289.62524,161.40236,21.334461,31.658634,159.88152,10.324173,1.414,-1.4119999,1.414,-1.4119999,0.14922206,0.26628897,0.90146214,0.50236684,0.066403769,0.098537885,0.49763316,0.032134116,289.62524,161.40236,21.334461,31.658634,159.88152,10.324173,0.14922206,0.26628897,16.467455,5.2471604,2.0828402,14.883497,4.7196002,1.8665907,3.0540938,58.567791,33.754211,9.1069298,2,0,0,1,20,13.566921,0,0,0,255.14445,8.458519,13.566921,3.962508,25.385227,5.6876111,23.862217,17.030573,49.131367,0,0,0,169.81564,66.652031,9.0516796,23.862217,25.385227,17.643185,17.030573,0,169.81564,37.175793,66.652031,37.299999,0.67019218,321.28387,469.22211,4.026,1.8523031,-162.29749,-1388.6185,-66.68885,-10.24874,10.24874,0.89832002,100.99413,21.977276,-1.6068783,46.224922,0.099444628,-4.4281487,0.39956233,9.9679899,0.12985973,22.324928,47.831802,2.0273876,-162.72495,-1369.9819,-12.33441,-10.5588,10.5588,0.70643002,0.32790074,4050.6648,3.5890064,1.904442,-153.42299,-1370.3809,-63.46257,-10.44748,10.44748,0.83362001,528.57355,366.62903,161.94453,457.98456,70.588989,518.41345,228.66568,204.68449,289.74777,0.69361967,0.3063803,0.86645383,0.1335462,0.98077828,0.43260899,346.96527,0.9364422,0.18820463,3.0037899,1.586791,1.303121,335.8125
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mol4069,Nc1ccc(N=Nc2ccc(N=Nc3ccc(N=Nc4ccc(N=Nc5ccc(N)cc5)cc4)cc3)cc2)cc1,292,29,0.48275861,0.93333334,15,4.5820904,10.269689,7990,55,30,64,93.534904,1.4614829,24,10,0.14705883,30,68,4,14,0.20588236,34,0,21.279415,16.547005,12.273041,9.1068363,0,524.59198,40,0,0,30,0,0,0,10,0,0,0,44,27.572493,19.915638,19.585653,13.164966,0,0.30726835,6.4594316,204,0.85234922,2.4893386,-2.4893386,0.049780596,0.12141925,13.399102,138.90413,34.476051,0,0,0,0,245.09808,0,75.368317,0,0,0,13.302238,0.9744457,0.64118713,0.025554303,0.025554303,0.35881284,0,507.24567,333.76865,13.302238,13.302238,186.77928,0,2.4860001,-2.48,2.4860001,-2.48,0.049879324,0.1217742,0.9744457,0.64118713,0.025554303,0.025554303,0.35881284,0,507.24567,333.76865,13.302238,13.302238,186.77928,0,0.049879324,0.1217742,31.425619,16.740786,10.903673,20.427471,10.75094,6.943336,5.4903631,79.803032,30.196968,15.344121,8,0,0,2,20,75.368317,0,0,35.484978,316.16989,66.995514,0,10.5126,65.794373,0,0,0,0,133.30406,0,352.86368,0,27.567476,15.77388,0,133.30406,0,0,27.567476,418.65805,0,0,150.92,0.73463833,520.54791,714.08197,8.5860004,2.1385741,-270.2886,-2060.5483,336.2832,-8.5122099,8.5122099,-0.83736002,131.59935,10.502275,-6.0573988,73.724937,0.073304199,-0.31623933,-0.38675413,7.7949705,0.69935256,39.890617,79.782333,1.2122825,-270.60861,-2067.9834,266.77081,-8.77176,8.77176,-0.70212001,0.04565727,42845.168,9.0373287,1.9668683,-240.21756,-2019.4645,294.44775,-8.5678301,8.5678301,-0.68659002,952.35614,525.62244,426.7337,931.28558,21.070551,1306.6974,1058.2996,98.888702,248.39772,0.55191791,0.44808209,0.97787535,0.022124656,1.3720679,1.1112436,567.39557,1.0336469,0.0092855981,9.4481134,1.1031846,0.91043735,507.51562
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mol2095,O=C1C(=CN(OC(=O)C)c2ccccc2)C2CCC1(C)C2(C)C,163,9,0.44444445,0.80000001,5,3.039892,8.7853031,1113,40,6,46,64.576416,1.4038351,23,8,0.16666667,6,48,3,9,0.1875,39,0,14.127624,12.455666,8.0652628,6.7885108,1,313.397,23,0,0,19,0,0,0,1,3,0,0,25,16.828062,13.543606,10.770693,8.0579138,0,0.45137304,5.643856,128,1.7524992,1.4318695,-1.4318695,0.19302218,0.20375161,116.91325,25.592316,0,8.458519,0,14.708499,0,41.912434,93.007744,0,0,5.9023595,27.133842,0,0.85689282,0.50342268,0.099020787,0.14310718,0.49657732,0.044086397,285.88425,167.95638,33.036201,47.744701,165.67258,14.708499,1.436,-1.432,1.436,-1.432,0.19220056,0.20391062,0.85689282,0.50342268,0.099020787,0.14310718,0.49657732,0.044086397,285.88425,167.95638,33.036201,47.744701,165.67258,14.708499,0.19220056,0.20391062,17.811199,6.3786983,2.909091,14.166964,5.0171752,2.2688081,3.0903537,52.282238,29.635761,8.9199734,2,0,0,0,16,27.133842,0,0,0,253.00984,35.768929,0,3.8801999,5.7386465,13.433075,58.943195,0,4.4107962,3.185575,0,105.43027,37.736813,136.06081,8.8388996,58.943195,0,10.149443,3.185575,2.7567475,143.16708,13.433075,133.30406,46.610001,0.70816624,333.62897,442.54721,2.5350001,1.4012494,-169.45242,-1314.7524,139.71693,-8.3346701,8.3346701,0.21638,262.50229,155.05525,-0.40450412,64.022942,0.12914555,-2.7961111,-2.3918474,32.190445,0.13552161,13.913022,64.344116,1.7521007,-169.92984,-1296.8778,144.18629,-8.8211002,8.8211002,0.10223,0.57957429,3849.1348,3.5045652,8.1228228,-157.95296,-1289.5151,60.286789,-5.9828,5.9828,-1.56358,559.52216,383.0871,176.43506,506.04901,53.473137,550.11304,252.655,206.65204,297.45807,0.6846683,0.31533167,0.90443069,0.095569298,0.98318374,0.45155495,349.86084,0.98392975,0.16049936,3.2327385,1.9817052,1.2951118,318.51562
mol400,O=C1OC(O)C(C)=C1C,81.5,4,0.25,0.33333334,3,1.8520451,6.0431309,80,11,0,17,25.222206,1.4836591,8,3,0.17647059,0,17,2,3,0.17647059,15,0,5.3410606,4.0773501,2.6908245,1.7886752,0,128.127,9,0,0,6,0,0,0,0,3,0,0,9,7.0165076,4.309401,4.1258979,2.1547005,0,0.7642045,4.1699252,44,2.5942118,0.98106819,-0.98106819,0.29773563,0.37015498,27.800856,4.2653861,0,11.154908,10.324173,14.708499,0,39.703896,0,0,0,0,16.070677,7.7675405,0.62919277,0.48212498,0.18087217,0.37080726,0.51787502,0.18993509,82.925049,63.54211,23.838217,48.870888,68.253822,25.032671,0.98199999,-0.98000002,0.98199999,-0.98000002,0.29735234,0.37040818,0.62919277,0.48212498,0.18087217,0.37080726,0.51787502,0.18993509,82.925049,63.54211,23.838217,48.870888,68.253822,25.032671,0.29735234,0.37040818,7.1111112,2.3195267,1.125,5.7677083,1.82582,0.86006403,1.1700886,18.300344,11.619656,3.1526411,2,0,0,1,5,13.566921,0,0,0,77.942474,17.212255,13.566921,0.198,25.385227,7.7454643,43.388607,0,0,6.37115,0,0,0,66.652031,3.0472801,34.862103,25.385227,0,14.897653,0,0,7.7454643,66.652031,46.529999,0.79564303,131.79593,161.03578,0.072999999,3.9124942,-79.782806,-337.07605,-119.68418,-10.30634,10.30634,-0.46066999,-0.61169696,6.0767918,-1.8217089,1.5062573,0.0027062194,-4.4875259,0.068830006,0.10008422,0.17809878,-8.3663664,3.3279662,4.0112476,-80.121902,-336.15643,-127.1872,-10.59486,10.59486,-0.64445001,0.6904043,508.34842,1.9918673,4.0549235,-74.397919,-330.40125,-124.14773,-10.31837,10.31837,-0.44297001,295.29584,181.45186,113.84397,177.55043,117.74541,178.18573,111.56709,67.607887,66.618629,0.61447483,0.38552517,0.60126287,0.3987371,0.6034143,0.37781465,148.44942,1.0545431,0.11100464,1.7701468,1.438867,0.58976614,121.5
mol1009,O=[N+]([O-])c1cccc2c1CC2=O,116,6,0.5,1,3,2.3758802,6.8732433,185,16,6,17,29.122341,1.7130789,5,1,0.055555556,6,18,2,1,0.055555556,10,0,6.1111159,4.4391575,3.4940031,2.7011237,0,163.132,12,0,0,8,0,0,0,1,3,0,0,13,8.7151785,5.1378284,5.6983771,3.6329932,0,0.68129086,4.7004399,64,2.0249369,0.91357225,-0.91357225,0.30138275,0.31929055,33.904068,16.824192,0,8.458519,0,6.6995511,0,0,24.509808,0,0,0,47.497971,0,0.60696274,0.52219617,0.3444525,0.39303723,0.47780383,0.048584752,83.696587,72.007774,47.497971,54.197521,65.88633,6.6995511,0.91399997,-0.91399997,0.91399997,-0.91399997,0.30087528,0.31947485,0.60696274,0.52219617,0.3444525,0.39303723,0.47780383,0.048584752,83.696587,72.007774,47.497971,54.197521,65.88633,6.6995511,0.30087528,0.31947485,8.5917158,3.0470915,1.3313609,5.7455287,1.9535875,0.82546198,0.93536609,20.919966,7.6800351,4.0820527,1,0,0,0,7,13.566921,0,0,0,71.679092,49.089119,0,1.33357,0,12.773228,0,50.935009,30.233366,18.868406,0,52.929554,0,2.7567475,4.11309,30.947832,0,50.935009,6.37115,2.7567475,71.797958,5.6876111,0,62.889999,0.86352938,137.8941,188.91309,1.472,3.5961328,-97.816765,-440.65057,39.871861,-10.57153,10.57153,-1.38366,39.655552,22.443026,-2.8388984,17.11685,2.683548e-05,-5.9659014,-2.4426913,2.8397732,0.031198818,-0.30143189,19.95575,3.8580725,-98.073181,-439.55652,30.186819,-10.46675,10.46675,-1.51838,0.76859528,938.08405,2.3980117,3.6287613,-89.481125,-427.63864,13.49826,-10.59979,10.59979,-1.4102401,321.05536,171.76416,149.2912,201.81474,119.24062,156.99245,136.45215,22.472971,20.540297,0.5349986,0.4650014,0.62859797,0.37140203,0.48898873,0.42501128,161.69548,1.1717675,0.028280742,1.8234508,1.7006047,0.30664751,139.21875
mol3314,O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[N+]12(CC=CC1)CC=C(C)C2,219.5,6,0.5,1,3,2.5150456,8.1883116,515,35,6,42,76.222488,1.8148211,16,4,0.093023255,6,43,5,4,0.093023255,32,0,13.861771,9.2151785,7.5903082,4.3550072,0,364.314,26,0,0,15,0,0,0,4,7,0,0,27,19.482763,10.250712,12.149172,5.6935067,0,0.40176207,5.7548876,132,9.5868016e-09,2.8189034,-2.8189034,0.10073838,0.29077902,21.254677,92.04393,52.769299,0,0,20.098654,0,57.720928,0,0,0,0,101.79314,13.566921,0.62293768,0.48178753,0.32111579,0.37706232,0.51821244,0.055946529,223.78883,173.08099,115.36006,135.45872,186.16656,20.098654,2.8169999,-2.816,2.8169999,-2.816,0.10081647,0.29119319,0.62293768,0.48178753,0.32111579,0.37706232,0.51821244,0.055946529,223.78883,173.08099,115.36006,135.45872,186.16656,20.098654,0.10081647,0.29119319,22.29081,9.4674559,5.75,16.708609,7.0086179,4.2187777,4.5040097,47.082687,24.857311,8.6414061,0,1,1,0,14,13.566921,13.566921,0,0,203.94159,130.35031,0,2.8879001,0,21.256849,42.683342,226.56334,0,3.185575,0,88.215919,0,41.596256,8.9163103,63.940193,0,152.80502,3.185575,8.2702427,88.215919,73.758316,33.326015,160.52,0.86274749,359.24756,422.27188,2.1300001,34.768787,-225.41121,-1504.8033,87.001587,-8.04249,8.04249,-1.84068,94.648842,30.066792,10.901752,50.16703,0.62743646,-89.34259,-0.86868703,7.0873508,17.012465,7.5689197,39.265278,34.744705,-226.07793,-1495.7319,111.71815,-7.9905901,7.9905901,-2.0747299,9.5515718,7790.0811,4.6241622,34.465183,-204.58202,-1471.0648,15.48675,-8.25208,8.25208,-2.1366999,606.92493,302.59616,304.3288,354.99106,251.93387,852.41333,856.98987,1.732644,4.5765295,0.49857262,0.50142741,0.58490109,0.41509891,1.404479,1.4120195,372.88293,1.1685508,0.056551144,4.3327327,1.5549631,1.0303448,311.76562
mol4134,Clc1ccc(c(Cl)c1)C1Nc2[nH0]c([nH0][nH0]2C(N)=C1C#N)C(F)(F)F,306,11,0.45454547,0.83333331,6,3.1959076,8.8980341,1250,42,11,31,63.558224,2.0502653,7,4,0.12121212,11,33,1,4,0.12121212,20,1,13.077286,6.809401,7.1352153,3.0653841,0,375.14099,24,0,0,13,2,3,0,6,0,0,0,26,17.645901,7.9472294,11.218564,4.16325,0,0.43739632,5.7004399,132,1.7759404,2.0270014,-2.0270014,0.22401091,0.14100677,9.0394926,42.715549,37.0476,0,15.681574,11.190562,9.0455017,26.718348,71.4188,9.4210396,59.150974,0.13689101,6.6511192,0,0.85679692,0.58178073,0.022761948,0.14320305,0.41821927,0.1204411,255.5118,173.49716,6.7880106,42.70565,124.72028,35.917641,2.0250001,-2.026,2.0250001,-2.026,0.22419754,0.14116485,0.85679692,0.58178073,0.022761948,0.14320305,0.41821927,0.1204411,255.5118,173.49716,6.7880106,42.70565,124.72028,35.917641,0.22419754,0.14116485,18.781065,6.9575,3.6183696,15.270125,5.6027179,2.8936732,3.5647585,40.178551,16.061449,8.0573988,3,0,0,2,15,32.846104,0,0,23.425066,191.81642,38.062698,0,3.8809841,32.897186,53.235859,0,47.661102,5.513495,3.185575,7.7595162,62.258686,3.9819686,125.07672,8.1774101,0,111.1648,7.7595162,29.282785,62.136166,52.929554,0,78.297287,92.550003,0.99911582,298.21744,375.47296,2.25176,2.8435135,-225.5862,-1346.0452,10.69512,-9.2606401,9.2606401,-1.07935,46.385445,12.618895,0.65161598,30.087149,0.013957254,-4.1178746,-0.71820194,5.3639002,0.87413245,-0.98025507,29.435532,3.636447,-223.30612,-1339.9658,-34.958172,-9.7308702,9.7308702,-1.29137,0.5057714,6003.9893,4.0005774,3.5437474,-198.33937,-1298.1696,-27.14587,-9.4930096,9.4930096,-1.57622,531.7193,179.52859,352.1907,498.32373,33.395576,363.54541,713.53839,172.66211,349.99298,0.3376379,0.6623621,0.93719321,0.062806778,0.68371677,1.3419456,314.67114,1.3351698,0.11796612,3.2273455,1.6383176,1.1084704,280.96875
mol1138,P(CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,121,10,0.5,1,5,3.1657412,9.2752066,1732,40,24,49,58.916882,1.2023853,22,6,0.11538462,24,52,0,6,0.11538462,28,0,16.937393,14.254112,12.223383,7.6427345,1,384.39899,27,0,0,25,0,0,0,0,0,2,0,30,18.313345,17.158644,13.415816,11.265986,0,0.41024774,5.9068904,138,1.4990442,1.5621666,-1.5621666,0.095061988,0.044061083,8.5307722,85.307716,20.475479,0,0,0,0,0,271.75662,0,0,0,0,0,1,0.70390397,0,0,0.29609603,0,386.07059,271.75662,0,0,114.31397,0,1.5700001,-1.561,1.5700001,-1.561,0.09490446,0.044202436,1,0.70390397,0,0,0.29609603,0,386.07059,271.75662,0,0,114.31397,0,0.09490446,0.044202436,20.280001,10.683761,5.5384617,15.937399,8.3130827,4.2777925,4.9069967,65.929443,35.270554,12.471572,0,0,0,0,27,0,0,0,0,370.4111,0,0,5.2097001,1.4256408,0,0,13.210076,0,0,0,352.86368,0,47.297157,12.3011,0,0,0,0,1.4256408,352.86368,13.210076,47.297157,27.18,0.69146788,386.07059,555.91736,5.5219998,1.6379411,-162.83678,-1351.0812,151.85629,-8.2659798,8.2659798,0.20698,84.059044,5.198575,1.4451302,59.346737,0.022266779,-0.89555752,-1.2106422,7.9501982,0.24414694,12.75191,57.901608,1.7491134,-165.62701,-1341.4437,56.088089,-9.1114502,9.1114502,0.035069998,0.067520767,6064.5991,3.9720063,1.1596111,-153.52718,-1300.5095,123.79272,-8.6282701,8.6282701,0.04611,676.49951,384.0874,292.41211,676.49951,0,603.01721,456.45529,91.675285,146.5619,0.56775707,0.4322429,1,0,0.89137864,0.67473119,426.44492,0.95310462,0.38030508,3.3385797,2.1785884,2.0588646,403.3125
mol679,O=C(OCC)C(C(=O)C)C(=O)c1ccc(cc1)C(=O)C(C(=O)OCC)C(=O)C,99,15,0.46666667,0.875,8,3.6177676,9.315424,2208,45,6,50,73.646751,1.4729351,22,16,0.31999999,6,50,6,16,0.31999999,38,0,16.144302,12.878315,8.6779747,6.4676313,1,390.388,28,0,0,20,0,0,0,0,8,0,0,28,21.430357,14.016144,13.149172,7.8685741,0,0.37123233,5.8073549,132,2.7216585,2.6248603,-2.6248603,0.10673139,0.11985996,55.601711,72.55645,0,33.834076,0,29.416998,0,74.990707,49.019615,0,0,0,81.401527,5.0075121,0.71175265,0.52365452,0.21503954,0.28824738,0.47634548,0.073207825,286.00256,210.41936,86.409035,115.82603,191.40924,29.416998,2.622,-2.628,2.622,-2.628,0.10678871,0.11986301,0.71175265,0.52365452,0.21503954,0.28824738,0.47634548,0.073207825,286.00256,210.41936,86.409035,115.82603,191.40924,29.416998,0.10678871,0.11986301,26.035715,12.639889,7.3350697,19.335295,9.2758188,5.3373652,6.4053817,56.285446,33.630554,10.095863,6,0,0,0,14,81.401527,0,0,0,233.81888,68.258591,0,1.5886,0,38.241371,117.44864,41.852516,62.917175,0,0,70.572739,0,133.30406,9.6710997,165.17308,0,8.8215923,6.37115,0,70.572739,80.093887,133.30406,120.88,0.78191108,401.82858,499.27414,0.83200002,6.9634233,-235.31494,-1691.5726,-278.97385,-10.34109,10.34109,-1.21245,53.781685,9.0410738,-6.6201248,37.437511,0.14742698,-3.004349,1.4352021,3.3512428,0.88572228,2.3692265,44.057636,6.4955039,-236.11938,-1668.1038,-267.1257,-10.13623,10.13623,-1.28787,1.4798782,9114.7803,4.8319774,6.7100725,-219.33484,-1665.9749,-287.58768,-10.39528,10.39528,-1.2103699,677.72656,385.23764,292.48895,522.4928,155.2338,1010.0931,768.66095,92.748688,241.43213,0.56842631,0.43157366,0.77094924,0.22905077,1.4904139,1.1341755,416.86758,1.0735083,0.082173839,5.0075917,1.4965894,1.4354751,363.65625
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mol3381,Clc1ccc(Nc2[nH0]c(N)[nH0][nH0]c2c2ccccc2)c(Cl)c1,222.5,11,0.45454547,0.83333331,6,3.180779,8.6409597,1049,33,18,33,56.198257,1.7029775,11,4,0.11428571,18,35,0,4,0.11428571,17,0,12.80558,8.1188021,7.1657133,4.1487174,0,332.194,22,0,0,15,2,0,0,5,0,0,0,24,15.526733,9.6983061,10.63103,5.9494896,0,0.46637034,5.5849624,114,1.625878,1.531087,-1.531087,0.14413333,0.17581575,13.427837,38.642834,43.747154,0,15.681574,0,0,36.764713,120.43842,18.842079,0,5.8194671,6.6511192,0,0.90616423,0.62835413,0.041566517,0.093835786,0.37164584,0.052269269,271.86304,188.51579,12.470587,28.152161,111.4994,15.681574,1.53,-1.53,1.53,-1.53,0.14444445,0.175817,0.90616423,0.62835413,0.041566517,0.093835786,0.37164584,0.052269269,271.86304,188.51579,12.470587,28.152161,111.4994,15.681574,0.14444445,0.175817,16.84375,7.7134986,4.3083901,13.434649,6.0814471,3.368345,3.7137322,43.594723,15.505277,8.7185631,3,0,0,2,13,24.524654,0,0,23.425066,196.87988,40.27124,0,4.2238002,32.897186,68.122292,0,0,0,0,0,154.089,0,85.281052,9.0100098,0,50.111546,0,0,37.938046,174.04266,0,78.297287,76.720001,0.84388316,300.0152,393.64929,4.5025301,2.5385976,-167.02731,-1071.9469,122.34241,-8.6649504,8.6649504,-0.57915998,83.291039,15.292948,-1.0071217,42.809601,0.21582316,-2.60061,-1.4110866,6.4796505,0.54710519,19.904104,43.816723,2.6073647,-165.50542,-1064.3624,90.22197,-9.0999203,9.0999203,-0.90726,0.44842345,4661.8491,3.7461333,2.3903561,-146.97389,-1042.2332,102.16121,-8.7095299,8.7095299,-0.81163001,537.55353,243.53618,294.01736,508.67416,28.879368,372.61035,449.84656,50.481171,77.236191,0.45304546,0.54695457,0.94627631,0.053723708,0.69315952,0.83684045,318.94412,1.1461759,0.11425784,3.0395625,2.1963263,1.0274343,289.82812
mol2281,O=C1OC(=NC1=Cc1oc(cc1)c1ccccc1OC)c1ccccc1,169.5,14,0.5,1,7,3.6007385,9.0809612,1833,38,17,41,60.817608,1.4833562,15,5,0.11363637,17,44,3,6,0.13636364,24,0,14.00841,11.928204,8.0562744,5.9760675,0,345.354,26,0,0,21,0,0,0,1,4,0,0,29,17.93251,14.104083,12.741515,8.5993195,0,0.42228913,5.8579812,138,1.2708448,2.0454187,-2.0454187,0.155818,0.22258343,41.66964,72.439308,23.61659,12.949531,0,0,14.708499,49.019615,85.784325,0,0,5.6825762,16.070677,5.0075121,0.87316263,0.49415985,0.081850149,0.12683739,0.50584018,0.044987235,285.479,161.56471,26.760765,41.469265,165.38358,14.708499,2.0469999,-2.046,2.0469999,-2.046,0.1558378,0.22238514,0.87316263,0.49415985,0.081850149,0.12683739,0.50584018,0.044987235,285.479,161.56471,26.760765,41.469265,165.38358,14.708499,0.1558378,0.22238514,19.322235,9,4.54321,13.041914,5.9703894,2.9766252,2.9948194,51.269894,24.424105,9.8158178,2,0,0,0,15,19.249496,0,0,0,229.77745,67.244408,0,4.2996998,10.999887,12.560065,34.862103,0,8.6343956,64.433495,0,202.70943,17.643185,5.2434282,9.7743998,44.36945,27.785418,0,16.634571,8.6343956,194.07503,30.203249,35.383869,61.029999,0.74942702,326.94827,460.82404,4.454,2.2655299,-189.90594,-1277.1918,9.1075697,-8.3119497,8.3119497,-1.36527,74.494698,24.236946,-2.1196356,42.89518,0.0374403,-3.2916424,-0.049721848,4.443367,0.51515108,2.9314876,45.014816,1.9162763,-190.34103,-1271.6061,-31.95833,-8.3136301,8.3136301,-1.26994,0.27690399,8562.3203,4.9792447,1.8891461,-175.73274,-1253.1183,-19.69582,-8.4429903,8.4429903,-1.39694,618.61682,384.60623,234.0106,554.90698,63.709839,787.289,478.78568,150.59564,308.5033,0.62171966,0.37828034,0.89701241,0.10298757,1.2726601,0.7739616,356.11865,1.0495088,0.010256277,5.335887,1.677707,0.5403828,329.0625
mol2638,Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4ccccc4)C3C2=O)c1,184.5,12,0.5,1,6,3.327693,9.1215162,1577,46,12,36,65.839371,1.8288714,10,3,0.07692308,12,39,4,3,0.07692308,23,0,14.56871,9.7735023,8.4070454,5.3480763,0,389.194,26,0,0,18,2,0,0,2,4,0,0,29,18.421921,11.430357,12.486071,7.2828231,0,0.42228913,5.8579812,144,1.5055002,1.9909933,-1.9909933,0.13414328,0.14328015,10.993672,49.607773,6.6995511,4.9049287,21.408051,12.949531,0,36.764713,120.43842,10.885262,0,5.9023595,40.700764,0,0.7479862,0.66828996,0.14506581,0.25201383,0.33171001,0.106948,240.29431,214.69151,46.603123,80.960701,106.56351,34.357582,1.99,-1.99,1.99,-1.99,0.13417086,0.14321607,0.7479862,0.66828996,0.14506581,0.25201383,0.33171001,0.106948,240.29431,214.69151,46.603123,80.960701,106.56351,34.357582,0.13417086,0.14321607,19.322235,7.7879934,3.4464099,15.392922,6.1441789,2.7001002,3.6375718,48.115929,18.54207,9.5864601,4,0,0,0,15,51.586025,0,0,0,207.54694,53.659042,0,3.1731,3.1243138,18.961926,65.411842,0,31.458588,19.399862,0,148.14668,0,81.054039,9.6205502,82.805412,19.399862,7.53511,9.6542244,9.7579603,141.14548,18.961926,78.297287,76.040001,0.89477873,321.255,434.96115,3.2869999,3.3826823,-211.5802,-1401.2365,39.59465,-9.6178799,9.6178799,-0.90183002,99.906822,36.572609,-4.1866794,36.862221,0.89678234,-3.8638442,-0.5462901,5.0399871,0.49554458,21.081512,41.048901,3.2498636,-210.31395,-1386.9264,-9.8299198,-9.9195204,9.9195204,-0.91179001,0.42484593,6770.4053,4.1708469,3.4685102,-191.42508,-1369.1611,2.5585401,-9.3239698,9.3239698,-0.9192,584.42029,213.90625,370.51404,473.02859,111.39169,425.67343,737.32294,156.6078,311.64951,0.36601442,0.63398558,0.809398,0.19060203,0.7283687,1.2616314,345.66721,1.2383006,0.080901518,3.9782581,1.5586416,1.1315436,314.29688
mol4114,Clc1ccc(Cl)c(NN=C(C#N)C=2=Nc3ccccc3N=2)c1,301,11,0.45454547,0.83333331,6,3.321795,8.6137724,1124,32,6,30,50.993717,1.6997906,8,4,0.125,6,32,5,5,0.15625,20,1,12.598093,8.0414515,7.0145249,4.0653839,0,329.16998,22,0,0,15,2,0,0,5,0,0,0,24,15.526733,9.6983061,10.669035,5.857738,0,0.46637034,5.5849624,114,1.4990507,1.4943625,-1.4943625,0.17205715,0.16131236,4.5197463,54.476101,20.299505,15.318564,0,11.190562,0,61.274521,83.673698,0,31.038883,11.365152,0,0,0.92305923,0.63908565,0.038768176,0.076940805,0.36091438,0.038172625,270.60101,187.35226,11.365152,22.555716,105.80448,11.190562,1.3789999,-1.3789999,1.3789999,-1.3789999,0.16243654,0.13850616,0.97714686,0.63908565,0,0.022853138,0.36091438,0.022853138,286.45718,187.35226,0,6.6995511,105.80448,6.6995511,0.16243654,0.13850616,16.84375,7.7134986,4.1103301,12.733819,5.747612,3.0307202,3.3267751,41.594345,13.545656,8.4538498,4,0,0,1,13,38.528683,0,0,9.4210396,210.35292,26.798204,0,3.8485739,0,26.158472,0,51.214245,0,50.234066,0,130.50351,0,81.054039,9.0205698,0,81.293419,3.5531414,16.601746,27.646189,123.50229,8.2702427,78.297287,72.900002,0.85960948,293.15674,382.92969,3.02,2.9602237,-165.08318,-977.04449,211.49232,-9.14571,8.5908298,-5.8154898,150.83289,44.501217,3.7005177,35.239815,2.1834245,-4.619699,-4.4634533,46.678951,81.563148,26.69293,31.539299,2.3041782,-163.51785,-974.20966,167.1951,-9.3497601,9.0131502,-6.0595498,0.41461673,5914.5508,4.2388763,3.5775738,-144.82393,-945.63135,184.75018,-8.9140902,9.2818899,-6.24334,552.82111,213.00659,339.81451,543.18958,9.6315498,293.73608,468.60422,126.80792,174.86813,0.38530836,0.61469162,0.98257744,0.017422544,0.53134024,0.84765977,312.28455,1.1508182,0.0026560661,4.1744027,1.7481205,0.21513635,286.03125
mol1040,O=C(OC1CCC2(C)C3CCC4=C(CCC4(C)C(OC(=O)C)C)C3CCC2(C)C1)C,118,15,0.46666667,0.875,8,3.5691562,9.5087976,2370,61,0,70,85.961258,1.2280179,40,11,0.15068494,0,73,3,11,0.15068494,70,0,19.806355,18.173363,12.068924,10.781022,1,416.60199,30,0,0,26,0,0,0,0,4,0,0,33,21.896976,18.482763,13.999474,11.21178,0,0.37824166,6.044394,172,1.5184375,1.9087144,-1.9087144,0.13585757,0.16349526,199.58002,18.34063,0,0,0,29.416998,0,97.059494,60.66011,0,0,0,27.133842,5.0075121,0.85919821,0.43426707,0.073516592,0.1408018,0.56573296,0.067285202,375.64026,189.86096,32.141354,61.558353,247.33765,29.416998,1.909,-1.905,1.909,-1.905,0.13567312,0.16377953,0.85919821,0.43426707,0.073516592,0.1408018,0.56573296,0.067285202,375.64026,189.86096,32.141354,61.558353,247.33765,29.416998,0.13567312,0.16377953,23.168043,8.0939837,3.7632,21.188971,7.3789072,3.4229672,5.2117147,75.639717,49.47628,11.788575,2,0,0,0,24,27.133842,0,0,0,344.47833,34.424511,0,5.9829001,0,15.490929,82.661507,0,8.8215923,6.37115,0,0,169.81564,199.95609,11.6662,69.724205,0,8.8215923,19.308449,0,169.81564,15.490929,199.95609,52.599998,0.68155849,437.19861,611.24908,5.04,5.5619917,-223.916,-2095.1946,-202.92145,-9.1077204,9.1077204,0.98356998,96.764496,32.956718,-3.7356648,50.770004,0.029601866,-4.8979707,0.80501443,12.762149,0.070200495,-0.55898994,54.505669,5.2102618,-224.62975,-2064.4937,-137.99132,-9.6209698,9.6209698,0.50133997,0.94183451,9391.5742,4.7479763,5.1758966,-211.3961,-2073.0645,-213.76013,-9.2419395,9.2419395,0.86479998,675.05988,504.64551,170.41435,564.02631,111.03352,963.36829,324.63934,334.23114,638.72894,0.74755669,0.25244331,0.83552051,0.16447951,1.4270858,0.48090452,458.30667,0.95688081,0.0958675,4.233242,1.6982002,1.3107166,435.375
mol3100,O=C1CC2CC(CCC2(C)C2CC(C(=O)O)C3(C)C(CCC3C(C)CCC(=O)O)C12)C(=O)O,208,15,0.46666667,0.875,8,3.522876,9.8168964,2879,68,0,71,95.347885,1.3429279,38,12,0.16216215,0,74,4,12,0.16216215,70,0,19.957397,16.982763,12.608963,11.121646,0,462.58298,33,0,0,26,0,0,0,0,7,0,0,36,24.292164,17.292164,15.406463,11.36501,0,0.3512581,6.1699252,186,1.6459651,2.7539086,-2.7539086,0.095592573,0.12028988,166.69113,0,8.458519,0,30.972517,44.125496,0,60.909191,56.243034,0,0,0,54.267685,23.30262,0.65690213,0.43760803,0.17432696,0.34309787,0.562392,0.16877089,292.30188,194.72253,77.570305,152.66832,250.24767,75.098015,2.7550001,-2.753,2.7550001,-2.753,0.095462792,0.12023247,0.65690213,0.43760803,0.17432696,0.34309787,0.562392,0.16877089,292.30188,194.72253,77.570305,152.66832,250.24767,75.098015,0.095462792,0.12023247,26.074074,9.465066,4.283165,23.276815,8.4184771,3.7993386,5.9380403,76.712135,45.373867,12.150258,7,0,0,6,22,13.566921,0,0,0,248.17012,52.584019,81.401527,4.3367,0,28.924004,95.448868,76.155678,35.286369,0,0,0,169.81564,99.978043,11.92754,95.448868,0,111.44205,0,0,169.81564,28.924004,99.978043,128.97,0.74161327,444.97021,623.75232,3.3770001,6.3402548,-264.38214,-2460.7263,-305.28149,-9.7508898,9.7508898,0.038770001,734.40747,418.35617,-3.7845423,165.1703,0.44349852,-12.01123,6.2557573,120.35502,2.9473608,25.2444,168.67131,6.2047329,-265.30804,-2382.3284,-254.3065,-10.11079,10.11079,-0.25920999,1.306891,9951.6035,4.6382241,6.1392679,-248.24908,-2432.5591,-323.12527,-9.8555803,9.8555803,0.0083400002,665.50867,424.3804,241.12827,389.37671,276.13196,1169.168,663.82611,183.25212,505.34186,0.63767827,0.36232176,0.58508134,0.41491866,1.7568035,0.99747181,454.36215,1.0432855,0.14722656,3.9404039,1.565352,1.5119374,443.39062
mol2625,Brc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc(Cl)cc4)C3C2=O)cc1,184,14,0.5,1,7,3.4340425,9.1042566,1643,45,12,36,67.839371,1.884427,10,3,0.07692308,12,39,4,3,0.07692308,23,0,15.398777,9.7735023,8.8160963,5.342093,0,433.64499,26,0,1,18,1,0,0,2,4,0,0,29,18.421921,11.430357,12.469234,7.2659864,0,0.42228913,5.8579812,144,1.4474655,1.9252779,-1.9252779,0.13870038,0.14817071,13.24588,45.088024,6.6995511,4.9049287,21.408051,12.949531,0,98.03923,73.206795,10.885262,0,5.9023595,40.700764,0,0.75689691,0.68682748,0.13993655,0.24310306,0.31317252,0.10316651,252.06967,228.73441,46.603123,80.960701,104.29597,34.357582,1.926,-1.927,1.926,-1.927,0.13862929,0.14789829,0.75689691,0.68682748,0.13993655,0.24310306,0.31317252,0.10316651,252.06967,228.73441,46.603123,80.960701,104.29597,34.357582,0.13862929,0.14789829,19.322235,7.7879934,3.5603333,16.038141,6.4133496,2.9153469,3.9560845,48.985931,19.412069,9.863657,4,0,0,0,15,51.586025,0,0,0,219.32231,53.659042,0,3.3292,3.1243138,18.961926,65.411842,0,31.458588,19.399862,0,147.70119,0,87.859482,9.9279499,82.805412,19.399862,7.53511,9.6542244,9.312459,141.14548,18.961926,85.102737,76.040001,0.96797317,333.03036,447.99277,3.4579999,2.3710804,-210.69984,-1384.8702,46.966579,-9.4299698,9.4299698,-1.14364,89.627243,36.634243,-5.1871815,38.27961,0.16979404,-3.4758861,-0.18896121,5.0116119,0.69532031,9.7209511,43.466793,1.7850888,-210.01582,-1374.0709,-1.96055,-9.7202702,9.7202702,-1.09791,0.23614427,10074.456,4.819962,2.6144722,-193.01738,-1356.8303,14.60177,-9.5241203,9.5241203,-1.13517,596.52631,198.54643,397.97989,479.24481,117.28149,382.40042,766.90723,199.43344,384.50681,0.33283767,0.6671623,0.80339259,0.19660741,0.64104539,1.2856218,355.80209,1.3297532,0.10690736,3.6452682,1.7438002,1.191882,326.10938
mol1604,O=[N+]([O-])c1cccc(c1)c1ccc(cc1)C(=O)OC,143,11,0.45454547,0.83333331,6,3.2329569,8.1705217,760,28,12,30,47.850002,1.595,11,5,0.16129032,12,31,2,5,0.16129032,17,0,10.199009,8.1188021,5.547986,4.1427345,0,257.245,19,0,0,14,0,0,0,1,4,0,0,20,13.828063,9.5436058,9.1133919,5.932653,0,0.5023343,5.321928,94,1.8167212,1.4313345,-1.4313345,0.20509215,0.21990511,51.716003,50.947281,0,0,0,21.408051,0,28.926888,49.019615,0,0,0,47.497971,2.503756,0.71664989,0.50769162,0.19840415,0.28335014,0.49230835,0.084945984,180.60979,127.94823,50.001724,71.409775,124.07133,21.408051,1.433,-1.4299999,1.433,-1.4299999,0.20516399,0.22027972,0.71664989,0.50769162,0.19840415,0.28335014,0.49230835,0.084945984,180.60979,127.94823,50.001724,71.409775,124.07133,21.408051,0.20516399,0.22027972,15.39,7.1358023,3.9861591,10.48488,4.7473688,2.6028996,2.6197681,36.282722,16.155277,6.9886999,1,0,0,0,13,13.566921,0,0,0,172.78004,57.842854,0,3.0483999,0,14.83108,10.999887,50.935009,27.047791,35.383869,0,147.51663,0,2.7567475,6.9871898,41.94772,0,50.935009,3.185575,9.1278973,141.14548,7.7454643,35.383869,72.120003,0.78322226,252.01956,328.44443,3.779,3.8923426,-148.68475,-843.54865,-30.996,-9.9437504,9.9437504,-1.25351,60.497292,6.9682684,-1.948331,42.769192,0.004694574,-5.1179805,0.83073092,4.4217181,0.23231968,5.5026908,44.717522,4.0651608,-149.02026,-837.95239,-15.01403,-9.8351898,9.8351898,-1.3612601,1.0446537,4055.5164,3.9705403,3.8995664,-137.10092,-824.83386,-41.32375,-10.00217,10.00217,-1.29424,477.25223,276.63464,200.6176,349.3584,127.89384,396.41745,286.88315,76.017052,109.53429,0.57964033,0.42035967,0.73202044,0.26797956,0.83062458,0.60111433,267.84201,1.0604625,0.031287603,3.8189104,1.4388337,0.67550039,242.57812
mol2365,O=[N+]([O-])c1cc([N+](=O)[O-])c(ON2CCc3cc(OC)c(OCc4ccccc4)cc3C2CC(C)C)c([N+](=O)[O-])c1,173,17,0.47058824,0.8888889,9,3.8152053,10.384584,5283,68,18,68,114.43024,1.6827978,28,14,0.1971831,18,71,3,14,0.1971831,50,0,22.142368,16.679279,12.519626,8.6870642,1,552.53998,40,0,0,27,0,0,0,4,9,0,0,43,28.973963,18.543242,19.082626,11.036843,0,0.302118,6.4262648,208,1.51474,3.2926588,-3.2926588,0.095930889,0.10487945,93.639999,118.67195,16.917038,0,0,15.158071,13.399102,48.538052,98.769875,0,0,5.9023595,101.79314,5.0075121,0.72719008,0.50214833,0.21765864,0.27280992,0.4978517,0.05515128,376.53693,260.01096,112.70302,141.26019,257.78616,28.557173,3.2969999,-3.2909999,3.2969999,-3.2909999,0.095844708,0.10483136,0.72719008,0.50214833,0.21765864,0.27280992,0.4978517,0.05515128,376.53693,260.01096,112.70302,141.26019,257.78616,28.557173,0.095844708,0.10483136,32.904274,15.134642,8.3481255,25.170622,11.493011,6.3071299,7.2321553,77.808205,40.785797,14.144082,1,0,0,0,24,0,0,0,0,338.34457,158.17723,0,6.2999701,33.21854,26.995495,0,171.2446,13.967521,54.252274,0,158.78867,22.850374,111.57881,14.37232,21.256849,38.957188,157.21582,29.268978,8.2702427,217.45172,18.439579,102.0359,168.39,0.80633664,517.79712,685.24725,6.20474,3.9427176,-326.98932,-2971.75,29.23262,-9.1044998,9.1044998,-2.44788,120.47317,22.93714,-14.813104,70.250885,0.16562419,-6.3338165,2.7857583,9.6319923,0.94247681,14.701767,85.063988,4.4739208,-327.89844,-2932.9053,60.49649,-9.1176996,9.1176996,-2.63816,0.53687263,14582.177,5.1372337,4.6575823,-299.68433,-2916.8154,-21.22913,-9.3540297,9.3540297,-2.4918301,810.93011,454.97385,355.95624,589.36487,221.56522,1500.0488,1171.452,99.017601,328.59677,0.56105185,0.43894812,0.72677642,0.27322358,1.8497881,1.4445783,552.48322,1.112765,0.17766993,4.3016343,2.270041,1.8131782,496.54688
mol2798,O=[N+]([O-])c1ccccc1C(=Cc1ccccc1)C(=O)O,192,9,0.44444445,0.80000001,5,2.995146,8.3798256,791,29,12,31,48.922977,1.5781606,11,5,0.15625,12,32,3,6,0.1875,17,0,10.392674,8.2735023,5.8318701,4.8153839,0,269.25598,20,0,0,15,0,0,0,1,4,0,0,21,14.53517,9.957819,9.5922241,6.9494896,0,0.48464775,5.3923173,98,2.024152,1.6254112,-1.6254112,0.17967321,0.20147099,12.254904,51.098972,0,0,10.324173,21.408051,0,26.718348,85.784325,0,0,0,47.497971,7.7675405,0.66902679,0.63825548,0.21025151,0.33097324,0.36174452,0.12072173,175.85655,167.76819,55.265511,86.997734,95.086098,31.732224,1.627,-1.624,1.627,-1.624,0.17947142,0.20135468,0.66902679,0.63825548,0.21025151,0.33097324,0.36174452,0.12072173,175.85655,167.76819,55.265511,86.997734,95.086098,31.732224,0.17947142,0.20135468,16.371881,7.8520408,4.4963264,10.88083,5.0947337,2.8663573,2.7717464,38.042725,14.239277,7.3784184,2,0,0,2,14,0,0,0,0,168.7386,55.3391,27.133842,3.22,0,14.83108,23.862217,76.320236,6.37115,0,0,161.97423,17.643185,2.7567475,7.5045199,30.947832,0,76.320236,6.37115,5.9423227,158.78867,25.388649,0,83.120003,0.78083074,262.85428,344.83273,3.8659999,4.6612577,-154.21068,-955.41193,-12.66148,-9.7337198,9.7337198,-1.24097,72.136353,6.0896564,-6.1024804,37.487411,0.03267657,-5.6727481,0.92908484,3.3352611,3.5293574,24.262259,43.589893,4.1016641,-154.54947,-945.8266,0.28191999,-9.7365704,9.7365704,-1.22023,1.1704522,2780.6143,3.2135694,5.0850959,-142.22205,-938.14337,-15.3672,-9.8179102,9.8179102,-1.36759,473.90585,225.89035,248.0155,347.18802,126.7178,367.52359,402.77716,22.125151,35.253574,0.47665659,0.52334338,0.73260975,0.26739025,0.77552027,0.84990966,272.12317,1.1042153,0.088422522,3.1632113,1.5055443,0.94061011,243.84375
mol1625,S(C)c1[nH0][nH0]([S+2]([O-])([O-])c2ccc(OC)cc2)c(N)c1C(=O)OCC,144,13,0.46153846,0.85714287,7,3.3211772,8.8849773,1320,41,11,41,78.505264,1.9147626,17,11,0.26190478,11,42,1,11,0.26190478,30,0,14.979016,9.0165081,9.5208712,3.2784741,0,371.43799,24,0,0,14,0,0,0,3,5,0,2,25,17.905413,9.9996357,11.360939,4.3400998,0,0.42571631,5.643856,122,2.0982559,2.0295813,-2.0295813,0.15154222,0.19931999,86.290344,64.006828,8.6756124,10.105608,0,14.708499,4.1846013,81.219254,0,51.777142,9.4210396,0,13.566921,11.658631,0.87593687,0.47141778,0.070935115,0.12406315,0.52858222,0.053128041,311.49582,167.64299,25.225552,44.118652,187.9715,18.893101,2.027,-2.0280001,2.027,-2.0280001,0.15194869,0.19970414,0.87593687,0.47141778,0.070935115,0.12406315,0.52858222,0.053128041,311.49582,167.64299,25.225552,44.118652,187.9715,18.893101,0.15194869,0.19970414,20.313601,8.5895061,4.2332363,18.269865,7.688015,3.7757747,5.852458,49.08548,33.45052,9.2369547,4,0,0,1,11,55.004482,0,0,17.742489,207.8976,58.146317,0,1.3815,43.897076,72.750977,17.640631,20.926258,27.047791,69.747681,0,70.572739,0,73.116905,8.9955702,83.033791,27.833714,2.6726406,8.4290028,2.3279202,103.46992,28.671722,139.26134,113.51,0.8653065,355.61447,429.25598,2.059,6.3590307,-201.04681,-1402.9038,-101.22106,-8.3562002,8.3562002,-1.18727,48.267559,16.920973,-2.4234936,32.653191,0.12773244,-10.059631,1.0607841,2.2896628,6.1950111,-4.7847862,35.076687,7.3603978,-204.40132,-1390.9043,8.9763098,-9.2080402,9.2080402,-2.3615501,2.0421302,5411.2871,3.8168678,6.6495867,-184.13025,-1361.6713,-108.47212,-8.6417103,8.6417103,-1.14212,598.0174,368.65643,229.36099,549.22925,48.788147,747.2666,465.1441,139.29544,282.1225,0.61646438,0.38353562,0.91841686,0.081583157,1.2495732,0.77781028,365.66245,1.1676998,0.16286211,3.5564053,2.2596185,1.4352293,318.09375
mol2880,Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1cccc(C)c1C)C#N,196,14,0.5,1,7,3.5831261,8.9707117,1673,37,17,40,65.563141,1.6390785,15,7,0.16666667,17,42,1,8,0.19047619,23,1,15.319081,11.118802,8.8585196,5.6040592,0,366.87601,25,0,0,19,1,0,0,4,0,0,1,27,17.81119,12.982763,12.079719,7.7540202,0,0.42433795,5.7548876,128,1.4556887,1.4790288,-1.4790288,0.12253518,0.17359553,36.811615,49.498253,20.299505,35.079182,0,0,0,80.885689,92.832527,0,31.038883,0,5.6825762,0,0.98386222,0.59762228,0.016137803,0.016137803,0.40237772,0,346.44565,210.43967,5.6825762,5.6825762,141.68855,0,1.479,-1.479,1.479,-1.479,0.12237999,0.17376606,0.98386222,0.59135032,0.016137803,0.016137803,0.40864968,0,346.44565,208.23114,5.6825762,5.6825762,143.89709,0,0.12237999,0.17376606,19.753086,9.2739229,5.0416665,15.077905,6.9934955,3.7673948,4.2178903,52.921894,21.738106,10.438004,3,0,0,1,17,32.846104,0,0,9.4210396,268.04834,28.774267,0,5.446424,0,37.430504,0,47.661102,7.3007236,16.663008,0,148.76123,0,139.83511,10.45887,0,64.507896,0,23.90247,30.087906,139.3183,2.7567475,137.07837,61.07,0.78263724,352.12823,468.76892,4.9710002,5.4763794,-174.82948,-1187.3284,155.85263,-8.5542297,8.5542297,-1.05995,75.231529,15.350152,1.3183683,50.050838,0.0059630629,-4.0378156,0.7071445,5.3056569,0.53678471,3.8117714,48.732471,4.6088762,-175.61882,-1183.879,141.03075,-8.8841496,8.8841496,-1.26017,0.80887568,9327.1729,5.0421453,4.1567984,-157.42641,-1154.9691,153.29797,-8.7517004,8.7517004,-1.44247,621.91919,314.73172,302.13254,617.48212,4.4370804,465.48822,446.854,12.599195,18.634209,0.50606531,0.48580673,0.9928655,0.0071344967,0.7484706,0.71850818,374.82001,1.0605268,0.0037996175,4.9226875,1.7703787,0.30343956,345.9375
mol938,O=C1CCC2(C)C(CCC3C2CCC2(C)CCCC32O)C1,112.5,9,0.44444445,0.80000001,5,2.8677435,8.5200586,778,46,0,51,59.37635,1.1642421,30,3,0.055555556,0,54,1,3,0.055555556,53,0,13.658581,12.803119,9.131403,8.7036724,0,290.44699,21,0,0,19,0,0,0,0,2,0,0,24,14.880469,12.880469,9.8904123,8.8130617,0,0.49641782,5.5849624,128,1.6741583,1.24412,-1.24412,0.16895042,0.31166673,141.09882,0,8.458519,0,10.324173,0,0,69.610504,37.495354,0,0,0,13.566921,7.7675405,0.89019692,0.44547552,0.0739953,0.10980311,0.55452448,0.035807807,256.66321,128.44032,21.334461,31.658634,159.88152,10.324173,1.245,-1.244,1.245,-1.244,0.16867469,0.3118971,0.89019692,0.44547552,0.0739953,0.10980311,0.55452448,0.035807807,256.66321,128.44032,21.334461,31.658634,159.88152,10.324173,0.16867469,0.3118971,14.583333,4.5124998,1.8,13.946984,4.3055582,1.7143925,2.8595026,55.047791,33.754211,8.334137,2,0,0,1,18,13.566921,0,0,0,223.52747,8.458519,13.566921,4.1032,25.385227,5.6876111,23.862217,0,13.232388,0,0,0,188.68405,66.652031,8.2810802,23.862217,25.385227,13.232388,0,0,188.68405,5.6876111,66.652031,37.299999,0.67207092,288.32184,432.16718,3.875,2.4785097,-151.25832,-1277.3546,-110.1032,-10.25005,10.25005,0.91870999,406.42191,248.67302,-1.8057383,91.821701,0.44483256,-1.6756467,3.8215592,44.704605,0.065937288,17.916397,93.435394,2.8586335,-151.71109,-1254.3879,-54.666901,-10.53621,10.53621,0.72591001,0.44499725,3328.2075,3.385102,2.2853508,-143.20692,-1261.4786,-102.48155,-10.46275,10.46275,0.85229999,502.99564,385.53256,117.46307,443.72284,59.272774,479.98804,146.12407,268.06949,333.86395,0.766473,0.23352702,0.88216048,0.11783955,0.95425886,0.29050761,322.92459,0.95753402,0.21392387,2.9420156,1.4620988,1.3607383,303.32812
mol3080,O=C1C2(OC(=O)CC2)C2CCC1(C)C2(C)C,207,6,0.5,1,3,2.3670416,7.7557764,349,33,0,34,45.054482,1.3251319,18,3,0.083333336,0,36,2,3,0.083333336,34,0,10.130523,8.905777,6.1127553,5.2962589,1,222.284,16,0,0,13,0,0,0,0,3,0,0,18,11.767585,9.0604782,7.3448062,5.4283037,0,0.58587331,5.1699252,100,2.064163,1.1380125,-1.1380125,0.23126107,0.26411134,85.478264,0,0,8.458519,0,14.708499,0,26.103939,56.243034,0,0,0,27.133842,2.503756,0.79900229,0.50756764,0.13433176,0.20099773,0.49243236,0.066665955,176.28375,111.98457,29.637598,44.346096,108.64528,14.708499,1.141,-1.14,1.141,-1.14,0.23049957,0.26403508,0.79900229,0.50756764,0.13433176,0.20099773,0.49243236,0.066665955,176.28375,111.98457,29.637598,44.346096,108.64528,14.708499,0.23049957,0.26403508,11.111111,2.8710938,1.0192,9.8559999,2.5250626,0.89061761,1.5554385,37.288273,23.509726,5.9040565,2,0,0,0,11,27.133842,0,0,0,153.66786,25.670774,0,2.0874,0,13.433075,58.724319,0,4.4107962,0,0,0,75.473625,99.978043,5.7676001,58.724319,0,4.4107962,0,0,75.473625,13.433075,99.978043,43.369999,0.73408014,220.62985,302.80618,1.946,5.4694924,-124.61742,-829.1308,-114.44892,-10.25712,10.25712,0.55596,59.652493,27.073563,0.45172068,21.619556,0.039906871,-3.5744214,-0.50291204,4.8743238,0.045042809,6.5480552,21.167835,4.8777494,-125.04257,-819.4469,-101.01286,-10.47404,10.47404,0.48761001,1.0494143,1456.5569,2.5598211,5.0449758,-117.07209,-814.3963,-130.69141,-10.39146,10.39146,0.53748,402.33151,266.84946,135.48206,313.72635,88.605141,304.47522,154.44954,131.3674,150.02568,0.66325766,0.33674234,0.77977079,0.22022919,0.75677699,0.38388628,238.13249,1.01914,0.34635586,2.1502097,1.3998499,1.2654415,218.10938
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mol383,s1cccc1C(=O)C1=NOC2C(=O)N(C(=O)C12)c1cccc2ccccc12,80,12,0.5,1,6,3.3368421,9.2330656,1719,48,15,39,66.672577,1.7095532,12,3,0.069767445,16,43,4,3,0.069767445,23,0,14.680368,10.928204,9.220623,5.9760675,0,376.392,27,0,0,20,0,0,0,2,4,0,1,31,18.543242,12.84457,13.164703,8.2079077,0,0.41972107,5.9541965,154,1.3528787,2.1110139,-2.1110139,0.126505,0.13559726,10.739311,49.353413,6.6995511,33.124065,12.949531,12.949531,0,18.648045,98.03923,25.116228,0,5.9023595,40.700764,0,0.76926446,0.59959716,0.14831272,0.23073553,0.40040287,0.082422808,241.71985,188.40663,46.603123,72.502182,125.8154,25.899061,2.1110001,-2.1110001,2.1110001,-2.1110001,0.12648034,0.13548082,0.76926446,0.59959716,0.14831272,0.23073553,0.40040287,0.082422808,241.71985,188.40663,46.603123,72.502182,125.8154,25.899061,0.12648034,0.13548082,18.992716,7.679584,3.1455576,13.779967,5.497643,2.2294526,2.8058274,51.509518,22.168484,10.109374,4,0,0,0,16,51.586025,0,0,0,199.09036,53.659042,0,3.0283999,3.1243138,18.961926,65.411842,0,29.631414,19.399862,0,179.7506,0,34.034435,10.08885,82.805412,19.399862,7.53511,7.8270507,7.9026761,174.60468,18.961926,31.277687,76.040001,0.82815844,314.22202,454.49274,2.8180001,3.5850062,-199.8665,-1434.995,76.239563,-8.7727604,8.7727604,-1.0773,97.884819,38.159611,-4.3798904,35.460464,0.27999291,-4.7493792,-0.75569665,7.0377202,0.4278515,17.702728,39.840355,3.7017329,-201.7587,-1424.3698,26.787741,-8.7504597,8.7504597,-1.02242,0.47310489,6478.8672,4.1488652,3.7116923,-183.60196,-1400.1748,43.490791,-8.9025803,8.9025803,-1.33913,577.20923,275.39011,301.81912,463.40775,113.80151,581.34851,637.1402,26.429022,55.791668,0.47710621,0.52289379,0.80284184,0.19715816,1.0071712,1.1038288,347.81433,1.1438314,0.041722327,4.043304,1.7516881,0.82588702,329.0625
mol618,Brc1ccc([N+](=O)[O-])c2c1cccc2C(OCC)OCC,95,8,0.5,1,4,2.8880751,8.5416632,848,35,10,37,62.146416,1.6796329,16,8,0.21052632,11,38,1,8,0.21052632,26,0,13.422482,9.378315,7.4770799,4.8575892,0,354.19998,21,0,1,15,0,0,0,1,4,0,0,22,15.405413,10.413849,10.095754,6.2138734,0,0.46827638,5.4594316,104,2.2188692,1.551198,-1.551198,0.18000959,0.2239628,74.41909,48.890434,0,11.154908,0,6.6995511,0,93.375107,36.764713,0,0,0,33.931049,5.0075121,0.85289532,0.54498804,0.12551013,0.14710471,0.45501196,0.021594573,264.60425,169.07838,38.93856,45.638111,141.16399,6.6995511,1.55,-1.55,1.55,-1.55,0.18000001,0.22387096,0.85289532,0.54498804,0.12551013,0.14710471,0.45501196,0.021594573,264.60425,169.07838,38.93856,45.638111,141.16399,6.6995511,0.18000001,0.22387096,17.355371,8.0222225,3.8548484,15.242584,6.9973321,3.3446655,5.0789247,44.426689,23.869312,8.3686638,2,0,0,0,16,5.0075121,0,0,0,253.21553,40.6306,0,4.7508998,0,7.0856161,21.999775,92.787521,3.185575,0,0,96.416954,8.5265026,115.36287,8.5130396,29.085392,0,50.935009,11.712077,10.957781,88.215919,41.852516,112.60612,64.279999,0.89164019,310.24237,397.24542,4.743,2.745786,-172.53941,-1151.4546,-33.8577,-9.4407797,9.4407797,-1.44142,65.518257,9.7078266,-3.8346515,39.735325,0.020905336,-2.7139359,0.84255135,8.8673973,0.42971087,6.3442531,43.569977,3.0800543,-172.72133,-1140.321,-14.57145,-9.4539099,9.4539099,-1.54492,0.79844308,4531.6602,3.5768802,3.2119544,-160.89441,-1131.3005,-34.190861,-9.6369696,9.6369696,-1.55741,542.14911,293.39203,248.75705,478.60654,63.542553,454.75766,385.57343,44.634983,69.184227,0.54116488,0.45883512,0.88279504,0.11720494,0.83880556,0.71119446,329.48172,1.2256718,0.33883891,2.7442713,1.8360959,1.5974367,288.98438
mol1242,OC1(CCC2(C)C(CCC3C4CCC5(OCCO5)C4(C)CCC32)C1)CC,127,12,0.5,1,6,3.257009,9.1107645,1479,57,0,64,75.781944,1.1840929,38,5,0.073529415,0,68,0,5,0.073529415,68,0,17.058393,15.794683,11.361566,10.152361,0,362.55399,26,0,0,23,0,0,0,0,3,0,0,30,18.208897,15.794683,12.359468,10.152361,0,0.43230852,5.9068904,160,1.4206544,1.7585243,-1.7585243,0.11950846,0.22096565,149.45905,46.96413,0,1.1085443,10.324173,0,0,78.311821,56.243034,0,0,0,0,12.775052,0.93496579,0.41479671,0.035967238,0.065034203,0.58520329,0.029066963,332.08658,147.32991,12.775052,23.099226,207.8559,10.324173,1.76,-1.758,1.76,-1.758,0.11931818,0.22127418,0.93496579,0.41479671,0.035967238,0.065034203,0.58520329,0.029066963,332.08658,147.32991,12.775052,23.099226,207.8559,10.324173,0.11931818,0.22127418,18.055555,5.7600002,2.2936287,18.055555,5.7600002,2.2936287,4,68.224136,45.373867,10.205239,3,0,0,1,23,5.0075121,0,0,0,300.36993,0,13.566921,4.9133,25.385227,0,21.999775,41.852516,17.643185,0,0,0,188.68405,99.978043,10.16028,21.999775,25.385227,17.643185,0,0,188.68405,41.852516,99.978043,38.689999,0.6762405,355.18579,536.13177,6.1129999,1.7575036,-192.19974,-1780.9423,-186.22607,-9.8793097,9.8793097,2.4547601,104.42799,24.069666,-2.2385175,47.232349,0,-1.9139868,0.45406568,10.959754,0.028298074,21.712152,49.470867,1.7824854,-192.83418,-1750.3561,-121.63052,-10.38171,10.38171,2.65728,0.39689982,5905.646,4.0359645,1.7965425,-181.89201,-1758.9982,-170.61079,-10.13896,10.13896,2.56425,589.33063,490.11929,99.211349,549.38916,39.941483,862.60992,174.41354,390.90793,688.19641,0.83165419,0.16834582,0.9322257,0.067774318,1.4637114,0.29595196,400.62387,0.95700139,0.10470399,3.8421483,1.5365134,1.2432421,378.84375
mol66,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N(Cc1ccccc1)Cc1ccccc1,49,15,0.46666667,0.875,8,3.7244084,10.532425,5579,91,12,56,98.380112,1.7567878,14,13,0.22807017,12,57,1,13,0.22807017,44,0,19.968575,12.687716,10.801358,6.5284739,0,643.33698,42,0,0,23,0,17,0,1,1,0,0,43,32.794682,14.217332,18.715345,8.4881649,0,0.28107527,6.4262648,230,2.513037,4.4153376,-4.4153376,0.10425854,0.074439391,26.384649,59.715405,0,0,0,0,37.627407,4.4170794,122.54904,0,202.44681,0,13.566921,0,0.89030743,0.73489279,0.029069442,0.10969258,0.26510718,0.080623135,415.51297,342.97986,13.566921,51.194328,123.72746,37.627407,4.4169998,-4.4159999,4.4169998,-4.4159999,0.10414308,0.074501812,0.89030743,0.73489279,0.029069442,0.10969258,0.26510718,0.080623135,415.51297,342.97986,13.566921,51.194328,123.72746,37.627407,0.10414308,0.074501812,38.183884,12.654321,6.631948,30.792522,10.148444,5.2982016,7.4403858,61.186104,38.693897,10.871271,1,0,0,0,39,13.566921,0,0,0,430.22571,12.949531,0,8.7575998,0,28.911123,23.862217,0,6.37115,0,0,176.43184,0,291.20108,10.8232,23.862217,257.44623,20.528027,6.37115,0,213.311,5.2587838,0,20.309999,1.0995998,466.70731,585.06464,11.0782,4.797338,-516.55579,-4027.8818,-757.5329,-9.6001797,9.6001797,-1.02709,80.857475,9.767664,8.7291698,51.672016,0.029493021,4.1998649,1.0148053,6.2271976,1.093861,12.146301,42.942848,5.5780783,-512.39661,-3923.0796,-701.87683,-9.6225996,9.6225996,-1.66599,0.5356108,15684.483,4.9375992,4.5813332,-472.00021,-3887.8374,-808.73065,-9.7767696,9.7767696,-1.48443,699.85059,238.4874,461.36322,685.46783,14.382787,1053.3988,2037.38,222.87582,983.98114,0.34076899,0.65923101,0.9794488,0.020551223,1.5051767,2.911164,478.32227,1.4863031,0.083695754,4.7229915,1.6898493,1.3663719,432.84375
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mol2843,Fc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc5ccccc5c4)C3C2=O)cc1,194,15,0.46666667,0.875,8,3.5702612,9.4165792,2235,52,16,42,70.264122,1.6729553,13,3,0.065217391,17,46,4,3,0.065217391,25,0,14.910938,12.005553,8.9501686,6.8361101,0,388.354,29,0,0,22,0,1,0,2,4,0,0,33,20.120592,14.129027,14.041714,9.4158163,0,0.39679351,6.044394,164,1.2645795,2.178777,-2.178777,0.1225627,0.13093103,6.4739256,57.884182,15.720397,4.9049287,21.408051,12.949531,0,65.691597,73.529427,10.885262,0,17.810995,40.700764,0,0.71682644,0.63611001,0.17841178,0.28317356,0.36388999,0.1047618,235.08972,208.61804,58.511757,92.869339,119.34102,34.357582,2.1789999,-2.175,2.1789999,-2.175,0.12253327,0.13103448,0.71682644,0.63611001,0.17841178,0.28317356,0.36388999,0.1047618,235.08972,208.61804,58.511757,92.869339,119.34102,34.357582,0.12253327,0.13103448,20.877869,8.5014582,3.7548106,14.330993,5.7503505,2.5122449,2.8416629,53.35331,22.18469,10.306879,4,0,0,0,18,51.586025,0,0,0,212.1156,53.659042,0,3.3773,3.1243138,18.961926,65.411842,0,31.458588,19.399862,0,208.34198,0,17.716862,10.36165,82.805412,34.359974,7.53511,9.6542244,17.023695,194.07503,18.961926,0,76.040001,0.81210136,327.95905,478.20874,3.48,4.1025572,-224.18976,-1565.7026,23.139191,-9.2105999,9.2105999,-1.18642,103.21205,36.979542,-5.7777433,50.442959,0.15944619,-2.6094205,-0.36516616,6.7671404,0.826047,9.2281265,56.220703,4.0295968,-224.34309,-1548.9541,-24.276951,-9.0407104,9.0407104,-1.0639499,0.53474998,8611.3428,4.7089224,3.8684161,-205.58842,-1529.2932,-11.96943,-9.3014803,9.3014803,-1.21789,601.50793,266.1709,335.33704,451.93756,149.57037,579.98639,729.35803,69.166145,149.37169,0.44250605,0.55749398,0.75134099,0.24865903,0.96422064,1.2125493,362.85242,1.1521187,0.061604623,4.6306157,1.5446283,1.1493317,337.07812
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mol3173,O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C#Cc2ccccc2)c([N+](=O)[O-])c1,211,16,0.5,1,8,3.7984159,9.1813831,2238,37,12,43,72.618759,1.6888084,16,9,0.20454545,12,44,4,12,0.27272728,27,1,14.670786,11.196153,7.8507915,5.9760675,0,364.36099,27,0,0,19,0,0,0,4,4,0,0,28,19.81119,13.242276,12.863081,8.5705166,0,0.39086518,5.8073549,130,1.679618,1.922099,-1.922099,0.15441296,0.13439853,42.264297,65.398994,6.6995511,8.6190128,0,13.399102,0,86.514969,68.381699,0,3.8753545,9.4210396,67.862099,0,0.75651598,0.6338138,0.20750709,0.24348401,0.36618617,0.035976913,281.75388,236.05516,77.283134,90.682236,136.38097,13.399102,1.92,-1.92,1.92,-1.92,0.15468749,0.13437501,0.78181171,0.6338138,0.18221137,0.21818829,0.36618617,0.035976913,291.17493,236.05516,67.862099,81.2612,136.38097,13.399102,0.15468749,0.13437501,23.280613,11.869978,8.0995131,15.699105,7.8720274,5.305057,4.577177,51.716686,20.663313,9.9504576,1,0,0,1,17,9.4210396,0,0,9.4210396,245.18349,94.660301,0,4.2888079,0,34.816208,0,135.93117,3.185575,19.848583,0,158.78867,0,74.922272,10.35595,14.171232,16.663008,101.87002,40.432297,26.158472,158.78867,2.7567475,66.652031,116.03,0.77544403,372.43613,469.87399,5.1960001,7.7837758,-206.06837,-1420.168,154.23318,-9.3485804,9.3485804,-1.56567,75.922066,14.895475,-10.267249,46.054344,0.010147473,-10.287602,1.5093412,4.8216119,2.4084191,8.6311436,56.32159,6.3862734,-206.48,-1408.2885,163.14589,-9.2113895,9.2113895,-1.57191,1.0909505,8304.792,4.7741761,7.7927938,-186.97952,-1390.3414,124.11518,-9.3224401,9.3224401,-1.58829,644.74384,335.04626,309.69757,493.84979,150.89404,643.28888,594.61932,25.348709,48.669521,0.51965797,0.48034203,0.76596278,0.23403719,0.99774331,0.92225671,382.2265,1.0742171,0.034643222,4.3354697,2.213475,0.80694759,339.1875
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mol1496,S=C(N)NCc1ccccc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)C(C)C,138.5,8,0.5,1,4,2.7590361,8.3787088,656,39,6,62,93.947769,1.5152866,34,14,0.22580644,6,62,2,14,0.22580644,54,0,18.253141,14.240123,9.9788771,7.3800979,0,410.57898,28,0,0,21,0,0,0,2,4,0,1,28,21.53517,15.120955,12.88737,8.3852644,0,0.37123233,5.8073549,136,1.429356e-08,2.5735302,-2.5735302,0.10314804,0.15103637,111.2962,30.497244,57.24155,0,20.648346,14.708499,0,89.020821,98.769875,0,0,0,13.703812,24.689957,0.83987319,0.49109009,0.083360277,0.16012681,0.50890988,0.076766528,386.82568,226.18446,38.393768,73.75061,234.39185,35.356846,2.572,-2.5710001,2.572,-2.5710001,0.10303266,0.15130299,0.83987319,0.49109009,0.083360277,0.16012681,0.50890988,0.076766528,386.82568,226.18446,38.393768,73.75061,234.39185,35.356846,0.10303266,0.15130299,26.035715,11.4075,8.3456793,23.654018,10.32562,7.5342979,8.7229433,67.938965,41.183037,11.477508,5,0,0,5,19,33.888268,0,0,23.425066,293.08536,27.875124,40.700764,3.1099999,76.293167,8.0299854,41.330753,25.385227,12.007167,0,0,88.215919,37.736813,230.26169,11.50467,34.862103,25.385227,52.217567,9.6542244,32.897186,144.3923,8.0299854,211.8221,136.89999,0.72068805,460.57629,569.70422,3.5669999,8.2018633,-218.9325,-1850.8534,-177.90891,-8.1815701,8.1815701,0.28707001,74.532242,18.588583,-3.4995253,39.548134,0.085310198,3.6916699,0.81391954,7.0039673,3.476903,8.4923258,43.047661,4.8610988,-221.09996,-1807.3451,-122.42784,-8.7293901,8.7293901,0.099940002,0.56773669,9462.7441,4.8007622,9.7445526,-203.76082,-1824.8816,-162.14879,-8.2293396,8.2293396,-0.10151,692.5849,493.39203,199.19289,622.97839,69.606506,1269.0043,512.12488,294.19913,756.87939,0.71239209,0.28760788,0.89949751,0.10050248,1.8322725,0.7394399,473.24713,0.9800849,0.098604962,4.4852643,1.6687112,1.4084369,418.92188
mol3011,O=[N+]([O-])c1ccc(NN=C2Cc3ccccc32)c([N+](=O)[O-])c1,203,12,0.5,1,6,3.3723481,8.6076775,1138,32,12,32,57.477749,1.7961797,10,4,0.11764706,12,34,3,5,0.14705883,19,0,11.223192,7.7485585,6.3972149,4.522491,0,298.258,22,0,0,14,0,0,0,4,4,0,0,24,15.68987,9.1209555,10.558551,6.2659864,0,0.46637034,5.5849624,116,1.4928179,1.7025347,-1.7025347,0.17432654,0.151731,31.695528,56.868225,6.6995511,8.6190128,0,13.399102,0,14.463444,49.019615,0,13.296394,0,67.862099,0,0.68975157,0.55222934,0.25909182,0.31024846,0.44777066,0.051156651,180.66177,144.64156,67.862099,81.2612,117.28142,13.399102,1.7029999,-1.701,1.7029999,-1.701,0.17439812,0.15167548,0.68975157,0.55222934,0.25909182,0.31024846,0.44777066,0.051156651,180.66177,144.64156,67.862099,81.2612,117.28142,13.399102,0.17439812,0.15167548,16.84375,7.2664361,3.7530863,11.512874,4.8681321,2.4779541,2.547554,38.915932,14.10407,7.5681801,1,0,0,1,12,9.4210396,0,0,9.4210396,138.9411,94.660301,0,2.8752699,0,34.816208,0,101.87002,6.37115,35.531414,0,123.50229,0,8.2702427,8.0056496,14.171232,16.663008,101.87002,6.37115,26.158472,142.3707,2.7567475,0,116.03,0.84843951,261.92297,351.53714,3.5420001,8.203558,-174.73326,-1054.9319,143.65874,-9.3192997,9.3192997,-1.66056,83.060173,34.938602,-9.1564903,40.983589,0.003269831,-8.8894758,-1.9540378,5.5614429,2.427474,3.5273046,50.140079,7.7310534,-175.09821,-1050.0093,143.19302,-9.5359402,9.5359402,-1.66601,1.0558697,5135.9399,4.1496735,7.7570305,-157.29909,-1026.8903,106.85617,-9.3510904,9.3510904,-1.70513,505.59055,256.3075,249.28305,345.99832,159.59222,436.49167,424.03049,7.0244441,12.461195,0.50694674,0.49305323,0.68434495,0.31565508,0.86333036,0.83868355,285.93469,1.1439837,0.0034461804,3.9417815,1.675934,0.23139903,260.71875
mol4108,Clc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1,300,11,0.45454547,0.83333331,6,3.1710756,8.0134706,660,25,6,25,53.225639,2.1290255,7,2,0.07692308,6,26,4,3,0.11538462,16,0,10.431749,5.309401,5.6061482,2.3213673,0,282.711,18,0,0,10,1,0,0,4,2,0,1,19,13.120955,6.2925286,8.5585508,3.2996597,0,0.52150291,5.2479277,90,1.7611339,1.779035,-1.779035,0.15830621,0.17796959,11.219297,30.228168,31.384512,25.857038,6.6995511,25.899061,0,49.019615,29.581947,0,13.296394,0,27.133842,0.27378201,0.76054323,0.47609264,0.10937098,0.23945676,0.52390736,0.13008578,190.58698,119.30558,27.407623,60.006237,131.28763,32.598614,1.777,-1.78,1.777,-1.78,0.15869443,0.17808989,0.76054323,0.47609264,0.10937098,0.23945676,0.52390736,0.13008578,190.58698,119.30558,27.407623,60.006237,131.28763,32.598614,0.15869443,0.17808989,14.409972,6.43787,3.9958377,12.046279,5.3211508,3.2750726,3.5611148,33.351551,13.108449,6.8937922,4,0,0,3,6,67.939392,0,0,20.786192,97.33567,52.46479,0,0.43709999,36.0215,31.447065,47.724434,0,0,16.663008,0,74.073341,0,87.09742,7.1734099,47.724434,16.663008,36.0215,0,24.145582,70.572739,13.558836,84.340675,114.68,0.93285841,250.59322,303.05887,0.63800001,3.9042094,-147.94125,-799.24353,20.75827,-9.3324404,9.3324404,-1.60884,47.774746,11.93982,-1.2911505,28.29129,0.0012257269,-5.0308027,0.46778646,1.6374223,1.3755301,5.437202,29.582441,2.7805889,-148.82841,-798.40363,5.3978601,-9.5535698,9.5535698,-1.54698,0.88294011,4846.708,4.1404934,5.9446049,-131.3866,-774.94299,13.08891,-9.24862,9.24862,-1.87779,469.77686,260.42923,209.34764,363.38693,106.38992,462.78275,372.63879,51.081585,90.143929,0.5543679,0.44563207,0.77353096,0.22646905,0.98511177,0.79322511,258.31122,1.2596425,0.00013962149,3.4817441,1.4469527,0.041140821,224.4375
mol1492,Brc1ccc(NN=C(Cc2ccccc2)C(O)Cc2ccccc2)cc1,138.5,13,0.46153846,0.85714287,7,3.4740853,9.1245279,1817,34,18,47,68.719513,1.4621173,21,8,0.1632653,18,49,1,9,0.18367347,30,0,15.932856,12.574468,9.3377113,7.4003181,1,409.327,26,0,1,22,0,0,0,2,1,0,0,28,18.192024,14.77781,12.70351,10.232313,0,0.41210872,5.8073549,128,1.4952216,1.6838005,-1.6838005,0.12489324,0.22901569,43.415928,75.585274,0,8.6190128,10.324173,0,0,53.436695,166.17389,0,3.8753545,9.4210396,0,7.7675405,0.92733389,0.63566428,0.045398101,0.072666086,0.36433572,0.027267979,351.10614,240.67451,17.18858,27.512753,137.94438,10.324173,1.684,-1.683,1.684,-1.683,0.12470309,0.22935234,0.92733389,0.63566428,0.045398101,0.072666086,0.36433572,0.027267979,351.10614,240.67451,17.18858,27.512753,137.94438,10.324173,0.12470309,0.22935234,20.727041,11.111111,7.1649542,16.485998,8.7514391,5.6038713,5.5490851,58.774654,24.907347,11.090377,2,0,0,2,21,9.4210396,0,0,9.4210396,311.68857,13.399102,13.566921,5.1365399,25.385227,20.644976,6.4686494,0,6.37115,54.399818,0,250.05969,0,48.710842,11.22225,0,42.048233,0,12.839799,23.700081,284.74139,2.7567475,45.954094,44.619999,0.78872782,378.6189,518.97113,5.9200001,3.114331,-181.77048,-1341.0585,64.127968,-8.50313,8.50313,-0.12806,76.40493,9.7179747,0.54503733,54.792854,0.024688005,-1.7421504,0.041531116,5.2968841,1.8242546,6.5309978,54.247818,2.9133887,-181.77777,-1329.3519,65.456978,-8.8620901,8.8620901,-0.25918001,0.58587128,10252.546,5.0047302,3.0087833,-169.10709,-1318.6847,69.462189,-8.8572397,8.8572397,-0.19296999,674.57495,336.51691,338.05801,646.0141,28.560804,566.69446,568.95166,1.5411164,2.2571819,0.49885771,0.50114226,0.95766103,0.042338967,0.84007639,0.84342247,416.31433,1.0901759,0.094296001,3.5964501,2.6050982,1.1043854,375.46875
mol1822,O=C(C)C1CCC2(C)C3CCC4(C)C(CCC4O)C3CCC2(C)C1,152,11,0.45454547,0.83333331,6,3.1247237,8.8896847,1171,53,0,60,68.188637,1.1364774,36,6,0.095238097,0,63,1,6,0.095238097,62,0,16.106174,15.250712,10.397393,9.93507,1,332.52798,24,0,0,22,0,0,0,0,2,0,0,27,17.328062,15.328063,11.21178,10.057079,0,0.44886449,5.7548876,144,1.6249919,1.4073614,-1.4073614,0.14907332,0.27799445,145.02312,9.1703148,8.458519,0,10.324173,0,0,97.059494,56.243034,0,0,0,13.566921,7.7675405,0.90892565,0.50238895,0.061374154,0.091074333,0.49761105,0.029700181,315.9545,174.63699,21.334461,31.658634,172.97614,10.324173,1.414,-1.408,1.414,-1.408,0.14851485,0.27769887,0.90892565,0.50238895,0.061374154,0.091074333,0.49761105,0.029700181,315.9545,174.63699,21.334461,31.658634,172.97614,10.324173,0.14851485,0.27769887,17.415638,5.4972839,2.2642014,16.752226,5.2786188,2.171402,3.6845257,64.328545,40.313454,9.6761999,2,0,0,1,21,13.566921,0,0,0,277.20294,8.458519,13.566921,4.9853001,25.385227,5.6876111,30.330866,0,17.643185,0,0,0,169.81564,133.30406,9.6521797,23.862217,25.385227,17.643185,6.4686494,0,169.81564,5.6876111,133.30406,37.299999,0.65787894,347.61313,505.45471,4.8319998,2.727366,-171.52368,-1520.8536,-126.67314,-9.2992401,9.2992401,0.94919002,366.32047,179.30817,-1.1407632,101.24111,0.048046727,-2.5657551,3.8641367,49.203548,0.24084415,32.735256,102.36591,2.6996768,-172.09943,-1484.8502,-87.896812,-9.65588,9.65588,0.72881001,0.51414698,4803.8901,3.8008649,2.5929868,-162.67828,-1503.4661,-127.95228,-9.4618597,9.4618597,0.84751999,555.6626,421.27435,134.38828,487.25848,68.404121,595.68195,189.21869,286.88608,406.46323,0.75814772,0.24185228,0.87689632,0.12310369,1.0720209,0.34052801,369.34229,0.93059564,0.14943431,3.3765159,1.6358786,1.3052508,357.32812
mol2566,O=C([nH0]1cc(c2ccccc12)C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1,180.5,24,0.5,1,12,4.2583838,10.385935,6891,65,33,68,91.448212,1.3448266,27,10,0.1369863,34,73,2,10,0.1369863,37,0,22.273476,20.19327,13.386493,11.287233,0,537.61499,41,0,0,36,0,0,0,1,4,0,0,46,28.020086,24.028522,20.153,16.106888,0,0.30615681,6.523562,218,0.96677309,2.6780632,-2.6780632,0.098175086,0.12699793,25.580074,168.6846,0,8.458519,0,12.949531,0,114.71121,159.31375,0,0,0,27.133842,5.0075121,0.91359234,0.5867064,0.061592467,0.086407647,0.41329357,0.024815183,476.74817,306.16632,32.141354,45.090885,215.67273,12.949531,2.681,-2.674,2.681,-2.674,0.098097727,0.12715034,0.91359234,0.5867064,0.061592467,0.086407647,0.41329357,0.024815183,476.74817,306.16632,32.141354,45.090885,215.67273,12.949531,0.098097727,0.12715034,31.00189,15.328798,7.9944634,20.965345,10.256495,5.3084326,5.244657,85.67141,37.244591,16.186281,2,0,0,0,31,27.133842,0,0,0,425.45456,50.032154,0,8.2516003,21.999775,12.845488,0,0,63.652306,0,0,410.08151,0,52.339375,15.9941,47.724434,23.898869,0,26.41473,4.7171016,447.21692,10.946395,0,57.529999,0.71007329,521.83905,757.12604,8.7679996,1.0618159,-280.35474,-2405.5083,39.997681,-8.8279696,8.8279696,-0.61789,134.69458,17.620363,0.5781315,92.076492,0.062034648,-4.0850029,1.0904708,9.0061493,0.77492207,14.839067,91.49836,1.3792303,-280.81427,-2385.6069,18.23456,-8.6765099,8.6765099,-0.53327,0.44181046,25562.441,6.8954954,1.0205185,-260.81735,-2368.5044,14.74556,-8.8057003,8.8057003,-0.69836998,919.70575,513.94781,405.75797,858.22076,61.485012,1377.894,1084.9968,108.18984,292.89728,0.55881763,0.44118235,0.93314707,0.066852912,1.49819,1.1797216,568.67657,1.0186623,0.026685506,6.9445596,2.3394179,1.1344423,527.76562
mol3551,O=[N+]([O-])c1cc2c([nH][nH0]c2[N+](=O)[O-])c([N+](=O)[O-])c1,235,7,0.42857143,0.75,4,2.7220643,8.0834665,553,29,9,21,40.712879,1.9387085,3,3,0.13636364,10,22,3,3,0.13636364,9,0,8.3930445,3.6547005,4.3681798,1.9047005,0,253.12999,18,0,0,7,0,0,0,5,6,0,0,19,13.447229,4.3009648,8.4135914,2.6329932,0,0.52150291,5.2479277,94,2.1824422,1.9468642,-1.9468642,0.20510764,0.18385695,12.254904,38.262783,2.2085397,6.6995511,8.6190128,6.6995511,17.890114,4.0280342,0,0,3.8753545,0,67.862099,33.931049,0.33276746,0.54216379,0.50310212,0.66723257,0.45783621,0.16413046,67.32917,109.69653,101.79314,135.00182,92.634453,33.208679,1.946,-1.946,1.946,-1.946,0.20503597,0.18396711,0.33276746,0.54216379,0.50310212,0.66723257,0.45783621,0.16413046,67.32917,109.69653,101.79314,135.00182,92.634453,33.208679,0.20503597,0.18396711,14.409972,5.5510206,2.8049672,9.4542484,3.5418303,1.7529359,1.860297,24.63238,7.7076211,5.0270085,1,0,0,1,6,9.4210396,0,0,9.4210396,45.90963,133.08237,0,1.2875,0,37.919857,16.663008,152.80502,0,0,0,40.003471,0,7.8414154,5.60569,21.256849,16.663008,169.46803,0,12.558517,35.286369,0,0,166.14,1.0724206,202.33099,236.03613,2.2160001,2.8245051,-168.36646,-877.69971,104.91095,-11.06378,11.06378,-2.66118,30.551907,8.8994665,-14.097963,16.966316,0.00012695463,-27.910797,1.6144098,3.069479,0.93163395,0.0021081907,31.06428,2.5614929,-168.80869,-872.22406,117.19789,-11.13268,11.13268,-2.78966,1.3366518,2412.9277,3.0874529,3.1640396,-149.10951,-846.07373,47.122311,-10.99872,10.99872,-2.71751,378.45398,142.04169,236.41229,104.2169,274.23706,276.41312,460.05832,94.370613,183.6452,0.37532088,0.62467909,0.27537537,0.72462463,0.73037446,1.2156255,207.49562,1.4528131,5.4372772e-06,2.2402844,1.9439564,0.0052238884,174.23438
mol3939,BrC(Br)(Br)C(=O)[O-].O=C1N(C)C(=O)C=C([N+])N1C,271,5,0.60000002,1.5,2,2.035368,7.108994,182,23,0,28,59.876881,2.1384602,10,4,0.14814815,0,27,4,4,0.14814815,23,0,14.20376,5.0773501,6.7321963,0.82735026,0,451.897,18,0,3,8,0,0,0,3,4,0,0,17,14.671208,5.5165076,7.9799571,1.1051717,0,0.48445687,5.0874629,84,1.675776e-08,2.2660818,-2.2660818,0.20598468,0.24121793,46.477379,56.821106,11.190562,25.857038,0,0,30.390074,0,130.87454,13.566921,13.566921,0,0,28.239277,0.83576471,0.52172577,0.079105198,0.16423531,0.47827423,0.08513011,298.35446,186.24767,28.239277,58.629349,170.73616,30.390074,2.267,-2.267,2.267,-2.267,0.20599912,0.24128805,0.83576471,0.52172577,0.079105198,0.16423531,0.47827423,0.08513011,298.35446,186.24767,28.239277,58.629349,170.73616,30.390074,0.20599912,0.24128805,18,6.9632001,5.6804733,20.741787,8.0921707,6.6428318,9.3247814,36.40593,21.274071,7.3500671,2,2,1,0,7,54.267685,27.133842,17.742489,17.742489,214.48196,56.289135,0,-0.83170003,75.580528,17.801376,47.724434,0,0,68.122292,0,17.643185,0,161.7245,7.1419101,114.26999,6.2486277,32.897186,2.3279202,0,17.643185,11.552748,203.65666,108.39,1.2822752,356.98383,352.41809,1.43408,8.387804,-178.78709,-949.08618,-80.662292,-10.09078,10.09078,-1.69947,45.982002,17.040699,-31.858131,28.294813,0.0097944457,-21.346992,0.37503415,3.6923361,31.401232,-3.4306729,60.152946,4.3516388,-178.56781,-926.17053,-120.18532,-9.5955601,9.5955601,-1.20539,4.0519204,6727.4678,3.8583896,6.7025266,-165.81775,-932.79376,-116.89529,-10.2092,10.2092,-1.8101799,525.22723,228.31728,296.90994,482.37656,42.85067,517.59528,673.09485,68.592667,155.49957,0.43470192,0.56529808,0.91841501,0.08158502,0.98546922,1.2815307,310.04419,1.6530297,0.072175838,3.124259,1.4957658,0.83934969,273.375
mol926,ON=Cc1ccc(O)cc1,111.5,7,0.42857143,0.75,4,2.4925668,6.2827125,127,10,6,17,28.183899,1.6578765,7,3,0.17647059,6,17,1,4,0.23529412,10,0,5.2283921,3.8867514,2.7918479,2.1100423,0,137.138,10,0,0,7,0,0,0,1,2,0,0,10,7.3973413,4.6902347,4.8256984,3.0412414,0,0.72192812,4.321928,44,2.1773739,0.93767244,-0.93767244,0.26300538,0.38375032,0,46.531364,0,0,20.648346,0,0,26.718348,24.509808,10.885262,0,0,11.166143,7.7675405,0.73296309,0.54677761,0.12773454,0.26703691,0.45322239,0.13930236,108.64478,81.047104,18.933683,39.582027,67.17971,20.648346,0.93699998,-0.93800002,0.93699998,-0.93800002,0.26360726,0.38379532,0.73296309,0.54677761,0.12773454,0.26703691,0.45322239,0.13930236,108.64478,81.047104,18.933683,39.582027,67.17971,20.648346,0.26360726,0.38379532,8.1000004,4,2.6508875,5.5951948,2.6337521,1.6774408,1.4736356,19.691551,7.6524491,3.7913098,3,0,0,2,6,10.885262,0,0,0,85.742027,8.458519,30.532444,1.2003,25.385227,0,42.818459,0,3.185575,19.399862,0,70.572739,0,5.2434282,3.8329599,0,44.785088,25.604103,8.4290028,0,70.572739,0,17.214357,52.82,0.76756901,148.22681,178.66536,1.771,1.0675514,-79.734055,-335.55972,-20.060499,-8.9033499,8.9033499,-0.1867,21.542929,2.0647252,-0.33120629,17.967928,4.411699e-05,-4.0221882,0.38299507,1.1262652,0.061617129,0.00097166677,18.299133,1.1389443,-79.977859,-335.01859,-33.047421,-8.7931299,8.7931299,-0.30860001,0.22239238,909.88672,2.5758157,0.96141875,-73.06044,-325.34561,-14.84392,-8.9960203,8.9960203,-0.34402001,313.9881,177.81166,136.17642,205.89738,108.0907,166.60953,127.73349,41.635227,38.87603,0.56630063,0.43369934,0.65574902,0.34425095,0.53062373,0.40680999,156.85039,1.0095274,4.944668e-06,2.460963,1.3085142,0.0054723476,135.84375
mol2258,O=[N+]([O-])c1ccccc1c1oc(cc1)C=CC(=O)c1occc1,168.5,12,0.5,1,6,3.4655583,8.7230644,1330,31,16,34,53.823479,1.5830436,11,5,0.1388889,16,36,3,6,0.16666667,17,0,11.839308,9.350853,6.7450132,5.1040592,1,309.27698,23,0,0,17,0,0,0,1,5,0,0,25,16.233841,11.242276,11.147867,7.357738,0,0.45137304,5.643856,118,1.4441677,1.9661243,-1.9661243,0.14328104,0.23380436,12.254904,67.395317,21.182425,8.458519,8.458519,6.6995511,0,85.784325,24.509808,0,0,0,47.497971,5.0075121,0.76444274,0.56675464,0.18278743,0.23555726,0.43324536,0.052769821,219.5853,162.79962,52.505482,67.663551,124.44923,15.158071,1.97,-1.967,1.97,-1.967,0.14314722,0.23385867,0.76444274,0.56675464,0.18278743,0.23555726,0.43324536,0.052769821,219.5853,162.79962,52.505482,67.663551,124.44923,15.158071,0.14314722,0.23385867,17.811199,8.3927336,4.5454545,11.444717,5.2731123,2.8073814,2.6238818,42.364723,18.071278,8.3147783,1,0,0,0,13,13.566921,0,0,0,186.37999,79.472191,0,4.3439002,0,12.773228,0,50.935009,34.759857,19.014692,0,187.32948,17.643185,2.7567475,8.2870903,49.962524,0,50.935009,10.897642,11.391144,178.69508,23.330795,0,89.169998,0.79979807,287.24884,386.69385,3.267,7.4836049,-179.05795,-1100.4695,36.720081,-9.1563597,9.1563597,-1.24503,52.129467,8.699791,-0.51933712,25.540567,0.061490789,-9.1141729,0.30924547,2.5038459,0.72662395,15.014524,26.059904,7.4273782,-179.50952,-1095.7697,9.9715099,-9.1316996,9.1316996,-1.16493,1.7305351,5827.688,4.3408456,7.1819277,-165.11476,-1078.0046,0.83335,-9.27917,9.27917,-1.29706,545.6377,278.66736,266.97034,408.5527,137.08498,548.97467,525.13062,11.697013,23.844027,0.51071864,0.48928133,0.74876189,0.25123811,1.0061158,0.96241641,313.15854,1.1278477,0.031670935,4.0710239,1.8146956,0.72449285,274.21875
mol3524,ClC=1C(=O)C(C#N)=C(C#N)C(=O)C=1NCc1ccccc1,233,11,0.45454547,0.83333331,6,3.1869113,8.4939537,936,35,6,29,51.523201,1.7766621,8,5,0.16666667,6,30,4,5,0.16666667,18,2,11.438675,8.0938578,6.2901988,4.2642369,0,297.70099,21,0,0,15,1,0,0,3,2,0,0,22,15.405413,9.6983061,10.095754,6.0412416,0,0.46827638,5.4594316,104,1.9733073,1.6408063,-1.6408063,0.13250126,0.17362557,21.723097,28.026482,58.15485,0,16.917038,0,0,2.2085397,90.856468,0,35.484978,0,27.270733,0,0.84254766,0.55522913,0.097172603,0.15745234,0.44477087,0.060279742,236.45442,155.82072,27.270733,44.187771,124.82146,16.917038,1.641,-1.64,1.641,-1.64,0.13223644,0.17378049,0.84254766,0.55522913,0.097172603,0.15745234,0.44477087,0.060279742,236.45442,155.82072,27.270733,44.187771,124.82146,16.917038,0.13223644,0.17378049,17.355371,8.0222225,3.8548484,11.895797,5.3847957,2.5460284,3.0503063,38.818344,13.061656,7.8994088,4,0,0,1,13,62.61882,0,0,5.6825762,180.6683,23.61659,0,1.9885679,18.01075,11.375222,47.724434,95.322205,3.185575,12.628504,0,88.215919,0,57.588223,7.4631701,47.724434,62.118713,18.01075,49.01757,0,106.6555,11.375222,39.148643,93.75,0.82778513,280.64218,359.63559,1.4630001,6.8799381,-158.80598,-934.18579,74.363991,-9.32973,9.32973,-2.53475,49.581783,10.825005,-1.0917867,35.108135,0.007793271,-4.786057,0.60619706,2.4116809,0.26989278,0.62297231,36.199924,6.4011579,-158.13329,-927.27954,69.558647,-9.64888,9.64888,-2.4167199,0.6047647,4289.7412,3.7959929,6.4333696,-142.54163,-913.01166,69.480568,-9.2906399,9.2906399,-2.58372,508.078,222.30841,285.76959,433.71027,74.367722,364.80811,468.66214,63.461178,103.85403,0.4375478,0.5624522,0.85362929,0.14637068,0.71801591,0.92242163,289.76401,1.1183227,0.068921223,3.5983267,1.3862875,0.94466335,266.20312
mol3032,O=[N+]([O-])c1cc(ccc1C)C(=O)c1ccccc1C(=O)O,204.5,9,0.44444445,0.80000001,5,3.079283,8.5084515,908,34,12,32,51.733253,1.6166642,11,6,0.18181819,12,33,3,6,0.18181819,18,0,11.068872,8.5414515,6.0359945,4.8153839,0,285.255,21,0,0,15,0,0,0,1,5,0,0,22,15.568549,9.9911995,9.9135914,6.6935067,0,0.46827638,5.4594316,106,2.034426,1.7458221,-1.7458221,0.16721457,0.18757601,31.676682,36.094276,0,8.458519,10.324173,21.408051,0,31.002581,61.274521,0,0,0,61.064888,7.7675405,0.62625265,0.59876162,0.25581491,0.37374732,0.40123835,0.11793242,168.50658,161.10953,68.832428,100.56465,107.9617,31.732224,1.747,-1.744,1.747,-1.744,0.16714367,0.1875,0.62625265,0.59876162,0.25581491,0.37374732,0.40123835,0.11793242,168.50658,161.10953,68.832428,100.56465,107.9617,31.732224,0.16714367,0.1875,17.355371,7.5130072,4.0500002,11.705837,4.9577265,2.6277344,2.7635398,38.844723,15.197277,7.479322,3,0,0,2,13,13.566921,0,0,0,152.9301,63.797619,27.133842,2.8324201,0,20.518692,0,76.320236,60.466732,0,0,123.50229,0,36.082764,7.4667201,54.810047,0,76.320236,12.7423,2.7567475,123.50229,13.433075,33.326015,100.19,0.81058329,269.07123,351.91324,3.3640001,4.5426702,-168.11583,-1037.9348,-58.29557,-10.60125,10.60125,-1.42398,74.361824,9.7219715,-1.6716344,41.957569,0.25695899,-8.1431141,1.7652978,3.4065757,0.52088511,17.253452,43.629204,4.0389471,-168.52933,-1029.1881,-50.259621,-10.33969,10.33969,-1.53861,0.65570778,3342.8435,3.4232719,4.2762604,-154.97635,-1014.8793,-79.475563,-10.65236,10.65236,-1.45287,486.48798,219.27687,267.21112,302.91495,183.57304,383.07669,466.01617,47.934246,82.939491,0.45073441,0.54926562,0.62265658,0.37734342,0.78743297,0.95791918,284.52634,1.1344966,0.11694206,3.1884561,1.5353546,1.0903497,251.4375
mol18,O=[N+]([O-])c1cc(ccc1C=NCC(OCC)OCC)C=NCC(OCC)OCC,38,17,0.47058824,0.8888889,9,3.8977468,9.3990974,2782,38,6,60,94.130127,1.5688354,31,19,0.31666666,6,60,3,21,0.34999999,51,0,17.575224,13.784093,9.7954264,5.9603081,0,409.483,29,0,0,20,0,0,0,3,6,0,0,29,21.484917,14.664926,14.048774,6.9277468,0,0.36205125,5.8579812,128,2.3948886,2.752162,-2.752162,0.10181933,0.12706636,156.73654,113.66356,0,22.309816,0,6.6995511,0,89.454155,12.254904,0,0,0,45.2962,10.015024,0.8641395,0.34401852,0.12118234,0.1358605,0.65598148,0.014678165,394.41898,157.02028,55.311226,62.010777,299.40945,6.6995511,2.7539999,-2.7509999,2.7539999,-2.7509999,0.1016703,0.12722646,0.8641395,0.34401852,0.12118234,0.1358605,0.65598148,0.014678165,394.41898,157.02028,55.311226,62.010777,299.40945,6.6995511,0.1016703,0.12722646,27.034483,16.662857,11.259964,22.402634,13.710188,9.2162666,10.591184,63.982582,45.449417,11.075198,6,0,0,0,20,21.380177,0,0,0,372.3533,40.6306,0,3.2307999,0,7.0856161,95.48127,171.5192,6.37115,33.57106,0,52.929554,0,136.06081,11.20984,51.085167,33.57106,50.935009,23.424154,2.7567475,52.929554,120.58419,167.73277,107.46,0.73604357,456.42975,556.32983,3.2639999,3.7365837,-239.69897,-1827.5166,-132.25627,-9.8361597,9.8361597,-1.26668,69.436844,13.018601,-1.2912307,43.687237,0.15853766,-1.4063966,1.6385041,3.0882788,1.3264015,7.845686,44.978466,4.3823433,-240.54553,-1815.1204,-107.60868,-10.07059,10.07059,-1.4536099,0.91950482,12162.983,5.4500704,4.0444155,-220.84607,-1797.7275,-129.95673,-9.8266802,9.8266802,-1.37762,787.40045,569.91785,217.48262,701.15991,86.240524,1569.5537,598.29468,352.43521,971.25903,0.72379667,0.2762033,0.89047438,0.10952563,1.9933361,0.7598353,482.2153,1.0110691,0.075144269,5.715179,1.6422261,1.5666709,405
mol455,Cl.Cl.N1C(C=Cc2ccccc12)=CC(c1ccccc1)c1ccc(N(C)C)cc1,85,13,1,0,0,3.4577007,9.230999,1886,42,18,55,75.666946,1.3757627,26,6,0.10714286,18,56,2,7,0.125,36,0,18.211658,14.814955,9.2874775,7.6694436,0,425.40298,29,0,0,25,2,0,0,2,0,0,0,30,18.639618,17.35516,13.20351,10.898979,0,0.37091795,5.9068904,142,6.9849193e-08,1.7907803,-1.7907803,0.081193469,0.1564845,49.956356,68.246178,24.565741,0,0,0,0,102.12261,147.05885,72.15892,0,0,0.13689101,0,0.99970514,0.69247252,0.00029486767,0.00029486767,0.30752751,0,464.10864,321.47726,0.13689101,0.13689101,142.76828,0,1.7869999,-1.7869999,1.7869999,-1.7869999,0.081141576,0.15668719,0.99970514,0.69247252,0.00029486767,0.00029486767,0.30752751,0,464.10864,321.47726,0.13689101,0.13689101,142.76828,0,0.081141576,0.15668719,25.262222,12.142772,6.4910836,20.39987,9.726265,5.1682501,6.8418803,67.896622,31.903381,12.798887,0,0,0,1,24,0,0,0,5.6825762,411.90637,20.098654,0,7.5113001,3.1243138,18.01075,0,0,9.5567245,68.551125,4.4107962,264.64777,17.643185,110.51648,13.01657,0,0,3.1243138,16.724268,23.524246,264.64777,17.643185,170.79736,15.27,0.71411031,464.24554,595.71051,8.3999996,3.909888,-204.64232,-1485.2303,70.445923,-7.6444001,7.6444001,-0.2137,102.50482,14.39845,-0.16682956,69.847641,0.018408736,-3.8367434,0.71332353,12.116065,5.0810432,5.4109302,70.014473,3.7238352,-203.19165,-1474.8992,93.158279,-7.7579498,7.7579498,-0.30629,0.34067717,32541.262,8.74615,3.1144249,-187.32939,-1458.9154,61.306709,-7.70435,7.70435,-0.41714001,936.82129,455.93216,480.88913,934.29303,2.5282633,814.75079,859.34888,24.956955,44.598076,0.48667997,0.51332003,0.99730122,0.0026987679,0.86969715,0.91730285,497.53876,1.0830963,0.04801945,6.0359583,3.3480775,1.3226801,392.76562
mol1062,FC1(F)c2ccccc1cccc2,118.5,5,0.40000001,0.66666669,3,2.0808771,7.1581202,206,26,10,21,28.184917,1.342139,8,0,0,10,22,0,0,0,12,0,6.8747311,6.1188021,4.0326648,3.6547005,0,178.181,13,0,0,11,0,2,0,0,0,0,0,14,9.3115549,7.3115549,6.2103434,5.2103434,0,0.64772749,4.8073549,68,2.2199917,0.8453775,-0.8453775,0.35370776,0.23052126,4.4170794,34.123089,0,0,0,2.2331963,0,0,98.03923,0,23.817272,0,0,0,0.98626822,0.74928737,0,0.013731772,0.25071263,0.013731772,160.39667,121.85651,0,2.2331963,40.773365,2.2331963,0.84500003,-0.84600002,0.84500003,-0.84600002,0.35384616,0.23049645,0.98626822,0.74928737,0,0.013731772,0.25071263,0.013731772,160.39667,121.85651,0,2.2331963,40.773365,2.2331963,0.35384616,0.23049645,9.5510206,3.6300001,1.7751479,6.6176715,2.4292185,1.1530504,1.2365977,25.808344,11.151656,4.8403063,0,0,0,0,13,0,0,0,0,156.9355,0,0,3.576,0,0,0,0,6.37115,0,1.824073,141.14548,0,29.920227,4.7182999,0,29.920227,1.824073,6.37115,0,141.14548,0,0,0,0.76934522,162.62987,231.60085,4.2279201,3.3097634,-107.79893,-535.09845,1.03587,-8.9777498,8.9777498,-0.69134003,83.645164,10.821417,2.8149879,28.663889,1.2210637,-2.501714,-4.5731835,8.9713974,0.044717807,38.540585,25.8489,3.5625324,-107.33903,-532.05383,1.1206599,-9.0373297,9.0373297,-0.91864997,0.62381738,818.25372,2.1429563,3.1251063,-99.927628,-517.07947,1.6964,-9.1790199,9.1790199,-0.80813998,335.00055,173.86392,161.13664,332.96036,2.0401864,146.91501,136.32159,12.72728,10.593414,0.51899588,0.48100409,0.9939099,0.0060900985,0.43855155,0.40692946,177.18668,1.0829614,0.1804339,1.9529601,1.5172995,0.82956886,164.53125
mol2202,O=C1N2C=CC=CC2=Cc2ccccc12,166,7,0.42857143,0.75,4,2.553652,7.5372267,326,25,6,24,33.40406,1.3918358,9,0,0,6,26,4,0,0,16,0,8.0516148,7.1961522,4.8529124,3.9433756,0,195.22099,15,0,0,13,0,0,0,1,1,0,0,17,10.250712,8.6733618,7.3601732,5.7079082,0,0.61261392,5.0874629,82,1.7798995,0.95688206,-0.95688206,0.27532375,0.29644665,18.954454,45.088024,0,0,0,12.949531,0,51.228157,49.019615,0,0,0,13.566921,0,0.86102974,0.59649211,0.071102954,0.13897023,0.40350789,0.067867272,164.29025,113.81469,13.566921,26.516451,76.992012,12.949531,0.95599997,-0.958,0.95599997,-0.958,0.27510461,0.29645094,0.86102974,0.59649211,0.071102954,0.13897023,0.40350789,0.067867272,164.29025,113.81469,13.566921,26.516451,76.992012,12.949531,0.27510461,0.29645094,10.173011,4.1076388,1.7439446,6.4302883,2.5008342,1.0292636,1.0720724,30.783136,12.776863,5.8500986,1,0,0,0,11,13.566921,0,0,0,151.18454,19.649082,0,2.5668001,0,8.3830976,0,0,30.233366,2.7567475,0,140.71664,17.643185,0,5.8868499,23.862217,3.1243138,0,9.1278973,0,140.71664,22.901968,0,20.309999,0.71389586,190.8067,273.45865,2.497,2.5895844,-100.34932,-567.62225,39.571789,-7.94627,7.94627,-0.63058001,46.884682,2.8566926,-0.031642057,39.445553,0.00014325151,-2.6070938,1.1511477,3.3381877,0.035206545,0.092958055,39.477192,2.2464855,-100.47179,-564.86926,30.21534,-7.9409599,7.9409599,-0.66733003,0.51606536,1444.3182,2.7199955,2.5403152,-92.523666,-553.3504,25.47275,-8.0126696,8.0126696,-0.80216998,390.95905,213.88222,177.07683,352.59827,38.360775,204.47141,169.6396,36.805386,34.831795,0.54707062,0.45292935,0.90188032,0.098119676,0.52299953,0.43390632,202.24498,0.97215557,1.8376551e-06,2.8241482,1.5769969,0.0038284189,200.8125
mol567,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N(c1ccccc1)c1ccccc1,92,14,0.5,1,7,3.6125364,10.394606,4707,91,12,50,87.247993,1.7449598,10,11,0.21568628,12,51,1,11,0.21568628,38,0,18.554361,11.273502,9.9090099,5.8213673,0,615.28296,40,0,0,21,0,17,0,1,1,0,0,41,31.380468,12.803119,17.749018,7.6716685,0,0.29168332,6.3575521,222,2.5834424,4.2223105,-4.2223105,0.10902481,0.065339386,13.399102,42.653858,0,0,0,0,37.627407,49.019615,73.529427,0,202.44681,0,13.566921,0,0.88156128,0.78326929,0.031387243,0.11843873,0.21673073,0.087051481,381.0488,338.56277,13.566921,51.194328,93.680367,37.627407,4.224,-4.2259998,4.224,-4.2259998,0.10890152,0.065309986,0.88156128,0.78326929,0.031387243,0.11843873,0.21673073,0.087051481,381.0488,338.56277,13.566921,51.194328,93.680367,37.627407,0.10890152,0.065309986,36.192741,11.493061,5.6783929,28.856953,9.1074238,4.4804697,6.5703125,54.998932,34.321072,9.8669167,1,0,0,0,35,13.566921,0,0,0,385.20963,26.348633,0,8.3606997,3.1243138,25.78681,23.862217,0,0,0,0,176.43184,0,259.83542,10.0714,23.862217,254.32193,23.65234,0,5.513495,176.43184,5.2587838,0,20.309999,1.1474743,432.24313,536.2063,10.8102,4.445086,-503.03897,-3713.7351,-743.00452,-9.1256704,9.1256704,-1.1189899,108.40208,7.5347772,6.602654,55.522762,0.022844439,4.5106754,2.0049126,6.2315669,0.65208298,37.085213,48.920105,4.7454405,-498.84915,-3633.5842,-703.54858,-9.2985401,9.2985401,-1.73124,0.5200671,14213.414,4.8063097,4.1656795,-459.03622,-3577.0107,-800.75616,-9.1900101,9.1900101,-1.53493,680.39313,186.55373,493.83939,655.26685,25.126232,788.00293,2086.9651,307.28564,1298.9623,0.27418521,0.72581476,0.96307099,0.036928993,1.1581583,3.0672934,438.90024,1.5801176,0.055090576,4.6218252,2.0438087,1.0848062,389.39062
mol3020,O=[N+]([O-])C=Cc1cccc(c1)C=C[N+](=O)[O-],203.5,10,0.5,1,5,3.1446953,7.6650391,511,17,6,24,42.81982,1.7841592,8,4,0.16666667,6,24,4,6,0.25,14,0,8.1462221,5.6188021,4.3120785,3.0653841,0,220.18399,16,0,0,10,0,0,0,2,4,0,0,16,11.966255,6.8115549,7.5753875,4.4494896,0,0.54356444,5,72,2.2061288,1.2891793,-1.2891793,0.18355618,0.20077987,24.509808,33.648384,8.5307722,0,33.491833,0,0,16.671984,36.764713,0,0,0,67.862099,0,0.54237801,0.54767483,0.3064034,0.45762199,0.4523252,0.15121859,120.12566,121.29879,67.862099,101.35393,100.18079,33.491833,1.289,-1.29,1.289,-1.29,0.18386346,0.20077519,0.54237801,0.54767483,0.3064034,0.45762199,0.4523252,0.15121859,120.12566,121.29879,67.862099,101.35393,100.18079,33.491833,0.18386346,0.20077519,14.0625,7.3499999,6.3699999,9.2838907,4.702837,3.9804351,2.7287891,28.342344,11.257656,5.5931344,0,0,0,0,12,0,0,0,0,147.92313,67.862099,0,2.1814001,0,14.171232,0,101.87002,6.37115,0,0,105.00145,35.286369,0,5.8498802,14.171232,0,101.87002,6.37115,0,105.00145,35.286369,0,91.639999,0.83851725,221.47958,262.58731,2.529,4.8210025,-133.49135,-654.92847,56.756229,-10.38382,10.38382,-1.71689,41.145847,9.3564739,-5.7926645,24.951597,0.02740258,-12.941197,0.55209243,2.0414314,0.097796008,4.2168493,30.744263,5.1169724,-133.80252,-649.4342,83.132912,-10.29296,10.29296,-1.66786,1.228334,3370.4436,3.9124668,4.7624922,-121.42611,-636.40063,37.632069,-10.52448,10.52448,-1.8164901,424.19171,185.48351,238.70819,221.69704,202.49466,239.08824,307.93356,53.224697,68.845337,0.4372634,0.56273663,0.52263409,0.47736594,0.56363249,0.72593021,227.88206,1.1224035,0.019461069,3.2370877,1.4640737,0.45158327,196.17188
mol4078,S=C1N=NC(C(=N1)Nc1ccccc1C)=C1=CC=CC=C1,294,10,0.5,1,5,3.0830398,8.511548,914,31,6,34,52.868019,1.5549418,13,3,0.083333336,6,36,7,4,0.11111111,23,0,12.262538,9.1961527,6.9448333,4.7380338,0,293.37399,21,0,0,16,0,0,0,4,0,0,1,23,14.656489,10.828063,10.237184,6.7103434,0,0.48250595,5.523562,108,1.6345837,1.4588687,-1.4588687,0.11478034,0.2313735,19.495708,38.388474,44.551136,26.509127,0,0,0,57.720928,73.529427,21.050619,0,5.6825762,0,0.13689101,0.97972769,0.55081779,0.020272305,0.020272305,0.44918224,0,281.24542,158.12044,5.8194671,5.8194671,128.94444,0,1.46,-1.459,1.46,-1.459,0.11438356,0.23166552,0.97972769,0.55081779,0.020272305,0.020272305,0.44918224,0,281.24542,158.12044,5.8194671,5.8194671,128.94444,0,0.11438356,0.23166552,15.879017,7.5130072,4.0500002,11.428703,5.3106327,2.8231773,2.8901734,44.128307,18.651691,8.5855846,4,0,0,1,12,55.909168,0,0,5.6825762,176.10197,37.75629,0,3.98632,0,20.623192,0,0,3.185575,54.828648,0,158.78867,0,81.274788,8.9567699,0,50.111546,0,7.9026761,20.767498,158.78867,2.6124415,78.518044,81.199997,0.7541756,287.06488,388.99957,4.1599998,6.7874317,-140.73158,-954.9411,175.97688,-8.6835499,9.2851105,-6.3148098,107.78053,36.263596,1.6065495,53.935612,0.11538437,-5.358561,-3.4989753,10.044507,0.27055857,10.92041,52.32906,5.1440234,-142.37312,-951.39459,144.70963,-8.9215803,9.6975002,-6.1792998,0.33366883,3712.6294,3.5573778,7.0505462,-126.91697,-927.15985,165.47255,-9.0536499,9.9439297,-6.6704202,525.22095,313.14252,212.07843,521.60968,3.6112947,457.18808,309.42245,101.06408,147.76564,0.59621102,0.40378898,0.99312425,0.0068757627,0.87046808,0.58912814,304.98776,1.0748146,0.078499027,3.1629031,1.9790956,0.886172,272.95312
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mol3481,Brc1ccc(cc1)C(=O)C1NC=2OC=3c4ccccc4OC(=O)C=3C(C=2C1=O)c1ccc(Br)cc1,230,14,0.42857143,0.75,8,3.5259399,10.005251,3370,67,18,50,81.597847,1.6319569,15,3,0.054545455,18,55,5,3,0.054545455,32,0,21.052067,14.582904,12.344966,8.4134607,0,593.22699,35,0,2,27,0,0,0,1,5,0,0,40,24.266855,17.145535,16.918724,11.582483,0,0.34815767,6.321928,200,1.2874368,2.3983135,-2.3983135,0.12434204,0.12348146,13.186881,68.325615,33.173023,16.917038,0,14.708499,0,75.737961,160.77913,0,0,0,45.845165,0,0.8587417,0.65868866,0.10694663,0.1412583,0.34131134,0.034311675,368.11966,282.36224,45.845165,60.553665,146.31107,14.708499,2.3989999,-2.3959999,2.3989999,-2.3959999,0.12421843,0.12353923,0.8587417,0.65868866,0.10694663,0.1412583,0.34131134,0.034311675,368.11966,282.36224,45.845165,60.553665,146.31107,14.708499,0.12421843,0.12353923,25.2875,10.285,4.5998149,20.400814,8.2421627,3.6683719,4.8041949,68.731895,26.344105,13.568412,3,0,0,1,23,40.700764,0,0,5.6825762,301.40683,66.499619,0,5.4376998,29.010639,19.120686,62.706287,0,33.418941,11.185751,4.4107962,223.07185,0,97.151619,13.58422,82.58654,10.999887,18.01075,34.37867,11.353637,211.71822,19.120686,91.908188,81.699997,0.950212,428.67331,624.31012,5.9910002,8.2969666,-267.76913,-2135.0144,-7.1266499,-9.3205099,9.3205099,-1.3297499,104.68498,31.763956,-2.1176977,66.433174,0.073206224,-7.8564439,0.51203281,7.208725,0.5359512,-1.3061101,68.550873,7.7860694,-267.70844,-2119.4988,-46.899212,-9.3453398,9.3453398,-1.38833,1.1313428,18101.947,5.5239816,7.8780761,-249.97005,-2104.981,-37.950409,-9.46101,9.46101,-1.32046,758.91022,324.49326,434.41693,657.86591,101.0443,778.45929,1040.863,109.9237,262.40369,0.42757791,0.57242209,0.86685604,0.13314396,1.0257595,1.3715233,478.66391,1.3166364,0.094338104,3.9289207,2.6803436,1.2067487,450.5625
mol1218,Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc(Cl)cc1,125.5,13,0.46153846,0.85714287,7,3.3878481,9.562767,2291,51,23,43,79.116173,1.839911,13,5,0.10869565,23,46,1,5,0.10869565,22,0,18.40836,12.005553,11.39152,6.8034182,0,502.772,30,0,1,22,1,0,0,1,4,0,1,33,21.302753,14.38854,14.375048,9.7491493,0,0.37824166,6.044394,162,1.5531098,2.3729308,-2.3729308,0.14212033,0.1964733,35.698841,55.45002,0,0,8.458519,19.342672,4.1846013,98.03923,127.36957,0,0,0,13.566921,37.918884,0.7913363,0.69218588,0.1287051,0.20866373,0.30781412,0.079958633,316.55765,276.89459,51.485802,83.471596,123.13465,31.985792,2.372,-2.3729999,2.372,-2.3729999,0.1420742,0.19637589,0.7913363,0.69218588,0.1287051,0.20866373,0.30781412,0.079958633,316.55765,276.89459,51.485802,83.471596,123.13465,31.985792,0.1420742,0.19637589,23.168043,9.8680553,5.0101776,19.505615,8.2562513,4.1732888,5.3681083,59.826309,25.27169,12.154757,4,0,0,0,21,56.468704,0,0,0,298.27545,36.03175,0,5.9208999,0,73.455894,6.8792672,0,29.804539,12.835588,0,244.5515,0,85.102737,11.74813,81.768028,19.596598,3.1014678,5.9423227,15.190106,229.36139,5.6876111,91.982002,77.239998,0.92945433,400.02927,540.93243,5.7880001,3.132009,-234.17175,-1739.1243,44.642071,-9.9119396,9.9119396,-1.28535,65.441925,10.405171,-5.2948341,45.388168,0.07594718,-12.231572,-0.87780076,4.4420161,0.58419365,6.0084214,50.683002,4.9573388,-234.71593,-1715.9042,135.6348,-9.99084,9.99084,-1.62049,1.6161788,12146.857,4.9152594,3.3264623,-216.58208,-1696.2455,36.784969,-9.6342497,9.6342497,-1.23833,683.065,261.47357,421.59143,603.74792,79.317116,620.21533,1000.4365,160.11784,380.2211,0.38279459,0.61720544,0.88388056,0.11611942,0.90798873,1.4646285,430.34171,1.2718846,0.070905067,3.5244367,2.6778867,0.93848717,395.29688
mol3511,O=C(O)CCC1CCC2C3CCCC3(C)CCC2C1(C)CCC(=O)O,231.8,10,0.5,1,5,3.1845343,9.026289,1390,44,0,59,73.863541,1.2519244,34,10,0.16393442,0,61,2,10,0.16393442,59,0,15.798499,14.087576,10.197163,9.3417006,0,350.49899,25,0,0,21,0,0,0,0,4,0,0,27,18.242277,14.242276,11.760491,9.4510899,0,0.42433795,5.7548876,136,1.8054941,1.9226358,-1.9226358,0.13502593,0.17229854,153.89497,0,0,0,20.648346,29.416998,0,69.610504,46.196667,0,0,0,27.133842,15.535081,0.74413645,0.43725213,0.11772802,0.25586355,0.5627479,0.13813552,269.70215,158.47609,42.668922,92.734268,203.96033,50.065342,1.931,-1.92,1.931,-1.92,0.13464527,0.17239584,0.74413645,0.43725213,0.11772802,0.25586355,0.5627479,0.13813552,269.70215,158.47609,42.668922,92.734268,203.96033,50.065342,0.13464527,0.17239584,19.753086,7.5526471,3.8399999,18.32711,6.9846425,3.5425665,5.1203327,62.838963,39.085037,9.7470303,4,0,0,4,19,0,0,0,0,241.54449,29.416998,54.267685,4.9649,0,15.490929,47.724434,50.770454,17.643185,0,0,0,207.55246,66.652031,9.6232595,47.724434,0,68.413635,0,0,207.55246,15.490929,66.652031,74.599998,0.69457644,362.43643,504.62265,4.9180002,8.8171663,-192.62221,-1653.3199,-235.4687,-10.60509,10.60509,0.98582,85.410141,21.411434,-3.3421979,41.882923,0.014672719,-8.1903849,0.57465553,11.189238,0.11487156,10.337219,45.225121,8.3024683,-193.2688,-1620.2905,-167.94704,-11.13633,11.13633,0.88068998,1.3136942,5045.5933,3.7941346,8.5425072,-181.71556,-1633.1179,-230.95966,-10.81128,10.81128,0.96043003,580.01562,393.74368,186.27194,389.87671,190.13892,760.31903,357.64212,207.47174,402.67694,0.67885011,0.32114986,0.6721831,0.32781687,1.3108596,0.61660773,384.7352,0.96944273,0.21862611,2.9166343,1.9908581,1.3637445,361.54688
mol260,ClC1C2OC(CC2)C(C)(C)C1O,71.5,4,0.25,0.33333334,3,1.9438366,6.9210067,162,21,0,27,39.249279,1.4536769,15,3,0.10714286,0,28,0,3,0.10714286,28,0,8.2129698,6.2236147,4.9447708,3.5605135,1,190.67,12,0,0,9,1,0,0,0,2,0,0,13,8.9307213,6.2236147,5.5317106,3.5605135,0,0.68129086,4.7004399,68,2.2633471,1.0336933,-1.0336933,0.20302321,0.37693614,42.653858,32.742485,0,0,10.324173,0,0,17.402626,37.495354,29.581947,0,0,0,10.271297,0.88587981,0.52501971,0.056913599,0.11412019,0.47498026,0.057206586,159.87628,94.751228,10.271297,20.595469,85.72052,10.324173,1.035,-1.034,1.035,-1.034,0.20289855,0.37717602,0.88587981,0.52501971,0.056913599,0.11412019,0.47498026,0.057206586,159.87628,94.751228,10.271297,20.595469,85.72052,10.324173,0.20289855,0.37717602,8.5917158,2.4943311,1.0701545,9.672637,2.8399541,1.2292138,2.2891538,29.625895,18.734104,4.757803,2,0,0,1,10,2.503756,0,0,0,149.91113,0,13.566921,1.5421,25.385227,0,35.131664,0,0,0,0,0,37.736813,105.80067,4.7323799,10.999887,25.385227,0,24.131775,0,37.736813,0,105.80067,29.459999,0.7908138,180.47174,241.10605,1.931,3.7054071,-102.97104,-584.12061,-112.59748,-10.59232,10.59232,1.27248,54.533283,6.56989,0.44968152,23.950989,0,-0.50745082,0.06877923,4.8496246,0.47279739,19.094002,23.501307,3.6165113,-102.45947,-575.10651,-88.03405,-11.04307,11.04307,0.59776002,0.87320125,967.995,2.2531774,3.5906527,-95.510101,-573.96539,-103.00544,-10.31378,10.31378,1.12687,352.366,219.86026,132.50572,316.95569,35.410301,227.55537,137.01093,87.35453,90.544441,0.62395424,0.37604573,0.89950705,0.10049296,0.64579266,0.38883129,199.55214,1.0535164,0.4205828,1.7116486,1.3986673,1.1100444,180.98438
mol3544,O=[N+]([O-])c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1,234,12,0.5,1,6,3.4398596,8.5998955,1191,30,12,32,59.065361,1.8457925,10,6,0.18181819,12,33,3,6,0.18181819,18,0,11.054471,7.1188021,6.0243688,3.6427345,0,302.246,22,0,0,13,0,0,0,4,5,0,0,23,16.11252,8.5436058,10.452397,5.2659864,0,0.4530769,5.523562,108,1.744241,2.0780954,-2.0780954,0.15633136,0.14810342,62.418716,42.179157,0,17.238026,0,13.399102,17.440542,24.509808,24.509808,0,0,13.566921,67.862099,0.27378201,0.60288197,0.46126801,0.28829706,0.39711803,0.53873199,0.10882098,170.85551,130.72241,81.702797,112.54244,152.67555,30.839645,2.0810001,-2.0769999,2.0810001,-2.0769999,0.15617491,0.1482908,0.60288197,0.46126801,0.28829706,0.39711803,0.53873199,0.10882098,170.85551,130.72241,81.702797,112.54244,152.67555,30.839645,0.15617491,0.1482908,18.340265,8.7408953,5.8641977,12.535757,5.8559422,3.8718035,3.3367577,37.957932,15.72207,7.4442353,1,0,0,2,10,13.566921,0,0,11.365152,134.52402,112.10085,0,3.1470001,0,55.02269,0,101.87002,0,0,0,141.14548,0,34.889206,7.88342,38.033447,0,101.87002,0,47.048492,141.14548,4.8299561,0,132.77,0.86397928,283.39795,349.83014,2.4389999,4.0635142,-183.18898,-1064.0735,39.009979,-9.6680002,9.6680002,-1.26517,62.14872,12.784862,-10.102275,40.856728,0.00051674218,-16.838467,2.0349863,3.9522247,0.4344281,2.519402,50.959003,5.3405595,-183.60878,-1057.087,57.714329,-9.8473597,9.8473597,-1.21981,1.2310095,6572.1416,4.6630831,4.2317677,-165.00874,-1035.0807,2.9900301,-9.5223904,9.5223904,-1.327,511.3869,273.25739,238.1295,304.57034,206.81656,568.64862,494.59497,35.127895,74.053665,0.53434569,0.46565428,0.59557712,0.40442288,1.1119734,0.96716398,291.20837,1.178347,4.0278894e-05,4.2230473,1.5841628,0.026801847,256.5
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mol2652,O=C1Oc2ccccc2c2[nH0]c(NCC)c(cc12)C(=O)OCC,185.5,11,0.45454547,0.83333331,6,3.1297343,8.7829914,1112,40,12,39,62.643818,1.6062517,16,7,0.17073171,12,41,2,7,0.17073171,27,0,12.881171,10.300965,7.428977,5.0689139,0,312.32498,23,0,0,17,0,0,0,2,4,0,0,25,16.396976,11.568549,11.151397,6.5472069,0,0.45137304,5.643856,120,1.7726673,1.9344383,-1.9344383,0.15554322,0.16109635,36.331627,64.384148,19.809576,0,0,14.708499,14.708499,56.44981,55.51239,0,0,5.6825762,29.774488,2.503756,0.7753064,0.49996778,0.12659287,0.22469357,0.50003225,0.098100685,232.48755,149.92302,37.960819,67.377823,149.94235,29.416998,1.934,-1.934,1.934,-1.934,0.15563598,0.16132368,0.7753064,0.49996778,0.12659287,0.22469357,0.50003225,0.098100685,232.48755,149.92302,37.960819,67.377823,149.94235,29.416998,0.15563598,0.16132368,17.811199,7.9200001,3.6651394,12.7192,5.5617304,2.5411644,3.0756853,45.996689,25.219313,8.5203047,3,0,0,1,12,32.816418,0,0,5.6825762,186.84297,60.773144,0,2.8896999,10.999887,50.287209,10.999887,39.365837,54.095581,0,0,94.158241,0,74.223381,8.4751701,58.724319,27.785418,0,11.614578,26.280993,88.215919,54.856766,66.652031,77.519997,0.76660198,299.86536,407.41479,2.928,4.5448608,-177.44728,-1201.4135,-100.54925,-9.1253996,9.1253996,-1.12465,76.439919,24.620745,-2.8284676,49.044083,0.0034394041,-1.2139606,0.74924475,3.5612206,1.3007746,-1.538817,51.872551,3.9611187,-177.9111,-1193.3546,-112.16534,-9.1707401,9.1707401,-1.21102,0.34842536,4355.501,3.7343557,3.8372047,-163.04767,-1178.4393,-116.30611,-8.8968296,8.8968296,-1.19331,560.8053,360.7569,200.04843,463.45044,97.354858,697.7038,386.89365,160.70847,310.81018,0.64328367,0.35671636,0.82640171,0.17359832,1.2441106,0.68988943,323.02884,1.0397836,0.013154836,3.5508623,2.5098455,0.4072645,300.375
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mol4142,BrC(C1C(=O)N(N=C1c1ccc([N+](=O)[O-])cc1)c1ccccc1)C1(Br)C(=O)N(N=C1c1ccc([N+](=O)[O-])cc1)c1ccccc1,309,16,0.5,1,8,3.7534814,10.748732,6720,84,24,65,118.41571,1.8217802,20,8,0.11428571,24,70,6,8,0.11428571,40,0,26.107698,17.047005,15.106733,9.6634607,1,732.34497,45,0,2,31,0,0,0,6,6,0,0,50,31.87974,20.156126,21.606117,13.431671,0,0.28376898,6.643856,248,1.3005137,3.1472225,-3.1472225,0.086324371,0.085819185,59.758926,111.63122,0,0,0,39.298164,0,100.24777,160.77913,0,18.842079,0,94.995941,0,0.77065432,0.64018929,0.1622328,0.22934568,0.35981071,0.067112885,451.25912,374.8649,94.995941,134.2941,210.68831,39.298164,3.151,-3.1459999,3.151,-3.1459999,0.086321801,0.085823268,0.77065432,0.64018929,0.1622328,0.22934568,0.35981071,0.067112885,451.25912,374.8649,94.995941,134.2941,210.68831,39.298164,0.086321801,0.085823268,34.848,14.85683,6.9077964,27.346008,11.590672,5.3668714,7.0435252,85.40786,32.832142,16.901825,4,0,0,0,27,45.975922,0,0,0,388.73648,133.95847,0,6.2184,6.0035834,30.202295,52.004757,101.87002,10.781946,33.326015,0,317.57733,0,102.93518,17.498581,61.895664,33.326015,112.28439,10.651476,11.02699,317.57733,16.031063,91.908188,156.98,0.94104415,585.55322,778.22595,7.7610002,3.4401863,-351.33252,-3279.7209,209.24834,-9.1576099,9.1576099,-1.84762,161.37508,43.029552,-5.019619,92.832207,0.077903055,-5.7716298,2.1773469,9.5873499,1.0780358,13.670714,97.851822,3.5549598,-351.43539,-3245.1074,171.25615,-9.1476097,9.1476097,-1.69636,0.67863697,16064.313,4.6835294,3.699759,-321.46243,-3227.7126,124.87844,-9.2211304,9.2211304,-2.0310299,872.8042,377.40399,493.71689,678.21619,194.58803,1189.2,1553.2334,116.31291,364.03342,0.43240395,0.56566739,0.77705419,0.22294579,1.3625048,1.7795897,582.42493,1.2945032,0.25494927,3.9542263,2.6687932,1.9965879,565.73438
mol1515,O=C(O)c1ccccc1C(=O)c1ccc(C)cc1,139.5,9,0.44444445,0.80000001,5,2.9704585,8.051362,601,27,12,30,40.828922,1.3609641,12,5,0.16129032,12,31,2,5,0.16129032,17,0,9.8825121,8.6188021,5.5305724,4.8987174,0,240.258,18,0,0,15,0,0,0,0,3,0,0,19,13.120955,10.120955,8.5922241,6.8601732,0,0.52150291,5.2479277,90,1.9651172,1.4016824,-1.4016824,0.20826894,0.23362948,17.213238,36.331627,0,8.458519,10.324173,14.708499,0,31.002581,87.992867,0,0,0,27.133842,7.7675405,0.75124168,0.63875395,0.14485936,0.2487583,0.36124605,0.10389894,180.99884,153.89684,34.901382,59.934055,87.036057,25.032671,1.402,-1.401,1.402,-1.401,0.20827389,0.23340471,0.75124168,0.63875395,0.14485936,0.2487583,0.36124605,0.10389894,180.99884,153.89684,34.901382,59.934055,87.036057,25.032671,0.20827389,0.23340471,14.409972,6.43787,3.5261707,9.663084,4.204936,2.2584441,2.2573695,36.807514,15.034484,6.9408426,3,0,0,2,13,13.566921,0,0,0,164.71057,23.167019,27.133842,2.9242201,0,13.433075,0,25.385227,60.466732,0,0,141.14548,0,33.326015,6.80128,47.724434,0,25.385227,12.7423,0,141.14548,13.433075,33.326015,54.369999,0.73246884,240.93289,328.01123,3.3940001,5.6277637,-132.09592,-788.68433,-66.955254,-9.6758099,9.6758099,-0.64775002,61.780708,6.0397501,-0.65076137,36.761539,0.069306165,-4.9594769,0.81444502,2.641896,0.32315484,15.453773,37.4123,5.3169284,-132.39728,-784.47778,-72.772041,-9.6573801,9.6573801,-0.73003,0.8472147,2405.5103,3.1642056,5.2259707,-123.2711,-774.31287,-76.918732,-9.7426004,9.7426004,-0.67837,455.73178,237.04866,218.68312,347.97791,107.75388,332.34222,306.37506,18.365541,25.967173,0.52014953,0.4798505,0.76355857,0.23644143,0.7292496,0.67227054,261.02798,1.013346,0.10459069,3.2209563,1.446586,1.0416728,237.09375
mol662,Clc1[nH0]c(c[nH0]c1)C(=O)Nc1ccccc1C,98,9,0.44444445,0.80000001,5,2.9991708,7.8667622,542,23,12,27,47.388245,1.7551202,10,4,0.14285715,12,28,1,4,0.14285715,15,0,9.9006701,6.9641018,5.3893828,3.1547005,0,247.685,17,0,0,12,1,0,0,3,1,0,0,18,12.250712,8.1293917,8.1647034,4.3770099,0,0.54234898,5.1699252,84,1.8166823,1.4128094,-1.4128094,0.19549184,0.22693543,19.495708,59.084148,15.710309,8.6190128,0,12.949531,0,33.211121,66.346657,0,0,5.6825762,19.249496,0.13689101,0.84190935,0.51822984,0.10424316,0.15809062,0.48177013,0.053847462,202.46696,124.62675,25.068964,38.018494,115.85871,12.949531,1.413,-1.413,1.413,-1.413,0.19532908,0.22717622,0.84190935,0.51822984,0.10424316,0.15809062,0.48177013,0.053847462,202.46696,124.62675,25.068964,38.018494,115.85871,12.949531,0.19532908,0.22717622,13.432098,6.25,3.7288942,10.090631,4.6037292,2.703774,2.7326198,34.069931,15.61007,6.7388511,3,0,0,1,9,24.932074,0,0,5.6825762,165.03192,35.35939,0,2.71702,0,56.840595,0,0,29.804539,0,0,108.07323,0,75.231407,6.6514201,23.862217,33.57106,0,5.9423227,23.839277,105.00145,5.2587838,72.474655,54.880001,0.80424279,240.48546,307.97293,1.84253,2.3144181,-129.56131,-723.76538,36.596199,-8.9925499,8.9925499,-1.11807,58.319149,12.192309,1.5788833,41.286583,0.00036180299,-2.5228915,1.2817513,3.6897891,1.0808096,-0.131644,39.707699,2.1768007,-128.91516,-719.75879,23.28764,-9.2927303,9.2927303,-1.2437201,0.25482425,2933.5728,3.4415064,2.4834373,-115.8714,-702.698,20.87932,-9.0636702,9.0636702,-1.12177,451.79678,250.98352,200.81328,401.53888,50.257912,354.63971,283.74918,50.170235,70.890541,0.55552298,0.44447699,0.88875991,0.11124008,0.78495401,0.62804598,252.67346,1.0792375,0.0059893001,3.1979325,1.6979959,0.24748981,229.5
mol1380,O=C1N(c2ccccc2)C(c2ccccc2)C1c1ccccc1,133.5,10,0.5,1,5,3.0775671,8.7923059,1120,35,18,40,51.151588,1.2787898,17,3,0.069767445,18,43,1,3,0.069767445,24,0,12.670417,11.814955,7.8409462,6.9314094,0,299.37299,23,0,0,21,0,0,0,1,1,0,0,26,15.648053,14.070704,11.360173,9.7828226,0,0.46357921,5.7004399,124,1.5072535,1.4870311,-1.4870311,0.16013785,0.20385383,10.964937,71.392136,0,0,12.949531,0,0,28.926888,159.31375,0,0,0,13.566921,0,0.91075331,0.67922562,0.045662317,0.089246675,0.32077435,0.043584362,270.59772,201.80756,13.566921,26.516451,95.306602,12.949531,1.489,-1.488,1.489,-1.488,0.15983881,0.20362903,0.91075331,0.67922562,0.045662317,0.089246675,0.32077435,0.043584362,270.59772,201.80756,13.566921,26.516451,95.306602,12.949531,0.15983881,0.20362903,16.467455,7.4861112,3.2544379,11.288644,5.0355358,2.1577351,2.4714944,50.197479,21.522518,9.3223019,1,0,0,0,19,13.566921,0,0,0,250.45259,19.649082,0,4.6538,3.1243138,5.2587838,23.862217,0,6.37115,0,4.4107962,264.64777,3.9819686,2.7567475,9.2405005,23.862217,0,3.1243138,14.763915,2.7567475,264.64777,5.2587838,0,20.309999,0.6846084,297.11417,437.29086,4.5580001,3.5182161,-149.48587,-1116.4087,84.230301,-8.6015902,8.6015902,0.059220001,65.526276,16.55183,-0.47834629,44.013901,0.021645883,-1.5395718,-5.0725698,8.8943539,0.34944227,1.1171105,44.492249,3.449944,-149.69243,-1105.9929,66.078827,-8.5542002,8.5542002,-0.13872001,0.59016156,3534.0789,3.4358311,3.2106276,-138.92897,-1095.2604,68.17115,-8.6402998,8.6402998,-0.080700003,541.36157,312.17053,229.19104,508.2767,33.08485,464.82193,341.03625,82.979492,123.78566,0.57663965,0.42336038,0.93888587,0.061114151,0.85861641,0.62996024,334.7739,0.95765841,0.16883428,3.0180478,2.0053737,1.2400992,312.60938
mol3630,O=C1C(=CC=C2C(=O)C3(C)CCC2C3(C)C)C2CCC1(C)C2(C)C,239.5,9,0.44444445,0.80000001,5,3.077934,8.8781557,1248,51,0,54,63.449711,1.1749947,30,7,0.12280702,0,57,4,9,0.15789473,53,0,15.954325,15.137828,9.4972363,9.0889874,1,326.47998,24,0,0,22,0,0,0,0,2,0,0,27,17.706743,15.706742,10.982835,9.8281336,0,0.44886449,5.7548876,150,1.4989619,1.2441938,-1.2441938,0.13331224,0.23451327,119.43081,8.5307722,0,16.917038,0,0,0,39.222332,136.99588,0,0,0,27.133842,0,0.92208081,0.58395791,0.077919163,0.077919163,0.41604209,0,321.09683,203.35205,27.133842,27.133842,144.87862,0,1.252,-1.2460001,1.252,-1.2460001,0.13258786,0.23434992,0.92208081,0.58395791,0.077919163,0.077919163,0.41604209,0,321.09683,203.35205,27.133842,27.133842,144.87862,0,0.13258786,0.23434992,17.415638,4.8315973,1.8069333,15.025299,4.1402431,1.5408304,2.5920162,60.327789,34.712212,9.504694,2,0,0,0,20,27.133842,0,0,0,280.13583,16.917038,0,4.8895998,0,11.375222,47.724434,0,8.8215923,6.37115,0,35.286369,75.473625,199.95609,9.5403996,47.724434,0,8.8215923,6.37115,0,110.75999,11.375222,199.95609,34.139999,0.67134422,348.23065,486.30789,3.7739999,3.9645269,-167.53345,-1468.9454,105.85032,-6.6206102,6.6206102,-2.4998,532.71948,375.56952,1.3253007,82.122093,0.16709645,-6.4708924,-17.853102,77.986977,0.06578885,15.154645,80.711243,4.1143289,-167.80508,-1444.501,235.80228,-7.0075998,7.0075998,-2.32969,0.97310156,3833.7168,3.4267445,3.4770222,-158.11938,-1455.6923,174.95352,-6.8642101,6.8642101,-2.1426599,534.19794,338.85242,195.34552,470.75537,63.442554,424.24323,243.40051,143.5069,180.84271,0.63431996,0.36568004,0.88123775,0.11876226,0.79416859,0.45563731,378.06628,0.924586,0.20492594,3.0234873,1.6394382,1.3686948,353.10938
mol232,N(C)(C)C(c1ccccc1)c1ccccc1,69,8,0.5,1,4,2.7296617,7.7256403,423,22,12,33,38.374779,1.1628721,17,5,0.14705883,12,34,0,5,0.14705883,22,0,9.7980661,9.350853,5.5513434,4.3987174,0,211.308,16,0,0,15,0,0,0,1,0,0,0,17,11.380469,10.803119,7.7876935,6.2996597,0,0.56510133,5.0874629,78,1.9796326,0.9701004,-0.9701004,0.064002477,0.30686498,25.592316,50.065208,0,0,0,0,0,50.894459,122.54904,0,0,0,0,0,1,0.69627774,0,0,0.30372226,0,249.10101,173.4435,0,0,75.657524,0,0.97000003,-0.97000003,0.97000003,-0.97000003,0.063917525,0.3072165,1,0.69627774,0,0,0.30372226,0,249.10101,173.4435,0,0,75.657524,0,0.063917525,0.3072165,12.456747,6.0743804,3.25,9.0254297,4.2972898,2.2581394,2.4240556,38.83548,20.56452,6.9064341,1,0,0,0,15,0,0,0,0,237.0005,0,0,3.4331,0,3.1243138,0,0,6.37115,65.794373,0,176.43184,3.9819686,0,6.8525,0,3.1243138,0,10.353119,0,176.43184,0,65.794373,3.24,0.63070565,249.10101,335.03424,3.8640001,0.81661129,-102.34959,-678.41272,60.064739,-9.2484798,9.2484798,0.33853,51.406181,2.6914747,1.4379696,41.551079,0.0091938721,0.074708082,0.40248156,5.669064,0.076239742,1.0828887,40.11311,0.60256451,-102.51645,-672.37024,65.832298,-9.1836004,9.1836004,0.10959,0.19922829,1758.6727,2.8849251,0.89913404,-95.428642,-664.44983,49.137539,-9.1708803,9.1708803,0.18437,456.19424,274.99442,181.19984,455.49319,0.70105517,266.74457,175.76385,93.794556,90.980721,0.60280114,0.39719889,0.99846327,0.001536747,0.58471709,0.3852829,265.27908,0.87413299,0.28728494,2.3810856,1.8850205,1.2762374,241.73438
mol3056,Clc1ccc(cc1)c1oc(cc1)C=C1C(=O)CC(C)(C)CC1=O,205.5,13,0.46153846,0.85714287,7,3.4457119,8.7229471,1283,34,11,40,57.924744,1.4481187,17,4,0.095238097,11,42,3,5,0.11904762,28,0,13.814303,11.455666,7.857058,6.4736147,1,328.79498,23,0,0,19,1,0,0,0,3,0,0,25,16.61252,12.905413,10.838137,8.2895899,0,0.45137304,5.643856,124,1.5029162,1.4831758,-1.4831758,0.11268485,0.30705103,66.784775,32.066242,16.917038,16.917038,0,0,0,85.784325,67.077301,0,0,0,27.133842,2.503756,0.90596741,0.57902384,0.094032593,0.094032593,0.42097619,0,285.54672,182.49922,29.637598,29.637598,132.68509,0,1.4859999,-1.484,1.4859999,-1.484,0.11238223,0.30660376,0.90596741,0.57902384,0.094032593,0.094032593,0.42097619,0,285.54672,182.49922,29.637598,29.637598,132.68509,0,0.11238223,0.30660376,17.811199,7.0869246,4.3456788,13.6913,5.3776736,3.2653387,3.2011888,49.361481,22.836519,9.0923586,2,0,0,0,16,27.133842,0,0,0,239.61212,36.337833,0,4.9678998,0,11.375222,47.724434,0,5.4488211,12.692922,0,117.99411,55.379993,105.80067,9.0500002,57.231777,0,0,8.6343956,12.135002,143.59592,29.018406,105.80067,47.279999,0.76476943,315.18433,429.92694,3.9189999,3.4089255,-173.44106,-1150.2799,-39.394909,-8.6653996,8.6653996,-1.20919,53.333328,9.6358757,-3.6963882,33.905399,0.13526703,-4.4289961,0.26988581,3.9163604,0.13713145,5.4705429,37.601788,4.0673294,-172.97467,-1139.0597,-47.234531,-8.77143,8.77143,-1.11339,1.1836256,7206.4214,4.6816316,2.9627705,-160.85469,-1129.7145,-54.404369,-8.6864901,8.6864901,-1.21179,571.35327,305.69519,265.65808,514.59131,56.761967,454.26303,394.23657,40.037113,60.026466,0.5350371,0.4649629,0.90065348,0.099346541,0.7950651,0.69000494,343.07874,1.0618064,0.034787174,4.4390941,1.4031425,0.82794964,309.65625
mol1354,Clc1cc(CC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-],132.5,11,0.45454547,0.83333331,6,3.2241218,8.6366758,1063,34,12,31,58.138153,1.8754243,9,5,0.15625,12,32,3,5,0.15625,17,0,11.818121,7.7485585,6.4710722,4.522491,0,320.68799,22,0,0,14,1,0,0,2,5,0,0,23,16.275656,9.1209555,10.396754,6.2659864,0,0.4530769,5.523562,110,1.9870721,1.7146225,-1.7146225,0.1724547,0.17012925,21.649164,50.168674,4.5197463,8.458519,0,13.399102,0,12.254904,90.856468,0,0,0,81.429016,0,0.66460496,0.65269601,0.28800413,0.33539504,0.34730402,0.04739093,187.90747,184.54039,81.429016,94.828117,98.195206,13.399102,1.715,-1.714,1.715,-1.714,0.17259476,0.17036173,0.66460496,0.65269601,0.28800413,0.33539504,0.34730402,0.04739093,187.90747,184.54039,81.429016,94.828117,98.195206,13.399102,0.17259476,0.17036173,18.340265,8.203125,4.75,13.470915,5.9292951,3.3935251,3.6305921,39.031136,13.728863,7.8244424,1,0,0,0,14,13.566921,0,0,0,173.0428,89.719719,0,3.6080699,0,19.858843,0,101.87002,30.233366,18.868406,0,127.0029,0,44.66214,7.9577298,38.033447,0,101.87002,6.37115,9.014102,142.3707,5.6876111,39.148643,108.71,0.89667571,282.7356,357.64099,4.0409999,6.3259978,-186.39059,-1123.375,29.304399,-10.15662,10.15662,-1.77318,59.860088,7.8080072,-9.0086317,34.238205,0.038115587,-6.57727,1.7914399,3.90272,0.68166202,12.0816,43.246838,5.3437939,-185.93498,-1111.3807,46.921749,-9.9056797,9.9056797,-2.03215,1.3107539,4693.1973,3.8255427,6.0701137,-169.12131,-1094.9105,0.52181,-10.18681,10.18681,-1.82779,507.93091,187.92188,320.00903,334.88037,173.05055,322.28604,548.49548,132.08716,226.20946,0.36997527,0.63002473,0.65930295,0.34069702,0.6345076,1.0798624,298.21478,1.2461464,0.093525641,3.5427675,1.256704,1.0834478,257.34375
mol68,[N-]=[N+]=Nc1ccccc1c1ccccc1,49,8,0.5,1,4,2.7413402,7.5227513,364,20,12,24,33.735336,1.4056391,9,2,0.079999998,12,25,2,3,0.12,11,0,8.0377932,6.6961522,4.6116405,3.9880338,1,195.22499,15,0,0,12,0,0,0,3,0,0,0,16,10.510225,8.0960121,7.4150147,5.7996597,0,0.59002918,5,72,1.9221773,0.6116181,-0.6116181,0.10197654,0.10091688,19.859055,38.388474,0,0,0,0,0,25.898033,119.71517,0,0,0,0,0,1,0.71427786,0,0,0.28572217,0,203.86073,145.6132,0,0,58.247528,0,0.611,-0.611,0.611,-0.611,0.101473,0.101473,1,0.71427786,0,0,0.28572217,0,203.86073,145.6132,0,0,58.247528,0,0.101473,0.101473,11.484375,5.915,2.9822485,7.0311842,3.4781659,1.6958803,1.6303749,30.421137,10.498863,6.0092039,2,0,0,0,11,30.901993,0,0,0,146.69353,19.859055,0,4.2954001,0,0,0,0,0,16.663008,0,212.02452,0,2.7567475,6.0683999,0,16.663008,46.864708,0,9.1278973,158.78867,0,0,24.719999,0.71268761,203.86073,273.92786,2.9219999,1.7771478,-98.762932,-558.24841,138.50864,-9.3038797,9.3038797,-0.26071,44.959164,0.92214626,0.43431947,30.721939,0.0066891215,-0.11458545,-0.49975339,3.9395628,0.11864579,9.8685808,30.287621,1.5975235,-98.844391,-556.17224,124.74774,-9.1863298,9.1863298,-0.31029999,0.16408624,1428.2303,2.7047768,1.7150755,-88.619102,-541.7533,129.33997,-9.4806499,9.4806499,-0.32717001,405.73053,192.15546,213.57509,405.73053,0,117.40698,130.49438,21.41964,13.087399,0.47360361,0.52639639,1,0,0.28937182,0.32162818,223.94655,0.99731797,0.15661171,2.5835416,1.3988228,1.0224159,195.75
mol423,OCCC1C(O)C2(C)CCC1C2(C)C,83,6,0.5,1,3,2.3647516,7.3467569,259,26,0,36,42.990253,1.1941737,22,7,0.1891892,0,37,0,7,0.1891892,37,0,9.4549055,8.5604782,5.7384934,5.1640668,0,198.306,14,0,0,12,0,0,0,0,2,0,0,15,10.560478,8.5604782,6.448524,5.1640668,0,0.61744827,4.9068904,80,2.2918291,1.1415768,-1.1415768,0.18379167,0.34600925,87.462852,17.701086,0,0,20.648346,0,0,26.103939,56.243034,0,0,0,0,15.535081,0.83824611,0.43757054,0.069447801,0.16175388,0.56242949,0.09230607,187.51091,97.88205,15.535081,36.183426,125.81229,20.648346,1.146,-1.141,1.146,-1.141,0.18324608,0.34618756,0.83824611,0.43757054,0.069447801,0.16175388,0.56242949,0.09230607,187.51091,97.88205,15.535081,36.183426,125.81229,20.648346,0.18324608,0.34618756,10.515555,2.9951999,1.0969529,10.515555,2.9951999,1.0969529,2.249728,37.393448,24.050554,5.5857797,2,0,0,2,12,0,0,0,0,170.5849,0,27.133842,1.802,50.770454,0,6.4686494,20.926258,8.8215923,0,0,0,56.605217,99.978043,5.5811601,0,50.770454,8.8215923,6.4686494,0,56.605217,20.926258,99.978043,40.459999,0.66927779,223.69434,296.29849,2.1040001,1.8269061,-107.61958,-705.22766,-121.48319,-9.4923,9.4923,0.98725998,305.13324,180.2726,0.90683532,68.289062,0,-2.6108429,0.68928295,45.480442,0.18931998,10.401843,67.382233,1.6665839,-108.04179,-691.04266,-92.979317,-9.0964298,9.0964298,0.60343999,0.35252467,1331.9899,2.591687,1.745351,-101.8867,-690.38989,-108.78869,-8.9502697,8.9502697,0.96302998,394.39194,294.14502,96.00705,314.39377,79.998154,337.09021,109.54404,198.13799,227.54617,0.74581909,0.24343055,0.79716074,0.20283923,0.85470867,0.27775428,230.36891,0.94961345,0.25968409,2.1635275,1.5743022,1.1025164,208.82812
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mol1252,Clc1ccc(c(Cl)c1)C(=O)c1ccc(OC)c(OC)c1,127.5,11,0.45454547,0.83333331,6,3.1594868,8.3468447,823,32,12,32,51.622204,1.6131939,12,6,0.18181819,12,33,1,6,0.18181819,20,0,12.456634,8.9641018,6.5388303,3.9760678,0,311.164,20,0,0,15,2,0,0,0,3,0,0,21,14.698306,10.284093,9.5620804,5.5993195,0,0.48464775,5.3923173,100,1.9477866,1.3537465,-1.3537465,0.14376219,0.25510028,58.93214,55.70438,16.917038,8.458519,0,0,0,73.529427,59.163895,0,0,0,13.566921,5.0075121,0.93623167,0.51932108,0.06376835,0.06376835,0.48067895,0,272.70538,151.26775,18.574432,18.574432,140.01208,0,1.355,-1.352,1.355,-1.352,0.14391144,0.25517753,0.93623167,0.51932108,0.06376835,0.06376835,0.48067895,0,272.70538,151.26775,18.574432,18.574432,140.01208,0,0.14391144,0.25517753,16.371881,7.3198571,3.8144045,14.077838,6.241117,3.2321703,4.3930717,41.167515,18.748484,8.0465288,1,0,0,0,14,13.566921,0,0,0,238.7883,30.38307,0,4.2941999,21.999775,5.6876111,0,0,30.233366,70.767738,0,112.86032,0,88.784142,8.0120497,23.862217,21.999775,0,16.858006,7.0012131,105.85911,5.6876111,149.06502,35.529999,0.8374871,291.27982,371.54483,4.3387399,4.6653461,-164.47659,-975.5415,-62.503868,-9.1438103,9.1438103,-0.63371003,78.987823,14.785653,1.597349,45.821358,0.047393754,-4.1113739,1.6544663,3.1337416,0.07512521,13.545206,44.22401,4.101964,-163.12788,-963.01514,-70.853447,-9.1866999,9.1866999,-0.83930999,0.91294008,4517.2139,3.8101377,4.3181281,-150.69231,-956.3974,-64.128273,-9.2394896,9.2394896,-0.63666999,521.96844,281.19974,240.76871,481.41223,40.556206,381.02563,325.51929,40.431026,55.506348,0.53872937,0.46127063,0.92230141,0.077698581,0.72997832,0.62363786,304.58929,1.1707523,0.087713338,3.5075452,1.5573632,1.0388099,265.78125
mol2257,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(C)CCc1ccc2ccc([nH0]c2c1)C,168.5,9,0.55555558,1.25,4,2.8617465,8.7017908,874,46,16,50,88.695595,1.773912,18,9,0.17647059,17,51,4,9,0.17647059,30,0,17.049471,11.955666,9.1517353,6.5105247,1,442.384,32,0,0,20,0,0,0,4,8,0,0,33,23.999271,13.560114,14.988978,8.5536804,0,0.3448742,6.044394,158,1.056469e-08,2.7765696,-2.7765696,0.11297733,0.12583767,60.263264,73.151161,8.458519,0,18.782692,6.6995511,13.399102,72.915016,36.764713,0,0,0,121.04264,7.7675405,0.60001469,0.56885678,0.30724379,0.39998531,0.43114322,0.092741519,251.55267,238.48991,128.81018,167.69153,180.75429,38.881344,2.777,-2.7750001,2.777,-2.7750001,0.11307166,0.12576577,0.60001469,0.56885678,0.30724379,0.39998531,0.43114322,0.092741519,251.55267,238.48991,128.81018,167.69153,180.75429,38.881344,0.11307166,0.12576577,28.23875,13.185255,8.6280994,19.919973,9.187973,5.9606223,5.7195053,58.018272,25.723726,11.038939,3,0,0,1,16,19.249496,0,0,0,217.59453,152.20795,13.566921,4.1815901,25.385227,43.729988,23.862217,152.80502,5.9423227,18.868406,0,128.21939,18.868406,80.165703,11.3552,45.119064,42.170757,152.80502,11.185751,12.987344,161.23911,5.6876111,66.652031,187.64999,0.84386647,419.2442,524.23456,3.9679999,3.4460433,-268.38474,-2094.8789,-2.26106,-9.3308496,9.3308496,-2.3508401,67.727707,12.028,-19.77338,42.125847,0.094823845,-12.904999,2.3859668,5.9387074,4.0287771,5.1543593,61.899227,3.5243731,-269.09894,-2054.0471,25.16416,-9.2867699,9.2867699,-2.54286,0.50507796,8177.1104,4.2993245,3.1834688,-244.42746,-2056.0017,-55.27206,-9.46208,9.46208,-2.3624101,635.19287,311.69897,320.97684,376.67429,258.51859,865.58801,890.71075,9.2778788,25.122717,0.49071547,0.50532186,0.59300774,0.40699226,1.3627169,1.4022682,446.64737,1.1586894,0.13394243,3.9432592,1.7937075,1.4431598,381.79688
mol641,ClC1N2Oc3ccc[nH0]c3C2=C(C(=O)OC(C)CC)C(Cl)C1Cl,96.5,10,0.5,1,5,3.0262754,8.7953577,1065,42,6,38,70.70475,1.8606514,15,6,0.15000001,6,40,2,6,0.15000001,32,0,14.769411,9.248559,8.5616102,4.6033888,1,377.655,23,0,0,15,3,0,0,2,3,0,0,25,16.723249,10.02458,10.951596,5.4342871,0,0.45137304,5.643856,124,1.8586559,1.7297871,-1.7297871,0.16948038,0.17838044,50.869003,45.603035,20.615238,0,0,14.708499,0,51.958797,18.747677,88.745842,0,0,25.151855,2.503756,0.86715704,0.58672237,0.086720891,0.13284296,0.41327766,0.04612207,276.53958,187.10793,27.655613,42.364113,131.79578,14.708499,1.726,-1.729,1.726,-1.729,0.16975667,0.17871602,0.86715704,0.58672237,0.086720891,0.13284296,0.41327766,0.04612207,276.53958,187.10793,27.655613,42.364113,131.79578,14.708499,0.16975667,0.17871602,17.811199,7.0869246,3.1327875,17.781649,7.074615,3.127162,5.469492,47.547894,24.428104,8.962327,2,0,0,0,14,19.249496,0,0,0,244.00504,44.972237,0,3.5371001,11.218763,30.26964,55.079411,0,2.7567475,3.185575,0,55.257473,18.868406,189.34138,8.8392,34.862103,33.742939,0,31.403055,2.7567475,71.369133,7.7454643,184.09796,51.66,0.90448815,318.90372,417.53448,3.4630001,4.6433439,-200.36066,-1354.0648,-27.212429,-9.3701897,9.3701897,-1.21742,60.984436,27.449242,-1.2103705,28.553391,0.059008002,-2.9401338,-0.12142921,3.6789494,0.56216717,1.3652735,29.763762,6.0288086,-198.30339,-1338.9626,-56.195099,-9.4556704,9.4556704,-1.47128,0.8519398,4680.5029,3.5204537,4.3030319,-180.47829,-1324.0618,-50.40266,-9.3213196,9.3213196,-1.2280999,565.14856,287.11945,278.02908,527.51703,37.631516,495.56818,480.71228,9.0903864,14.855919,0.50804245,0.49195752,0.93341303,0.066586949,0.8768813,0.85059458,347.73672,1.217935,0.099707514,3.0066676,2.2634296,0.94940031,310.07812
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mol3405,O=[N+]([O-])C=1C=C2=NC(c3ccccc3)=C(OC(=O)C)C2=CC=1C=Cc1ccccc1,224,14,0.5,1,7,3.5242205,9.5462141,2440,47,12,47,71.539711,1.5221214,17,7,0.14,12,50,8,8,0.16,30,0,16.110325,13.582904,9.2850924,7.6367512,1,397.41,30,0,0,24,0,0,0,2,4,0,0,33,21.087212,16.095648,14.524878,10.8265,0,0.37824166,6.044394,158,1.4544829,2.001014,-2.001014,0.14006415,0.13205586,46.007278,74.860069,6.6995511,0,0,21.408051,0,35.176868,134.80394,0,0,8.1863317,47.497971,0,0.79422289,0.60235178,0.14863414,0.20577712,0.39764822,0.057142984,297.5477,225.66512,55.684299,77.092354,148.97495,21.408051,2.053,-2.052,2.053,-2.052,0.13979542,0.13352826,0.79422289,0.59765673,0.14863414,0.20577712,0.4023433,0.057142984,297.5477,223.90614,55.684299,77.092354,150.73392,21.408051,0.13979542,0.13352826,23.168043,10.744802,5.6887932,15.512913,7.0860424,3.7114129,3.6641719,58.983482,24.034519,11.283862,2,0,0,0,20,19.249496,0,0,0,263.58957,79.700478,0,4.8351998,0,17.587828,34.862103,50.935009,6.37115,29.931635,0,232.11815,17.643185,33.326015,11.47124,41.94772,16.78553,50.935009,19.517254,2.7567475,229.36139,28.145395,33.326015,84.480003,0.75290102,374.64008,527.83826,5.954,8.3657608,-216.59673,-1618.2385,93.830299,-8.9029198,8.9829998,-5.89856,156.31653,40.691082,-3.3084865,55.456982,0.059436936,-8.52279,3.6334457,41.900829,41.237514,14.574755,58.765469,7.9325795,-217.00487,-1605.4043,73.657852,-9.1967096,9.0344696,-5.8531699,1.3652974,8768.4521,4.6972327,8.0143385,-199.39056,-1586.6394,61.849869,-9.1327801,9.0973997,-6.0110202,677.41803,367.44241,309.97562,556.21991,121.19813,735.25226,620.57117,57.466808,114.68111,0.54241604,0.45758393,0.82108814,0.17891186,1.0853746,0.91608304,413.90097,1.0596275,0.017691035,4.6741166,2.1716361,0.62169325,375.04688
mol3358,Sc1[nH0][nH0]c([nH0]1N=Cc1ccc2OCOc2c1)C(F)(F)F,221,10,0.5,1,5,3.2195172,8.4752741,969,30,11,28,62.145817,2.2194934,7,4,0.13333334,11,30,1,5,0.16666667,18,0,11.097393,6.0165076,6.0527005,2.2767091,1,316.263,21,0,0,11,0,3,0,4,2,0,1,23,15.03517,6.9222851,9.9485083,3.16325,0,0.48250595,5.523562,114,1.5220823,1.9198524,-1.9198524,0.23655605,0.16410182,0,42.33823,24.698135,21.201273,13.166624,11.190562,9.0455017,26.718348,12.254904,45.205067,45.146946,0,0,5.0075121,0.84994441,0.52479255,0.01956265,0.15005562,0.47520745,0.13049296,217.56291,134.33278,5.0075121,38.410202,121.64033,33.402691,1.919,-1.919,1.919,-1.919,0.23658155,0.16414799,0.84994441,0.52479255,0.01956265,0.15005562,0.47520745,0.13049296,217.56291,134.33278,5.0075121,38.410202,121.64033,33.402691,0.23658155,0.16414799,15.879017,6.2456746,3.5045972,12.562866,4.8792524,2.7113543,2.9189239,34.602551,20.673449,6.9417305,3,0,0,0,11,28.263119,0,0,0,174.3979,46.281738,0,2.28,21.999775,35.102585,17.214357,22.984112,5.513495,63.463196,7.7595162,52.929554,0,55.367195,6.7951002,0,118.64571,8.4525948,16.000351,0,52.929554,22.984112,63.321468,100.33,0.98854172,255.97311,319.92883,3.14376,6.5827985,-200.30588,-1108.5833,-59.033569,-9.3048401,9.3048401,-1.40698,48.963612,9.9052992,4.7481775,27.599607,0.11115782,-2.3544226,0.7323271,2.1478717,0.29880291,8.4673471,22.851431,7.0415764,-201.35748,-1110.6224,-117.08077,-9.4708595,9.4708595,-1.49668,0.67864561,4448.3574,3.7503831,6.932404,-180.02435,-1069.1101,-88.816689,-9.5187101,9.5187101,-1.66254,485.45309,204.42421,281.0289,430.85242,54.600689,392.29007,539.29443,76.604683,147.00439,0.42109981,0.57890022,0.88752633,0.11247367,0.80809051,1.1109095,269.94955,1.3531777,0.067898922,3.3960364,1.647607,0.88491952,233.71875
mol822,S1c2[nH0][nH0]c([nH0]2N=C1c1ccc(OC)c(OC)c1)COc1ccccc1,106,15,0.46666667,0.875,8,3.6358058,9.0766258,1848,39,17,42,74.663795,1.7777094,16,8,0.17777778,17,45,1,8,0.17777778,27,0,15.064253,10.825909,8.712594,4.2522707,0,368.41699,26,0,0,18,0,0,0,4,3,0,1,29,17.93251,12.405413,12.779519,6.0244045,0,0.42228913,5.8579812,138,1.2745522,1.9871683,-1.9871683,0.10987966,0.17378554,52.203854,76.704697,40.543945,11.190562,13.166624,0,0,81.035141,36.764713,18.842079,9.4210396,0,0,7.5112681,0.9404754,0.44208792,0.021622384,0.059524611,0.55791205,0.037902229,326.70602,153.57423,7.5112681,20.677893,193.80968,13.166624,1.988,-1.9859999,1.988,-1.9859999,0.10965795,0.17371601,0.9404754,0.44208792,0.021622384,0.059524611,0.55791205,0.037902229,326.70602,153.57423,7.5112681,20.677893,193.80968,13.166624,0.10965795,0.17371601,19.322235,9,4.3795042,14.559127,6.6989694,3.2313502,3.7511978,52.054688,28.819311,10.048694,3,0,0,0,13,28.263119,0,0,0,241.81245,65.919624,0,3.2283001,32.999664,36.224491,0,0,5.513495,88.123825,0,141.14548,0,68.876083,9.8339996,0,84.765259,0.69307917,21.24378,0,162.07173,1.1219065,102.98727,70.760002,0.79808146,347.38391,461.6283,3.5747399,7.500525,-195.25609,-1348.3446,85.992142,-9.1068001,9.1068001,-1.2472399,93.144928,30.943005,3.1983016,50.477566,0.03832468,-0.21020569,1.3256663,5.0616264,0.26390284,5.2987437,47.279263,6.9272809,-197.23677,-1342.5762,17.49202,-8.9917898,8.9917898,-1.3226399,0.90348947,8139.8066,4.7004261,7.7412195,-177.36847,-1314.9836,64.261497,-9.2385597,9.2385597,-1.61577,639.13617,385.78555,253.35063,607.5816,31.554571,766.94171,503.15436,132.43494,263.78735,0.60360461,0.39639539,0.95062935,0.049370654,1.199966,0.78724122,370.61255,1.0943418,0.042153515,4.7945185,2.0108707,0.98437798,336.65625
mol2643,ON=C1C=C(OC)C2CCC1(C)C2(C)C,185,6,0.33333334,0.5,4,2.3279989,7.5698776,304,31,0,34,47.243565,1.3895166,19,6,0.17142858,0,35,2,7,0.2,33,0,9.8715897,8.5689144,5.4524813,4.416502,0,209.289,15,0,0,12,0,0,0,1,2,0,0,16,11.267585,8.8533716,6.9696922,4.7389817,0,0.59002918,5,84,2.3566761,1.0383703,-1.0383703,0.23750918,0.33881688,84.713058,32.219616,0,0,10.324173,0,0,29.65753,56.243034,10.885262,0,0,11.166143,2.503756,0.89906269,0.46466085,0.057506002,0.10093733,0.53533918,0.043431327,213.71851,110.45573,13.6699,23.994072,127.25685,10.324173,1.0420001,-1.039,1.0420001,-1.039,0.23704414,0.33878729,0.89906269,0.46466085,0.057506002,0.10093733,0.53533918,0.043431327,213.71851,110.45573,13.6699,23.994072,127.25685,10.324173,0.23704414,0.33878729,11.484375,3.5,1.3254437,10.188864,3.0767579,1.1564373,2.0899112,36.493069,22.686934,5.8820224,2,0,0,1,10,10.885262,0,0,0,173.51781,17.661827,16.965525,2.803,0,2.7567475,36.603989,0,4.4107962,60.027157,0,17.643185,37.736813,99.978043,5.9767799,10.999887,19.399862,30.014898,5.2434282,0,55.379993,2.7567475,135.36191,41.82,0.69564104,237.71257,300.85776,2.395,1.7513204,-114.64239,-726.52771,-20.230391,-9.19662,9.19662,0.14841001,387.12604,210.55498,0.098761171,86.311478,0.70239389,-3.472616,-0.37962815,71.901421,0.93154657,18.887709,86.042252,2.0422938,-114.89672,-724.37585,65.928879,-6.27356,6.27356,-2.62395,0.42518914,1282.5135,2.4754705,1.8938619,-106.77641,-714.00995,-22.170839,-9.4000502,9.4000502,0.025590001,403.39578,305.30923,98.086533,349.13882,54.256943,318.13223,101.91191,207.2227,216.22032,0.75684786,0.24315211,0.8654995,0.13450052,0.78863549,0.25263503,236.052,0.97082669,0.5725134,1.9466903,1.530987,1.4729557,215.57812
mol3577,O(C)c1ccc(cc1OC)CC1NCCC=2c3ccccc3N=C=21,236.5,12,0.5,1,6,3.3603435,8.8691235,1354,40,6,45,64.456161,1.4323591,21,6,0.125,6,48,4,6,0.125,38,0,14.003833,12.240123,8.2836018,5.9694142,0,321.39999,24,0,0,20,0,0,0,2,2,0,0,27,16.518297,13.68987,11.796356,7.8409014,0,0.44886449,5.7548876,130,1.3809812,1.685311,-1.685311,0.077100195,0.20491256,98.399841,62.14957,32.235603,0,0,0,0,58.584419,49.019615,0,0,0,5.6825762,5.1444035,0.96521074,0.38054278,0.034789272,0.034789272,0.61945724,0,300.38904,118.43102,10.82698,10.82698,192.78502,0,1.645,-1.6440001,1.645,-1.6440001,0.074772038,0.20985402,0.96521074,0.39497331,0.034789272,0.034789272,0.60502666,0,300.38904,122.92203,10.82698,10.82698,188.29401,0,0.074772038,0.20985402,17.415638,7.7091413,3.4855967,13.327375,5.8257661,2.6102901,3.2350903,53.006653,28.769346,9.3882895,2,0,0,1,17,5.6825762,0,0,0,253.91754,28.624102,5.6825762,3.01736,40.010525,2.7567475,3.9819686,22.421547,3.185575,112.79282,0,123.50229,18.868406,10.486856,9.5641699,0,38.785305,21.99272,24.025549,0,161.23911,21.196325,70.767738,42.849998,0.70544952,311.21603,455.59604,2.5057399,3.5026734,-169.1889,-1228.729,38.643749,-8.5939398,8.4001398,-5.2351499,157.10907,41.839535,3.6312065,50.444946,0.022575505,-8.3078232,-8.0945692,71.539825,76.171829,1.3567532,46.81374,3.4714282,-169.58603,-1220.0637,17.892969,-8.5936403,8.5045605,-5.3438902,0.70042396,6146.8662,4.3732462,3.3272011,-156.22252,-1206.7081,24.976601,-8.69837,8.5586796,-5.4145002,600.80865,436.13739,153.49261,575.54462,25.264067,735.32764,258.63507,282.64478,476.6926,0.72591728,0.25547671,0.95794988,0.042050105,1.2238965,0.43047825,354.19019,0.98683554,0.054407019,4.3430781,1.6774008,1.0130366,325.6875
mol899,O=C(O)C1CCC(OC1(C)C)(C)C(O)(C)C,110.5,7,0.42857143,0.75,4,2.621084,7.7306719,395,28,0,38,50.294201,1.3235316,22,9,0.23684211,0,38,1,9,0.23684211,37,0,10.702488,8.9915638,5.6487379,4.5891519,0,230.304,16,0,0,12,0,0,0,0,4,0,0,16,12.776021,9.0689144,6.9956174,4.63381,0,0.54356444,5,86,2.903419,1.5735041,-1.5735041,0.16870286,0.24549255,85.307716,0,0,0,20.648346,14.708499,0,111.14101,0,0,0,0,13.566921,18.038837,0.74578696,0.54191583,0.11998633,0.25421306,0.45808417,0.13422674,196.44873,142.74677,31.605757,66.962601,120.66457,35.356846,1.574,-1.573,1.574,-1.573,0.16836086,0.24539097,0.74578696,0.54191583,0.11998633,0.25421306,0.45808417,0.13422674,196.44873,142.74677,31.605757,66.962601,120.66457,35.356846,0.16836086,0.24539097,14.0625,4.0329218,2.6514049,13.252395,3.7846954,2.4803987,3.1347673,38.997444,26.924555,5.9915633,4,0,0,3,11,2.503756,0,0,0,180.86778,14.708499,40.700764,1.8058,25.385227,7.7454643,34.862103,25.385227,4.4107962,0,0,0,37.736813,166.63008,6.0226598,34.862103,25.385227,29.796022,0,0,37.736813,7.7454643,166.63008,66.760002,0.71515256,263.41135,322.03476,1.762,4.8868518,-135.40868,-913.12189,-201.47665,-10.34561,10.34561,1.02702,56.562664,13.619457,-2.1997278,23.005772,0.015896484,-0.47460869,1.0081117,5.5255637,0.16179229,13.387864,25.2055,5.0387697,-135.96002,-897.55261,-160.05838,-10.59097,10.59097,0.90096998,0.8341794,1776.3635,2.7772515,4.5182133,-127.37955,-898.2901,-201.7466,-10.69925,10.69925,0.95629001,419.36523,273.39932,145.96591,317.19876,102.16645,430.33054,229.60439,127.4334,200.72614,0.65193605,0.34806395,0.75637835,0.24362166,1.0261474,0.54750454,265.44724,0.98538947,0.29049283,2.3284357,1.439863,1.2549659,233.71875
mol3911,O=CNc1ccc(cc1C)c1ccc(NC=O)c(C)c1,267.5,13,0.46153846,0.85714287,7,3.3304517,8.3155632,882,30,12,36,54.117302,1.5032583,16,7,0.1891892,12,37,2,7,0.1891892,23,0,11.435299,9.6188021,6.2748227,4.7260675,0,268.31598,20,0,0,16,0,0,0,2,2,0,0,21,14.53517,11.120955,9.6513968,6.4206867,0,0.48464775,5.3923173,98,1.8287377,1.6511304,-1.6511304,0.12854823,0.19894439,38.991417,25.592316,8.5307722,17.238026,45.991791,0,0,95.349129,24.509808,0,0,0,27.133842,0.27378201,0.74119675,0.5192557,0.096638121,0.25880325,0.48074433,0.16216511,210.21147,147.26656,27.407623,73.399414,136.34433,45.991791,1.65,-1.65,1.65,-1.65,0.12848485,0.19878788,0.74119675,0.5192557,0.096638121,0.25880325,0.48074433,0.16216511,210.21147,147.26656,27.407623,73.399414,136.34433,45.991791,0.12848485,0.19878788,16.371881,7.8520408,4.25,11.472034,5.3893499,2.873024,3.0913403,42.632687,20.727312,7.9316807,2,0,0,2,14,27.133842,0,0,11.365152,215.601,13.399102,0,3.1070399,0,36.0215,87.157219,0,6.37115,0,0,112.23026,0,72.165527,8.0725403,47.724434,0,0,6.37115,47.906147,105.85911,0,106.08482,58.200001,0.71267301,283.61087,376.49243,3.0680001,0.16396952,-144.10248,-899.47412,-23.044559,-8.3958302,8.3958302,-0.68627,76.841614,21.797035,-3.5064626,46.674992,0.00055516773,-3.5337896,0.30818999,6.6538644,3.9220693,1.4069793,50.181454,0.46145964,-144.39664,-894.56012,-18.7391,-8.99154,8.99154,-0.95835,0.00088042888,5056.7173,4.3412127,0.13270268,-132.43828,-882.63739,-38.332409,-8.3907404,8.3907404,-0.75639999,504.14758,277.76572,226.38187,363.57825,140.56935,458.31345,373.53009,51.38385,84.783356,0.55096114,0.44903889,0.72117418,0.27882579,0.90908587,0.74091417,297.38022,0.97100502,0.0056596026,4.0052714,1.6583008,0.30131787,276.32812
mol3804,O=C1C=CCC(N2CCc3cc(OC)c(O)cc3C2)C1,255.8,11,0.45454547,0.83333331,6,3.1886878,8.3313103,822,32,6,39,56.665176,1.4529532,19,4,0.097560972,6,41,2,4,0.097560972,33,0,11.633209,9.9222851,6.9928718,5.0621142,1,273.332,20,0,0,16,0,0,0,1,3,0,0,22,14.112519,10.828063,9.669035,6.2491498,0,0.49991596,5.4594316,106,1.5845805,1.5415195,-1.5415195,0.14104378,0.23175977,110.14883,29.857702,16.917038,8.458519,10.324173,0,0,58.584419,12.254904,0,0,0,13.566921,10.271297,0.87365222,0.35015979,0.088164367,0.12634777,0.64984018,0.038183399,236.22141,94.677536,23.838217,34.162392,175.70625,10.324173,1.544,-1.541,1.544,-1.541,0.14054404,0.23166774,0.87365222,0.35015979,0.088164367,0.12634777,0.64984018,0.038183399,236.22141,94.677536,23.838217,34.162392,175.70625,10.324173,0.14054404,0.23166774,14.917356,6.405827,3.2766211,12.023964,5.1005535,2.5856757,3.0664437,44.335068,25.624933,7.6753197,3,0,0,1,13,13.566921,0,0,0,198.03354,27.879314,13.566921,2.3129699,36.385113,8.8119249,27.844185,18.439579,6.37115,54.252274,0,70.572739,37.736813,28.926434,7.6146798,23.862217,39.50943,0,20.839975,0,145.61754,24.12719,35.383869,49.77,0.7236113,270.38379,377.73318,1.725,4.4886265,-150.80371,-998.56665,-73.620728,-8.6535997,8.6535997,-0.14263,52.157116,15.835675,0.93105382,43.300171,0.12809154,-5.1218662,1.1310068,4.5379968,0.22838016,-12.775825,42.369118,4.3035064,-151.2442,-990.23633,-74.740791,-8.6859303,8.6859303,-0.19599,0.71065313,4340.7988,3.9851034,4.3979979,-140.12701,-979.33575,-82.108299,-8.7181396,8.7181396,-0.22639,506.99121,366.70108,140.29013,425.3053,81.685928,566.18646,216.1871,226.41095,349.99939,0.72328883,0.27671117,0.83888096,0.16111903,1.116758,0.42641193,297.00516,1.0235356,0.058340967,3.7662916,1.3718001,0.90970534,267.04688
mol3210,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1ccccc1,213,13,0.46153846,0.85714287,7,3.4083242,9.2298851,1793,47,12,42,70.79882,1.6856862,15,5,0.11111111,12,45,5,6,0.13333334,28,0,14.301503,10.696153,8.1587429,5.2380338,0,361.36099,27,0,0,19,0,0,0,5,3,0,0,30,18.965891,12.560114,13.075387,7.4663267,0,0.41024774,5.9068904,146,1.459991,2.4531505,-2.4531505,0.11967366,0.14607471,44.94294,55.755085,6.6995511,23.937576,10.324173,25.899061,0,36.764713,73.529427,0,22.717434,3.8753545,27.133842,7.7675405,0.77898717,0.50623244,0.11426879,0.22101283,0.49376756,0.10674404,264.34671,171.7883,38.776737,74.999969,167.55838,36.223236,2.454,-2.451,2.454,-2.451,0.1198044,0.14606284,0.77898717,0.50623244,0.11426879,0.22101283,0.49376756,0.10674404,264.34671,171.7883,38.776737,74.999969,167.55838,36.223236,0.1198044,0.14606284,20.280001,8.7885342,4.0247245,13.764723,5.8681297,2.6546652,2.9915991,51.347897,21.614105,9.7680101,5,0,0,3,12,45.975922,0,0,18.842079,180.59299,61.155785,13.566921,1.886,21.012543,33.919292,47.724434,25.385227,3.185575,69.408775,0,164.03209,0,5.513495,10.24782,47.724434,33.326015,46.39777,6.37115,28.645151,158.78867,16.031063,32.897186,106.39,0.78592461,339.34668,459.79089,2.4119999,5.5361924,-200.79645,-1469.9573,74.49321,-8.5278502,8.5278502,-0.92714,103.73603,28.974068,1.7731106,55.144619,0.044473656,-8.5773315,0.64696449,4.7211981,0.99838424,14.204707,53.37151,5.2497182,-201.21809,-1462.3813,29.21203,-8.6850004,8.6850004,-0.99203002,0.73351824,5586.6597,3.9319272,5.5360327,-180.87195,-1431.9386,34.195591,-8.55832,8.55832,-1.01931,596.26666,349.20758,247.05907,483.67392,112.59274,856.95544,605.54181,102.14852,251.41365,0.58565676,0.41434327,0.81117052,0.1888295,1.4372016,1.0155553,359.49683,1.1226205,0.13379042,3.5974157,2.2074456,1.3158402,321.89062
mol1506,O=C(OC)c1cc2ccccc2c(OC(=O)c2ccccc2C)c1C(=O)OC,139,11,0.45454547,0.83333331,6,3.2136633,9.3781929,1857,49,16,46,65.407928,1.4219115,18,10,0.20833333,17,48,3,10,0.20833333,28,0,15.645642,13.196153,8.477416,6.2320509,0,378.38,28,0,0,22,0,0,0,0,6,0,0,30,20.258783,15.137464,13.472764,8.6935062,0,0.38983503,5.9068904,144,1.8486698,2.2673604,-2.2673604,0.13189778,0.13881382,67.208549,68.397873,8.458519,0,0,44.125496,0,47.674564,85.784325,0,0,0,43.204517,5.0075121,0.75034559,0.49118653,0.13035163,0.24965443,0.50881344,0.1193028,277.52383,181.67093,48.212032,92.337532,188.19044,44.125496,2.2679999,-2.2690001,2.2679999,-2.2690001,0.13183421,0.13882768,0.75034559,0.49118653,0.13035163,0.24965443,0.50881344,0.1193028,277.52383,181.67093,48.212032,92.337532,188.19044,44.125496,0.13183421,0.13882768,22.68,10.346939,5.0237813,16.039499,7.2158093,3.4687417,4.1334991,55.534275,28.299726,10.412969,3,0,0,0,18,40.700764,0,0,0,256.25299,60.095287,0,3.9406199,10.999887,23.236393,21.999775,0,84.328949,70.767738,0,163.93459,0,38.569443,10.27645,93.586426,10.999887,0,17.985727,5.1459289,158.78867,23.236393,104.09375,78.900002,0.75986516,369.86136,497.95676,4.9320002,3.9992774,-216.20006,-1653.3445,-157.54546,-9.16994,9.16994,-1.00515,100.52606,12.661589,-2.1469646,57.861755,0.27990058,-1.6259626,0.91466254,5.8637323,0.37100098,22.944424,60.00872,4.3507972,-216.77081,-1631.7721,-164.57642,-9.05128,9.05128,-1.0266,0.3007943,5396.2798,3.7764447,3.9027534,-201.41544,-1628.3259,-164.61559,-9.2370701,9.2370701,-1.0467,603.6427,373.17111,230.47162,526.19122,77.451477,846.35211,522.94012,142.69949,323.41199,0.61819863,0.38180137,0.87169319,0.12830682,1.4020745,0.86630732,389.62051,1.0702872,0.083864041,3.429915,2.5029552,0.99327904,353.53125
mol1466,Clc1ccc(cc1)C=C(C#N)C(=O)OCC,137.5,10,0.5,1,5,3.0359838,7.6861501,481,20,6,26,43.972603,1.6912539,10,6,0.23076923,6,26,2,7,0.26923078,17,1,9.4914618,7.0938582,5.0933013,3.6058242,0,235.67,16,0,0,12,1,0,0,1,2,0,0,16,11.966255,8.2591486,7.6682339,4.8981781,0,0.54356444,5,72,2.3371744,1.1317457,-1.1317457,0.26876581,0.27496222,17.315905,44.808994,22.508045,0,0,0,14.708499,57.720928,54.091755,0,17.742489,0,13.566921,2.503756,0.87435395,0.59447056,0.065603361,0.12564607,0.40552941,0.060042705,214.18813,145.62585,16.070677,30.779177,99.341446,14.708499,1.13,-1.132,1.13,-1.132,0.26902655,0.27473497,0.87435395,0.59447056,0.065603361,0.12564607,0.40552941,0.060042705,214.18813,145.62585,16.070677,30.779177,99.341446,14.708499,0.26902655,0.27473497,14.0625,7.3499999,4.8166351,10.630298,5.4429507,3.5120022,3.6162617,32.671928,14.88607,6.4340405,2,0,0,0,12,31.30941,0,0,0,189.32768,17.212255,0,2.8363841,0,7.7454643,34.862103,68.587364,3.185575,3.185575,0,74.073341,17.643185,72.474655,6.2014999,34.862103,31.059357,0,22.972897,3.5006065,70.572739,46.314907,72.474655,50.09,0.78993666,244.9673,298.34036,2.8299999,4.6709447,-125.51167,-655.49243,-22.498751,-9.7930202,9.7930202,-1.0568399,33.888931,4.1189423,-1.175637,24.972361,0.0068099331,-1.5035862,0.47736648,1.7772919,0.166106,2.5361588,26.147999,4.735312,-124.90143,-650.12244,-22.39773,-9.9271297,9.9271297,-1.1017801,0.66083592,3161.1904,3.6624625,4.9113278,-114.50027,-640.22296,-14.2969,-9.6052999,9.6052999,-1.1342,466.48312,231.94005,234.54309,425.9296,40.553535,262.09225,265.50278,2.6030467,3.4105289,0.49720994,0.50279009,0.91306537,0.086934619,0.56184721,0.56915838,257.10947,1.068117,0.061247669,3.3674653,1.3969681,0.83338928,220.64062
mol4014,O=C(Nc1ccc(C#Cc2ccc(NC(=O)C)cc2)cc1)C,281,15,0.46666667,0.875,8,3.6841271,8.5550995,1333,27,12,38,56.362595,1.4832262,16,8,0.20512821,12,39,2,9,0.23076923,24,1,12.435299,10.618802,6.8009825,5.3927345,0,292.33798,22,0,0,18,0,0,0,2,2,0,0,23,15.949383,12.53517,10.524878,7.7371836,0,0.4530769,5.523562,106,1.5681262,1.6473,-1.6473,0.13484772,0.19812088,80.903854,34.123089,0,17.238026,25.899061,0,0,98.03923,31.616989,0,0,0,27.133842,0.27378201,0.83089477,0.49825493,0.086945429,0.16910525,0.50174505,0.08215981,261.92117,157.06384,27.407623,53.306686,158.16403,25.899061,1.646,-1.6440001,1.646,-1.6440001,0.13487242,0.19829683,0.83089477,0.49825493,0.086945429,0.16910525,0.50174505,0.08215981,261.92117,157.06384,27.407623,53.306686,158.16403,25.899061,0.13487242,0.19829683,18.340265,9.333333,6.9788799,12.416,6.1897602,4.5594711,3.4932754,46.152687,20.727312,8.6954365,2,0,0,2,14,27.133842,0,0,11.365152,221.31892,39.298164,0,3.0032079,0,46.53907,47.724434,34.061146,6.37115,0,0,141.14548,0,72.165527,8.7471399,47.724434,0,0,40.432297,41.534996,141.14548,10.517568,66.652031,58.200001,0.70690328,315.22787,413.54736,3.194,5.2294617,-155.13242,-946.52441,25.267269,-8.5572205,8.5572205,-0.36904001,55.853264,16.303947,-7.2748852,32.913933,0.00014052245,-2.7676268,0.43662608,2.9984455,0.41651458,3.2001693,40.18882,4.6306796,-155.41107,-943.18848,23.26469,-8.4788198,8.4788198,-0.38170999,0.76993394,8490.084,5.3890643,4.9333544,-142.63173,-925.4743,12.70382,-8.5721903,8.5721903,-0.44468999,592.92755,371.57172,221.35587,496.73944,96.188118,611.60699,363.90903,150.21584,247.69798,0.62667304,0.37332699,0.83777428,0.16222574,1.0315038,0.61374956,332.39871,0.98012632,0.023847213,5.5282826,1.1896766,0.85370743,298.26562
mol3036,S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1,204.5,14,0.5,1,7,3.5778072,9.0801744,1781,41,17,36,70.784882,1.9662468,10,4,0.1025641,17,39,2,4,0.1025641,20,0,13.789958,8.1961527,8.2851086,4.1814094,0,370.349,26,0,0,15,0,0,0,6,4,0,1,29,18.258783,9.6983061,12.524878,5.932653,0,0.42228913,5.8579812,142,1.3303765,2.0016792,-2.0016792,0.13578673,0.12905644,51.228157,46.444542,13.741035,11.190562,13.166624,13.399102,0,26.718348,44.270424,18.842079,0,3.8753545,67.862099,0,0.68364644,0.51994973,0.23086129,0.31635356,0.4800503,0.085492276,212.43515,161.5683,71.73745,98.303177,149.17003,26.565727,2.003,-2.0020001,2.003,-2.0020001,0.13579631,0.12887113,0.68364644,0.51994973,0.23086129,0.31635356,0.4800503,0.085492276,212.43515,161.5683,71.73745,98.303177,149.17003,26.565727,0.13579631,0.12887113,19.322235,8.1632652,4.0775623,14.12752,5.8879442,2.9124942,3.1993098,45.775928,18.364071,9.1324186,2,0,0,1,14,18.842079,0,0,9.4210396,167.37733,105.61839,0,2.977,0,67.162048,0,101.87002,3.185575,0.69307917,0,146.65897,2.3471277,37.733036,9.3279495,14.171232,35.102585,102.5631,5.5327024,28.915218,141.14548,0,32.21954,134.38,0.90110147,310.73831,410.99588,3.517,6.8484678,-206.61635,-1362.3828,194.62482,-9.22124,9.22124,-1.8325599,70.946198,14.82547,-2.0253792,43.782063,0.035094254,-12.255024,-0.092561387,6.4758682,0.72735173,5.9202647,45.807442,6.3981977,-208.52814,-1359.379,162.12088,-9.8357601,9.8357601,-1.81853,0.93199611,7557.9878,4.5174932,6.9893541,-184.54961,-1322.6785,143.46255,-9.6640301,9.6640301,-1.96293,561.87463,259.65903,302.21561,377.72986,184.14478,520.09705,605.03564,42.556553,84.938553,0.46212986,0.53787017,0.67226714,0.32773283,0.92564607,1.0768161,337.96411,1.2416751,0.060196731,3.9319184,1.6488216,0.964697,298.26562
mol1263,O=C1CC2C=C(COC(=O)C)C3C2C1=COC3OC1OC(CO)C(O)C(O)C1O,128,12,0.5,1,6,3.4058497,9.4501238,2146,52,0,53,79.610779,1.5020902,24,11,0.19642857,0,56,4,11,0.19642857,52,0,15.710518,11.472174,9.5010557,6.0949707,1,412.39099,29,0,0,19,0,0,0,0,10,0,0,32,20.869514,12.041087,13.811769,6.7684216,0,0.38828552,6,160,1.5040606,3.5239377,-3.5239377,0.073592626,0.11134311,82.2855,81.087219,19.619715,30.768337,41.296692,14.708499,0,2.2085397,12.254904,0,0,0,27.133842,41.085186,0.64753932,0.23459452,0.19355747,0.35246068,0.76540548,0.15890321,228.22421,82.682472,68.219025,124.22422,269.76596,56.005188,3.5220001,-3.5220001,3.5220001,-3.5220001,0.073537759,0.11130039,0.64753932,0.23459452,0.19355747,0.35246068,0.76540548,0.15890321,228.22421,82.682472,68.219025,124.22422,269.76596,56.005188,0.073537759,0.11130039,22.203125,8.859375,4.0934258,19.672129,7.8140345,3.5984228,5.3006444,57.463032,35.816967,9.4930038,8,0,0,4,17,32.141354,0,0,0,201.49463,28.17453,54.267685,-1.6324,101.54091,13.433075,134.65158,41.852516,13.232388,6.37115,0,37.344223,18.868406,33.326015,9.2618198,91.723984,101.54091,13.232388,49.298752,0,56.212627,55.285591,33.326015,151.98,0.84203565,352.44843,489.75479,-3.1830001,4.6124039,-258.74829,-2055.2432,-369.77063,-9.8067198,9.8067198,-0.15575001,127.60278,54.736874,-2.5599375,44.172264,0.37823477,-8.7532902,0.24060939,6.9829626,5.0433822,21.091839,46.732204,2.6512179,-259.74365,-2024.1704,-347.08615,-9.8704395,9.8704395,-0.19603001,1.0643469,6532.0308,3.9798758,5.7297864,-240.94487,-2025.9144,-344.4462,-9.9897699,9.9897699,-0.26618001,622.96741,458.88519,164.0822,393.46347,229.50391,1616.1936,577.89752,294.80298,1038.2961,0.7366119,0.2633881,0.63159561,0.36840436,2.594347,0.9276529,392.39993,1.1692816,0.17229207,3.0846329,2.4073269,1.2803719,352.6875
mol3224,[P+]([O-])(c1ccccc1)(c1ccccc1)C1C=2CCc3ccccc3C=2OC=2c3ccccc3CCC=21,214.5,11,0.45454547,0.83333331,6,3.251323,10.127127,3274,73,24,63,79.721664,1.2654233,27,3,0.043478262,24,69,2,3,0.043478262,43,0,20.956219,18.798082,14.53984,11.467631,0,486.55099,36,0,0,33,0,0,0,0,2,1,0,42,24.114309,21.907202,17.748169,15.565646,0,0.34626856,6.3923173,208,1.3015705,2.0104077,-2.0104077,0.047641627,0.34207305,46.532104,105.59294,0,0,0,0,0,88.241951,171.56865,0,0,0,0,18.232893,0.95761454,0.64635944,0.042385463,0.042385463,0.35364056,0,411.93564,278.04349,18.232893,18.232893,152.12505,0,2.016,-2.01,2.016,-2.01,0.047619049,0.34228855,0.95761454,0.64635944,0.042385463,0.042385463,0.35364056,0,411.93564,278.04349,18.232893,18.232893,152.12505,0,0.047619049,0.34228855,25,10.525495,4.317338,18.986509,7.9267664,3.2322726,4.1806006,81.317413,39.87059,14.855111,1,0,0,0,31,15.729136,0,0,0,372.22528,22.995653,0,6.0440402,23.146585,0,12.581519,0,12.7423,44.10796,0,328.06418,37.736813,11.008733,14.7311,33.433655,0,0,20.695082,11.199677,393.05093,0,11.008733,26.299999,0.70727611,430.16855,687.92224,6.8179998,4.6980505,-232.5966,-2327.8867,33.98423,-8.2450504,8.2450504,-0.26989001,85.721336,6.16155,-3.2809732,76.654343,0.086926259,-12.817656,1.1758842,9.3348274,0.29594174,-7.6921911,79.93531,5.5709376,-234.06796,-2281.7336,67.425102,-8.4146795,8.4146795,-0.87314999,1.4078658,7749.1128,3.9908168,3.029206,-218.20663,-2259.8743,51.192299,-8.0221701,8.0221701,-0.28647,721.27795,429.57455,291.70343,702.5282,18.74976,866.02228,586.32385,137.87112,279.69839,0.5955742,0.4044258,0.97400481,0.025995193,1.2006776,0.81289589,489.70392,1.0037477,0.34535831,3.2001145,2.4865861,1.8806175,484.73438
mol2104,OC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1,163,9,0.44444445,0.80000001,5,2.9514337,8.6731911,955,37,18,40,49.379913,1.2344978,18,6,0.14285715,18,42,0,6,0.14285715,24,0,12.132031,11.237604,7.2912068,6.809401,0,290.362,22,0,0,20,0,0,0,0,2,0,0,24,15.416003,13.416003,10.726199,9.6488485,0,0.46637034,5.5849624,114,1.8010347,1.6808922,-1.6808922,0.12565179,0.22822215,0,68.246178,4.9049287,0,20.648346,0,0,6.6256189,183.82356,0,0,0,0,15.535081,0.87930155,0.68710959,0.051820964,0.12069844,0.31289041,0.068877473,263.60028,205.98425,15.535081,36.183426,93.799454,20.648346,1.682,-1.678,1.682,-1.678,0.1254459,0.22884387,0.87930155,0.68710959,0.051820964,0.12069844,0.31289041,0.068877473,263.60028,205.98425,15.535081,36.183426,93.799454,20.648346,0.1254459,0.22884387,16.84375,7.7134986,3.5916824,11.884593,5.3439841,2.4555044,2.886867,48.806274,19.677727,8.926116,2,0,0,2,20,0,0,0,0,252.21156,0,27.133842,4.0630999,50.770454,0,0,0,9.5567245,0,0,264.64777,6.4686494,0,8.7512598,0,50.770454,0,16.025373,0,264.64777,0,0,40.459999,0.68365431,299.78372,424.72049,4.5739999,2.6476536,-149.51778,-1115.675,-6.4353299,-9.3534098,9.3534098,0.11375,82.78434,6.6248927,0.37178227,57.775406,0.040342446,-0.1229806,0.35981399,9.6284704,2.1006505,8.3554173,57.403625,2.0147896,-149.75809,-1100.1516,13.61771,-9.2124004,9.2124004,0.01046,0.59928817,2959.3306,3.1924703,2.8299,-140.18019,-1096.472,0.073550001,-9.4551897,9.4551897,-0.069410004,521.53906,300.98569,220.55336,465.94302,55.596008,506.2579,370.08853,80.432327,136.16939,0.57711053,0.42288944,0.89340007,0.1065999,0.97069997,0.7096085,320.22986,0.95858699,0.32908162,2.4672244,2.167388,1.415339,302.90625
mol3432,Clc1ccc(NN=C(C#N)c2sc(N=Nc3ccccc3)c([nH0]2)C)cc1,226,16,0.5,1,8,3.7192535,9.0775404,1954,35,17,39,67.456543,1.729655,13,7,0.17073171,17,41,2,9,0.21951219,21,1,15.290858,10.196153,8.78899,4.9820509,0,380.86301,26,0,0,18,1,0,0,6,0,0,1,28,18.35516,12.112519,12.652199,7.1017551,0,0.41210872,5.8073549,130,1.3960837,1.6429552,-1.6429552,0.12543608,0.15809155,24.015455,69.138802,20.299505,15.318564,19.760618,0,0,92.2771,66.346657,0,49.880962,0,5.6825762,0,0.92985451,0.59050274,0.015666554,0.070145503,0.40949726,0.054478951,337.27704,214.1873,5.6825762,25.443193,148.53294,19.760618,1.641,-1.646,1.641,-1.646,0.12553321,0.15795869,0.92985451,0.59050274,0.015666554,0.070145503,0.40949726,0.054478951,337.27704,214.1873,5.6825762,25.443193,148.53294,19.760618,0.12553321,0.15795869,20.727041,10.518627,6.2608695,15.306373,7.6662564,4.5202885,4.513176,52.028309,20.871691,10.506129,5,0,0,1,14,51.688183,0,0,9.4210396,245.84673,44.149429,0,5.886404,0,37.430504,0,47.661102,3.6863215,49.989021,0,162.28926,0,110.19542,10.50337,0,97.833908,0,20.288067,27.831903,158.78867,2.7567475,103.75235,85.790001,0.81323081,362.72025,468.33319,4.934,2.7829385,-185.96548,-1219.4673,208.31812,-8.7480602,8.7480602,-1.5517499,65.876205,12.867911,0.97831875,42.057823,0.015370431,-3.8825464,-0.12709355,3.3525779,0.57074583,7.7096181,41.079506,2.4671741,-186.7804,-1220.2292,169.40358,-9.0632401,9.0632401,-1.6547199,0.50814265,10519.643,5.2555251,2.4617558,-164.95132,-1183.9647,203.87321,-8.8701401,8.8701401,-1.70149,659.25543,336.77686,322.47861,615.28192,43.973534,552.65082,530.7998,14.298261,21.851053,0.51084423,0.48915574,0.93329817,0.066701807,0.8382954,0.80515039,384.48291,1.0863855,0.0038482854,5.0967054,2.1712413,0.31617182,350.57812
mol654,Oc1ccc(C)cc1C(O)c1ccc(C)cc1,97.5,9,0.44444445,0.80000001,5,2.9390025,7.8760657,518,25,12,33,41.861649,1.2685348,16,6,0.17647059,12,34,0,6,0.17647059,22,0,10.013229,9.1188021,5.618557,5.1367512,0,228.291,17,0,0,15,0,0,0,0,2,0,0,18,12.413849,10.413849,8.075387,6.9206867,0,0.54234898,5.1699252,86,1.9236033,1.3025632,-1.3025632,0.16684507,0.29360861,27.800856,42.581608,4.9049287,0,20.648346,0,0,54.167339,75.737961,0,0,0,0,15.535081,0.85009527,0.60254669,0.06436047,0.14990474,0.39745331,0.085544273,205.19269,145.44038,15.535081,36.183426,95.935738,20.648346,1.304,-1.301,1.304,-1.301,0.16641104,0.29362029,0.85009527,0.60254669,0.06436047,0.14990474,0.39745331,0.085544273,205.19269,145.44038,15.535081,36.183426,95.935738,20.648346,0.16641104,0.29362029,13.432098,5.7600002,3.2632675,9.936574,4.1733589,2.3253298,2.4393463,38.672688,17.491312,6.8820686,2,0,0,2,14,0,0,0,0,186.76904,8.458519,27.133842,3.18624,50.770454,0,0,0,12.7423,0,0,123.50229,6.4686494,71.895454,6.8195601,0,50.770454,0,24.454376,0,123.50229,0,66.652031,40.459999,0.68314642,241.37611,334.17578,3.6159999,1.6018368,-120.62518,-753.50726,-56.28167,-8.7983198,8.7983198,0.28428,45.453251,1.7634765,-0.23027955,37.449673,0.034000639,-2.2797465,0.215746,4.0698509,0.27601787,1.9205036,37.679951,1.574604,-120.92658,-748.44519,-55.88887,-8.7803602,8.7803602,0.03076,0.33168525,2276.0156,3.1574991,1.5839438,-113.23148,-741.41028,-55.57906,-8.8552103,8.8552103,0.16799,464.14334,293.00818,171.13516,393.34418,70.799171,382.08267,222.64684,121.87302,159.43584,0.63128811,0.36871186,0.84746271,0.1525373,0.82319975,0.47969413,272.36459,0.95775968,0.14404358,3.1317883,1.5857838,1.1886098,238.35938
mol3768,Cl.Oc1cc2CCN(C)C(CC)c2cc1OC,252.5,7,1,0,0,2.6614931,7.7278113,404,27,6,37,56.205498,1.5190675,20,6,0.16216215,6,37,0,6,0.16216215,31,0,11.380792,8.8533716,5.7699037,3.9122841,0,257.76099,17,0,0,13,1,0,0,1,2,0,0,17,11.706742,9.4222851,7.6682339,4.6565967,0,0.52255934,5.0874629,82,6.7288056e-08,1.3858408,-1.3858408,0.15688798,0.25779483,92.520576,25.592316,24.890404,0,10.324173,0,0,69.568199,18.747677,36.07946,0,0,0,10.271297,0.92848647,0.46760207,0.035664953,0.071513511,0.53239793,0.035848554,267.39862,134.66664,10.271297,20.595469,153.32747,10.324173,1.386,-1.3839999,1.386,-1.3839999,0.15656565,0.25794798,0.92848647,0.46760207,0.035664953,0.071513511,0.53239793,0.035848554,267.39862,134.66664,10.271297,20.595469,153.32747,10.324173,0.15656565,0.25794798,15.058824,6.25,2.8797061,14.179306,5.8616238,2.6922464,4.8890448,41.099861,26.18014,7.207561,2,0,0,1,12,0,0,0,0,234.78514,19.420795,13.566921,3.2372701,36.385113,3.1243138,0,18.439579,6.37115,87.14946,0,35.286369,22.850374,96.314362,7.1100798,0,39.50943,0,20.839975,0,73.023178,18.439579,154.10857,32.700001,0.73276764,287.99411,351.76361,3.7509999,1.2614266,-137.11256,-839.61157,-85.690063,-8.5898104,8.5898104,0.32769999,54.682636,14.011274,1.1344552,38.615593,0.011020557,-1.1257309,1.1163597,6.5827894,2.4433241,-5.6543989,37.481136,0.78914762,-136.69516,-831.25769,-77.829002,-8.6263399,8.6263399,-0.00272,0.41719911,5070.1851,4.4350991,1.3953824,-126.43655,-822.37683,-90.190193,-8.6829004,8.6829004,0.23771,581.08099,379.23792,201.84305,536.67883,44.402164,525.62378,279.35077,177.39487,246.27298,0.65264213,0.34735787,0.92358696,0.076413043,0.904562,0.48074329,304.01373,1.0444257,0.096998818,3.306829,2.0616658,1.0298997,246.79688
mol2752,N(c1ccc(cc1)c1ccccc1)=C(Nc1ccc(cc1)c1ccccc1)CNc1ccc(cc1)c1ccccc1,189.5,19,0.47368422,0.89999998,10,4.0946674,10.430109,6762,61,36,72,86.478378,1.2010887,31,9,0.11688311,36,77,1,10,0.12987013,40,0,22.742777,21.295565,13.850472,12.299706,0,529.68701,41,0,0,38,0,0,0,3,0,0,0,46,27.693813,25.572493,20.297958,17.756718,0,0.30615681,6.523562,214,0.9707728,2.3866875,-2.3866875,0.06998723,0.14347021,13.399102,143.58807,19.809576,8.6190128,0,0,0,86.780663,257.353,0,0,5.6825762,0.13689101,0.13689101,0.98887712,0.65375578,0.011122865,0.011122865,0.34624419,0,529.54938,350.09,5.956358,5.956358,185.41576,0,2.385,-2.388,2.385,-2.388,0.070020966,0.14321607,0.98887712,0.65375578,0.011122865,0.011122865,0.34624419,0,529.54938,350.09,5.956358,5.956358,185.41576,0,0.070020966,0.14321607,31.00189,16.350443,9.2549267,20.876627,10.892438,6.1180935,5.546277,90.850586,36.529415,16.937288,1,0,0,2,34,5.6825762,0,0,11.365152,460.3801,31.289217,0,9.9418001,0,38.349422,0,18.439579,0,16.78553,0,495.47943,0,8.2702427,17.48414,0,16.78553,0,0,63.405193,476.36597,20.767498,0,36.419998,0.66658837,535.50574,794.62384,10.252,1.2991093,-256.25589,-2347.7083,194.40086,-8.2924404,8.2924404,-0.15617,155.19185,15.85488,-2.1614497,99.087624,0.051854543,-0.93008119,-0.95642757,11.706125,0.81818348,29.447796,101.24908,1.9626477,-256.45084,-2330.9814,189.9696,-8.4279404,8.4279404,-0.17325,0.30061308,21402.941,6.3566322,1.7755566,-236.92348,-2310.2844,174.93259,-8.3906498,8.3906498,-0.26412001,952.47369,534.32239,418.15131,951.10651,1.3672097,1274.3589,998.54529,116.17109,275.8136,0.5609839,0.4390161,0.99856454,0.0014354304,1.3379465,1.0483705,595.1839,0.94616002,0.037878126,5.5394068,3.5640376,1.0780962,559.82812
mol3495,Brc1ccc(O)c(c1)C=NN1C(=S)N=NC1=C1=CC(OC)=C(OC)C(OC)=C1,230.5,13,0.46153846,0.85714287,7,3.5036819,9.3338728,2081,46,6,44,85.156342,1.9353714,16,9,0.19565217,6,46,7,11,0.23913044,33,0,17.613621,10.964102,9.1391125,3.9314096,0,464.32001,28,0,1,18,0,0,0,4,4,0,1,30,20.258783,12.438793,13.477096,5.5075679,0,0.38983503,5.9068904,144,1.6375942,2.232929,-2.232929,0.097333319,0.1608627,103.96352,89.185226,69.926697,11.190562,10.324173,0,0,36.764713,43.624847,21.050619,9.4210396,0,0,15.278809,0.93766475,0.30711165,0.037199136,0.062335275,0.69288838,0.025136141,385.12723,126.14003,15.278809,25.602982,284.59018,10.324173,2.233,-2.233,2.233,-2.233,0.097178683,0.16077027,0.93766475,0.30711165,0.037199136,0.062335275,0.69288838,0.025136141,385.12723,126.14003,15.278809,25.602982,284.59018,10.324173,0.097178683,0.16077027,22.68,10.346939,5.2016006,19.144941,8.6764669,4.3412881,5.9325161,55.906689,28.969313,11.030018,5,0,0,1,13,59.647629,0,0,0,256.61139,65.70253,13.566921,3.9245999,25.385227,3.2863133,50.21402,0,3.185575,176.15918,0,91.271027,0,96.389549,11.11508,32.999664,78.376038,0,28.447561,3.0551045,88.215919,0.28452146,214.51208,120.33,0.91373587,410.73022,508.15558,5.54248,6.2914662,-224.44246,-1623.667,65.262779,-8.9387398,8.4048204,-5.4596,139.30498,57.97179,4.1156921,64.34507,0.17152792,-3.7514768,-1.2550641,8.2854824,0.22510709,9.7861719,60.229374,6.0592866,-226.24413,-1613.432,2.84536,-9.2503204,8.6076097,-5.5436201,0.76603085,9263.6475,4.4666543,7.1622591,-205.39442,-1587.2228,48.783421,-9.1972704,8.88515,-5.8882098,670.17529,453.20203,216.97327,611.91376,58.261486,1012.0001,484.50128,236.22876,527.49878,0.67624402,0.32375598,0.91306531,0.086934701,1.5100529,0.72294712,418.42169,1.2592796,0.074019805,3.8580034,2.30477,1.0496308,368.71875
mol2863,OCC1OC(=CC(O)C1O)C(OC)=N,195.5,7,0.42857143,0.75,4,2.6075387,7.3298602,295,21,0,27,44.666607,1.6543187,13,7,0.25925925,0,27,2,8,0.2962963,25,0,7.6746454,5.0165076,4.081748,1.9469234,0,203.194,14,0,0,8,0,0,0,1,5,0,0,14,10.715178,5.3009648,6.5957541,2.2247448,0,0.59167278,4.8073549,66,2.5897112,2.1209464,-2.1209464,0.099164225,0.18498833,24.997658,53.339767,23.173306,21.568544,30.972517,0,0,12.254904,0,0,0,0,12.196804,28.310133,0.65437746,0.2551178,0.19586203,0.34562254,0.74488217,0.14976053,135.33418,52.761841,40.506939,71.479454,154.05179,30.972517,2.1210001,-2.1210001,2.1210001,-2.1210001,0.099009901,0.18481848,0.65437746,0.2551178,0.19586203,0.34562254,0.74488217,0.14976053,135.33418,52.761841,40.506939,71.479454,154.05179,30.972517,0.099009901,0.18481848,12.071428,5.1855955,2.75,10.611675,4.5098825,2.3720839,3.4183865,27.858309,18.043692,4.7125759,4,0,0,4,6,0,0,0,0,98.900955,26.415564,58.443253,-1.3931299,76.155678,4.8146005,41.405724,20.926258,0,40.627296,0,49.315151,0,0,4.6791101,21.999775,76.155678,31.671967,24.649376,0,17.643185,25.74086,35.383869,103,0.83188516,206.81363,244.25726,-1.2589999,2.9839761,-130.61885,-698.3501,-186.71729,-9.79146,9.79146,-0.059450001,40.598839,7.8818359,4.097712,25.232889,0.011768393,-8.9386625,0.59867513,1.3624316,1.1811367,5.5112381,21.135178,2.2254343,-131.1933,-692.63336,-189.87633,-9.7673903,9.7673903,0.03568,1.0382611,1492.9742,2.710633,3.0270557,-120.4669,-684.30646,-171.90715,-9.8626499,9.8626499,-0.25777999,400.5188,306.31287,94.205948,250.68309,149.83572,649.68958,199.81082,212.10692,449.87878,0.76479018,0.23520979,0.62589592,0.37410408,1.62212,0.49887997,216.87177,1.1522608,0.12831706,2.410403,1.761436,0.86343938,176.34375
mol295,O=C(OC(COc1ccc(cc1)C=CC(=O)c1ccccc1)COc1ccc(cc1)C(=O)C=Cc1ccccc1)c1ccc(OC)cc1,74,26,0.5,1,13,4.4476438,10.871977,11272,69,30,82,109.03441,1.329688,34,17,0.19767442,30,86,5,19,0.22093023,51,0,26.360409,23.50267,15.323503,12.673332,1,638.716,48,0,0,41,0,0,0,0,7,0,0,52,33.555622,27.727194,23.461861,17.981462,0,0.26537687,6.7004399,240,1.0205132,3.4078393,-3.4078393,0.086332202,0.10209164,31.623276,200.30127,4.9049287,16.917038,0,14.708499,0,151.47592,171.56865,0,0,0,40.700764,10.015024,0.8981272,0.58198601,0.07897006,0.10187281,0.41801399,0.022902751,576.79108,373.76038,50.715786,65.424286,268.45502,14.708499,3.4059999,-3.408,3.4059999,-3.408,0.086318262,0.10211267,0.8981272,0.58198601,0.07897006,0.10187281,0.41801399,0.022902751,576.79108,373.76038,50.715786,65.424286,268.45502,14.708499,0.086318262,0.10211267,39.213017,21.507786,13.494898,27.420359,14.916666,9.3062553,8.5212574,100.44496,47.707039,18.706989,3,0,0,0,35,40.700764,0,0,0,510.29745,67.016121,0,8.1708002,32.999664,19.120686,17.468536,41.852516,87.514526,35.383869,0,423.43643,35.286369,15.730285,18.568451,82.58654,32.999664,0,38.126808,0,423.43643,96.259575,35.383869,88.129997,0.71615767,642.21539,891.86499,8.8894796,4.5756407,-345.01587,-3040.0911,-90.648537,-9.0273199,9.0273199,-0.68358999,166.05922,29.127468,-1.2057137,112.53113,0.10988654,-5.1469817,2.9989562,8.2913561,0.74721545,13.000415,113.73685,4.1610513,-345.73749,-3009.5974,-87.091766,-9.0788298,9.0788298,-0.47749999,0.38971427,39394.004,7.8534622,4.1261048,-322.31564,-3001.5813,-86.492622,-9.1382999,9.1382999,-0.70771003,1123.3647,622.61365,500.7511,1026.5864,96.778259,2120.6221,1706.5597,121.86253,414.06229,0.55423999,0.44576004,0.91384965,0.086150348,1.8877413,1.5191501,693.16223,1.0033091,0.025999282,6.8630433,4.305954,1.1066172,636.60938
mol2776,O=[N+]([O-])C=1C=CC=2C(=NC(c3ccccc3)=C=2OC(=O)C)C=1,191,10,0.5,1,5,3.1167128,8.647727,1012,34,6,33,54.411259,1.648826,11,5,0.14285715,6,35,7,5,0.14285715,22,0,11.646222,9.1188021,6.5470586,4.8987174,1,295.27399,22,0,0,16,0,0,0,2,4,0,0,24,15.68987,10.698306,10.558551,6.8601732,0,0.46637034,5.5849624,116,1.7237644,1.6872617,-1.6872617,0.16256791,0.15874615,58.262184,38.151123,21.857622,0,0,21.408051,0,12.254904,63.483059,0,0,5.6825762,50.001724,0,0.71563262,0.48477191,0.20540039,0.28436738,0.51522809,0.078966998,194.0089,131.42227,55.684299,77.092354,139.67897,21.408051,1.589,-1.5880001,1.589,-1.5880001,0.17180617,0.16624685,0.71563262,0.50782597,0.20540039,0.28436738,0.49217406,0.078966998,194.0089,137.67224,55.684299,77.092354,133.429,21.408051,0.17180617,0.16624685,16.84375,7.2664361,3.7530863,11.34816,4.7945843,2.4390645,2.4731686,40.902721,17.475277,7.8892713,2,0,0,0,12,19.249496,0,0,0,164.32152,79.700478,0,2.6427,0,17.587828,34.862103,50.935009,3.185575,29.502806,0,141.14548,0,33.326015,7.95014,41.94772,16.78553,50.935009,15.902852,0,141.14548,10.502212,33.326015,84.480003,0.79823685,271.10123,369.90775,3.6040001,8.8327847,-168.64201,-1061.1871,50.49474,-9.3825598,8.9869499,-5.8937201,172.54826,71.667717,-5.6432056,30.931427,2.2430668,-7.194715,-2.7605107,38.783066,58.501369,31.683496,36.574631,8.4021816,-169.02591,-1052.8047,29.86808,-9.5006199,9.0500698,-5.8627901,1.3786817,4050.512,3.7037559,8.3998661,-154.32532,-1036.6722,18.35471,-9.47402,9.1198702,-6.0191102,511.45288,291.39429,220.05859,378.00012,133.45276,491.58215,371.0188,71.335693,120.56337,0.56973827,0.43026173,0.73907125,0.26092875,0.9611485,0.72542125,295.00946,1.1092056,0.03162637,3.2284007,2.2162962,0.5741325,266.20312
mol4030,[nH0]1c(cc(C)c2cc3c([nH0]c(cc3C)c3ccccc3)cc12)c1ccccc1,284.5,14,0.5,1,7,3.5169742,9.318099,2033,49,26,48,57.428204,1.1964209,20,4,0.07692308,28,52,0,4,0.07692308,24,0,15.977331,15.082904,9.5251951,8.6307678,0,360.45999,28,0,0,26,0,0,0,2,0,0,0,32,19.087212,17.672998,13.686673,12.05368,0,0.40790597,6,156,1.25737,1.3449231,-1.3449231,0.054990657,0.18336299,34.426476,86.513611,0,0,0,0,0,90.932053,122.54904,0,0,11.365152,0,0,0.96713245,0.6502462,0.032867558,0.032867558,0.3497538,0,334.42117,224.84624,11.365152,11.365152,120.94009,0,1.345,-1.347,1.345,-1.347,0.055018589,0.18337046,0.96713245,0.6502462,0.032867558,0.032867558,0.3497538,0,334.42117,224.84624,11.365152,11.365152,120.94009,0,0.055018589,0.18337046,19.933594,8.6257086,4.1259766,13.279677,5.6519542,2.6717362,2.6805758,61.29586,24.504141,11.482759,2,0,0,0,22,11.365152,0,0,0,293.38705,26.798204,0,6.73384,0,33.57106,0,0,6.37115,0,0,268.32343,0,66.652031,11.739,0,33.57106,0,6.37115,21.318848,247.00458,0,66.652031,25.780001,0.67557615,345.78632,533.55939,7.2337999,3.3873093,-174.14462,-1360.1003,132.15462,-8.4433403,8.4433403,-1.16966,97.18573,5.732192,-0.24203058,77.527199,0.0071153725,-0.79347491,0.096916325,9.6159925,0.16447791,4.2063112,77.769226,2.8318901,-174.27965,-1351.8419,113.82513,-8.41187,8.41187,-1.19322,0.57889396,8160.1489,4.757957,3.5812933,-160.94633,-1335.6724,110.87715,-8.5331202,8.5331202,-1.31732,663.51978,370.79779,283.00781,655.48865,8.0311527,498.72302,381.21152,87.789978,117.51151,0.55883455,0.42652506,0.98789614,0.012103864,0.75163251,0.57452929,395.9382,0.94935966,0.014745617,4.6125073,2.4432776,0.56010383,379.6875
mol2355,O=C1N2CCc3ccccc3C2Cc2ccccc12,172.5,9,0.44444445,0.80000001,5,2.845685,8.2228479,624,35,12,34,44.883511,1.3201032,15,0,0,12,37,1,0,0,24,0,10.672935,9.8174725,6.8108883,5.8087306,0,249.31299,19,0,0,17,0,0,0,1,1,0,0,22,12.819627,11.242276,9.3433371,7.6910715,0,0.53475124,5.4594316,108,1.5706111,1.1714442,-1.1714442,0.21797441,0.28231406,40.993179,41.534435,0,0,0,12.949531,0,36.28315,85.784325,0,0,0,13.566921,0,0.88526559,0.58687848,0.058702912,0.11473443,0.41312149,0.056031521,204.59509,135.6344,13.566921,26.516451,95.477142,12.949531,1.1720001,-1.17,1.1720001,-1.17,0.21757679,0.282906,0.88526559,0.58687848,0.058702912,0.11473443,0.41312149,0.056031521,204.59509,135.6344,13.566921,26.516451,95.477142,12.949531,0.21757679,0.282906,12.719008,5.0800781,2.0860119,9.2251301,3.6128948,1.4608533,1.7541803,41.823895,19.336105,7.5482955,1,0,0,0,16,13.566921,0,0,0,193.91817,12.949531,0,3.07774,0,8.3830976,0,18.439579,36.604515,37.736813,0,141.14548,3.9819686,0,7.4180498,23.862217,3.1243138,0,16.724268,0,178.88228,23.698362,0,20.309999,0.69780988,231.11154,357.27927,3.1229999,3.5468423,-126.17851,-854.72937,21.17462,-9.3105898,9.3105898,-0.18806,56.891041,4.120141,0.8573069,48.650219,0.072398558,-1.6546382,0.87426406,5.2968888,0.10623961,-2.1228724,47.792915,3.4174716,-126.36736,-848.5495,17.99896,-9.4619999,9.4619999,-0.37379,0.51600879,2611.0674,3.2362092,3.4353366,-117.12144,-836.77588,9.7306099,-9.1054296,9.1054296,-0.31516001,463.70288,281.59369,182.10921,428.46585,35.237045,330.0278,213.06776,99.484474,116.96002,0.60727179,0.39272821,0.92400944,0.075990565,0.71172255,0.459492,265.11075,0.97841746,0.030417208,3.1058702,1.7633746,0.54168022,254.8125
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mol1186,S=C(N)NCc1ccccc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)(C)C,123.5,7,0.42857143,0.75,4,2.6435244,8.2608833,569,38,6,59,90.637375,1.5362267,32,13,0.22033899,6,59,2,13,0.22033899,51,0,17.59844,13.585422,9.4175758,6.8533888,0,396.552,27,0,0,20,0,0,0,2,4,0,1,27,20.880468,14.466255,12.283311,7.8585548,0,0.38094658,5.7548876,134,1.3465813e-08,2.499228,-2.499228,0.10621466,0.15456115,107.03082,21.326929,57.24155,0,20.648346,14.708499,0,126.51618,61.274521,0,0,0,13.703812,24.689957,0.83506167,0.50584638,0.085865088,0.1649383,0.49415359,0.079073213,373.38998,226.18446,38.393768,73.75061,220.95615,35.356846,2.5009999,-2.497,2.5009999,-2.497,0.10595762,0.1545855,0.83506167,0.50584638,0.085865088,0.1649383,0.49415359,0.079073213,373.38998,226.18446,38.393768,73.75061,220.95615,35.356846,0.10595762,0.1545855,25.037037,10.15625,7.7355371,22.66254,9.1562958,6.9532304,7.6853676,64.845375,38.996624,10.98563,5,0,0,5,18,33.888268,0,0,23.425066,282.4183,27.875124,40.700764,2.8640001,76.293167,8.0299854,34.862103,25.385227,7.5963712,0,0,88.215919,37.736813,230.26169,11.04997,34.862103,25.385227,47.806774,3.185575,32.897186,144.3923,8.0299854,211.8221,136.89999,0.72725135,447.14059,545.27502,3.0020001,6.9626694,-212.16882,-1731.5046,-167.83623,-8.3214903,8.3214903,0.077239998,80.083641,15.999866,-6.8563375,36.640148,0.016213592,5.7004161,1.0631529,7.4991164,3.6245093,18.865147,43.496483,5.7450361,-214.319,-1711.5817,-119.40675,-8.71735,8.71735,-0.067539997,0.50087327,8942.5361,4.7487607,7.3043761,-197.27078,-1704.2284,-153.8831,-8.5662403,8.5662403,-0.45686999,678.66058,484.60623,194.05434,596.79132,81.86924,1212.0002,484.55368,290.55191,727.44653,0.71406275,0.28593725,0.87936646,0.12063356,1.7858709,0.71398532,461.41602,0.99573636,0.086069196,4.5512204,1.6663728,1.3352166,398.25
mol2614,S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)COc1ccccc1,183.5,15,0.46666667,0.875,8,3.646322,8.9514523,1701,36,17,38,70.951004,1.8671316,13,5,0.12195122,17,41,1,5,0.12195122,23,0,13.718953,8.9806099,8.3820219,4.3742795,0,355.37799,25,0,0,16,0,0,0,5,3,0,1,28,17.225405,10.53517,12.20351,6.1910715,0,0.43513325,5.8073549,134,1.2402009,1.9655998,-1.9655998,0.13794436,0.17142063,24.509808,63.671185,28.692327,11.190562,13.166624,6.6995511,0,51.228157,56.52533,18.842079,0,3.8753545,33.931049,2.503756,0.80886436,0.53013581,0.1280355,0.19113563,0.46986419,0.063100122,254.65945,166.90572,40.310158,60.176334,147.93005,19.866175,1.967,-1.966,1.967,-1.966,0.13777326,0.17141403,0.80886436,0.53013581,0.1280355,0.19113563,0.46986419,0.063100122,254.65945,166.90572,40.310158,60.176334,147.93005,19.866175,0.13777326,0.17141403,18.367348,8.3471403,4.2958579,13.877055,6.2273469,3.1746254,3.4566896,47.634308,22.303692,9.3083515,2,0,0,1,14,18.842079,0,0,9.4210396,199.00774,75.950066,0,3.2472,10.999887,60.076431,0,50.935009,5.513495,0.69307917,0,158.78867,2.3471277,61.145977,9.2168102,7.0856161,46.102474,51.628086,13.104051,20.644976,179.71492,0,32.21954,97.790001,0.8417601,314.83578,422.18442,3.329,5.8785872,-191.22162,-1276.3782,153.46036,-9.0566196,9.0566196,-1.60464,68.960007,16.70834,1.2635012,41.738758,0.01379102,-4.1238656,-0.53677946,5.9763608,0.82813042,5.0595365,40.475258,5.7483506,-193.13162,-1272.8456,106.4878,-9.2983704,9.2983704,-1.61453,1.110706,7343.1021,4.5456347,6.1943731,-172.03293,-1241.2161,116.74725,-9.5188799,9.5188799,-1.7670701,584.38263,292.40134,291.98129,485.50366,98.878975,575.15344,574.03528,0.42002544,1.1181713,0.50035936,0.49964061,0.83079755,0.16920245,0.98420691,0.98229349,346.05969,1.1555246,0.093402535,4.2561917,1.5402222,1.30077,307.54688
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mol1745,S=C(N[S+2]([O-])([O-])c1ccc(C)cc1)Nc1ccccc1,148.5,12,0.5,1,6,3.3039858,8.3256388,886,27,12,34,60.367798,1.7755235,14,6,0.17142858,12,35,1,6,0.17142858,22,0,12.462139,8.1961527,7.8191681,4.2320509,0,306.41,20,0,0,14,0,0,0,2,2,0,2,21,14.587576,9.6733618,9.4711637,6.0268402,0,0.48464775,5.3923173,100,1.7778938,1.3835382,-1.3835382,0.21640748,0.27634984,37.305965,78.391998,0,10.105608,0,4.1846013,0,54.085037,81.140694,34.546043,0,0,0,0.13689101,0.9855901,0.56655705,0.00045646029,0.01440993,0.43344295,0.013953469,295.57535,169.90868,0.13689101,4.3214922,129.98817,4.1846013,1.3839999,-1.385,1.3839999,-1.385,0.21604046,0.27581227,0.9855901,0.56655705,0.00045646029,0.01440993,0.43344295,0.013953469,295.57535,169.90868,0.13689101,4.3214922,129.98817,4.1846013,0.21604046,0.27581227,16.371881,7.3198571,5.0578513,14.3281,6.3584962,4.3696637,4.5552583,43.579102,24.240898,8.4199371,3,0,0,2,12,63.401035,0,0,13.757783,178.07805,29.971785,0,2.4423201,16.404997,66.466957,6.6407428,0,3.185575,1.5507339,0,158.78867,0,81.274788,8.41642,48.171688,0,17.955732,3.185575,20.767498,158.78867,0.28452146,85.158783,90.290001,0.80957675,299.89685,378.48172,2.763,9.105916,-148.60173,-940.5354,16.243731,-8.7541704,8.7541704,-1.0658799,45.562302,12.639609,-4.2995596,37.085094,0.0053536934,-11.521887,0.57968354,3.0378714,1.0742579,-7.7853074,41.384651,9.9213505,-151.60376,-933.44031,152.57799,-8.7261696,8.7261696,-2.0360301,2.5164356,4804.8081,3.9599214,9.4550438,-136.87517,-907.21857,17.08024,-8.6486597,8.6486597,-1.06653,538.17017,305.33588,232.8343,533.36755,4.8025947,422.58484,322.47552,72.501549,100.10931,0.56735933,0.43264067,0.99107605,0.0089239338,0.78522527,0.59920734,317.79926,1.0680958,0.046735797,4.2912955,1.5318292,0.92771214,286.875
mol303,S=C(N1CCOCC1)C(=O)c1ccccc1,74.5,9,0.44444445,0.80000001,5,2.9087234,7.6952562,448,22,6,29,47.756184,1.6467649,13,3,0.1,6,30,2,3,0.1,22,0,9.7036333,7.2151785,5.6605926,3.4106836,0,235.30699,16,0,0,12,0,0,0,1,2,0,1,17,11.380469,8.0960121,7.7876935,4.4831634,0,0.56510133,5.0874629,78,1.8478674,1.2259599,-1.2259599,0.15677702,0.30769208,54.330345,68.291061,31.384512,8.458519,0,0,0,0,61.274521,0,0,0,13.566921,2.503756,0.93298566,0.32252747,0.067014307,0.067014307,0.67747253,0,223.73895,77.3452,16.070677,16.070677,162.46443,0,1.223,-1.226,1.223,-1.226,0.156991,0.30750409,0.93298566,0.32252747,0.067014307,0.067014307,0.67747253,0,223.73895,77.3452,16.070677,16.070677,162.46443,0,0.156991,0.30750409,12.456747,6.0743804,3.25,10.474344,5.0442286,2.6735811,3.3021867,35.392307,20.20569,6.6395183,3,0,0,0,10,47.455189,0,0,0,165.96698,17.134132,0,1.3009,0,9.5252733,10.999887,78.731674,27.047791,0,0,88.215919,0,45.192028,6.5763502,34.862103,3.1243138,0,3.185575,0,88.215919,85.132637,45.192028,61.630001,0.76936549,239.80963,305.84552,0.78299999,4.4369235,-119.52206,-714.11731,-16.799629,-8.69594,8.69594,-0.68362999,46.46841,6.7974582,4.5766006,36.775875,0.04599398,-2.9258404,1.4580086,3.100471,0.27973223,-1.7093959,32.199276,4.1757607,-121.28361,-711.6134,-12.18483,-9.1421099,9.1421099,-0.74008,0.5734868,2151.9407,3.024111,5.0633659,-110.84135,-696.68884,-8.3978701,-8.8626404,8.8626404,-1.04773,439.23856,319.20435,120.03422,399.02335,40.215225,390.38693,147.16194,199.17014,243.22498,0.72672206,0.27327794,0.90844333,0.091556676,0.88878107,0.33503878,253.73582,1.0563726,0.13241193,2.9472861,1.2738976,1.0724717,222.75
mol4067,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1[nH0]cccc1,292,12,0.5,1,6,3.2784486,9.1335964,1553,46,12,40,66.108643,1.6527162,14,4,0.093023255,12,43,5,5,0.11627907,26,0,13.801503,10.696153,7.8986773,5.1933756,0,346.34598,26,0,0,19,0,0,0,4,3,0,0,29,18.258783,12.560114,12.575387,7.3745747,0,0.42228913,5.8579812,142,1.518267,2.2372396,-2.2372396,0.12248665,0.16017236,54.989304,64.663177,6.6995511,8.6190128,10.324173,25.899061,0,49.019615,49.019615,0,9.4210396,3.8753545,32.816418,7.7675405,0.75029683,0.47017354,0.13759643,0.24970314,0.52982646,0.11210672,242.43132,151.91959,44.459312,80.682549,171.19427,36.223236,2.237,-2.237,2.237,-2.237,0.12248547,0.16003576,0.75029683,0.47017354,0.13759643,0.24970314,0.52982646,0.11210672,242.43132,151.91959,44.459312,80.682549,171.19427,36.223236,0.12248547,0.16003576,19.322235,8.1632652,3.6800001,12.901512,5.3542819,2.3830116,2.6568592,49.5811,21.180899,9.4701672,5,0,0,2,13,42.237457,0,0,9.4210396,187.29254,54.456234,13.566921,1.8965,21.012543,30.059845,47.724434,25.385227,5.9423227,55.931343,0,145.96008,17.643185,2.7567475,9.7192497,47.724434,33.448536,46.39777,12.313473,8.0001755,140.71664,30.9175,32.897186,94.889999,0.77950406,323.11386,444.31583,1.8380001,6.490447,-191.24779,-1373.9344,56.872841,-8.8947001,8.8947001,-0.98192,96.802856,27.138588,-1.3166745,49.600319,0.071773134,-8.7896442,0.3521336,4.0976248,0.56065798,15.542423,50.916992,5.754045,-191.6431,-1362.5543,10.45432,-8.9454098,8.9454098,-1.00122,0.86263067,5124.9556,3.8467145,6.5373912,-173.19283,-1340.3965,16.902719,-8.8023195,8.8023195,-1.06205,569.83838,353.52161,216.31676,449.51245,120.32589,790.82782,483.90057,137.20483,306.92722,0.62038928,0.37961075,0.78884208,0.21115793,1.3878108,0.84918922,341.73444,1.103452,0.14713418,3.6684055,1.8469861,1.4071296,313.875
mol2157,O=C(N)NN=C(O)C,164.5,5,0.40000001,0.66666669,3,2.2623148,5.6119804,74,5,0,15,27.442099,1.8294733,7,5,0.35714287,0,14,2,6,0.42857143,12,0,4.3800259,2,1.9136196,0.5,0,117.108,8,0,0,3,0,0,0,3,2,0,0,7,6.5689139,2.1547005,3.6258976,0.57735026,0,0.75787848,3.8073549,30,2.9889443,1.3198709,-1.3198709,0.2528621,0.26565537,31.543835,0,0,38.806568,10.324173,0,17.440542,0,0,0,9.4210396,17.442276,0,14.418659,0.57226044,0.2961466,0.2285624,0.42773953,0.70385343,0.19917715,79.771446,41.281975,31.860935,59.625648,98.11512,27.764715,1.3200001,-1.321,1.3200001,-1.321,0.2530303,0.26570779,0.57226044,0.2961466,0.2285624,0.42773953,0.70385343,0.19917715,79.771446,41.281975,31.860935,59.625648,98.11512,27.764715,0.2530303,0.26570779,8,3.9375,7.1999998,6.1857958,2.9159999,5.1321602,2.2547226,14.851551,8.6104488,2.66856,3,0,0,3,1,22.987961,0,0,27.163528,29.408449,30.390074,13.566921,-0.45390001,50.785416,9.644557,0,25.385227,0,16.663008,0,0,0,57.188232,2.84569,23.862217,16.663008,43.273457,0,32.897186,0,9.644557,33.326015,87.709999,0.85804111,139.39709,136.48297,-0.59299999,3.2902725,-75.521225,-287.04297,-46.31271,-9.1267204,9.1267204,0.6868,11.937284,6.8106375,-6.4101448,0.99001533,0.00012103043,-5.9740644,0.3966985,0.18098852,0.94680697,3.5588226,7.4001598,3.7027206,-75.832169,-287.91052,-58.625759,-9.2351503,9.2351503,0.55641001,0.52968848,572.54315,2.2111125,4.036097,-66.652771,-275.16885,-55.63036,-8.8380804,8.8380804,0.47635999,285.80759,199.90993,85.897667,158.59392,127.21367,263.8811,113.47082,114.01225,150.41028,0.69945633,0.3005437,0.55489749,0.44510251,0.92328233,0.39701822,135.10214,1.1148165,0.022008507,2.2018287,1.1114131,0.3266471,105.04688
mol3138,O=C1c2ccccc2C(=O)c2c(N)c(ccc12)C=NNc1ccccc1,210,14,0.5,1,7,3.528085,9.0825176,1739,46,18,41,62.062721,1.5137249,15,4,0.090909094,18,44,3,5,0.11363637,23,0,13.769263,11.428204,8.1161213,6.6873927,0,341.37,26,0,0,21,0,0,0,3,2,0,0,29,18.095648,13.681434,12.664703,9.5244045,0,0.42228913,5.8579812,140,1.3495058,1.8491766,-1.8491766,0.10600056,0.16285808,22.233261,70.139084,17.238026,25.536053,0,0,0,36.764713,98.03923,0,3.8753545,9.4210396,27.133842,6.6511192,0.86371708,0.57371324,0.13628289,0.13628289,0.42628676,0,273.82571,181.8853,43.206001,43.206001,135.14642,0,1.849,-1.849,1.849,-1.849,0.10600325,0.1627907,0.86371708,0.57371324,0.13628289,0.13628289,0.42628676,0,273.82571,181.8853,43.206001,43.206001,135.14642,0,0.10600325,0.1627907,19.322235,8.56633,3.9381688,12.814275,5.5788655,2.5315449,2.7495813,51.865894,18.314104,9.9527359,3,0,0,2,17,36.554882,0,0,27.163528,205.23564,30.316141,0,3.4902,32.897186,29.263451,17.214357,0,63.652306,16.663008,0,194.07503,0,5.513495,10.18201,47.724434,16.663008,0,15.927875,23.401724,226.97221,11.375222,17.214357,84.550003,0.74184239,317.03174,460.1651,4.3130002,2.8536606,-180.13258,-1254.5029,67.04953,-8.3582602,8.3582602,-1.35132,103.00008,15.649883,-0.076863751,69.086731,0.0010235633,-3.5228035,2.0589674,4.8780398,1.4237995,11.325434,69.163597,2.3298836,-180.35971,-1248.0021,62.537258,-8.5758305,8.5758305,-1.30023,0.19728911,7841.8022,4.7928658,2.7515178,-164.36949,-1228.801,54.58926,-8.43857,8.43857,-1.4474601,593.5705,334.65744,258.91306,538.69421,54.876301,618.78162,478.73022,75.744392,140.05138,0.56380403,0.43619597,0.90754879,0.092451192,1.0424737,0.8065263,341.42957,1.0281745,9.4958523e-05,4.975915,1.6904843,0.048488628,332.01562
mol1415,O=C(OC1CC(C)CCC1C(C)C)C(CC)C(=O)C=Cc1ccccc1,135,13,0.46153846,0.85714287,7,3.5424442,9.1061106,1821,38,6,58,70.966087,1.2235532,32,12,0.20338982,6,59,3,13,0.22033899,50,0,16.481375,15.25663,9.893858,9.045783,1,356.50598,26,0,0,23,0,0,0,0,3,0,0,27,19.104084,16.396976,12.417923,10.446726,0,0.40176207,5.7548876,126,1.8585972,1.7578264,-1.7578264,0.15535106,0.17695114,102.36926,39.028015,0,8.458519,0,14.708499,0,40.567383,157.22145,0,0,0,27.133842,2.503756,0.88686955,0.58018321,0.075607903,0.11313047,0.41981682,0.037522569,347.64462,227.42642,29.637598,44.346096,164.5643,14.708499,1.7539999,-1.758,1.7539999,-1.758,0.15564424,0.17690557,0.88686955,0.58018321,0.075607903,0.11313047,0.41981682,0.037522569,347.64462,227.42642,29.637598,44.346096,164.5643,14.708499,0.15564424,0.17690557,22.29081,11.111111,6.8429751,18.234566,9.0117979,5.5161934,6.3202391,64.223373,38.814625,10.683789,2,0,0,0,21,27.133842,0,0,0,311.02844,25.670774,0,5.2990999,0,13.433075,65.19297,0,20.82876,0,0,105.85911,93.116806,133.30406,10.5487,58.724319,0,17.643185,9.6542244,0,181.33273,31.07626,133.30406,43.369999,0.66340613,391.99072,537.38721,6.441,4.0598545,-188.53873,-1567.7472,-128.78931,-9.5152597,9.5152597,-0.64608002,60.562737,9.278079,-1.330001,43.577049,0.029271532,-0.087291703,0.35275012,5.6463819,0.22858918,1.6792071,44.907051,4.0867252,-189.10078,-1543.557,-96.24192,-9.3922796,9.3922796,-0.6476,0.60407901,6381.2915,4.2307844,3.8639071,-177.80525,-1546.2784,-118.7811,-9.6079397,9.6079397,-0.74488997,660.46466,442.5654,217.89926,623.10626,37.358402,776.2597,383.06689,224.66614,393.19281,0.67008185,0.32991812,0.94343621,0.056563817,1.1753236,0.57999605,436.84442,0.92153895,0.10116953,3.7440686,2.3748903,1.1908818,386.85938
mol958,N=1NC=C(C=1)c1ccccc1C=C,113.5,6,0.5,1,3,2.4774699,7.1088977,237,16,6,23,30.768896,1.3377781,10,2,0.083333336,6,24,3,3,0.125,15,0,7.1957722,6.2485585,4.1221046,3.351624,0,170.215,13,0,0,11,0,0,0,2,0,0,0,14,9.0960121,7.6817985,6.4150147,4.9150147,0,0.64772749,4.8073549,64,1.9547362,0.80742335,-0.80742335,0.1909609,0.25230187,18.954454,55.134388,0,8.6190128,0,0,0,4.4170794,83.57579,0,3.8753545,9.4210396,0,0,0.94879788,0.55049372,0.051202103,0.051202103,0.44950625,0,174.57608,101.28926,9.4210396,9.4210396,82.707855,0,0.80599999,-0.80699998,0.80599999,-0.80699998,0.191067,0.2527881,0.94879788,0.55049372,0.051202103,0.051202103,0.44950625,0,174.57608,101.28926,9.4210396,9.4210396,82.707855,0,0.191067,0.2527881,9.5510206,4.4814816,2.0833333,5.9961839,2.689887,1.2029645,1.2406967,28.22793,11.59207,5.3090229,1,0,0,1,11,9.4210396,0,0,9.4210396,155.67555,0,0,2.2595,17.888229,0,17.214357,0,6.37115,16.663008,0,90.972672,17.643185,32.100792,5.61377,0,16.663008,17.888229,6.37115,3.185575,87.787094,17.643185,49.315151,24.389999,0.68019795,183.99712,250.24333,4.7709999,6.9238997,-84.188995,-448.72046,151.18587,-9.9511499,8.9016104,-5.8563299,138.87296,52.66959,0.090763487,19.204298,0.023902014,-6.822751,1.3777472,37.100983,59.811203,28.496439,19.113535,6.7203341,-84.305313,-445.97644,122.50574,-9.8189898,9.3581104,-5.9734402,0.55848712,1151.2708,2.6084323,6.2161698,-76.414764,-435.5062,135.92326,-10.0259,9.37187,-6.10671,370.82758,207.8394,162.98817,370.82758,0,164.40097,128.76067,44.851231,35.640312,0.56047451,0.43952549,1,0,0.44333532,0.34722513,200.56212,0.94595104,0.0775121,2.1193795,1.8784559,0.5900563,178.875
mol3530,N(=Nc1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1)c1ccccc1,233,21,0.47619048,0.90909094,11,4.1459107,9.4445515,3375,39,24,48,67.470673,1.4056391,18,6,0.11764706,24,51,3,9,0.17647059,24,0,16.075586,13.392304,9.4057426,7.4641018,0,390.44998,30,0,0,24,0,0,0,6,0,0,0,33,20.434664,16.192024,14.848469,10.898979,0,0.37824166,6.044394,150,1.0208857,1.655972,-1.655972,0.052112624,0.090164885,0,116.97426,0,0,0,0,0,147.05885,73.529427,56.526237,0,0,0,0,1,0.70317787,0,0,0.2968221,0,394.08878,277.1145,0,0,116.97426,0,1.656,-1.654,1.656,-1.654,0.051932368,0.090084642,1,0.70317787,0,0,0.2968221,0,394.08878,277.1145,0,0,116.97426,0,0.051932368,0.090084642,23.168043,12.888889,8.1384087,14.675838,8.0231228,5.0035329,3.9248681,60.842274,23.637726,11.832234,6,0,0,0,18,56.526237,0,0,0,284.55292,40.197308,0,8.9328003,0,0,0,0,0,99.978043,0,317.57733,0,16.540485,11.8296,0,99.978043,0,0,16.540485,317.57733,0,0,74.160004,0.71540868,394.08878,545.77197,7.9239998,0.61101311,-197.55219,-1381.725,263.02225,-8.9032497,8.9032497,-0.76195002,84.542389,2.0534475,-2.8556385,59.022678,0.076427378,0.90186483,-0.16610357,5.9122186,0.45130935,17.643719,61.878319,0.54630852,-197.77354,-1383.7422,204.42126,-8.9779501,8.9779501,-0.68971997,0.03371986,17536.115,6.701685,0.15217096,-177.29106,-1351.4221,230.68349,-8.98417,8.98417,-0.73479998,749.48737,388.69794,360.78943,749.48737,0,643.68378,596.74573,27.908495,46.938046,0.5186184,0.48138162,1,0,0.85883206,0.79620516,433.71848,1.008182,0.011035745,7.0168076,1.3050489,0.73712373,387.28125
mol3743,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccc(OC)cc1,250,14,0.5,1,7,3.465517,9.3313704,1980,50,12,45,72.652969,1.6145104,17,6,0.125,12,48,5,7,0.14583333,31,0,15.262538,12.196153,8.5619364,5.7260675,0,375.384,28,0,0,21,0,0,0,3,4,0,0,31,19.836134,14.137464,13.507239,8.0993195,0,0.39893496,5.9541965,152,1.4700313,2.4003627,-2.4003627,0.11414278,0.14928742,63.241043,79.2183,6.6995511,8.6190128,10.324173,25.899061,0,51.228157,61.274521,0,9.4210396,3.8753545,27.133842,10.271297,0.78302753,0.45689183,0.11556516,0.21697247,0.54310817,0.10140731,279.70163,163.20421,41.280491,77.503731,194.00114,36.223236,2.398,-2.3989999,2.398,-2.3989999,0.11426189,0.14922884,0.78302753,0.45689183,0.11556516,0.21697247,0.54310817,0.10140731,279.70163,163.20421,41.280491,77.503731,194.00114,36.223236,0.11426189,0.14922884,21.240376,9.0133333,4.1259766,14.708885,6.1494427,2.7852483,3.2304089,54.803482,25.056519,10.29051,4,0,0,2,15,36.554882,0,0,9.4210396,220.6685,58.71896,13.566921,2.5100999,32.012432,13.274315,47.724434,25.385227,6.37115,91.315216,0,146.3889,17.643185,8.0001755,10.59495,47.724434,27.662895,46.39777,17.985727,8.0001755,141.14548,30.9175,68.281059,91.230003,0.76847053,357.20535,488.48196,3.0650001,6.8948689,-209.06972,-1547.8811,6.3598099,-8.6858101,8.6858101,-0.99453002,109.60899,32.050484,-0.85688668,55.962948,0.035306431,-8.0407572,0.57354957,4.7110772,0.62718505,16.275629,56.819836,6.2327833,-209.56593,-1535.528,-36.028118,-8.8113203,8.8113203,-1.01215,1.1493855,6927.918,4.2959924,6.9295673,-191.1747,-1515.6504,-29.094931,-8.6714096,8.6714096,-1.0494601,626.35339,407.08984,219.26357,508.96353,117.3899,976.20148,526.01331,187.82628,450.18817,0.64993632,0.35006365,0.81258202,0.18741798,1.5585474,0.83980268,378.31451,1.0824807,0.098851897,4.2403245,1.8921336,1.3331885,346.78125
mol570,Clc1ccc2oc3CCC(C)c4cc(oc4c3c2c1)C,92.5,8,0.5,1,4,2.8096626,8.3865633,698,37,14,35,49.434677,1.4124194,15,2,0.052631579,15,38,0,2,0.052631579,23,0,12.251355,10.300965,7.3266544,5.9432111,0,286.758,20,0,0,17,1,0,0,0,2,0,0,23,13.853006,11.438793,9.6310301,7.4206867,0,0.51481563,5.523562,116,1.637446,1.2268856,-1.2268856,0.1161094,0.37457505,64.557388,19.270084,33.834076,0,0,0,0,76.468605,48.329624,0,0,0,0,5.0075121,0.97976494,0.52453697,0.020235047,0.020235047,0.47546303,0,242.45978,129.80574,5.0075121,5.0075121,117.66154,0,1.228,-1.227,1.228,-1.227,0.11563518,0.37489814,0.97976494,0.52453697,0.020235047,0.020235047,0.47546303,0,242.45978,129.80574,5.0075121,5.0075121,117.66154,0,0.11563518,0.37489814,13.648394,5.0253062,2.2032001,10.811134,3.9281788,1.7055298,2.1234033,43.705894,20.650105,8.0281019,0,0,0,0,14,0,0,0,0,196.60371,38.841591,0,5.7305899,0,0,0,0,14.083217,37.883099,4.4107962,90.116913,18.868406,105.80067,8.0739002,19.014692,0,0,18.494013,19.544178,108.30955,0,105.80067,26.280001,0.76371801,247.46729,375.47626,4.5469999,2.3495743,-147.24762,-971.76019,-2.7246499,-8.2426901,8.2426901,-0.47242999,25.012423,6.8687491,-2.9288683,20.656433,0.0028782487,-2.5386114,-0.030356798,2.2913086,0.15235208,-4.7765894,23.5853,2.3298671,-146.74295,-964.6095,-39.971142,-8.4742498,8.4742498,-0.70692003,0.7156502,3285.717,3.3849895,1.7652564,-136.51511,-955.16211,-21.782801,-8.33428,8.33428,-0.51631999,492.68356,302.4476,190.23596,481.17996,11.50359,371.40564,233.41953,112.21162,137.98611,0.61387801,0.38612202,0.97665113,0.02334884,0.75384218,0.47377172,291.1192,1.0522022,0.076296858,2.7749786,2.2578454,0.76650143,272.53125
mol3567,BrC(c1ccccc1)=C(Br)C(Br)=C(Br)c1ccccc1,236,11,0.45454547,0.83333331,6,3.1921716,8.3458681,842,30,12,30,41.987438,1.3995812,10,3,0.096774191,12,31,2,5,0.16129032,17,0,16.629347,8.7735023,8.9992895,5.0713673,0,521.87201,20,0,4,16,0,0,0,0,0,0,0,21,14.53517,10.53517,9.6090612,7.2996597,0,0.48464775,5.3923173,98,1.8778701,0.79499811,-0.79499811,0.078462154,0.077638201,9.008831,42.653858,0,0,0,0,0,178.91647,122.54904,0,0,0,0,0,1,0.85369992,0,0,0.14630009,0,353.1282,301.46552,0,0,51.662693,0,0.79400003,-0.79799998,0.79400003,-0.79799998,0.078085646,0.077694237,1,0.85369992,0,0,0.14630009,0,353.1282,301.46552,0,0,51.662693,0,0.078085646,0.077694237,16.371881,7.8520408,4.25,19.153671,9.2631187,5.0443063,8.8711367,47.027931,16.09207,9.8385458,0,0,0,0,20,0,0,0,0,346.01025,0,0,7.3035998,0,0,0,0,6.37115,6.110209,0,182.54205,0,183.81638,10.2432,0,0,0,12.481359,6.110209,176.43184,0,183.81638,0,1.1708848,353.1282,445.70734,8.6619997,2.3637168,-156.00726,-938.237,102.61159,-9.7235603,9.7235603,-0.53490001,65.493668,3.7076883,0.74413395,35.169697,0.0038990644,-0.21166269,-1.6539342,5.8286438,0.022514762,22.437677,34.425564,2.6484466,-155.05386,-934.32593,91.302292,-9.6289797,9.6289797,-0.72395998,0.31775472,5457.4727,3.2338047,2.0727715,-150.10313,-924.12244,112.99457,-9.8196497,9.8196497,-1.11171,552.58002,177.58176,374.99826,552.58002,0,140.99992,299.24863,197.41652,158.2487,0.3213684,0.6786316,1,0,0.2551665,0.54154801,356.34323,1.5196928,0.1409791,2.9372194,1.8463224,1.1028432,343.40625
mol1583,S1c2[nH0][nH0]c([nH0]2N=C1C=Cc1ccccc1)COc1ccccc1,142,15,0.46666667,0.875,8,3.6442397,8.8299675,1575,31,17,38,63.059628,1.6594639,14,5,0.12195122,17,41,2,6,0.14634146,22,0,13.557158,10.13531,8.3211823,5.0856042,0,334.40298,24,0,0,18,0,0,0,4,1,0,1,27,16.192024,12.07914,11.882143,7.357738,0,0.44886449,5.7548876,126,1.1857725,1.5978141,-1.5978141,0.13664439,0.21086939,0,68.173927,23.626905,11.190562,13.166624,0,0,58.733868,110.29414,18.842079,9.4210396,0,0,2.503756,0.9504028,0.63235652,0.0079244599,0.049597204,0.36764348,0.041672744,300.2825,199.79488,2.503756,15.670381,116.15802,13.166624,1.597,-1.599,1.597,-1.599,0.13650595,0.21075672,0.9504028,0.63235652,0.0079244599,0.049597204,0.36764348,0.041672744,300.2825,199.79488,2.503756,15.670381,116.15802,13.166624,0.13650595,0.21075672,17.415638,8.5895061,4.6011772,12.322915,5.9784184,3.1646206,3.0696476,49.117104,22.800898,9.6274052,3,0,0,0,15,28.263119,0,0,0,233.72957,43.995075,0,3.8762,10.999887,36.224491,0,0,5.513495,17.356087,0,194.07503,17.643185,58.389229,9.5167999,0,62.76548,0.69307917,10.756924,0,215.00128,18.765091,32.21954,52.299999,0.76979756,315.95291,434.40381,4.52,5.8759627,-166.27097,-1100.1957,172.20969,-9.1103802,9.1103802,-1.35516,67.945663,22.130638,1.7680949,39.674465,0.015860092,-1.9248987,0.15728484,4.1921329,0.17119348,1.7752777,37.906372,5.6969228,-168.0484,-1097.6567,106.68543,-8.9488001,8.9488001,-1.30803,0.51250255,7495.6548,4.7344518,6.1903005,-150.56041,-1071.8102,149.46909,-9.2307196,9.2307196,-1.71904,607.03656,297.23523,309.80133,588.05255,18.983997,474.68466,495.37234,12.566118,20.687695,0.48964962,0.51035041,0.96872675,0.031273235,0.78197044,0.81605023,348.1312,1.0554713,0.036436755,4.8733788,1.8952172,0.9302507,316.82812