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,88,9,0.444444,0.8,5,2.959305,8.057869,606,25,12,31,44.87101,1.447452,13,5,0.15625,12,32,2,5,0.15625,18,0,10.012649,8.696153,5.646282,4.738034,0,239.27399,18,0,0,15,0,0,0,1,2,0,0,19,12.957819,10.250712,8.681541,6.710343,0,0.521503,5.247928,88,1.948914,1.378527,-1.378527,0.16115,0.236294,35.960915,45.088024,0,17.077532,12.949531,0,0,24.509808,85.784325,0,0,0,27.133842,0.136891,0.83824,0.553267,0.109679,0.16176,0.446733,0.052081,208.42061,137.56487,27.270733,40.220264,111.076,12.949531,1.379,-1.38,1.379,-1.38,0.160986,0.236232,0.83824,0.553267,0.109679,0.16176,0.446733,0.052081,208.42061,137.56487,27.270733,40.220264,111.076,12.949531,0.160986,0.236232,14.409972,6.9632,3.995838,9.663084,4.548059,2.559257,2.441571,37.772308,16.787691,7.149468,2,0,0,1,12,27.133842,0,0,5.682576,176.10197,28.107601,0,2.876,0,28.957146,23.862217,0,30.233366,0,0,158.78867,0,36.082764,7.06202,47.724434,0,0,6.37115,20.767498,158.78867,10.946395,33.326015,46.169998,0.7126,248.64087,335.77612,2.71,3.016288,-127.767,-779.78333,-18.300949,-8.92432,8.92432,-0.59133,61.376839,6.616002,-2.890362,41.00996,0.034842,-1.105524,1.57515,3.453076,2.325808,8.687812,43.900322,4.229873,-128.00725,-778.07019,-16.841631,-9.21291,9.21291,-0.45489,0.590602,2574.1252,3.279949,3.206071,-118.22548,-763.27991,-24.40147,-8.75976,8.75976,-0.72076,466.15454,280.85208,185.30246,406.19019,59.96434,387.29501,255.71739,95.549614,131.57762,0.602487,0.397513,0.871364,0.128636,0.83083,0.548568,262.69833,1.021924,0.075319,3.066474,1.923672,0.841571,234.14062
mol1900,S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)N,155,8,0.5,1,4,2.746847,7.726518,424,24,5,28,54.831501,1.958268,12,9,0.321429,5,28,2,9,0.321429,21,0,9.705725,5.207107,5.643442,1.457107,0,244.27499,16,0,0,8,0,0,0,4,3,0,1,16,12.292529,5.593858,7.523274,1.707107,0,0.543564,5,76,2.745522,1.935091,-1.935091,0.176678,0.180945,25.592316,23.482065,39.31274,17.238026,0,14.708499,17.440542,39.471416,0,19.760618,9.42104,13.566921,20.21804,9.154876,0.698882,0.447505,0.172195,0.301118,0.552495,0.128923,174.27823,111.59291,42.939838,75.088875,137.77419,32.14904,1.931,-1.936,1.931,-1.936,0.17711,0.180785,0.698882,0.447505,0.172195,0.301118,0.552495,0.128923,174.27823,111.59291,42.939838,75.088875,137.77419,32.14904,0.17711,0.180785,14.0625,6.07438,3.029727,11.898311,5.078039,2.509956,3.776255,31.787516,19.890484,5.951304,3,0,0,2,5,36.554882,0,0,35.484978,104.82059,54.518974,0,0.0627,65.794373,31.014997,10.999887,20.926258,27.047791,32.81308,0,0,0,91.735695,5.93593,58.724319,18.439579,1.121907,3.185575,35.225109,32.897186,33.501678,97.236732,113.23,0.869866,249.3671,280.81909,0.461,3.122327,-137.55995,-776.99091,-61.061668,-8.41688,8.41688,0.02928,20.056089,7.833721,-5.965636,12.10296,0.000866,-2.601752,0.719188,1.361334,0.544008,-1.961978,18.068596,2.883049,-139.50726,-775.3208,-86.111801,-9.32527,9.32527,-0.31711,0.441377,2228.2058,3.020217,3.295647,-123.52322,-752.10602,-74.767609,-8.85731,8.85731,-0.52989,443.24081,297.44467,145.79614,346.31662,96.92421,574.36566,282.26132,151.64854,292.10434,0.671068,0.328932,0.781328,0.218672,1.295832,0.636813,250.82927,1.148854,0.040229,2.99372,1.964738,0.600459,212.625
mol43,O=C1CC(c2ccccc21)C(=O)OC,44.5,7,0.428571,0.75,4,2.527235,7.333715,280,21,6,24,34.011185,1.417133,10,3,0.12,6,25,2,3,0.12,17,0,7.818603,6.593858,4.437123,3.416502,1,190.198,14,0,0,11,0,0,0,0,3,0,0,15,10.129392,7.422285,6.736382,4.466327,0,0.617448,4.90689,72,2.076075,1.128909,-1.128909,0.239011,0.28174,48.703667,29.857702,0,8.458519,0,14.708499,0,2.20854,49.019615,0,0,0,27.133842,2.503756,0.757133,0.442872,0.162314,0.242867,0.557128,0.080553,138.24805,80.865753,29.637598,44.346096,101.72839,14.708499,1.13,-1.128,1.13,-1.128,0.238938,0.281915,0.757133,0.442872,0.162314,0.242867,0.557128,0.080553,138.24805,80.865753,29.637598,44.346096,101.72839,14.708499,0.238938,0.281915,10.515555,4.244898,1.883472,7.573369,2.971779,1.290114,1.607599,28.433929,14.76407,5.215622,2,0,0,0,9,27.133842,0,0,0,121.32652,25.670774,0,1.5296,0,13.433075,34.862103,0,30.233366,35.383869,4.410796,70.572739,18.868406,0,5.01465,58.724319,0,0,10.781946,0,89.441139,13.433075,35.383869,43.369999,0.76037,182.59415,250.13879,1.253,2.166611,-108.7154,-578.77979,-91.112457,-9.9662,9.9662,-0.55,31.823618,9.494932,-2.011106,17.666636,0.018784,-2.639564,-0.047282,1.863651,0.13741,2.826896,19.677742,2.100082,-109.02238,-575.01569,-94.358727,-9.81314,9.81314,-0.65464,0.388114,1238.1107,2.55139,1.938632,-101.39577,-567.43079,-94.632187,-10.03634,10.03634,-0.61348,380.30243,246.42705,133.87538,312.34152,67.960907,278.46255,151.01143,112.55167,127.45113,0.647977,0.352023,0.821298,0.178702,0.732214,0.397082,206.59572,1.046032,0.240417,2.248222,1.53805,1.102355,181.82812
mol1924,O(C)c1ccccc1c1ccccc1OC,156,7,0.428571,0.75,4,2.677964,7.730671,416,24,12,30,38.60078,1.286693,14,5,0.16129,12,31,0,5,0.16129,19,0,9.435299,8.618802,5.129446,3.904701,0,214.26399,16,0,0,14,0,0,0,0,2,0,0,17,11.380469,9.966255,7.863703,5.632993,0,0.565101,5.087463,78,2.029369,1.100373,-1.100373,0.07595,0.315626,54.412395,76.632446,0,0,0,0,0,24.509808,73.529427,0,0,0,0,5.007512,0.978609,0.440198,0.021391,0.021391,0.559802,0,229.08408,103.04675,5.007512,5.007512,131.04483,0,1.102,-1.098,1.102,-1.098,0.076225,0.316029,0.978609,0.440198,0.021391,0.021391,0.559802,0,229.08408,103.04675,5.007512,5.007512,131.04483,0,0.076225,0.316029,12.456747,6.07438,2.831111,9.02543,4.29729,1.96709,2.424056,35.579102,19.136898,6.532592,0,0,0,0,12,0,0,0,0,202.20189,21.924551,0,3.3708,21.999775,0,0,0,0,70.767738,0,147.51663,0,10.486856,6.4982,0,21.999775,0,10.486856,6.37115,141.14548,0,70.767738,18.459999,0.682315,234.09158,314.02496,3.774,0.948928,-113.81563,-690.50256,-21.81356,-8.749291,8.749291,0.42845,65.805885,12.342437,1.708853,41.023197,0.000625,-3.171811,0.223638,4.487499,0.05869,7.728485,39.314346,0.776517,-114.09955,-686.06396,-28.36771,-8.61893,8.61893,0.24862,0.040671,1692.7782,2.810771,0.868258,-106.69476,-678.81683,-22.481791,-8.87565,8.87565,0.29467,449.93243,326.58328,123.34913,447.20306,2.729352,359.89481,135.43735,203.23418,224.45746,0.72585,0.27415,0.993934,0.006066,0.799886,0.301017,254.70804,0.931899,0.304087,2.554852,1.71954,1.408849,229.92188
mol1059,N1=C2C=CCC=C2C=2CCCCC1=2,118,6,0.333333,0.5,4,2.387137,7.112049,219,19,0,25,30.057304,1.202292,12,0,0,0,27,4,0,0,23,0,7.585042,7.137828,4.981671,4.534457,0,170.235,13,0,0,12,0,0,0,1,0,0,0,15,8.673362,7.966255,6.44949,5.632993,0,0.67461,4.90689,72,1.783419,0.580142,-0.580142,0.122451,0.433209,59.551468,19.495708,0,0,0,0,0,49.268696,24.509808,0,0,0,5.682576,0,0.96415,0.501306,0.03585,0.03585,0.498694,0,152.82568,79.461082,5.682576,5.682576,79.04718,0,0.58,-0.579,0.58,-0.579,0.122414,0.433506,0.96415,0.501306,0.03585,0.03585,0.498694,0,152.82568,79.461082,5.682576,5.682576,79.04718,0,0.122414,0.433506,8.32,3.292517,1.333333,6.100623,2.345029,0.926311,1.100472,30.221516,14.438484,5.262076,1,0,0,0,10,5.682576,0,0,0,130.88504,13.399102,0,2.96959,0,2.756748,0,0,0,25.913427,18.868406,52.929554,75.473625,0,5.4452,0,16.78553,0,9.127897,18.868406,128.40317,2.756748,0,12.36,0.669811,158.50826,254.15392,1.85,2.76271,-82.689346,-474.47205,69.746841,-8.92803,8.24733,-5.07921,81.973557,32.183109,-0.111997,14.692557,2.150124,-4.458527,-5.124204,27.792967,51.23774,10.279007,14.804555,2.423111,-82.835045,-472.56073,49.786991,-8.969091,8.39876,-5.23561,0.371485,1126.735,2.572684,2.756187,-76.650932,-464.19922,59.316559,-9.11314,8.36836,-5.22152,374.32257,267.09082,107.23174,356.728,17.594574,154.91269,62.087177,159.8591,92.825508,0.713531,0.286469,0.952996,0.047004,0.413848,0.165865,199.84012,0.915011,0.044488,2.668603,1.426735,0.562865,186.04688
mol813,S(C)C(SC)=N[S+2]([O-])([O-])c1ccccc1,106,8,0.5,1,4,2.79823,7.51818,374,20,6,26,48.873474,1.879749,11,6,0.230769,6,26,1,7,0.269231,19,0,10.824697,5.886751,7.96862,1.910684,0,261.39001,15,0,0,9,0,0,0,1,2,0,3,15,11.311555,6.690235,7.097683,2.816497,0,0.566509,4.90689,70,2.491474,1.065571,-1.065571,0.270467,0.215221,50.102123,42.084213,0,0,0,4.184601,0,41.447479,36.764713,39.521236,8.075207,32.016521,0,0,0.857586,0.62088,0.125952,0.142414,0.37912,0.016462,217.99496,157.82515,32.016521,36.201126,96.370941,4.184601,1.063,-1.064,1.063,-1.064,0.270931,0.215226,0.857586,0.62088,0.125952,0.142414,0.37912,0.016462,217.99496,157.82515,32.016521,36.201126,96.370941,4.184601,0.270931,0.215226,13.066667,5.915,3.810964,14.250574,6.492475,4.204872,6.1681,34.578724,24.381277,6.753234,3,0,0,0,10,40.091728,0,0,0,185.51733,20.757282,0,2.0013,0,48.171688,6.640743,0,0,80.112862,0,88.215919,0,64.439079,6.80948,48.171688,15.179776,1.550734,0,0,88.215919,0,134.46217,46.5,0.885987,254.19609,295.02698,3.502,5.383646,-118.54044,-666.716,-19.79563,-9.1889,9.1889,-0.7608,22.132761,5.260393,-2.448611,17.770466,0.010971,-6.641743,0.000566,1.231984,0.619117,-2.141618,20.219076,6.533652,-123.05743,-668.4566,98.830833,-10.17401,10.17401,-1.49426,1.670175,2307.3696,2.971078,5.727296,-110.25909,-640.375,-19.757959,-9.26749,9.26749,-0.92652,452.11292,231.86658,220.24635,403.38782,48.725105,246.47417,234.34212,11.620218,12.132046,0.512851,0.487149,0.892228,0.107772,0.545161,0.518327,262.9603,1.180174,0.140705,2.914326,1.621302,1.093184,221.48438
mol2943,O=C(c1ccc2CCc3cccc1c32)C(=NN)c1ccccc1,199.5,10,0.5,1,5,3.129909,8.774912,1111,40,16,39,53.692123,1.376721,16,4,0.095238,17,42,2,5,0.119048,23,0,12.620528,11.187716,7.708421,7.022491,0,300.36099,23,0,0,20,0,0,0,2,1,0,0,26,15.811191,13.104083,11.292025,9.59932,0,0.463579,5.70044,126,1.495441,1.41984,-1.41984,0.150416,0.200682,21.478622,42.653858,23.937576,0,8.458519,0,0,26.236786,122.54904,0,9.42104,10.389583,13.566921,0,0.883689,0.653637,0.085961,0.116311,0.346363,0.030351,246.27693,182.16336,23.956503,32.415024,96.52858,8.458519,1.421,-1.418,1.421,-1.418,0.150598,0.200987,0.883689,0.653637,0.085961,0.116311,0.346363,0.030351,246.27693,182.16336,23.956503,32.415024,96.52858,8.458519,0.150598,0.200987,16.467455,7.086925,3.017833,11.219958,4.736468,1.987538,2.310564,48.870689,17.789312,9.15349,2,0,0,1,18,22.987961,0,0,21.480953,202.95317,15.158071,0,3.48404,32.774666,8.444359,0,0,36.604515,54.399818,0,181.57777,0,0,9.28529,23.862217,16.663008,0,12.7423,37.920593,214.16866,8.444359,0,55.450001,0.708112,278.69196,424.17169,4.137,2.282563,-152.33211,-1099.8098,79.3927,-8.70041,8.70041,-0.80894,98.333168,17.332764,3.575282,57.68634,0.017043,-2.396241,1.577834,13.497228,8.169143,8.221958,54.111057,1.954329,-152.52052,-1089.567,70.042549,-8.73221,8.73221,-0.87756,0.397646,3829.5933,3.57071,2.272347,-140.14436,-1075.9519,75.33255,-8.80705,8.80705,-0.92916,537.82635,304.45981,233.36659,508.74304,29.083338,432.63736,330.91382,71.093208,101.72355,0.566093,0.433907,0.945924,0.054076,0.804418,0.61528,319.27979,1.008452,0.214363,3.379548,1.606371,1.564709,297.84375
mol1710,BrC([N+](=O)[O-])C(Br)c1cccc(c1)C(Br)C(Br)[N+](=O)[O-],147,10,0.5,1,5,3.156678,8.353333,837,31,6,28,59.386658,2.120952,8,6,0.214286,6,28,2,6,0.214286,20,0,16.002066,5.618802,8.847652,3.065384,1,539.79999,20,0,4,10,0,0,0,2,4,0,0,20,15.447229,6.292529,9.251796,3.966327,0,0.468996,5.321928,96,2.631173,1.488151,-1.488151,0.190542,0.176843,8.056068,25.592316,8.530772,0,0,6.379258,0,91.666779,136.26932,0,0,0,67.862099,0,0.784406,0.858988,0.197069,0.215594,0.141012,0.018525,270.11523,295.79819,67.862099,74.241356,48.558414,6.379258,1.488,-1.486,1.488,-1.486,0.19086,0.176985,0.784406,0.858988,0.197069,0.215594,0.141012,0.018525,270.11523,295.79819,67.862099,74.241356,48.558414,6.379258,0.19086,0.176985,18.049999,7.852041,4.764706,23.105373,10.181877,6.236805,11.762804,40.542343,16.417656,8.526155,0,0,0,0,16,0,0,0,0,268.19739,67.862099,0,4.745,0,14.171232,7.702996,101.87002,6.37115,0,0,70.572739,8.560651,183.81638,8.94188,14.171232,0,101.87002,22.634798,0,70.572739,0,183.81638,91.639999,1.382894,344.3566,390.34094,5.759,5.624551,-194.81415,-1109.3754,51.092548,-10.31846,10.31846,-1.18368,48.545574,16.197741,-5.82105,27.053869,0.026893,-11.128226,0.113795,3.317252,0.282939,1.836024,32.87492,5.811591,-194.15298,-1105.6451,74.951439,-10.29814,10.29814,-1.27965,1.571696,7982.5938,3.845525,5.573165,-182.79333,-1105.2002,29.16172,-10.38636,10.38636,-1.59399,531.80548,91.942131,439.86337,410.1459,121.65958,136.80989,653.63696,347.92123,516.82709,0.172887,0.827113,0.771233,0.228767,0.257255,1.22909,337.92889,1.740852,0.17564,2.659739,1.615504,1.11468,310.07812
mol2317,FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNc1cccc2ccccc12,171,12,0.5,1,6,3.380389,9.345101,1960,50,10,41,72.360466,1.76489,13,4,0.090909,11,44,6,4,0.090909,27,0,14.287422,10.850853,8.314216,5.898717,1,382.345,28,0,0,20,0,3,0,4,1,0,0,31,19.725405,12.896976,13.431671,8.404832,0,0.398935,5.954197,152,1.457947,2.22674,-2.22674,0.195779,0.118583,8.908091,60.318348,23.937576,6.699551,0,12.949531,9.045502,38.973251,98.03923,0,35.725906,19.115862,13.566921,0,0.832932,0.627662,0.099862,0.167068,0.372338,0.067206,272.60196,205.42117,32.682781,54.677814,121.8586,21.995033,2.227,-2.225,2.227,-2.225,0.195779,0.118652,0.832932,0.627662,0.099862,0.167068,0.372338,0.067206,272.60196,205.42117,32.682781,54.677814,121.8586,21.995033,0.195779,0.118652,21.240376,9.013333,4.854927,14.389109,6.010025,3.200839,3.088532,50.74131,21.418692,9.780332,3,0,0,2,17,24.932074,0,0,18.842079,223.08192,46.447289,0,4.0784,17.888229,36.420025,23.862217,0,0,39.084553,0,199.22096,0,47.637089,10.19444,23.862217,78.451401,25.647745,5.513495,25.790905,194.07503,10.772279,0,65.849998,0.829466,327.27979,460.95325,4.10176,3.207299,-231.52605,-1605.1959,3.70111,-8.641,8.641,-1.67404,101.53967,17.350843,4.89162,59.730377,0.298555,-4.197008,0.994372,5.65933,1.4017,17.506187,54.838757,2.088516,-230.94966,-1599.3884,-14.78563,-8.572,8.572,-1.83215,0.456679,6225.4033,4.035116,2.923308,-209.45731,-1560.4817,-25.19339,-8.67327,8.67327,-1.92936,594.22015,257.39941,336.82071,532.2345,61.985661,573.22852,749.42609,79.421288,176.19756,0.433172,0.566828,0.895686,0.104314,0.964674,1.261193,353.79626,1.163414,0.118246,3.864584,1.809415,1.32891,328.64062
mol2907,O=C1Oc2ccccc2C(NC)=C1,198,6,0.333333,0.5,4,2.389801,7.121731,226,19,6,22,34.358891,1.561768,9,2,0.086957,6,23,2,2,0.086957,15,0,7.203248,5.886751,4.017073,2.654701,0,175.187,13,0,0,10,0,0,0,1,2,0,0,14,9.259149,6.844935,6.308862,3.79966,0,0.647727,4.807355,66,2.052374,1.035908,-1.035908,0.282921,0.280398,33.959152,29.78545,8.619013,0,0,14.708499,0,35.493591,36.764713,0,0,0,16.207567,0,0.823878,0.50397,0.092331,0.176122,0.49603,0.083791,144.62192,88.465874,16.207567,30.916067,87.072113,14.708499,1.035,-1.035,1.035,-1.035,0.283092,0.280193,0.823878,0.50397,0.092331,0.176122,0.49603,0.083791,144.62192,88.465874,16.207567,30.916067,87.072113,14.708499,0.283092,0.280193,9.551021,4.022161,1.92,6.45082,2.616982,1.209792,1.298591,26.305138,13.372863,4.945591,1,0,0,1,7,13.566921,0,0,5.682576,115.15047,32.370327,0,1.1659,29.010639,7.745464,23.862217,0,3.185575,32.897186,0,90.972672,0,5.243428,4.91137,23.862217,10.999887,18.01075,8.429003,2.756748,88.215919,7.745464,32.897186,38.330002,0.745743,175.53799,234.91621,1.901,6.68116,-97.618179,-501.39661,-18.35453,-9.02832,9.02832,-0.66289,44.736835,15.624483,-0.153536,26.600323,0.000634,-2.943945,0.20644,2.163861,0.05973,0.141097,26.753859,5.668111,-97.851746,-499.42725,-35.779579,-9.09799,9.09799,-0.81622,0.710073,1133.7074,2.543897,5.579131,-89.873291,-489.45886,-40.866692,-9.15349,9.15349,-0.85858,363.05942,214.21053,148.84888,292.37192,70.6875,221.7079,154.05858,65.361649,67.649307,0.590015,0.409985,0.8053,0.1947,0.610666,0.424334,188.6747,0.998217,0.011878,2.47067,1.661365,0.269265,175.5
mol965,O=C(Cc1ccccc1)c1ccc2CCc3cccc1c32,114,10,0.5,1,5,3.138777,8.487089,905,34,16,37,42.311214,1.143546,16,3,0.075,17,40,1,3,0.075,22,0,11.803071,11.394823,7.433722,7.229598,0,272.34698,21,0,0,20,0,0,0,0,1,0,0,24,14.23384,13.23384,10.3265,9.749149,0,0.496418,5.584962,116,1.422869,1.054556,-1.054556,0.15932,0.276601,36.502171,42.653858,0,8.458519,0,0,0,28.445324,122.54904,0,0,0,13.566921,0,0.946201,0.652566,0.053799,0.053799,0.347434,0,238.60892,164.56128,13.566921,13.566921,87.614548,0,1.055,-1.053,1.055,-1.053,0.159242,0.277303,0.946201,0.652566,0.053799,0.053799,0.347434,0,238.60892,164.56128,13.566921,13.566921,87.614548,0,0.159242,0.277303,14.583333,6.245675,2.8125,10.036193,4.210271,1.865888,2.012147,46.670689,18.449312,8.566289,1,0,0,0,19,13.566921,0,0,0,218.76167,8.458519,0,4.36371,0,5.687611,0,0,36.604515,56.605217,0,181.57777,0,0,8.58325,23.862217,0,0,12.7423,5.145929,233.03706,5.687611,0,17.07,0.679406,252.17583,400.8605,4.893,2.989115,-134.43414,-928.51843,36.08498,-8.66659,8.66659,-0.58879,72.576248,12.228279,0.911917,46.480011,0.022497,-2.309346,0.427954,5.484913,0.077761,7.932591,45.568096,2.408714,-134.60808,-921.78998,27.136539,-8.71197,8.71197,-0.68713,0.561431,3696.3892,3.684067,2.869216,-126.13776,-912.2536,28.58877,-8.7497,8.7497,-0.68716,520.14423,299.44901,220.69522,497.1857,22.958532,315.9187,232.39207,78.753769,83.526619,0.575704,0.424296,0.955861,0.044139,0.607368,0.446784,303.40839,0.95639,0.052231,3.700637,1.692284,0.845746,284.76562
mol3998,Clc1ccc(C=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c(Cl)c1,280,13,0.461538,0.857143,7,3.380418,9.345056,1917,51,12,41,73.605576,1.795258,13,4,0.090909,12,44,5,5,0.113636,27,0,16.044725,11.118802,9.000124,5.642735,0,414.24799,28,0,0,20,2,0,0,3,3,0,0,31,19.999271,13.007708,13.379918,7.932653,0,0.398935,5.954197,154,1.513802,2.151656,-2.151656,0.127337,0.166543,47.282879,53.698238,6.699551,8.619013,10.324173,25.899061,0,51.228157,108.18351,0,9.42104,3.875355,27.133842,7.767541,0.791743,0.576481,0.107674,0.208257,0.423519,0.100583,285.13239,207.60944,38.776737,74.999969,152.52292,36.223236,2.149,-2.151,2.149,-2.151,0.127501,0.166434,0.791743,0.576481,0.107674,0.208257,0.423519,0.100583,285.13239,207.60944,38.776737,74.999969,152.52292,36.223236,0.127501,0.166434,21.240376,8.625709,4,16.436729,6.607289,3.041842,3.878651,53.934307,19.607691,10.612411,4,0,0,2,17,36.554882,0,0,9.42104,237.40497,47.756683,13.566921,3.8609,21.012543,13.274315,47.724434,25.385227,6.37115,55.931343,0,135.74693,17.643185,81.054039,11.00975,47.724434,16.663008,46.39777,12.7423,15.001389,123.50229,30.9175,111.19447,82,0.853586,360.13235,485.30328,4.328,7.397618,-219.66214,-1569.4686,32.00238,-8.95826,8.95826,-1.04146,99.780632,25.720665,-0.813616,51.724026,0.012903,-7.795101,0.481354,4.666384,0.396242,17.175303,52.53764,6.792058,-218.35172,-1554.3291,-10.30952,-9.04129,9.04129,-1.08723,1.043145,7531.3188,4.263883,7.124961,-198.10745,-1534.6665,-2.7569,-8.84617,8.84617,-1.09899,618.13965,301.40259,316.73703,516.58923,101.55042,647.71417,681.30139,15.334453,33.587212,0.487596,0.512404,0.835716,0.164284,1.047844,1.10218,380.4938,1.188767,0.149177,3.763792,1.765614,1.453706,348.46875
mol2600,Clc1c(Cl)c(Cl)c2C(=O)c3cc(ccc3C(=O)c2c1Cl)C=O,182.5,10,0.5,1,5,2.946011,8.663653,909,46,12,26,42.853188,1.648199,4,1,0.035714,12,28,3,1,0.035714,13,0,13.569719,7.809401,7.438447,4.526709,1,374.00598,22,0,0,15,4,0,0,0,3,0,0,24,16.179279,9.17928,10.379116,6.207908,0,0.46637,5.584962,122,1.916775,1.332616,-1.332616,0.147089,0.221894,6.625619,35.292225,4.265386,35.421921,0,0,0,24.509808,130.58269,0,0,0,40.700764,0,0.853277,0.70582,0.146723,0.146723,0.29418,0,236.69765,195.79326,40.700764,40.700764,81.605148,0,1.331,-1.333,1.331,-1.333,0.147258,0.222056,0.853277,0.70582,0.146723,0.146723,0.29418,0,236.69765,195.79326,40.700764,40.700764,81.605148,0,0.147258,0.222056,16.84375,6.135866,2.512397,15.380011,5.577231,2.276145,3.898994,40.193172,8.926828,8.470843,3,0,0,0,17,40.700764,0,0,0,216.93343,16.917038,0,4.9933,0,11.375222,20.14522,0,87.514526,0,0,66.931976,0,156.59457,8.65365,71.586647,0,0,15.927875,14.002426,52.929554,11.375222,176.73979,51.209999,1.009203,277.39841,370.59549,5.286,1.778793,-192.0918,-1093.5972,-43.082031,-10.09996,10.09996,-1.93704,74.821533,6.764996,-0.495596,55.054325,0.084138,-5.175993,3.071396,4.485623,0.094946,5.361058,55.549923,1.3036,-188.908,-1080.9299,-49.646858,-10.46904,10.46904,-2.03558,0.283028,5279.9551,3.7573,1.972939,-172.81464,-1069.6968,-58.646671,-9.48857,9.48857,-1.81989,496.92514,163.48061,333.44452,427.34259,69.582535,217.59268,444.48157,169.96393,226.88887,0.328984,0.671016,0.859974,0.140026,0.437878,0.894464,292.38269,1.376604,0.01136,3.19144,1.693546,0.340147,271.6875
mol841,O=[N+]([O-])c1cccc(c1)c1ccc(cc1)C(=O)C,107.5,10,0.5,1,5,3.135222,8.017254,644,26,12,29,44.769844,1.543788,11,4,0.133333,12,30,2,4,0.133333,16,0,9.790761,8.118802,5.435614,4.642735,0,241.24599,18,0,0,14,0,0,0,1,3,0,0,19,13.120955,9.543606,8.575387,6.510003,0,0.521503,5.247928,90,1.831946,1.156063,-1.156063,0.235025,0.252889,39.514507,38.151123,0,8.458519,0,6.699551,0,23.164757,73.529427,0,0,0,47.497971,0,0.771334,0.608365,0.2004,0.228666,0.391635,0.028266,182.81833,144.19215,47.497971,54.197521,92.8237,6.699551,1.155,-1.155,1.155,-1.155,0.235498,0.252814,0.771334,0.608365,0.2004,0.228666,0.391635,0.028266,182.81833,144.19215,47.497971,54.197521,92.8237,6.699551,0.235498,0.252814,14.409972,6.43787,3.75,9.586792,4.169396,2.3805,2.220619,35.480724,14.239277,6.806524,1,0,0,0,13,13.566921,0,0,0,166.53006,49.089119,0,3.4644,0,12.773228,0,50.935009,27.047791,0,0,147.51663,0,36.082764,6.85369,30.947832,0,50.935009,3.185575,9.127897,141.14548,5.687611,33.326015,62.889999,0.759153,237.01585,317.78305,3.691,6.257023,-134.77846,-762.33344,15.25369,-9.87291,9.87291,-1.22198,55.562267,5.49065,-2.359562,39.751743,0.001836,-5.72887,0.894022,4.492548,0.18759,4.931469,42.111305,6.166534,-135.04048,-757.85132,29.51902,-9.7667,9.7667,-1.33198,1.404278,3411.1306,3.760271,6.181897,-124.36589,-744.55652,-0.94486,-9.95035,9.95035,-1.26542,459.84869,236.11365,223.73503,343.13736,116.71133,272.71127,258.41397,12.378623,14.297309,0.513459,0.486541,0.746196,0.253804,0.593046,0.561954,256.00903,1.074892,0.042352,3.544574,1.398008,0.729461,224.4375
mol2153,S(C)C(SC)C1=C(C#N)C(c2ccccc2)C(C(=O)OC)C1(O)c1ccccc1,164.5,10,0.5,1,5,2.996767,9.511117,1844,55,12,52,81.584129,1.568926,23,12,0.222222,12,54,2,12,0.222222,39,1,18.165968,14.005553,11.72549,6.598076,1,425.573,29,0,0,23,0,0,0,1,3,0,2,31,21.018297,15.896976,14.037789,8.907267,0,0.379662,5.954197,150,2.096993,2.122639,-2.122639,0.126911,0.178404,63.537827,82.621979,0,0,10.324173,14.708499,0,45.864559,122.54904,39.521236,17.742489,0,13.566921,10.271297,0.883837,0.593085,0.056662,0.116163,0.406915,0.059501,371.83713,249.51553,23.838217,48.870888,171.19247,25.032671,2.123,-2.122,2.123,-2.122,0.126707,0.178605,0.883837,0.593085,0.056662,0.116163,0.406915,0.059501,371.83713,249.51553,23.838217,48.870888,171.19247,25.032671,0.126707,0.178605,23.658689,10.543388,4.345271,19.8717,8.797636,3.608242,6.028413,65.122238,33.237762,12.096562,3,0,0,1,24,31.30941,0,0,0,335.74503,17.212255,13.566921,4.188584,25.385227,7.745464,36.00322,47.661102,10.781946,105.13737,4.410796,176.43184,0,64.439079,11.86038,34.862103,56.444584,4.410796,34.895958,0,176.43184,7.745464,163.20529,70.32,0.761453,420.70801,558.89612,4.07,2.962859,-208.85712,-1827.2662,-11.75576,-8.57562,8.57562,-0.71735,86.848412,15.686873,-1.202901,49.784409,0.209734,-7.974642,0.913441,6.609147,0.482344,13.64481,50.987312,2.903551,-212.25546,-1805.4689,-8.64252,-9.54022,9.54022,-0.64526,0.482761,5581.418,3.621473,3.653573,-194.8063,-1789.0995,-0.4372,-9.09737,9.09737,-0.96241,637.7149,356.74167,280.97324,596.10229,41.612617,757.36255,596.22522,75.768417,161.13733,0.559406,0.440594,0.934747,0.065253,1.187619,0.93494,443.50415,1.031458,0.276165,3.10307,2.087817,1.630707,412.59375
mol2370,S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccc(OC)cc1,173.2,14,0.5,1,7,3.522,8.96882,1583,40,17,41,73.417877,1.79068,16,7,0.159091,17,44,0,7,0.159091,27,0,14.448898,10.118802,8.472616,4.098076,0,356.40601,25,0,0,17,0,0,0,4,3,0,1,28,17.38854,11.568549,12.190203,5.765986,0,0.435133,5.807355,136,1.340568,2.077301,-2.077301,0.104665,0.171987,52.203854,68.173927,30.658073,11.190562,23.490797,0,0,75.737961,32.015522,18.842079,0,3.875355,0,12.775052,0.877977,0.435447,0.050615,0.122023,0.564553,0.071409,288.82199,143.24597,16.650408,40.141205,185.71721,23.490797,2.077,-2.079,2.077,-2.079,0.104478,0.171717,0.877977,0.435447,0.050615,0.122023,0.564553,0.071409,288.82199,143.24597,16.650408,40.141205,185.71721,23.490797,0.104478,0.171717,18.367348,7.935,3.704082,14.525844,6.20994,2.876083,3.608185,50.294689,26.243313,9.576412,3,0,0,2,13,18.842079,0,0,9.42104,214.82964,54.740257,13.566921,2.8834,47.385002,52.990814,0,0,3.185575,71.460815,0,129.01579,2.347128,47.949825,9.47395,0,82.487587,0.693079,21.262987,23.401724,123.50229,0,102.98727,81.43,0.80654,328.9632,441.89517,3.249,6.635949,-189.73695,-1302.6771,64.052147,-8.38735,8.38735,-0.74524,83.051933,25.31168,2.164513,46.90707,0.042363,-2.971025,-0.260296,6.335807,0.323856,4.715309,44.742554,6.118603,-191.71994,-1298.8356,1.59243,-8.74356,8.74356,-0.6017,0.539162,7221.4336,4.501313,7.050468,-172.27283,-1270.7437,38.15831,-8.74755,8.74755,-0.92708,597.87848,377.84787,220.03062,530.84418,67.034309,784.79004,457.44366,157.81725,327.34634,0.631981,0.368019,0.88788,0.11212,1.312625,0.765111,356.61847,1.117479,0.062699,4.58349,1.735858,1.147696,318.9375
mol3813,NNc1[nH0]c[nH0]c2[nH0]([nH0]cc21)C,256.5,6,0.5,1,3,2.297721,6.883866,179,17,9,20,31.419012,1.570951,8,3,0.142857,10,21,0,3,0.142857,11,0,6.520905,3.654701,3.419981,0.788675,1,164.172,12,0,0,6,0,0,0,6,0,0,0,13,8.552042,4.146265,5.825698,1.074915,0,0.681291,4.70044,62,2.074782,1.341753,-1.341753,0.121276,0.197422,36.034847,23.219841,62.549915,11.190562,0,0,0,0,0,0,9.42104,15.240507,10.389583,0,0.847482,0.20858,0.152518,0.152518,0.79142,0,142.4162,35.051128,25.630089,25.630089,132.99516,0,1.341,-1.341,1.341,-1.341,0.121551,0.197614,0.847482,0.20858,0.152518,0.152518,0.79142,0,142.4162,35.051128,25.630089,25.630089,132.99516,0,0.121551,0.197614,8.591716,3.395062,1.44,5.903787,2.243467,0.922473,1.103746,22.494345,12.045656,4.217992,4,0,0,2,4,20.786192,0,0,9.42104,81.198021,22.381124,21.480953,0.0081,32.774666,69.898865,0,0,0,0,0,38.288162,0,35.225109,4.43951,0,52.010635,0,0,57.279087,33.999886,0,32.897186,81.650002,0.811246,168.0463,202.37025,-1.48247,1.097858,-91.786476,-459.41254,133.71355,-9.22207,9.22207,-0.52604,24.041544,5.727448,-0.075096,16.532297,0.000048,-2.574728,0.046695,0.982966,0.511167,0.752089,16.607393,1.036366,-92.008728,-460.09763,87.896751,-9.49791,9.49791,-0.63421,0.109035,954.35657,2.411048,0.876385,-78.285362,-438.49725,98.657913,-9.1076,9.1076,-0.74819,342.27774,275.39417,66.883583,295.24722,47.030521,369.30356,89.690887,208.51057,279.61267,0.804593,0.195407,0.862595,0.137405,1.078959,0.262041,180.35699,1.099289,0.023008,2.517366,1.410217,0.381845,149.34375
mol2640,Oc1ccc2cc(N)ccc2c1,185,7,0.428571,0.75,4,2.439948,6.859551,186,16,10,21,30.490061,1.451908,9,2,0.090909,11,22,0,2,0.090909,11,0,6.488666,5.464102,3.73835,3.226068,0,159.188,12,0,0,10,0,0,0,1,1,0,0,13,8.552042,6.552042,5.75402,4.59932,0,0.681291,4.70044,62,1.968566,0.933184,-0.933184,0.232873,0.385576,6.699551,34.050835,17.238026,0,10.324173,0,0,53.436695,24.509808,0,0,0,0,14.418659,0.84601,0.574847,0.089737,0.15399,0.425153,0.064254,135.93492,92.365166,14.418659,24.742832,68.312584,10.324173,0.931,-0.932,0.931,-0.932,0.233083,0.386266,0.84601,0.574847,0.089737,0.15399,0.425153,0.064254,135.93492,92.365166,14.418659,24.742832,68.312584,10.324173,0.233083,0.386266,8.591716,3.395062,1.859504,5.957178,2.266028,1.204159,1.124928,25.503138,9.178863,4.798298,1,0,0,2,8,0,0,0,17.742489,99.268044,15.158071,13.566921,2.1276,58.282413,0,0,0,0,0,0,111.00504,0,8.000175,5.00252,0,25.385227,0,5.243428,7.902676,138.75629,0,0,46.25,0.710405,160.67775,224.08073,2.222,2.217536,-83.750969,-419.13138,-4.48746,-8.04927,8.04927,-0.26502,42.406796,4.997222,-1.202396,27.083265,0.000028,-1.770017,-0.178949,2.965008,0.03845,7.540221,28.285662,1.962285,-83.904556,-417.92679,-8.58213,-8.17493,8.17493,-0.39336,0.281768,1053.7314,2.572822,1.862075,-77.149025,-408.7681,-6.17433,-8.18992,8.18992,-0.41068,348.44452,203.06943,145.37509,288.43542,60.009098,189.05763,135.48959,57.694336,53.56805,0.582788,0.417212,0.82778,0.17222,0.542576,0.388841,185.98018,0.962588,0,2.582354,1.480303,0.000917,165.375
mol405,O=[N+]([O-])c1ccccc1CC#N,82,6,0.5,1,3,2.452169,6.872155,197,15,6,18,31.548876,1.752715,6,3,0.166667,6,18,1,3,0.166667,10,1,6.227432,4.516508,3.346819,2.534457,0,162.14799,12,0,0,8,0,0,0,2,2,0,0,12,8.974691,5.397341,5.753219,3.558078,0,0.650022,4.584962,54,2.461157,0.880416,-0.880416,0.312602,0.293409,22.994215,50.090397,0,0,0,6.699551,0,0,36.764713,0,17.742489,0,33.931049,0,0.758471,0.525722,0.201703,0.241529,0.474278,0.039826,127.59181,88.438248,33.931049,40.6306,79.784164,6.699551,0.88,-0.879,0.88,-0.879,0.3125,0.293515,0.758471,0.525722,0.201703,0.241529,0.474278,0.039826,127.59181,88.438248,33.931049,40.6306,79.784164,6.699551,0.3125,0.293515,10.083333,4.888889,2.777778,6.381556,2.94784,1.611556,1.56765,21.884758,8.475242,4.373965,1,0,0,0,8,17.742489,0,0,0,105.57855,40.6306,0,1.660854,0,7.085616,0,98.596107,3.185575,18.868406,0,70.572739,0,2.756748,4.24134,7.085616,31.059357,50.935009,19.787321,2.756748,89.441139,0,0,69.610001,0.800212,168.22241,202.63126,1.587,6.50145,-93.551491,-438.40463,54.655949,-10.63166,10.63166,-1.15453,29.670681,3.754679,-1.959844,18.590168,0.013475,-5.842535,0.744696,2.346222,0.816501,4.22144,20.550013,6.333195,-93.719147,-435.29465,66.792488,-10.48941,10.48941,-1.10266,1.413119,892.0921,2.345573,6.663422,-84.467873,-423.57281,48.78656,-10.75739,10.75739,-1.2363,332.80643,163.92288,168.88354,259.63098,73.17543,144.25214,148.44864,4.96066,4.196497,0.492547,0.507453,0.780126,0.219874,0.433442,0.446051,175.19395,1.053016,0.11993,1.933561,1.54249,0.669609,153.98438
mol955,[nH0]1c2[nH0]([nH0]c(c2c(C)cc1C)c1ccccc1)c1ccccc1,113.5,10,0.5,1,5,3.052578,8.790509,1086,38,21,40,52.196808,1.30492,17,4,0.093023,22,43,0,4,0.093023,21,0,13.192493,11.850853,7.716752,6.398717,0,299.37698,23,0,0,20,0,0,0,3,0,0,0,26,15.811191,13.819627,11.237184,8.937524,0,0.463579,5.70044,126,1.556292,1.286282,-1.286282,0.127759,0.18069,36.708946,53.618797,6.699551,11.190562,0,0,0,76.468605,98.03923,0,9.42104,5.682576,0,0,0.98092,0.636645,0.01908,0.01908,0.363355,0,292.14673,189.61145,5.682576,5.682576,108.21786,0,1.288,-1.285,1.288,-1.285,0.127329,0.180545,0.98092,0.636645,0.01908,0.01908,0.363355,0,292.14673,189.61145,5.682576,5.682576,108.21786,0,0.127329,0.180545,16.467455,7.086925,3.254438,10.931151,4.608065,2.083005,2.190063,49.83548,21.88452,9.324221,2,0,0,0,16,15.103616,0,0,0,239.33595,31.289217,0,4.70434,0,35.225109,0,0,5.942323,0,0,207.06238,0,66.652031,9.3775,0,35.225109,0,5.942323,12.987344,194.07503,0,66.652031,30.709999,0.687155,297.82932,435.67633,4.65753,2.21504,-147.96204,-1084.4707,149.90448,-8.49307,8.49307,-0.49482,69.087547,5.0814,-0.14913,51.674015,0.008281,-1.371527,0.98691,5.300251,0.13068,6.03669,51.823143,1.927806,-148.16449,-1080.78,107.71299,-8.53796,8.53796,-0.64048,0.491164,3963.6562,3.638637,1.905883,-135.13031,-1061.3051,111.05269,-8.49007,8.49007,-0.70476,555.50977,324.80341,230.70639,551.29608,4.213725,418.34677,296.4577,94.097,121.88906,0.584694,0.415306,0.992415,0.007585,0.753086,0.533668,329.22141,0.955093,0.050731,3.275568,2.533037,0.737773,313.45312
mol2512,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1cccc(OC)c1)C,178.5,13,0.461538,0.857143,7,3.427671,9.449406,2138,51,18,49,71.888229,1.467107,20,7,0.134615,18,52,3,8,0.153846,31,0,16.163691,14.005553,9.217539,7.059401,0,384.435,29,0,0,24,0,0,0,2,3,0,0,32,20.380104,16.38854,14.096556,10.010003,0,0.388286,6,154,1.499901,2.117974,-2.117974,0.126347,0.169197,40.002354,114.16996,0,0,10.324173,12.949531,0,92.2771,85.784325,0,0,0,19.249496,10.271297,0.862881,0.539135,0.076672,0.137119,0.460865,0.060447,332.23373,207.58221,29.520794,52.794498,177.44601,23.273705,2.119,-2.12,2.119,-2.12,0.126475,0.168868,0.862881,0.539135,0.076672,0.137119,0.460865,0.060447,332.23373,207.58221,29.520794,52.794498,177.44601,23.273705,0.126475,0.168868,22.203125,10.08,4.76896,15.183695,6.791518,3.177989,3.555873,60.181862,28.038139,11.260851,3,0,0,1,17,19.249496,0,0,0,274.99438,59.16853,13.566921,5.4352,14.124202,8.015532,23.862217,25.385227,3.185575,55.354973,0,234.60483,0,46.839687,11.53418,23.862217,27.785418,28.509541,11.614578,13.513671,229.36139,8.015532,68.709885,62.130001,0.720844,385.02823,533.31219,4.517,4.765568,-204.69182,-1593.1093,20.48064,-8.70332,8.70332,-0.857,127.57661,14.981483,-0.377856,73.024063,0.220009,-5.708936,2.344167,6.574549,0.306047,30.432339,73.401924,5.095152,-205.09671,-1582.1753,-4.44296,-8.54554,8.54554,-0.86458,0.660943,7758.4746,4.492383,4.338984,-188.85907,-1561.6897,-8.81615,-8.7196,8.7196,-0.8751,659.16479,409.55124,249.61357,587.73059,71.434219,867.83905,529.18079,159.93765,338.65829,0.621318,0.378682,0.891629,0.108371,1.316574,0.802805,404.03555,1.019299,0.047065,4.410265,2.280451,0.956781,377.15625
mol884,S=C(N)NCc1ccccc1.O=C(O)C1CCC(OC1(C)C)(C)C(O)(CC)CC,109.5,8,0.5,1,4,2.764668,8.506791,723,44,6,65,97.229111,1.495832,36,15,0.230769,6,65,2,15,0.230769,57,0,19.012655,14.999636,10.538897,7.97471,0,424.60599,29,0,0,22,0,0,0,2,4,0,1,29,22.294682,15.880469,13.404632,8.979876,0,0.362051,5.857981,142,0,2.604835,-2.604835,0.101908,0.148091,124.09236,21.326929,57.24155,0,20.648346,14.708499,0,106.42345,98.769875,0,0,0,13.703812,24.689957,0.846865,0.505782,0.07972,0.153135,0.494218,0.073415,407.85416,243.5871,38.393768,73.75061,238.01768,35.356846,2.605,-2.603,2.605,-2.603,0.101727,0.14829,0.846865,0.505782,0.07972,0.153135,0.494218,0.073415,407.85416,243.5871,38.393768,73.75061,238.01768,35.356846,0.101727,0.14829,27.034483,11.571428,7.5712,24.646076,10.512897,6.861205,8.934541,71.032547,43.369453,11.943206,5,0,0,5,20,33.888268,0,0,23.425066,314.03528,27.875124,40.700764,3.6442,76.293167,8.029985,34.862103,25.385227,7.596371,0,0,88.215919,75.473625,230.26169,11.97337,34.862103,25.385227,47.806774,3.185575,32.897186,182.12912,8.029985,211.8221,136.89999,0.714664,481.60477,594.13336,4.23,5.046286,-225.66811,-1970.6348,-173.05612,-8.32169,8.32169,0.2883,82.270645,18.349115,-3.283997,42.301205,0.067448,2.828912,1.135465,9.149068,1.650819,11.268341,45.585201,4.912325,-227.8577,-1944.1895,-113.09247,-8.82124,8.82124,0.05413,0.466442,9616.1475,4.75891,4.63821,-210.2299,-1936.9397,-159.28087,-8.61071,8.61071,-0.59211,709.67896,488.32065,221.35829,616.91528,92.763641,1272.0753,576.19562,266.96237,695.8797,0.688087,0.311913,0.869288,0.130712,1.792466,0.81191,498.85388,0.965905,0.094183,4.463855,1.772998,1.369923,439.59375
mol3818,OC1CCC2(C)C(CCC3C4CCC(O)(C#C)C4(C)CCC32)C1,257,11,0.454545,0.833333,6,3.061572,8.769294,1034,51,0,55,63.736118,1.158839,32,5,0.086207,0,58,0,6,0.103448,57,1,14.72249,13.828063,9.721571,9.239765,0,316.48499,23,0,0,21,0,0,0,0,2,0,0,26,16.457819,14.457819,10.839101,9.76175,0,0.463579,5.70044,138,1.629993,1.567074,-1.567074,0.134905,0.250005,119.43081,9.170315,4.265386,0,20.648346,0,0,78.311821,53.303848,25.854858,0,0,0,15.535081,0.889185,0.529846,0.047578,0.110815,0.470154,0.063238,290.33704,173.00562,15.535081,36.183426,153.51485,20.648346,1.57,-1.567,1.57,-1.567,0.134395,0.25016,0.889185,0.529846,0.047578,0.110815,0.470154,0.063238,290.33704,173.00562,15.535081,36.183426,153.51485,20.648346,0.134395,0.25016,16.467455,5.24716,2.08284,15.51279,4.928991,1.952359,3.324453,59.901375,34.982624,9.143911,2,0,0,2,21,0,0,0,0,263.60297,0,27.133842,3.754308,50.770454,0,6.468649,17.030573,49.131367,0,0,0,169.81564,66.652031,9.15166,0,50.770454,17.643185,23.499224,0,169.81564,31.488184,66.652031,40.459999,0.664095,326.52048,476.56552,4.606,2.412803,-163.52881,-1413.1987,-91.677917,-10.29616,10.29616,1.65423,91.440331,15.750821,-1.057581,44.311218,0,-2.807306,0.606119,10.399513,0.118464,20.372662,45.368801,2.484029,-163.99428,-1392.9038,-34.01812,-10.58814,10.58814,1.56046,0.488444,4337.7271,3.702155,2.486722,-154.78328,-1392.882,-79.695862,-10.56855,10.56855,1.58672,542.08783,394.4314,147.65643,465.90036,76.187469,619.25726,231.37764,246.77495,387.87964,0.727615,0.272385,0.859455,0.140545,1.142356,0.426827,354.37256,0.937733,0.128965,3.285306,1.588852,1.179807,337.5
mol2540,Clc1ccc(C=C2N=C(OC2=O)c2ccccc2)c(Cl)c1,179.5,12,0.5,1,6,3.301806,8.471266,980,30,12,30,50.677391,1.689246,9,2,0.0625,12,32,3,3,0.09375,17,0,12.22765,8.696153,6.919547,4.726068,0,318.159,21,0,0,16,2,0,0,1,2,0,0,23,14.819627,10.405413,10.13103,6.765986,0,0.482506,5.523562,110,1.521916,1.323841,-1.323841,0.240673,0.19419,11.248033,38.388474,6.699551,12.949531,0,0,14.708499,38.973251,132.69331,0,0,5.682576,16.070677,0,0.868566,0.697225,0.078414,0.131434,0.302775,0.05302,240.95216,193.41982,21.753254,36.461754,83.994087,14.708499,1.324,-1.324,1.324,-1.324,0.240937,0.194109,0.868566,0.697225,0.078414,0.131434,0.302775,0.05302,240.95216,193.41982,21.753254,36.461754,83.994087,14.708499,0.240937,0.194109,15.879017,7.050781,3.854848,12.599468,5.52517,2.991885,3.314962,41.225136,14.872863,8.338023,2,0,0,0,15,19.249496,0,0,0,214.89691,36.861336,0,4.3905,0,12.560065,34.862103,0,6.37115,19.542276,0,148.14668,17.643185,78.297287,8.419,34.862103,16.78553,0,9.127897,7.001213,141.14548,30.203249,78.297287,38.66,0.848499,277.41391,374.96674,5.165,2.939061,-163.26912,-953.75293,23.5084,-9.50378,9.50378,-1.23231,57.663025,13.590623,0.170747,35.217598,0.001833,-1.899296,-0.101079,2.837163,0.071729,6.11689,35.046852,3.399329,-161.80998,-947.61041,-5.80514,-9.41581,9.41581,-1.26803,0.553311,5487.2983,4.152955,2.27184,-148.10094,-932.90814,4.81917,-9.46368,9.46368,-1.28017,531.78851,222.50876,309.27975,472.42715,59.361385,294.60159,409.48639,86.770996,114.8848,0.418416,0.581584,0.888374,0.111626,0.553983,0.770017,302.90021,1.149626,0.053828,4.104989,1.173561,0.952396,276.75
mol1930,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N1CC(C=C1c1ccccc1)c1ccccc1,156,10,0.6,1.5,4,2.913665,8.789282,951,47,18,51,88.476059,1.734825,18,6,0.113208,18,53,4,6,0.113208,31,0,17.028355,12.29001,9.638425,7.045,0,450.40698,33,0,0,22,0,0,0,4,7,0,0,35,23.957455,14.518297,15.773765,9.824064,0,0.344202,6.129283,166,0,2.8807,-2.8807,0.108893,0.121289,32.688034,92.04393,8.619013,0,18.782692,6.699551,13.399102,4.417079,134.80394,0,0,0,101.93004,7.767541,0.647207,0.591044,0.260471,0.352793,0.408956,0.092322,272.57199,248.91859,109.69758,148.57892,172.23232,38.881344,2.881,-2.878,2.881,-2.878,0.10899,0.121265,0.647207,0.591044,0.260471,0.352793,0.408956,0.092322,272.57199,248.91859,109.69758,148.57892,172.23232,38.881344,0.10899,0.121265,27.585306,13.347222,7.739855,19.317036,9.234147,5.307651,5.405344,60.736275,24.105726,11.612499,1,0,0,2,20,0,0,0,5.682576,244.51965,137.04987,13.566921,4.5313,43.395977,21.256849,0,171.2446,6.37115,0,4.410796,232.11815,0,13.513671,11.96747,21.256849,25.385227,170.81578,16.025373,11.02699,229.36139,18.439579,0,169.72,0.82319,421.15091,547.14813,5.364,0.956461,-265.53671,-2094.084,77.225098,-8.64392,8.64392,-2.43126,92.200424,26.219683,-17.727793,44.826393,0.100476,-8.428782,1.645829,6.901099,2.417081,12.506944,62.554188,1.755751,-266.15067,-2051.5515,102.63454,-8.91235,8.91235,-2.59647,0.305009,9799.709,4.664488,1.088062,-241.9072,-2049.9495,24.846411,-8.69135,8.69135,-2.44194,649.68805,312.55392,337.13416,418.31442,231.37366,900.4679,970.27203,24.580208,69.804176,0.481083,0.518917,0.64387,0.35613,1.386,1.493443,455.19232,1.140632,0.113367,4.266562,1.550798,1.436552,394.875
mol3482,Brc1ccc(cc1)C(=O)C=1NC=2OC=3c4ccccc4OC(=O)C=3C(C=2C=1O)c1ccc(Br)cc1,230,14,0.428571,0.75,8,3.52594,10.005251,3370,67,18,49,79.82621,1.629106,14,4,0.074074,18,54,5,4,0.074074,31,0,20.960896,14.505553,12.195637,8.33611,0,592.21899,35,0,2,27,0,0,0,1,5,0,0,40,24.266855,17.145535,16.918724,11.582483,0,0.348158,6.321928,200,1.287515,2.557132,-2.557132,0.116619,0.141074,15.395421,70.310211,8.458519,36.726616,10.324173,14.708499,0,75.737961,160.77913,0,0,0,32.141354,7.904431,0.849525,0.639472,0.092594,0.150475,0.360528,0.057881,367.40784,276.56287,40.045784,65.078461,155.92343,25.032671,2.443,-2.442,2.443,-2.442,0.121981,0.146601,0.829967,0.639472,0.092594,0.170033,0.360528,0.077439,358.94934,276.56287,40.045784,73.53698,155.92343,33.491192,0.121981,0.146601,25.2875,10.285,4.599815,20.152843,8.138756,3.621306,4.686259,68.065102,24.952898,13.514194,4,0,0,1,23,32.816418,0,0,0,301.40683,66.499619,13.566921,6.44139,10.999887,18.247675,34.862103,29.367195,33.418941,28.400108,4.410796,223.07185,0,97.151619,13.72183,58.724319,27.785418,29.367195,30.825527,11.353637,211.71822,18.247675,91.908188,72.830002,0.948023,432.4863,625.75183,6.836,6.79332,-267.77133,-2138.4692,10.89151,-9.06585,9.06585,-1.32096,136.50545,57.296249,-0.084843,68.434158,0.065471,-6.757349,0.096247,6.611035,0.608571,4.002283,68.519005,6.419527,-267.72742,-2118.4443,-56.99078,-8.98658,8.98658,-1.35055,0.801719,17276.68,5.396593,6.570165,-249.97758,-2107.1558,-41.954189,-9.13196,9.13196,-1.29023,759.58899,323.45938,436.12958,643.63464,115.95435,790.2113,1065.0284,112.6702,274.81717,0.425835,0.574165,0.847346,0.152654,1.040314,1.402112,478.13608,1.314175,0.120732,3.786742,2.699506,1.315761,451.40625
mol3478,[Cl+3]([O-])([O-])([O-])O.[nH0]1c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1,229.5,13,0.923077,12,1,3.447822,8.483784,1092,30,16,45,75.712143,1.682492,19,6,0.130435,17,46,1,7,0.152174,28,0,15.128482,11.428204,8.931155,5.470085,0,374.82401,26,0,0,19,1,0,0,2,4,0,0,27,19.15649,13.372033,12.220346,7.915816,0,0.401762,5.754888,128,0,1.39273,-1.39273,0.095803,0.201209,34.500408,64.583733,25.064924,0,0,0,0,158.54218,85.784325,0,10.394532,5.682576,0,0,0.985223,0.67716,0.014777,0.014777,0.32284,0,378.87009,260.40363,5.682576,5.682576,124.14906,0,1.388,-1.395,1.388,-1.395,0.095821,0.200717,0.985223,0.67716,0.014777,0.014777,0.32284,0,378.87009,260.40363,5.682576,5.682576,124.14906,0,0.095821,0.200717,22.29081,10.518627,8.710059,17.586172,8.214686,6.752937,5.556342,53.697067,28.624933,10.07887,5,0,1,1,17,54.264317,0,14.74075,0,276.65869,20.098654,16.193913,3.5578,26.874277,16.78553,75.5457,0,5.942323,65.794373,0,181.14894,35.286369,2.756748,9.57183,75.5457,40.535492,3.124314,5.942323,7.473849,176.43184,35.286369,65.794373,87.57,0.781865,384.55267,479.39713,5.643,3.047824,-205.73448,-1393.2007,327.35336,-8.038,8.038,-4.11658,75.016693,12.197666,-0.997604,50.854565,0.035067,-1.584748,1.257296,4.843777,1.042255,5.828323,51.852169,2.196067,-205.30083,-1361.3456,373.72791,-8.202931,8.202931,-2.64837,0.297494,8483.2598,4.757378,6.527009,-188.72015,-1386.9624,61.44154,-8.02952,8.02952,-5.80864,636.43073,336.65848,297.15445,629.43127,6.999466,467.28198,414.53043,39.504051,52.751541,0.528979,0.466908,0.989002,0.010998,0.734223,0.651336,400.06555,1.092831,0.088887,4.861106,1.513625,1.449287,342.98438
mol756,[O-][N+](=Nc1ccccc1)c1ccc(N=Nc2ccccc2)c(C)c1,103,15,0.466667,0.875,8,3.646606,8.83196,1572,33,18,40,60.1665,1.504163,16,5,0.119048,18,42,2,7,0.166667,22,0,13.202656,11.005553,7.536402,6.059401,0,316.36398,24,0,0,19,0,0,0,4,1,0,0,26,16.777811,13.07914,11.720346,8.67667,0,0.437396,5.70044,120,1.375985,1.372573,-1.372573,0.172747,0.14245,44.005516,68.849121,0,0,6.699551,0,0,57.720928,100.60304,18.842079,26.386564,0,0,0,0.979265,0.629986,0,0.020735,0.370014,0.020735,316.40726,203.55261,0,6.699551,119.55419,6.699551,1.373,-1.374,1.373,-1.374,0.172615,0.142649,0.979265,0.629986,0,0.020735,0.370014,0.020735,316.40726,203.55261,0,6.699551,119.55419,6.699551,0.172615,0.142649,18.781065,9.629758,5.761905,12.389385,6.2263,3.671838,3.214168,49.310688,20.429312,9.455002,4,0,0,0,15,45.228642,0,0,0,237.12743,29.362017,0,6.33612,0,3.924064,0,26.836138,3.185575,49.989021,0,229.36139,0,44.353004,9.36144,3.924064,49.989021,26.836138,3.185575,11.02699,229.36139,0,33.326015,65.830002,0.719445,323.10681,439.73352,5.616,3.660852,-164.55276,-1103.5944,184.86496,-9.38607,9.38607,-0.97293,69.985481,3.37592,-3.131775,52.248127,0.031377,-0.96931,0.532978,5.203654,0.684856,8.593425,55.379898,3.952889,-164.81038,-1102.5598,153.29633,-9.17926,9.17926,-1.11436,0.873887,7485.1782,4.864157,4.400147,-148.95273,-1080.9253,150.53905,-9.26731,9.26731,-1.17225,609.4762,359.74911,249.72708,600.28656,9.189646,493.93552,343.125,110.02203,150.81052,0.590259,0.409741,0.984922,0.015078,0.810426,0.562983,353.98315,1.034345,0.052245,5.032838,1.299725,1.150361,305.85938
mol735,O=[N+]([O-])c1cccc(c1)C=Cc1ccccc1,102,10,0.5,1,5,3.14778,7.842854,582,21,12,28,41.249222,1.473187,11,3,0.103448,12,29,2,4,0.137931,15,0,9.114563,7.850853,5.23149,4.642735,0,225.24699,17,0,0,14,0,0,0,1,2,0,0,18,12.087576,9.510225,8.25402,6.765986,0,0.542349,5.169925,82,1.684886,1.070419,-1.070419,0.253813,0.241335,24.509808,50.947281,0,0,0,6.699551,0,4.417079,110.29414,0,0,0,33.931049,0,0.823957,0.644034,0.147016,0.176043,0.355966,0.029028,190.1683,148.64226,33.931049,40.6306,82.156639,6.699551,1.071,-1.071,1.071,-1.071,0.253968,0.240896,0.823957,0.644034,0.147016,0.176043,0.355966,0.029028,190.1683,148.64226,33.931049,40.6306,82.156639,6.699551,0.253968,0.240896,13.432098,6.805293,4.301783,8.773261,4.313308,2.661411,2.225987,34.678722,13.281277,6.694539,0,0,0,0,14,0,0,0,0,182.33855,40.6306,0,3.7652,0,7.085616,0,50.935009,6.37115,0,0,158.78867,35.286369,2.756748,6.84664,7.085616,0,50.935009,6.37115,2.756748,158.78867,35.286369,0,45.82,0.72496,230.7989,310.70251,4.482,5.708096,-120.86652,-668.31146,64.51181,-8.97364,8.97364,-1.14978,52.055092,6.259378,-1.696532,40.787056,0.00014,-3.964518,1.150839,3.699688,0.869567,0.157992,42.483589,5.908226,-121.04917,-664.01624,80.181602,-8.89775,8.89775,-1.26319,1.160746,3426.1858,3.900102,5.566762,-111.60619,-653.97394,52.627441,-9.07856,9.07856,-1.21745,453.38101,217.30257,236.07843,368.27585,85.105164,232.73105,252.84,18.775864,20.10895,0.479294,0.520706,0.812288,0.187712,0.513323,0.557677,252.74187,0.986911,0.000013,3.673215,1.542448,0.013239,228.23438
mol2051,BrC(c1ccccc1)C(Br)C1CCC(C)(C(=O)O)C1(C)C,161,10,0.5,1,5,3.073643,8.503692,879,39,6,43,61.73502,1.435698,22,8,0.181818,6,44,1,8,0.181818,37,0,15.8164,11.033015,9.11202,6.416502,1,418.16901,21,0,2,17,0,0,0,0,2,0,0,22,15.836499,11.836499,9.71505,7.405649,0,0.468276,5.459432,112,2.106563,1.386305,-1.386305,0.191925,0.238651,68.246178,21.326929,0,0,10.324173,14.708499,0,38.358845,186.01958,0,0,0,13.566921,7.767541,0.871316,0.681932,0.05921,0.128684,0.318068,0.069474,313.95151,245.71288,21.334461,46.367134,114.60578,25.032671,1.391,-1.387,1.391,-1.387,0.191229,0.238645,0.871316,0.681932,0.05921,0.128684,0.318068,0.069474,313.95151,245.71288,21.334461,46.367134,114.60578,25.032671,0.191229,0.238645,17.355371,6.245675,2.933454,18.611233,6.721599,3.165614,5.957012,52.293446,27.588554,9.265406,2,0,0,2,18,0,0,0,0,295.056,14.708499,27.133842,5.5087,0,7.745464,28.142542,25.385227,7.596371,0,0,88.215919,42.017136,191.88623,9.31838,23.862217,0,29.796022,11.746226,0,125.95274,7.745464,191.88623,37.299999,0.926442,360.31866,451.37097,5.664,5.961315,-165.99448,-1201.54,-77.249557,-9.95444,9.95444,-0.26078,80.663551,17.020086,0.346273,42.969784,0.008198,-3.455787,1.495446,9.250992,0.261859,9.919045,42.623508,5.926783,-165.84741,-1185.7812,-40.468441,-9.85039,9.85039,-0.4828,0.872771,4705.7451,3.354581,5.953269,-158.24161,-1190.813,-85.218193,-10.07684,10.07684,-0.79819,526.17584,243.20523,282.97061,456.93066,69.245171,338.29846,392.48022,39.765385,54.181767,0.462213,0.537787,0.868399,0.131601,0.642938,0.745911,346.81595,1.257888,0.226173,2.819892,1.593274,1.341075,332.4375
mol1021,O=C(Nc1ccc(cc1)CCCC)c1ccc(cc1)CC,116.5,15,0.466667,0.875,8,3.568193,8.432729,1116,28,12,44,55.462444,1.26051,23,9,0.2,12,45,1,9,0.2,32,0,12.855477,11.947229,7.718179,7.014055,0,281.39899,21,0,0,19,0,0,0,1,1,0,0,22,15.07914,13.372033,10.223877,8.83003,0,0.468276,5.459432,100,1.644382,1.377255,-1.377255,0.186109,0.233903,68.623497,34.123089,0,8.619013,0,12.949531,0,79.540634,95.216286,0,0,0,13.566921,0.136891,0.914785,0.602542,0.043814,0.085215,0.397458,0.041402,286.12253,188.46072,13.703812,26.653343,124.31512,12.949531,1.376,-1.378,1.376,-1.378,0.186047,0.233672,0.914785,0.602542,0.043814,0.085215,0.397458,0.041402,286.12253,188.46072,13.703812,26.653343,124.31512,12.949531,0.186047,0.233672,17.355371,9.209184,5.605537,13.012812,6.797401,4.087771,4.212061,50.678238,26.761761,8.898361,1,0,0,1,17,13.566921,0,0,5.682576,255.14445,19.649082,0,4.84384,0,23.269535,0,0,33.418941,37.736813,0,141.14548,37.736813,69.408775,8.88272,23.862217,0,0,9.556725,20.767498,216.61909,5.258784,66.652031,29.1,0.650913,312.77585,432.314,5.289,3.610941,-142.11421,-963.57697,-20.0516,-8.52279,8.52279,-0.28008,50.146889,6.716168,-1.335955,43.376713,0.030832,-0.427123,0.871752,4.147194,1.429801,-4.995771,44.712669,3.411139,-142.43353,-954.13635,-13.00126,-8.64932,8.64932,-0.38215,0.480644,6638.8721,4.857199,3.380788,-132.78925,-947.26849,-21.73546,-8.52326,8.52326,-0.3787,601.57721,390.59122,210.98602,567.8042,33.773014,537.45349,290.73874,179.60519,246.71478,0.649279,0.350721,0.943859,0.056141,0.893407,0.483294,350.30933,0.894128,0.018792,5.402949,1.400164,0.740648,314.71875
mol351,[S+2]([O-])([O-])(OCC(O[S+2]([O-])([O-])C)C1OC(=O)C(OC)=C1OC)C,78,9,0.444444,0.8,5,3.013784,8.669868,1022,30,0,38,66.982681,1.762702,16,12,0.315789,0,38,2,12,0.315789,36,0,13.89378,7.361807,9.372819,1.530257,1,360.35999,22,0,0,10,0,0,0,0,10,0,2,22,17.129393,7.593858,9.981494,1.741582,0,0.439497,5.459432,110,2.893973,2.726734,-2.726734,0.117317,0.127184,77.742767,57.788197,38.955765,49.905998,0,0,14.708499,0,0,0,0,64.033043,25.960871,5.007512,0.671628,0.284348,0.284348,0.328372,0.715652,0.044024,224.39273,95.001427,95.001427,109.70993,239.10123,14.708499,2.727,-2.728,2.727,-2.728,0.117345,0.127199,0.671628,0.284348,0.284348,0.328372,0.715652,0.044024,224.39273,95.001427,95.001427,109.70993,239.10123,14.708499,0.117345,0.127199,20.045454,7.713499,6.204082,21.31214,8.225431,6.630128,7.968252,42.088688,40.981312,7.288393,7,0,0,0,7,87.490158,0,0,0,173.0614,62.162373,0,-1.2628,0,104.08884,104.0563,20.926258,0,144.63693,0,0,0,0,7.14366,170.29608,0,0,23.424154,0,0,28.671722,151.31638,131.5,0.974611,334.10266,369.74744,-1.22952,5.431678,-220.80847,-1455.0933,-350.02649,-9.24248,9.24248,-0.96071,26.578815,19.12126,-9.901839,4.771001,0.002807,-21.17238,0.541267,1.003349,0.867401,1.139133,14.67284,5.982011,-224.2318,-1430.8988,-66.080719,-9.43671,9.43671,-2.231,2.056583,4331.895,3.467135,5.461382,-205.50835,-1415.193,-357.58603,-9.33436,9.33436,-0.34304,552.59387,385.7117,166.88216,371.65152,180.94234,1051.8358,455.25452,218.82954,596.5813,0.698002,0.301998,0.672558,0.327442,1.903452,0.82385,335.85016,1.32227,0.192653,2.963507,2.082254,1.30075,272.53125
mol575,O=C(c1cccc(C)c1)c1ccc(OC)c(OC)c1,92.5,10,0.5,1,5,3.10466,8.197276,720,29,12,35,46.77002,1.336286,16,7,0.194444,12,36,1,7,0.194444,23,0,11.266197,10.041451,5.98827,4.559401,0,256.30099,19,0,0,16,0,0,0,0,3,0,0,20,13.828063,11.413849,9.151397,6.343337,0,0.502334,5.321928,94,1.914162,1.380436,-1.380436,0.139976,0.250168,67.208549,55.45002,16.917038,8.458519,0,0,0,69.97583,36.764713,0,0,0,13.566921,5.007512,0.932049,0.458443,0.067951,0.067951,0.541557,0,254.77467,125.31498,18.574432,18.574432,148.03413,0,1.382,-1.38,1.382,-1.38,0.139653,0.25,0.932049,0.458443,0.067951,0.067951,0.541557,0,254.77467,125.31498,18.574432,18.574432,148.03413,0,0.139653,0.25,15.39,7.135802,3.761633,11.162408,5.074903,2.634306,2.981481,41.234688,22.281313,7.529668,1,0,0,0,13,13.566921,0,0,0,218.01039,30.38307,0,3.24322,21.999775,5.687611,0,0,33.418941,70.767738,0,123.50229,0,43.81287,7.41575,23.862217,21.999775,0,20.043581,0,123.50229,5.687611,104.09375,35.529999,0.704003,273.34912,364.06213,3.45474,4.658997,-140.0097,-879.51257,-58.82835,-9.11836,9.11836,-0.4357,78.65966,13.30065,2.539193,47.906281,0.060138,-5.961529,1.636796,3.524187,0.097061,12.231614,45.367085,4.156615,-140.38354,-872.40131,-63.016232,-9.05601,9.05601,-0.51047,0.931895,3297.4189,3.586839,4.23651,-131.04816,-864.52936,-62.453709,-9.20915,9.20915,-0.48537,513.29932,350.46057,162.83876,475.58575,37.713573,484.33649,224.71748,187.62181,259.61902,0.682761,0.317239,0.926527,0.073473,0.943575,0.43779,292.7392,0.967402,0.068674,3.597763,1.736132,0.942817,264.9375
mol2623,[nH0]1c(ccc2ccccc12)C=Cc1ccc(N(C)C)cc1,184,13,0.461538,0.857143,7,3.476777,8.434846,1076,30,16,39,48.361412,1.240036,18,5,0.121951,17,41,1,6,0.146341,23,0,12.322631,11.428204,7.035332,5.470085,0,274.367,21,0,0,19,0,0,0,2,0,0,0,23,14.656489,13.372033,10.220346,7.915816,0,0.482506,5.523562,108,1.3674,1.145084,-1.145084,0.062563,0.244724,34.500408,64.583733,0,0,0,0,0,109.96043,85.784325,0,0,5.682576,0,0,0.98109,0.670282,0.01891,0.01891,0.329718,0,294.82892,201.42734,5.682576,5.682576,99.084145,0,1.141,-1.146,1.141,-1.146,0.063103,0.244328,0.98109,0.670282,0.01891,0.01891,0.329718,0,294.82892,201.42734,5.682576,5.682576,99.084145,0,0.063103,0.244328,15.879017,7.513007,4.260355,10.927877,5.064593,2.826433,2.635488,47.642273,22.977726,8.767849,1,0,0,0,16,5.682576,0,0,0,261.91794,20.098654,0,4.4712,3.124314,16.78553,0,0,5.942323,65.794373,0,181.14894,35.286369,2.756748,9.144,0,16.78553,3.124314,5.942323,7.473849,176.43184,35.286369,65.794373,16.129999,0.658739,300.51147,416.50339,4.588,2.324903,-134.08983,-891.15924,104.31779,-7.92072,7.92072,-0.55338,77.297874,11.640072,-0.576099,54.039249,0.031395,-1.317738,1.216788,4.84267,0.105875,5.527704,54.615349,1.953124,-134.25661,-887.80157,96.469772,-8.11726,8.11726,-0.59182,0.258237,6083.5962,4.708844,1.815245,-123.65311,-876.27496,84.520607,-8.18904,8.18904,-0.83753,564.18573,315.79056,242.94289,554.92468,9.261046,360.31705,278.41257,72.847672,81.90448,0.559728,0.430608,0.983585,0.016415,0.63865,0.493477,323.33478,0.904522,0.004915,4.964636,1.545278,0.348066,303.32812
mol1869,O=C(Nc1ccccc1)C,154,6,0.5,1,3,2.424536,6.295837,126,9,6,19,28.181297,1.483226,9,3,0.157895,6,19,1,3,0.157895,12,0,5.795,4.886751,3.114808,2.410684,0,135.166,10,0,0,8,0,0,0,1,1,0,0,10,7.397341,5.690235,4.787694,3.393847,0,0.721928,4.321928,44,2.171221,0.857434,-0.857434,0.259069,0.38063,38.243385,21.326929,0,8.619013,12.949531,0,0,24.509808,36.764713,0,0,0,13.566921,0.136891,0.829274,0.48027,0.087779,0.170727,0.51973,0.082948,129.46385,74.978333,13.703812,26.653343,81.138863,12.949531,0.858,-0.857,0.858,-0.857,0.258741,0.380397,0.829274,0.48027,0.087779,0.170727,0.51973,0.082948,129.46385,74.978333,13.703812,26.653343,81.138863,12.949531,0.258741,0.380397,8.1,4,3.111111,5.595195,2.633752,1.968663,1.473636,21.983137,11.456863,4.096952,1,0,0,1,6,13.566921,0,0,5.682576,108.45092,19.649082,0,1.645,0,23.269535,23.862217,0,0,0,0,88.215919,0,36.082764,4.07457,23.862217,0,0,0,20.767498,88.215919,5.258784,33.326015,29.1,0.692469,156.11719,195.19424,1.197,3.336469,-72.650162,-334.31143,-15.11749,-8.76821,8.76821,0.32297,23.338726,3.292182,-2.792897,16.635574,0.000007,-2.229725,0.308947,1.395912,0.069705,1.706103,19.428471,2.984554,-72.81987,-332.65973,-13.24866,-8.69421,8.69421,0.18744,0.497639,781.18286,2.404045,3.170497,-66.884315,-324.84174,-19.323629,-8.72422,8.72422,0.17158,330.16525,214.10216,116.0631,288.06927,42.095989,183.69966,99.46608,98.039062,84.233574,0.64847,0.35153,0.8725,0.1275,0.556387,0.301261,167.90164,0.931376,0.012707,2.571656,1.28205,0.289895,145.125
mol76,O=C(C=C1Cc2ccccc21)c1ccccc1,50.099998,10,0.5,1,5,3.078125,7.848321,554,22,12,29,33.8619,1.167652,12,2,0.064516,12,31,2,3,0.096774,17,0,9.388858,8.98061,5.726615,5.522491,0,220.271,17,0,0,16,0,0,0,0,1,0,0,19,11.664926,10.664926,8.343337,7.765986,0,0.561505,5.247928,90,1.474779,0.904451,-0.904451,0.206031,0.31762,10.739311,42.653858,0,8.458519,0,0,0,27.581837,110.29414,0,0,0,13.566921,0,0.936394,0.710018,0.063606,0.063606,0.289982,0,199.72766,151.44289,13.566921,13.566921,61.851692,0,0.904,-0.904,0.904,-0.904,0.205752,0.317478,0.936394,0.710018,0.063606,0.063606,0.289982,0,199.72766,151.44289,13.566921,13.566921,61.851692,0,0.205752,0.317478,12.055402,5.325444,2.56,7.94099,3.406234,1.599139,1.59111,36.963516,14.076484,6.915006,1,0,0,0,15,13.566921,0,0,0,182.7276,8.458519,0,3.50897,0,5.687611,0,0,33.418941,18.868406,0,179.61742,0,0,6.88955,23.862217,0,0,9.556725,3.185575,195.30025,5.687611,0,17.07,0.682077,213.29459,322.94156,3.889,2.322633,-109.74257,-643.72522,79.32769,-9.26541,9.26541,-0.71492,61.770058,21.166895,0.435145,37.787579,0.000242,-2.129835,-0.453797,3.261408,0.934102,0.007731,37.352432,2.327777,-109.90285,-638.33398,59.673538,-9.08729,9.08729,-0.67962,0.473158,2877.0884,3.614082,2.234088,-102.82931,-631.2926,65.844223,-9.36465,9.36465,-0.77202,459.06723,239.81139,219.25584,442.10159,16.965643,216.78949,198.20728,20.555553,18.58222,0.522388,0.477612,0.963043,0.036957,0.472239,0.431761,253.79137,0.909623,0.003895,3.738898,1.519456,0.233332,242.15625
mol3883,O=C1NC(=O)C(=NNc2ccccc2C)C(=O)N1,265,10,0.5,1,5,3.07191,8.030203,638,26,6,28,50.578022,1.806358,10,3,0.103448,6,29,4,4,0.137931,19,0,9.48136,6.309401,5.136936,2.82735,0,246.226,18,0,0,11,0,0,0,4,3,0,0,19,13.120955,7.292529,8.575387,3.893847,0,0.521503,5.247928,90,1.821346,1.979272,-1.979272,0.1665,0.137992,19.495708,17.061544,0,25.857038,6.699551,25.899061,17.440542,33.211121,36.764713,0,13.296394,13.566921,27.407623,0,0.61549,0.524912,0.173107,0.38451,0.475088,0.211403,145.68652,124.24677,40.974545,91.013702,112.45345,50.039154,1.981,-1.978,1.981,-1.978,0.166583,0.138018,0.61549,0.524912,0.173107,0.38451,0.475088,0.211403,145.68652,124.24677,40.974545,91.013702,112.45345,50.039154,0.166583,0.138018,14.409972,6.43787,3.75,10.011409,4.367363,2.499235,2.429081,32.833931,15.78607,6.283402,4,0,0,3,6,50.121803,0,0,20.786192,94.850967,56.738708,0,0.12892,36.0215,35.9925,47.724434,0,3.185575,16.663008,0,70.572739,0,59.944977,6.39181,71.586647,16.663008,36.0215,3.185575,20.644976,70.572739,18.104271,33.326015,99.660004,0.825825,236.70023,298.15744,0.486,4.389038,-144.56616,-824.8299,-33.653469,-9.18636,9.18636,-1.17416,48.866405,15.153011,-8.770645,23.871729,0.000636,-7.231136,0.395259,2.478433,1.405013,6.967336,32.642376,4.058618,-144.92476,-823.05017,-49.649738,-9.29834,9.29834,-1.22365,0.202667,2858.9246,3.407489,4.607764,-129.51573,-802.8891,-57.91151,-9.11753,9.11753,-1.29917,435.05396,244.011,191.04297,278.34491,156.70906,483.3858,377.883,52.968033,105.50281,0.560875,0.439125,0.639794,0.360206,1.111094,0.868589,245.0777,1.11383,0.005471,3.275977,1.633601,0.242303,221.0625
mol437,O=C(O)c1ccccc1CC=C,83.800003,6,0.5,1,3,2.452169,6.872155,197,15,6,22,29.668934,1.348588,10,4,0.181818,6,22,2,5,0.227273,14,0,6.656427,5.800965,3.675131,3.2474,0,162.188,12,0,0,10,0,0,0,0,2,0,0,12,8.974691,6.974691,5.753219,4.598518,0,0.650022,4.584962,54,2.460139,1.044391,-1.044391,0.279119,0.313564,10.739311,29.857702,0,0,10.324173,14.708499,0,23.164757,49.019615,22.301268,0,0,13.566921,7.767541,0.744463,0.638304,0.117578,0.255537,0.361696,0.137959,135.08266,115.8201,21.334461,46.367134,65.629684,25.032671,1.047,-1.044,1.047,-1.044,0.278892,0.313218,0.744463,0.638304,0.117578,0.255537,0.361696,0.137959,135.08266,115.8201,21.334461,46.367134,65.629684,25.032671,0.278892,0.313218,10.083333,4.888889,2.777778,6.907947,3.219811,1.773044,1.853524,25.871929,11.89007,4.795404,2,0,0,2,9,0,0,0,0,128.6765,14.708499,27.133842,2.11327,0,7.745464,0,25.385227,30.233366,18.868406,0,88.215919,0,32.100792,4.73023,23.862217,0,25.385227,6.37115,0,107.08433,7.745464,32.100792,37.299999,0.703984,181.44978,230.386,2.503,2.20516,-89.263489,-447.13419,-52.727852,-9.80763,9.80763,-0.26224,31.572906,5.220153,-1.300934,19.09169,0.150836,-2.126239,0.198951,2.247738,1.15798,4.663539,20.392624,1.938668,-89.499023,-443.64447,-51.50391,-9.63799,9.63799,-0.24866,0.245792,959.57178,2.432369,2.06101,-83.511581,-438.08249,-51.849449,-9.88877,9.88877,-0.29916,359.20187,191.45926,167.7426,280.29269,78.909157,200.45786,175.12328,23.716671,25.334581,0.533013,0.466987,0.780321,0.219679,0.558065,0.487534,194.15367,0.990839,0.147012,2.123273,1.685054,0.814107,163.6875
mol2585,OC1=CC(=NNc2ccccc2)C2(C)CCC1C2(C)C,181.5,9,0.444444,0.8,5,3.0237,8.344482,783,37,6,42,56.882969,1.354356,22,6,0.136364,6,44,2,7,0.159091,36,0,12.350093,10.955666,7.248006,6.327186,0,270.37601,20,0,0,17,0,0,0,2,1,0,0,22,14.380469,11.966255,9.449326,7.555479,0,0.499916,5.459432,112,1.664705,1.294296,-1.294296,0.167575,0.281044,66.414955,40.750385,0,8.619013,10.324173,0,0,54.167339,93.007744,0,13.296394,0,0,7.767541,0.938536,0.571566,0.026389,0.061464,0.428434,0.035075,276.25583,168.23901,7.767541,18.091713,126.10853,10.324173,1.295,-1.294,1.295,-1.294,0.167568,0.281298,0.938536,0.571566,0.026389,0.061464,0.428434,0.035075,276.25583,168.23901,7.767541,18.091713,126.10853,10.324173,0.167568,0.281298,14.917356,5.32526,2.390625,12.023964,4.240166,1.886511,2.54918,47.591446,24.710554,8.02542,2,0,0,2,14,9.42104,0,0,9.42104,216.90184,21.857622,13.566921,4.3525,0,20.644976,0,25.385227,4.410796,21.906435,0,105.85911,37.736813,102.73479,8.28235,0,16.663008,29.796022,5.243428,20.644976,143.59592,2.756748,99.978043,44.619999,0.680454,294.34753,397.34622,3.983,2.318596,-139.23976,-989.75146,60.324581,-8.84237,8.84237,-0.08021,411.39499,220.74364,-0.544882,98.981804,0.553541,-2.522269,-0.996093,71.588959,0.223414,21.67025,99.297264,1.271197,-139.45567,-999.60614,128.71365,-5.96948,5.96948,-2.30892,0.614962,3164.0967,3.420903,1.684168,-128.77437,-996.88623,35.532669,-8.86652,8.86652,0.28692,507.50775,328.43964,179.06812,457.68997,49.817772,425.32935,231.71414,149.37154,193.6152,0.647162,0.352838,0.901838,0.098162,0.838075,0.456573,303.11575,0.942487,0.176003,3.141165,1.548999,1.317805,286.875
mol1439,O=[N+]([O-])c1cccc2c(cccc12)C=O,136,7,0.428571,0.75,4,2.569503,7.544062,336,24,10,22,35.647377,1.620335,7,2,0.086957,11,23,2,2,0.086957,10,0,7.71341,6.041452,4.351166,3.526709,1,201.181,15,0,0,11,0,0,0,1,3,0,0,16,10.836499,7.259149,7.236382,5.041242,0,0.590029,5,76,2.101761,1.079951,-1.079951,0.258122,0.273791,14.463444,31.82889,4.265386,18.504883,0,6.699551,0,14.463444,49.019615,0,0,0,47.497971,0,0.709775,0.594298,0.254349,0.290225,0.405702,0.035876,132.54567,110.98103,47.497971,54.197521,75.762154,6.699551,1.081,-1.08,1.081,-1.08,0.258094,0.274074,0.709775,0.594298,0.254349,0.290225,0.405702,0.035876,132.54567,110.98103,47.497971,54.197521,75.762154,6.699551,0.258094,0.274074,11.484375,4.88843,2.24,7.419896,3.047981,1.356128,1.507713,27.53355,9.866449,5.479462,1,0,0,0,11,13.566921,0,0,0,127.5631,40.6306,0,2.5605,0,7.085616,20.14522,50.935009,27.047791,0,0,111.00504,0,2.756748,5.59899,30.947832,0,50.935009,3.185575,7.902676,105.85911,0,20.14522,62.889999,0.803447,186.74318,250.3972,2.986,2.965569,-115.71821,-600.21344,20.77108,-9.72263,9.72263,-1.60255,52.646141,5.148264,-0.127006,35.453205,0.00729,-6.252746,0.901323,4.94824,0.179736,6.187819,35.580212,3.056009,-115.94559,-596.62622,28.237459,-9.61712,9.61712,-1.55238,0.968856,1562.8752,2.787204,3.214033,-106.26349,-585.11176,3.68951,-9.85893,9.85893,-1.69396,375.12219,176.6407,198.48149,261.78641,113.33578,190.94859,214.36,21.840788,23.411409,0.470888,0.529112,0.69787,0.30213,0.50903,0.571441,201.289,1.091244,0.018494,2.266109,1.818509,0.308171,184.35938
mol1340,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1,132,15,0.466667,0.875,8,3.624478,9.998418,3578,62,27,51,85.572487,1.677892,16,6,0.109091,28,55,2,6,0.109091,25,0,18.806267,14.237604,11.925364,8.297435,0,484.48798,35,0,0,26,0,0,0,2,6,0,1,39,24.578775,17.087212,16.85821,11.898979,0,0.341858,6.285402,192,1.3411,2.87866,-2.87866,0.117152,0.161956,53.436695,72.274208,0,0,8.458519,26.042223,4.184601,41.181789,127.6922,0,0,0,47.497971,37.918884,0.703592,0.607353,0.204011,0.296408,0.392647,0.092397,294.5849,254.29083,85.416855,124.1022,164.39626,38.685345,2.878,-2.876,2.878,-2.876,0.117095,0.162031,0.703592,0.607353,0.204011,0.296408,0.392647,0.092397,294.5849,254.29083,85.416855,124.1022,164.39626,38.685345,0.117095,0.162031,26.60092,11.396122,5.578593,18.837511,7.981935,3.876233,4.295993,66.340691,28.097313,13.041771,4,0,0,0,23,56.468704,0,0,0,274.1673,76.662346,0,5.4668,0,80.541512,6.879267,50.935009,29.804539,12.835588,0,296.07129,0,2.756748,12.78677,88.853638,19.596598,54.036476,5.942323,16.537073,282.29095,5.687611,6.879267,123.06,0.818519,418.68707,591.9082,5.592,6.315865,-263.25165,-2121.8286,68.04213,-9.09074,9.09074,-1.75364,88.88768,13.083336,-7.678698,61.762875,0.117642,-13.065252,-0.206727,6.988064,1.433241,7.142487,69.441574,7.243731,-265.00937,-2095.5295,175.04543,-8.94619,8.94619,-1.87194,2.046719,11504.612,4.872978,6.205819,-242.44542,-2071.8218,44.78973,-9.1512,9.1512,-1.74979,712.5481,349.21359,363.3345,546.71698,165.83115,1005.0367,1044.9501,14.120898,39.913277,0.490091,0.509909,0.76727,0.23273,1.410483,1.466498,453.24582,1.135921,0.057636,4.542277,2.416764,1.090491,426.51562
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mol3014,[S+2]([O-])([O-])(N(C)c1ccc2cc(OC)[nH]c2c1)c1ccc(C)cc1,203,13,0.461538,0.857143,7,3.348505,8.741055,1209,38,15,41,68.35923,1.667298,18,7,0.162791,16,43,0,7,0.162791,27,0,14.015506,10.618802,8.580039,4.636751,0,330.40799,23,0,0,17,0,0,0,2,3,0,1,25,16.61252,12.120955,10.913052,6.493166,0,0.451373,5.643856,124,1.603885,1.650587,-1.650587,0.171173,0.203293,94.11348,46.919247,12.949531,8.619013,0,4.184601,0,99.91407,24.509808,0,0,32.016521,0,2.640647,0.880805,0.488178,0.106354,0.119195,0.511822,0.012841,287.02515,159.08105,34.657169,38.84177,166.78587,4.184601,1.653,-1.651,1.653,-1.651,0.171204,0.203513,0.880805,0.488178,0.106354,0.119195,0.511822,0.012841,287.02515,159.08105,34.657169,38.84177,166.78587,4.184601,0.171204,0.203513,17.811199,7.086925,3.665139,14.477438,5.702651,2.926755,3.589555,49.428272,30.709726,9.146301,2,0,0,1,14,32.016521,0,0,5.682576,234.03598,38.957996,0,3.31002,12.518449,48.171688,23.426271,0,3.185575,69.831787,0,145.86258,0,40.897362,9.16185,48.171688,10.999887,19.854824,8.000175,7.473849,141.14548,0,108.24781,62.400002,0.768936,325.86691,429.69513,3.408,3.452688,-173.08476,-1233.8652,-11.92709,-8.33375,8.33375,-0.58558,50.315624,8.457988,-6.153368,33.200634,0.07274,-6.106113,0.475216,2.994656,0.371778,5.114391,39.354004,5.098008,-174.76302,-1220.8557,103.87889,-8.35993,8.35993,-1.64026,1.388688,4579.3765,3.72287,3.564182,-159.64647,-1200.4358,-35.4286,-8.29047,8.29047,-0.63919,557.42108,371.05075,186.37033,489.97321,67.447884,613.34686,307.69742,184.68042,305.64948,0.665656,0.334344,0.879,0.121,1.10033,0.552002,341.96194,1.096904,0.10919,3.609504,1.890343,1.192722,301.21875
mol817,S1CCSC1=C(C#N)C(=O)OCC,106,7,0.428571,0.75,4,2.61396,7.10204,253,15,0,22,41.578171,1.889917,9,5,0.227273,0,22,2,6,0.272727,19,1,8.83452,5.12132,5.834433,1.957107,0,215.297,13,0,0,8,0,0,0,1,2,0,2,13,9.681798,5.560478,6.291224,2.282022,0,0.619382,4.70044,58,2.417663,1.03359,-1.03359,0.295821,0.301036,51.212452,29.642729,22.508045,0,0,0,14.708499,18.747677,0,39.521236,17.742489,0,13.566921,2.503756,0.85354,0.438165,0.076471,0.14646,0.561835,0.069989,179.37463,92.082077,16.070677,30.779177,118.07172,14.708499,1.034,-1.033,1.034,-1.033,0.295938,0.301065,0.85354,0.438165,0.076471,0.14646,0.561835,0.069989,179.37463,92.082077,16.070677,30.779177,118.07172,14.708499,0.295938,0.301065,11.076923,5.671875,3,10.969344,5.611931,2.966128,4.735323,28.585136,17.932863,5.588253,2,0,0,0,9,31.30941,0,0,0,155.22598,17.212255,0,1.308684,0,7.745464,34.862103,103.05449,0,3.185575,0,0,0,97.765099,5.419,34.862103,31.059357,0,19.787321,0,0,63.138851,97.765099,50.09,0.871159,210.15381,247.13863,1.587,7.420613,-103.37611,-527.9989,-30.18626,-9.17467,9.17467,-1.05066,28.929213,10.308553,0.399986,12.188112,0.033391,-2.911873,-0.93461,1.297416,0.125122,6.036351,11.788126,6.51389,-106.62575,-528.66522,-44.366032,-9.87966,9.87966,-1.17164,0.865295,1498.2896,2.638025,7.060373,-95.699715,-510.47922,-17.235781,-9.60418,9.60418,-1.32254,400.88403,217.10193,183.7821,349.50848,51.375546,224.4834,189.84691,33.319828,34.636486,0.541558,0.458442,0.871844,0.128156,0.559971,0.473571,220.30191,1.146817,0.121596,2.667764,1.439755,0.930268,187.73438
mol2252,BrC(Br)c1ccc(cc1)C(Br)Br,168,7,0.428571,0.75,4,2.613306,6.832051,206,15,6,18,27.548876,1.530493,6,2,0.111111,6,18,0,2,0.111111,12,0,12.319945,4.464102,6.934291,2.398717,0,421.75198,12,0,4,8,0,0,0,0,0,0,0,12,9.137828,5.137828,5.609061,3.29966,0,0.650022,4.584962,56,2.322038,0.55537,-0.55537,0.170799,0.127294,0,25.592316,0,0,0,0,0,4.417079,223.51901,0,0,0,0,0,1,0.899055,0,0,0.100945,0,253.52841,227.9361,0,0,25.592316,0,0.556,-0.554,0.556,-0.554,0.170863,0.128159,1,0.899055,0,0,0.100945,0,253.52841,227.9361,0,0,25.592316,0,0.170863,0.128159,10.083333,4.296875,2.777778,17.712255,7.930562,5.326509,11.705678,30.280758,11.719242,6.462184,0,0,0,0,12,0,0,0,0,246.7422,0,0,5.4544,0,0,0,0,6.37115,0,0,70.572739,8.29971,183.81638,6.7854,0,0,0,14.67086,0,70.572739,0,183.81638,0,1.436101,253.52841,293.67853,5.27872,1.786651,-109.28444,-464.31546,33.986832,-9.90241,9.90241,-0.84242,24.956984,2.139307,0.729733,19.132269,0.000054,-0.798141,0.039756,2.061013,0.014219,1.584584,18.402536,1.822503,-108.34511,-463.82324,26.31502,-10.03684,10.03684,-1.21573,0.351448,5487.7632,3.607191,2.199331,-106.4301,-465.29428,36.288952,-10.0231,10.0231,-1.51464,453.63342,80.52404,373.10938,453.63342,0,44.771366,206.70259,292.58533,161.93123,0.177509,0.822491,1,0,0.098695,0.45566,254.48196,1.807791,0.101656,2.397811,1.269674,0.764508,233.29688
mol1014,Nc1ccc(C=Cc2ccccc2)c(N)c1,116,10,0.5,1,5,3.06588,7.66408,485,20,12,30,38.60078,1.286693,14,4,0.129032,12,31,1,5,0.16129,18,0,8.928204,7.773503,5.136751,4.559401,0,210.28,16,0,0,14,0,0,0,2,0,0,0,17,11.380469,9.380469,7.75402,6.59932,0,0.565101,5.087463,78,1.695751,1.15716,-1.15716,0.107105,0.261169,13.399102,42.653858,34.476051,0,0,0,0,28.926888,98.03923,0,0,0,0,13.302238,0.942364,0.607755,0.057636,0.057636,0.392245,0,217.49513,140.26836,13.302238,13.302238,90.529015,0,1.156,-1.158,1.156,-1.158,0.107266,0.260794,0.942364,0.607755,0.057636,0.057636,0.392245,0,217.49513,140.26836,13.302238,13.302238,90.529015,0,0.107266,0.260794,12.456747,6.07438,3.769231,8.523328,4.039845,2.453521,2.152057,36.175102,13.984898,6.658639,0,0,0,2,12,0,0,0,35.484978,162.50203,13.399102,0,3.0214,65.794373,0,0,0,6.37115,0,0,141.14548,35.286369,5.513495,7.06368,0,0,0,6.37115,5.513495,206.93985,35.286369,0,52.040001,0.665142,230.79738,316.14316,3.201,1.79292,-104.00067,-615.9422,60.975529,-7.83075,7.83075,0.15489,68.997406,9.602354,-0.753216,33.72411,0.015998,-0.343555,0.075097,3.198162,0.084486,22.381687,34.477325,2.69298,-104.12747,-611.67279,63.695789,-8.52734,8.52734,-0.06219,0.050391,2705.4414,3.586907,0.562788,-95.316231,-601.35205,72.249741,-8.34294,8.34294,-0.11334,459.32895,285.89111,173.43784,438.76041,20.56852,330.49011,200.841,112.45328,129.64912,0.62241,0.37759,0.955221,0.04478,0.719506,0.437249,256.3942,0.944018,0.038303,3.620055,1.404846,0.708482,222.75
mol500,O=C1CC(C)(C)CC(C)=C1O,88.5,5,0.4,0.666667,3,2.12021,6.639693,140,15,0,25,32.264111,1.290564,14,4,0.16,0,25,2,4,0.16,23,0,7.269675,6.414214,3.841945,3.414214,0,154.209,11,0,0,9,0,0,0,0,2,0,0,11,8.646264,6.646265,4.922321,3.76762,0,0.684038,4.459432,56,2.65042,0.892453,-0.892453,0.243653,0.399588,64.151329,0,8.458519,8.458519,10.324173,0,0,29.65753,37.495354,0,0,0,13.566921,7.767541,0.824001,0.491925,0.118604,0.175999,0.508075,0.057395,148.22125,88.48735,21.334461,31.658634,91.39254,10.324173,0.897,-0.893,0.897,-0.893,0.241918,0.399776,0.824001,0.491925,0.118604,0.175999,0.508075,0.057395,148.22125,88.48735,21.334461,31.658634,91.39254,10.324173,0.241918,0.399776,9.090909,2.802768,1.975309,7.68881,2.3268,1.612772,1.626393,26.779102,16.262897,4.341244,2,0,0,1,7,13.566921,0,0,0,122.05088,16.917038,13.566921,2.2075,0,5.687611,23.862217,25.385227,0,8.429003,0,0,37.736813,99.978043,4.33508,23.862217,0,25.385227,8.429003,0,37.736813,5.687611,99.978043,37.299999,0.689474,179.87988,223.66193,1.392,4.347869,-86.141663,-457.70367,-89.903389,-9.29995,9.29995,-0.05119,23.473375,4.084746,2.452367,20.291889,0.055034,-3.362368,0.397183,2.363828,0.069245,-3.719306,17.839521,3.410303,-86.470238,-454.00558,-83.855621,-9.49007,9.49007,-0.25607,0.868613,794.34955,2.269609,4.038328,-81.109505,-450.03113,-96.046608,-9.35247,9.35247,-0.10695,343.47232,229.07082,114.4015,268.84183,74.630478,205.47652,102.16054,114.66932,103.31599,0.666927,0.333073,0.782718,0.217282,0.598233,0.297435,189.51431,0.967017,0.243403,1.997806,1.377847,0.985636,159.46875
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mol825,O=C1C(=CN(O)c2ccccc2)C2CCC1(C)C2(C)C,106.5,9,0.444444,0.8,5,3.008737,8.350335,772,36,6,41,55.934097,1.364246,21,6,0.139535,6,43,2,7,0.162791,35,0,12.258341,10.955666,7.17444,6.288511,1,271.35999,20,0,0,17,0,0,0,1,2,0,0,22,14.543606,11.966255,9.376845,7.480564,0,0.499916,5.459432,114,1.697232,1.269105,-1.269105,0.187087,0.239023,85.369408,25.592316,0,8.458519,10.324173,0,0,41.912434,93.007744,0,0,0,13.566921,11.166143,0.878861,0.551674,0.085464,0.121139,0.448326,0.035675,254.34042,159.65324,24.733065,35.057236,129.74442,10.324173,1.273,-1.269,1.273,-1.269,0.186174,0.238771,0.878861,0.551674,0.085464,0.121139,0.448326,0.035675,254.34042,159.65324,24.733065,35.057236,129.74442,10.324173,0.186174,0.238771,14.917356,5.025306,2.117647,12.023964,4.001332,1.671096,2.405594,46.626652,24.575348,7.869459,2,0,0,1,15,13.566921,0,0,0,223.60139,15.158071,16.965525,3.7913,5.738647,5.687611,49.46632,0,4.410796,3.185575,0,105.43027,37.736813,102.73479,7.92518,23.862217,0,35.753544,3.185575,2.756748,143.16708,5.687611,99.978043,40.540001,0.695134,289.39767,390.37088,2.115,2.794113,-143.58775,-1018.5951,1.55543,-8.97736,8.97736,-0.08915,306.95782,182.164,0.455351,75.730125,0.198176,-4.132354,-2.622094,43.459389,0.112156,8.028216,75.27478,4.85669,-143.81592,-1005.7359,88.804283,-6.56692,6.56692,-2.81116,0.350479,3337.9119,3.507232,2.853453,-133.79155,-997.08173,-1.84481,-8.80641,8.80641,-0.18781,505.6051,317.57526,188.02986,443.78583,61.819286,404.27328,238.60989,129.54538,165.66339,0.628109,0.371891,0.877732,0.122268,0.799583,0.471929,301.15195,0.948708,0.149068,3.410654,1.378762,1.316832,286.03125
mol2444,ClC#CC1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C,176,12,0.5,1,6,3.153883,8.887103,1184,52,0,53,68.459671,1.291692,29,5,0.089286,0,56,1,6,0.107143,54,1,15.571926,13.543606,9.945148,8.896396,0,348.914,24,0,0,21,1,0,0,0,2,0,0,27,17.164927,14.164926,11.339101,9.554644,0,0.448864,5.754888,142,1.610262,1.448563,-1.448563,0.145943,0.27025,124.75435,13.4357,0,0,20.648346,0,0,99.192451,67.767296,0,0,0,0,15.535081,0.893994,0.534653,0.045513,0.106006,0.465347,0.060493,305.14981,182.49483,15.535081,36.183426,158.83839,20.648346,1.449,-1.452,1.449,-1.452,0.145618,0.269284,0.893994,0.534653,0.045513,0.106006,0.465347,0.060493,305.14981,182.49483,15.535081,36.183426,158.83839,20.648346,0.145618,0.269284,17.415638,5.75,2.333333,16.874504,5.563418,2.255312,3.911664,60.080997,32.123001,9.664313,2,0,0,2,22,0,0,0,0,281.89618,0,27.133842,4.240908,50.770454,0,6.468649,34.376179,13.232388,3.185575,0,17.643185,150.94725,105.80067,9.628861,0,50.770454,13.232388,44.030403,0,168.59042,0,105.80067,40.459999,0.717016,341.33322,486.61975,4.539,1.271976,-177.91393,-1468.2231,-74.180717,-9.39236,9.39236,1.10729,83.538826,12.927105,-0.38262,44.679764,0.063426,-6.273492,0.421464,9.784416,0.054888,15.662652,45.062386,1.215435,-177.5023,-1443.6173,-25.37583,-9.74805,9.74805,0.70157,0.262804,5665.2158,4.029481,1.396542,-166.47995,-1446.8868,-63.043152,-9.50347,9.50347,0.98543,562.95825,368.57254,194.38571,488.79593,74.162315,534.06158,282.24805,174.18683,251.81355,0.654707,0.345293,0.868263,0.131737,0.94867,0.501366,368.98401,0.996452,0.182361,3.15939,1.574527,1.349177,350.15625
mol3494,[Cl+3]([O-])([O-])([O-])[O-].[P+]([O-])(c1[o+]c(cc(c1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,230.5,11,0.909091,10,1,3.294874,9.792078,2636,55,30,59,92.577217,1.569105,22,5,0.080645,30,62,0,5,0.080645,32,0,21.12673,16.201706,14.117507,9.297435,0,532.91602,37,0,0,29,1,0,0,0,6,1,0,40,26.304909,19.597801,17.748169,13.565646,0,0.321208,6.321928,192,0,2.813346,-2.813346,0.165624,0.240894,2.20854,115.76004,12.254904,3.574858,0,0,18.437551,75.737961,171.56865,14.74075,2.503756,64.77565,0,15.729136,0.801038,0.69387,0.161886,0.198962,0.30613,0.037076,398.34946,345.05591,80.504791,98.942337,152.2359,18.437551,2.814,-2.813,2.814,-2.813,0.165601,0.241024,0.801038,0.69387,0.161886,0.198962,0.30613,0.037076,398.34946,345.05591,80.504791,98.942337,152.2359,18.437551,0.165601,0.241024,29.969999,14.0625,8.493061,23.266462,10.835622,6.508931,6.813692,76.331444,39.916553,14.703332,5,0,2,0,28,80.504791,0,17.244507,0,376.61136,22.012409,0,4.9887,25.766241,0,100.00406,0,0,9.507346,0,403.15561,0,11.008733,13.5439,131.94518,0,0,0,18.338022,388.15005,0,11.008733,98.489998,0.791207,497.29181,673.5481,8.909,18.51371,-278.37225,-2420.1826,295.5347,-9.9088,9.9088,-3.07932,91.725075,2.960607,3.101198,74.398987,0.008148,-94.59726,-1.254106,9.812907,22.698669,5.798534,71.297791,41.378136,-279.05377,-2234.5835,443.50549,-8.44805,8.44805,-3.89336,9.305344,16699.338,5.597837,44.074692,-258.66083,-2220.1616,51.86673,-10.7855,10.7855,-3.76007,886.02161,387.45779,498.56378,690.42908,195.59248,1090.3063,1402.46,111.10598,312.15366,0.437301,0.562699,0.779246,0.220754,1.230564,1.582873,536.40234,1.126858,0.199864,4.270876,2.651827,1.909342,472.92188
mol1015,O=C(OCC)NNC(=O)NC1CCCCC1,116,11,0.454545,0.833333,6,3.226545,7.654796,530,17,0,35,56.085228,1.602435,19,8,0.228571,0,35,2,8,0.228571,33,0,9.544736,6.819991,5.713326,3.523603,1,229.28,16,0,0,10,0,0,0,3,3,0,0,16,11.803119,6.974691,7.719545,3.523603,0,0.543564,5,70,2.073675,1.863645,-1.863645,0.203532,0.179302,58.595978,27.747452,0,25.857038,0,0,36.640053,36.150303,26.103939,0,0,34.884552,2.503756,0.136891,0.701692,0.401333,0.150934,0.298308,0.598667,0.147374,174.45471,99.779442,37.525196,74.165253,148.84052,36.640053,1.862,-1.864,1.862,-1.864,0.203545,0.179185,0.701692,0.401333,0.150934,0.298308,0.598667,0.147374,174.45471,99.779442,37.525196,74.165253,148.84052,36.640053,0.203545,0.179185,14.0625,8.144044,6.37,12.474,7.162504,5.56636,5.584067,35.975067,25.262934,5.991536,2,0,0,3,8,27.133842,0,0,24.524654,137.20895,39.14381,0,1.2794,53.787209,12.146593,14.981856,20.926258,0,0,0,0,94.342026,81.050446,5.86981,58.724319,0,53.787209,3.981969,0,94.342026,33.072853,33.326015,79.459999,0.750851,248.61996,305.36011,1.444,1.791978,-135.49432,-794.16656,-110.84252,-9.50331,9.50331,0.37581,9.6333,6.465195,-4.21584,11.511256,0.000082,-3.416678,0.130529,1.274706,0.336458,-9.748469,15.727097,1.597614,-136.02614,-787.5304,-108.24885,-9.80082,9.80082,0.59035,0.270957,3394.6191,3.8478,1.442189,-123.42541,-773.09058,-117.87087,-9.16376,9.16376,0.13959,479.15079,367.08063,112.07018,393.46106,85.689728,683.50409,208.8988,255.01044,474.60532,0.766107,0.233893,0.821163,0.178837,1.426491,0.435977,270.38309,1.0235,0.050696,4.19034,1.086798,0.943489,224.01562
mol2383,O=C(O)C=Cc1ccc(OC)cc1,173.8,9,0.444444,0.8,5,2.932022,7.039578,284,14,6,23,32.848476,1.428195,10,5,0.217391,6,23,2,6,0.26087,15,0,7.227812,5.964102,3.772154,2.732051,0,178.187,13,0,0,10,0,0,0,0,3,0,0,13,9.681798,6.974691,6.219545,3.94949,0,0.619382,4.70044,58,2.127278,1.176133,-1.176133,0.241491,0.29581,37.25256,46.846992,0,0,10.324173,14.708499,0,38.973251,24.509808,0,0,0,13.566921,10.271297,0.751234,0.444488,0.121343,0.248766,0.555512,0.127423,147.58261,87.321274,23.838217,48.870888,109.13223,25.032671,1.176,-1.176,1.176,-1.176,0.241497,0.295918,0.751234,0.444488,0.121343,0.248766,0.555512,0.127423,147.58261,87.321274,23.838217,48.870888,109.13223,25.032671,0.241497,0.295918,11.076923,5.671875,4.152249,7.840184,3.88572,2.766274,2.343443,26.673929,13.80607,4.974627,2,0,0,2,8,0,0,0,0,132.71794,25.670774,27.133842,1.793,10.999887,7.745464,23.862217,25.385227,3.185575,35.383869,0,88.215919,17.643185,5.243428,4.96638,23.862217,10.999887,25.385227,8.429003,0,88.215919,25.388649,35.383869,46.529999,0.73922,196.45351,241.04738,2.183,5.264706,-103.14793,-491.47437,-87.348152,-9.16912,9.16912,-0.67664,38.629166,8.812003,-1.809908,23.968895,0.016241,-5.734489,0.49583,1.746254,0.109906,3.589946,25.778803,5.018371,-103.46351,-488.86844,-87.898323,-9.06027,9.06027,-0.69076,0.446716,1964.6652,3.320521,4.881842,-96.239426,-481.82928,-88.44651,-9.24109,9.24109,-0.72136,391.74368,247.02998,144.71368,273.96912,117.77457,290.50726,170.18329,102.3163,120.32397,0.630591,0.369409,0.699358,0.300642,0.741575,0.434425,207.07106,0.998509,0.021857,3.223783,1.206796,0.476604,178.45312
mol1925,O=C1C(=CC(C=C2C(=O)C3(C)CCC2C3(C)C)(CC(C)C)C(=O)OCC)C2CCC1(C)C2(C)C,156,10,0.5,1,5,3.228161,9.953437,2939,70,0,78,94.839661,1.215893,44,16,0.197531,0,81,5,18,0.222222,76,0,22.762384,21.129393,13.311785,12.206614,1,468.67798,34,0,0,30,0,0,0,0,4,0,0,37,25.482763,21.775656,15.587824,12.947525,0,0.343176,6.209454,200,1.716338,2.075178,-2.075178,0.133015,0.151594,170.61543,32.012836,0,16.917038,0,14.708499,0,66.671326,174.49123,0,0,0,40.700764,2.503756,0.888333,0.548314,0.083307,0.111667,0.451686,0.028361,460.70786,284.36707,43.204517,57.913017,234.25381,14.708499,2.081,-2.078,2.081,-2.078,0.132629,0.151588,0.888333,0.548314,0.083307,0.111667,0.451686,0.028361,460.70786,284.36707,43.204517,57.913017,234.25381,14.708499,0.132629,0.151588,27.046019,8.513984,3.592576,23.734051,7.440566,3.130527,5.193964,85.346893,52.891109,13.430382,3,0,0,0,27,40.700764,0,0,0,408.43668,34.129295,0,6.4852,0,19.120686,82.58654,20.926258,13.232388,6.37115,0,35.286369,94.342026,299.93414,13.3925,82.58654,0,13.232388,6.37115,0,129.6284,40.046944,299.93414,60.439999,0.675736,518.62091,693.58154,6.077,3.239483,-248.14752,-2638.7126,-1.50709,-7.40118,7.40118,-1.86994,850.19482,430.92404,0.60151,209.2422,0.071481,-5.280006,-22.102203,225.284,0.343158,6.966031,208.60255,4.350561,-248.83141,-2561.1248,97.264923,-9.41951,9.41951,-0.21884,0.732051,7949.0615,4.118325,3.17502,-234.28925,-2610.7893,-30.147829,-7.51355,7.51355,-2.26711,746.86505,517.68945,229.17561,679.28937,67.575729,1077.3118,476.22693,288.51385,601.0849,0.69315,0.30685,0.909521,0.090479,1.442445,0.637634,540.6084,0.935135,0.278544,3.51042,2.382441,1.852704,501.1875
mol2576,Brc1cc(Br)c(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c(Br)c1,181,12,0.5,1,6,3.361252,8.875183,1378,39,15,34,59.389927,1.746763,10,5,0.138889,16,36,1,6,0.166667,18,1,17.144838,8.964102,9.190454,3.982051,0,512.00299,24,0,3,16,0,0,0,5,0,0,0,26,17.26722,10.568549,11.507239,5.691072,0,0.437396,5.70044,126,1.572373,1.500166,-1.500166,0.131146,0.216561,42.79147,45.690971,20.299505,26.509127,0,0,0,136.26932,68.134659,0,31.038883,5.682576,0,0,0.984904,0.640581,0.015097,0.015097,0.359419,0,370.73392,241.12543,5.682576,5.682576,135.29108,0,1.502,-1.501,1.502,-1.501,0.131158,0.216522,0.984904,0.640581,0.015097,0.015097,0.359419,0,370.73392,241.12543,5.682576,5.682576,135.29108,0,0.131158,0.216522,18.781065,8.131483,4.0656,17.664324,7.626769,3.805647,5.613405,49.477928,19.42207,10.313263,3,0,0,1,14,32.846104,0,0,9.42104,286.68109,37.988766,0,5.779684,0,39.329597,0,47.661102,2.32792,16.663008,0,119.31269,0,173.51622,10.84817,0,66.406982,0,18.929667,34.098564,105.85911,2.756748,170.75948,66,1.094234,376.4165,467.90982,5.489,1.506046,-185.43166,-1178.0995,206.86861,-8.63662,8.63662,-1.21047,73.437157,15.937043,5.133103,49.184071,0.005914,-2.287015,0.404329,4.283325,0.470712,3.622476,44.050968,2.119636,-184.81209,-1177.6199,166.20023,-8.7644,8.7644,-1.20747,0.278652,10016.589,4.423069,2.337991,-169.87158,-1153.735,182.12212,-8.82347,8.82347,-1.24688,610.211,231.47078,378.7402,606.35443,3.856562,347.6691,568.48907,147.26942,220.81993,0.379329,0.620671,0.99368,0.00632,0.569752,0.931627,373.80557,1.436257,0.003253,4.118613,1.965741,0.234921,356.48438
mol3332,O=C1C(C)C2CC(OC(=O)C)C3C45CCCC(C)(COC4O)C5CC(O)C13C2O,220.10001,8,0.5,1,4,2.844608,9.511989,1668,73,0,61,84.015999,1.377312,32,8,0.123077,0,65,2,8,0.123077,63,0,17.336077,14.361443,10.977453,8.830404,1,408.491,29,0,0,22,0,0,0,0,7,0,0,33,20.930357,14.516144,13.602585,8.991088,0,0.396794,6.044394,178,1.729946,2.692469,-2.692469,0.096307,0.145111,116.85155,55.258396,8.458519,11.154908,30.972517,14.708499,0,34.805252,46.196667,0,0,0,27.133842,28.310133,0.729504,0.364975,0.148305,0.270496,0.635025,0.122191,272.72531,136.44589,55.443974,101.12499,237.4044,45.681019,2.693,-2.691,2.693,-2.691,0.096175,0.145299,0.729504,0.364975,0.148305,0.270496,0.635025,0.122191,272.72531,136.44589,55.443974,101.12499,237.4044,45.681019,0.096175,0.145299,20.877869,6.508929,2.33679,19.579048,6.08951,2.182393,4.111269,65.671379,40.730625,10.229236,6,0,0,3,20,29.637598,0,0,0,238.24451,25.670774,40.700764,1.0263,76.155678,13.433075,97.656662,20.926258,17.643185,0,0,0,94.342026,99.978043,10.02254,69.724205,76.155678,17.643185,27.932449,0,94.342026,34.359333,99.978043,113.29,0.769135,373.85028,531.10468,0.553,6.441672,-238.34937,-2237.4419,-178.6162,-8.66549,8.66549,0.52643,515.04779,254.50317,-4.985309,132.23701,0.230235,-8.29909,4.065137,80.80484,3.387027,44.110195,137.04176,3.644257,-239.16823,-2174.6436,-112.19068,-9.03457,9.03457,0.68002,1.537546,4527.1055,3.32904,6.962841,-223.41872,-2196.1736,-183.68768,-8.68876,8.68876,0.35061,559.87512,408.71661,151.15849,419.95868,139.91644,1100.6738,406.76749,257.55814,693.90637,0.730014,0.269986,0.750093,0.249907,1.965928,0.726533,375.30679,1.0904,0.244108,2.689293,2.157989,1.328706,374.625
mol3711,Oc1c(N=Nc2cc(cc(c2O)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C,246.5,11,0.454545,0.833333,6,3.430394,9.740894,2844,55,12,74,94.416283,1.275896,42,20,0.266667,12,75,1,21,0.28,62,0,22.098255,20.309401,11.403829,10.309402,0,438.65598,32,0,0,28,0,0,0,2,2,0,0,33,24.861443,21.447229,14.225217,11.75402,0,0.344874,6.044394,174,2.208951,1.984423,-1.984423,0.10956,0.180092,153.55389,17.061544,30.316141,0,20.648346,0,0,33.343967,249.48193,18.842079,0,0,0,15.535081,0.932842,0.58874,0.028834,0.067158,0.41126,0.038324,502.59958,317.20306,15.535081,36.183426,221.57993,20.648346,1.988,-1.984,1.988,-1.984,0.109155,0.17994,0.932842,0.58874,0.028834,0.067158,0.41126,0.038324,502.59958,317.20306,15.535081,36.183426,221.57993,20.648346,0.109155,0.17994,28.23875,9.567902,7.014244,23.405859,7.879853,5.750721,5.763585,81.08931,47.234695,13.215719,4,0,0,2,24,18.842079,0,0,0,424.96954,30.316141,27.133842,8.7032,50.770454,0,0,0,12.7423,33.326015,0,70.572739,0,415.91254,13.51896,0,84.096466,0,23.229156,5.513495,70.572739,0,399.91217,65.18,0.649141,538.78302,675.74854,9.432,1.594696,-226.26862,-2166.0332,-46.973881,-8.84524,8.84524,0.02659,121.17925,8.735481,-0.572653,81.789108,0.008584,9.809303,1.334388,15.215277,0.717393,14.096412,82.361763,1.517965,-226.92334,-2143.4399,-15.96492,-8.95927,8.95927,-0.21907,0.585825,9694.292,4.701063,1.460911,-211.51707,-2136.6982,-67.68792,-8.95459,8.95459,-0.1606,797.05145,561.41901,235.63245,771.97888,25.072594,1116.101,467.49478,325.78656,648.6062,0.70437,0.29563,0.968543,0.031457,1.400287,0.58653,533.74683,0.908896,0.066611,4.493363,2.756082,1.159696,482.625
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mol3354,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1c[nH0]ccc1,221,11,0.454545,0.833333,6,3.239491,8.619229,1050,34,17,35,61.206188,1.748748,13,4,0.105263,17,38,0,4,0.105263,21,0,12.618,8.696153,7.665001,3.610042,0,311.36899,22,0,0,15,0,0,0,5,1,0,1,25,14.940947,10.120955,10.864505,5.132993,0,0.479388,5.643856,120,1.408786,1.651932,-1.651932,0.126072,0.210397,62.906567,59.64315,13.741035,11.190562,13.166624,0,0,36.764713,56.52533,18.842079,0,3.875355,5.682576,2.503756,0.91143,0.43601,0.042345,0.08857,0.56399,0.046224,259.61343,124.19381,12.061687,25.228312,160.64793,13.166624,1.653,-1.652,1.653,-1.652,0.125832,0.210654,0.91143,0.43601,0.042345,0.08857,0.56399,0.046224,259.61343,124.19381,12.061687,25.228312,160.64793,13.166624,0.125832,0.210654,15.5232,6.857143,3.04,11.786739,5.133038,2.252231,2.750081,44.270309,22.367691,8.592648,3,0,0,1,13,24.524654,0,0,9.42104,203.96172,35.319462,0,2.5642,10.999887,69.776344,0,0,3.185575,36.076946,0,145.80132,2.347128,37.462971,8.43177,0,62.888004,0.693079,10.776131,23.401724,140.28783,0,67.603409,64.860001,0.800009,284.84174,389.20682,2.331,7.177778,-158.02158,-1066.2926,153.98041,-8.52074,8.52074,-0.716,67.044731,15.164901,2.123455,41.075729,0.048856,-5.364029,-0.536522,5.780419,0.474766,5.511353,38.952274,6.593053,-159.81253,-1064.8628,94.966827,-9.0838,9.0838,-0.71664,0.68379,4187.6582,3.667313,7.08324,-141.55283,-1036.6171,125.96362,-8.97649,8.97649,-0.94752,534.02594,324.3942,209.63173,499.96628,34.059639,536.22357,346.31161,114.76245,189.91197,0.60745,0.39255,0.936221,0.063779,1.004115,0.648492,313.68835,1.118273,0.142312,3.570821,1.598151,1.347067,278.4375
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mol2819,Brc1cc2c3c(oc2c(Br)c1)CCC(C)(c1cc(oc31)C)c1ccccc1OC,193.5,11,0.454545,0.833333,6,3.242315,9.464349,1927,59,20,49,71.888229,1.467107,20,5,0.09434,21,53,0,5,0.09434,32,0,19.608332,14.455666,11.159338,7.766508,0,516.229,29,0,2,24,0,0,0,0,3,0,0,33,20.336134,16.214813,13.918871,10.015821,0,0.396794,6.044394,168,1.482096,1.748909,-1.748909,0.085675,0.262758,83.022118,55.573128,33.834076,0,0,0,0,122.30199,99.137238,0,0,0,0,7.511268,0.981286,0.570409,0.018714,0.018714,0.429591,0,393.86856,228.9505,7.511268,7.511268,172.42932,0,1.748,-1.747,1.748,-1.747,0.085812,0.263309,0.981286,0.570409,0.018714,0.018714,0.429591,0,393.86856,228.9505,7.511268,7.511268,172.42932,0,0.085812,0.263309,20.877869,7.847751,3.364978,18.495543,6.920843,2.957654,4.413957,64.081863,30.192141,12.123378,0,0,0,0,21,0,0,0,0,337.34006,49.803867,0,7.93359,10.999887,0,0,0,17.268791,73.266968,0,145.65607,18.868406,163.80365,12.327,19.014692,10.999887,0,22.51222,22.15378,161.23911,0,193.94409,35.509998,0.909559,401.37982,567.55988,7.821,3.899284,-217.37053,-1748.5253,19.40299,-8.29152,8.29152,-0.61453,75.446358,13.292548,-1.995606,50.145363,0.046467,-4.448278,1.025063,8.271668,0.346429,2.665253,52.140968,3.372073,-217.28668,-1735.0082,-12.71686,-8.47001,8.47001,-0.77645,1.096277,9988.3232,4.398708,2.910912,-205.41542,-1727.4739,4.37246,-8.38786,8.38786,-0.6396,664.59924,350.6344,313.96481,658.64417,5.955041,612.90894,548.49658,36.669582,64.412392,0.527588,0.472412,0.99104,0.00896,0.922223,0.825304,433.74435,1.226106,0.225122,3.247551,1.991637,1.540866,421.03125
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mol1352,Clc1[nH0]c(c[nH0]c1)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,132.5,10,0.5,1,5,3.254894,8.894331,1342,36,12,30,63.326565,2.110885,6,5,0.16129,12,31,1,5,0.16129,18,0,12.091107,6.886751,6.427977,3.059401,0,369.65198,24,0,0,13,1,6,0,3,1,0,0,25,18.120956,7.999636,10.964364,4.17667,0,0.425716,5.643856,126,2.019608,2.219103,-2.219103,0.188137,0.144574,6.699551,59.23584,15.710309,8.619013,0,12.949531,18.091003,36.764713,29.581947,0,71.451813,5.682576,19.249496,0.136891,0.802551,0.573128,0.088217,0.197449,0.426872,0.109231,228.06319,162.86743,25.068964,56.109501,121.30525,31.040535,2.216,-2.22,2.216,-2.22,0.188177,0.144595,0.802551,0.573128,0.088217,0.197449,0.426872,0.109231,228.06319,162.86743,25.068964,56.109501,121.30525,31.040535,0.188177,0.144595,20.313601,7.709141,5.761905,15.881789,5.958221,4.41643,3.9428,36.504757,18.455242,7.277551,3,0,0,1,16,24.932074,0,0,5.682576,211.56635,35.35939,0,5.0692,0,56.840595,0,0,32.990112,0,15.519032,90.430046,0,131.66608,7.20152,23.862217,123.33174,15.519032,9.127897,23.839277,87.358269,5.258784,39.148643,54.880001,1.052373,284.1727,351.25558,3.52705,5.144215,-259.02606,-1401.4089,-269.86658,-9.78424,9.78424,-1.60113,51.978359,5.538756,1.683055,40.520344,0.00962,-5.605861,1.097193,3.625051,0.507527,1.187397,38.837288,5.506587,-256.78351,-1392.021,-265.0787,-10.03333,10.03333,-1.71221,0.585206,6635.23,4.236737,5.233342,-232.98416,-1349.8838,-288.21844,-9.60376,9.60376,-1.6486,525.23944,174.42004,350.81937,456.34158,68.89785,386.51483,778.81903,176.39932,392.3042,0.332077,0.667923,0.868826,0.131174,0.735883,1.482789,297.18652,1.388609,0.012653,3.533986,1.916151,0.397526,266.20312
mol2703,O=C1OC(C)=CC(=O)C1,187.5,4,0.25,0.333333,3,1.959148,6.025723,84,9,0,15,22.828922,1.521928,6,1,0.066667,0,15,3,1,0.066667,12,0,5.009202,3.784457,2.600954,1.784457,1,126.111,9,0,0,6,0,0,0,0,3,0,0,9,6.853371,4.146265,4.18154,2.210343,0,0.764205,4.169925,42,2.391913,0.855439,-0.855439,0.320715,0.341428,33.581833,21.425219,0,8.458519,0,14.708499,0,18.747677,0,0,0,0,29.637598,0,0.649602,0.382313,0.234179,0.350398,0.617687,0.116218,82.213249,48.385277,29.637598,44.346096,78.174072,14.708499,0.857,-0.855,0.857,-0.855,0.31972,0.34152,0.649602,0.382313,0.234179,0.350398,0.617687,0.116218,82.213249,48.385277,29.637598,44.346096,78.174072,14.708499,0.31972,0.34152,7.111111,2.722222,2,5.123135,1.869272,1.309972,1.064059,16.966759,10.391242,3.115905,2,0,0,0,3,27.133842,0,0,0,61.02544,34.129295,0,0.4062,0,13.433075,58.724319,0,0,5.243428,0,17.643185,18.868406,33.326015,2.9473,58.724319,0,0,5.243428,0,36.511589,13.433075,33.326015,43.369999,0.820542,126.55935,153.6924,0.237,2.3941,-78.560555,-314.2511,-99.523743,-10.34739,10.34739,-0.70902,10.847676,11.406198,-4.519536,3.400096,0.000247,-2.372207,-0.181912,0.4658,1.593693,-4.242753,7.919632,2.154001,-78.854034,-313.59012,-106.28151,-10.26471,10.26471,-0.81421,0.406458,532.41248,2.054696,2.076742,-73.03978,-307.40524,-109.05856,-10.31825,10.31825,-0.70184,289.15372,181.05954,108.09419,186.18622,102.96751,155.16803,92.420532,72.965347,62.74749,0.626171,0.373829,0.6439,0.3561,0.536628,0.319624,138.06769,1.119587,0.057068,1.93099,1.24924,0.461291,112.64062
mol1727,C(C#Cc1ccccc1)#Cc1ccccc1,147.5,11,0.454545,0.833333,6,3.255695,7.632836,544,17,12,26,24.992151,0.961237,10,3,0.111111,12,27,0,5,0.185185,13,2,8.773502,8.773502,5.071367,5.071367,0,202.256,16,0,0,16,0,0,0,0,0,0,0,17,11.054195,11.054195,7.94949,7.94949,0,0.565101,5.087463,74,1.484122,0.674344,-0.674344,0.093383,0.091476,4.417079,42.653858,0,0,0,0,0,80.636604,105.14642,0,0,0,0,0,1,0.797852,0,0,0.202148,0,232.85396,185.78302,0,0,47.070938,0,0.676,-0.674,0.676,-0.674,0.093195,0.091988,1,0.797852,0,0,0.202148,0,232.85396,185.78302,0,0,47.070938,0,0.093195,0.091988,12.456747,7.35,4.816635,7.401865,4.196095,2.66762,1.941183,34.82793,10.93207,6.778007,0,0,0,0,16,0,0,0,0,225.73601,0,0,3.089816,0,0,0,68.122292,6.37115,0,0,176.43184,0,0,6.664,0,0,0,74.493446,0,176.43184,0,0,0,0.636118,232.85396,317.9537,5.358,0.015166,-94.608444,-503.25336,148.70203,-9.07729,9.07729,-0.38061,29.164328,0.117633,0.309279,26.851631,0.000024,-2.077711,-0.049866,2.24476,0.013017,0.000147,26.542351,0.011,-94.637398,-501.24081,134.58266,-8.89211,8.89211,-0.33839,0.001743,3957.6914,4.423543,0.009487,-88.683098,-491.78809,149.55415,-9.18927,9.18927,-0.38826,490.46051,224.25783,266.2027,490.46051,0,151.5983,179.42061,41.944855,27.822315,0.457239,0.542761,1,0,0.309094,0.365821,254.86446,0.833777,0.040911,4.749665,0.97637,0.960688,242.57812
mol595,Ic1ccc2oc(CCC(=O)C)c(c2c1)c1oc(C)cc1,93.5,9,0.444444,0.8,5,3.02691,8.516875,888,30,14,36,53.272186,1.479783,15,6,0.157895,15,38,1,6,0.157895,22,0,14.061172,10.300965,7.894177,5.605825,1,394.20801,21,0,0,17,0,0,1,0,3,0,0,23,14.982763,11.568549,10.041714,7.25402,0,0.482506,5.523562,112,1.723898,1.408538,-1.408538,0.098717,0.326475,65.305122,23.535469,42.292599,0,0,0,0,145.75989,0,0,0,0,13.566921,5.007512,0.937135,0.556184,0.062865,0.062865,0.443816,0,276.89307,164.33432,18.574432,18.574432,131.13319,0,1.412,-1.408,1.412,-1.408,0.098442,0.326705,0.937135,0.556184,0.062865,0.062865,0.443816,0,276.89307,164.33432,18.574432,18.574432,131.13319,0,0.098442,0.326705,15.879017,6.629936,3.504597,13.351407,5.523221,2.898893,3.51156,47.677895,24.778105,9.191131,1,0,0,0,13,13.566921,0,0,0,223.92355,47.30011,0,5.39869,0,5.687611,23.862217,0,10.897642,37.883099,0,105.91914,18.868406,123.43404,9.1172,42.876907,0,0,10.897642,17.703213,125.95274,5.687611,123.43404,43.349998,0.968188,295.4675,407.16077,4.159,3.006507,-159.97781,-1032.9048,-11.21707,-8.63017,8.63017,-0.66682,21.351006,4.120421,-5.237001,14.16481,0.056987,-4.092124,-0.033367,1.631025,0.120113,1.411128,19.401812,2.489165,-160.10803,-1026.7053,-49.78442,-8.70233,8.70233,-0.77251,1.296264,6637.6025,4.103391,2.73363,-148.01607,-1015.7662,-29.242371,-8.67095,8.67095,-0.69745,540.03082,275.32257,264.70828,496.66248,43.368378,388.75549,372.70926,10.614309,16.046238,0.509827,0.490173,0.919693,0.080307,0.719876,0.690163,336.49216,1.314232,0.043021,3.107998,2.158179,0.644642,299.95312
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